Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/525009/Gau-25070.inp" -scrdir="/scratch/webmo-13362/525009/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 25071. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcFC) SCRF=(PCM,Solvent=2-meth yl-2-propanol) Geom=Connectivity FREQ ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=3,38=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=67,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=67/2; 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=1,10=4,11=1,18=20,26=3/3(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=67,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=67/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- C11H24OBr(-1) cis Zaitsev ------------------------- 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 H 13 B13 12 A12 9 D11 0 C 13 B14 12 A13 9 D12 0 H 15 B15 13 A14 12 D13 0 H 15 B16 13 A15 12 D14 0 H 15 B17 13 A16 12 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 C 24 B24 23 A23 1 D22 0 H 25 B25 24 A24 23 D23 0 H 25 B26 24 A25 23 D24 0 H 25 B27 24 A26 23 D25 0 C 24 B28 23 A27 25 D26 0 H 29 B29 24 A28 23 D27 0 H 29 B30 24 A29 23 D28 0 H 29 B31 24 A30 23 D29 0 C 24 B32 23 A31 25 D30 0 H 33 B33 24 A32 23 D31 0 H 33 B34 24 A33 23 D32 0 H 33 B35 24 A34 23 D33 0 Br 1 B36 2 A35 3 D34 0 Variables: B1 1.53363 B2 1.53242 B3 1.09651 B4 1.0973 B5 1.09725 B6 1.09968 B7 1.09969 B8 1.5338 B9 1.1016 B10 1.10121 B11 1.52578 B12 1.43755 B13 1.09 B14 1.08861 B15 1.09 B16 1.09 B17 1.09 B18 1.09957 B19 1.09871 B20 1.10088 B21 2.93237 B22 3.91651 B23 1.38662 B24 1.55284 B25 1.0999 B26 1.09766 B27 1.09746 B28 1.55136 B29 1.09771 B30 1.09963 B31 1.0973 B32 1.55119 B33 1.09749 B34 1.09721 B35 1.09909 B36 4.93441 A1 113.34697 A2 111.54022 A3 111.13138 A4 111.11183 A5 109.20826 A6 109.20835 A7 113.58304 A8 109.39492 A9 109.22665 A10 113.2161 A11 117.80067 A12 118.10481 A13 115.15874 A14 109.47122 A15 109.47122 A16 109.47122 A17 111.79433 A18 109.59679 A19 109.08906 A20 150.63655 A21 145.83813 A22 106.29351 A23 110.54738 A24 113.19561 A25 110.0974 A26 109.59399 A27 108.77993 A28 109.82043 A29 113.00038 A30 109.79118 A31 112.62229 A32 110.21248 A33 110.51515 A34 112.45234 A35 117.55334 D1 179.86029 D2 -59.9537 D3 59.67467 D4 122.21304 D5 -122.2908 D6 179.25433 D7 -59.40248 D8 56.08515 D9 178.4277 D10 -179.58014 D11 -177.01507 D12 43.0682 D13 48.4313 D14 168.4313 D15 -71.5687 D16 48.66394 D17 -58.21663 D18 57.34699 D19 -129.14078 D20 -96.25928 D21 -2.56733 D22 56.28161 D23 175.90725 D24 -63.19938 D25 55.01053 D26 118.83744 D27 60.86806 D28 -178.20627 D29 -57.31194 D30 -121.37078 D31 -57.51159 D32 61.54895 D33 -177.98435 D34 154.13812 3 tetrahedral angles replaced. Add virtual bond connecting atoms H22 and C12 Dist= 2.40D+00. Add virtual bond connecting atoms O23 and H22 Dist= 2.71D+00. Add virtual bond connecting atoms Br37 and C13 Dist= 4.48D+00. Add virtual bond connecting atoms Br37 and H18 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.5338 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.1009 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5324 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0997 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0997 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) 1.0973 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.1016 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.1012 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5258 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4376 calculate D2E/DX2 analytically ! ! R15 R(12,19) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(12,22) 1.2695 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.09 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0886 calculate D2E/DX2 analytically ! ! R19 R(13,37) 2.3684 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.09 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.09 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.09 calculate D2E/DX2 analytically ! ! R23 R(18,37) 2.3161 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.4361 calculate D2E/DX2 analytically ! ! R25 R(23,24) 1.3866 calculate D2E/DX2 analytically ! ! R26 R(24,25) 1.5528 calculate D2E/DX2 analytically ! ! R27 R(24,29) 1.5514 calculate D2E/DX2 analytically ! ! R28 R(24,33) 1.5512 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.0999 calculate D2E/DX2 analytically ! ! R30 R(25,27) 1.0977 calculate D2E/DX2 analytically ! ! R31 R(25,28) 1.0975 calculate D2E/DX2 analytically ! ! R32 R(29,30) 1.0977 calculate D2E/DX2 analytically ! ! R33 R(29,31) 1.0996 calculate D2E/DX2 analytically ! ! R34 R(29,32) 1.0973 calculate D2E/DX2 analytically ! ! R35 R(33,34) 1.0975 calculate D2E/DX2 analytically ! ! R36 R(33,35) 1.0972 calculate D2E/DX2 analytically ! ! R37 R(33,36) 1.0991 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 113.583 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 109.5968 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 109.0891 calculate D2E/DX2 analytically ! ! A4 A(9,1,20) 109.274 calculate D2E/DX2 analytically ! ! A5 A(9,1,21) 109.0823 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 105.9308 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.347 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 109.2083 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 109.2083 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 109.3776 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 109.438 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 105.9986 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.5402 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 111.1314 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.1118 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.6909 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.7011 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.4772 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 109.3949 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 109.2266 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 113.2161 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.8966 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.3079 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.5375 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 117.8007 calculate D2E/DX2 analytically ! ! A26 A(9,12,19) 111.7943 calculate D2E/DX2 analytically ! ! A27 A(9,12,22) 110.6265 calculate D2E/DX2 analytically ! ! A28 A(13,12,19) 111.9515 calculate D2E/DX2 analytically ! ! A29 A(13,12,22) 100.781 calculate D2E/DX2 analytically ! ! A30 A(19,12,22) 102.1564 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 118.1048 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 115.1587 calculate D2E/DX2 analytically ! ! A33 A(12,13,37) 111.6849 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 114.2423 calculate D2E/DX2 analytically ! ! A35 A(14,13,37) 102.0817 calculate D2E/DX2 analytically ! ! A36 A(15,13,37) 91.1809 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 109.4712 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 109.4712 calculate D2E/DX2 analytically ! ! A39 A(13,15,18) 109.4712 calculate D2E/DX2 analytically ! ! A40 A(16,15,17) 109.4712 calculate D2E/DX2 analytically ! ! A41 A(16,15,18) 109.4712 calculate D2E/DX2 analytically ! ! A42 A(17,15,18) 109.4712 calculate D2E/DX2 analytically ! ! A43 A(15,18,37) 93.9587 calculate D2E/DX2 analytically ! ! A44 A(22,23,24) 119.159 calculate D2E/DX2 analytically ! ! A45 A(23,24,25) 110.5474 calculate D2E/DX2 analytically ! ! A46 A(23,24,29) 108.7799 calculate D2E/DX2 analytically ! ! A47 A(23,24,33) 112.6223 calculate D2E/DX2 analytically ! ! A48 A(25,24,29) 108.3369 calculate D2E/DX2 analytically ! ! A49 A(25,24,33) 108.3575 calculate D2E/DX2 analytically ! ! A50 A(29,24,33) 108.0817 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 113.1956 calculate D2E/DX2 analytically ! ! A52 A(24,25,27) 110.0974 calculate D2E/DX2 analytically ! ! A53 A(24,25,28) 109.594 calculate D2E/DX2 analytically ! ! A54 A(26,25,27) 107.9304 calculate D2E/DX2 analytically ! ! A55 A(26,25,28) 108.214 calculate D2E/DX2 analytically ! ! A56 A(27,25,28) 107.6367 calculate D2E/DX2 analytically ! ! A57 A(24,29,30) 109.8204 calculate D2E/DX2 analytically ! ! A58 A(24,29,31) 113.0004 calculate D2E/DX2 analytically ! ! A59 A(24,29,32) 109.7912 calculate D2E/DX2 analytically ! ! A60 A(30,29,31) 108.2134 calculate D2E/DX2 analytically ! ! A61 A(30,29,32) 107.651 calculate D2E/DX2 analytically ! ! A62 A(31,29,32) 108.2051 calculate D2E/DX2 analytically ! ! A63 A(24,33,34) 110.2125 calculate D2E/DX2 analytically ! ! A64 A(24,33,35) 110.5151 calculate D2E/DX2 analytically ! ! A65 A(24,33,36) 112.4523 calculate D2E/DX2 analytically ! ! A66 A(34,33,35) 107.8081 calculate D2E/DX2 analytically ! ! A67 A(34,33,36) 107.931 calculate D2E/DX2 analytically ! ! A68 A(35,33,36) 107.7606 calculate D2E/DX2 analytically ! ! A69 A(13,37,18) 44.6162 calculate D2E/DX2 analytically ! ! A70 L(12,22,23,3,-1) 184.3611 calculate D2E/DX2 analytically ! ! A71 L(12,22,23,3,-2) 168.3633 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 179.2543 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -58.5326 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 56.9635 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) -58.2166 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,7) 63.9964 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,8) 179.4926 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) 57.347 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,7) 179.56 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,8) -64.9438 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -59.4025 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) 56.0851 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,12) 178.4277 calculate D2E/DX2 analytically ! ! D13 D(20,1,9,10) 177.8905 calculate D2E/DX2 analytically ! ! D14 D(20,1,9,11) -66.6219 calculate D2E/DX2 analytically ! ! D15 D(20,1,9,12) 55.7207 calculate D2E/DX2 analytically ! ! D16 D(21,1,9,10) 62.5086 calculate D2E/DX2 analytically ! ! D17 D(21,1,9,11) 177.9962 calculate D2E/DX2 analytically ! ! D18 D(21,1,9,12) -59.6612 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 179.8603 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,5) -59.9537 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,6) 59.6747 calculate D2E/DX2 analytically ! ! D22 D(7,2,3,4) 57.7415 calculate D2E/DX2 analytically ! ! D23 D(7,2,3,5) 177.9275 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,6) -62.4441 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -57.9766 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,5) 62.2094 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,6) -178.1623 calculate D2E/DX2 analytically ! ! D28 D(1,9,12,13) -179.5801 calculate D2E/DX2 analytically ! ! D29 D(1,9,12,19) 48.6639 calculate D2E/DX2 analytically ! ! D30 D(1,9,12,22) -64.4669 calculate D2E/DX2 analytically ! ! D31 D(10,9,12,13) 58.2015 calculate D2E/DX2 analytically ! ! D32 D(10,9,12,19) -73.5544 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,22) 173.3147 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -57.4109 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,19) 170.8332 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,22) 57.7023 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,14) -177.0151 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) 43.0682 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,37) -59.1286 calculate D2E/DX2 analytically ! ! D40 D(19,12,13,14) -45.3299 calculate D2E/DX2 analytically ! ! D41 D(19,12,13,15) 174.7533 calculate D2E/DX2 analytically ! ! D42 D(19,12,13,37) 72.5566 calculate D2E/DX2 analytically ! ! D43 D(22,12,13,14) 62.6008 calculate D2E/DX2 analytically ! ! D44 D(22,12,13,15) -77.3159 calculate D2E/DX2 analytically ! ! D45 D(22,12,13,37) -179.5127 calculate D2E/DX2 analytically ! ! D46 D(9,12,23,24) -44.5079 calculate D2E/DX2 analytically ! ! D47 D(13,12,23,24) 83.6862 calculate D2E/DX2 analytically ! ! D48 D(19,12,23,24) -162.4437 calculate D2E/DX2 analytically ! ! D49 D(12,13,15,16) 48.4313 calculate D2E/DX2 analytically ! ! D50 D(12,13,15,17) 168.4313 calculate D2E/DX2 analytically ! ! D51 D(12,13,15,18) -71.5687 calculate D2E/DX2 analytically ! ! D52 D(14,13,15,16) -93.04 calculate D2E/DX2 analytically ! ! D53 D(14,13,15,17) 26.96 calculate D2E/DX2 analytically ! ! D54 D(14,13,15,18) 146.96 calculate D2E/DX2 analytically ! ! D55 D(37,13,15,16) 163.1395 calculate D2E/DX2 analytically ! ! D56 D(37,13,15,17) -76.8605 calculate D2E/DX2 analytically ! ! D57 D(37,13,15,18) 43.1395 calculate D2E/DX2 analytically ! ! D58 D(12,13,37,18) 92.169 calculate D2E/DX2 analytically ! ! D59 D(14,13,37,18) -140.7056 calculate D2E/DX2 analytically ! ! D60 D(15,13,37,18) -25.593 calculate D2E/DX2 analytically ! ! D61 D(13,15,18,37) -44.4882 calculate D2E/DX2 analytically ! ! D62 D(16,15,18,37) -164.4882 calculate D2E/DX2 analytically ! ! D63 D(17,15,18,37) 75.5118 calculate D2E/DX2 analytically ! ! D64 D(15,18,37,13) 25.6178 calculate D2E/DX2 analytically ! ! D65 D(22,23,24,25) 95.8819 calculate D2E/DX2 analytically ! ! D66 D(22,23,24,29) -145.2807 calculate D2E/DX2 analytically ! ! D67 D(22,23,24,33) -25.4889 calculate D2E/DX2 analytically ! ! D68 D(23,24,25,26) 175.9072 calculate D2E/DX2 analytically ! ! D69 D(23,24,25,27) -63.1994 calculate D2E/DX2 analytically ! ! D70 D(23,24,25,28) 55.0105 calculate D2E/DX2 analytically ! ! D71 D(29,24,25,26) 56.8012 calculate D2E/DX2 analytically ! ! D72 D(29,24,25,27) 177.6945 calculate D2E/DX2 analytically ! ! D73 D(29,24,25,28) -64.0955 calculate D2E/DX2 analytically ! ! D74 D(33,24,25,26) -60.2308 calculate D2E/DX2 analytically ! ! D75 D(33,24,25,27) 60.6626 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,28) 178.8725 calculate D2E/DX2 analytically ! ! D77 D(23,24,29,30) 60.8681 calculate D2E/DX2 analytically ! ! D78 D(23,24,29,31) -178.2063 calculate D2E/DX2 analytically ! ! D79 D(23,24,29,32) -57.3119 calculate D2E/DX2 analytically ! ! D80 D(25,24,29,30) -178.9168 calculate D2E/DX2 analytically ! ! D81 D(25,24,29,31) -57.9911 calculate D2E/DX2 analytically ! ! D82 D(25,24,29,32) 62.9032 calculate D2E/DX2 analytically ! ! D83 D(33,24,29,30) -61.7075 calculate D2E/DX2 analytically ! ! D84 D(33,24,29,31) 59.2181 calculate D2E/DX2 analytically ! ! D85 D(33,24,29,32) -179.8875 calculate D2E/DX2 analytically ! ! D86 D(23,24,33,34) -57.5116 calculate D2E/DX2 analytically ! ! D87 D(23,24,33,35) 61.5489 calculate D2E/DX2 analytically ! ! D88 D(23,24,33,36) -177.9844 calculate D2E/DX2 analytically ! ! D89 D(25,24,33,34) 179.8793 calculate D2E/DX2 analytically ! ! D90 D(25,24,33,35) -61.0602 calculate D2E/DX2 analytically ! ! D91 D(25,24,33,36) 59.4065 calculate D2E/DX2 analytically ! ! D92 D(29,24,33,34) 62.6833 calculate D2E/DX2 analytically ! ! D93 D(29,24,33,35) -178.2561 calculate D2E/DX2 analytically ! ! D94 D(29,24,33,36) -57.7894 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 212 maximum allowed number of steps= 222. 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 1.533631 3 6 0 1.406944 0.000000 2.140925 4 1 0 1.372374 0.002487 3.236891 5 1 0 1.973230 -0.885972 1.827183 6 1 0 1.974620 0.883545 1.823040 7 1 0 -0.553570 0.878611 1.895429 8 1 0 -0.554766 -0.877866 1.895434 9 6 0 -1.405576 -0.018294 -0.613637 10 1 0 -1.940754 -0.919742 -0.275267 11 1 0 -1.981214 0.837173 -0.227014 12 6 0 -1.396517 0.020302 -2.138903 13 6 0 -2.663963 0.016275 -2.817229 14 1 0 -2.663057 -0.006331 -3.906995 15 6 0 -3.422662 0.665881 -2.384258 16 1 0 -2.996663 1.653129 -2.205464 17 1 0 -4.263147 0.752122 -3.072915 18 1 0 -3.767844 0.242827 -1.440874 19 1 0 -0.701582 -0.719440 -2.561878 20 1 0 0.545182 0.879859 -0.368507 21 1 0 0.561320 -0.875925 -0.360030 22 1 0 -0.907631 1.115217 -2.555640 23 8 0 -0.239779 2.186136 -3.240730 24 6 0 -0.442809 3.490408 -2.816021 25 6 0 0.690474 3.931872 -1.850564 26 1 0 0.611458 4.984783 -1.542474 27 1 0 0.676486 3.312650 -0.944351 28 1 0 1.664196 3.788687 -2.336127 29 6 0 -0.423052 4.427098 -4.052529 30 1 0 -1.228889 4.148102 -4.743733 31 1 0 -0.547149 5.487729 -3.790129 32 1 0 0.528175 4.315456 -4.588048 33 6 0 -1.801859 3.677439 -2.092016 34 1 0 -2.626718 3.375482 -2.749973 35 1 0 -1.846260 3.053747 -1.190400 36 1 0 -1.975585 4.719238 -1.787908 37 35 0 -3.936609 -1.908279 -2.282528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533631 0.000000 3 C 2.561845 1.532416 0.000000 4 H 3.515805 2.187353 1.096514 0.000000 5 H 2.831463 2.182832 1.097296 1.771345 0.000000 6 H 2.829001 2.182552 1.097250 1.771423 1.769522 7 H 2.161261 1.099679 2.162370 2.505270 3.082714 8 H 2.161269 1.099688 2.163151 2.507668 2.528930 9 C 1.533796 2.566465 3.936778 4.748053 4.257558 10 H 2.165230 2.807946 4.229774 4.915544 4.443051 11 H 2.162777 2.779558 4.217536 4.893046 4.777717 12 C 2.554521 3.929145 5.116321 6.047003 5.282648 13 C 3.877337 5.101662 6.415282 7.276303 6.624815 14 H 4.728268 6.057419 7.289876 8.204870 7.426286 15 C 4.224062 5.244795 6.651750 7.418207 7.018557 16 H 4.071473 5.068891 6.404349 7.171634 6.885427 17 H 5.308758 6.321422 7.739493 8.493215 8.098562 18 H 4.041253 4.806588 6.298149 6.954214 6.701814 19 H 2.751913 4.216990 5.203828 6.200661 5.142587 20 H 1.098714 2.165527 2.795360 3.801701 3.158882 21 H 1.100885 2.160620 2.781565 3.790417 2.603362 22 H 2.932372 4.334703 5.353382 6.323766 5.613668 23 O 3.916505 5.256539 6.037640 7.023314 6.326057 24 C 4.506551 5.594506 6.338442 7.217910 6.822703 25 C 4.400109 5.233464 5.648445 6.464306 6.195394 26 H 5.253681 5.889343 6.248863 6.945833 6.904692 27 H 3.510424 4.191858 4.585427 5.378125 5.195322 28 H 4.751966 5.665573 5.870632 6.743812 6.267462 29 C 6.016740 7.140263 7.829876 8.714148 8.279003 30 H 6.420274 7.623793 8.458894 9.361787 8.875382 31 H 6.691757 7.665309 8.313305 9.118742 8.861747 32 H 6.320784 7.508468 8.042044 8.974634 8.384404 33 C 4.598563 5.469513 6.460477 7.209596 7.101840 34 H 5.084868 6.053329 7.182284 7.950622 7.763367 35 H 3.761795 4.489364 5.568342 6.266634 6.262243 36 H 5.419479 6.099735 7.010595 7.661931 7.751155 37 Br 4.934405 5.805299 7.194583 7.893055 7.270560 6 7 8 9 10 6 H 0.000000 7 H 2.529231 0.000000 8 H 3.083115 1.756477 0.000000 9 C 4.263383 2.797457 2.785351 0.000000 10 H 4.794255 3.141699 2.575782 1.101598 0.000000 11 H 4.455726 2.558251 3.079106 1.101208 1.758043 12 C 5.273210 4.209880 4.217952 1.525781 2.157085 13 C 6.618210 5.235125 5.239980 2.537824 2.803700 14 H 7.425175 6.237081 6.234792 3.525281 3.813855 15 C 6.846852 5.156808 5.378080 2.769807 3.026235 16 H 6.444746 4.835897 5.402421 2.803412 3.385301 17 H 7.930787 6.201726 6.410416 3.848025 4.001934 18 H 6.636229 4.676183 4.765581 2.516508 2.459362 19 H 5.381367 4.737431 4.462541 2.186974 2.608497 20 H 2.616522 2.516479 3.070002 2.161533 3.070364 21 H 3.139896 3.067324 2.516500 2.160678 2.503893 22 H 5.247274 4.471394 4.889678 2.303079 3.226221 23 O 5.678210 5.309257 5.988948 3.622182 4.618848 24 C 5.844705 5.388089 6.425897 4.253046 5.305534 25 C 4.943348 4.990241 6.222274 4.639743 5.739606 26 H 5.477686 5.480613 6.895646 5.473750 6.556143 27 H 3.904376 3.937249 5.209681 3.942022 5.021031 28 H 5.082802 5.594023 6.678818 5.184937 6.277906 29 C 7.268281 6.927265 7.971088 5.705509 6.720106 30 H 8.002644 7.431292 8.354240 5.869221 6.793893 31 H 7.685408 7.319124 8.535014 6.414303 7.439897 32 H 7.414328 7.417382 8.377284 6.190050 7.218240 33 C 6.115169 5.029053 6.181083 4.000135 4.945092 34 H 6.949425 5.666751 6.630517 4.191996 5.004365 35 H 5.328200 3.990564 5.162161 3.156627 4.078604 36 H 6.584497 5.508132 6.849328 4.914064 5.838440 37 Br 7.719624 6.055331 5.473023 3.572586 2.998290 11 12 13 14 15 11 H 0.000000 12 C 2.159738 0.000000 13 C 2.801648 1.437554 0.000000 14 H 3.836491 2.175082 1.090000 0.000000 15 C 2.600157 2.140616 1.088612 1.829643 0.000000 16 H 2.368793 2.287142 1.778830 2.400064 1.090000 17 H 3.648781 3.102500 1.778830 1.957352 1.090000 18 H 2.240256 2.481925 1.778830 2.713740 1.090000 19 H 3.084168 1.099574 2.111261 2.482992 3.058585 20 H 2.530715 2.764658 4.128029 4.857883 4.455651 21 H 3.068693 2.792980 4.151662 4.871730 4.727238 22 H 2.579223 1.269456 2.088253 2.483053 2.560597 23 O 3.732932 2.691263 3.280901 3.335131 3.629802 24 C 4.013640 3.661923 4.123484 4.283329 4.128425 25 C 4.398976 4.442865 5.245815 5.566374 5.279149 26 H 5.065082 5.388298 6.086004 6.420641 5.969559 27 H 3.702152 4.069871 5.052955 5.562863 5.087409 28 H 5.142840 4.858763 5.761553 5.966147 5.969117 29 C 5.472659 4.901984 5.099313 4.969316 5.091909 30 H 5.650575 4.883848 4.779419 4.473957 4.744009 31 H 6.031584 5.774143 5.946783 5.888584 5.787509 32 H 6.116707 5.305761 5.639902 5.415315 5.812503 33 C 3.402574 3.679830 3.830571 4.195947 3.432475 34 H 3.636621 3.625470 3.360087 3.574449 2.847668 35 H 2.420646 3.209940 3.541390 4.172664 3.100362 36 H 4.184119 4.747474 4.863252 5.224380 4.345039 37 Br 3.947938 3.192510 2.368426 2.806818 2.626936 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779963 0.000000 19 H 3.320167 3.887338 3.403612 0.000000 20 H 4.064114 5.518167 4.489763 2.987147 0.000000 21 H 4.739302 5.769381 4.600162 2.543136 1.755879 22 H 2.185412 3.414512 3.191329 1.846202 2.636212 23 O 2.992705 4.274581 4.411708 3.019350 3.251490 24 C 3.204769 4.707354 4.847026 4.225443 3.712333 25 C 4.348977 6.011930 5.801163 4.906984 3.395937 26 H 4.955604 6.634715 6.455598 5.941499 4.270011 27 H 4.223321 5.957102 5.424243 4.557764 2.503459 28 H 5.128478 6.700520 6.548408 5.096182 3.685783 29 C 4.210704 5.404759 5.959571 5.365302 5.205036 30 H 3.974007 4.850879 5.710196 5.360179 5.742068 31 H 4.818241 6.062096 6.587933 6.329407 5.842358 32 H 5.018882 6.160336 6.704236 5.564876 5.441336 33 C 2.353350 3.946844 4.010690 4.556745 4.038011 34 H 1.843869 3.108731 3.581820 4.528788 4.686200 35 H 2.077381 3.831799 3.414160 4.174707 3.334710 36 H 3.258524 4.756279 4.834343 5.639267 4.807265 37 Br 3.684163 2.794471 2.316057 3.457857 5.614592 21 22 23 24 25 21 H 0.000000 22 H 3.308046 0.000000 23 O 4.279767 1.436050 0.000000 24 C 5.109308 2.434212 1.386623 0.000000 25 C 5.035204 3.314305 2.417752 1.552845 0.000000 26 H 5.979012 4.278747 3.382470 2.228578 1.099902 27 H 4.230704 3.151887 2.716971 2.188051 1.097658 28 H 5.184582 3.716170 2.647942 2.181453 1.097455 29 C 6.536481 3.666612 2.390506 1.551364 2.516712 30 H 6.903807 3.753578 2.662080 2.183245 3.478669 31 H 7.313711 4.557715 3.361076 2.224650 2.777465 32 H 6.695347 4.053856 2.634203 2.182566 2.768988 33 C 5.414565 2.753101 2.446144 1.551187 2.516894 34 H 5.826653 2.846370 2.711617 2.187929 3.481705 35 H 4.682764 2.550059 2.745429 2.191573 2.764405 36 H 6.307184 3.836522 3.397104 2.217305 2.780601 37 Br 4.999312 4.288453 5.599012 6.452679 7.463501 26 27 28 29 30 26 H 0.000000 27 H 1.777079 0.000000 28 H 1.780109 1.771785 0.000000 29 C 2.771570 3.480194 2.776726 0.000000 30 H 3.786155 4.331713 3.780964 1.097713 0.000000 31 H 2.578232 3.785063 3.144982 1.099633 1.780092 32 H 3.119368 3.782082 2.576660 1.097304 1.771869 33 C 2.799151 2.755431 3.476421 2.511316 2.753438 34 H 3.812308 3.765020 4.330583 2.767434 2.554593 35 H 3.145351 2.547904 3.765120 3.478993 3.768943 36 H 2.612192 3.118262 3.796640 2.761197 3.101717 37 Br 8.291375 7.094326 7.989199 7.457545 7.075947 31 32 33 34 35 31 H 0.000000 32 H 1.779668 0.000000 33 C 2.781193 3.473658 0.000000 34 H 3.141356 3.770334 1.097487 0.000000 35 H 3.790850 4.332881 1.097212 1.773386 0.000000 36 H 2.576799 3.777914 1.099094 1.776294 1.774148 37 Br 8.274190 7.999037 5.982783 5.463740 5.493997 36 37 36 H 0.000000 37 Br 6.929231 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471974 2.361303 -0.389711 2 6 0 -0.497116 3.608704 0.502131 3 6 0 -1.353615 4.744901 -0.066874 4 1 0 -1.352768 5.619643 0.594313 5 1 0 -0.981695 5.067731 -1.047443 6 1 0 -2.395533 4.426835 -0.198017 7 1 0 -0.871597 3.333420 1.498764 8 1 0 0.531779 3.966335 0.653089 9 6 0 0.398414 1.227169 0.165892 10 1 0 1.434739 1.583188 0.279021 11 1 0 0.055287 0.970350 1.180273 12 6 0 0.387147 -0.023212 -0.708423 13 6 0 1.164091 -1.152053 -0.274098 14 1 0 1.199464 -2.029863 -0.919310 15 6 0 1.094743 -1.380497 0.788013 16 1 0 0.047114 -1.396652 1.088535 17 1 0 1.542874 -2.355394 0.979986 18 1 0 1.624804 -0.618180 1.358984 19 1 0 0.566677 0.216762 -1.766366 20 1 0 -1.496585 1.993125 -0.537326 21 1 0 -0.104331 2.640594 -1.389102 22 1 0 -0.774536 -0.533876 -0.743549 23 8 0 -2.020339 -1.172457 -1.063592 24 6 0 -2.946684 -1.390067 -0.055002 25 6 0 -3.996931 -0.246686 -0.023613 26 1 0 -4.795255 -0.411889 0.714744 27 1 0 -3.508884 0.707327 0.214130 28 1 0 -4.460506 -0.145501 -1.013193 29 6 0 -3.686305 -2.724590 -0.335610 30 1 0 -2.967315 -3.554024 -0.343837 31 1 0 -4.462920 -2.950318 0.409447 32 1 0 -4.160716 -2.685682 -1.324295 33 6 0 -2.290184 -1.489021 1.346924 34 1 0 -1.541958 -2.291816 1.359433 35 1 0 -1.780193 -0.551018 1.599774 36 1 0 -3.022582 -1.696689 2.139688 37 35 0 3.457938 -0.604013 -0.056480 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5061872 0.2797119 0.1925363 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1162.4728148646 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 19066323. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 6.13D-15 for 1665 687. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2507 2421. EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -3080.39576745 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 258 NBasis= 258 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 258 NOA= 67 NOB= 67 NVA= 191 NVB= 191 **** Warning!!: The largest alpha MO coefficient is 0.19711331D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 38 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= 12.4700, EpsInf= 1.9260) 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=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 12.4700, EpsInf= 1.9260) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=573573216. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 1.56D-01 1.76D-01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 5.52D-03 1.18D-02. 108 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 3.22D-05 9.25D-04. 108 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 5.71D-08 2.21D-05. 108 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 5.65D-11 8.07D-07. 51 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 3.59D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 591 with 114 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. 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eigenvalues -- -0.01706 0.08636 0.10403 0.11493 0.12751 Alpha virt. eigenvalues -- 0.13862 0.14499 0.15375 0.16493 0.16798 Alpha virt. eigenvalues -- 0.17975 0.18326 0.18573 0.18839 0.19864 Alpha virt. eigenvalues -- 0.20381 0.20994 0.21568 0.22094 0.22208 Alpha virt. eigenvalues -- 0.22592 0.23217 0.24022 0.24363 0.25530 Alpha virt. eigenvalues -- 0.27476 0.28075 0.28326 0.28901 0.29926 Alpha virt. eigenvalues -- 0.30535 0.32104 0.32848 0.35557 0.36255 Alpha virt. eigenvalues -- 0.38150 0.43288 0.48577 0.49666 0.51158 Alpha virt. eigenvalues -- 0.52268 0.52858 0.53914 0.54147 0.54818 Alpha virt. eigenvalues -- 0.56013 0.56730 0.56985 0.58050 0.58553 Alpha virt. eigenvalues -- 0.60234 0.61104 0.61898 0.62738 0.63363 Alpha virt. eigenvalues -- 0.63755 0.64730 0.68677 0.69488 0.69959 Alpha virt. eigenvalues -- 0.71008 0.72175 0.74137 0.74996 0.76265 Alpha virt. eigenvalues -- 0.77856 0.78868 0.81155 0.81647 0.83866 Alpha virt. eigenvalues -- 0.84073 0.85276 0.87736 0.88746 0.89445 Alpha virt. eigenvalues -- 0.90035 0.90289 0.91266 0.91975 0.92690 Alpha virt. eigenvalues -- 0.93131 0.93367 0.93753 0.94903 0.95697 Alpha virt. eigenvalues -- 0.95991 0.96699 0.97116 0.97656 0.98343 Alpha virt. eigenvalues -- 0.98818 0.99453 1.00596 1.02429 1.03050 Alpha virt. eigenvalues -- 1.04674 1.08637 1.11420 1.12544 1.15418 Alpha virt. eigenvalues -- 1.17445 1.19863 1.23304 1.24163 1.31415 Alpha virt. eigenvalues -- 1.34585 1.38082 1.42760 1.43790 1.44596 Alpha virt. eigenvalues -- 1.46479 1.47542 1.48766 1.49504 1.50775 Alpha virt. eigenvalues -- 1.55666 1.57116 1.60470 1.62663 1.68476 Alpha virt. eigenvalues -- 1.71404 1.75369 1.76385 1.80204 1.80784 Alpha virt. eigenvalues -- 1.84040 1.84646 1.86779 1.88397 1.89304 Alpha virt. eigenvalues -- 1.90499 1.93037 1.94122 1.95188 1.96258 Alpha virt. eigenvalues -- 1.97160 1.99913 2.01198 2.02987 2.03719 Alpha virt. eigenvalues -- 2.05363 2.11782 2.12689 2.15009 2.15105 Alpha virt. eigenvalues -- 2.17737 2.21688 2.24855 2.26415 2.26726 Alpha virt. eigenvalues -- 2.27844 2.29621 2.30506 2.30643 2.30959 Alpha virt. eigenvalues -- 2.33231 2.36404 2.39631 2.41320 2.42195 Alpha virt. eigenvalues -- 2.44274 2.45625 2.48243 2.56134 2.57633 Alpha virt. eigenvalues -- 2.62210 2.64837 2.65630 2.67818 2.71863 Alpha virt. eigenvalues -- 2.78963 2.79617 2.80902 2.87606 3.00580 Alpha virt. eigenvalues -- 3.01904 3.41521 4.03320 4.15710 4.23092 Alpha virt. eigenvalues -- 4.29088 4.34200 4.34864 4.40495 4.41498 Alpha virt. eigenvalues -- 4.48388 4.53297 4.66852 4.68964 8.71340 Alpha virt. eigenvalues -- 73.28151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.997779 0.383110 -0.041631 0.003976 -0.004298 -0.003941 2 C 0.383110 4.964056 0.369501 -0.027073 -0.034644 -0.034722 3 C -0.041631 0.369501 5.075108 0.370498 0.377106 0.377029 4 H 0.003976 -0.027073 0.370498 0.582574 -0.031633 -0.031660 5 H -0.004298 -0.034644 0.377106 -0.031633 0.579606 -0.032830 6 H -0.003941 -0.034722 0.377029 -0.031660 -0.032830 0.579344 7 H -0.039777 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-0.000000 0.000001 0.000000 -0.000003 -0.000000 20 H -0.000508 0.000077 0.005256 0.000125 0.000027 -0.000001 21 H 0.000011 -0.000000 -0.000002 -0.000001 0.000000 -0.000000 22 H 0.001097 -0.000060 0.000709 -0.000233 0.003026 0.000040 23 O -0.071043 0.004262 0.000427 0.004083 -0.068284 0.004125 24 C 0.334889 -0.015221 -0.025279 -0.023387 0.352306 -0.023187 25 C 5.340331 0.308272 0.358438 0.351695 -0.085177 0.007699 26 H 0.308272 0.659683 -0.031705 -0.030665 0.001670 -0.000286 27 H 0.358438 -0.031705 0.599201 -0.032718 0.006520 -0.000226 28 H 0.351695 -0.030665 -0.032718 0.611605 -0.007792 -0.000130 29 C -0.085177 0.001670 0.006520 -0.007792 5.303268 0.349626 30 H 0.007699 -0.000286 -0.000226 -0.000130 0.349626 0.614230 31 H 0.002699 -0.000641 -0.000150 0.000381 0.317248 -0.030473 32 H -0.008651 0.000537 -0.000100 0.005205 0.353729 -0.032685 33 C -0.082670 0.001448 -0.008053 0.007423 -0.078892 -0.009232 34 H 0.007400 -0.000272 -0.000062 -0.000222 -0.009169 0.005678 35 H -0.009206 0.000649 0.004626 -0.000041 0.006992 -0.000119 36 H 0.000201 0.000125 0.000361 -0.000245 -0.001564 0.000365 37 Br 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 -0.000000 -0.000005 0.000005 -0.000033 0.000002 2 C 0.000000 0.000000 0.000000 -0.000000 -0.000032 -0.000000 3 C 0.000000 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 -0.000000 -0.000000 -0.000002 -0.000000 0.000049 0.000000 8 H 0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.000000 9 C -0.000000 0.000000 -0.000924 0.000185 0.000025 -0.000008 10 H 0.000000 0.000000 0.000035 -0.000005 -0.000030 -0.000000 11 H -0.000000 -0.000000 -0.000937 -0.000065 0.004848 0.000036 12 C 0.000012 0.000012 0.003549 -0.000767 -0.000680 -0.000046 13 C 0.000004 0.000002 0.001401 0.001273 -0.000996 -0.000048 14 H 0.000000 0.000000 0.000052 0.000104 -0.000018 -0.000001 15 C -0.000004 0.000002 -0.010574 -0.008951 -0.003262 0.000481 16 H -0.000008 -0.000008 0.006902 0.013024 0.007314 -0.000152 17 H 0.000000 0.000000 -0.000058 0.000557 0.000052 -0.000012 18 H 0.000000 0.000000 0.000164 0.000017 -0.000244 -0.000011 19 H -0.000000 0.000000 -0.000040 -0.000011 0.000010 0.000000 20 H -0.000001 0.000000 -0.000024 -0.000014 0.000361 -0.000010 21 H -0.000000 -0.000000 -0.000003 -0.000000 0.000008 0.000000 22 H -0.000114 -0.000112 -0.008143 -0.000547 0.001302 0.000344 23 O 0.004017 0.003312 -0.066709 0.002654 0.000292 0.003864 24 C -0.020710 -0.024028 0.335356 -0.023767 -0.024172 -0.012146 25 C 0.002699 -0.008651 -0.082670 0.007400 -0.009206 0.000201 26 H -0.000641 0.000537 0.001448 -0.000272 0.000649 0.000125 27 H -0.000150 -0.000100 -0.008053 -0.000062 0.004626 0.000361 28 H 0.000381 0.005205 0.007423 -0.000222 -0.000041 -0.000245 29 C 0.317248 0.353729 -0.078892 -0.009169 0.006992 -0.001564 30 H -0.030473 -0.032685 -0.009232 0.005678 -0.000119 0.000365 31 H 0.652421 -0.031530 0.001307 0.000482 -0.000196 0.000599 32 H -0.031530 0.611019 0.007521 -0.000080 -0.000214 -0.000233 33 C 0.001307 0.007521 5.351731 0.351405 0.358417 0.313355 34 H 0.000482 -0.000080 0.351405 0.597572 -0.043295 -0.028148 35 H -0.000196 -0.000214 0.358417 -0.043295 0.595597 -0.031317 36 H 0.000599 -0.000233 0.313355 -0.028148 -0.031317 0.643297 37 Br 0.000000 0.000000 -0.000021 -0.000013 -0.000022 0.000000 37 1 C -0.000032 2 C 0.000005 3 C 0.000000 4 H -0.000000 5 H 0.000000 6 H -0.000000 7 H 0.000001 8 H -0.000012 9 C -0.013222 10 H 0.018180 11 H -0.000162 12 C -0.032894 13 C 0.105788 14 H -0.022874 15 C -0.099487 16 H 0.014394 17 H -0.006633 18 H -0.023741 19 H -0.001479 20 H -0.000013 21 H 0.000024 22 H 0.001200 23 O -0.000039 24 C -0.000000 25 C 0.000000 26 H 0.000000 27 H -0.000000 28 H 0.000000 29 C -0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 C -0.000021 34 H -0.000013 35 H -0.000022 36 H 0.000000 37 Br 35.676491 Mulliken charges: 1 1 C -0.257473 2 C -0.248057 3 C -0.447369 4 H 0.138883 5 H 0.141334 6 H 0.141673 7 H 0.126995 8 H 0.127992 9 C -0.267845 10 H 0.132343 11 H 0.125616 12 C -0.352661 13 C 0.013766 14 H 0.149668 15 C -0.427763 16 H 0.188305 17 H 0.137474 18 H 0.201232 19 H 0.102961 20 H 0.138807 21 H 0.122853 22 H 0.288832 23 O -0.753118 24 C 0.407608 25 C -0.454697 26 H 0.102124 27 H 0.123254 28 H 0.114891 29 C -0.443199 30 H 0.114555 31 H 0.104656 32 H 0.116300 33 C -0.473778 34 H 0.135030 35 H 0.133336 36 H 0.110911 37 Br -0.615439 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004188 2 C 0.006930 3 C -0.025478 9 C -0.009887 12 C 0.039132 13 C 0.163434 15 C 0.099248 23 O -0.753118 24 C 0.407608 25 C -0.114428 29 C -0.107688 33 C -0.094502 37 Br -0.615439 APT charges: 1 1 C -0.669507 2 C -0.691356 3 C -1.564274 4 H 0.791540 5 H 0.456182 6 H 0.321864 7 H 0.291661 8 H 0.413367 9 C -0.700796 10 H 0.374511 11 H 0.274868 12 C -0.623825 13 C -0.312606 14 H 0.520381 15 C -0.909251 16 H 0.184568 17 H 0.519715 18 H 0.348912 19 H 0.373245 20 H 0.264600 21 H 0.396709 22 H 0.366966 23 O -0.778733 24 C -0.025017 25 C -1.133486 26 H 0.584030 27 H 0.061071 28 H 0.494772 29 C -1.327601 30 H 0.245461 31 H 0.586908 32 H 0.508273 33 C -0.858155 34 H 0.232822 35 H 0.068718 36 H 0.596907 37 Br -0.683447 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008197 2 C 0.013672 3 C 0.005312 9 C -0.051417 12 C 0.116387 13 C 0.207775 15 C 0.143945 23 O -0.778733 24 C -0.025017 25 C 0.006388 29 C 0.013041 33 C 0.040293 37 Br -0.683447 Electronic spatial extent (au): = 5545.8806 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0198 Y= 3.3867 Z= 3.4955 Tot= 5.7278 Quadrupole moment (field-independent basis, Debye-Ang): XX= -153.8687 YY= -106.9003 ZZ= -106.2587 XY= -2.6035 XZ= -4.8228 YZ= -3.2711 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5261 YY= 15.4423 ZZ= 16.0838 XY= -2.6035 XZ= -4.8228 YZ= -3.2711 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.9306 YYY= -19.0885 ZZZ= -2.0928 XYY= 52.5456 XXY= 34.9172 XXZ= 16.6207 XZZ= 41.1531 YZZ= 0.6189 YYZ= 2.5269 XYZ= 7.0181 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4512.6651 YYYY= -2831.3213 ZZZZ= -408.0299 XXXY= -37.1257 XXXZ= 1.2930 YYYX= -94.1198 YYYZ= 5.6404 ZZZX= -5.3113 ZZZY= 1.9916 XXYY= -1185.0957 XXZZ= -730.4157 YYZZ= -535.1537 XXYZ= -16.2247 YYXZ= -16.9878 ZZXY= -30.5237 N-N= 1.162472814865D+03 E-N=-9.660249472685D+03 KE= 3.061664231354D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 337.730 10.649 193.198 12.529 -2.594 193.507 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 0.000088202 -0.000372808 -0.000765580 2 6 -0.000284635 0.000049270 0.000098593 3 6 0.000033828 -0.000016925 -0.000122841 4 1 -0.000032063 -0.000007031 -0.000039602 5 1 -0.000000090 0.000005624 -0.000000929 6 1 0.000012259 0.000001718 -0.000005644 7 1 -0.000008412 0.000004984 0.000010194 8 1 0.000016365 0.000012493 0.000006652 9 6 -0.000120882 0.001888891 -0.000744061 10 1 -0.000776901 -0.000265873 0.000060289 11 1 0.002383565 -0.000605810 0.002173418 12 6 0.036712520 -0.020603675 -0.012058874 13 6 0.529269702 -0.412889691 -0.285868784 14 1 0.019732831 -0.019416128 -0.005624913 15 6 -0.545913332 0.441226752 0.279929551 16 1 -0.009524551 0.011371262 0.002303599 17 1 -0.021785564 0.014825079 0.013329002 18 1 -0.009696874 0.025567089 0.012210449 19 1 0.002115346 -0.000495277 0.003024822 20 1 0.000055848 -0.000099238 0.000049935 21 1 -0.000085141 0.000174665 0.000041794 22 1 -0.000041148 -0.008847006 0.001125530 23 8 -0.002360515 0.003636301 0.001453989 24 6 0.002818631 -0.002138249 -0.001434713 25 6 -0.000061454 0.000384484 0.000299290 26 1 0.000122621 0.000081144 0.000132251 27 1 0.000002977 -0.000057455 0.000018277 28 1 -0.000422482 0.000134291 -0.000136590 29 6 -0.000678760 0.000519641 -0.000018984 30 1 0.000151561 -0.000122641 0.000049522 31 1 0.000017704 0.000021263 -0.000161167 32 1 -0.000032287 -0.000124111 0.000290758 33 6 0.001019563 0.003954331 -0.000298225 34 1 0.001699801 0.003496239 -0.000945671 35 1 0.000980385 0.000818014 0.000600255 36 1 -0.000520064 0.000074114 0.000407269 37 35 -0.004888549 -0.042185729 -0.009388863 ------------------------------------------------------------------- Cartesian Forces: Max 0.545913332 RMS 0.100007740 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.713746235 RMS 0.053989139 Search for a saddle point. Step number 1 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03388 -0.02372 -0.00298 0.00194 0.00222 Eigenvalues --- 0.00246 0.00264 0.00324 0.00347 0.00371 Eigenvalues --- 0.00431 0.00853 0.00881 0.02507 0.02601 Eigenvalues --- 0.02738 0.03050 0.03200 0.03523 0.03812 Eigenvalues --- 0.03959 0.03980 0.04033 0.04135 0.04256 Eigenvalues --- 0.04519 0.04573 0.04583 0.04646 0.04716 Eigenvalues --- 0.04722 0.04779 0.04863 0.05006 0.05485 Eigenvalues --- 0.05899 0.06149 0.06319 0.06402 0.07090 Eigenvalues --- 0.07368 0.07424 0.07510 0.07754 0.09586 Eigenvalues --- 0.09828 0.10623 0.10984 0.11436 0.11825 Eigenvalues --- 0.11879 0.11980 0.12303 0.12372 0.12494 Eigenvalues --- 0.13252 0.13543 0.13624 0.13908 0.14330 Eigenvalues --- 0.14574 0.15461 0.15911 0.16135 0.16586 Eigenvalues --- 0.17309 0.17741 0.18143 0.20014 0.20367 Eigenvalues --- 0.22706 0.24213 0.24352 0.25608 0.27849 Eigenvalues --- 0.28440 0.29426 0.31172 0.31940 0.32266 Eigenvalues --- 0.32414 0.32623 0.32696 0.32736 0.32921 Eigenvalues --- 0.33018 0.33092 0.33162 0.33261 0.33312 Eigenvalues --- 0.33334 0.33343 0.33383 0.33515 0.33709 Eigenvalues --- 0.33815 0.33881 0.33985 0.34109 0.34273 Eigenvalues --- 0.34478 0.38539 0.44835 0.78355 2.09826 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.57780 -0.45258 -0.33963 0.18253 0.15797 R23 D44 D46 D38 D61 1 0.14140 0.14016 0.13597 0.12777 0.12670 RFO step: Lambda0=2.501769776D-04 Lambda=-2.58497351D-01. 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)= 0.21674941 RMS(Int)= 0.01888194 Iteration 2 RMS(Cart)= 0.11969801 RMS(Int)= 0.00374142 Iteration 3 RMS(Cart)= 0.00704234 RMS(Int)= 0.00021482 Iteration 4 RMS(Cart)= 0.00001655 RMS(Int)= 0.00021466 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89814 0.00012 0.00000 -0.00124 -0.00124 2.89690 R2 2.89845 -0.00054 0.00000 0.00209 0.00209 2.90055 R3 2.07627 -0.00007 0.00000 -0.00365 -0.00365 2.07262 R4 2.08037 -0.00020 0.00000 0.00035 0.00035 2.08073 R5 2.89585 -0.00012 0.00000 0.00111 0.00111 2.89696 R6 2.07809 0.00002 0.00000 -0.00004 -0.00004 2.07805 R7 2.07811 -0.00002 0.00000 0.00004 0.00004 2.07815 R8 2.07211 -0.00003 0.00000 -0.00014 -0.00014 2.07197 R9 2.07359 -0.00002 0.00000 0.00018 0.00018 2.07377 R10 2.07350 0.00001 0.00000 0.00004 0.00004 2.07355 R11 2.08172 0.00061 0.00000 -0.00021 -0.00021 2.08150 R12 2.08098 -0.00095 0.00000 -0.00039 -0.00039 2.08059 R13 2.88331 0.00092 0.00000 0.00558 0.00558 2.88889 R14 2.71658 0.03442 0.00000 0.02743 0.02743 2.74401 R15 2.07789 0.00051 0.00000 -0.00092 -0.00092 2.07697 R16 2.39892 0.00204 0.00000 -0.05833 -0.05833 2.34059 R17 2.05980 0.00604 0.00000 0.00214 0.00214 2.06194 R18 2.05718 0.71375 0.00000 0.17695 0.17693 2.23411 R19 4.47568 -0.01377 0.00000 -0.05272 -0.05368 4.42200 R20 2.05980 0.00695 0.00000 0.00721 0.00721 2.06701 R21 2.05980 0.00955 0.00000 0.00432 0.00432 2.06412 R22 2.05980 0.02377 0.00000 0.00111 0.00124 2.06105 R23 4.37671 0.09280 0.00000 0.08994 0.09085 4.46756 R24 2.71374 0.00906 0.00000 0.12765 0.12765 2.84139 R25 2.62034 0.00547 0.00000 -0.00963 -0.00963 2.61071 R26 2.93445 0.00008 0.00000 -0.00233 -0.00233 2.93212 R27 2.93165 0.00005 0.00000 0.00499 0.00499 2.93664 R28 2.93132 -0.00190 0.00000 0.00025 0.00025 2.93157 R29 2.07851 0.00011 0.00000 -0.00024 -0.00024 2.07827 R30 2.07427 0.00005 0.00000 0.00036 0.00036 2.07463 R31 2.07389 -0.00033 0.00000 -0.00499 -0.00499 2.06890 R32 2.07438 -0.00011 0.00000 -0.00070 -0.00070 2.07368 R33 2.07800 -0.00003 0.00000 0.00110 0.00110 2.07911 R34 2.07360 -0.00015 0.00000 0.00472 0.00472 2.07833 R35 2.07395 -0.00167 0.00000 0.00429 0.00429 2.07824 R36 2.07343 -0.00001 0.00000 0.00019 0.00019 2.07362 R37 2.07699 0.00026 0.00000 0.00123 0.00123 2.07821 A1 1.98240 -0.00099 0.00000 0.01154 0.01153 1.99393 A2 1.91282 0.00011 0.00000 -0.00261 -0.00265 1.91017 A3 1.90396 0.00046 0.00000 -0.00446 -0.00444 1.89952 A4 1.90719 0.00026 0.00000 0.00190 0.00188 1.90907 A5 1.90385 0.00040 0.00000 -0.00690 -0.00688 1.89697 A6 1.84884 -0.00018 0.00000 -0.00032 -0.00033 1.84851 A7 1.97828 0.00015 0.00000 -0.00763 -0.00763 1.97065 A8 1.90604 -0.00004 0.00000 0.00295 0.00295 1.90899 A9 1.90605 -0.00003 0.00000 0.00288 0.00287 1.90891 A10 1.90900 -0.00017 0.00000 0.00166 0.00166 1.91066 A11 1.91005 0.00007 0.00000 0.00014 0.00014 1.91019 A12 1.85002 0.00002 0.00000 0.00055 0.00054 1.85056 A13 1.94674 -0.00006 0.00000 0.00195 0.00195 1.94870 A14 1.93961 0.00002 0.00000 -0.00121 -0.00121 1.93839 A15 1.93927 0.00001 0.00000 -0.00039 -0.00039 1.93887 A16 1.87956 0.00002 0.00000 0.00002 0.00002 1.87958 A17 1.87974 0.00002 0.00000 0.00027 0.00027 1.88000 A18 1.87583 -0.00001 0.00000 -0.00067 -0.00067 1.87516 A19 1.90930 0.00072 0.00000 -0.00448 -0.00456 1.90474 A20 1.90636 -0.00182 0.00000 0.00843 0.00847 1.91484 A21 1.97599 -0.00092 0.00000 -0.01351 -0.01353 1.96246 A22 1.84824 -0.00018 0.00000 0.00307 0.00308 1.85132 A23 1.90778 -0.00012 0.00000 -0.00052 -0.00063 1.90715 A24 1.91179 0.00237 0.00000 0.00810 0.00813 1.91993 A25 2.05601 -0.00170 0.00000 -0.00494 -0.00495 2.05106 A26 1.95118 0.00159 0.00000 -0.01112 -0.01153 1.93965 A27 1.93080 -0.00465 0.00000 -0.01245 -0.01251 1.91828 A28 1.95392 -0.00202 0.00000 -0.00087 -0.00070 1.95322 A29 1.75896 0.01038 0.00000 0.03333 0.03337 1.79233 A30 1.78297 -0.00331 0.00000 0.00082 0.00066 1.78363 A31 2.06132 -0.04664 0.00000 -0.02767 -0.02794 2.03338 A32 2.00990 0.03599 0.00000 0.01306 0.01377 2.02367 A33 1.94927 0.02793 0.00000 -0.01011 -0.01035 1.93892 A34 1.99390 0.03416 0.00000 0.01389 0.01364 2.00754 A35 1.78166 0.01936 0.00000 0.00291 0.00286 1.78452 A36 1.59141 -0.07872 0.00000 0.01533 0.01474 1.60615 A37 1.91063 0.04082 0.00000 0.02144 0.02115 1.93178 A38 1.91063 0.03442 0.00000 0.01454 0.01456 1.92519 A39 1.91063 -0.08818 0.00000 -0.02175 -0.02149 1.88914 A40 1.91063 -0.02058 0.00000 -0.01164 -0.01183 1.89880 A41 1.91063 0.02386 0.00000 0.00409 0.00439 1.91503 A42 1.91063 0.00966 0.00000 -0.00669 -0.00689 1.90374 A43 1.63989 0.03022 0.00000 -0.01399 -0.01277 1.62712 A44 2.07972 0.03733 0.00000 0.00419 0.00419 2.08390 A45 1.92942 -0.00254 0.00000 0.03676 0.03677 1.96619 A46 1.89857 -0.00188 0.00000 -0.01863 -0.01857 1.88000 A47 1.96563 0.00702 0.00000 -0.00831 -0.00847 1.95716 A48 1.89084 0.00251 0.00000 -0.01131 -0.01121 1.87963 A49 1.89120 -0.00212 0.00000 -0.00397 -0.00401 1.88718 A50 1.88638 -0.00310 0.00000 0.00460 0.00449 1.89087 A51 1.97564 0.00030 0.00000 -0.00499 -0.00499 1.97065 A52 1.92156 0.00001 0.00000 0.00387 0.00386 1.92542 A53 1.91278 -0.00043 0.00000 0.00425 0.00424 1.91701 A54 1.88374 -0.00008 0.00000 0.00012 0.00013 1.88387 A55 1.88869 0.00001 0.00000 -0.00361 -0.00360 1.88509 A56 1.87862 0.00020 0.00000 0.00042 0.00040 1.87902 A57 1.91673 -0.00009 0.00000 0.00020 0.00018 1.91691 A58 1.97223 0.00037 0.00000 0.00653 0.00654 1.97876 A59 1.91622 -0.00046 0.00000 -0.01195 -0.01195 1.90427 A60 1.88868 -0.00001 0.00000 0.00044 0.00043 1.88911 A61 1.87886 0.00016 0.00000 0.00268 0.00266 1.88152 A62 1.88854 0.00005 0.00000 0.00217 0.00219 1.89073 A63 1.92357 -0.00135 0.00000 -0.00174 -0.00180 1.92177 A64 1.92885 -0.00021 0.00000 -0.01385 -0.01387 1.91499 A65 1.96266 0.00064 0.00000 0.00908 0.00905 1.97172 A66 1.88161 0.00214 0.00000 0.00249 0.00245 1.88405 A67 1.88375 -0.00069 0.00000 0.01255 0.01249 1.89624 A68 1.88078 -0.00045 0.00000 -0.00830 -0.00829 1.87249 A69 0.77870 0.11481 0.00000 0.02662 0.02609 0.80479 A70 3.21771 -0.00777 0.00000 -0.12018 -0.12029 3.09742 A71 2.93849 -0.02089 0.00000 -0.04123 -0.04126 2.89723 D1 3.12858 0.00036 0.00000 -0.00643 -0.00643 3.12215 D2 -1.02159 0.00021 0.00000 -0.00736 -0.00736 -1.02895 D3 0.99420 0.00019 0.00000 -0.00349 -0.00348 0.99072 D4 -1.01607 0.00008 0.00000 0.00218 0.00217 -1.01390 D5 1.11695 -0.00007 0.00000 0.00125 0.00124 1.11819 D6 3.13274 -0.00009 0.00000 0.00512 0.00512 3.13786 D7 1.00089 0.00018 0.00000 -0.00215 -0.00214 0.99875 D8 3.13391 0.00003 0.00000 -0.00308 -0.00308 3.13084 D9 -1.13348 0.00002 0.00000 0.00080 0.00080 -1.13268 D10 -1.03677 -0.00013 0.00000 -0.00687 -0.00683 -1.04359 D11 0.97887 -0.00096 0.00000 -0.00098 -0.00097 0.97790 D12 3.11415 0.00014 0.00000 0.00633 0.00632 3.12047 D13 3.10477 0.00023 0.00000 -0.01293 -0.01292 3.09186 D14 -1.16277 -0.00060 0.00000 -0.00705 -0.00706 -1.16983 D15 0.97251 0.00050 0.00000 0.00027 0.00023 0.97274 D16 1.09098 0.00008 0.00000 -0.00979 -0.00977 1.08121 D17 3.10662 -0.00075 0.00000 -0.00391 -0.00391 3.10271 D18 -1.04128 0.00035 0.00000 0.00341 0.00337 -1.03791 D19 3.13915 -0.00006 0.00000 0.00068 0.00068 3.13984 D20 -1.04639 -0.00007 0.00000 0.00120 0.00119 -1.04520 D21 1.04152 -0.00005 0.00000 -0.00071 -0.00071 1.04081 D22 1.00778 0.00001 0.00000 0.00090 0.00090 1.00868 D23 3.10542 0.00001 0.00000 0.00142 0.00142 3.10684 D24 -1.08986 0.00002 0.00000 -0.00049 -0.00049 -1.09034 D25 -1.01188 0.00004 0.00000 -0.00076 -0.00076 -1.01264 D26 1.08576 0.00004 0.00000 -0.00025 -0.00024 1.08551 D27 -3.10952 0.00005 0.00000 -0.00215 -0.00215 -3.11167 D28 -3.13426 -0.00388 0.00000 -0.05143 -0.05133 3.09759 D29 0.84935 -0.00081 0.00000 -0.03332 -0.03341 0.81593 D30 -1.12516 0.00507 0.00000 -0.02047 -0.02043 -1.14559 D31 1.01581 -0.00408 0.00000 -0.03604 -0.03596 0.97984 D32 -1.28377 -0.00102 0.00000 -0.01794 -0.01805 -1.30182 D33 3.02491 0.00487 0.00000 -0.00508 -0.00506 3.01985 D34 -1.00201 -0.00513 0.00000 -0.04396 -0.04389 -1.04589 D35 2.98160 -0.00206 0.00000 -0.02585 -0.02597 2.95563 D36 1.00710 0.00383 0.00000 -0.01300 -0.01298 0.99411 D37 -3.08950 0.00942 0.00000 0.01825 0.01811 -3.07138 D38 0.75168 -0.03748 0.00000 0.01323 0.01313 0.76481 D39 -1.03199 0.02414 0.00000 -0.00633 -0.00589 -1.03788 D40 -0.79116 0.00798 0.00000 -0.00451 -0.00482 -0.79598 D41 3.05002 -0.03893 0.00000 -0.00953 -0.00981 3.04021 D42 1.26635 0.02269 0.00000 -0.02908 -0.02883 1.23752 D43 1.09259 0.00862 0.00000 0.01231 0.01215 1.10474 D44 -1.34942 -0.03828 0.00000 0.00729 0.00717 -1.34225 D45 -3.13309 0.02333 0.00000 -0.01226 -0.01185 3.13825 D46 -0.77681 -0.00139 0.00000 -0.13243 -0.13197 -0.90878 D47 1.46060 0.00838 0.00000 -0.09648 -0.09615 1.36445 D48 -2.83518 0.00630 0.00000 -0.08394 -0.08473 -2.91991 D49 0.84529 -0.00277 0.00000 0.00601 0.00590 0.85119 D50 2.93968 0.01810 0.00000 0.01379 0.01384 2.95352 D51 -1.24911 -0.00299 0.00000 0.00119 0.00102 -1.24808 D52 -1.62386 -0.01506 0.00000 0.01802 0.01777 -1.60608 D53 0.47054 0.00581 0.00000 0.02580 0.02571 0.49625 D54 2.56494 -0.01528 0.00000 0.01320 0.01289 2.57783 D55 2.84732 -0.00405 0.00000 0.00578 0.00555 2.85287 D56 -1.34147 0.01681 0.00000 0.01356 0.01348 -1.32799 D57 0.75293 -0.00428 0.00000 0.00096 0.00067 0.75359 D58 1.60865 0.05750 0.00000 0.03742 0.03706 1.64571 D59 -2.45578 0.02941 0.00000 -0.00010 -0.00055 -2.45633 D60 -0.44668 0.04761 0.00000 0.01834 0.01762 -0.42906 D61 -0.77646 0.02469 0.00000 0.03201 0.03151 -0.74495 D62 -2.87086 0.01408 0.00000 0.01657 0.01620 -2.85466 D63 1.31793 0.01876 0.00000 0.03241 0.03218 1.35011 D64 0.44711 0.11495 0.00000 0.02201 0.02120 0.46831 D65 1.67345 -0.00142 0.00000 -0.22022 -0.22011 1.45334 D66 -2.53563 -0.00102 0.00000 -0.22365 -0.22381 -2.75944 D67 -0.44487 -0.00175 0.00000 -0.23570 -0.23564 -0.68051 D68 3.07016 -0.00266 0.00000 0.00076 0.00067 3.07083 D69 -1.10304 -0.00255 0.00000 0.00028 0.00019 -1.10285 D70 0.96011 -0.00257 0.00000 0.00570 0.00561 0.96573 D71 0.99137 -0.00043 0.00000 0.00880 0.00884 1.00021 D72 3.10135 -0.00032 0.00000 0.00832 0.00836 3.10971 D73 -1.11868 -0.00033 0.00000 0.01374 0.01378 -1.10489 D74 -1.05123 0.00304 0.00000 0.01163 0.01168 -1.03955 D75 1.05876 0.00315 0.00000 0.01115 0.01119 1.06995 D76 3.12191 0.00313 0.00000 0.01657 0.01662 3.13853 D77 1.06235 0.00258 0.00000 -0.02190 -0.02194 1.04041 D78 -3.11029 0.00275 0.00000 -0.01679 -0.01683 -3.12711 D79 -1.00028 0.00272 0.00000 -0.01810 -0.01815 -1.01844 D80 -3.12269 -0.00009 0.00000 0.00495 0.00500 -3.11769 D81 -1.01214 0.00007 0.00000 0.01006 0.01011 -1.00202 D82 1.09787 0.00005 0.00000 0.00875 0.00879 1.10666 D83 -1.07700 -0.00293 0.00000 -0.00334 -0.00334 -1.08033 D84 1.03355 -0.00276 0.00000 0.00177 0.00178 1.03533 D85 -3.13963 -0.00279 0.00000 0.00046 0.00045 -3.13918 D86 -1.00377 -0.00151 0.00000 0.08754 0.08750 -0.91627 D87 1.07423 0.00015 0.00000 0.08082 0.08078 1.15501 D88 -3.10641 -0.00013 0.00000 0.06669 0.06662 -3.03979 D89 3.13949 -0.00144 0.00000 0.04919 0.04924 -3.09446 D90 -1.06570 0.00023 0.00000 0.04247 0.04253 -1.02317 D91 1.03684 -0.00005 0.00000 0.02834 0.02837 1.06521 D92 1.09403 -0.00159 0.00000 0.06222 0.06222 1.15625 D93 -3.11116 0.00008 0.00000 0.05549 0.05551 -3.05565 D94 -1.00862 -0.00020 0.00000 0.04136 0.04135 -0.96727 Item Value Threshold Converged? Maximum Force 0.713746 0.000450 NO RMS Force 0.053989 0.000300 NO Maximum Displacement 1.376241 0.001800 NO RMS Displacement 0.327210 0.001200 NO Predicted change in Energy=-1.162207D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050832 0.002152 -0.064522 2 6 0 0.180324 0.002184 1.462975 3 6 0 1.637639 -0.016605 1.938348 4 1 0 1.706277 -0.014471 3.032637 5 1 0 2.160102 -0.909885 1.573169 6 1 0 2.185153 0.859114 1.567735 7 1 0 -0.327354 0.887666 1.872154 8 1 0 -0.350128 -0.869016 1.874056 9 6 0 -1.396916 -0.006440 -0.574308 10 1 0 -1.905845 -0.909087 -0.200827 11 1 0 -1.944788 0.849601 -0.150950 12 6 0 -1.478353 0.023666 -2.100574 13 6 0 -2.797963 -0.038009 -2.703342 14 1 0 -2.833929 -0.083881 -3.792916 15 6 0 -3.627098 0.640691 -2.203752 16 1 0 -3.257967 1.660597 -2.062466 17 1 0 -4.519635 0.673448 -2.832552 18 1 0 -3.887351 0.206328 -1.237764 19 1 0 -0.788292 -0.705032 -2.548683 20 1 0 0.576278 0.872742 -0.475510 21 1 0 0.571268 -0.881493 -0.465367 22 1 0 -1.035072 1.099334 -2.525472 23 8 0 -0.236371 2.196262 -3.173269 24 6 0 -0.460469 3.508065 -2.802370 25 6 0 0.312351 3.906104 -1.517143 26 1 0 0.193603 4.968255 -1.257833 27 1 0 -0.034156 3.308891 -0.663598 28 1 0 1.380815 3.707447 -1.649577 29 6 0 0.042491 4.418459 -3.956988 30 1 0 -0.500614 4.182310 -4.880801 31 1 0 -0.079352 5.492303 -3.750854 32 1 0 1.109510 4.219104 -4.133895 33 6 0 -1.966134 3.800909 -2.570405 34 1 0 -2.552011 3.485106 -3.445896 35 1 0 -2.324038 3.234082 -1.701665 36 1 0 -2.171515 4.863399 -2.374528 37 35 0 -3.914494 -1.999895 -2.086855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532975 0.000000 3 C 2.555347 1.533004 0.000000 4 H 3.511861 2.189212 1.096441 0.000000 5 H 2.821855 2.182552 1.097393 1.771375 0.000000 6 H 2.820279 2.182807 1.097274 1.771556 1.769185 7 H 2.162839 1.099656 2.164090 2.509228 3.083507 8 H 2.162819 1.099707 2.163783 2.510250 2.528528 9 C 1.534903 2.576486 3.939805 4.758142 4.252087 10 H 2.162757 2.819708 4.234250 4.929812 4.436100 11 H 2.169824 2.799816 4.236657 4.920582 4.787327 12 C 2.546444 3.930719 5.101365 6.040958 5.254166 13 C 3.883377 5.121523 6.420305 7.293160 6.605386 14 H 4.714888 6.059498 7.269583 8.197955 7.376822 15 C 4.302465 5.324381 6.731009 7.502925 7.082450 16 H 4.205991 5.196240 6.541137 7.308190 7.012894 17 H 5.385331 6.402481 7.819827 8.581122 8.156973 18 H 4.114300 4.886885 6.376747 7.040863 6.761580 19 H 2.715749 4.187095 5.147088 6.152306 5.071947 20 H 1.096782 2.161568 2.782829 3.790929 3.143779 21 H 1.101072 2.156901 2.768216 3.778359 2.584729 22 H 2.905043 4.311454 5.321127 6.296676 5.571801 23 O 3.815876 5.146102 5.876846 6.868368 6.157914 24 C 4.477574 5.558326 6.268952 7.151947 6.747668 25 C 4.173649 4.913159 5.393001 6.165585 6.013150 26 H 5.109457 5.662582 6.095051 6.747138 6.814266 27 H 3.361642 3.937337 4.541360 5.266497 5.255090 28 H 4.243874 4.985793 5.177618 5.990136 5.684465 29 C 5.886861 6.992745 7.547800 8.442388 7.966064 30 H 6.401122 7.627623 8.288776 9.225283 8.640810 31 H 6.614208 7.575807 8.103280 8.917891 8.622551 32 H 5.955106 7.069000 7.422418 8.344967 7.744731 33 C 4.977766 5.941864 6.920220 7.709592 7.509102 34 H 5.508125 6.610099 7.668457 8.505965 8.167678 35 H 4.331929 5.170294 6.285821 7.014994 6.928529 36 H 5.822944 6.624876 7.544865 8.250352 8.226665 37 Br 4.880761 5.777296 7.138759 7.857746 7.175278 6 7 8 9 10 6 H 0.000000 7 H 2.531043 0.000000 8 H 3.083491 1.756831 0.000000 9 C 4.262482 2.815771 2.798980 0.000000 10 H 4.794853 3.164997 2.593646 1.101484 0.000000 11 H 4.473297 2.590463 3.097941 1.101000 1.759826 12 C 5.251261 4.225384 4.226992 1.528734 2.159124 13 C 6.624076 5.281662 5.256904 2.548866 2.795932 14 H 7.403851 6.270554 6.237009 3.525683 3.800712 15 C 6.932105 5.249983 5.444838 2.836826 3.062063 16 H 6.591532 4.966604 5.509144 2.908116 3.449233 17 H 8.021919 6.305186 6.474268 3.913220 4.032653 18 H 6.721032 4.775918 4.832364 2.586061 2.499151 19 H 5.313457 4.721541 4.447414 2.180966 2.608255 20 H 2.600677 2.515612 3.067965 2.162456 3.067784 21 H 3.125355 3.066178 2.514363 2.156695 2.491352 22 H 5.213627 4.459236 4.868203 2.271720 3.193114 23 O 5.488976 5.213156 5.906298 3.599077 4.611480 24 C 5.754483 5.360540 6.406245 4.265319 5.326197 25 C 4.723136 4.583397 5.894140 4.372475 5.462522 26 H 5.369837 5.169084 6.646661 5.267309 6.329936 27 H 3.988181 3.518286 4.898412 3.585598 4.637749 28 H 4.371620 4.824065 6.029608 4.760772 5.849222 29 C 6.912489 6.825115 7.881156 5.752752 6.803493 30 H 7.735671 7.515791 8.436032 6.074115 7.056852 31 H 7.408226 7.272029 8.495841 6.485569 7.544307 32 H 6.704859 7.016815 8.007184 6.066965 7.131602 33 C 6.558319 5.559579 6.646271 4.336395 5.272817 34 H 7.380586 6.322773 7.218626 4.665957 5.500630 35 H 6.054936 4.718538 5.789432 3.554079 4.426426 36 H 7.110295 6.102598 7.364000 5.249393 6.173909 37 Br 7.663919 6.072836 5.447239 3.549628 2.963382 11 12 13 14 15 11 H 0.000000 12 C 2.168124 0.000000 13 C 2.833807 1.452069 0.000000 14 H 3.863402 2.170985 1.091132 0.000000 15 C 2.662293 2.237961 1.182239 1.918219 0.000000 16 H 2.456836 2.418268 1.872855 2.493485 1.093813 17 H 3.721808 3.194903 1.867357 2.082655 1.092285 18 H 2.317005 2.565361 1.842386 2.778978 1.090658 19 H 3.082773 1.099085 2.123115 2.473576 3.160502 20 H 2.541977 2.753774 4.144659 4.852816 4.550718 21 H 3.070193 2.773836 4.131794 4.827436 4.792213 22 H 2.555055 1.238587 2.105462 2.498459 2.651878 23 O 3.723787 2.722749 3.431407 3.511456 3.854451 24 C 4.037408 3.697248 4.248332 4.417756 4.313666 25 C 4.037744 4.315129 5.161119 5.567603 5.162714 26 H 4.770872 5.287211 6.008464 6.412228 5.849814 27 H 3.156174 3.865657 4.795928 5.398357 4.732927 28 H 4.633875 4.684920 5.709732 6.060704 5.898414 29 C 5.583185 5.007339 5.431383 5.345258 5.550789 30 H 5.963563 5.097054 5.275437 4.982794 5.429969 31 H 6.163915 5.881039 6.250798 6.219589 6.206301 32 H 6.045341 5.332273 5.952969 5.846594 6.242271 33 C 3.816338 3.837478 3.930255 4.164036 3.588902 34 H 4.262778 3.865773 3.608908 3.596883 3.284727 35 H 2.869547 3.343813 3.454641 3.955022 2.945460 36 H 4.594157 4.896788 4.952207 5.189045 4.469804 37 Br 3.968261 3.166982 2.340021 2.783770 2.658751 16 17 18 19 20 16 H 0.000000 17 H 1.777442 0.000000 18 H 1.786380 1.778014 0.000000 19 H 3.454259 3.987946 3.486152 0.000000 20 H 4.223810 5.618157 4.577021 2.940997 0.000000 21 H 4.865798 5.825694 4.653949 2.493942 1.754272 22 H 2.338942 3.523898 3.254404 1.821312 2.617277 23 O 3.263566 4.558662 4.586466 3.018647 3.112877 24 C 3.433161 4.951040 5.009289 4.233440 3.665249 25 C 4.252864 5.960575 5.603918 4.851605 3.218065 26 H 4.847821 6.568083 6.271406 5.900559 4.187086 27 H 3.881580 5.636439 4.980229 4.498205 2.518497 28 H 5.087078 6.739428 6.338848 4.998338 3.171950 29 C 4.699792 6.008532 6.370235 5.378075 4.997772 30 H 4.680283 5.714890 6.367900 5.422882 5.614225 31 H 5.257017 6.616703 6.982694 6.352541 5.700708 32 H 5.469153 6.778824 7.032679 5.510143 4.986608 33 C 2.551034 4.045998 4.288126 4.657391 4.407562 34 H 2.396057 3.486138 4.172453 4.633892 5.043196 35 H 1.865009 3.557584 3.438960 4.311911 3.935888 36 H 3.396425 4.824846 5.091624 5.740301 5.204034 37 Br 3.718982 2.840603 2.364131 3.415128 5.569157 21 22 23 24 25 21 H 0.000000 22 H 3.278421 0.000000 23 O 4.178228 1.503600 0.000000 24 C 5.078808 2.491751 1.381526 0.000000 25 C 4.908601 3.272649 2.442828 1.551610 0.000000 26 H 5.915250 4.252657 3.396721 2.223860 1.099775 27 H 4.238532 3.057867 2.752686 2.189922 1.097848 28 H 4.807920 3.661414 2.687118 2.181515 1.094814 29 C 6.368714 3.771866 2.372792 1.554005 2.507624 30 H 6.803462 3.916371 2.632467 2.185428 3.471512 31 H 7.200209 4.659736 3.349947 2.232056 2.767475 32 H 6.305862 4.113298 2.612679 2.177928 2.753330 33 C 5.726647 2.857866 2.435245 1.551319 2.512353 34 H 6.140490 2.973246 2.664138 2.188424 3.478778 35 H 5.181620 2.626260 2.756998 2.181629 2.726941 36 H 6.646167 3.934777 3.390632 2.224332 2.796625 37 Br 4.899195 4.253079 5.684771 6.540633 7.285027 26 27 28 29 30 26 H 0.000000 27 H 1.777210 0.000000 28 H 1.775548 1.770069 0.000000 29 C 2.758722 3.476124 2.760578 0.000000 30 H 3.771676 4.331887 3.769095 1.097342 0.000000 31 H 2.562085 3.781597 3.119801 1.100217 1.780540 32 H 3.109959 3.765557 2.550928 1.099803 1.775309 33 C 2.783882 2.758719 3.472567 2.517649 2.762453 34 H 3.811265 3.756571 4.329355 2.804248 2.598707 35 H 3.089151 2.515300 3.735333 3.477024 3.785620 36 H 2.617591 3.148345 3.805367 2.757531 3.088235 37 Br 8.131350 6.727994 7.797773 7.768553 7.594760 31 32 33 34 35 31 H 0.000000 32 H 1.783577 0.000000 33 C 2.795392 3.475482 0.000000 34 H 3.199357 3.797214 1.099758 0.000000 35 H 3.786469 4.321489 1.097314 1.776887 0.000000 36 H 2.582042 3.778308 1.099742 1.786700 1.769373 37 Br 8.579642 8.252694 6.138344 5.812796 5.483835 36 37 36 H 0.000000 37 Br 7.086998 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434643 2.317370 -0.354229 2 6 0 -0.476234 3.579310 0.515134 3 6 0 -1.313198 4.703975 -0.105125 4 1 0 -1.330404 5.594924 0.533702 5 1 0 -0.911496 5.001743 -1.081978 6 1 0 -2.351316 4.384126 -0.260098 7 1 0 -0.879398 3.326313 1.506443 8 1 0 0.549070 3.937971 0.686803 9 6 0 0.417918 1.180357 0.225658 10 1 0 1.454941 1.531733 0.345604 11 1 0 0.062597 0.928306 1.236806 12 6 0 0.406804 -0.066692 -0.658520 13 6 0 1.224100 -1.192112 -0.241435 14 1 0 1.257295 -2.047165 -0.918452 15 6 0 1.179937 -1.465677 0.907869 16 1 0 0.143092 -1.527171 1.250793 17 1 0 1.667659 -2.426309 1.087863 18 1 0 1.706132 -0.688987 1.464113 19 1 0 0.574782 0.193686 -1.713022 20 1 0 -1.456489 1.956436 -0.523016 21 1 0 -0.040323 2.582772 -1.347422 22 1 0 -0.731886 -0.553162 -0.687344 23 8 0 -2.103305 -1.039717 -1.065876 24 6 0 -3.018671 -1.328440 -0.072217 25 6 0 -3.767393 -0.067747 0.435289 26 1 0 -4.546628 -0.301525 1.175321 27 1 0 -3.061534 0.634424 0.897879 28 1 0 -4.243175 0.445788 -0.406454 29 6 0 -4.076360 -2.297061 -0.670548 30 1 0 -3.585763 -3.214581 -1.019305 31 1 0 -4.864403 -2.578186 0.043900 32 1 0 -4.551747 -1.818831 -1.539380 33 6 0 -2.357552 -2.021182 1.148284 34 1 0 -1.776356 -2.894573 0.818334 35 1 0 -1.669070 -1.323706 1.641860 36 1 0 -3.087214 -2.349075 1.902945 37 35 0 3.479709 -0.586566 -0.095710 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5155310 0.2718545 0.1905613 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1155.5234243445 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.46D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999751 -0.019855 -0.003149 0.009646 Ang= -2.56 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= 19568748. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 1724 685. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 2543 2541. Error on total polarization charges = 0.01074 SCF Done: E(RB3LYP) = -3080.51465359 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0064 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 -0.000003587 -0.000784255 -0.000492121 2 6 -0.000314311 -0.000127128 0.000112919 3 6 -0.000151736 0.000019262 0.000085383 4 1 -0.000085009 0.000006283 0.000042004 5 1 -0.000045133 0.000029293 0.000048131 6 1 -0.000051058 -0.000000327 0.000027997 7 1 0.000037536 0.000093390 0.000025854 8 1 -0.000047920 0.000006416 0.000040707 9 6 0.001052723 0.000723341 -0.000461794 10 1 -0.000876423 0.000101316 -0.000120409 11 1 0.002259864 -0.000192258 0.001160568 12 6 0.019570544 -0.010347288 -0.011623729 13 6 0.306144800 -0.224846168 -0.170490304 14 1 0.012297696 -0.013675638 -0.002864266 15 6 -0.315858227 0.243173105 0.170306651 16 1 -0.005073895 0.007786810 0.001364360 17 1 -0.013544657 0.009208755 0.010430909 18 1 -0.008960272 0.022817079 0.009546561 19 1 0.000822157 -0.000256433 0.001452611 20 1 -0.000390763 0.000764169 -0.001061419 21 1 0.000001684 0.000132447 0.000035304 22 1 0.000108111 -0.008259503 0.002695704 23 8 0.000388039 0.002579771 0.004033297 24 6 0.000872375 -0.000735288 -0.005724117 25 6 -0.001062980 -0.000673797 0.001315218 26 1 -0.000175595 0.000019205 0.000227517 27 1 0.000072970 -0.000029246 0.000086782 28 1 0.001528329 -0.000488099 -0.000461874 29 6 0.000650166 0.001114780 0.000220501 30 1 0.000125152 -0.000108160 0.000030846 31 1 0.000199152 0.000029720 -0.000131550 32 1 -0.001616698 0.000655481 -0.000275270 33 6 0.000424044 0.002439075 -0.000248604 34 1 0.001318155 0.001181085 0.001094955 35 1 0.000391503 0.001288906 0.000350830 36 1 -0.000467886 0.000124947 -0.000679319 37 35 0.000461151 -0.033771048 -0.010100832 ------------------------------------------------------------------- Cartesian Forces: Max 0.315858227 RMS 0.057327481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.412910026 RMS 0.031314559 Search for a saddle point. Step number 2 out of a maximum of 212 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 --- -0.03490 -0.00979 0.00194 0.00222 0.00245 Eigenvalues --- 0.00263 0.00323 0.00347 0.00371 0.00431 Eigenvalues --- 0.00792 0.00875 0.02346 0.02546 0.02608 Eigenvalues --- 0.03002 0.03198 0.03296 0.03568 0.03812 Eigenvalues --- 0.03959 0.03985 0.04035 0.04135 0.04256 Eigenvalues --- 0.04521 0.04573 0.04584 0.04659 0.04716 Eigenvalues --- 0.04722 0.04788 0.04862 0.05057 0.05526 Eigenvalues --- 0.05905 0.06156 0.06341 0.06414 0.07094 Eigenvalues --- 0.07371 0.07423 0.07535 0.07802 0.09585 Eigenvalues --- 0.09833 0.10619 0.10995 0.11437 0.11826 Eigenvalues --- 0.11888 0.11980 0.12302 0.12366 0.12494 Eigenvalues --- 0.13252 0.13542 0.13622 0.13908 0.14330 Eigenvalues --- 0.14574 0.15456 0.15907 0.16135 0.16583 Eigenvalues --- 0.17309 0.17738 0.18156 0.20011 0.20348 Eigenvalues --- 0.22706 0.24213 0.24351 0.25606 0.27849 Eigenvalues --- 0.28439 0.29426 0.31171 0.31940 0.32266 Eigenvalues --- 0.32414 0.32627 0.32697 0.32736 0.32924 Eigenvalues --- 0.33016 0.33090 0.33159 0.33261 0.33310 Eigenvalues --- 0.33334 0.33344 0.33383 0.33515 0.33709 Eigenvalues --- 0.33815 0.33882 0.33982 0.34108 0.34273 Eigenvalues --- 0.34478 0.38542 0.44834 0.78255 1.99213 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.57742 -0.46033 -0.33933 0.17994 0.15679 R23 D44 D46 D38 D61 1 0.15060 0.14147 0.13312 0.12675 0.12470 RFO step: Lambda0=1.045953020D-03 Lambda=-1.08664952D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.18100483 RMS(Int)= 0.01470617 Iteration 2 RMS(Cart)= 0.07773386 RMS(Int)= 0.00182175 Iteration 3 RMS(Cart)= 0.00416754 RMS(Int)= 0.00059933 Iteration 4 RMS(Cart)= 0.00001028 RMS(Int)= 0.00059932 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89690 0.00031 0.00000 -0.00062 -0.00061 2.89629 R2 2.90055 -0.00130 0.00000 0.00006 0.00005 2.90060 R3 2.07262 0.00082 0.00000 -0.00082 -0.00082 2.07180 R4 2.08073 -0.00012 0.00000 0.00031 0.00031 2.08103 R5 2.89696 -0.00021 0.00000 0.00053 0.00052 2.89748 R6 2.07805 0.00006 0.00000 0.00013 0.00013 2.07818 R7 2.07815 0.00003 0.00000 0.00021 0.00021 2.07835 R8 2.07197 0.00003 0.00000 0.00002 0.00002 2.07200 R9 2.07377 -0.00005 0.00000 0.00005 0.00005 2.07382 R10 2.07355 -0.00003 0.00000 -0.00014 -0.00014 2.07341 R11 2.08150 0.00028 0.00000 0.00097 0.00097 2.08247 R12 2.08059 -0.00083 0.00000 -0.00083 -0.00083 2.07976 R13 2.88889 -0.00053 0.00000 -0.00002 -0.00001 2.88887 R14 2.74401 0.01844 0.00000 -0.00203 -0.00203 2.74198 R15 2.07697 0.00009 0.00000 -0.00221 -0.00221 2.07476 R16 2.34059 -0.00070 0.00000 -0.01022 -0.01023 2.33036 R17 2.06194 0.00302 0.00000 -0.00008 -0.00008 2.06186 R18 2.23411 0.41291 0.00000 0.14845 0.14861 2.38272 R19 4.42200 -0.00870 0.00000 0.04711 0.04689 4.46889 R20 2.06701 0.00573 0.00000 0.01221 0.01221 2.07922 R21 2.06412 0.00534 0.00000 0.00204 0.00204 2.06616 R22 2.06105 0.01346 0.00000 0.00546 0.00525 2.06629 R23 4.46756 0.06400 0.00000 0.09816 0.09838 4.56594 R24 2.84139 0.00684 0.00000 0.02888 0.02889 2.87028 R25 2.61071 0.00309 0.00000 -0.00597 -0.00597 2.60473 R26 2.93212 0.00084 0.00000 0.00083 0.00083 2.93295 R27 2.93664 0.00090 0.00000 0.00224 0.00224 2.93888 R28 2.93157 -0.00058 0.00000 -0.00030 -0.00030 2.93127 R29 2.07827 0.00009 0.00000 -0.00031 -0.00031 2.07796 R30 2.07463 0.00006 0.00000 0.00052 0.00052 2.07515 R31 2.06890 0.00164 0.00000 0.00069 0.00069 2.06959 R32 2.07368 -0.00006 0.00000 -0.00047 -0.00047 2.07321 R33 2.07911 -0.00002 0.00000 0.00042 0.00042 2.07953 R34 2.07833 -0.00165 0.00000 -0.00036 -0.00036 2.07796 R35 2.07824 -0.00192 0.00000 0.00001 0.00001 2.07825 R36 2.07362 -0.00051 0.00000 -0.00117 -0.00117 2.07246 R37 2.07821 0.00009 0.00000 -0.00009 -0.00009 2.07812 A1 1.99393 -0.00132 0.00000 0.00566 0.00560 1.99953 A2 1.91017 0.00103 0.00000 0.00316 0.00316 1.91333 A3 1.89952 0.00041 0.00000 -0.00434 -0.00431 1.89522 A4 1.90907 -0.00050 0.00000 -0.00028 -0.00029 1.90878 A5 1.89697 0.00063 0.00000 -0.00490 -0.00488 1.89209 A6 1.84851 -0.00017 0.00000 0.00022 0.00022 1.84873 A7 1.97065 0.00061 0.00000 -0.00440 -0.00437 1.96628 A8 1.90899 -0.00018 0.00000 0.00255 0.00255 1.91154 A9 1.90891 -0.00016 0.00000 0.00103 0.00101 1.90992 A10 1.91066 -0.00027 0.00000 0.00167 0.00166 1.91232 A11 1.91019 -0.00014 0.00000 -0.00107 -0.00107 1.90912 A12 1.85056 0.00010 0.00000 0.00053 0.00053 1.85110 A13 1.94870 -0.00011 0.00000 0.00096 0.00096 1.94966 A14 1.93839 0.00002 0.00000 -0.00140 -0.00140 1.93699 A15 1.93887 -0.00001 0.00000 0.00000 0.00000 1.93887 A16 1.87958 0.00004 0.00000 0.00002 0.00002 1.87959 A17 1.88000 0.00005 0.00000 0.00059 0.00059 1.88060 A18 1.87516 0.00003 0.00000 -0.00016 -0.00016 1.87501 A19 1.90474 0.00112 0.00000 -0.00103 -0.00112 1.90363 A20 1.91484 -0.00128 0.00000 0.00562 0.00561 1.92045 A21 1.96246 -0.00145 0.00000 -0.00879 -0.00873 1.95373 A22 1.85132 -0.00018 0.00000 0.00157 0.00160 1.85292 A23 1.90715 0.00007 0.00000 -0.00552 -0.00558 1.90157 A24 1.91993 0.00179 0.00000 0.00862 0.00862 1.92854 A25 2.05106 0.00038 0.00000 -0.00290 -0.00292 2.04814 A26 1.93965 0.00075 0.00000 -0.00634 -0.00871 1.93095 A27 1.91828 -0.00456 0.00000 -0.01482 -0.01507 1.90321 A28 1.95322 -0.00212 0.00000 0.00553 0.00781 1.96103 A29 1.79233 0.00729 0.00000 0.04800 0.04796 1.84029 A30 1.78363 -0.00179 0.00000 -0.03042 -0.03063 1.75299 A31 2.03338 -0.02937 0.00000 -0.02998 -0.03061 2.00276 A32 2.02367 0.02429 0.00000 0.03332 0.03357 2.05724 A33 1.93892 0.01581 0.00000 0.00084 0.00044 1.93936 A34 2.00754 0.01958 0.00000 0.01867 0.01845 2.02599 A35 1.78452 0.01065 0.00000 -0.02207 -0.02212 1.76240 A36 1.60615 -0.04512 0.00000 -0.00527 -0.00531 1.60084 A37 1.93178 0.02321 0.00000 0.02688 0.02660 1.95838 A38 1.92519 0.02091 0.00000 0.02106 0.02096 1.94615 A39 1.88914 -0.04980 0.00000 -0.00501 -0.00488 1.88426 A40 1.89880 -0.01287 0.00000 -0.00931 -0.00993 1.88887 A41 1.91503 0.01467 0.00000 -0.01541 -0.01530 1.89973 A42 1.90374 0.00392 0.00000 -0.01895 -0.01907 1.88468 A43 1.62712 0.01935 0.00000 0.00569 0.00575 1.63288 A44 2.08390 0.02308 0.00000 -0.00038 -0.00038 2.08353 A45 1.96619 -0.00292 0.00000 0.01152 0.01152 1.97771 A46 1.88000 -0.00004 0.00000 -0.00445 -0.00451 1.87549 A47 1.95716 0.00445 0.00000 -0.00583 -0.00583 1.95133 A48 1.87963 0.00213 0.00000 0.00486 0.00485 1.88448 A49 1.88718 -0.00070 0.00000 -0.00565 -0.00563 1.88155 A50 1.89087 -0.00303 0.00000 -0.00031 -0.00031 1.89056 A51 1.97065 0.00020 0.00000 -0.00245 -0.00245 1.96820 A52 1.92542 0.00014 0.00000 -0.00182 -0.00182 1.92360 A53 1.91701 -0.00050 0.00000 0.00516 0.00517 1.92218 A54 1.88387 -0.00015 0.00000 0.00173 0.00173 1.88559 A55 1.88509 0.00024 0.00000 -0.00119 -0.00118 1.88390 A56 1.87902 0.00009 0.00000 -0.00147 -0.00147 1.87755 A57 1.91691 -0.00025 0.00000 -0.00285 -0.00285 1.91406 A58 1.97876 0.00018 0.00000 0.00372 0.00372 1.98248 A59 1.90427 0.00088 0.00000 -0.00039 -0.00039 1.90388 A60 1.88911 0.00000 0.00000 0.00028 0.00028 1.88939 A61 1.88152 -0.00038 0.00000 -0.00173 -0.00173 1.87979 A62 1.89073 -0.00047 0.00000 0.00076 0.00076 1.89148 A63 1.92177 -0.00042 0.00000 -0.00065 -0.00067 1.92110 A64 1.91499 0.00031 0.00000 -0.00938 -0.00939 1.90560 A65 1.97172 0.00032 0.00000 0.00399 0.00398 1.97570 A66 1.88405 0.00067 0.00000 0.00149 0.00147 1.88552 A67 1.89624 -0.00045 0.00000 0.00723 0.00722 1.90346 A68 1.87249 -0.00041 0.00000 -0.00268 -0.00268 1.86981 A69 0.80479 0.06532 0.00000 0.01549 0.01539 0.82018 A70 3.09742 -0.00456 0.00000 -0.18354 -0.18398 2.91343 A71 2.89723 -0.01159 0.00000 -0.09490 -0.09469 2.80254 D1 3.12215 0.00041 0.00000 -0.01152 -0.01151 3.11063 D2 -1.02895 0.00036 0.00000 -0.01054 -0.01054 -1.03949 D3 0.99072 0.00029 0.00000 -0.00790 -0.00790 0.98282 D4 -1.01390 -0.00039 0.00000 -0.00543 -0.00542 -1.01932 D5 1.11819 -0.00044 0.00000 -0.00445 -0.00444 1.11375 D6 3.13786 -0.00051 0.00000 -0.00180 -0.00180 3.13605 D7 0.99875 0.00020 0.00000 -0.00583 -0.00583 0.99292 D8 3.13084 0.00014 0.00000 -0.00485 -0.00485 3.12599 D9 -1.13268 0.00007 0.00000 -0.00221 -0.00221 -1.13489 D10 -1.04359 -0.00007 0.00000 0.00876 0.00876 -1.03483 D11 0.97790 -0.00036 0.00000 0.01320 0.01320 0.99110 D12 3.12047 0.00001 0.00000 0.02226 0.02224 -3.14048 D13 3.09186 -0.00009 0.00000 0.00080 0.00082 3.09268 D14 -1.16983 -0.00038 0.00000 0.00525 0.00525 -1.16457 D15 0.97274 -0.00001 0.00000 0.01430 0.01429 0.98703 D16 1.08121 0.00003 0.00000 0.00338 0.00338 1.08459 D17 3.10271 -0.00026 0.00000 0.00782 0.00782 3.11052 D18 -1.03791 0.00011 0.00000 0.01688 0.01686 -1.02106 D19 3.13984 -0.00004 0.00000 0.00159 0.00158 3.14142 D20 -1.04520 -0.00006 0.00000 0.00130 0.00130 -1.04390 D21 1.04081 -0.00002 0.00000 0.00018 0.00017 1.04098 D22 1.00868 -0.00004 0.00000 0.00011 0.00011 1.00880 D23 3.10684 -0.00005 0.00000 -0.00017 -0.00017 3.10667 D24 -1.09034 -0.00001 0.00000 -0.00129 -0.00130 -1.09164 D25 -1.01264 0.00007 0.00000 -0.00086 -0.00086 -1.01350 D26 1.08551 0.00005 0.00000 -0.00115 -0.00114 1.08437 D27 -3.11167 0.00009 0.00000 -0.00227 -0.00227 -3.11394 D28 3.09759 -0.00245 0.00000 -0.03507 -0.03463 3.06296 D29 0.81593 -0.00046 0.00000 -0.03400 -0.03453 0.78140 D30 -1.14559 0.00387 0.00000 0.01457 0.01477 -1.13082 D31 0.97984 -0.00297 0.00000 -0.02411 -0.02373 0.95612 D32 -1.30182 -0.00098 0.00000 -0.02304 -0.02363 -1.32545 D33 3.01985 0.00335 0.00000 0.02553 0.02567 3.04552 D34 -1.04589 -0.00381 0.00000 -0.02772 -0.02730 -1.07319 D35 2.95563 -0.00182 0.00000 -0.02665 -0.02720 2.92843 D36 0.99411 0.00251 0.00000 0.02193 0.02210 1.01621 D37 -3.07138 0.00619 0.00000 0.00264 0.00273 -3.06865 D38 0.76481 -0.02146 0.00000 -0.03489 -0.03420 0.73061 D39 -1.03788 0.01201 0.00000 -0.04597 -0.04536 -1.08324 D40 -0.79598 0.00552 0.00000 -0.00394 -0.00507 -0.80105 D41 3.04021 -0.02213 0.00000 -0.04147 -0.04200 2.99822 D42 1.23752 0.01134 0.00000 -0.05255 -0.05316 1.18437 D43 1.10474 0.00634 0.00000 -0.01248 -0.01257 1.09218 D44 -1.34225 -0.02131 0.00000 -0.05001 -0.04950 -1.39175 D45 3.13825 0.01216 0.00000 -0.06109 -0.06066 3.07759 D46 -0.90878 -0.00184 0.00000 -0.32765 -0.32450 -1.23328 D47 1.36445 0.00535 0.00000 -0.25948 -0.25668 1.10777 D48 -2.91991 0.00258 0.00000 -0.25254 -0.25848 3.10479 D49 0.85119 -0.00170 0.00000 -0.02189 -0.02180 0.82939 D50 2.95352 0.01101 0.00000 -0.00224 -0.00188 2.95164 D51 -1.24808 -0.00231 0.00000 -0.01602 -0.01590 -1.26399 D52 -1.60608 -0.00937 0.00000 -0.03934 -0.03985 -1.64593 D53 0.49625 0.00334 0.00000 -0.01968 -0.01993 0.47632 D54 2.57783 -0.00998 0.00000 -0.03346 -0.03395 2.54388 D55 2.85287 -0.00216 0.00000 -0.01509 -0.01523 2.83764 D56 -1.32799 0.01055 0.00000 0.00457 0.00469 -1.32330 D57 0.75359 -0.00277 0.00000 -0.00921 -0.00933 0.74426 D58 1.64571 0.03615 0.00000 0.05388 0.05353 1.69923 D59 -2.45633 0.01605 0.00000 0.00468 0.00424 -2.45210 D60 -0.42906 0.02615 0.00000 0.01939 0.01885 -0.41020 D61 -0.74495 0.01527 0.00000 0.01903 0.01879 -0.72617 D62 -2.85466 0.00881 0.00000 -0.00145 -0.00145 -2.85611 D63 1.35011 0.01339 0.00000 0.03048 0.03016 1.38027 D64 0.46831 0.06263 0.00000 0.01108 0.01030 0.47861 D65 1.45334 -0.00028 0.00000 0.06977 0.06976 1.52311 D66 -2.75944 0.00061 0.00000 0.07969 0.07967 -2.67976 D67 -0.68051 -0.00052 0.00000 0.07299 0.07302 -0.60749 D68 3.07083 -0.00113 0.00000 0.00429 0.00431 3.07515 D69 -1.10285 -0.00109 0.00000 0.00353 0.00356 -1.09929 D70 0.96573 -0.00121 0.00000 0.00380 0.00383 0.96956 D71 1.00021 -0.00074 0.00000 -0.00018 -0.00021 1.00000 D72 3.10971 -0.00071 0.00000 -0.00094 -0.00096 3.10875 D73 -1.10489 -0.00082 0.00000 -0.00067 -0.00069 -1.10559 D74 -1.03955 0.00206 0.00000 0.00056 0.00056 -1.03899 D75 1.06995 0.00210 0.00000 -0.00019 -0.00019 1.06976 D76 3.13853 0.00198 0.00000 0.00008 0.00007 3.13861 D77 1.04041 0.00196 0.00000 -0.00216 -0.00215 1.03826 D78 -3.12711 0.00191 0.00000 -0.00132 -0.00131 -3.12843 D79 -1.01844 0.00205 0.00000 0.00183 0.00184 -1.01659 D80 -3.11769 -0.00032 0.00000 0.01185 0.01185 -3.10584 D81 -1.00202 -0.00038 0.00000 0.01269 0.01268 -0.98934 D82 1.10666 -0.00024 0.00000 0.01584 0.01583 1.12249 D83 -1.08033 -0.00161 0.00000 0.00763 0.00763 -1.07271 D84 1.03533 -0.00167 0.00000 0.00847 0.00846 1.04379 D85 -3.13918 -0.00152 0.00000 0.01162 0.01161 -3.12756 D86 -0.91627 -0.00083 0.00000 0.01276 0.01277 -0.90350 D87 1.15501 -0.00007 0.00000 0.00844 0.00845 1.16347 D88 -3.03979 -0.00016 0.00000 0.00116 0.00116 -3.03863 D89 -3.09446 0.00037 0.00000 0.00611 0.00610 -3.08836 D90 -1.02317 0.00113 0.00000 0.00179 0.00178 -1.02139 D91 1.06521 0.00104 0.00000 -0.00549 -0.00551 1.05970 D92 1.15625 -0.00016 0.00000 0.00355 0.00355 1.15980 D93 -3.05565 0.00060 0.00000 -0.00077 -0.00077 -3.05642 D94 -0.96727 0.00051 0.00000 -0.00805 -0.00806 -0.97533 Item Value Threshold Converged? Maximum Force 0.412910 0.000450 NO RMS Force 0.031315 0.000300 NO Maximum Displacement 0.971335 0.001800 NO RMS Displacement 0.244148 0.001200 NO Predicted change in Energy=-5.595635D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055680 0.027247 -0.111639 2 6 0 0.276387 -0.066130 1.402161 3 6 0 1.761478 -0.068807 1.783532 4 1 0 1.901315 -0.135851 2.868965 5 1 0 2.282909 -0.919642 1.326894 6 1 0 2.259477 0.845758 1.437963 7 1 0 -0.230197 0.773527 1.899904 8 1 0 -0.200652 -0.979844 1.785776 9 6 0 -1.416228 -0.009849 -0.545371 10 1 0 -1.869956 -0.952536 -0.199147 11 1 0 -1.975422 0.799000 -0.051104 12 6 0 -1.566882 0.085426 -2.063670 13 6 0 -2.905298 -0.039661 -2.609910 14 1 0 -2.955933 -0.037096 -3.699823 15 6 0 -3.844314 0.550372 -2.009970 16 1 0 -3.592262 1.593570 -1.767450 17 1 0 -4.762392 0.549590 -2.603753 18 1 0 -4.042930 0.009743 -1.080524 19 1 0 -0.847401 -0.574412 -2.566047 20 1 0 0.525214 0.940109 -0.496611 21 1 0 0.582014 -0.810383 -0.595447 22 1 0 -1.160291 1.187123 -2.440059 23 8 0 -0.149652 2.210392 -2.928471 24 6 0 -0.408801 3.552972 -2.754662 25 6 0 0.067149 4.097712 -1.381496 26 1 0 -0.083238 5.182114 -1.278539 27 1 0 -0.476053 3.600279 -0.567022 28 1 0 1.133540 3.890368 -1.242797 29 6 0 0.356133 4.323743 -3.867948 30 1 0 0.013395 3.985219 -4.853619 31 1 0 0.228564 5.415474 -3.814886 32 1 0 1.429115 4.095982 -3.790630 33 6 0 -1.920840 3.870461 -2.892622 34 1 0 -2.310310 3.451439 -3.831883 35 1 0 -2.464202 3.404297 -2.061845 36 1 0 -2.142065 4.947203 -2.860763 37 35 0 -3.830251 -2.160503 -2.121095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532652 0.000000 3 C 2.551597 1.533280 0.000000 4 H 3.509554 2.190152 1.096454 0.000000 5 H 2.815408 2.181806 1.097419 1.771418 0.000000 6 H 2.815662 2.182996 1.097201 1.771892 1.769046 7 H 2.164478 1.099727 2.165603 2.511850 3.083968 8 H 2.163359 1.099818 2.163319 2.510754 2.526316 9 C 1.534931 2.580890 3.940188 4.762316 4.244610 10 H 2.162339 2.820761 4.230758 4.929784 4.424497 11 H 2.173625 2.816216 4.252458 4.942655 4.794371 12 C 2.538999 3.928434 5.089473 6.033924 5.227521 13 C 3.874691 5.120599 6.409523 7.289091 6.571932 14 H 4.684978 6.039783 7.233406 8.170164 7.313839 15 C 4.368898 5.385432 6.796980 7.568828 7.130109 16 H 4.301460 5.269486 6.635925 7.393688 7.099918 17 H 5.449522 6.466510 7.886163 8.650171 8.200298 18 H 4.211608 4.982567 6.473031 7.138186 6.831958 19 H 2.683592 4.155469 5.097129 6.106318 5.007296 20 H 1.096350 2.163277 2.783041 3.791892 3.142187 21 H 1.101236 2.153545 2.756921 3.767983 2.569120 22 H 2.871487 4.289212 5.287043 6.269723 5.521234 23 O 3.569709 4.911052 5.572265 6.581913 5.815719 24 C 4.430807 5.553968 6.198597 7.111205 6.626363 25 C 4.263960 5.012994 5.499821 6.273248 6.117092 26 H 5.287117 5.904197 6.352277 7.030007 7.044030 27 H 3.640971 4.229232 4.898351 5.605047 5.623920 28 H 4.167134 4.835741 5.022752 5.805730 5.573200 29 C 5.714893 6.859402 7.294431 8.225665 7.628364 30 H 6.176869 7.457706 7.971368 8.954650 8.210183 31 H 6.540406 7.567552 7.985577 8.848116 8.413794 32 H 5.654724 6.754039 6.966148 7.904529 7.216266 33 C 5.139143 6.226533 7.137487 7.990950 7.643357 34 H 5.582402 6.816121 7.778463 8.689522 8.174166 35 H 4.643014 5.617297 6.686235 7.476849 7.260514 36 H 6.049275 7.011058 7.871943 8.661186 8.457939 37 Br 4.891281 5.802086 7.133635 7.864525 7.127348 6 7 8 9 10 6 H 0.000000 7 H 2.533196 0.000000 8 H 3.083186 1.757330 0.000000 9 C 4.263390 2.828377 2.802278 0.000000 10 H 4.792308 3.173976 2.593693 1.101998 0.000000 11 H 4.489308 2.617803 3.112591 1.100561 1.760942 12 C 5.242191 4.239118 4.221329 1.528727 2.155380 13 C 6.621492 5.306210 5.246057 2.545690 2.777958 14 H 7.374062 6.280421 6.210648 3.510271 3.777844 15 C 7.016535 5.329047 5.479555 2.890414 3.071791 16 H 6.713922 5.042364 5.545349 2.966404 3.450879 17 H 8.107394 6.393267 6.512803 3.968213 4.050271 18 H 6.838277 4.899311 4.894696 2.680733 2.534683 19 H 5.263238 4.705592 4.418260 2.173804 2.605918 20 H 2.599837 2.518269 3.069592 2.161943 3.067154 21 H 3.113109 3.065164 2.512271 2.153215 2.487855 22 H 5.181738 4.457736 4.845032 2.255679 3.178593 23 O 5.170288 5.038280 5.692480 3.494689 4.518049 24 C 5.659225 5.424223 6.419138 4.311563 5.381936 25 C 4.830203 4.680406 5.990401 4.446523 5.536726 26 H 5.627760 5.436886 6.882844 5.410257 6.480075 27 H 4.369265 3.759879 5.156455 3.730606 4.775607 28 H 4.209971 4.631527 5.888233 4.711625 5.793437 29 C 6.623579 6.798230 7.771914 5.741150 6.801080 30 H 7.381403 7.482271 8.293325 6.046933 7.042198 31 H 7.252540 7.376785 8.511858 6.544402 7.617671 32 H 6.212217 6.795160 7.714691 5.956974 7.019270 33 C 6.736308 5.951267 6.954992 4.563007 5.524373 34 H 7.446060 6.659689 7.459559 4.856033 5.725878 35 H 6.411546 5.254253 6.256879 3.879992 4.775433 36 H 7.394219 6.613528 7.777486 5.519080 6.478052 37 Br 7.667418 6.143074 5.461830 3.596627 2.999304 11 12 13 14 15 11 H 0.000000 12 C 2.174055 0.000000 13 C 2.848774 1.450994 0.000000 14 H 3.869575 2.149761 1.091092 0.000000 15 C 2.718773 2.325028 1.260880 1.997485 0.000000 16 H 2.488244 2.542520 1.961913 2.607308 1.100276 17 H 3.787535 3.273900 1.948346 2.192912 1.093365 18 H 2.440742 2.665167 1.906743 2.836280 1.093434 19 H 3.079550 1.097917 2.126693 2.453582 3.248976 20 H 2.543928 2.750094 4.146612 4.830515 4.640573 21 H 3.070326 2.752437 4.100417 4.769926 4.841994 22 H 2.553857 1.233175 2.139836 2.511981 2.791846 23 O 3.688456 2.696646 3.571807 3.677146 4.153292 24 C 4.165080 3.720551 4.377267 4.502200 4.623086 25 C 4.101651 4.385642 5.240448 5.622304 5.317719 26 H 4.929365 5.365990 6.083050 6.430796 6.011132 27 H 3.218920 3.972915 4.829471 5.403216 4.767516 28 H 4.543383 4.737477 5.798822 6.179461 6.043439 29 C 5.694581 4.991666 5.590965 5.478592 5.944254 30 H 6.096847 5.048710 5.454600 5.131001 5.896307 31 H 6.351019 5.890653 6.405588 6.315440 6.596610 32 H 6.036971 5.295559 6.106127 6.026544 6.599330 33 C 4.184624 3.890879 4.042047 4.122135 3.937235 34 H 4.630537 3.874184 3.746333 3.550232 3.753495 35 H 3.327094 3.438035 3.515080 3.842910 3.170534 36 H 5.012937 4.960148 5.051165 5.119536 4.790994 37 Br 4.060038 3.189097 2.364836 2.786696 2.713189 16 17 18 19 20 16 H 0.000000 17 H 1.777217 0.000000 18 H 1.784231 1.768980 0.000000 19 H 3.587780 4.073322 3.572033 0.000000 20 H 4.358400 5.705377 4.698347 2.908678 0.000000 21 H 4.957536 5.869028 4.722077 2.445848 1.754200 22 H 2.555794 3.661745 3.397671 1.793538 2.584363 23 O 3.685105 4.913357 4.838944 2.893672 2.825421 24 C 3.866299 5.291204 5.344540 4.154907 3.577462 25 C 4.450952 6.116171 5.804724 4.905946 3.311087 26 H 5.042809 6.716468 6.517038 5.948043 4.356171 27 H 3.895981 5.641603 5.087067 4.643495 2.843237 28 H 5.280506 6.911947 6.471585 5.060571 3.103366 29 C 5.239824 6.483958 6.762550 5.209162 4.779485 30 H 5.314620 6.298697 6.818683 5.173413 5.340241 31 H 5.779070 7.074836 7.412444 6.212571 5.579233 32 H 5.964021 7.233279 7.347469 5.338044 4.650498 33 C 3.040378 4.380189 4.763624 4.584302 4.506774 34 H 3.058915 3.992711 4.734683 4.466534 5.046881 35 H 2.153583 3.704686 3.870190 4.324163 4.178371 36 H 3.813825 5.125541 5.582209 5.679018 5.362871 37 Br 3.778197 2.906278 2.416193 3.407501 5.587738 21 22 23 24 25 21 H 0.000000 22 H 3.229280 0.000000 23 O 3.886311 1.518887 0.000000 24 C 4.968178 2.502190 1.378365 0.000000 25 C 4.997235 3.331470 2.449921 1.552048 0.000000 26 H 6.067882 4.297571 3.399679 2.222393 1.099611 27 H 4.535885 3.130459 2.759486 2.189185 1.098124 28 H 4.777060 3.742009 2.703775 2.185952 1.095179 29 C 6.092580 3.765208 2.367423 1.555190 2.513373 30 H 6.438413 3.877132 2.623508 2.184195 3.474361 31 H 7.017906 4.658113 3.346839 2.235893 2.771991 32 H 5.916011 4.121957 2.606007 2.178537 2.767468 33 C 5.783735 2.825518 2.427802 1.551159 2.507437 34 H 6.083024 2.896005 2.650433 2.187796 3.474820 35 H 5.403081 2.599825 2.744739 2.174115 2.711353 36 H 6.760330 3.908845 3.385916 2.226958 2.791145 37 Br 4.859888 4.293836 5.770909 6.689659 7.409588 26 27 28 29 30 26 H 0.000000 27 H 1.778415 0.000000 28 H 1.774946 1.769636 0.000000 29 C 2.763129 3.480236 2.771930 0.000000 30 H 3.771351 4.331588 3.781767 1.097094 0.000000 31 H 2.566073 3.786824 3.124191 1.100438 1.780700 32 H 3.126899 3.777173 2.573149 1.099611 1.773831 33 C 2.775333 2.751149 3.471534 2.518199 2.756799 34 H 3.804556 3.747796 4.330834 2.805732 2.593929 35 H 3.072977 2.495123 3.721673 3.472992 3.777560 36 H 2.607179 3.138638 3.803196 2.764799 3.089158 37 Br 8.286376 6.844882 7.875511 7.913454 7.746626 31 32 33 34 35 31 H 0.000000 32 H 1.784088 0.000000 33 C 2.803136 3.475554 0.000000 34 H 3.209922 3.794791 1.099763 0.000000 35 H 3.790643 4.315674 1.096696 1.777341 0.000000 36 H 2.597982 3.787157 1.099695 1.791282 1.767088 37 Br 8.760042 8.342175 6.372883 6.060604 5.730323 36 37 36 H 0.000000 37 Br 7.342791 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456024 2.255929 -0.286901 2 6 0 -0.478431 3.564782 0.510232 3 6 0 -1.331376 4.649243 -0.158630 4 1 0 -1.336671 5.577937 0.424218 5 1 0 -0.950867 4.886294 -1.160303 6 1 0 -2.371689 4.319409 -0.271805 7 1 0 -0.857658 3.371122 1.524175 8 1 0 0.549764 3.934573 0.635415 9 6 0 0.420599 1.152870 0.322038 10 1 0 1.458094 1.516996 0.395623 11 1 0 0.096933 0.939654 1.352093 12 6 0 0.400681 -0.122755 -0.520214 13 6 0 1.269152 -1.208782 -0.105862 14 1 0 1.275016 -2.069984 -0.775770 15 6 0 1.346255 -1.464506 1.126404 16 1 0 0.355706 -1.522461 1.601863 17 1 0 1.868476 -2.407751 1.308116 18 1 0 1.919869 -0.664048 1.601622 19 1 0 0.509823 0.115771 -1.586336 20 1 0 -1.479192 1.881407 -0.408730 21 1 0 -0.089644 2.470041 -1.303092 22 1 0 -0.739425 -0.592662 -0.511961 23 8 0 -2.168782 -0.797705 -0.983034 24 6 0 -3.107374 -1.289204 -0.101352 25 6 0 -3.800087 -0.182844 0.738273 26 1 0 -4.593153 -0.577019 1.390052 27 1 0 -3.063732 0.330323 1.370980 28 1 0 -4.248053 0.566932 0.077530 29 6 0 -4.200841 -2.011567 -0.938691 30 1 0 -3.745687 -2.825318 -1.516844 31 1 0 -5.014107 -2.434375 -0.329761 32 1 0 -4.637229 -1.297811 -1.652317 33 6 0 -2.490166 -2.315942 0.884020 34 1 0 -1.941447 -3.089980 0.327917 35 1 0 -1.778842 -1.801720 1.541543 36 1 0 -3.237252 -2.799474 1.530076 37 35 0 3.541911 -0.560273 -0.186169 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5236199 0.2592297 0.1863339 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1143.9726564085 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999890 -0.014656 -0.001957 0.000947 Ang= -1.70 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= 20436300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1012. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1839 928. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2032 1494. Error on total polarization charges = 0.01017 SCF Done: E(RB3LYP) = -3080.57605150 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0065 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 0.000306932 -0.000475648 0.000456303 2 6 -0.000339329 -0.000313289 0.000054548 3 6 -0.000325848 0.000049515 0.000313389 4 1 -0.000055573 0.000033730 0.000081272 5 1 -0.000019037 0.000044237 0.000076387 6 1 -0.000042600 0.000037307 0.000033546 7 1 0.000099486 0.000111127 0.000035519 8 1 -0.000104611 0.000038307 0.000123803 9 6 0.002034473 -0.000618678 0.000161078 10 1 -0.000817904 0.000241640 -0.000007624 11 1 0.001840472 0.000189173 0.000442065 12 6 0.008129837 -0.004474757 -0.006851761 13 6 0.193951016 -0.104451033 -0.114073439 14 1 0.006420944 -0.009552319 -0.001769548 15 6 -0.199347931 0.120102157 0.117531583 16 1 -0.001568399 0.004102616 0.000148354 17 1 -0.007703148 0.004159000 0.006971294 18 1 -0.007621437 0.017979760 0.007799140 19 1 -0.000504457 -0.000113983 -0.000342462 20 1 -0.000733596 0.000596544 -0.001814018 21 1 0.000104808 0.000155408 -0.000049486 22 1 0.003211666 -0.006995574 0.001979092 23 8 -0.001212215 0.000293320 0.005350359 24 6 0.000300837 0.002644099 -0.007103785 25 6 -0.000501470 -0.001559460 0.000936958 26 1 -0.000392150 -0.000094704 0.000194625 27 1 -0.000018785 -0.000064029 0.000162515 28 1 0.001487890 -0.000515905 -0.000203727 29 6 0.001067415 0.001291726 0.000720768 30 1 0.000011805 -0.000240856 -0.000083503 31 1 0.000161683 -0.000093665 0.000090218 32 1 -0.001195524 0.000752218 -0.000570223 33 6 -0.000309169 0.000426594 0.000614779 34 1 0.000647111 0.001311000 0.001224208 35 1 -0.001435447 -0.000610001 0.000011830 36 1 0.000017779 -0.000034142 -0.001353385 37 35 0.004454476 -0.024351434 -0.011290670 ------------------------------------------------------------------- Cartesian Forces: Max 0.199347931 RMS 0.034392977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.246324216 RMS 0.018615464 Search for a saddle point. Step number 3 out of a maximum of 212 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 --- -0.03376 0.00190 0.00221 0.00245 0.00263 Eigenvalues --- 0.00312 0.00341 0.00370 0.00418 0.00647 Eigenvalues --- 0.00869 0.01752 0.02338 0.02528 0.02549 Eigenvalues --- 0.03020 0.03197 0.03494 0.03799 0.03913 Eigenvalues --- 0.03970 0.04020 0.04075 0.04134 0.04256 Eigenvalues --- 0.04523 0.04573 0.04593 0.04679 0.04716 Eigenvalues --- 0.04722 0.04859 0.04881 0.05177 0.05781 Eigenvalues --- 0.05901 0.06199 0.06386 0.06452 0.07092 Eigenvalues --- 0.07389 0.07417 0.07562 0.07975 0.09577 Eigenvalues --- 0.09849 0.10604 0.11014 0.11429 0.11825 Eigenvalues --- 0.11905 0.11989 0.12296 0.12332 0.12493 Eigenvalues --- 0.13252 0.13538 0.13613 0.13903 0.14333 Eigenvalues --- 0.14578 0.15451 0.15891 0.16134 0.16566 Eigenvalues --- 0.17306 0.17730 0.18173 0.20007 0.20301 Eigenvalues --- 0.22703 0.24212 0.24351 0.25608 0.27847 Eigenvalues --- 0.28439 0.29425 0.31170 0.31940 0.32266 Eigenvalues --- 0.32415 0.32636 0.32697 0.32735 0.32928 Eigenvalues --- 0.33014 0.33092 0.33159 0.33261 0.33309 Eigenvalues --- 0.33334 0.33343 0.33381 0.33515 0.33709 Eigenvalues --- 0.33816 0.33881 0.33982 0.34107 0.34274 Eigenvalues --- 0.34478 0.38554 0.44820 0.78143 1.88236 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 R23 1 -0.59751 0.47096 0.34850 -0.18153 -0.16218 D62 D44 D61 D38 D54 1 -0.15507 -0.12695 -0.12546 -0.11732 -0.11050 RFO step: Lambda0=1.326517943D-03 Lambda=-5.57153854D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.776 Iteration 1 RMS(Cart)= 0.12245191 RMS(Int)= 0.00415592 Iteration 2 RMS(Cart)= 0.00856517 RMS(Int)= 0.00018179 Iteration 3 RMS(Cart)= 0.00003620 RMS(Int)= 0.00018133 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89629 0.00057 0.00000 0.00099 0.00099 2.89728 R2 2.90060 -0.00126 0.00000 -0.00263 -0.00262 2.89798 R3 2.07180 0.00082 0.00000 0.00159 0.00159 2.07339 R4 2.08103 -0.00004 0.00000 0.00023 0.00023 2.08127 R5 2.89748 -0.00032 0.00000 -0.00092 -0.00092 2.89656 R6 2.07818 0.00005 0.00000 0.00021 0.00021 2.07840 R7 2.07835 0.00006 0.00000 0.00013 0.00013 2.07848 R8 2.07200 0.00006 0.00000 0.00018 0.00018 2.07218 R9 2.07382 -0.00006 0.00000 -0.00005 -0.00005 2.07377 R10 2.07341 0.00000 0.00000 0.00002 0.00002 2.07343 R11 2.08247 0.00013 0.00000 0.00155 0.00155 2.08402 R12 2.07976 -0.00060 0.00000 -0.00058 -0.00058 2.07918 R13 2.88887 0.00005 0.00000 -0.00219 -0.00220 2.88668 R14 2.74198 0.00784 0.00000 -0.02816 -0.02816 2.71382 R15 2.07476 -0.00011 0.00000 -0.00187 -0.00187 2.07290 R16 2.33036 -0.00305 0.00000 0.06519 0.06518 2.39554 R17 2.06186 0.00145 0.00000 -0.00201 -0.00201 2.05986 R18 2.38272 0.24632 0.00000 0.12730 0.12756 2.51028 R19 4.46889 -0.00626 0.00000 0.10012 0.09996 4.56885 R20 2.07922 0.00357 0.00000 0.00516 0.00516 2.08438 R21 2.06616 0.00268 0.00000 0.00082 0.00082 2.06698 R22 2.06629 0.00627 0.00000 -0.00478 -0.00510 2.06119 R23 4.56594 0.04440 0.00000 0.17977 0.17993 4.74587 R24 2.87028 0.00141 0.00000 -0.11981 -0.11980 2.75048 R25 2.60473 0.00252 0.00000 0.01493 0.01493 2.61967 R26 2.93295 0.00037 0.00000 -0.00298 -0.00298 2.92997 R27 2.93888 0.00075 0.00000 -0.00275 -0.00275 2.93614 R28 2.93127 0.00124 0.00000 -0.00155 -0.00155 2.92972 R29 2.07796 -0.00002 0.00000 -0.00048 -0.00048 2.07748 R30 2.07515 0.00016 0.00000 -0.00019 -0.00019 2.07496 R31 2.06959 0.00152 0.00000 0.00277 0.00277 2.07236 R32 2.07321 0.00014 0.00000 0.00009 0.00009 2.07329 R33 2.07953 -0.00010 0.00000 -0.00159 -0.00159 2.07794 R34 2.07796 -0.00137 0.00000 -0.00305 -0.00305 2.07491 R35 2.07825 -0.00178 0.00000 -0.00408 -0.00408 2.07417 R36 2.07246 0.00098 0.00000 0.00198 0.00198 2.07443 R37 2.07812 -0.00007 0.00000 -0.00121 -0.00121 2.07692 A1 1.99953 -0.00213 0.00000 -0.00845 -0.00843 1.99109 A2 1.91333 0.00181 0.00000 0.01193 0.01189 1.92522 A3 1.89522 0.00067 0.00000 0.00304 0.00302 1.89824 A4 1.90878 -0.00073 0.00000 -0.00734 -0.00731 1.90147 A5 1.89209 0.00092 0.00000 0.00314 0.00315 1.89524 A6 1.84873 -0.00043 0.00000 -0.00187 -0.00190 1.84683 A7 1.96628 0.00121 0.00000 0.00617 0.00617 1.97245 A8 1.91154 -0.00036 0.00000 -0.00167 -0.00166 1.90988 A9 1.90992 -0.00030 0.00000 -0.00167 -0.00167 1.90825 A10 1.91232 -0.00049 0.00000 -0.00256 -0.00255 1.90977 A11 1.90912 -0.00030 0.00000 -0.00111 -0.00111 1.90801 A12 1.85110 0.00018 0.00000 0.00047 0.00047 1.85157 A13 1.94966 -0.00009 0.00000 -0.00050 -0.00050 1.94916 A14 1.93699 0.00007 0.00000 0.00053 0.00053 1.93752 A15 1.93887 -0.00004 0.00000 0.00002 0.00002 1.93889 A16 1.87959 0.00001 0.00000 -0.00008 -0.00008 1.87951 A17 1.88060 0.00003 0.00000 0.00020 0.00020 1.88080 A18 1.87501 0.00002 0.00000 -0.00017 -0.00017 1.87483 A19 1.90363 0.00062 0.00000 0.00424 0.00425 1.90788 A20 1.92045 -0.00128 0.00000 -0.00556 -0.00554 1.91490 A21 1.95373 0.00006 0.00000 0.00428 0.00426 1.95799 A22 1.85292 0.00009 0.00000 0.00040 0.00040 1.85332 A23 1.90157 0.00005 0.00000 -0.00277 -0.00279 1.89878 A24 1.92854 0.00048 0.00000 -0.00069 -0.00068 1.92786 A25 2.04814 0.00347 0.00000 0.01370 0.01389 2.06203 A26 1.93095 -0.00070 0.00000 0.00335 0.00290 1.93385 A27 1.90321 -0.00249 0.00000 -0.02086 -0.02102 1.88219 A28 1.96103 -0.00187 0.00000 -0.00252 -0.00245 1.95858 A29 1.84029 0.00046 0.00000 0.02031 0.02037 1.86066 A30 1.75299 0.00068 0.00000 -0.01964 -0.01969 1.73330 A31 2.00276 -0.01595 0.00000 -0.01884 -0.01957 1.98320 A32 2.05724 0.01285 0.00000 0.03792 0.03798 2.09522 A33 1.93936 0.00967 0.00000 0.00313 0.00250 1.94187 A34 2.02599 0.01086 0.00000 0.01081 0.01011 2.03610 A35 1.76240 0.00506 0.00000 -0.04047 -0.04038 1.72202 A36 1.60084 -0.02480 0.00000 -0.00639 -0.00627 1.59457 A37 1.95838 0.01179 0.00000 -0.00028 -0.00054 1.95784 A38 1.94615 0.01142 0.00000 0.01712 0.01738 1.96352 A39 1.88426 -0.02901 0.00000 0.02485 0.02498 1.90924 A40 1.88887 -0.00723 0.00000 -0.01045 -0.01057 1.87830 A41 1.89973 0.01035 0.00000 -0.00516 -0.00515 1.89458 A42 1.88468 0.00263 0.00000 -0.02771 -0.02822 1.85646 A43 1.63288 0.01109 0.00000 -0.01334 -0.01354 1.61934 A44 2.08353 0.00474 0.00000 0.00666 0.00666 2.09019 A45 1.97771 -0.00304 0.00000 -0.01338 -0.01337 1.96434 A46 1.87549 0.00195 0.00000 0.00169 0.00170 1.87719 A47 1.95133 0.00115 0.00000 0.00288 0.00289 1.95423 A48 1.88448 0.00063 0.00000 0.00525 0.00524 1.88972 A49 1.88155 0.00118 0.00000 0.00712 0.00713 1.88867 A50 1.89056 -0.00190 0.00000 -0.00326 -0.00328 1.88728 A51 1.96820 0.00017 0.00000 -0.00147 -0.00147 1.96673 A52 1.92360 0.00013 0.00000 0.00011 0.00011 1.92371 A53 1.92218 -0.00065 0.00000 -0.00189 -0.00189 1.92029 A54 1.88559 -0.00018 0.00000 -0.00007 -0.00007 1.88552 A55 1.88390 0.00036 0.00000 0.00204 0.00204 1.88595 A56 1.87755 0.00018 0.00000 0.00148 0.00148 1.87903 A57 1.91406 -0.00028 0.00000 0.00043 0.00043 1.91449 A58 1.98248 -0.00014 0.00000 -0.00673 -0.00673 1.97575 A59 1.90388 0.00100 0.00000 0.00651 0.00651 1.91039 A60 1.88939 0.00017 0.00000 0.00225 0.00224 1.89163 A61 1.87979 -0.00031 0.00000 -0.00118 -0.00119 1.87860 A62 1.89148 -0.00046 0.00000 -0.00112 -0.00111 1.89037 A63 1.92110 -0.00033 0.00000 0.00019 0.00018 1.92128 A64 1.90560 0.00174 0.00000 0.00974 0.00974 1.91534 A65 1.97570 -0.00011 0.00000 -0.00577 -0.00577 1.96993 A66 1.88552 -0.00059 0.00000 -0.00362 -0.00363 1.88190 A67 1.90346 -0.00064 0.00000 -0.00159 -0.00160 1.90186 A68 1.86981 -0.00009 0.00000 0.00110 0.00111 1.87092 A69 0.82018 0.03798 0.00000 0.00529 0.00528 0.82546 A70 2.91343 0.00226 0.00000 -0.05420 -0.05423 2.85921 A71 2.80254 0.00488 0.00000 -0.00352 -0.00368 2.79886 D1 3.11063 0.00055 0.00000 0.00117 0.00118 3.11181 D2 -1.03949 0.00049 0.00000 0.00091 0.00093 -1.03856 D3 0.98282 0.00033 0.00000 -0.00040 -0.00039 0.98243 D4 -1.01932 -0.00054 0.00000 -0.00534 -0.00537 -1.02468 D5 1.11375 -0.00061 0.00000 -0.00560 -0.00562 1.10812 D6 3.13605 -0.00076 0.00000 -0.00691 -0.00694 3.12912 D7 0.99292 0.00030 0.00000 0.00056 0.00057 0.99349 D8 3.12599 0.00023 0.00000 0.00030 0.00031 3.12630 D9 -1.13489 0.00007 0.00000 -0.00102 -0.00100 -1.13589 D10 -1.03483 0.00005 0.00000 -0.00034 -0.00032 -1.03515 D11 0.99110 -0.00020 0.00000 -0.00056 -0.00054 0.99056 D12 -3.14048 -0.00046 0.00000 -0.00246 -0.00245 3.14026 D13 3.09268 -0.00022 0.00000 -0.00419 -0.00420 3.08848 D14 -1.16457 -0.00047 0.00000 -0.00440 -0.00442 -1.16899 D15 0.98703 -0.00073 0.00000 -0.00630 -0.00632 0.98071 D16 1.08459 0.00018 0.00000 0.00023 0.00024 1.08483 D17 3.11052 -0.00008 0.00000 0.00002 0.00002 3.11054 D18 -1.02106 -0.00034 0.00000 -0.00188 -0.00189 -1.02294 D19 3.14142 -0.00010 0.00000 -0.00046 -0.00046 3.14096 D20 -1.04390 -0.00009 0.00000 -0.00054 -0.00054 -1.04444 D21 1.04098 -0.00004 0.00000 -0.00039 -0.00039 1.04059 D22 1.00880 -0.00010 0.00000 -0.00071 -0.00071 1.00809 D23 3.10667 -0.00010 0.00000 -0.00079 -0.00078 3.10588 D24 -1.09164 -0.00005 0.00000 -0.00064 -0.00064 -1.09228 D25 -1.01350 0.00013 0.00000 0.00079 0.00079 -1.01271 D26 1.08437 0.00013 0.00000 0.00071 0.00071 1.08508 D27 -3.11394 0.00018 0.00000 0.00086 0.00086 -3.11308 D28 3.06296 0.00004 0.00000 -0.01012 -0.01007 3.05289 D29 0.78140 0.00022 0.00000 -0.02271 -0.02276 0.75864 D30 -1.13082 0.00107 0.00000 0.00969 0.00967 -1.12114 D31 0.95612 -0.00081 0.00000 -0.01631 -0.01624 0.93987 D32 -1.32545 -0.00062 0.00000 -0.02889 -0.02893 -1.35438 D33 3.04552 0.00023 0.00000 0.00351 0.00350 3.04902 D34 -1.07319 -0.00122 0.00000 -0.01476 -0.01471 -1.08790 D35 2.92843 -0.00103 0.00000 -0.02735 -0.02740 2.90103 D36 1.01621 -0.00019 0.00000 0.00505 0.00504 1.02125 D37 -3.06865 0.00355 0.00000 0.01876 0.01865 -3.05000 D38 0.73061 -0.01149 0.00000 -0.02805 -0.02764 0.70297 D39 -1.08324 0.00650 0.00000 -0.04213 -0.04196 -1.12519 D40 -0.80105 0.00396 0.00000 0.03445 0.03414 -0.76691 D41 2.99822 -0.01107 0.00000 -0.01236 -0.01215 2.98606 D42 1.18437 0.00692 0.00000 -0.02645 -0.02647 1.15790 D43 1.09218 0.00419 0.00000 0.02121 0.02082 1.11300 D44 -1.39175 -0.01084 0.00000 -0.02560 -0.02547 -1.41722 D45 3.07759 0.00715 0.00000 -0.03969 -0.03979 3.03780 D46 -1.23328 -0.00076 0.00000 -0.12823 -0.12744 -1.36072 D47 1.10777 -0.00022 0.00000 -0.11487 -0.11506 0.99270 D48 3.10479 -0.00085 0.00000 -0.11939 -0.11998 2.98481 D49 0.82939 -0.00066 0.00000 0.00244 0.00264 0.83203 D50 2.95164 0.00664 0.00000 0.00106 0.00113 2.95277 D51 -1.26399 -0.00159 0.00000 -0.00734 -0.00729 -1.27128 D52 -1.64593 -0.00600 0.00000 -0.03422 -0.03451 -1.68044 D53 0.47632 0.00129 0.00000 -0.03560 -0.03602 0.44030 D54 2.54388 -0.00694 0.00000 -0.04400 -0.04444 2.49944 D55 2.83764 -0.00062 0.00000 0.01290 0.01277 2.85040 D56 -1.32330 0.00668 0.00000 0.01152 0.01125 -1.31205 D57 0.74426 -0.00155 0.00000 0.00312 0.00283 0.74709 D58 1.69923 0.02011 0.00000 0.06202 0.06144 1.76068 D59 -2.45210 0.00891 0.00000 0.01804 0.01746 -2.43464 D60 -0.41020 0.01496 0.00000 0.02230 0.02169 -0.38852 D61 -0.72617 0.01010 0.00000 0.01262 0.01232 -0.71385 D62 -2.85611 0.00719 0.00000 0.00100 0.00078 -2.85533 D63 1.38027 0.00873 0.00000 0.03148 0.03084 1.41111 D64 0.47861 0.03496 0.00000 0.00198 0.00137 0.47999 D65 1.52311 -0.00058 0.00000 -0.03172 -0.03172 1.49138 D66 -2.67976 -0.00032 0.00000 -0.03210 -0.03209 -2.71186 D67 -0.60749 -0.00074 0.00000 -0.03336 -0.03337 -0.64086 D68 3.07515 0.00039 0.00000 0.00309 0.00309 3.07824 D69 -1.09929 0.00037 0.00000 0.00208 0.00209 -1.09720 D70 0.96956 0.00027 0.00000 0.00280 0.00280 0.97236 D71 1.00000 -0.00062 0.00000 0.00560 0.00562 1.00562 D72 3.10875 -0.00064 0.00000 0.00460 0.00461 3.11336 D73 -1.10559 -0.00074 0.00000 0.00531 0.00533 -1.10026 D74 -1.03899 0.00066 0.00000 0.00293 0.00292 -1.03607 D75 1.06976 0.00064 0.00000 0.00193 0.00191 1.07167 D76 3.13861 0.00054 0.00000 0.00265 0.00263 3.14123 D77 1.03826 0.00121 0.00000 0.00739 0.00739 1.04565 D78 -3.12843 0.00114 0.00000 0.00600 0.00601 -3.12242 D79 -1.01659 0.00117 0.00000 0.00475 0.00475 -1.01184 D80 -3.10584 -0.00093 0.00000 -0.00464 -0.00464 -3.11048 D81 -0.98934 -0.00101 0.00000 -0.00603 -0.00602 -0.99536 D82 1.12249 -0.00098 0.00000 -0.00728 -0.00728 1.11521 D83 -1.07271 -0.00021 0.00000 0.00482 0.00482 -1.06789 D84 1.04379 -0.00029 0.00000 0.00344 0.00344 1.04723 D85 -3.12756 -0.00026 0.00000 0.00219 0.00218 -3.12538 D86 -0.90350 -0.00182 0.00000 0.00365 0.00365 -0.89985 D87 1.16347 -0.00168 0.00000 0.00523 0.00524 1.16871 D88 -3.03863 -0.00067 0.00000 0.00962 0.00961 -3.02902 D89 -3.08836 0.00043 0.00000 0.01360 0.01360 -3.07476 D90 -1.02139 0.00057 0.00000 0.01519 0.01519 -1.00620 D91 1.05970 0.00158 0.00000 0.01958 0.01956 1.07926 D92 1.15980 0.00006 0.00000 0.00536 0.00536 1.16516 D93 -3.05642 0.00020 0.00000 0.00694 0.00695 -3.04946 D94 -0.97533 0.00121 0.00000 0.01133 0.01132 -0.96400 Item Value Threshold Converged? Maximum Force 0.246324 0.000450 NO RMS Force 0.018615 0.000300 NO Maximum Displacement 0.523505 0.001800 NO RMS Displacement 0.126156 0.001200 NO Predicted change in Energy=-2.961636D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087718 0.031425 -0.151142 2 6 0 0.345889 -0.068640 1.356824 3 6 0 1.837375 -0.077033 1.710163 4 1 0 1.996798 -0.148493 2.792706 5 1 0 2.348102 -0.927549 1.241065 6 1 0 2.331539 0.837377 1.358700 7 1 0 -0.146516 0.771047 1.868791 8 1 0 -0.125718 -0.982401 1.747179 9 6 0 -1.396605 0.000208 -0.535284 10 1 0 -1.845795 -0.941914 -0.179137 11 1 0 -1.931278 0.810134 -0.016914 12 6 0 -1.603966 0.104333 -2.045123 13 6 0 -2.940014 -0.024046 -2.555866 14 1 0 -2.992955 -0.028918 -3.644599 15 6 0 -3.955310 0.541248 -1.912275 16 1 0 -3.744133 1.589104 -1.640201 17 1 0 -4.879535 0.530884 -2.497168 18 1 0 -4.162734 -0.019161 -0.999795 19 1 0 -0.891776 -0.534977 -2.581148 20 1 0 0.541136 0.945159 -0.555282 21 1 0 0.598231 -0.804827 -0.654183 22 1 0 -1.181127 1.239792 -2.417844 23 8 0 -0.162503 2.195712 -2.826593 24 6 0 -0.417056 3.555117 -2.731927 25 6 0 -0.103166 4.122105 -1.323396 26 1 0 -0.243477 5.210833 -1.263666 27 1 0 -0.753079 3.653925 -0.572350 28 1 0 0.935182 3.897753 -1.051120 29 6 0 0.496256 4.275754 -3.761802 30 1 0 0.270587 3.914100 -4.772741 31 1 0 0.382248 5.369375 -3.751247 32 1 0 1.546622 4.036369 -3.549611 33 6 0 -1.890753 3.894400 -3.073483 34 1 0 -2.166746 3.447481 -4.037237 35 1 0 -2.555011 3.475654 -2.306375 36 1 0 -2.081803 4.975985 -3.113472 37 35 0 -3.829830 -2.232912 -2.138058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533175 0.000000 3 C 2.556858 1.532791 0.000000 4 H 3.513289 2.189437 1.096549 0.000000 5 H 2.822625 2.181738 1.097394 1.771421 0.000000 6 H 2.822041 2.182585 1.097210 1.772108 1.768919 7 H 2.163801 1.099840 2.163383 2.508579 3.082594 8 H 2.162643 1.099887 2.162128 2.508705 2.525657 9 C 1.533543 2.573149 3.937846 4.755293 4.247232 10 H 2.164866 2.815184 4.228855 4.922082 4.427861 11 H 2.168121 2.800873 4.239411 4.923689 4.786977 12 C 2.540526 3.924932 5.096852 6.036059 5.242390 13 C 3.866902 5.109627 6.405096 7.279754 6.572456 14 H 4.658157 6.013625 7.211649 8.145602 7.294117 15 C 4.439323 5.436845 6.859995 7.618411 7.199578 16 H 4.396219 5.334656 6.719686 7.458431 7.193786 17 H 5.516059 6.520563 7.949094 8.702200 8.266811 18 H 4.334641 5.087610 6.583960 7.234613 6.945330 19 H 2.680513 4.154144 5.106206 6.113227 5.025957 20 H 1.097190 2.173030 2.803097 3.811043 3.162123 21 H 1.101359 2.156338 2.766821 3.777275 2.582455 22 H 2.864970 4.276901 5.280703 6.259103 5.526341 23 O 3.450331 4.784007 5.454085 6.460217 5.709968 24 C 4.396777 5.516483 6.164993 7.075662 6.597352 25 C 4.259610 4.994754 5.531812 6.292071 6.171238 26 H 5.307887 5.923441 6.413668 7.084869 7.118265 27 H 3.742574 4.334389 5.083342 5.774410 5.822001 28 H 4.059143 4.677363 4.923165 5.681033 5.525757 29 C 5.587316 6.715407 7.119533 8.049047 7.452005 30 H 6.038856 7.310229 7.772517 8.759021 7.995217 31 H 6.445248 7.460946 7.849061 8.710739 8.272788 32 H 5.451382 6.508914 6.683550 7.611880 6.945029 33 C 5.232303 6.351052 7.249447 8.116046 7.735270 34 H 5.643915 6.911752 7.841415 8.770076 8.208849 35 H 4.846830 5.864833 6.931611 7.736540 7.484187 36 H 6.158806 7.164179 8.010019 8.819195 8.569583 37 Br 4.941887 5.859600 7.181493 7.912448 7.161655 6 7 8 9 10 6 H 0.000000 7 H 2.530880 0.000000 8 H 3.082308 1.757784 0.000000 9 C 4.264632 2.817178 2.791114 0.000000 10 H 4.793844 3.164773 2.582828 1.102817 0.000000 11 H 4.479360 2.596687 3.096006 1.100255 1.761617 12 C 5.254670 4.229348 4.212810 1.527565 2.152909 13 C 6.622322 5.292767 5.230191 2.542725 2.772839 14 H 7.357561 6.256166 6.180732 3.495285 3.762840 15 C 7.093056 5.371794 5.511705 2.955639 3.107023 16 H 6.817059 5.091668 5.583897 3.042420 3.484888 17 H 8.182986 6.443659 6.550061 4.032544 4.092186 18 H 6.962165 4.998321 4.977067 2.804927 2.625482 19 H 5.272146 4.697134 4.418309 2.174129 2.616373 20 H 2.623068 2.525730 3.075957 2.155962 3.065937 21 H 3.122961 3.066500 2.514394 2.154435 2.493537 22 H 5.173301 4.434566 4.837298 2.264294 3.195846 23 O 5.057865 4.906786 5.569664 3.404900 4.437025 24 C 5.627976 5.384314 6.382503 4.292101 5.364822 25 C 4.889874 4.628339 5.956923 4.391371 5.476347 26 H 5.712673 5.434463 6.887323 5.386173 6.449800 27 H 4.601822 3.825973 5.222003 3.710140 4.740293 28 H 4.137988 4.412736 5.724674 4.571014 5.649474 29 C 6.435079 6.663310 7.640937 5.680989 6.748685 30 H 7.162982 7.359531 8.163464 6.004508 7.011501 31 H 7.102838 7.280731 8.416400 6.506511 7.586601 32 H 5.911105 6.548902 7.486038 5.834325 6.903035 33 C 6.842323 6.101128 7.080771 4.674544 5.636417 34 H 7.494220 6.791596 7.566315 4.973980 5.852754 35 H 6.653695 5.527003 6.496694 4.069078 4.954093 36 H 7.523695 6.800719 7.934391 5.645786 6.609655 37 Br 7.721170 6.216543 5.511742 3.671007 3.072531 11 12 13 14 15 11 H 0.000000 12 C 2.172307 0.000000 13 C 2.856515 1.436093 0.000000 14 H 3.871855 2.122585 1.090030 0.000000 15 C 2.785929 2.395280 1.328381 2.062078 0.000000 16 H 2.555053 2.636061 2.021708 2.683258 1.103005 17 H 3.862883 3.334014 2.018202 2.277973 1.093801 18 H 2.575496 2.766813 1.978996 2.891966 1.090735 19 H 3.076554 1.096930 2.111153 2.408729 3.315252 20 H 2.533950 2.743734 4.130387 4.794007 4.714086 21 H 3.068000 2.758797 4.092089 4.737218 4.912174 22 H 2.551822 1.267667 2.170258 2.529283 2.905109 23 O 3.597595 2.657513 3.565836 3.691825 4.237761 24 C 4.147180 3.713268 4.382548 4.507053 4.719585 25 C 4.002255 4.349228 5.172742 5.565057 5.292290 26 H 4.875369 5.342092 6.028686 6.378359 6.000286 27 H 3.127908 3.936073 4.716406 5.293306 4.662450 28 H 4.338152 4.671760 5.715060 6.129856 5.993715 29 C 5.650454 4.975808 5.634760 5.542430 6.097846 30 H 6.091035 5.046600 5.543599 5.241260 6.116912 31 H 6.331219 5.880185 6.446344 6.367491 6.745891 32 H 5.914755 5.258383 6.132243 6.094533 6.720714 33 C 4.342460 3.937560 4.089389 4.115027 4.105415 34 H 4.813942 3.932159 3.852779 3.594737 4.020027 35 H 3.568708 3.512627 3.529643 3.776859 3.275194 36 H 5.192846 5.010258 5.103701 5.114817 4.961834 37 Br 4.166999 3.228904 2.417731 2.797787 2.786160 16 17 18 19 20 16 H 0.000000 17 H 1.772953 0.000000 18 H 1.780972 1.748852 0.000000 19 H 3.678728 4.128600 3.669593 0.000000 20 H 4.467129 5.772887 4.822230 2.889320 0.000000 21 H 5.055617 5.931833 4.837717 2.450742 1.753708 22 H 2.701064 3.766572 3.533526 1.805601 2.553847 23 O 3.821462 5.013040 4.923891 2.837031 2.686605 24 C 4.015783 5.395815 5.459473 4.120310 3.530977 25 C 4.446695 6.090018 5.808175 4.887971 3.331383 26 H 5.051069 6.701977 6.540875 5.930462 4.394702 27 H 3.788165 5.521408 5.029912 4.647731 3.002116 28 H 5.250987 6.872976 6.429120 5.032678 3.019758 29 C 5.449787 6.672517 6.912392 5.144289 4.623489 30 H 5.597892 6.568725 7.025668 5.093962 5.164762 31 H 5.981136 7.257415 7.567276 6.152531 5.460140 32 H 6.134088 7.395374 7.452894 5.270759 4.419569 33 C 3.286899 4.536320 4.977755 4.567245 4.577493 34 H 3.418698 4.270547 5.022711 4.427833 5.071316 35 H 2.327418 3.756526 4.062716 4.350519 4.365302 36 H 4.050288 5.288294 5.809422 5.663058 5.447174 37 Br 3.855257 2.978155 2.511406 3.422203 5.631222 21 22 23 24 25 21 H 0.000000 22 H 3.233741 0.000000 23 O 3.781708 1.455492 0.000000 24 C 4.935275 2.458289 1.386268 0.000000 25 C 5.021401 3.266122 2.444200 1.550472 0.000000 26 H 6.104761 4.240341 3.397095 2.219756 1.099356 27 H 4.659743 3.068731 2.748959 2.187796 1.098021 28 H 4.731316 3.662166 2.693355 2.184276 1.096647 29 C 5.956509 3.719799 2.373848 1.553737 2.515699 30 H 6.272013 3.847719 2.632093 2.183264 3.475765 31 H 6.910805 4.612545 3.350205 2.229223 2.772323 32 H 5.720151 4.067230 2.613786 2.180881 2.772217 33 C 5.842156 2.824956 2.435846 1.550341 2.511995 34 H 6.096906 2.909943 2.655103 2.185597 3.475401 35 H 5.567333 2.626607 2.762784 2.181344 2.719502 36 H 6.829968 3.905670 3.390565 2.221672 2.801515 37 Br 4.883548 4.376480 5.791035 6.745442 7.412013 26 27 28 29 30 26 H 0.000000 27 H 1.778083 0.000000 28 H 1.777243 1.771694 0.000000 29 C 2.768079 3.481396 2.771883 0.000000 30 H 3.776160 4.331151 3.780531 1.097140 0.000000 31 H 2.569967 3.786440 3.124436 1.099598 1.781500 32 H 3.131990 3.781399 2.575953 1.097997 1.771796 33 C 2.778840 2.758223 3.475035 2.513369 2.749410 34 H 3.808027 3.747868 4.329156 2.802406 2.588299 35 H 3.072667 2.507107 3.732999 3.473997 3.776136 36 H 2.618469 3.157634 3.810259 2.749008 3.068308 37 Br 8.308780 6.824418 7.840397 7.982123 7.844790 31 32 33 34 35 31 H 0.000000 32 H 1.781384 0.000000 33 C 2.793107 3.473096 0.000000 34 H 3.205127 3.791262 1.097602 0.000000 35 H 3.781709 4.322433 1.097744 1.774098 0.000000 36 H 2.575473 3.773402 1.099056 1.787983 1.768141 37 Br 8.839612 8.378699 6.494535 6.216074 5.851600 36 37 36 H 0.000000 37 Br 7.481659 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518261 2.233816 -0.278756 2 6 0 -0.574780 3.543830 0.515786 3 6 0 -1.437254 4.616769 -0.158298 4 1 0 -1.462974 5.543087 0.427955 5 1 0 -1.050337 4.863670 -1.155097 6 1 0 -2.471033 4.271111 -0.283564 7 1 0 -0.963252 3.343132 1.524972 8 1 0 0.445624 3.930618 0.653345 9 6 0 0.371877 1.156685 0.353065 10 1 0 1.401867 1.540666 0.441867 11 1 0 0.032323 0.949335 1.378867 12 6 0 0.395366 -0.128880 -0.471693 13 6 0 1.276458 -1.184149 -0.056423 14 1 0 1.301747 -2.028630 -0.745174 15 6 0 1.417544 -1.463493 1.234568 16 1 0 0.446575 -1.544209 1.751602 17 1 0 1.961379 -2.397303 1.403809 18 1 0 2.001454 -0.676585 1.713657 19 1 0 0.492555 0.095980 -1.540920 20 1 0 -1.528124 1.826875 -0.414408 21 1 0 -0.143087 2.449676 -1.291495 22 1 0 -0.776160 -0.613133 -0.469605 23 8 0 -2.150883 -0.734790 -0.931984 24 6 0 -3.103682 -1.318547 -0.111532 25 6 0 -3.734678 -0.307151 0.879874 26 1 0 -4.535081 -0.752480 1.487838 27 1 0 -2.968174 0.084755 1.561439 28 1 0 -4.157667 0.542753 0.330894 29 6 0 -4.231473 -1.873964 -1.024602 30 1 0 -3.815098 -2.617318 -1.715814 31 1 0 -5.051664 -2.343910 -0.462860 32 1 0 -4.649830 -1.056988 -1.627202 33 6 0 -2.519874 -2.499025 0.706511 34 1 0 -2.004492 -3.201612 0.039064 35 1 0 -1.784930 -2.121614 1.429324 36 1 0 -3.285686 -3.043901 1.276219 37 35 0 3.592105 -0.509171 -0.222567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5247514 0.2540867 0.1844857 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1136.6303498498 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999936 -0.009162 -0.000744 -0.006644 Ang= -1.30 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= 20703387. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 792 748. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-14 for 2474 2433. Error on total polarization charges = 0.01010 SCF Done: E(RB3LYP) = -3080.60940675 A.U. after 11 cycles NFock= 11 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 0.000884138 -0.000254273 0.000426630 2 6 -0.000089298 0.000066692 -0.000125844 3 6 -0.000038632 0.000046076 -0.000007727 4 1 -0.000047102 0.000042499 0.000029554 5 1 0.000020796 0.000010915 0.000061579 6 1 -0.000009344 0.000042681 0.000051881 7 1 -0.000044295 -0.000003473 0.000022540 8 1 -0.000159674 0.000119511 0.000112022 9 6 0.000711904 -0.000923534 -0.000084321 10 1 -0.000421715 0.000440569 -0.000023852 11 1 0.000869677 0.000218801 0.000299249 12 6 0.002898330 -0.004528105 -0.001718214 13 6 0.118698904 -0.051435366 -0.069835920 14 1 0.001759486 -0.007291785 -0.000984216 15 6 -0.122754452 0.068661087 0.071374966 16 1 -0.000093983 0.001616688 -0.000225708 17 1 -0.003385328 0.001997714 0.002569775 18 1 -0.003393210 0.011503625 0.007341171 19 1 0.000008323 0.000779473 -0.001249851 20 1 -0.001170116 0.000237651 -0.000630243 21 1 -0.000029165 -0.000121618 0.000147791 22 1 0.006268522 -0.002240139 0.000161494 23 8 -0.003734470 -0.000824909 0.003526354 24 6 0.000317411 0.002130352 -0.004741145 25 6 0.000034574 -0.001506097 0.000592003 26 1 -0.000322434 -0.000059015 0.000192690 27 1 -0.000037524 -0.000059975 0.000114305 28 1 0.000508629 -0.000106390 -0.000275362 29 6 0.000503661 -0.000184209 0.000771500 30 1 -0.000030013 0.000181757 0.000071737 31 1 -0.000095939 -0.000107031 0.000088427 32 1 -0.000411069 0.000437862 -0.000212460 33 6 -0.000518995 -0.000654172 0.001971887 34 1 0.000307348 0.001075452 0.000061853 35 1 -0.000757864 -0.000602822 -0.000308804 36 1 0.000201814 -0.000094707 -0.001065898 37 35 0.003551107 -0.018611786 -0.008499842 ------------------------------------------------------------------- Cartesian Forces: Max 0.122754452 RMS 0.020653979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145458477 RMS 0.010987996 Search for a saddle point. Step number 4 out of a maximum of 212 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 --- -0.03111 0.00186 0.00220 0.00244 0.00264 Eigenvalues --- 0.00329 0.00355 0.00369 0.00488 0.00653 Eigenvalues --- 0.00911 0.01882 0.02328 0.02533 0.02877 Eigenvalues --- 0.03054 0.03202 0.03529 0.03727 0.03962 Eigenvalues --- 0.03979 0.04033 0.04133 0.04252 0.04520 Eigenvalues --- 0.04549 0.04577 0.04619 0.04712 0.04716 Eigenvalues --- 0.04722 0.04860 0.04905 0.05513 0.05847 Eigenvalues --- 0.05923 0.06218 0.06387 0.07000 0.07087 Eigenvalues --- 0.07388 0.07425 0.07572 0.08381 0.09574 Eigenvalues --- 0.09882 0.10597 0.11009 0.11428 0.11832 Eigenvalues --- 0.11974 0.12186 0.12303 0.12334 0.12493 Eigenvalues --- 0.13252 0.13539 0.13611 0.13902 0.14333 Eigenvalues --- 0.14579 0.15452 0.15913 0.16134 0.16568 Eigenvalues --- 0.17304 0.17727 0.18158 0.20007 0.20330 Eigenvalues --- 0.22703 0.24213 0.24351 0.25611 0.27846 Eigenvalues --- 0.28438 0.29424 0.31170 0.31940 0.32266 Eigenvalues --- 0.32415 0.32637 0.32698 0.32735 0.32928 Eigenvalues --- 0.33016 0.33095 0.33154 0.33261 0.33303 Eigenvalues --- 0.33334 0.33342 0.33381 0.33515 0.33709 Eigenvalues --- 0.33814 0.33881 0.33982 0.34107 0.34273 Eigenvalues --- 0.34478 0.38551 0.44812 0.78114 1.74372 Eigenvectors required to have negative eigenvalues: R24 R19 R16 R23 A36 1 -0.56325 0.49353 0.32608 -0.20847 -0.18529 D62 D44 D61 D63 A43 1 -0.15195 -0.13015 -0.12705 -0.12345 0.11527 RFO step: Lambda0=2.893545892D-07 Lambda=-3.28362472D-02. 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)= 0.06342423 RMS(Int)= 0.00266120 Iteration 2 RMS(Cart)= 0.00287576 RMS(Int)= 0.00022506 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00022503 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89728 0.00009 0.00000 0.00007 0.00007 2.89735 R2 2.89798 -0.00061 0.00000 -0.00186 -0.00186 2.89612 R3 2.07339 -0.00005 0.00000 -0.00038 -0.00038 2.07301 R4 2.08127 0.00001 0.00000 0.00007 0.00007 2.08134 R5 2.89656 -0.00005 0.00000 -0.00037 -0.00037 2.89619 R6 2.07840 0.00003 0.00000 0.00024 0.00024 2.07864 R7 2.07848 -0.00000 0.00000 0.00000 0.00000 2.07849 R8 2.07218 0.00002 0.00000 0.00011 0.00011 2.07229 R9 2.07377 -0.00003 0.00000 -0.00006 -0.00006 2.07372 R10 2.07343 0.00003 0.00000 0.00011 0.00011 2.07354 R11 2.08402 -0.00021 0.00000 -0.00021 -0.00021 2.08381 R12 2.07918 -0.00012 0.00000 0.00013 0.00013 2.07932 R13 2.88668 0.00040 0.00000 0.00052 0.00052 2.88720 R14 2.71382 0.00402 0.00000 -0.01134 -0.01134 2.70248 R15 2.07290 0.00016 0.00000 0.00000 0.00000 2.07290 R16 2.39554 -0.00192 0.00000 0.03898 0.03898 2.43452 R17 2.05986 0.00092 0.00000 -0.00197 -0.00197 2.05789 R18 2.51028 0.14546 0.00000 0.11109 0.11109 2.62137 R19 4.56885 -0.00237 0.00000 0.03100 0.03018 4.59903 R20 2.08438 0.00146 0.00000 -0.00313 -0.00313 2.08125 R21 2.06698 0.00146 0.00000 0.00122 0.00122 2.06821 R22 2.06119 0.00444 0.00000 -0.00181 -0.00174 2.05945 R23 4.74587 0.02955 0.00000 0.24009 0.24082 4.98669 R24 2.75048 -0.00331 0.00000 -0.08633 -0.08634 2.66415 R25 2.61967 0.00026 0.00000 0.00882 0.00882 2.62848 R26 2.92997 -0.00007 0.00000 -0.00106 -0.00106 2.92891 R27 2.93614 -0.00034 0.00000 -0.00558 -0.00558 2.93056 R28 2.92972 0.00054 0.00000 -0.00198 -0.00198 2.92774 R29 2.07748 -0.00001 0.00000 0.00026 0.00026 2.07774 R30 2.07496 0.00012 0.00000 -0.00008 -0.00008 2.07488 R31 2.07236 0.00043 0.00000 0.00116 0.00116 2.07352 R32 2.07329 -0.00010 0.00000 -0.00038 -0.00038 2.07292 R33 2.07794 -0.00010 0.00000 -0.00110 -0.00110 2.07684 R34 2.07491 -0.00054 0.00000 -0.00219 -0.00219 2.07272 R35 2.07417 -0.00056 0.00000 -0.00259 -0.00259 2.07157 R36 2.07443 0.00047 0.00000 0.00064 0.00064 2.07507 R37 2.07692 -0.00009 0.00000 -0.00086 -0.00086 2.07606 A1 1.99109 -0.00059 0.00000 -0.00527 -0.00529 1.98580 A2 1.92522 0.00075 0.00000 0.00545 0.00538 1.93060 A3 1.89824 0.00025 0.00000 0.00392 0.00392 1.90216 A4 1.90147 -0.00092 0.00000 -0.01216 -0.01216 1.88931 A5 1.89524 0.00048 0.00000 0.00591 0.00593 1.90118 A6 1.84683 0.00008 0.00000 0.00289 0.00288 1.84971 A7 1.97245 0.00044 0.00000 0.00401 0.00401 1.97646 A8 1.90988 -0.00017 0.00000 -0.00208 -0.00208 1.90780 A9 1.90825 -0.00008 0.00000 0.00008 0.00007 1.90832 A10 1.90977 -0.00020 0.00000 -0.00237 -0.00236 1.90740 A11 1.90801 -0.00002 0.00000 0.00064 0.00063 1.90865 A12 1.85157 -0.00000 0.00000 -0.00056 -0.00056 1.85101 A13 1.94916 -0.00008 0.00000 -0.00059 -0.00059 1.94857 A14 1.93752 0.00011 0.00000 0.00117 0.00117 1.93869 A15 1.93889 -0.00001 0.00000 -0.00026 -0.00026 1.93863 A16 1.87951 -0.00000 0.00000 -0.00005 -0.00005 1.87946 A17 1.88080 -0.00001 0.00000 -0.00021 -0.00021 1.88060 A18 1.87483 -0.00000 0.00000 -0.00007 -0.00007 1.87476 A19 1.90788 0.00046 0.00000 0.00714 0.00711 1.91498 A20 1.91490 -0.00101 0.00000 -0.01209 -0.01207 1.90283 A21 1.95799 0.00043 0.00000 0.00683 0.00680 1.96479 A22 1.85332 0.00006 0.00000 0.00053 0.00056 1.85387 A23 1.89878 0.00006 0.00000 0.00187 0.00180 1.90058 A24 1.92786 -0.00001 0.00000 -0.00435 -0.00435 1.92351 A25 2.06203 0.00168 0.00000 0.00622 0.00614 2.06817 A26 1.93385 0.00014 0.00000 0.01063 0.01064 1.94449 A27 1.88219 -0.00090 0.00000 -0.01741 -0.01749 1.86470 A28 1.95858 -0.00087 0.00000 -0.00800 -0.00800 1.95058 A29 1.86066 -0.00062 0.00000 0.02231 0.02238 1.88304 A30 1.73330 0.00025 0.00000 -0.01821 -0.01813 1.71518 A31 1.98320 -0.00709 0.00000 -0.00302 -0.00398 1.97921 A32 2.09522 0.00621 0.00000 0.01873 0.01920 2.11442 A33 1.94187 0.00507 0.00000 -0.02162 -0.02265 1.91921 A34 2.03610 0.00500 0.00000 0.00275 0.00269 2.03879 A35 1.72202 0.00208 0.00000 -0.05019 -0.05018 1.67184 A36 1.59457 -0.01302 0.00000 0.04015 0.04002 1.63458 A37 1.95784 0.00648 0.00000 -0.00667 -0.00710 1.95073 A38 1.96352 0.00511 0.00000 0.00399 0.00435 1.96787 A39 1.90924 -0.01805 0.00000 0.00302 0.00322 1.91246 A40 1.87830 -0.00352 0.00000 0.00204 0.00207 1.88037 A41 1.89458 0.00696 0.00000 0.00135 0.00167 1.89625 A42 1.85646 0.00327 0.00000 -0.00366 -0.00412 1.85233 A43 1.61934 0.00689 0.00000 -0.02707 -0.02657 1.59277 A44 2.09019 -0.00262 0.00000 0.00698 0.00698 2.09717 A45 1.96434 -0.00191 0.00000 -0.01838 -0.01836 1.94598 A46 1.87719 0.00146 0.00000 0.00616 0.00615 1.88333 A47 1.95423 0.00007 0.00000 0.00817 0.00816 1.96239 A48 1.88972 0.00013 0.00000 0.00364 0.00365 1.89337 A49 1.88867 0.00089 0.00000 0.00328 0.00329 1.89197 A50 1.88728 -0.00063 0.00000 -0.00249 -0.00252 1.88476 A51 1.96673 0.00020 0.00000 0.00206 0.00206 1.96879 A52 1.92371 0.00008 0.00000 -0.00055 -0.00055 1.92315 A53 1.92029 -0.00054 0.00000 -0.00414 -0.00414 1.91615 A54 1.88552 -0.00016 0.00000 -0.00112 -0.00112 1.88441 A55 1.88595 0.00021 0.00000 0.00126 0.00126 1.88720 A56 1.87903 0.00022 0.00000 0.00264 0.00263 1.88166 A57 1.91449 0.00007 0.00000 0.00255 0.00254 1.91703 A58 1.97575 -0.00034 0.00000 -0.00649 -0.00648 1.96927 A59 1.91039 0.00050 0.00000 0.00508 0.00508 1.91547 A60 1.89163 0.00000 0.00000 -0.00053 -0.00053 1.89110 A61 1.87860 -0.00009 0.00000 0.00009 0.00007 1.87867 A62 1.89037 -0.00014 0.00000 -0.00050 -0.00049 1.88988 A63 1.92128 -0.00020 0.00000 0.00027 0.00024 1.92153 A64 1.91534 0.00105 0.00000 0.01030 0.01029 1.92563 A65 1.96993 -0.00011 0.00000 -0.00603 -0.00604 1.96388 A66 1.88190 -0.00028 0.00000 0.00046 0.00043 1.88233 A67 1.90186 -0.00062 0.00000 -0.00783 -0.00786 1.89400 A68 1.87092 0.00016 0.00000 0.00308 0.00308 1.87400 A69 0.82546 0.02159 0.00000 -0.00458 -0.00533 0.82013 A70 2.85921 0.00449 0.00000 0.00664 0.00664 2.86585 A71 2.79886 0.00749 0.00000 0.02813 0.02816 2.82702 D1 3.11181 0.00062 0.00000 0.00925 0.00926 3.12108 D2 -1.03856 0.00054 0.00000 0.00745 0.00746 -1.03110 D3 0.98243 0.00040 0.00000 0.00566 0.00567 0.98810 D4 -1.02468 -0.00044 0.00000 -0.00641 -0.00643 -1.03111 D5 1.10812 -0.00051 0.00000 -0.00821 -0.00823 1.09989 D6 3.12912 -0.00066 0.00000 -0.01001 -0.01002 3.11909 D7 0.99349 0.00021 0.00000 0.00233 0.00234 0.99583 D8 3.12630 0.00014 0.00000 0.00053 0.00054 3.12683 D9 -1.13589 -0.00001 0.00000 -0.00127 -0.00126 -1.13715 D10 -1.03515 -0.00008 0.00000 -0.00363 -0.00358 -1.03873 D11 0.99056 -0.00031 0.00000 -0.00575 -0.00574 0.98482 D12 3.14026 -0.00075 0.00000 -0.01532 -0.01531 3.12495 D13 3.08848 0.00006 0.00000 0.00233 0.00232 3.09080 D14 -1.16899 -0.00017 0.00000 0.00020 0.00017 -1.16882 D15 0.98071 -0.00062 0.00000 -0.00936 -0.00941 0.97130 D16 1.08483 0.00019 0.00000 0.00220 0.00223 1.08706 D17 3.11054 -0.00004 0.00000 0.00007 0.00007 3.11062 D18 -1.02294 -0.00048 0.00000 -0.00949 -0.00950 -1.03244 D19 3.14096 -0.00012 0.00000 -0.00230 -0.00230 3.13866 D20 -1.04444 -0.00010 0.00000 -0.00196 -0.00197 -1.04640 D21 1.04059 -0.00004 0.00000 -0.00145 -0.00146 1.03913 D22 1.00809 -0.00006 0.00000 -0.00066 -0.00066 1.00743 D23 3.10588 -0.00004 0.00000 -0.00032 -0.00032 3.10556 D24 -1.09228 0.00002 0.00000 0.00019 0.00019 -1.09209 D25 -1.01271 0.00007 0.00000 0.00098 0.00098 -1.01172 D26 1.08508 0.00008 0.00000 0.00132 0.00132 1.08640 D27 -3.11308 0.00014 0.00000 0.00183 0.00183 -3.11125 D28 3.05289 0.00095 0.00000 0.00313 0.00320 3.05609 D29 0.75864 0.00046 0.00000 -0.00213 -0.00214 0.75649 D30 -1.12114 0.00056 0.00000 0.02292 0.02289 -1.09826 D31 0.93987 0.00005 0.00000 -0.01151 -0.01146 0.92841 D32 -1.35438 -0.00044 0.00000 -0.01678 -0.01680 -1.37118 D33 3.04902 -0.00034 0.00000 0.00827 0.00823 3.05725 D34 -1.08790 -0.00005 0.00000 -0.01079 -0.01073 -1.09864 D35 2.90103 -0.00054 0.00000 -0.01606 -0.01608 2.88495 D36 1.02125 -0.00045 0.00000 0.00899 0.00895 1.03020 D37 -3.05000 0.00196 0.00000 0.02552 0.02540 -3.02460 D38 0.70297 -0.00616 0.00000 -0.00468 -0.00489 0.69808 D39 -1.12519 0.00353 0.00000 -0.05138 -0.05093 -1.17612 D40 -0.76691 0.00293 0.00000 0.03936 0.03920 -0.72771 D41 2.98606 -0.00518 0.00000 0.00916 0.00891 2.99498 D42 1.15790 0.00451 0.00000 -0.03754 -0.03713 1.12077 D43 1.11300 0.00251 0.00000 0.02624 0.02603 1.13903 D44 -1.41722 -0.00560 0.00000 -0.00396 -0.00426 -1.42147 D45 3.03780 0.00409 0.00000 -0.05065 -0.05029 2.98751 D46 -1.36072 0.00111 0.00000 -0.06892 -0.06899 -1.42971 D47 0.99270 -0.00123 0.00000 -0.07476 -0.07469 0.91801 D48 2.98481 -0.00033 0.00000 -0.07940 -0.07940 2.90541 D49 0.83203 0.00022 0.00000 0.00294 0.00270 0.83473 D50 2.95277 0.00412 0.00000 0.00363 0.00334 2.95611 D51 -1.27128 -0.00048 0.00000 0.00351 0.00302 -1.26826 D52 -1.68044 -0.00413 0.00000 -0.02644 -0.02662 -1.70705 D53 0.44030 -0.00022 0.00000 -0.02576 -0.02597 0.41433 D54 2.49944 -0.00482 0.00000 -0.02588 -0.02630 2.47314 D55 2.85040 -0.00034 0.00000 0.00903 0.00887 2.85927 D56 -1.31205 0.00356 0.00000 0.00971 0.00952 -1.30253 D57 0.74709 -0.00104 0.00000 0.00960 0.00919 0.75628 D58 1.76068 0.00975 0.00000 0.04949 0.04846 1.80914 D59 -2.43464 0.00477 0.00000 0.01064 0.01113 -2.42352 D60 -0.38852 0.00768 0.00000 0.01553 0.01471 -0.37381 D61 -0.71385 0.00625 0.00000 0.03093 0.03005 -0.68380 D62 -2.85533 0.00514 0.00000 0.03640 0.03572 -2.81960 D63 1.41111 0.00418 0.00000 0.03525 0.03462 1.44573 D64 0.47999 0.01961 0.00000 0.00256 0.00248 0.48247 D65 1.49138 -0.00043 0.00000 -0.02587 -0.02588 1.46550 D66 -2.71186 -0.00044 0.00000 -0.02828 -0.02831 -2.74017 D67 -0.64086 -0.00024 0.00000 -0.02270 -0.02266 -0.66352 D68 3.07824 0.00057 0.00000 0.00510 0.00510 3.08334 D69 -1.09720 0.00056 0.00000 0.00468 0.00468 -1.09252 D70 0.97236 0.00055 0.00000 0.00502 0.00502 0.97738 D71 1.00562 -0.00018 0.00000 0.00619 0.00619 1.01181 D72 3.11336 -0.00019 0.00000 0.00577 0.00577 3.11913 D73 -1.10026 -0.00020 0.00000 0.00611 0.00612 -1.09414 D74 -1.03607 0.00001 0.00000 0.00542 0.00542 -1.03065 D75 1.07167 -0.00000 0.00000 0.00500 0.00500 1.07667 D76 3.14123 -0.00001 0.00000 0.00534 0.00535 -3.13660 D77 1.04565 0.00076 0.00000 0.01337 0.01338 1.05903 D78 -3.12242 0.00058 0.00000 0.01012 0.01012 -3.11229 D79 -1.01184 0.00054 0.00000 0.00876 0.00875 -1.00309 D80 -3.11048 -0.00060 0.00000 -0.00299 -0.00299 -3.11347 D81 -0.99536 -0.00077 0.00000 -0.00624 -0.00624 -1.00161 D82 1.11521 -0.00082 0.00000 -0.00761 -0.00762 1.10759 D83 -1.06789 0.00019 0.00000 0.00149 0.00150 -1.06639 D84 1.04723 0.00002 0.00000 -0.00176 -0.00175 1.04547 D85 -3.12538 -0.00003 0.00000 -0.00312 -0.00313 -3.12851 D86 -0.89985 -0.00159 0.00000 -0.01212 -0.01212 -0.91197 D87 1.16871 -0.00142 0.00000 -0.00510 -0.00509 1.16362 D88 -3.02902 -0.00057 0.00000 0.00195 0.00194 -3.02708 D89 -3.07476 0.00015 0.00000 0.00339 0.00340 -3.07136 D90 -1.00620 0.00032 0.00000 0.01042 0.01043 -0.99577 D91 1.07926 0.00117 0.00000 0.01747 0.01746 1.09672 D92 1.16516 -0.00015 0.00000 -0.00132 -0.00132 1.16384 D93 -3.04946 0.00002 0.00000 0.00570 0.00571 -3.04375 D94 -0.96400 0.00087 0.00000 0.01275 0.01274 -0.95126 Item Value Threshold Converged? Maximum Force 0.145458 0.000450 NO RMS Force 0.010988 0.000300 NO Maximum Displacement 0.263648 0.001800 NO RMS Displacement 0.064503 0.001200 NO Predicted change in Energy=-1.741623D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111216 0.016924 -0.172226 2 6 0 0.381392 -0.065945 1.334716 3 6 0 1.874120 -0.076456 1.681856 4 1 0 2.037171 -0.133200 2.764790 5 1 0 2.379964 -0.935455 1.223110 6 1 0 2.370728 0.830982 1.315886 7 1 0 -0.102743 0.783730 1.838297 8 1 0 -0.093700 -0.971051 1.740705 9 6 0 -1.377705 -0.000484 -0.534929 10 1 0 -1.839789 -0.931089 -0.165593 11 1 0 -1.884313 0.823443 -0.010324 12 6 0 -1.615947 0.106656 -2.040271 13 6 0 -2.955451 -0.004375 -2.528704 14 1 0 -3.018596 -0.032347 -3.615500 15 6 0 -4.015830 0.584065 -1.855229 16 1 0 -3.798831 1.629690 -1.585881 17 1 0 -4.943423 0.574979 -2.436007 18 1 0 -4.224231 0.025314 -0.943057 19 1 0 -0.924037 -0.533093 -2.601735 20 1 0 0.557223 0.925528 -0.595196 21 1 0 0.610796 -0.827424 -0.672793 22 1 0 -1.153082 1.250369 -2.410911 23 8 0 -0.161676 2.180684 -2.783975 24 6 0 -0.426791 3.544938 -2.727233 25 6 0 -0.199955 4.108776 -1.301448 26 1 0 -0.346903 5.196952 -1.245163 27 1 0 -0.892596 3.636324 -0.592505 28 1 0 0.822347 3.884806 -0.971729 29 6 0 0.546507 4.260668 -3.699525 30 1 0 0.384637 3.898206 -4.722120 31 1 0 0.425769 5.353030 -3.696420 32 1 0 1.582574 4.028234 -3.424594 33 6 0 -1.874223 3.884648 -3.162953 34 1 0 -2.088456 3.436293 -4.140092 35 1 0 -2.595186 3.478697 -2.441011 36 1 0 -2.050618 4.966956 -3.229443 37 35 0 -3.783562 -2.265571 -2.176402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533211 0.000000 3 C 2.560112 1.532598 0.000000 4 H 3.515381 2.188891 1.096610 0.000000 5 H 2.828641 2.182383 1.097363 1.771411 0.000000 6 H 2.825343 2.182267 1.097268 1.772069 1.768896 7 H 2.162399 1.099967 2.161570 2.505671 3.081864 8 H 2.162727 1.099889 2.162425 2.508258 2.527486 9 C 1.532561 2.567933 3.936277 4.750489 4.252641 10 H 2.169145 2.816566 4.235161 4.924895 4.442390 11 H 2.158430 2.780928 4.218899 4.898414 4.774845 12 C 2.545729 3.925518 5.105715 6.040813 5.263360 13 C 3.867543 5.105323 6.407711 7.277634 6.588601 14 H 4.653416 6.005471 7.211282 8.141195 7.305628 15 C 4.492956 5.471180 6.902084 7.648390 7.258877 16 H 4.459585 5.373949 6.765458 7.489663 7.255888 17 H 5.566462 6.556126 7.991249 8.733757 8.324815 18 H 4.403447 5.138904 6.640061 7.278627 7.016463 19 H 2.697551 4.173490 5.136862 6.142334 5.070282 20 H 1.096990 2.176808 2.814809 3.821081 3.176772 21 H 1.101396 2.159299 2.775665 3.785958 2.595395 22 H 2.851587 4.256409 5.260719 6.235372 5.519634 23 O 3.402582 4.722910 5.402110 6.401390 5.676882 24 C 4.389123 5.494640 6.152134 7.054228 6.599774 25 C 4.256199 4.971481 5.542388 6.287559 6.202713 26 H 5.309780 5.906291 6.427225 7.083365 7.150846 27 H 3.779462 4.363946 5.158699 5.836462 5.908238 28 H 4.013156 4.595929 4.882554 5.619764 5.520725 29 C 5.535403 6.640062 7.037931 7.957106 7.388749 30 H 5.986706 7.238768 7.682929 8.662386 7.917788 31 H 6.402571 7.394564 7.778360 8.628011 8.219836 32 H 5.369675 6.391883 6.558148 7.472126 6.846547 33 C 5.276903 6.397188 7.294697 8.159673 7.782613 34 H 5.681074 6.952650 7.869974 8.799971 8.236680 35 H 4.945288 5.973326 7.043568 7.848880 7.593593 36 H 6.206684 7.216392 8.059803 8.868622 8.619382 37 Br 4.939210 5.874789 7.189419 7.927378 7.163445 6 7 8 9 10 6 H 0.000000 7 H 2.528478 0.000000 8 H 3.082401 1.757516 0.000000 9 C 4.262347 2.805837 2.787325 0.000000 10 H 4.798763 3.158086 2.585419 1.102704 0.000000 11 H 4.456934 2.567677 3.081007 1.100326 1.761952 12 C 5.261370 4.217997 4.215977 1.527839 2.154399 13 C 6.621697 5.275390 5.229907 2.542525 2.772687 14 H 7.355862 6.237954 6.174553 3.490480 3.754887 15 C 7.134778 5.384630 5.543665 3.007422 3.144155 16 H 6.864521 5.108983 5.617653 3.102228 3.523159 17 H 8.224295 6.461070 6.584446 4.081616 4.129838 18 H 7.017507 5.029690 5.025595 2.875751 2.684161 19 H 5.297540 4.703449 4.442752 2.182011 2.632829 20 H 2.636280 2.525380 3.078496 2.145944 3.062229 21 H 3.130897 3.067659 2.518316 2.158003 2.504669 22 H 5.146080 4.401901 4.826273 2.265920 3.204961 23 O 5.004361 4.829115 5.514597 3.360719 4.399446 24 C 5.615913 5.345403 6.361413 4.275564 5.347278 25 C 4.919633 4.574208 5.922046 4.342886 5.420282 26 H 5.745101 5.389236 6.857388 5.346057 6.398989 27 H 4.707566 3.830138 5.225898 3.669471 4.684089 28 H 4.117828 4.285872 5.637001 4.486257 5.561444 29 C 6.343886 6.571004 7.574751 5.645766 6.718439 30 H 7.057616 7.278500 8.105959 5.986501 7.002292 31 H 7.025311 7.196590 8.356205 6.473612 7.555768 32 H 5.771981 6.408207 7.381264 5.774425 6.850441 33 C 6.885092 6.145432 7.126986 4.716703 5.672449 34 H 7.512634 6.835223 7.614953 5.031282 5.910372 35 H 6.766460 5.638049 6.598821 4.149711 5.019398 36 H 7.570640 6.853873 7.986978 5.691105 6.649704 37 Br 7.723989 6.242153 5.534852 3.689607 3.098782 11 12 13 14 15 11 H 0.000000 12 C 2.169445 0.000000 13 C 2.859171 1.430093 0.000000 14 H 3.875083 2.113786 1.088988 0.000000 15 C 2.829194 2.453894 1.387168 2.114945 0.000000 16 H 2.607258 2.700202 2.066489 2.736876 1.101349 17 H 3.912011 3.383494 2.072746 2.337735 1.094447 18 H 2.642389 2.830838 2.031000 2.932377 1.089813 19 H 3.078593 1.096932 2.100361 2.380261 3.371127 20 H 2.512687 2.735226 4.116072 4.777682 4.755743 21 H 3.064278 2.775047 4.103649 4.739637 4.979571 22 H 2.545542 1.288293 2.199270 2.564476 2.991332 23 O 3.535919 2.639999 3.555957 3.708225 4.273905 24 C 4.112481 3.702404 4.362472 4.505934 4.733747 25 C 3.911199 4.309044 5.100679 5.518013 5.224094 26 H 4.797503 5.306014 5.958675 6.332615 5.925532 27 H 3.038871 3.883017 4.610741 5.207449 4.545915 28 H 4.197886 4.621848 5.641069 6.089865 5.923126 29 C 5.597643 4.968415 5.641376 5.580949 6.142781 30 H 6.066574 5.056728 5.585463 5.315623 6.210209 31 H 6.280202 5.868209 6.441894 6.393159 6.772061 32 H 5.826425 5.246491 6.136630 6.139669 6.757761 33 C 4.394331 3.949728 4.086053 4.105757 4.146139 34 H 4.891180 3.964719 3.896980 3.629301 4.131655 35 H 3.669326 3.534142 3.502752 3.726409 3.277234 36 H 5.249675 5.022508 5.101362 5.106766 4.996024 37 Br 4.223867 3.216294 2.433700 2.764682 2.877069 16 17 18 19 20 16 H 0.000000 17 H 1.773477 0.000000 18 H 1.779947 1.745929 0.000000 19 H 3.738186 4.172619 3.735547 0.000000 20 H 4.522445 5.811073 4.877878 2.889275 0.000000 21 H 5.129908 5.993747 4.917082 2.482571 1.755486 22 H 2.797239 3.850125 3.617639 1.808207 2.515450 23 O 3.868840 5.056132 4.953681 2.824712 2.623546 24 C 4.042464 5.413449 5.476458 4.110152 3.517837 25 C 4.379347 6.022909 5.744380 4.874628 3.347415 26 H 4.975666 6.626367 6.470764 5.916654 4.414178 27 H 3.668730 5.401808 4.925654 4.628395 3.074151 28 H 5.178612 6.807581 6.353302 5.022411 2.994895 29 C 5.501954 6.732021 6.949553 5.133010 4.556330 30 H 5.699436 6.682692 7.107902 5.083805 5.089018 31 H 6.013724 7.297029 7.588680 6.137325 5.407185 32 H 6.171986 7.449222 7.476656 5.269337 4.322457 33 C 3.357991 4.571908 5.034375 4.553489 4.611042 34 H 3.565557 4.386554 5.139781 4.413439 5.086242 35 H 2.366185 3.734410 4.101647 4.348912 4.456837 36 H 4.110339 5.318583 5.862762 5.649225 5.483907 37 Br 3.939798 3.079188 2.638842 3.370352 5.614779 21 22 23 24 25 21 H 0.000000 22 H 3.232576 0.000000 23 O 3.755332 1.409805 0.000000 24 C 4.941140 2.427469 1.390933 0.000000 25 C 5.041686 3.210896 2.432466 1.549913 0.000000 26 H 6.126819 4.193377 3.391184 2.220825 1.099495 27 H 4.710805 3.011185 2.730508 2.186867 1.097981 28 H 4.726439 3.593581 2.675176 2.181204 1.097260 29 C 5.920636 3.689313 2.380354 1.550784 2.516158 30 H 6.227341 3.836314 2.646647 2.182381 3.476648 31 H 6.882918 4.580080 3.352823 2.221571 2.770485 32 H 5.665173 4.028387 2.620351 2.181155 2.773382 33 C 5.880463 2.832850 2.445391 1.549295 2.513684 34 H 6.122696 2.939941 2.669848 2.183828 3.475136 35 H 5.652221 2.654433 2.779287 2.188207 2.726305 36 H 6.869820 3.910062 3.395564 2.216114 2.806882 37 Br 4.862046 4.397301 5.766836 6.733005 7.364787 26 27 28 29 30 26 H 0.000000 27 H 1.777443 0.000000 28 H 1.778663 1.773861 0.000000 29 C 2.774654 3.480574 2.767352 0.000000 30 H 3.783005 4.330546 3.775871 1.096941 0.000000 31 H 2.574887 3.784105 3.120400 1.099018 1.780524 32 H 3.136671 3.781639 2.571977 1.096836 1.770744 33 C 2.780786 2.762691 3.474616 2.507835 2.744747 34 H 3.809664 3.749062 4.325791 2.795840 2.582307 35 H 3.072008 2.518062 3.742092 3.473553 3.776081 36 H 2.625435 3.172545 3.810807 2.732192 3.049717 37 Br 8.268439 6.760088 7.777710 7.978797 7.864268 31 32 33 34 35 31 H 0.000000 32 H 1.779654 0.000000 33 C 2.780413 3.469658 0.000000 34 H 3.192499 3.786660 1.096229 0.000000 35 H 3.770325 4.327021 1.098082 1.773541 0.000000 36 H 2.549434 3.757575 1.098602 1.781472 1.770055 37 Br 8.835837 8.364532 6.514910 6.264242 5.871871 36 37 36 H 0.000000 37 Br 7.511421 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528866 2.232196 -0.280613 2 6 0 -0.618388 3.533348 0.525442 3 6 0 -1.479582 4.605687 -0.150791 4 1 0 -1.528070 5.522771 0.448507 5 1 0 -1.076455 4.872205 -1.136013 6 1 0 -2.506552 4.249840 -0.301460 7 1 0 -1.026571 3.315623 1.523395 8 1 0 0.394164 3.929766 0.690808 9 6 0 0.352790 1.161180 0.370808 10 1 0 1.378471 1.547264 0.492772 11 1 0 -0.021364 0.956931 1.385208 12 6 0 0.403980 -0.130890 -0.442966 13 6 0 1.274602 -1.178120 -0.006513 14 1 0 1.333715 -2.010967 -0.705632 15 6 0 1.414578 -1.480357 1.340073 16 1 0 0.438489 -1.568377 1.842539 17 1 0 1.962282 -2.412553 1.509913 18 1 0 1.990444 -0.696861 1.832216 19 1 0 0.520464 0.074846 -1.514117 20 1 0 -1.527319 1.805995 -0.438191 21 1 0 -0.134012 2.458474 -1.283590 22 1 0 -0.795341 -0.600337 -0.473733 23 8 0 -2.129243 -0.701965 -0.918622 24 6 0 -3.083405 -1.333672 -0.127916 25 6 0 -3.673256 -0.367793 0.931038 26 1 0 -4.471921 -0.828455 1.530049 27 1 0 -2.885415 -0.031867 1.618078 28 1 0 -4.086851 0.519351 0.435161 29 6 0 -4.232598 -1.808048 -1.054875 30 1 0 -3.844102 -2.516641 -1.796661 31 1 0 -5.049959 -2.295729 -0.505393 32 1 0 -4.647358 -0.950956 -1.599316 33 6 0 -2.516169 -2.575346 0.604752 34 1 0 -2.027340 -3.245108 -0.112315 35 1 0 -1.765861 -2.270945 1.346480 36 1 0 -3.292952 -3.141147 1.137108 37 35 0 3.594893 -0.486186 -0.252214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5225307 0.2541760 0.1849633 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.9075241409 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999985 -0.004718 -0.000003 -0.002631 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= 20988075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.08D-14 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2640 2505. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2643 2368. Error on total polarization charges = 0.01004 SCF Done: E(RB3LYP) = -3080.62829771 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0067 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 0.000691637 -0.000273245 -0.000075042 2 6 0.000062146 0.000351851 -0.000090111 3 6 0.000102964 0.000017327 -0.000166647 4 1 -0.000038674 0.000022639 -0.000000555 5 1 0.000012056 -0.000024095 0.000031571 6 1 -0.000015558 0.000010324 0.000052742 7 1 -0.000117712 -0.000085230 -0.000002900 8 1 -0.000094742 0.000074167 0.000061679 9 6 -0.000343625 -0.000502775 -0.000129788 10 1 -0.000205681 0.000262656 0.000035068 11 1 -0.000015730 0.000056802 0.000206617 12 6 -0.000012789 -0.004466601 0.000515450 13 6 0.070807472 -0.026030714 -0.040996190 14 1 -0.000511196 -0.004691592 -0.000377946 15 6 -0.070689819 0.038015674 0.040103598 16 1 0.000335767 0.000948785 -0.000042888 17 1 -0.000886300 0.001005349 0.000580151 18 1 -0.001670079 0.007443095 0.006523252 19 1 0.000315484 0.000618486 -0.000617101 20 1 -0.000069310 0.000036899 -0.000067154 21 1 -0.000108607 -0.000181861 0.000220156 22 1 0.006301392 0.002899210 -0.001223849 23 8 -0.004684304 -0.001510983 0.000687872 24 6 -0.000167235 0.001292145 -0.000728115 25 6 0.000320609 -0.000374677 0.000249735 26 1 -0.000208224 -0.000053164 0.000123864 27 1 0.000159985 -0.000031046 -0.000009947 28 1 -0.000163460 0.000127106 -0.000053803 29 6 0.000460490 -0.000784378 0.000345594 30 1 -0.000127304 0.000036480 -0.000025408 31 1 -0.000122469 -0.000045590 0.000061010 32 1 0.000296311 0.000085625 0.000130537 33 6 -0.000750992 -0.001067721 0.001702306 34 1 0.000117253 0.000080226 -0.000715334 35 1 -0.000151251 -0.000442983 -0.000371545 36 1 0.000177452 0.000017728 -0.000414354 37 35 0.000994043 -0.012835921 -0.005522524 ------------------------------------------------------------------- Cartesian Forces: Max 0.070807472 RMS 0.011950104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081778540 RMS 0.006217537 Search for a saddle point. Step number 5 out of a maximum of 212 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 --- -0.03264 0.00206 0.00226 0.00248 0.00264 Eigenvalues --- 0.00340 0.00358 0.00382 0.00563 0.00656 Eigenvalues --- 0.01093 0.01894 0.02326 0.02555 0.02871 Eigenvalues --- 0.03189 0.03270 0.03572 0.03778 0.03961 Eigenvalues --- 0.03985 0.04036 0.04134 0.04257 0.04521 Eigenvalues --- 0.04574 0.04593 0.04663 0.04716 0.04722 Eigenvalues --- 0.04824 0.04876 0.04915 0.05446 0.05867 Eigenvalues --- 0.05907 0.06209 0.06392 0.06865 0.07095 Eigenvalues --- 0.07368 0.07431 0.07567 0.08094 0.09577 Eigenvalues --- 0.09871 0.10609 0.11011 0.11442 0.11832 Eigenvalues --- 0.11974 0.12150 0.12305 0.12367 0.12494 Eigenvalues --- 0.13254 0.13541 0.13612 0.13906 0.14333 Eigenvalues --- 0.14581 0.15477 0.15903 0.16134 0.16576 Eigenvalues --- 0.17318 0.17738 0.18136 0.20007 0.20300 Eigenvalues --- 0.22703 0.24213 0.24351 0.25610 0.27849 Eigenvalues --- 0.28438 0.29424 0.31170 0.31939 0.32266 Eigenvalues --- 0.32414 0.32637 0.32698 0.32736 0.32927 Eigenvalues --- 0.33017 0.33090 0.33138 0.33260 0.33287 Eigenvalues --- 0.33334 0.33342 0.33382 0.33515 0.33709 Eigenvalues --- 0.33808 0.33882 0.33983 0.34107 0.34273 Eigenvalues --- 0.34478 0.38551 0.44803 0.78103 1.68643 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 -0.60698 0.48850 0.34944 -0.16471 -0.13354 D44 D61 R23 D38 D52 1 -0.12525 -0.11272 -0.11129 -0.10871 -0.10760 RFO step: Lambda0=1.819316970D-03 Lambda=-1.65135188D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.700 Iteration 1 RMS(Cart)= 0.04971598 RMS(Int)= 0.00296191 Iteration 2 RMS(Cart)= 0.00303929 RMS(Int)= 0.00024461 Iteration 3 RMS(Cart)= 0.00000769 RMS(Int)= 0.00024454 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89735 -0.00015 0.00000 -0.00028 -0.00028 2.89707 R2 2.89612 0.00044 0.00000 0.00156 0.00157 2.89769 R3 2.07301 0.00003 0.00000 0.00087 0.00087 2.07388 R4 2.08134 -0.00001 0.00000 -0.00002 -0.00002 2.08132 R5 2.89619 0.00004 0.00000 -0.00005 -0.00005 2.89614 R6 2.07864 -0.00002 0.00000 -0.00007 -0.00007 2.07857 R7 2.07849 -0.00000 0.00000 0.00009 0.00009 2.07858 R8 2.07229 -0.00001 0.00000 0.00001 0.00001 2.07230 R9 2.07372 0.00002 0.00000 0.00007 0.00007 2.07379 R10 2.07354 -0.00001 0.00000 -0.00004 -0.00004 2.07349 R11 2.08381 -0.00012 0.00000 -0.00106 -0.00106 2.08275 R12 2.07932 0.00015 0.00000 0.00033 0.00033 2.07964 R13 2.88720 0.00007 0.00000 0.00247 0.00247 2.88966 R14 2.70248 0.00112 0.00000 0.01238 0.01238 2.71486 R15 2.07290 0.00015 0.00000 0.00097 0.00097 2.07387 R16 2.43452 0.00077 0.00000 -0.02454 -0.02454 2.40998 R17 2.05789 0.00052 0.00000 -0.00193 -0.00193 2.05596 R18 2.62137 0.08178 0.00000 0.08297 0.08330 2.70467 R19 4.59903 -0.00016 0.00000 -0.07683 -0.07756 4.52147 R20 2.08125 0.00096 0.00000 -0.00348 -0.00348 2.07777 R21 2.06821 0.00043 0.00000 0.00038 0.00038 2.06859 R22 2.05945 0.00337 0.00000 -0.00841 -0.00805 2.05140 R23 4.98669 0.01846 0.00000 0.24662 0.24693 5.23362 R24 2.66415 -0.00546 0.00000 0.03519 0.03519 2.69934 R25 2.62848 -0.00110 0.00000 -0.00391 -0.00391 2.62457 R26 2.92891 0.00017 0.00000 0.00361 0.00361 2.93252 R27 2.93056 -0.00034 0.00000 -0.00061 -0.00061 2.92994 R28 2.92774 0.00022 0.00000 0.00151 0.00151 2.92925 R29 2.07774 -0.00002 0.00000 0.00051 0.00051 2.07825 R30 2.07488 -0.00010 0.00000 0.00023 0.00023 2.07512 R31 2.07352 -0.00020 0.00000 0.00008 0.00008 2.07360 R32 2.07292 0.00004 0.00000 0.00043 0.00043 2.07335 R33 2.07684 -0.00003 0.00000 0.00044 0.00044 2.07728 R34 2.07272 0.00029 0.00000 0.00044 0.00044 2.07316 R35 2.07157 0.00058 0.00000 0.00078 0.00078 2.07235 R36 2.07507 0.00002 0.00000 -0.00049 -0.00049 2.07459 R37 2.07606 0.00001 0.00000 0.00063 0.00063 2.07669 A1 1.98580 0.00003 0.00000 -0.00085 -0.00085 1.98495 A2 1.93060 -0.00012 0.00000 0.00028 0.00027 1.93087 A3 1.90216 0.00007 0.00000 0.00076 0.00075 1.90291 A4 1.88931 -0.00007 0.00000 -0.00126 -0.00126 1.88804 A5 1.90118 0.00001 0.00000 -0.00006 -0.00006 1.90112 A6 1.84971 0.00009 0.00000 0.00129 0.00129 1.85100 A7 1.97646 -0.00010 0.00000 0.00043 0.00043 1.97688 A8 1.90780 -0.00001 0.00000 -0.00029 -0.00029 1.90751 A9 1.90832 0.00005 0.00000 0.00015 0.00015 1.90847 A10 1.90740 0.00007 0.00000 0.00021 0.00021 1.90761 A11 1.90865 0.00007 0.00000 0.00005 0.00005 1.90870 A12 1.85101 -0.00008 0.00000 -0.00062 -0.00062 1.85038 A13 1.94857 -0.00005 0.00000 -0.00013 -0.00013 1.94844 A14 1.93869 0.00004 0.00000 0.00010 0.00010 1.93879 A15 1.93863 0.00001 0.00000 0.00004 0.00004 1.93867 A16 1.87946 0.00000 0.00000 -0.00008 -0.00008 1.87938 A17 1.88060 -0.00001 0.00000 -0.00005 -0.00005 1.88055 A18 1.87476 0.00000 0.00000 0.00012 0.00012 1.87489 A19 1.91498 0.00017 0.00000 0.00146 0.00147 1.91645 A20 1.90283 0.00009 0.00000 -0.00132 -0.00133 1.90150 A21 1.96479 -0.00038 0.00000 -0.00406 -0.00407 1.96072 A22 1.85387 -0.00016 0.00000 0.00062 0.00062 1.85449 A23 1.90058 0.00032 0.00000 0.00553 0.00553 1.90612 A24 1.92351 -0.00003 0.00000 -0.00194 -0.00195 1.92156 A25 2.06817 0.00120 0.00000 0.00102 0.00101 2.06918 A26 1.94449 -0.00034 0.00000 -0.00013 -0.00009 1.94440 A27 1.86470 0.00035 0.00000 -0.01292 -0.01293 1.85178 A28 1.95058 -0.00008 0.00000 -0.01238 -0.01249 1.93808 A29 1.88304 -0.00182 0.00000 0.01404 0.01407 1.89711 A30 1.71518 0.00048 0.00000 0.01358 0.01362 1.72880 A31 1.97921 -0.00266 0.00000 0.00548 0.00506 1.98428 A32 2.11442 0.00255 0.00000 -0.00206 -0.00176 2.11266 A33 1.91921 0.00396 0.00000 -0.02185 -0.02267 1.89654 A34 2.03879 0.00218 0.00000 -0.00714 -0.00702 2.03177 A35 1.67184 0.00080 0.00000 -0.03800 -0.03774 1.63410 A36 1.63458 -0.00801 0.00000 0.06236 0.06256 1.69715 A37 1.95073 0.00296 0.00000 -0.01763 -0.01827 1.93246 A38 1.96787 0.00204 0.00000 -0.00152 -0.00139 1.96648 A39 1.91246 -0.00952 0.00000 0.00822 0.00917 1.92163 A40 1.88037 -0.00146 0.00000 0.00360 0.00363 1.88400 A41 1.89625 0.00385 0.00000 0.00303 0.00307 1.89933 A42 1.85233 0.00235 0.00000 0.00558 0.00492 1.85725 A43 1.59277 0.00400 0.00000 -0.05814 -0.05728 1.53549 A44 2.09717 -0.00475 0.00000 0.03227 0.03227 2.12944 A45 1.94598 0.00009 0.00000 -0.00477 -0.00477 1.94121 A46 1.88333 0.00028 0.00000 0.00235 0.00234 1.88567 A47 1.96239 -0.00106 0.00000 0.00409 0.00407 1.96646 A48 1.89337 -0.00038 0.00000 0.00173 0.00173 1.89510 A49 1.89197 0.00043 0.00000 -0.00373 -0.00373 1.88824 A50 1.88476 0.00067 0.00000 0.00051 0.00050 1.88526 A51 1.96879 0.00010 0.00000 0.00316 0.00315 1.97195 A52 1.92315 0.00001 0.00000 -0.00170 -0.00169 1.92146 A53 1.91615 0.00004 0.00000 0.00088 0.00088 1.91703 A54 1.88441 -0.00009 0.00000 -0.00123 -0.00123 1.88318 A55 1.88720 -0.00002 0.00000 -0.00003 -0.00004 1.88716 A56 1.88166 -0.00005 0.00000 -0.00126 -0.00126 1.88040 A57 1.91703 -0.00007 0.00000 -0.00244 -0.00243 1.91460 A58 1.96927 -0.00024 0.00000 0.00169 0.00169 1.97096 A59 1.91547 0.00015 0.00000 0.00072 0.00072 1.91619 A60 1.89110 0.00007 0.00000 -0.00021 -0.00021 1.89089 A61 1.87867 0.00008 0.00000 -0.00007 -0.00007 1.87860 A62 1.88988 0.00002 0.00000 0.00026 0.00025 1.89013 A63 1.92153 -0.00030 0.00000 -0.00192 -0.00193 1.91960 A64 1.92563 0.00039 0.00000 0.00416 0.00416 1.92979 A65 1.96388 -0.00007 0.00000 -0.00050 -0.00050 1.96338 A66 1.88233 -0.00008 0.00000 0.00054 0.00054 1.88287 A67 1.89400 -0.00015 0.00000 -0.00557 -0.00558 1.88842 A68 1.87400 0.00021 0.00000 0.00331 0.00330 1.87730 A69 0.82013 0.01183 0.00000 -0.00431 -0.00621 0.81392 A70 2.86585 0.00419 0.00000 0.01170 0.01172 2.87756 A71 2.82702 0.00658 0.00000 0.04630 0.04626 2.87328 D1 3.12108 0.00012 0.00000 -0.00100 -0.00100 3.12008 D2 -1.03110 0.00013 0.00000 -0.00064 -0.00064 -1.03175 D3 0.98810 0.00005 0.00000 -0.00147 -0.00147 0.98663 D4 -1.03111 -0.00004 0.00000 -0.00306 -0.00306 -1.03417 D5 1.09989 -0.00003 0.00000 -0.00270 -0.00270 1.09719 D6 3.11909 -0.00011 0.00000 -0.00353 -0.00353 3.11557 D7 0.99583 0.00003 0.00000 -0.00090 -0.00090 0.99493 D8 3.12683 0.00005 0.00000 -0.00054 -0.00054 3.12629 D9 -1.13715 -0.00003 0.00000 -0.00137 -0.00137 -1.13852 D10 -1.03873 -0.00019 0.00000 -0.00285 -0.00285 -1.04158 D11 0.98482 -0.00023 0.00000 -0.00204 -0.00204 0.98278 D12 3.12495 -0.00046 0.00000 -0.00820 -0.00820 3.11675 D13 3.09080 -0.00000 0.00000 -0.00168 -0.00168 3.08912 D14 -1.16882 -0.00005 0.00000 -0.00087 -0.00087 -1.16970 D15 0.97130 -0.00028 0.00000 -0.00703 -0.00703 0.96427 D16 1.08706 -0.00007 0.00000 -0.00250 -0.00250 1.08456 D17 3.11062 -0.00011 0.00000 -0.00169 -0.00169 3.10893 D18 -1.03244 -0.00035 0.00000 -0.00785 -0.00785 -1.04029 D19 3.13866 -0.00004 0.00000 -0.00020 -0.00020 3.13846 D20 -1.04640 -0.00004 0.00000 -0.00032 -0.00032 -1.04672 D21 1.03913 -0.00000 0.00000 -0.00007 -0.00007 1.03906 D22 1.00743 -0.00001 0.00000 -0.00027 -0.00027 1.00716 D23 3.10556 -0.00001 0.00000 -0.00040 -0.00040 3.10516 D24 -1.09209 0.00003 0.00000 -0.00015 -0.00015 -1.09224 D25 -1.01172 0.00001 0.00000 0.00033 0.00033 -1.01139 D26 1.08640 0.00000 0.00000 0.00020 0.00020 1.08660 D27 -3.11125 0.00004 0.00000 0.00045 0.00045 -3.11080 D28 3.05609 0.00070 0.00000 -0.01259 -0.01261 3.04348 D29 0.75649 -0.00001 0.00000 0.00537 0.00539 0.76189 D30 -1.09826 -0.00060 0.00000 -0.00386 -0.00388 -1.10214 D31 0.92841 0.00051 0.00000 -0.01565 -0.01566 0.91275 D32 -1.37118 -0.00021 0.00000 0.00231 0.00234 -1.36884 D33 3.05725 -0.00079 0.00000 -0.00692 -0.00693 3.05032 D34 -1.09864 0.00053 0.00000 -0.01850 -0.01851 -1.11715 D35 2.88495 -0.00018 0.00000 -0.00054 -0.00051 2.88444 D36 1.03020 -0.00077 0.00000 -0.00977 -0.00978 1.02042 D37 -3.02460 0.00086 0.00000 0.02261 0.02252 -3.00208 D38 0.69808 -0.00332 0.00000 0.03125 0.03114 0.72923 D39 -1.17612 0.00268 0.00000 -0.03232 -0.03220 -1.20832 D40 -0.72771 0.00147 0.00000 0.01006 0.01006 -0.71764 D41 2.99498 -0.00271 0.00000 0.01870 0.01868 3.01366 D42 1.12077 0.00329 0.00000 -0.04486 -0.04465 1.07612 D43 1.13903 0.00106 0.00000 0.02751 0.02741 1.16644 D44 -1.42147 -0.00312 0.00000 0.03615 0.03603 -1.38544 D45 2.98751 0.00288 0.00000 -0.02741 -0.02731 2.96020 D46 -1.42971 0.00069 0.00000 -0.05304 -0.05314 -1.48285 D47 0.91801 -0.00149 0.00000 -0.06864 -0.06879 0.84922 D48 2.90541 -0.00013 0.00000 -0.06111 -0.06086 2.84455 D49 0.83473 0.00005 0.00000 0.00647 0.00631 0.84104 D50 2.95611 0.00180 0.00000 -0.00293 -0.00323 2.95288 D51 -1.26826 -0.00031 0.00000 0.00856 0.00820 -1.26006 D52 -1.70705 -0.00277 0.00000 0.01138 0.01132 -1.69574 D53 0.41433 -0.00101 0.00000 0.00198 0.00178 0.41610 D54 2.47314 -0.00312 0.00000 0.01347 0.01321 2.48635 D55 2.85927 0.00019 0.00000 0.02284 0.02268 2.88195 D56 -1.30253 0.00194 0.00000 0.01343 0.01314 -1.28939 D57 0.75628 -0.00017 0.00000 0.02492 0.02457 0.78086 D58 1.80914 0.00412 0.00000 0.03111 0.03034 1.83948 D59 -2.42352 0.00275 0.00000 0.01298 0.01331 -2.41021 D60 -0.37381 0.00388 0.00000 0.01021 0.00941 -0.36441 D61 -0.68380 0.00270 0.00000 0.03668 0.03574 -0.64805 D62 -2.81960 0.00256 0.00000 0.05134 0.05059 -2.76901 D63 1.44573 0.00119 0.00000 0.04283 0.04231 1.48805 D64 0.48247 0.01062 0.00000 0.00233 0.00279 0.48525 D65 1.46550 -0.00043 0.00000 -0.00240 -0.00240 1.46310 D66 -2.74017 -0.00066 0.00000 -0.00161 -0.00162 -2.74179 D67 -0.66352 -0.00028 0.00000 0.00299 0.00300 -0.66052 D68 3.08334 0.00051 0.00000 0.00520 0.00519 3.08853 D69 -1.09252 0.00047 0.00000 0.00456 0.00455 -1.08797 D70 0.97738 0.00044 0.00000 0.00251 0.00251 0.97989 D71 1.01181 0.00035 0.00000 0.00406 0.00407 1.01588 D72 3.11913 0.00032 0.00000 0.00343 0.00343 3.12256 D73 -1.09414 0.00028 0.00000 0.00138 0.00138 -1.09276 D74 -1.03065 -0.00047 0.00000 0.00455 0.00456 -1.02609 D75 1.07667 -0.00051 0.00000 0.00392 0.00392 1.08060 D76 -3.13660 -0.00054 0.00000 0.00187 0.00188 -3.13473 D77 1.05903 -0.00018 0.00000 0.00493 0.00493 1.06397 D78 -3.11229 -0.00030 0.00000 0.00408 0.00408 -3.10821 D79 -1.00309 -0.00034 0.00000 0.00605 0.00605 -0.99704 D80 -3.11347 -0.00013 0.00000 0.00157 0.00157 -3.11190 D81 -1.00161 -0.00025 0.00000 0.00072 0.00072 -1.00089 D82 1.10759 -0.00028 0.00000 0.00269 0.00269 1.11028 D83 -1.06639 0.00054 0.00000 -0.00164 -0.00164 -1.06802 D84 1.04547 0.00042 0.00000 -0.00249 -0.00249 1.04299 D85 -3.12851 0.00039 0.00000 -0.00052 -0.00052 -3.12903 D86 -0.91197 -0.00041 0.00000 -0.01567 -0.01567 -0.92764 D87 1.16362 -0.00045 0.00000 -0.01361 -0.01362 1.15000 D88 -3.02708 0.00004 0.00000 -0.00685 -0.00686 -3.03394 D89 -3.07136 -0.00011 0.00000 -0.00967 -0.00966 -3.08102 D90 -0.99577 -0.00015 0.00000 -0.00761 -0.00761 -1.00338 D91 1.09672 0.00034 0.00000 -0.00085 -0.00085 1.09587 D92 1.16384 -0.00026 0.00000 -0.00999 -0.00998 1.15386 D93 -3.04375 -0.00030 0.00000 -0.00793 -0.00793 -3.05168 D94 -0.95126 0.00019 0.00000 -0.00117 -0.00117 -0.95243 Item Value Threshold Converged? Maximum Force 0.081779 0.000450 NO RMS Force 0.006218 0.000300 NO Maximum Displacement 0.194069 0.001800 NO RMS Displacement 0.051430 0.001200 NO Predicted change in Energy=-7.439996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125970 -0.014178 -0.174473 2 6 0 0.409026 -0.080161 1.330788 3 6 0 1.904388 -0.114791 1.664648 4 1 0 2.076180 -0.158594 2.746838 5 1 0 2.389218 -0.990352 1.214514 6 1 0 2.415179 0.777207 1.280745 7 1 0 -0.054024 0.786008 1.825950 8 1 0 -0.079969 -0.969476 1.754894 9 6 0 -1.367540 -0.009241 -0.521872 10 1 0 -1.843367 -0.926078 -0.137530 11 1 0 -1.852574 0.830725 -0.001971 12 6 0 -1.613726 0.092199 -2.027655 13 6 0 -2.962030 -0.015408 -2.511846 14 1 0 -3.034067 -0.070634 -3.596021 15 6 0 -4.043605 0.632141 -1.834094 16 1 0 -3.793757 1.680280 -1.615248 17 1 0 -4.972064 0.620703 -2.413827 18 1 0 -4.258444 0.121061 -0.900785 19 1 0 -0.939605 -0.567194 -2.589040 20 1 0 0.582886 0.881137 -0.614972 21 1 0 0.604679 -0.874628 -0.667945 22 1 0 -1.138486 1.219279 -2.388550 23 8 0 -0.158758 2.198265 -2.738018 24 6 0 -0.439288 3.558421 -2.723139 25 6 0 -0.279338 4.149432 -1.297211 26 1 0 -0.443010 5.236380 -1.262014 27 1 0 -0.995293 3.677946 -0.610958 28 1 0 0.730378 3.943846 -0.920010 29 6 0 0.566447 4.266490 -3.667099 30 1 0 0.447831 3.883327 -4.688322 31 1 0 0.436864 5.357838 -3.689915 32 1 0 1.592909 4.048152 -3.347312 33 6 0 -1.871692 3.878493 -3.221691 34 1 0 -2.037821 3.420121 -4.203995 35 1 0 -2.620758 3.472624 -2.529310 36 1 0 -2.054034 4.958457 -3.311644 37 35 0 -3.711906 -2.265394 -2.195517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533064 0.000000 3 C 2.560324 1.532569 0.000000 4 H 3.515428 2.188778 1.096616 0.000000 5 H 2.829221 2.182459 1.097401 1.771393 0.000000 6 H 2.825674 2.182255 1.097246 1.772025 1.768990 7 H 2.162033 1.099932 2.161674 2.505609 3.082003 8 H 2.162744 1.099938 2.162476 2.508079 2.527712 9 C 1.533389 2.567794 3.936689 4.750366 4.253334 10 H 2.170532 2.818653 4.236944 4.926607 4.443751 11 H 2.158299 2.778632 4.217390 4.895897 4.773778 12 C 2.544040 3.924331 5.104221 6.039378 5.263757 13 C 3.872861 5.112147 6.413657 7.284080 6.593339 14 H 4.657897 6.010693 7.215603 8.145810 7.307472 15 C 4.534029 5.509063 6.941017 7.685178 7.301212 16 H 4.506804 5.426018 6.815340 7.540916 7.305410 17 H 5.604260 6.593139 8.028730 8.770263 8.363541 18 H 4.446223 5.177420 6.679638 7.315109 7.064073 19 H 2.696555 4.173854 5.136811 6.142761 5.072194 20 H 1.097452 2.177224 2.816897 3.822661 3.179989 21 H 1.101386 2.159720 2.776253 3.786655 2.596463 22 H 2.832385 4.232826 5.240919 6.213278 5.505382 23 O 3.398197 4.697743 5.384261 6.374432 5.681723 24 C 4.424780 5.513007 6.183686 7.075622 6.648074 25 C 4.331336 5.026896 5.632483 6.360966 6.312475 26 H 5.392110 5.976136 6.535339 7.177950 7.275088 27 H 3.883238 4.457114 5.288798 5.952124 6.048163 28 H 4.072725 4.621904 4.952907 5.664537 5.626211 29 C 5.542254 6.625484 7.029455 7.937207 7.401826 30 H 5.972351 7.206971 7.646354 8.618019 7.897164 31 H 6.427561 7.401356 7.795809 8.634244 8.256187 32 H 5.359230 6.350525 6.522795 7.420844 6.843309 33 C 5.331893 6.449627 7.354006 8.216271 7.844802 34 H 5.719567 6.990912 7.904276 8.834380 8.271105 35 H 5.024695 6.058237 7.136930 7.942588 7.683373 36 H 6.270675 7.280557 8.134521 8.941369 8.695799 37 Br 4.886909 5.847405 7.146238 7.897304 7.104770 6 7 8 9 10 6 H 0.000000 7 H 2.528693 0.000000 8 H 3.082448 1.757114 0.000000 9 C 4.263437 2.805354 2.786316 0.000000 10 H 4.800823 3.160417 2.587030 1.102143 0.000000 11 H 4.456674 2.564776 3.077244 1.100499 1.762049 12 C 5.258025 4.214773 4.217493 1.529144 2.159212 13 C 6.627697 5.283487 5.236563 2.549986 2.778148 14 H 7.361791 6.245979 6.177937 3.497352 3.756423 15 C 7.172110 5.416304 5.581794 3.048707 3.185502 16 H 6.910370 5.160152 5.671974 3.152218 3.575021 17 H 8.261097 6.495395 6.621141 4.119334 4.166870 18 H 7.051726 5.055134 5.069670 2.918540 2.740740 19 H 5.295020 4.701866 4.446411 2.183489 2.637325 20 H 2.638531 2.524441 3.079028 2.146067 3.062789 21 H 3.131112 3.067753 2.519501 2.158676 2.505377 22 H 5.127153 4.373304 4.804086 2.246378 3.188496 23 O 4.979460 4.778624 5.497914 3.353438 4.400223 24 C 5.649268 5.341246 6.378381 4.293651 5.363538 25 C 5.027742 4.595380 5.963080 4.368054 5.436161 26 H 5.875295 5.430713 6.909862 5.377649 6.418828 27 H 4.860468 3.897155 5.294678 3.707001 4.705359 28 H 4.208264 4.257643 5.652655 4.492958 5.563505 29 C 6.330408 6.532406 7.565131 5.649304 6.725163 30 H 7.010578 7.230559 8.083521 5.983892 7.006402 31 H 7.042966 7.181042 8.363490 6.488290 7.570105 32 H 5.726615 6.333767 7.348987 5.762795 6.844973 33 C 6.947458 6.192419 7.174920 4.760007 5.709357 34 H 7.542982 6.872716 7.655724 5.076202 5.955115 35 H 6.866036 5.724886 6.674000 4.209958 5.066905 36 H 7.651586 6.914061 8.044075 5.738652 6.689330 37 Br 7.673526 6.234048 5.520518 3.658875 3.085534 11 12 13 14 15 11 H 0.000000 12 C 2.169301 0.000000 13 C 2.871638 1.436643 0.000000 14 H 3.889160 2.122181 1.087968 0.000000 15 C 2.862992 2.496661 1.431248 2.148824 0.000000 16 H 2.663193 2.728482 2.090697 2.750689 1.099506 17 H 3.948718 3.421532 2.110564 2.373049 1.094650 18 H 2.664525 2.874927 2.072397 2.966503 1.085552 19 H 3.079061 1.097447 2.097767 2.376416 3.412207 20 H 2.511927 2.728223 4.119265 4.782768 4.790894 21 H 3.064285 2.775768 4.106049 4.739252 5.023624 22 H 2.521242 1.275306 2.205667 2.591349 3.015273 23 O 3.496447 2.656513 3.579083 3.761845 4.285074 24 C 4.103957 3.725278 4.379626 4.545860 4.727010 25 C 3.894424 4.333045 5.100791 5.539135 5.179699 26 H 4.794203 5.330983 5.957249 6.350242 5.872868 27 H 3.035205 3.904750 4.595900 5.207596 4.479420 28 H 4.148007 4.642939 5.643005 6.119487 5.881654 29 C 5.575780 4.986545 5.667399 5.637322 6.149877 30 H 6.047490 5.069695 5.618214 5.380571 6.236171 31 H 6.271939 5.890244 6.466227 6.443950 6.771328 32 H 5.780528 5.260566 6.161005 6.199610 6.762340 33 C 4.433493 3.978478 4.105506 4.133624 4.145049 34 H 4.939261 3.998922 3.939593 3.680695 4.172821 35 H 3.735931 3.562730 3.504731 3.723356 3.252102 36 H 5.294592 5.052026 5.118932 5.131578 4.985836 37 Br 4.225484 3.160504 2.392659 2.690325 2.938768 16 17 18 19 20 16 H 0.000000 17 H 1.774497 0.000000 18 H 1.776951 1.745908 0.000000 19 H 3.761062 4.207436 3.786633 0.000000 20 H 4.560064 5.844756 4.908958 2.883156 0.000000 21 H 5.174087 6.031930 4.969464 2.483936 1.756699 22 H 2.803744 3.880110 3.626798 1.808655 2.494602 23 O 3.839549 5.075600 4.949508 2.877444 2.606182 24 C 4.000912 5.410353 5.451823 4.158004 3.557675 25 C 4.306855 5.976658 5.676108 4.934707 3.448279 26 H 4.898788 6.568370 6.391753 5.974034 4.520981 27 H 3.581992 5.330271 4.835658 4.683708 3.211355 28 H 5.106357 6.767024 6.285093 5.091560 3.081394 29 C 5.468999 6.748153 6.936617 5.176380 4.558110 30 H 5.682276 6.722596 7.116818 5.112641 5.061972 31 H 5.977192 7.302421 7.566306 6.181634 5.432996 32 H 6.133761 7.464427 7.459615 5.318836 4.303000 33 C 3.332736 4.569261 5.020108 4.586193 4.669484 34 H 3.579381 4.432971 5.169735 4.439914 5.118166 35 H 2.328934 3.698031 4.070268 4.376068 4.543547 36 H 4.080544 5.304440 5.837128 5.683039 5.554271 37 Br 3.988955 3.156773 2.769514 3.274812 5.553739 21 22 23 24 25 21 H 0.000000 22 H 3.222352 0.000000 23 O 3.782951 1.428429 0.000000 24 C 4.996560 2.464227 1.388863 0.000000 25 C 5.139907 3.242677 2.428481 1.551822 0.000000 26 H 6.228563 4.229642 3.389621 2.224961 1.099765 27 H 4.825877 3.037332 2.722798 2.187404 1.098104 28 H 4.826700 3.615595 2.672596 2.183562 1.097302 29 C 5.952099 3.718465 2.380476 1.550460 2.519013 30 H 6.231065 3.860376 2.647842 2.180478 3.478393 31 H 6.928499 4.615512 3.353173 2.222656 2.774567 32 H 5.691166 4.047501 2.619476 2.181571 2.778216 33 C 5.936851 2.881516 2.447703 1.550091 2.512494 34 H 6.158841 2.991379 2.678226 2.183430 3.474701 35 H 5.724223 2.700835 2.780106 2.191744 2.731004 36 H 6.934175 3.958761 3.397025 2.216720 2.803927 37 Br 4.785458 4.336208 5.730918 6.701137 7.330721 26 27 28 29 30 26 H 0.000000 27 H 1.776965 0.000000 28 H 1.778890 1.773176 0.000000 29 C 2.782827 3.482156 2.770825 0.000000 30 H 3.789979 4.330090 3.779374 1.097169 0.000000 31 H 2.585272 3.788546 3.123763 1.099251 1.780764 32 H 3.147272 3.784636 2.578106 1.097068 1.771067 33 C 2.779447 2.761199 3.474590 2.508676 2.744306 34 H 3.807554 3.750100 4.326865 2.790485 2.574412 35 H 3.075624 2.522769 3.747266 3.476070 3.774420 36 H 2.621760 3.170859 3.808188 2.733513 3.051307 37 Br 8.236124 6.724144 7.740508 7.945777 7.830981 31 32 33 34 35 31 H 0.000000 32 H 1.780195 0.000000 33 C 2.781569 3.471027 0.000000 34 H 3.184821 3.782925 1.096642 0.000000 35 H 3.774928 4.330744 1.097825 1.774018 0.000000 36 H 2.550915 3.759006 1.098937 1.778491 1.772264 37 Br 8.806769 8.326377 6.495134 6.257925 5.850374 36 37 36 H 0.000000 37 Br 7.495219 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469466 2.251517 -0.275007 2 6 0 -0.570396 3.545230 0.541331 3 6 0 -1.393099 4.636296 -0.152573 4 1 0 -1.450570 5.547378 0.455040 5 1 0 -0.952057 4.908135 -1.119979 6 1 0 -2.418724 4.296069 -0.343068 7 1 0 -1.015953 3.322326 1.521965 8 1 0 0.440764 3.926227 0.746899 9 6 0 0.376519 1.162831 0.396079 10 1 0 1.402617 1.532314 0.555211 11 1 0 -0.034874 0.955980 1.395612 12 6 0 0.427296 -0.124315 -0.427909 13 6 0 1.282390 -1.190240 0.015445 14 1 0 1.364338 -2.009486 -0.695748 15 6 0 1.369832 -1.538715 1.400865 16 1 0 0.367195 -1.638758 1.840894 17 1 0 1.906160 -2.478486 1.566513 18 1 0 1.916061 -0.773943 1.944172 19 1 0 0.582365 0.088046 -1.493388 20 1 0 -1.467335 1.838291 -0.469692 21 1 0 -0.037529 2.482189 -1.261552 22 1 0 -0.771097 -0.557150 -0.481906 23 8 0 -2.135394 -0.644478 -0.896000 24 6 0 -3.092834 -1.309184 -0.140741 25 6 0 -3.663662 -0.393516 0.974544 26 1 0 -4.463187 -0.873860 1.557222 27 1 0 -2.865289 -0.104852 1.671039 28 1 0 -4.068859 0.524856 0.531284 29 6 0 -4.251850 -1.717365 -1.086254 30 1 0 -3.873668 -2.390733 -1.865569 31 1 0 -5.074664 -2.223260 -0.561468 32 1 0 -4.656356 -0.827190 -1.583770 33 6 0 -2.541213 -2.595886 0.524764 34 1 0 -2.073994 -3.238203 -0.231383 35 1 0 -1.777845 -2.346178 1.273186 36 1 0 -3.324874 -3.176321 1.031352 37 35 0 3.559698 -0.513928 -0.269661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5167256 0.2564634 0.1859674 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.5122569487 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999971 -0.004789 0.000543 0.005898 Ang= -0.87 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= 21482928. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2275 870. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2126 669. Error on total polarization charges = 0.00988 SCF Done: E(RB3LYP) = -3080.63616937 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0067 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 0.000294374 -0.000144876 -0.000166087 2 6 0.000088336 0.000287101 -0.000044454 3 6 0.000099893 -0.000001383 -0.000124271 4 1 -0.000017323 0.000024287 0.000010556 5 1 0.000002210 -0.000005321 0.000027145 6 1 -0.000014140 0.000011486 0.000033540 7 1 -0.000080794 -0.000042500 -0.000002377 8 1 -0.000046342 0.000043238 0.000045998 9 6 -0.000531859 -0.000390689 -0.000537352 10 1 -0.000074644 -0.000182852 0.000123806 11 1 -0.000079991 0.000003985 0.000100070 12 6 0.001733463 0.000638690 -0.000493870 13 6 0.041140540 -0.017909103 -0.022242577 14 1 -0.000613109 -0.001593912 -0.000192284 15 6 -0.039845717 0.022849858 0.018480065 16 1 0.000034963 0.000911244 0.000377918 17 1 0.000152937 0.000451590 -0.000324587 18 1 -0.000837651 0.003867015 0.007882071 19 1 0.000123862 -0.000028779 0.000161769 20 1 0.000015042 -0.000364617 0.000147570 21 1 -0.000082659 -0.000189429 0.000243535 22 1 0.001102814 0.000693744 0.000178108 23 8 -0.002283508 -0.000197876 -0.001408484 24 6 0.000045703 -0.000027137 0.001418503 25 6 0.000156748 0.000386359 0.000021266 26 1 -0.000131876 0.000010413 0.000066361 27 1 0.000143184 -0.000297657 -0.000114166 28 1 0.000123432 0.000039852 -0.000068444 29 6 0.000300247 -0.000279771 0.000160847 30 1 0.000023527 0.000134966 0.000023487 31 1 -0.000058372 0.000040422 -0.000034163 32 1 0.000058483 0.000143548 0.000107436 33 6 -0.000364758 -0.000793169 0.000213193 34 1 -0.000003261 -0.000268255 -0.000342333 35 1 0.000059364 -0.000308395 -0.000231981 36 1 0.000028024 -0.000033783 0.000001439 37 35 -0.000661140 -0.007478293 -0.003497255 ------------------------------------------------------------------- Cartesian Forces: Max 0.041140540 RMS 0.006796732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045940936 RMS 0.003556043 Search for a saddle point. Step number 6 out of a maximum of 212 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 --- -0.02817 0.00212 0.00243 0.00261 0.00264 Eigenvalues --- 0.00337 0.00368 0.00383 0.00647 0.00656 Eigenvalues --- 0.01297 0.01788 0.02271 0.02545 0.02966 Eigenvalues --- 0.03178 0.03229 0.03541 0.03622 0.03958 Eigenvalues --- 0.03985 0.04038 0.04134 0.04257 0.04525 Eigenvalues --- 0.04574 0.04594 0.04658 0.04716 0.04722 Eigenvalues --- 0.04834 0.04869 0.05027 0.05165 0.05896 Eigenvalues --- 0.06018 0.06217 0.06391 0.06731 0.07089 Eigenvalues --- 0.07307 0.07449 0.07565 0.07809 0.09575 Eigenvalues --- 0.09860 0.10608 0.11016 0.11447 0.11832 Eigenvalues --- 0.11973 0.12125 0.12305 0.12386 0.12494 Eigenvalues --- 0.13256 0.13541 0.13611 0.13907 0.14334 Eigenvalues --- 0.14581 0.15483 0.15891 0.16134 0.16575 Eigenvalues --- 0.17318 0.17742 0.18083 0.20012 0.20284 Eigenvalues --- 0.22703 0.24213 0.24352 0.25611 0.27849 Eigenvalues --- 0.28437 0.29424 0.31169 0.31938 0.32266 Eigenvalues --- 0.32414 0.32636 0.32697 0.32736 0.32924 Eigenvalues --- 0.33016 0.33038 0.33115 0.33252 0.33268 Eigenvalues --- 0.33334 0.33341 0.33382 0.33514 0.33709 Eigenvalues --- 0.33798 0.33882 0.33982 0.34107 0.34272 Eigenvalues --- 0.34478 0.38552 0.44789 0.78092 1.66730 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 -0.66486 0.44046 0.38387 -0.14179 -0.11632 R14 D44 D67 D66 D54 1 -0.10485 -0.10408 -0.09822 -0.09629 -0.09375 RFO step: Lambda0=4.881543994D-04 Lambda=-8.07316443D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.05780366 RMS(Int)= 0.00283038 Iteration 2 RMS(Cart)= 0.00313207 RMS(Int)= 0.00014322 Iteration 3 RMS(Cart)= 0.00000662 RMS(Int)= 0.00014314 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89707 -0.00001 0.00000 0.00050 0.00050 2.89757 R2 2.89769 0.00028 0.00000 0.00069 0.00069 2.89837 R3 2.07388 -0.00035 0.00000 -0.00004 -0.00004 2.07384 R4 2.08132 -0.00000 0.00000 -0.00034 -0.00034 2.08098 R5 2.89614 0.00005 0.00000 -0.00025 -0.00025 2.89589 R6 2.07857 0.00001 0.00000 -0.00002 -0.00002 2.07855 R7 2.07858 -0.00000 0.00000 0.00003 0.00003 2.07861 R8 2.07230 0.00001 0.00000 0.00005 0.00005 2.07236 R9 2.07379 -0.00002 0.00000 -0.00013 -0.00013 2.07365 R10 2.07349 -0.00000 0.00000 -0.00007 -0.00007 2.07343 R11 2.08275 0.00023 0.00000 0.00013 0.00013 2.08288 R12 2.07964 0.00009 0.00000 -0.00014 -0.00014 2.07950 R13 2.88966 -0.00007 0.00000 0.00215 0.00215 2.89181 R14 2.71486 0.00033 0.00000 0.00796 0.00796 2.72282 R15 2.07387 0.00001 0.00000 0.00020 0.00020 2.07407 R16 2.40998 -0.00099 0.00000 -0.05543 -0.05543 2.35455 R17 2.05596 0.00031 0.00000 -0.00293 -0.00293 2.05303 R18 2.70467 0.04594 0.00000 0.07885 0.07879 2.78346 R19 4.52147 0.00010 0.00000 0.01638 0.01618 4.53766 R20 2.07777 0.00095 0.00000 0.00046 0.00046 2.07823 R21 2.06859 0.00004 0.00000 -0.00314 -0.00314 2.06544 R22 2.05140 0.00486 0.00000 0.00842 0.00891 2.06031 R23 5.23362 0.01097 0.00000 0.24495 0.24496 5.47858 R24 2.69934 -0.00226 0.00000 0.08256 0.08256 2.78190 R25 2.62457 -0.00134 0.00000 -0.00850 -0.00850 2.61607 R26 2.93252 -0.00003 0.00000 0.00334 0.00334 2.93586 R27 2.92994 0.00008 0.00000 0.00273 0.00273 2.93267 R28 2.92925 0.00009 0.00000 0.00166 0.00166 2.93091 R29 2.07825 0.00003 0.00000 0.00037 0.00037 2.07863 R30 2.07512 -0.00004 0.00000 0.00048 0.00048 2.07560 R31 2.07360 0.00008 0.00000 0.00144 0.00144 2.07504 R32 2.07335 -0.00006 0.00000 0.00007 0.00007 2.07342 R33 2.07728 0.00004 0.00000 0.00048 0.00048 2.07776 R34 2.07316 0.00006 0.00000 -0.00030 -0.00030 2.07285 R35 2.07235 0.00043 0.00000 0.00034 0.00034 2.07269 R36 2.07459 -0.00008 0.00000 -0.00057 -0.00057 2.07401 R37 2.07669 -0.00004 0.00000 0.00044 0.00044 2.07713 A1 1.98495 -0.00013 0.00000 -0.00482 -0.00484 1.98012 A2 1.93087 -0.00021 0.00000 -0.00297 -0.00299 1.92788 A3 1.90291 0.00011 0.00000 0.00374 0.00375 1.90666 A4 1.88804 0.00017 0.00000 -0.00157 -0.00160 1.88644 A5 1.90112 0.00005 0.00000 0.00394 0.00394 1.90506 A6 1.85100 0.00003 0.00000 0.00225 0.00225 1.85325 A7 1.97688 0.00003 0.00000 0.00244 0.00243 1.97932 A8 1.90751 -0.00005 0.00000 -0.00267 -0.00267 1.90485 A9 1.90847 0.00002 0.00000 0.00095 0.00094 1.90942 A10 1.90761 0.00000 0.00000 -0.00101 -0.00101 1.90661 A11 1.90870 0.00003 0.00000 0.00106 0.00106 1.90976 A12 1.85038 -0.00004 0.00000 -0.00100 -0.00100 1.84938 A13 1.94844 -0.00005 0.00000 -0.00113 -0.00113 1.94731 A14 1.93879 0.00005 0.00000 0.00115 0.00115 1.93994 A15 1.93867 -0.00001 0.00000 -0.00032 -0.00032 1.93835 A16 1.87938 0.00001 0.00000 0.00006 0.00006 1.87944 A17 1.88055 -0.00001 0.00000 -0.00037 -0.00037 1.88018 A18 1.87489 0.00001 0.00000 0.00064 0.00064 1.87553 A19 1.91645 -0.00038 0.00000 0.00217 0.00214 1.91860 A20 1.90150 -0.00002 0.00000 -0.00522 -0.00522 1.89628 A21 1.96072 0.00063 0.00000 0.00466 0.00464 1.96536 A22 1.85449 0.00006 0.00000 0.00062 0.00063 1.85512 A23 1.90612 0.00011 0.00000 0.00413 0.00411 1.91023 A24 1.92156 -0.00043 0.00000 -0.00660 -0.00660 1.91496 A25 2.06918 -0.00010 0.00000 -0.01530 -0.01534 2.05384 A26 1.94440 -0.00036 0.00000 0.00333 0.00295 1.94734 A27 1.85178 0.00163 0.00000 0.01129 0.01127 1.86305 A28 1.93808 0.00061 0.00000 -0.00953 -0.00954 1.92854 A29 1.89711 -0.00228 0.00000 0.00137 0.00145 1.89856 A30 1.72880 0.00056 0.00000 0.01586 0.01582 1.74462 A31 1.98428 -0.00107 0.00000 0.01764 0.01777 2.00205 A32 2.11266 0.00090 0.00000 0.00230 0.00172 2.11438 A33 1.89654 0.00387 0.00000 0.01813 0.01815 1.91469 A34 2.03177 0.00091 0.00000 -0.01666 -0.01626 2.01550 A35 1.63410 0.00053 0.00000 -0.05033 -0.05033 1.58377 A36 1.69715 -0.00553 0.00000 0.02001 0.01971 1.71685 A37 1.93246 0.00158 0.00000 -0.02053 -0.02050 1.91196 A38 1.96648 0.00066 0.00000 -0.00309 -0.00353 1.96295 A39 1.92163 -0.00485 0.00000 0.02943 0.02961 1.95123 A40 1.88400 -0.00064 0.00000 0.00396 0.00395 1.88795 A41 1.89933 0.00164 0.00000 -0.02316 -0.02313 1.87620 A42 1.85725 0.00173 0.00000 0.01332 0.01309 1.87034 A43 1.53549 0.00169 0.00000 -0.06518 -0.06432 1.47117 A44 2.12944 -0.00526 0.00000 0.00530 0.00530 2.13474 A45 1.94121 0.00039 0.00000 -0.00183 -0.00183 1.93938 A46 1.88567 0.00065 0.00000 0.00944 0.00944 1.89511 A47 1.96646 -0.00151 0.00000 -0.00432 -0.00431 1.96215 A48 1.89510 -0.00079 0.00000 -0.00242 -0.00242 1.89268 A49 1.88824 0.00077 0.00000 0.00254 0.00253 1.89077 A50 1.88526 0.00049 0.00000 -0.00350 -0.00350 1.88176 A51 1.97195 0.00015 0.00000 0.00530 0.00531 1.97725 A52 1.92146 -0.00031 0.00000 -0.00475 -0.00475 1.91670 A53 1.91703 -0.00009 0.00000 -0.00177 -0.00177 1.91525 A54 1.88318 0.00013 0.00000 0.00143 0.00144 1.88462 A55 1.88716 0.00002 0.00000 0.00107 0.00106 1.88823 A56 1.88040 0.00010 0.00000 -0.00143 -0.00145 1.87895 A57 1.91460 0.00015 0.00000 0.00087 0.00086 1.91546 A58 1.97096 -0.00008 0.00000 -0.00003 -0.00003 1.97093 A59 1.91619 0.00003 0.00000 0.00170 0.00170 1.91788 A60 1.89089 -0.00008 0.00000 -0.00140 -0.00140 1.88949 A61 1.87860 0.00001 0.00000 0.00009 0.00009 1.87869 A62 1.89013 -0.00003 0.00000 -0.00128 -0.00128 1.88885 A63 1.91960 -0.00019 0.00000 -0.00596 -0.00596 1.91364 A64 1.92979 -0.00000 0.00000 -0.00011 -0.00011 1.92968 A65 1.96338 0.00007 0.00000 0.00429 0.00429 1.96767 A66 1.88287 -0.00007 0.00000 0.00154 0.00153 1.88441 A67 1.88842 0.00008 0.00000 -0.00104 -0.00103 1.88739 A68 1.87730 0.00012 0.00000 0.00132 0.00132 1.87862 A69 0.81392 0.00712 0.00000 -0.00520 -0.00592 0.80800 A70 2.87756 0.00369 0.00000 0.03253 0.03250 2.91006 A71 2.87328 0.00406 0.00000 0.02508 0.02506 2.89834 D1 3.12008 0.00009 0.00000 0.00856 0.00856 3.12864 D2 -1.03175 0.00007 0.00000 0.00699 0.00698 -1.02477 D3 0.98663 0.00001 0.00000 0.00483 0.00482 0.99145 D4 -1.03417 0.00006 0.00000 0.00080 0.00081 -1.03336 D5 1.09719 0.00004 0.00000 -0.00077 -0.00077 1.09642 D6 3.11557 -0.00002 0.00000 -0.00293 -0.00292 3.11264 D7 0.99493 0.00004 0.00000 0.00404 0.00404 0.99897 D8 3.12629 0.00002 0.00000 0.00246 0.00246 3.12875 D9 -1.13852 -0.00004 0.00000 0.00031 0.00031 -1.13821 D10 -1.04158 -0.00017 0.00000 -0.02606 -0.02605 -1.06763 D11 0.98278 -0.00032 0.00000 -0.02707 -0.02707 0.95572 D12 3.11675 -0.00047 0.00000 -0.03602 -0.03602 3.08073 D13 3.08912 0.00006 0.00000 -0.01777 -0.01777 3.07135 D14 -1.16970 -0.00009 0.00000 -0.01879 -0.01879 -1.18849 D15 0.96427 -0.00023 0.00000 -0.02774 -0.02774 0.93653 D16 1.08456 -0.00008 0.00000 -0.02164 -0.02163 1.06293 D17 3.10893 -0.00023 0.00000 -0.02265 -0.02265 3.08627 D18 -1.04029 -0.00038 0.00000 -0.03160 -0.03160 -1.07190 D19 3.13846 -0.00006 0.00000 -0.00331 -0.00331 3.13516 D20 -1.04672 -0.00005 0.00000 -0.00321 -0.00321 -1.04993 D21 1.03906 -0.00001 0.00000 -0.00185 -0.00186 1.03721 D22 1.00716 -0.00002 0.00000 -0.00081 -0.00081 1.00635 D23 3.10516 -0.00001 0.00000 -0.00071 -0.00071 3.10445 D24 -1.09224 0.00003 0.00000 0.00065 0.00064 -1.09160 D25 -1.01139 0.00001 0.00000 0.00036 0.00036 -1.01103 D26 1.08660 0.00002 0.00000 0.00046 0.00046 1.08707 D27 -3.11080 0.00006 0.00000 0.00181 0.00182 -3.10898 D28 3.04348 0.00059 0.00000 -0.01047 -0.01045 3.03303 D29 0.76189 0.00014 0.00000 0.01545 0.01547 0.77735 D30 -1.10214 -0.00116 0.00000 -0.00984 -0.00985 -1.11199 D31 0.91275 0.00058 0.00000 -0.01925 -0.01925 0.89350 D32 -1.36884 0.00013 0.00000 0.00667 0.00667 -1.36218 D33 3.05032 -0.00117 0.00000 -0.01862 -0.01865 3.03167 D34 -1.11715 0.00069 0.00000 -0.01864 -0.01862 -1.13577 D35 2.88444 0.00024 0.00000 0.00729 0.00729 2.89174 D36 1.02042 -0.00106 0.00000 -0.01800 -0.01802 1.00240 D37 -3.00208 0.00008 0.00000 0.01384 0.01388 -2.98820 D38 0.72923 -0.00146 0.00000 0.01349 0.01340 0.74263 D39 -1.20832 0.00226 0.00000 -0.02812 -0.02814 -1.23646 D40 -0.71764 0.00009 0.00000 -0.00620 -0.00610 -0.72374 D41 3.01366 -0.00144 0.00000 -0.00655 -0.00658 3.00708 D42 1.07612 0.00228 0.00000 -0.04815 -0.04812 1.02800 D43 1.16644 -0.00013 0.00000 0.00855 0.00860 1.17504 D44 -1.38544 -0.00166 0.00000 0.00820 0.00812 -1.37732 D45 2.96020 0.00205 0.00000 -0.03341 -0.03342 2.92678 D46 -1.48285 0.00077 0.00000 -0.03982 -0.03956 -1.52241 D47 0.84922 -0.00118 0.00000 -0.05606 -0.05602 0.79320 D48 2.84455 0.00015 0.00000 -0.05242 -0.05271 2.79184 D49 0.84104 -0.00062 0.00000 -0.00649 -0.00657 0.83447 D50 2.95288 0.00014 0.00000 -0.01821 -0.01827 2.93461 D51 -1.26006 -0.00052 0.00000 0.01648 0.01666 -1.24340 D52 -1.69574 -0.00157 0.00000 -0.01792 -0.01791 -1.71365 D53 0.41610 -0.00080 0.00000 -0.02964 -0.02962 0.38648 D54 2.48635 -0.00147 0.00000 0.00505 0.00531 2.49166 D55 2.88195 0.00052 0.00000 0.03201 0.03206 2.91401 D56 -1.28939 0.00129 0.00000 0.02029 0.02035 -1.26904 D57 0.78086 0.00062 0.00000 0.05498 0.05528 0.83614 D58 1.83948 0.00130 0.00000 0.01756 0.01822 1.85771 D59 -2.41021 0.00128 0.00000 0.02041 0.02082 -2.38938 D60 -0.36441 0.00155 0.00000 -0.00264 -0.00218 -0.36658 D61 -0.64805 0.00061 0.00000 -0.00913 -0.00939 -0.65745 D62 -2.76901 0.00064 0.00000 0.01262 0.01265 -2.75636 D63 1.48805 -0.00034 0.00000 0.01248 0.01283 1.50087 D64 0.48525 0.00591 0.00000 0.01673 0.01707 0.50233 D65 1.46310 -0.00019 0.00000 -0.01570 -0.01570 1.44740 D66 -2.74179 -0.00052 0.00000 -0.01384 -0.01383 -2.75562 D67 -0.66052 -0.00040 0.00000 -0.01457 -0.01458 -0.67510 D68 3.08853 0.00066 0.00000 0.01872 0.01872 3.10724 D69 -1.08797 0.00072 0.00000 0.02076 0.02076 -1.06722 D70 0.97989 0.00059 0.00000 0.01504 0.01504 0.99493 D71 1.01588 0.00013 0.00000 0.00974 0.00974 1.02562 D72 3.12256 0.00019 0.00000 0.01179 0.01178 3.13435 D73 -1.09276 0.00006 0.00000 0.00606 0.00607 -1.08670 D74 -1.02609 -0.00044 0.00000 0.01382 0.01382 -1.01227 D75 1.08060 -0.00039 0.00000 0.01587 0.01586 1.09646 D76 -3.13473 -0.00051 0.00000 0.01014 0.01014 -3.12458 D77 1.06397 -0.00049 0.00000 -0.00132 -0.00132 1.06265 D78 -3.10821 -0.00055 0.00000 -0.00251 -0.00251 -3.11072 D79 -0.99704 -0.00062 0.00000 -0.00297 -0.00297 -1.00001 D80 -3.11190 -0.00010 0.00000 0.00060 0.00060 -3.11130 D81 -1.00089 -0.00015 0.00000 -0.00059 -0.00059 -1.00148 D82 1.11028 -0.00022 0.00000 -0.00105 -0.00105 1.10923 D83 -1.06802 0.00066 0.00000 0.00040 0.00040 -1.06762 D84 1.04299 0.00061 0.00000 -0.00080 -0.00079 1.04220 D85 -3.12903 0.00054 0.00000 -0.00125 -0.00125 -3.13028 D86 -0.92764 -0.00005 0.00000 -0.00947 -0.00948 -0.93712 D87 1.15000 -0.00026 0.00000 -0.01139 -0.01140 1.13861 D88 -3.03394 -0.00006 0.00000 -0.00687 -0.00687 -3.04081 D89 -3.08102 -0.00009 0.00000 -0.00607 -0.00608 -3.08710 D90 -1.00338 -0.00030 0.00000 -0.00799 -0.00799 -1.01137 D91 1.09587 -0.00010 0.00000 -0.00347 -0.00347 1.09240 D92 1.15386 0.00017 0.00000 -0.00269 -0.00269 1.15117 D93 -3.05168 -0.00005 0.00000 -0.00461 -0.00461 -3.05628 D94 -0.95243 0.00016 0.00000 -0.00009 -0.00008 -0.95251 Item Value Threshold Converged? Maximum Force 0.045941 0.000450 NO RMS Force 0.003556 0.000300 NO Maximum Displacement 0.204909 0.001800 NO RMS Displacement 0.059622 0.001200 NO Predicted change in Energy=-4.103829D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153928 -0.074710 -0.161711 2 6 0 0.419483 -0.117020 1.347853 3 6 0 1.909054 -0.178793 1.702429 4 1 0 2.064585 -0.201357 2.787754 5 1 0 2.379880 -1.075230 1.279512 6 1 0 2.445127 0.692688 1.306171 7 1 0 -0.028468 0.770828 1.817851 8 1 0 -0.096926 -0.983999 1.785540 9 6 0 -1.337182 -0.031081 -0.518203 10 1 0 -1.840181 -0.936538 -0.141355 11 1 0 -1.799404 0.819335 0.005316 12 6 0 -1.578533 0.096539 -2.023931 13 6 0 -2.937929 0.009622 -2.493560 14 1 0 -3.042711 -0.044388 -3.573562 15 6 0 -4.034134 0.690964 -1.783865 16 1 0 -3.744569 1.730278 -1.570712 17 1 0 -4.960575 0.707288 -2.363570 18 1 0 -4.259284 0.211386 -0.830977 19 1 0 -0.930498 -0.580340 -2.595337 20 1 0 0.637610 0.801502 -0.611882 21 1 0 0.613103 -0.956189 -0.635852 22 1 0 -1.103394 1.194556 -2.371855 23 8 0 -0.127998 2.233609 -2.740778 24 6 0 -0.448876 3.580249 -2.749151 25 6 0 -0.337030 4.191188 -1.325113 26 1 0 -0.551443 5.269670 -1.296520 27 1 0 -1.039815 3.687696 -0.647630 28 1 0 0.675954 4.032598 -0.932103 29 6 0 0.547731 4.320316 -3.680538 30 1 0 0.464225 3.925908 -4.700995 31 1 0 0.375900 5.405746 -3.715579 32 1 0 1.575902 4.146602 -3.340110 33 6 0 -1.881439 3.843759 -3.281916 34 1 0 -2.001779 3.372319 -4.264910 35 1 0 -2.629867 3.411761 -2.605318 36 1 0 -2.105610 4.914751 -3.386291 37 35 0 -3.728037 -2.247108 -2.272710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533328 0.000000 3 C 2.562483 1.532436 0.000000 4 H 3.516532 2.187873 1.096644 0.000000 5 H 2.834260 2.183116 1.097331 1.771400 0.000000 6 H 2.827220 2.181879 1.097212 1.771783 1.769322 7 H 2.160293 1.099924 2.160809 2.503343 3.081863 8 H 2.163683 1.099955 2.163151 2.507806 2.529616 9 C 1.533753 2.564259 3.935870 4.746616 4.258941 10 H 2.172471 2.827620 4.246231 4.936331 4.454999 11 H 2.154697 2.757286 4.198704 4.869721 4.762286 12 C 2.549237 3.925125 5.111246 6.042629 5.287231 13 C 3.873527 5.103402 6.413663 7.277496 6.609998 14 H 4.675483 6.017673 7.236997 8.159378 7.349793 15 C 4.556039 5.504107 6.944941 7.674002 7.324158 16 H 4.521232 5.410163 6.805987 7.514899 7.314611 17 H 5.622975 6.587805 8.031768 8.758690 8.386400 18 H 4.472830 5.171655 6.679730 7.297732 7.084353 19 H 2.711858 4.193550 5.166729 6.171857 5.120349 20 H 1.097429 2.175275 2.816662 3.820930 3.183551 21 H 1.101208 2.162586 2.784132 3.794423 2.608503 22 H 2.841941 4.227956 5.249831 6.213391 5.533318 23 O 3.472665 4.747852 5.450813 6.426597 5.779325 24 C 4.518511 5.586527 6.285443 7.160680 6.775357 25 C 4.448868 5.126179 5.771277 6.479034 6.473085 26 H 5.508878 6.078802 6.688311 7.311432 7.448916 27 H 3.977039 4.537330 5.400773 6.046809 6.172006 28 H 4.211412 4.741656 5.118312 5.804482 5.821040 29 C 5.643888 6.707541 7.146434 8.036490 7.554520 30 H 6.058575 7.275701 7.742089 8.699243 8.027925 31 H 6.535644 7.492742 7.930476 8.751263 8.424365 32 H 5.472084 6.441488 6.651859 7.529560 7.018177 33 C 5.406736 6.512817 7.442612 8.293068 7.947448 34 H 5.776272 7.038544 7.969576 8.890812 8.349865 35 H 5.086866 6.113787 7.214608 8.011100 7.766760 36 H 6.355954 7.355742 8.243591 9.037916 8.818685 37 Br 4.923950 5.903193 7.201143 7.959137 7.162279 6 7 8 9 10 6 H 0.000000 7 H 2.527171 0.000000 8 H 3.082711 1.756459 0.000000 9 C 4.261226 2.795163 2.784514 0.000000 10 H 4.807658 3.167947 2.598868 1.102213 0.000000 11 H 4.441206 2.534531 3.052809 1.100422 1.762460 12 C 5.256883 4.197220 4.227860 1.530280 2.163285 13 C 6.624336 5.256678 5.231566 2.542850 2.762814 14 H 7.380477 6.230375 6.187123 3.499175 3.744604 15 C 7.178380 5.387401 5.572051 3.065419 3.187480 16 H 6.904013 5.119796 5.651285 3.163175 3.575145 17 H 8.265086 6.466375 6.612916 4.132741 4.168605 18 H 7.053239 5.022855 5.059678 2.948779 2.765027 19 H 5.313869 4.702716 4.477708 2.186679 2.641292 20 H 2.637780 2.519564 3.078180 2.145175 3.062945 21 H 3.137923 3.068364 2.523500 2.161777 2.502702 22 H 5.135343 4.346107 4.800314 2.234474 3.171679 23 O 5.037183 4.788605 5.553515 3.395702 4.442792 24 C 5.758376 5.378391 6.443574 4.336811 5.397935 25 C 5.186864 4.655351 6.042878 4.413498 5.473054 26 H 6.058234 5.496580 6.986706 5.414899 6.443002 27 H 4.993219 3.950891 5.351083 3.732892 4.720217 28 H 4.392590 4.324073 5.757532 4.553847 5.625703 29 C 6.451904 6.569867 7.643909 5.699818 6.772182 30 H 7.103783 7.258969 8.154583 6.033124 7.052942 31 H 7.191147 7.229442 8.444804 6.535821 7.609906 32 H 5.854315 6.369805 7.442695 5.822565 6.909412 33 C 7.049750 6.235707 7.222939 4.790482 5.719797 34 H 7.615270 6.903745 7.695058 5.105158 5.966244 35 H 6.960508 5.771155 6.709555 4.228505 5.059884 36 H 7.781660 6.969198 8.098019 5.768680 6.696092 37 Br 7.717431 6.287085 5.590153 3.702061 3.134369 11 12 13 14 15 11 H 0.000000 12 C 2.165425 0.000000 13 C 2.862911 1.440855 0.000000 14 H 3.885898 2.136594 1.086416 0.000000 15 C 2.865600 2.537902 1.472942 2.174092 0.000000 16 H 2.664085 2.750676 2.112575 2.766488 1.099752 17 H 3.951858 3.453488 2.143533 2.388996 1.092986 18 H 2.668333 2.936453 2.133277 3.011186 1.090267 19 H 3.078552 1.097551 2.094801 2.388642 3.450689 20 H 2.514019 2.720689 4.117314 4.799151 4.817775 21 H 3.063295 2.799692 4.122342 4.777709 5.062397 22 H 2.505228 1.245973 2.187328 2.596158 3.031266 23 O 3.512094 2.680483 3.592067 3.791880 4.307358 24 C 4.127186 3.733404 4.360057 4.532729 4.704659 25 C 3.908705 4.335415 5.061170 5.506028 5.111810 26 H 4.801840 5.324033 5.898842 6.295281 5.773317 27 H 3.038225 3.883404 4.531945 5.147924 4.386043 28 H 4.163078 4.665551 5.628734 6.117810 5.837546 29 C 5.599235 5.010552 5.669288 5.652730 6.145164 30 H 6.076527 5.099372 5.637794 5.415991 6.261768 31 H 6.293820 5.905011 6.449260 6.435141 6.738626 32 H 5.801317 5.299603 6.181095 6.241033 6.770217 33 C 4.467636 3.964333 4.054416 4.068329 4.101021 34 H 4.979309 3.991472 3.914306 3.638048 4.180396 35 H 3.771704 3.526189 3.417886 3.612881 3.170093 36 H 5.326274 5.034779 5.054703 5.050376 4.911960 37 Br 4.279264 3.189819 2.401224 2.648370 2.994150 16 17 18 19 20 16 H 0.000000 17 H 1.775895 0.000000 18 H 1.766117 1.756863 0.000000 19 H 3.782566 4.237124 3.849755 0.000000 20 H 4.580991 5.866598 4.937187 2.881414 0.000000 21 H 5.203881 6.067789 5.014127 2.522608 1.758026 22 H 2.811518 3.887846 3.646995 1.797246 2.506610 23 O 3.834317 5.081903 4.980386 2.929756 2.677552 24 C 3.958877 5.362650 5.435793 4.191196 3.670123 25 C 4.210431 5.881592 5.609552 4.973244 3.598415 26 H 4.774782 6.433846 6.288963 6.004434 4.674088 27 H 3.463995 5.215328 4.741659 4.692722 3.338435 28 H 5.024891 6.699049 6.242473 5.160062 3.247151 29 C 5.439072 6.717872 6.936187 5.232519 4.669773 30 H 5.686248 6.726926 7.147465 5.165784 5.149060 31 H 5.923495 7.237499 7.535730 6.228551 5.558821 32 H 6.105474 7.450372 7.472019 5.401917 4.417387 33 C 3.296405 4.490200 4.985518 4.576935 4.767601 34 H 3.604486 4.412704 5.184565 4.422514 5.188457 35 H 2.267236 3.578382 4.005707 4.338759 4.632887 36 H 4.015394 5.186476 5.769713 5.674727 5.669340 37 Br 4.038895 3.202478 2.899140 3.272374 5.577747 21 22 23 24 25 21 H 0.000000 22 H 3.253579 0.000000 23 O 3.892911 1.472118 0.000000 24 C 5.115966 2.502454 1.384367 0.000000 25 C 5.279519 3.265392 2.424854 1.553589 0.000000 26 H 6.368201 4.250594 3.388637 2.230426 1.099962 27 H 4.929295 3.031953 2.706853 2.185668 1.098360 28 H 4.997971 3.646018 2.674698 2.184382 1.098064 29 C 6.092282 3.769514 2.386232 1.551903 2.519424 30 H 6.354717 3.916964 2.656512 2.182414 3.479793 31 H 7.072143 4.661333 3.356576 2.224113 2.774481 32 H 5.854782 4.102526 2.630973 2.183967 2.778760 33 C 6.021952 2.907205 2.441305 1.550972 2.516940 34 H 6.224440 3.022152 2.670336 2.179970 3.476254 35 H 5.785728 2.701966 2.768707 2.192213 2.739258 36 H 7.030239 3.984139 3.393547 2.220723 2.810672 37 Br 4.815732 4.329392 5.766818 6.703580 7.338156 26 27 28 29 30 26 H 0.000000 27 H 1.778260 0.000000 28 H 1.780351 1.773061 0.000000 29 C 2.791594 3.481241 2.766427 0.000000 30 H 3.798385 4.329971 3.776342 1.097208 0.000000 31 H 2.594287 3.790548 3.118222 1.099505 1.780103 32 H 3.156444 3.781801 2.573208 1.096907 1.771028 33 C 2.782788 2.769865 3.478152 2.507363 2.742749 34 H 3.809824 3.756268 4.325948 2.782119 2.564724 35 H 3.079712 2.537114 3.756799 3.475441 3.772216 36 H 2.628411 3.184627 3.812917 2.734986 3.051280 37 Br 8.218617 6.714859 7.786340 7.962112 7.847150 31 32 33 34 35 31 H 0.000000 32 H 1.779446 0.000000 33 C 2.779108 3.471067 0.000000 34 H 3.176468 3.775523 1.096820 0.000000 35 H 3.774028 4.332252 1.097521 1.774907 0.000000 36 H 2.550960 3.761080 1.099168 1.778159 1.773060 37 Br 8.802860 8.375598 6.444152 6.206995 5.774029 36 37 36 H 0.000000 37 Br 7.427285 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427055 2.317141 -0.300263 2 6 0 -0.540123 3.595102 0.539455 3 6 0 -1.332611 4.709689 -0.151934 4 1 0 -1.400322 5.605796 0.476586 5 1 0 -0.861430 5.001614 -1.098983 6 1 0 -2.355108 4.383408 -0.379783 7 1 0 -1.017109 3.353932 1.500784 8 1 0 0.467593 3.961187 0.785206 9 6 0 0.381254 1.207203 0.383164 10 1 0 1.412974 1.550532 0.563587 11 1 0 -0.056713 1.011857 1.373595 12 6 0 0.410319 -0.086985 -0.432919 13 6 0 1.251379 -1.157290 0.039445 14 1 0 1.353440 -1.992010 -0.648396 15 6 0 1.312251 -1.503765 1.469763 16 1 0 0.292154 -1.581594 1.873247 17 1 0 1.822745 -2.453608 1.648119 18 1 0 1.836587 -0.743062 2.048628 19 1 0 0.599932 0.110303 -1.495813 20 1 0 -1.423856 1.920101 -0.530691 21 1 0 0.038317 2.559075 -1.268537 22 1 0 -0.764236 -0.497916 -0.496208 23 8 0 -2.173683 -0.623320 -0.902243 24 6 0 -3.101514 -1.321709 -0.148680 25 6 0 -3.665907 -0.441566 1.000427 26 1 0 -4.433037 -0.951135 1.601897 27 1 0 -2.851701 -0.140917 1.673534 28 1 0 -4.108523 0.472947 0.583894 29 6 0 -4.277559 -1.736349 -1.072474 30 1 0 -3.906967 -2.385469 -1.875698 31 1 0 -5.074648 -2.271816 -0.536903 32 1 0 -4.716406 -0.846413 -1.540057 33 6 0 -2.507854 -2.612983 0.472364 34 1 0 -2.052854 -3.225590 -0.315482 35 1 0 -1.726700 -2.365664 1.202558 36 1 0 -3.263506 -3.223250 0.986887 37 35 0 3.558953 -0.573619 -0.277260 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5017089 0.2564277 0.1844049 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1128.1811186643 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000541 0.000279 0.003546 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= 21258732. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 5.03D-15 for 1849 1236. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1019. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2656 2655. Error on total polarization charges = 0.00998 SCF Done: E(RB3LYP) = -3080.64026028 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0068 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 -0.000240630 0.000038043 -0.000288850 2 6 0.000137598 0.000363634 0.000009260 3 6 0.000087546 -0.000053332 -0.000108224 4 1 0.000000687 -0.000009409 -0.000026405 5 1 0.000002978 -0.000020720 -0.000015089 6 1 0.000004522 -0.000014172 -0.000006747 7 1 -0.000048498 -0.000081316 -0.000013085 8 1 0.000050036 -0.000039437 -0.000093887 9 6 -0.000279290 0.000176391 0.000108992 10 1 0.000292600 -0.000047313 -0.000195287 11 1 -0.000261501 -0.000157052 0.000106081 12 6 0.000421421 -0.001700393 0.000365172 13 6 0.014152029 -0.009843694 -0.008993560 14 1 0.000391673 0.000691899 -0.000460704 15 6 -0.015713338 0.011538243 0.008891463 16 1 -0.000293095 0.000821731 -0.000618085 17 1 0.000045517 -0.000368547 -0.000825337 18 1 0.001232586 0.001193343 0.003056090 19 1 0.000471156 -0.000288551 0.000409448 20 1 0.000216657 0.000336744 0.000159481 21 1 -0.000092080 -0.000140341 0.000230616 22 1 -0.001169493 0.001129937 0.000138608 23 8 0.000182969 -0.000618853 -0.001650049 24 6 -0.000141927 0.000371529 0.002031554 25 6 0.000025701 -0.000128544 -0.000383603 26 1 -0.000019827 -0.000006299 0.000007745 27 1 0.000108219 0.000054959 -0.000097475 28 1 -0.000289906 -0.000021590 -0.000138569 29 6 0.000206391 -0.000209013 0.000186301 30 1 0.000015350 -0.000021211 -0.000014860 31 1 -0.000045527 0.000007499 -0.000030304 32 1 0.000223171 -0.000086785 0.000202952 33 6 -0.000070093 -0.000251161 0.000040438 34 1 -0.000364510 -0.000305332 -0.000179867 35 1 0.000068199 -0.000154177 -0.000293084 36 1 0.000025121 0.000033475 0.000101292 37 35 0.000667586 -0.002190186 -0.001612424 ------------------------------------------------------------------- Cartesian Forces: Max 0.015713338 RMS 0.002808906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018073399 RMS 0.001431635 Search for a saddle point. Step number 7 out of a maximum of 212 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 --- -0.02860 0.00214 0.00243 0.00261 0.00268 Eigenvalues --- 0.00361 0.00379 0.00393 0.00583 0.00667 Eigenvalues --- 0.01335 0.01891 0.02512 0.02599 0.02947 Eigenvalues --- 0.03177 0.03338 0.03418 0.03637 0.03970 Eigenvalues --- 0.03991 0.04038 0.04142 0.04259 0.04527 Eigenvalues --- 0.04574 0.04588 0.04660 0.04716 0.04722 Eigenvalues --- 0.04760 0.04865 0.04918 0.05261 0.05907 Eigenvalues --- 0.06061 0.06217 0.06393 0.06533 0.07107 Eigenvalues --- 0.07298 0.07459 0.07596 0.07682 0.09577 Eigenvalues --- 0.09853 0.10612 0.11026 0.11448 0.11833 Eigenvalues --- 0.11974 0.12151 0.12306 0.12385 0.12494 Eigenvalues --- 0.13257 0.13543 0.13611 0.13910 0.14334 Eigenvalues --- 0.14581 0.15493 0.15891 0.16134 0.16589 Eigenvalues --- 0.17318 0.17747 0.18068 0.20017 0.20288 Eigenvalues --- 0.22703 0.24214 0.24352 0.25612 0.27849 Eigenvalues --- 0.28438 0.29424 0.31169 0.31937 0.32266 Eigenvalues --- 0.32413 0.32634 0.32695 0.32735 0.32878 Eigenvalues --- 0.32946 0.33018 0.33110 0.33240 0.33264 Eigenvalues --- 0.33334 0.33341 0.33382 0.33515 0.33709 Eigenvalues --- 0.33789 0.33882 0.33982 0.34107 0.34271 Eigenvalues --- 0.34478 0.38554 0.44785 0.78150 1.66276 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.64802 -0.46002 -0.37383 0.15618 0.11958 D44 D54 D53 R14 D52 1 0.11193 0.10604 0.10410 0.10397 0.10237 RFO step: Lambda0=6.244046634D-07 Lambda=-2.62014884D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09352124 RMS(Int)= 0.00286774 Iteration 2 RMS(Cart)= 0.00400210 RMS(Int)= 0.00015583 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00015580 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89757 -0.00022 0.00000 -0.00078 -0.00078 2.89679 R2 2.89837 0.00008 0.00000 0.00202 0.00202 2.90039 R3 2.07384 0.00030 0.00000 -0.00050 -0.00050 2.07334 R4 2.08098 -0.00002 0.00000 0.00021 0.00021 2.08119 R5 2.89589 0.00005 0.00000 0.00085 0.00085 2.89673 R6 2.07855 -0.00006 0.00000 -0.00030 -0.00030 2.07825 R7 2.07861 -0.00003 0.00000 0.00013 0.00013 2.07874 R8 2.07236 -0.00003 0.00000 -0.00005 -0.00005 2.07230 R9 2.07365 0.00003 0.00000 0.00013 0.00013 2.07379 R10 2.07343 -0.00000 0.00000 -0.00001 -0.00001 2.07342 R11 2.08288 -0.00016 0.00000 -0.00009 -0.00009 2.08279 R12 2.07950 0.00004 0.00000 -0.00006 -0.00006 2.07944 R13 2.89181 -0.00020 0.00000 -0.00075 -0.00075 2.89106 R14 2.72282 -0.00039 0.00000 -0.00195 -0.00195 2.72087 R15 2.07407 0.00024 0.00000 0.00120 0.00120 2.07527 R16 2.35455 -0.00064 0.00000 0.04034 0.04034 2.39488 R17 2.05303 0.00038 0.00000 0.00192 0.00192 2.05495 R18 2.78346 0.01807 0.00000 0.06022 0.06029 2.84374 R19 4.53766 -0.00130 0.00000 -0.04114 -0.04113 4.49652 R20 2.07823 0.00058 0.00000 -0.00244 -0.00244 2.07579 R21 2.06544 0.00039 0.00000 0.00236 0.00236 2.06780 R22 2.06031 0.00160 0.00000 0.00472 0.00509 2.06539 R23 5.47858 0.00464 0.00000 0.22986 0.22969 5.70827 R24 2.78190 -0.00095 0.00000 -0.07170 -0.07170 2.71020 R25 2.61607 -0.00062 0.00000 0.00509 0.00509 2.62117 R26 2.93586 -0.00061 0.00000 -0.00592 -0.00592 2.92994 R27 2.93267 -0.00011 0.00000 -0.00167 -0.00167 2.93100 R28 2.93091 0.00032 0.00000 -0.00158 -0.00158 2.92933 R29 2.07863 -0.00000 0.00000 -0.00064 -0.00064 2.07798 R30 2.07560 -0.00015 0.00000 -0.00111 -0.00111 2.07449 R31 2.07504 -0.00031 0.00000 -0.00187 -0.00187 2.07317 R32 2.07342 0.00002 0.00000 -0.00045 -0.00045 2.07297 R33 2.07776 0.00002 0.00000 0.00030 0.00030 2.07807 R34 2.07285 0.00028 0.00000 0.00172 0.00172 2.07457 R35 2.07269 0.00033 0.00000 0.00258 0.00258 2.07527 R36 2.07401 -0.00016 0.00000 -0.00224 -0.00224 2.07177 R37 2.07713 0.00002 0.00000 -0.00009 -0.00009 2.07703 A1 1.98012 0.00074 0.00000 0.01006 0.01006 1.99018 A2 1.92788 -0.00042 0.00000 -0.00549 -0.00553 1.92235 A3 1.90666 -0.00030 0.00000 -0.00595 -0.00595 1.90072 A4 1.88644 -0.00007 0.00000 0.00318 0.00319 1.88963 A5 1.90506 -0.00022 0.00000 -0.00498 -0.00495 1.90011 A6 1.85325 0.00023 0.00000 0.00280 0.00279 1.85604 A7 1.97932 -0.00033 0.00000 -0.00564 -0.00564 1.97368 A8 1.90485 0.00011 0.00000 0.00270 0.00270 1.90755 A9 1.90942 0.00004 0.00000 0.00095 0.00094 1.91036 A10 1.90661 0.00015 0.00000 0.00271 0.00272 1.90932 A11 1.90976 0.00008 0.00000 -0.00064 -0.00065 1.90911 A12 1.84938 -0.00004 0.00000 0.00033 0.00033 1.84971 A13 1.94731 0.00002 0.00000 0.00120 0.00120 1.94851 A14 1.93994 -0.00002 0.00000 -0.00110 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0.00052 0.00000 -0.01829 -0.01811 1.89659 A34 2.01550 0.00022 0.00000 -0.01496 -0.01524 2.00026 A35 1.58377 0.00053 0.00000 0.00855 0.00868 1.59245 A36 1.71685 -0.00106 0.00000 0.04111 0.04103 1.75788 A37 1.91196 0.00119 0.00000 -0.00312 -0.00323 1.90873 A38 1.96295 -0.00042 0.00000 -0.02466 -0.02520 1.93775 A39 1.95123 -0.00325 0.00000 0.01016 0.01079 1.96203 A40 1.88795 -0.00032 0.00000 -0.01002 -0.01028 1.87767 A41 1.87620 0.00116 0.00000 0.01790 0.01748 1.89368 A42 1.87034 0.00177 0.00000 0.01118 0.01120 1.88154 A43 1.47117 0.00140 0.00000 -0.06247 -0.06172 1.40945 A44 2.13474 -0.00279 0.00000 -0.02168 -0.02168 2.11306 A45 1.93938 0.00042 0.00000 0.00780 0.00779 1.94717 A46 1.89511 -0.00016 0.00000 -0.00906 -0.00905 1.88607 A47 1.96215 -0.00053 0.00000 -0.00438 -0.00438 1.95777 A48 1.89268 -0.00032 0.00000 -0.00377 -0.00377 1.88890 A49 1.89077 0.00002 0.00000 0.00130 0.00131 1.89208 A50 1.88176 0.00058 0.00000 0.00813 0.00812 1.88989 A51 1.97725 0.00004 0.00000 -0.00209 -0.00209 1.97517 A52 1.91670 -0.00001 0.00000 0.00053 0.00053 1.91723 A53 1.91525 -0.00008 0.00000 0.00054 0.00054 1.91580 A54 1.88462 -0.00000 0.00000 0.00116 0.00116 1.88578 A55 1.88823 0.00004 0.00000 0.00078 0.00078 1.88901 A56 1.87895 0.00001 0.00000 -0.00088 -0.00088 1.87807 A57 1.91546 0.00003 0.00000 0.00173 0.00173 1.91719 A58 1.97093 0.00000 0.00000 -0.00029 -0.00029 1.97064 A59 1.91788 -0.00018 0.00000 -0.00376 -0.00376 1.91413 A60 1.88949 -0.00000 0.00000 -0.00013 -0.00013 1.88936 A61 1.87869 0.00007 0.00000 0.00203 0.00204 1.88073 A62 1.88885 0.00008 0.00000 0.00057 0.00057 1.88942 A63 1.91364 0.00036 0.00000 0.00554 0.00554 1.91919 A64 1.92968 0.00001 0.00000 -0.00187 -0.00187 1.92781 A65 1.96767 -0.00010 0.00000 -0.00139 -0.00140 1.96627 A66 1.88441 -0.00033 0.00000 -0.00410 -0.00409 1.88032 A67 1.88739 -0.00000 0.00000 0.00301 0.00301 1.89039 A68 1.87862 0.00005 0.00000 -0.00138 -0.00139 1.87723 A69 0.80800 0.00233 0.00000 -0.01254 -0.01360 0.79440 A70 2.91006 -0.00104 0.00000 -0.03950 -0.03951 2.87055 A71 2.89834 0.00094 0.00000 -0.02477 -0.02479 2.87355 D1 3.12864 -0.00008 0.00000 -0.00564 -0.00564 3.12300 D2 -1.02477 -0.00003 0.00000 -0.00403 -0.00403 -1.02879 D3 0.99145 0.00001 0.00000 -0.00160 -0.00160 0.98985 D4 -1.03336 0.00005 0.00000 0.00151 0.00150 -1.03186 D5 1.09642 0.00010 0.00000 0.00313 0.00311 1.09953 D6 3.11264 0.00014 0.00000 0.00555 0.00554 3.11818 D7 0.99897 -0.00009 0.00000 -0.00176 -0.00175 0.99722 D8 3.12875 -0.00004 0.00000 -0.00015 -0.00014 3.12861 D9 -1.13821 0.00000 0.00000 0.00227 0.00229 -1.13593 D10 -1.06763 -0.00012 0.00000 -0.02709 -0.02706 -1.09469 D11 0.95572 0.00004 0.00000 -0.02461 -0.02459 0.93113 D12 3.08073 0.00000 0.00000 -0.01861 -0.01862 3.06212 D13 3.07135 -0.00004 0.00000 -0.02911 -0.02910 3.04225 D14 -1.18849 0.00012 0.00000 -0.02662 -0.02664 -1.21512 D15 0.93653 0.00009 0.00000 -0.02063 -0.02066 0.91587 D16 1.06293 -0.00016 0.00000 -0.03152 -0.03150 1.03143 D17 3.08627 0.00000 0.00000 -0.02903 -0.02903 3.05724 D18 -1.07190 -0.00003 0.00000 -0.02304 -0.02306 -1.09495 D19 3.13516 0.00006 0.00000 0.00060 0.00059 3.13575 D20 -1.04993 0.00005 0.00000 0.00063 0.00063 -1.04931 D21 1.03721 0.00004 0.00000 -0.00036 -0.00036 1.03684 D22 1.00635 0.00003 0.00000 -0.00101 -0.00101 1.00535 D23 3.10445 0.00002 0.00000 -0.00097 -0.00097 3.10348 D24 -1.09160 0.00001 0.00000 -0.00196 -0.00196 -1.09356 D25 -1.01103 -0.00006 0.00000 -0.00256 -0.00256 -1.01359 D26 1.08707 -0.00006 0.00000 -0.00253 -0.00253 1.08454 D27 -3.10898 -0.00008 0.00000 -0.00351 -0.00351 -3.11250 D28 3.03303 0.00079 0.00000 0.01606 0.01604 3.04907 D29 0.77735 0.00007 0.00000 0.00680 0.00682 0.78418 D30 -1.11199 -0.00017 0.00000 0.01575 0.01575 -1.09623 D31 0.89350 0.00084 0.00000 0.02728 0.02726 0.92076 D32 -1.36218 0.00011 0.00000 0.01802 0.01804 -1.34414 D33 3.03167 -0.00013 0.00000 0.02697 0.02697 3.05864 D34 -1.13577 0.00069 0.00000 0.02193 0.02190 -1.11387 D35 2.89174 -0.00003 0.00000 0.01267 0.01268 2.90442 D36 1.00240 -0.00027 0.00000 0.02162 0.02161 1.02401 D37 -2.98820 -0.00023 0.00000 -0.01019 -0.01026 -2.99846 D38 0.74263 -0.00039 0.00000 0.02767 0.02765 0.77029 D39 -1.23646 0.00060 0.00000 -0.00944 -0.00938 -1.24584 D40 -0.72374 -0.00004 0.00000 -0.01097 -0.01102 -0.73476 D41 3.00708 -0.00020 0.00000 0.02690 0.02690 3.03398 D42 1.02800 0.00078 0.00000 -0.01021 -0.01013 1.01786 D43 1.17504 0.00014 0.00000 -0.01157 -0.01164 1.16340 D44 -1.37732 -0.00002 0.00000 0.02630 0.02628 -1.35104 D45 2.92678 0.00097 0.00000 -0.01082 -0.01075 2.91603 D46 -1.52241 -0.00005 0.00000 -0.04006 -0.03990 -1.56230 D47 0.79320 -0.00011 0.00000 -0.02340 -0.02339 0.76980 D48 2.79184 0.00056 0.00000 -0.01978 -0.01995 2.77188 D49 0.83447 0.00035 0.00000 0.07994 0.08002 0.91450 D50 2.93461 0.00049 0.00000 0.04902 0.04917 2.98378 D51 -1.24340 0.00016 0.00000 0.05328 0.05335 -1.19005 D52 -1.71365 0.00031 0.00000 0.11311 0.11294 -1.60071 D53 0.38648 0.00046 0.00000 0.08219 0.08209 0.46857 D54 2.49166 0.00012 0.00000 0.08644 0.08627 2.57793 D55 2.91401 0.00019 0.00000 0.08614 0.08651 3.00051 D56 -1.26904 0.00034 0.00000 0.05522 0.05566 -1.21339 D57 0.83614 0.00000 0.00000 0.05948 0.05983 0.89597 D58 1.85771 0.00004 0.00000 0.00099 0.00104 1.85875 D59 -2.38938 0.00016 0.00000 0.00176 0.00155 -2.38784 D60 -0.36658 0.00038 0.00000 -0.00844 -0.00820 -0.37478 D61 -0.65745 0.00086 0.00000 -0.00224 -0.00150 -0.65895 D62 -2.75636 0.00058 0.00000 -0.01606 -0.01578 -2.77214 D63 1.50087 -0.00052 0.00000 -0.01896 -0.01848 1.48240 D64 0.50233 0.00260 0.00000 0.02281 0.02329 0.52562 D65 1.44740 -0.00051 0.00000 -0.05623 -0.05622 1.39118 D66 -2.75562 -0.00076 0.00000 -0.06189 -0.06192 -2.81754 D67 -0.67510 -0.00047 0.00000 -0.06045 -0.06043 -0.73554 D68 3.10724 0.00008 0.00000 0.00518 0.00517 3.11241 D69 -1.06722 0.00009 0.00000 0.00563 0.00562 -1.06160 D70 0.99493 0.00005 0.00000 0.00520 0.00519 1.00012 D71 1.02562 0.00023 0.00000 0.01401 0.01401 1.03963 D72 3.13435 0.00024 0.00000 0.01446 0.01446 -3.13438 D73 -1.08670 0.00020 0.00000 0.01403 0.01403 -1.07266 D74 -1.01227 -0.00030 0.00000 0.00571 0.00573 -1.00654 D75 1.09646 -0.00028 0.00000 0.00616 0.00618 1.10263 D76 -3.12458 -0.00032 0.00000 0.00573 0.00574 -3.11884 D77 1.06265 -0.00024 0.00000 -0.00858 -0.00860 1.05404 D78 -3.11072 -0.00022 0.00000 -0.00772 -0.00774 -3.11847 D79 -1.00001 -0.00023 0.00000 -0.00985 -0.00987 -1.00988 D80 -3.11130 -0.00001 0.00000 -0.00672 -0.00671 -3.11801 D81 -1.00148 0.00001 0.00000 -0.00586 -0.00585 -1.00733 D82 1.10923 -0.00001 0.00000 -0.00799 -0.00798 1.10125 D83 -1.06762 0.00015 0.00000 -0.00281 -0.00280 -1.07042 D84 1.04220 0.00017 0.00000 -0.00195 -0.00194 1.04025 D85 -3.13028 0.00016 0.00000 -0.00407 -0.00407 -3.13435 D86 -0.93712 0.00021 0.00000 -0.00145 -0.00145 -0.93857 D87 1.13861 0.00003 0.00000 -0.00417 -0.00418 1.13443 D88 -3.04081 0.00004 0.00000 -0.00822 -0.00822 -3.04903 D89 -3.08710 0.00002 0.00000 -0.00937 -0.00935 -3.09645 D90 -1.01137 -0.00016 0.00000 -0.01209 -0.01208 -1.02345 D91 1.09240 -0.00016 0.00000 -0.01614 -0.01613 1.07627 D92 1.15117 0.00008 0.00000 -0.00998 -0.00998 1.14119 D93 -3.05628 -0.00010 0.00000 -0.01271 -0.01272 -3.06900 D94 -0.95251 -0.00010 0.00000 -0.01675 -0.01676 -0.96927 Item Value Threshold Converged? Maximum Force 0.018073 0.000450 NO RMS Force 0.001432 0.000300 NO Maximum Displacement 0.420128 0.001800 NO RMS Displacement 0.093104 0.001200 NO Predicted change in Energy=-1.518231D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147940 -0.062041 -0.183349 2 6 0 0.466829 -0.089211 1.315785 3 6 0 1.970605 -0.134449 1.609629 4 1 0 2.171844 -0.147248 2.687547 5 1 0 2.431289 -1.030092 1.173875 6 1 0 2.481759 0.738416 1.184550 7 1 0 0.027156 0.796598 1.796944 8 1 0 -0.021944 -0.959226 1.778631 9 6 0 -1.353152 -0.042637 -0.502755 10 1 0 -1.824507 -0.966522 -0.129882 11 1 0 -1.825406 0.787806 0.043323 12 6 0 -1.617964 0.096679 -2.003091 13 6 0 -2.978379 0.013073 -2.467167 14 1 0 -3.089079 -0.021006 -3.548415 15 6 0 -4.085914 0.732967 -1.746282 16 1 0 -3.815189 1.790782 -1.626488 17 1 0 -5.017754 0.693003 -2.318494 18 1 0 -4.282659 0.311209 -0.757359 19 1 0 -0.964648 -0.572711 -2.578511 20 1 0 0.610693 0.815339 -0.652217 21 1 0 0.602291 -0.944364 -0.660818 22 1 0 -1.141885 1.217892 -2.352841 23 8 0 -0.149718 2.195062 -2.695768 24 6 0 -0.456170 3.547592 -2.722077 25 6 0 -0.459642 4.158945 -1.297241 26 1 0 -0.671121 5.238014 -1.289976 27 1 0 -1.217285 3.659736 -0.679286 28 1 0 0.515667 3.997104 -0.821683 29 6 0 0.631902 4.271079 -3.557734 30 1 0 0.640891 3.874625 -4.580519 31 1 0 0.477900 5.358592 -3.611234 32 1 0 1.620336 4.084951 -3.117788 33 6 0 -1.834438 3.822528 -3.376067 34 1 0 -1.876375 3.359477 -4.370970 35 1 0 -2.639014 3.387966 -2.771284 36 1 0 -2.044624 4.895792 -3.485558 37 35 0 -3.713435 -2.241312 -2.269038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532916 0.000000 3 C 2.557758 1.532884 0.000000 4 H 3.513615 2.189104 1.096616 0.000000 5 H 2.827165 2.182773 1.097401 1.771420 0.000000 6 H 2.821097 2.182231 1.097207 1.771849 1.769260 7 H 2.161807 1.099765 2.163084 2.506732 3.082996 8 H 2.164063 1.100023 2.163116 2.509610 2.527668 9 C 1.534820 2.573244 3.939284 4.755477 4.255366 10 H 2.170598 2.847780 4.256892 4.957816 4.451474 11 H 2.160489 2.764535 4.208749 4.883057 4.764698 12 C 2.540683 3.923756 5.097352 6.035249 5.268698 13 C 3.872381 5.117679 6.413616 7.288455 6.603778 14 H 4.669437 6.025743 7.226251 8.159686 7.334353 15 C 4.582611 5.547946 6.978251 7.719660 7.355925 16 H 4.606734 5.525127 6.903216 7.629641 7.403908 17 H 5.640331 6.625745 8.059280 8.800954 8.405590 18 H 4.483192 5.197682 6.701086 7.330632 7.113778 19 H 2.689876 4.177133 5.133060 6.144100 5.081533 20 H 1.097165 2.170701 2.804890 3.810222 3.170930 21 H 1.101320 2.157915 2.771855 3.782914 2.592042 22 H 2.829942 4.213703 5.217048 6.184652 5.500793 23 O 3.390481 4.657316 5.334683 6.313173 5.660155 24 C 4.454159 5.512040 6.181451 7.058493 6.668661 25 C 4.407565 5.072779 5.726188 6.430129 6.433506 26 H 5.475953 6.038563 6.652051 7.273526 7.415164 27 H 3.995174 4.568496 5.458719 6.108591 6.224209 28 H 4.125452 4.611847 5.009776 5.677436 5.737993 29 C 5.513313 6.541450 6.921160 7.803626 7.329961 30 H 5.922452 7.106947 7.493915 8.446542 7.770124 31 H 6.422035 7.345352 7.723929 8.535711 8.217559 32 H 5.289274 6.197643 6.346219 7.205386 6.726045 33 C 5.404918 6.527710 7.415739 8.281112 7.902297 34 H 5.774150 7.051471 7.923027 8.860467 8.280676 35 H 5.134888 6.200094 7.269691 8.089557 7.796890 36 H 6.347600 7.362781 8.208917 9.017654 8.766995 37 Br 4.899952 5.912453 7.196613 7.974292 7.146910 6 7 8 9 10 6 H 0.000000 7 H 2.530511 0.000000 8 H 3.082766 1.756606 0.000000 9 C 4.261875 2.810369 2.795884 0.000000 10 H 4.814403 3.201547 2.625206 1.102168 0.000000 11 H 4.456063 2.550930 3.052193 1.100391 1.762858 12 C 5.232649 4.199592 4.238353 1.529884 2.163786 13 C 6.608650 5.275394 5.264282 2.550173 2.784587 14 H 7.349280 6.241174 6.218118 3.505704 3.765569 15 C 7.191949 5.429166 5.639537 3.100954 3.258063 16 H 6.975741 5.241364 5.791898 3.268919 3.715558 17 H 8.277443 6.511426 6.668914 4.155404 4.211991 18 H 7.050593 5.033345 5.118489 2.961763 2.840569 19 H 5.268529 4.690766 4.474681 2.177310 2.624924 20 H 2.623074 2.517788 3.075440 2.148290 3.062362 21 H 3.125625 3.066321 2.518095 2.159132 2.484298 22 H 5.086632 4.331842 4.802413 2.248641 3.190484 23 O 4.909517 4.708657 5.475957 3.356317 4.402761 24 C 5.637785 5.312543 6.384068 4.315056 5.382290 25 C 5.148898 4.595251 5.987340 4.368393 5.431021 26 H 6.025804 5.453699 6.945758 5.382393 6.416571 27 H 5.068621 3.984709 5.367029 3.709068 4.698172 28 H 4.302271 4.164023 5.622799 4.462478 5.531057 29 C 6.196042 6.411732 7.500693 5.646369 6.724327 30 H 6.816203 7.107950 8.015252 5.995775 7.023039 31 H 6.954209 7.089665 8.319574 6.495281 7.578124 32 H 5.518284 6.124220 7.219122 5.719879 6.805285 33 C 6.995750 6.275493 7.260937 4.840150 5.785569 34 H 7.531740 6.945138 7.740007 5.177957 6.058365 35 H 6.992214 5.890022 6.815340 4.309142 5.157712 36 H 7.718926 7.000035 8.129216 5.810622 6.758383 37 Br 7.693274 6.305007 5.626230 3.677616 3.125559 11 12 13 14 15 11 H 0.000000 12 C 2.169908 0.000000 13 C 2.869167 1.439821 0.000000 14 H 3.892510 2.136833 1.087434 0.000000 15 C 2.883677 2.561560 1.504845 2.193134 0.000000 16 H 2.784505 2.799931 2.137111 2.739273 1.098460 17 H 3.972186 3.466072 2.154869 2.396310 1.094234 18 H 2.627990 2.949317 2.171054 3.053685 1.092958 19 H 3.076674 1.098185 2.100155 2.399646 3.484207 20 H 2.533597 2.703377 4.101111 4.772394 4.823057 21 H 3.064301 2.795532 4.123200 4.776716 5.096169 22 H 2.528592 1.267318 2.199402 2.599199 3.044729 23 O 3.505841 2.653067 3.579757 3.778599 4.304984 24 C 4.139887 3.711537 4.349637 4.511091 4.695671 25 C 3.876468 4.282749 4.990091 5.427127 5.008873 26 H 4.786900 5.276208 5.831743 6.213241 5.671373 27 H 3.023236 3.822091 4.426750 5.028258 4.234795 28 H 4.065520 4.600155 5.548737 6.047684 5.716994 29 C 5.580248 4.990434 5.688064 5.680474 6.169066 30 H 6.082022 5.100828 5.698856 5.491254 6.343942 31 H 6.289125 5.887827 6.467560 6.455027 6.760388 32 H 5.721619 5.256943 6.176704 6.262820 6.758558 33 C 4.571854 3.976666 4.080030 4.046799 4.155806 34 H 5.109019 4.039737 4.004660 3.684415 4.320833 35 H 3.917245 3.530614 3.405519 3.525278 3.192674 36 H 5.420019 5.040955 5.074442 5.026902 4.951874 37 Br 4.252907 3.150861 2.379457 2.637495 3.042754 16 17 18 19 20 16 H 0.000000 17 H 1.769224 0.000000 18 H 1.778497 1.767279 0.000000 19 H 3.823353 4.254093 3.886786 0.000000 20 H 4.635637 5.871189 4.920375 2.849384 0.000000 21 H 5.284664 6.083894 5.044652 2.504190 1.759743 22 H 2.828843 3.911400 3.637595 1.813449 2.475015 23 O 3.839594 5.108453 4.938374 2.887634 2.580303 24 C 3.945847 5.396258 5.382965 4.154041 3.589947 25 C 4.120230 5.816536 5.450871 4.928006 3.569507 26 H 4.677800 6.372455 6.131908 5.959111 4.648639 27 H 3.337557 5.092354 4.540401 4.645910 3.381247 28 H 4.926650 6.616364 6.050942 5.114781 3.187692 29 C 5.445935 6.801246 6.904750 5.193279 4.514933 30 H 5.738062 6.874572 7.180239 5.134646 4.979127 31 H 5.924449 7.324009 7.502240 6.190947 5.423520 32 H 6.085402 7.497227 7.393112 5.354137 4.217675 33 C 3.333526 4.587579 5.018045 4.550907 4.737215 34 H 3.708367 4.603368 5.304746 4.416589 5.146579 35 H 2.290184 3.623016 4.027890 4.304373 4.655046 36 H 4.028912 5.278728 5.785350 5.647442 5.632817 37 Br 4.084239 3.211526 3.020687 3.230454 5.536723 21 22 23 24 25 21 H 0.000000 22 H 3.252759 0.000000 23 O 3.816089 1.434174 0.000000 24 C 5.054383 2.456428 1.387062 0.000000 25 C 5.251333 3.198365 2.430795 1.550458 0.000000 26 H 6.343438 4.184816 3.392295 2.225903 1.099621 27 H 4.950649 2.961262 2.711303 2.182857 1.097771 28 H 4.944845 3.579936 2.683708 2.181290 1.097076 29 C 5.966057 3.730956 2.379865 1.551018 2.512742 30 H 6.211940 3.898599 2.645426 2.182728 3.474468 31 H 6.960437 4.620893 3.352596 2.223243 2.769964 32 H 5.689211 4.054015 2.623522 2.181105 2.765171 33 C 6.002789 2.882837 2.439207 1.550134 2.514906 34 H 6.199360 3.032937 2.672734 2.184313 3.477656 35 H 5.807686 2.669404 2.761398 2.189226 2.741692 36 H 7.006620 3.952839 3.392400 2.218949 2.800685 37 Br 4.784760 4.311146 5.706452 6.657809 7.245332 26 27 28 29 30 26 H 0.000000 27 H 1.778257 0.000000 28 H 1.779781 1.771219 0.000000 29 C 2.788469 3.475442 2.752190 0.000000 30 H 3.795772 4.326501 3.762915 1.096971 0.000000 31 H 2.592880 3.788942 3.104298 1.099666 1.779955 32 H 3.149798 3.765526 2.549531 1.097815 1.772888 33 C 2.776451 2.771282 3.475391 2.513371 2.753302 34 H 3.804480 3.762059 4.327341 2.789951 2.577968 35 H 3.080512 2.543940 3.758192 3.478115 3.777294 36 H 2.612318 3.176080 3.802493 2.749412 3.074689 37 Br 8.133544 6.601548 7.674502 7.934351 7.855431 31 32 33 34 35 31 H 0.000000 32 H 1.780677 0.000000 33 C 2.785983 3.474339 0.000000 34 H 3.180609 3.784676 1.098184 0.000000 35 H 3.782068 4.329887 1.096334 1.772407 0.000000 36 H 2.567704 3.771558 1.099119 1.781159 1.771165 37 Br 8.782216 8.318118 6.444090 6.257934 5.752860 36 37 36 H 0.000000 37 Br 7.429879 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480921 2.283780 -0.272524 2 6 0 -0.661259 3.562164 0.553943 3 6 0 -1.498106 4.628001 -0.162584 4 1 0 -1.617034 5.528917 0.451235 5 1 0 -1.029116 4.928412 -1.108148 6 1 0 -2.500600 4.249405 -0.398241 7 1 0 -1.134931 3.310407 1.514014 8 1 0 0.325508 3.979491 0.803305 9 6 0 0.375746 1.211277 0.414159 10 1 0 1.397440 1.594581 0.569059 11 1 0 -0.034701 1.011060 1.415311 12 6 0 0.433355 -0.083322 -0.399008 13 6 0 1.294347 -1.141437 0.061611 14 1 0 1.399150 -1.975629 -0.628065 15 6 0 1.339583 -1.522047 1.516825 16 1 0 0.318876 -1.712316 1.875391 17 1 0 1.918270 -2.438839 1.665022 18 1 0 1.785519 -0.741256 2.138165 19 1 0 0.608043 0.130851 -1.461846 20 1 0 -1.458563 1.844668 -0.507403 21 1 0 -0.018629 2.544950 -1.237397 22 1 0 -0.752263 -0.526937 -0.459109 23 8 0 -2.119155 -0.621221 -0.882870 24 6 0 -3.044434 -1.356911 -0.157228 25 6 0 -3.558027 -0.569381 1.075630 26 1 0 -4.315672 -1.117467 1.654199 27 1 0 -2.719905 -0.338157 1.745845 28 1 0 -3.996148 0.382760 0.751512 29 6 0 -4.254054 -1.653943 -1.081484 30 1 0 -3.923712 -2.232784 -1.952783 31 1 0 -5.051119 -2.217779 -0.575479 32 1 0 -4.679539 -0.710616 -1.447946 33 6 0 -2.463213 -2.707992 0.332341 34 1 0 -2.049427 -3.267872 -0.516967 35 1 0 -1.650491 -2.538502 1.048375 36 1 0 -3.215475 -3.337954 0.827633 37 35 0 3.555704 -0.493736 -0.296937 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5081228 0.2580475 0.1865776 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1130.7078522578 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999923 -0.006768 -0.000836 -0.010346 Ang= -1.42 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= 21902412. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2700 2699. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2700 2699. Error on total polarization charges = 0.00985 SCF Done: E(RB3LYP) = -3080.64169618 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0068 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 0.000117410 -0.000062134 0.000396777 2 6 -0.000186228 -0.000305663 0.000029189 3 6 -0.000143577 0.000017152 0.000139584 4 1 0.000007031 0.000001626 0.000030314 5 1 -0.000007934 0.000023686 0.000009226 6 1 0.000009094 0.000003083 0.000000514 7 1 0.000050272 0.000063281 0.000015110 8 1 -0.000014132 -0.000016185 0.000083298 9 6 0.000368960 -0.000003837 -0.000161033 10 1 -0.000241820 0.000086286 -0.000042147 11 1 -0.000006834 0.000070818 0.000017257 12 6 -0.001267588 0.000058818 -0.000028580 13 6 0.005805728 -0.000566620 0.000402716 14 1 0.000095101 0.000576869 0.000359158 15 6 -0.005141421 0.000440631 -0.001815975 16 1 0.000794091 0.000462799 0.000619961 17 1 -0.000075915 -0.000679226 0.000716592 18 1 0.002055469 0.001309129 0.000754197 19 1 -0.000414840 0.000521689 -0.000396537 20 1 -0.000094754 -0.000059559 -0.000279558 21 1 0.000083039 0.000126037 -0.000168213 22 1 0.001236915 -0.000324627 0.000553280 23 8 -0.000920102 0.000407540 -0.000711915 24 6 0.000670651 0.000411958 -0.000256789 25 6 -0.000514512 -0.000658679 0.000690112 26 1 -0.000030972 -0.000047031 0.000005659 27 1 -0.000236323 0.000200808 0.000231874 28 1 0.000094844 0.000151116 0.000039356 29 6 0.000152236 0.000230907 0.000217010 30 1 0.000102112 -0.000056606 -0.000095755 31 1 0.000033614 -0.000061671 0.000017123 32 1 -0.000312670 0.000141820 -0.000325591 33 6 0.000079867 -0.000377432 -0.000935568 34 1 0.000187851 0.000379294 0.000375030 35 1 -0.000404471 -0.000438866 0.000229426 36 1 0.000075763 -0.000026250 -0.000223156 37 35 -0.002005956 -0.002000962 -0.000491947 ------------------------------------------------------------------- Cartesian Forces: Max 0.005805728 RMS 0.000911467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003785898 RMS 0.000637241 Search for a saddle point. Step number 8 out of a maximum of 212 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 --- -0.02896 0.00105 0.00221 0.00246 0.00267 Eigenvalues --- 0.00314 0.00369 0.00448 0.00539 0.00678 Eigenvalues --- 0.01403 0.01886 0.02542 0.02585 0.02964 Eigenvalues --- 0.03099 0.03271 0.03357 0.03635 0.03971 Eigenvalues --- 0.03991 0.04040 0.04147 0.04259 0.04528 Eigenvalues --- 0.04574 0.04585 0.04654 0.04716 0.04722 Eigenvalues --- 0.04744 0.04863 0.04940 0.05268 0.05907 Eigenvalues --- 0.06076 0.06222 0.06395 0.06608 0.07108 Eigenvalues --- 0.07292 0.07471 0.07612 0.07801 0.09577 Eigenvalues --- 0.09862 0.10610 0.11047 0.11448 0.11834 Eigenvalues --- 0.11974 0.12145 0.12305 0.12380 0.12494 Eigenvalues --- 0.13257 0.13543 0.13610 0.13911 0.14337 Eigenvalues --- 0.14581 0.15492 0.15889 0.16135 0.16607 Eigenvalues --- 0.17317 0.17747 0.18017 0.20025 0.20294 Eigenvalues --- 0.22703 0.24217 0.24352 0.25612 0.27849 Eigenvalues --- 0.28438 0.29424 0.31169 0.31934 0.32265 Eigenvalues --- 0.32409 0.32598 0.32678 0.32722 0.32743 Eigenvalues --- 0.32936 0.33019 0.33109 0.33232 0.33264 Eigenvalues --- 0.33334 0.33341 0.33383 0.33514 0.33709 Eigenvalues --- 0.33779 0.33882 0.33982 0.34107 0.34271 Eigenvalues --- 0.34478 0.38556 0.44775 0.78125 1.66140 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.65998 -0.44976 -0.38171 0.15059 0.12873 D61 D67 D44 R14 D66 1 0.10819 0.10593 0.10469 0.10382 0.10248 RFO step: Lambda0=1.217320089D-04 Lambda=-2.03864516D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.14724866 RMS(Int)= 0.00749194 Iteration 2 RMS(Cart)= 0.01404008 RMS(Int)= 0.00044694 Iteration 3 RMS(Cart)= 0.00009923 RMS(Int)= 0.00044157 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00044157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89679 0.00023 0.00000 0.00068 0.00068 2.89747 R2 2.90039 -0.00012 0.00000 -0.00081 -0.00081 2.89958 R3 2.07334 0.00003 0.00000 0.00025 0.00025 2.07359 R4 2.08119 0.00001 0.00000 0.00023 0.00023 2.08143 R5 2.89673 -0.00010 0.00000 -0.00076 -0.00076 2.89597 R6 2.07825 0.00003 0.00000 -0.00002 -0.00002 2.07824 R7 2.07874 0.00005 0.00000 0.00015 0.00015 2.07889 R8 2.07230 0.00002 0.00000 -0.00000 -0.00000 2.07230 R9 2.07379 -0.00002 0.00000 0.00008 0.00008 2.07386 R10 2.07342 0.00001 0.00000 0.00002 0.00002 2.07344 R11 2.08279 0.00002 0.00000 -0.00280 -0.00280 2.08000 R12 2.07944 0.00007 0.00000 -0.00096 -0.00096 2.07848 R13 2.89106 0.00004 0.00000 0.00395 0.00395 2.89501 R14 2.72087 -0.00158 0.00000 0.00657 0.00657 2.72744 R15 2.07527 -0.00036 0.00000 -0.00068 -0.00068 2.07459 R16 2.39488 0.00008 0.00000 -0.07134 -0.07134 2.32354 R17 2.05495 -0.00039 0.00000 0.00038 0.00038 2.05534 R18 2.84374 0.00239 0.00000 0.03427 0.03371 2.87745 R19 4.49652 0.00194 0.00000 0.08124 0.08146 4.57798 R20 2.07579 0.00072 0.00000 0.00536 0.00536 2.08115 R21 2.06780 -0.00029 0.00000 -0.00400 -0.00400 2.06381 R22 2.06539 -0.00036 0.00000 -0.00048 0.00026 2.06566 R23 5.70827 0.00061 0.00000 0.18884 0.18868 5.89696 R24 2.71020 -0.00035 0.00000 0.12830 0.12830 2.83850 R25 2.62117 -0.00014 0.00000 -0.00500 -0.00500 2.61616 R26 2.92994 0.00074 0.00000 0.00632 0.00632 2.93626 R27 2.93100 0.00020 0.00000 0.00231 0.00231 2.93331 R28 2.92933 0.00021 0.00000 0.00384 0.00384 2.93317 R29 2.07798 -0.00004 0.00000 0.00043 0.00043 2.07841 R30 2.07449 0.00020 0.00000 0.00095 0.00095 2.07544 R31 2.07317 0.00008 0.00000 -0.00038 -0.00038 2.07279 R32 2.07297 0.00012 0.00000 0.00065 0.00065 2.07363 R33 2.07807 -0.00007 0.00000 0.00003 0.00003 2.07810 R34 2.07457 -0.00044 0.00000 -0.00126 -0.00126 2.07331 R35 2.07527 -0.00051 0.00000 0.00021 0.00021 2.07548 R36 2.07177 0.00060 0.00000 0.00151 0.00151 2.07329 R37 2.07703 -0.00002 0.00000 0.00091 0.00091 2.07794 A1 1.99018 -0.00081 0.00000 -0.00854 -0.00854 1.98164 A2 1.92235 0.00049 0.00000 0.00593 0.00592 1.92827 A3 1.90072 0.00024 0.00000 0.00113 0.00112 1.90184 A4 1.88963 0.00008 0.00000 -0.00030 -0.00029 1.88934 A5 1.90011 0.00025 0.00000 0.00186 0.00186 1.90197 A6 1.85604 -0.00022 0.00000 0.00048 0.00047 1.85650 A7 1.97368 0.00032 0.00000 0.00292 0.00292 1.97659 A8 1.90755 -0.00009 0.00000 -0.00072 -0.00072 1.90683 A9 1.91036 -0.00004 0.00000 -0.00097 -0.00097 1.90939 A10 1.90932 -0.00013 0.00000 -0.00072 -0.00072 1.90861 A11 1.90911 -0.00012 0.00000 -0.00097 -0.00097 1.90814 A12 1.84971 0.00005 0.00000 0.00029 0.00029 1.85000 A13 1.94851 0.00002 0.00000 0.00009 0.00009 1.94860 A14 1.93884 -0.00001 0.00000 -0.00022 -0.00022 1.93862 A15 1.93829 0.00001 0.00000 0.00067 0.00067 1.93896 A16 1.87942 -0.00000 0.00000 -0.00022 -0.00022 1.87920 A17 1.88032 -0.00001 0.00000 0.00022 0.00022 1.88055 A18 1.87535 -0.00001 0.00000 -0.00058 -0.00058 1.87477 A19 1.91480 -0.00029 0.00000 0.00163 0.00165 1.91645 A20 1.90287 -0.00033 0.00000 -0.00218 -0.00218 1.90069 A21 1.95468 0.00124 0.00000 0.00796 0.00796 1.96264 A22 1.85582 0.00016 0.00000 0.00121 0.00119 1.85701 A23 1.91143 -0.00052 0.00000 -0.00682 -0.00683 1.90459 A24 1.92161 -0.00032 0.00000 -0.00212 -0.00213 1.91948 A25 2.06502 -0.00045 0.00000 0.00358 0.00350 2.06852 A26 1.93411 0.00020 0.00000 0.00255 0.00267 1.93678 A27 1.86104 0.00118 0.00000 -0.01565 -0.01563 1.84541 A28 1.93673 0.00026 0.00000 -0.01779 -0.01790 1.91883 A29 1.89374 -0.00129 0.00000 0.00188 0.00189 1.89563 A30 1.74283 0.00019 0.00000 0.03023 0.03029 1.77312 A31 2.00257 0.00039 0.00000 0.01476 0.01401 2.01658 A32 2.10972 -0.00085 0.00000 -0.00499 -0.00621 2.10351 A33 1.89659 0.00201 0.00000 0.02537 0.02606 1.92265 A34 2.00026 0.00005 0.00000 -0.02438 -0.02278 1.97748 A35 1.59245 -0.00024 0.00000 0.03079 0.02990 1.62235 A36 1.75788 -0.00107 0.00000 -0.03114 -0.03147 1.72640 A37 1.90873 -0.00056 0.00000 -0.04443 -0.04385 1.86487 A38 1.93775 0.00099 0.00000 -0.01083 -0.01099 1.92677 A39 1.96203 -0.00063 0.00000 0.03235 0.03022 1.99224 A40 1.87767 0.00042 0.00000 0.00226 0.00137 1.87904 A41 1.89368 -0.00023 0.00000 0.01364 0.01437 1.90804 A42 1.88154 0.00003 0.00000 0.00714 0.00822 1.88976 A43 1.40945 0.00020 0.00000 -0.07490 -0.07567 1.33378 A44 2.11306 -0.00285 0.00000 0.04789 0.04789 2.16095 A45 1.94717 -0.00023 0.00000 0.00079 0.00080 1.94797 A46 1.88607 0.00049 0.00000 0.00257 0.00256 1.88863 A47 1.95777 -0.00046 0.00000 0.00718 0.00718 1.96495 A48 1.88890 0.00024 0.00000 0.00461 0.00457 1.89347 A49 1.89208 0.00032 0.00000 -0.01004 -0.01003 1.88204 A50 1.88989 -0.00036 0.00000 -0.00521 -0.00522 1.88467 A51 1.97517 -0.00013 0.00000 0.00073 0.00073 1.97589 A52 1.91723 0.00036 0.00000 0.00237 0.00237 1.91960 A53 1.91580 0.00008 0.00000 0.00101 0.00101 1.91681 A54 1.88578 -0.00020 0.00000 -0.00344 -0.00344 1.88234 A55 1.88901 -0.00006 0.00000 -0.00180 -0.00180 1.88721 A56 1.87807 -0.00005 0.00000 0.00105 0.00104 1.87912 A57 1.91719 0.00004 0.00000 -0.00184 -0.00183 1.91536 A58 1.97064 -0.00002 0.00000 0.00182 0.00182 1.97246 A59 1.91413 0.00024 0.00000 0.00338 0.00338 1.91750 A60 1.88936 -0.00001 0.00000 -0.00058 -0.00058 1.88878 A61 1.88073 -0.00016 0.00000 -0.00241 -0.00240 1.87832 A62 1.88942 -0.00010 0.00000 -0.00062 -0.00062 1.88879 A63 1.91919 -0.00020 0.00000 0.00662 0.00662 1.92581 A64 1.92781 0.00004 0.00000 -0.00420 -0.00419 1.92361 A65 1.96627 0.00007 0.00000 0.00078 0.00077 1.96705 A66 1.88032 0.00006 0.00000 0.00297 0.00297 1.88329 A67 1.89039 -0.00009 0.00000 -0.00605 -0.00605 1.88434 A68 1.87723 0.00012 0.00000 -0.00019 -0.00019 1.87704 A69 0.79440 0.00009 0.00000 -0.01227 -0.01278 0.78162 A70 2.87055 0.00256 0.00000 0.01566 0.01570 2.88625 A71 2.87355 0.00379 0.00000 0.06770 0.06770 2.94125 D1 3.12300 0.00002 0.00000 -0.01161 -0.01161 3.11139 D2 -1.02879 0.00000 0.00000 -0.01107 -0.01106 -1.03985 D3 0.98985 -0.00001 0.00000 -0.01167 -0.01166 0.97819 D4 -1.03186 -0.00008 0.00000 -0.01361 -0.01361 -1.04547 D5 1.09953 -0.00010 0.00000 -0.01306 -0.01307 1.08647 D6 3.11818 -0.00011 0.00000 -0.01366 -0.01367 3.10451 D7 0.99722 0.00007 0.00000 -0.00904 -0.00904 0.98818 D8 3.12861 0.00005 0.00000 -0.00850 -0.00850 3.12012 D9 -1.13593 0.00004 0.00000 -0.00910 -0.00909 -1.14502 D10 -1.09469 0.00015 0.00000 -0.00135 -0.00134 -1.09603 D11 0.93113 -0.00001 0.00000 -0.00022 -0.00022 0.93090 D12 3.06212 0.00017 0.00000 0.00083 0.00083 3.06295 D13 3.04225 0.00001 0.00000 -0.00294 -0.00294 3.03931 D14 -1.21512 -0.00015 0.00000 -0.00181 -0.00182 -1.21694 D15 0.91587 0.00004 0.00000 -0.00076 -0.00076 0.91510 D16 1.03143 0.00009 0.00000 -0.00432 -0.00431 1.02712 D17 3.05724 -0.00006 0.00000 -0.00319 -0.00319 3.05405 D18 -1.09495 0.00012 0.00000 -0.00214 -0.00214 -1.09709 D19 3.13575 -0.00002 0.00000 -0.00263 -0.00263 3.13312 D20 -1.04931 -0.00002 0.00000 -0.00300 -0.00300 -1.05230 D21 1.03684 -0.00003 0.00000 -0.00343 -0.00343 1.03341 D22 1.00535 -0.00002 0.00000 -0.00318 -0.00318 1.00217 D23 3.10348 -0.00002 0.00000 -0.00355 -0.00355 3.09993 D24 -1.09356 -0.00003 0.00000 -0.00398 -0.00398 -1.09754 D25 -1.01359 0.00005 0.00000 -0.00259 -0.00259 -1.01618 D26 1.08454 0.00005 0.00000 -0.00295 -0.00295 1.08159 D27 -3.11250 0.00004 0.00000 -0.00339 -0.00339 -3.11588 D28 3.04907 0.00028 0.00000 0.03664 0.03661 3.08568 D29 0.78418 0.00011 0.00000 0.05695 0.05698 0.84115 D30 -1.09623 -0.00078 0.00000 0.02867 0.02864 -1.06759 D31 0.92076 0.00018 0.00000 0.03400 0.03398 0.95474 D32 -1.34414 0.00001 0.00000 0.05430 0.05435 -1.28979 D33 3.05864 -0.00088 0.00000 0.02602 0.02602 3.08466 D34 -1.11387 0.00047 0.00000 0.03776 0.03774 -1.07613 D35 2.90442 0.00031 0.00000 0.05807 0.05810 2.96252 D36 1.02401 -0.00058 0.00000 0.02979 0.02977 1.05378 D37 -2.99846 -0.00029 0.00000 0.03220 0.03207 -2.96639 D38 0.77029 0.00033 0.00000 0.06426 0.06382 0.83411 D39 -1.24584 0.00066 0.00000 0.08835 0.08878 -1.15706 D40 -0.73476 -0.00016 0.00000 0.02122 0.02122 -0.71354 D41 3.03398 0.00047 0.00000 0.05329 0.05297 3.08695 D42 1.01786 0.00080 0.00000 0.07738 0.07792 1.09579 D43 1.16340 -0.00048 0.00000 0.04911 0.04900 1.21241 D44 -1.35104 0.00015 0.00000 0.08118 0.08075 -1.27028 D45 2.91603 0.00048 0.00000 0.10527 0.10571 3.02174 D46 -1.56230 0.00039 0.00000 -0.07784 -0.07812 -1.64042 D47 0.76980 -0.00167 0.00000 -0.11081 -0.11089 0.65891 D48 2.77188 -0.00063 0.00000 -0.09400 -0.09364 2.67824 D49 0.91450 -0.00094 0.00000 0.12908 0.12872 1.04322 D50 2.98378 -0.00017 0.00000 0.09733 0.09789 3.08168 D51 -1.19005 0.00014 0.00000 0.12128 0.12186 -1.06819 D52 -1.60071 -0.00044 0.00000 0.14810 0.14768 -1.45303 D53 0.46857 0.00033 0.00000 0.11635 0.11685 0.58543 D54 2.57793 0.00065 0.00000 0.14029 0.14082 2.71875 D55 3.00051 0.00034 0.00000 0.13433 0.13416 3.13468 D56 -1.21339 0.00110 0.00000 0.10257 0.10333 -1.11005 D57 0.89597 0.00142 0.00000 0.12652 0.12730 1.02327 D58 1.85875 -0.00100 0.00000 -0.03721 -0.03574 1.82301 D59 -2.38784 -0.00028 0.00000 -0.00447 -0.00219 -2.39002 D60 -0.37478 -0.00040 0.00000 -0.02621 -0.02305 -0.39784 D61 -0.65895 -0.00126 0.00000 -0.08077 -0.08021 -0.73916 D62 -2.77214 -0.00000 0.00000 -0.05495 -0.05428 -2.82642 D63 1.48240 -0.00039 0.00000 -0.06854 -0.06809 1.41431 D64 0.52562 0.00128 0.00000 0.05626 0.05494 0.58056 D65 1.39118 -0.00121 0.00000 -0.10924 -0.10923 1.28195 D66 -2.81754 -0.00073 0.00000 -0.10150 -0.10151 -2.91905 D67 -0.73554 -0.00113 0.00000 -0.10195 -0.10194 -0.83748 D68 3.11241 0.00036 0.00000 -0.00268 -0.00269 3.10973 D69 -1.06160 0.00027 0.00000 -0.00490 -0.00491 -1.06650 D70 1.00012 0.00047 0.00000 -0.00159 -0.00159 0.99852 D71 1.03963 -0.00026 0.00000 -0.00922 -0.00922 1.03041 D72 -3.13438 -0.00035 0.00000 -0.01144 -0.01144 3.13736 D73 -1.07266 -0.00015 0.00000 -0.00813 -0.00813 -1.08080 D74 -1.00654 -0.00015 0.00000 -0.00011 -0.00010 -1.00664 D75 1.10263 -0.00024 0.00000 -0.00233 -0.00232 1.10031 D76 -3.11884 -0.00004 0.00000 0.00098 0.00099 -3.11785 D77 1.05404 -0.00022 0.00000 -0.00256 -0.00257 1.05148 D78 -3.11847 -0.00022 0.00000 -0.00337 -0.00338 -3.12185 D79 -1.00988 -0.00019 0.00000 -0.00055 -0.00056 -1.01044 D80 -3.11801 -0.00007 0.00000 0.00255 0.00256 -3.11545 D81 -1.00733 -0.00007 0.00000 0.00174 0.00175 -1.00559 D82 1.10125 -0.00004 0.00000 0.00455 0.00456 1.10582 D83 -1.07042 0.00025 0.00000 -0.00966 -0.00967 -1.08009 D84 1.04025 0.00025 0.00000 -0.01047 -0.01048 1.02978 D85 -3.13435 0.00028 0.00000 -0.00766 -0.00766 3.14118 D86 -0.93857 -0.00027 0.00000 -0.05536 -0.05536 -0.99393 D87 1.13443 -0.00029 0.00000 -0.05016 -0.05016 1.08426 D88 -3.04903 -0.00006 0.00000 -0.05282 -0.05283 -3.10186 D89 -3.09645 0.00010 0.00000 -0.05405 -0.05402 3.13271 D90 -1.02345 0.00008 0.00000 -0.04885 -0.04882 -1.07228 D91 1.07627 0.00031 0.00000 -0.05151 -0.05149 1.02479 D92 1.14119 -0.00017 0.00000 -0.05123 -0.05125 1.08994 D93 -3.06900 -0.00019 0.00000 -0.04603 -0.04605 -3.11505 D94 -0.96927 0.00004 0.00000 -0.04869 -0.04871 -1.01798 Item Value Threshold Converged? Maximum Force 0.003786 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.651647 0.001800 NO RMS Displacement 0.156115 0.001200 NO Predicted change in Energy=-1.354166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193993 -0.093985 -0.213406 2 6 0 0.538793 -0.121620 1.280341 3 6 0 2.046113 -0.170987 1.552451 4 1 0 2.262995 -0.181269 2.627356 5 1 0 2.497222 -1.069737 1.112988 6 1 0 2.554681 0.698252 1.116943 7 1 0 0.109219 0.765495 1.768147 8 1 0 0.055183 -0.990442 1.750974 9 6 0 -1.314490 -0.086983 -0.494104 10 1 0 -1.768904 -1.014540 -0.113766 11 1 0 -1.777429 0.738233 0.066659 12 6 0 -1.631237 0.051842 -1.986531 13 6 0 -3.011510 0.002588 -2.405500 14 1 0 -3.173648 -0.065527 -3.478825 15 6 0 -4.067467 0.832745 -1.688318 16 1 0 -3.766381 1.887381 -1.788029 17 1 0 -5.037900 0.717702 -2.175915 18 1 0 -4.184881 0.588693 -0.629302 19 1 0 -1.033911 -0.650931 -2.581960 20 1 0 0.636975 0.787700 -0.693464 21 1 0 0.644974 -0.972519 -0.701229 22 1 0 -1.155439 1.132581 -2.329245 23 8 0 -0.163739 2.212368 -2.656054 24 6 0 -0.484352 3.557323 -2.726099 25 6 0 -0.716024 4.164645 -1.314791 26 1 0 -0.941394 5.240909 -1.337708 27 1 0 -1.554116 3.655656 -0.820081 28 1 0 0.176473 4.015954 -0.694734 29 6 0 0.700611 4.304288 -3.394942 30 1 0 0.865111 3.908929 -4.405255 31 1 0 0.536233 5.388832 -3.472687 32 1 0 1.619431 4.136994 -2.819163 33 6 0 -1.757710 3.823246 -3.572899 34 1 0 -1.634295 3.417023 -4.585819 35 1 0 -2.626102 3.332374 -3.116121 36 1 0 -1.991504 4.893917 -3.663034 37 35 0 -3.928775 -2.202722 -2.000485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533274 0.000000 3 C 2.560181 1.532480 0.000000 4 H 3.515440 2.188808 1.096615 0.000000 5 H 2.831302 2.182287 1.097441 1.771313 0.000000 6 H 2.823175 2.182360 1.097217 1.772001 1.768927 7 H 2.161583 1.099755 2.162194 2.504667 3.082186 8 H 2.163721 1.100103 2.162110 2.509430 2.525246 9 C 1.534393 2.566031 3.935619 4.748769 4.251788 10 H 2.170326 2.840124 4.247613 4.946140 4.439347 11 H 2.158131 2.752682 4.201635 4.871107 4.757752 12 C 2.548863 3.925757 5.108517 6.042131 5.282909 13 C 3.884566 5.119131 6.424566 7.292726 6.623878 14 H 4.690926 6.036143 7.250570 8.176548 7.365592 15 C 4.603720 5.562498 6.991847 7.728391 7.386603 16 H 4.699980 5.655573 7.012900 7.754245 7.509538 17 H 5.646502 6.614354 8.054423 8.785365 8.413673 18 H 4.451243 5.144354 6.645483 7.264556 7.101864 19 H 2.725434 4.203682 5.177862 6.182811 5.128055 20 H 1.097295 2.175410 2.819377 3.822393 3.189648 21 H 1.101443 2.159149 2.772132 3.784647 2.594544 22 H 2.793243 4.180018 5.197767 6.162774 5.480976 23 O 3.378426 4.629930 5.317456 6.287524 5.662031 24 C 4.483953 5.534709 6.213658 7.084100 6.711040 25 C 4.491894 5.165398 5.886271 6.580429 6.604378 26 H 5.569044 6.148321 6.823990 7.442437 7.593039 27 H 4.181357 4.802067 5.764873 6.416943 6.517625 28 H 4.138065 4.599099 5.106454 5.745132 5.875201 29 C 5.451939 6.439962 6.805524 7.670029 7.240814 30 H 5.834837 6.976948 7.316744 8.254782 7.609330 31 H 6.387591 7.277112 7.644824 8.439091 8.160086 32 H 5.169432 6.009118 6.152379 6.980411 6.583492 33 C 5.517249 6.662569 7.529421 8.405081 8.000204 34 H 5.898120 7.187220 8.006096 8.953573 8.347266 35 H 5.302700 6.424602 7.476543 8.320847 7.969466 36 H 6.446355 7.482978 8.316062 9.133854 8.861389 37 Br 4.963632 5.920639 7.242278 7.990069 7.229855 6 7 8 9 10 6 H 0.000000 7 H 2.531576 0.000000 8 H 3.082397 1.756852 0.000000 9 C 4.264101 2.805610 2.780759 0.000000 10 H 4.810581 3.199604 2.608664 1.100688 0.000000 11 H 4.457788 2.540718 3.030462 1.099885 1.762055 12 C 5.250839 4.199535 4.230758 1.531972 2.159485 13 C 6.623748 5.266907 5.259942 2.557603 2.798333 14 H 7.383644 6.244880 6.215434 3.516459 3.767965 15 C 7.193082 5.421843 5.670008 3.138619 3.342914 16 H 7.057529 5.378224 5.950694 3.403545 3.900541 17 H 8.275904 6.484655 6.654150 4.164107 4.235500 18 H 6.962979 4.921211 5.112488 2.951942 2.945010 19 H 5.327305 4.715553 4.480593 2.180804 2.600848 20 H 2.638782 2.517648 3.078238 2.147797 3.061433 21 H 3.121572 3.066846 2.522197 2.160226 2.484690 22 H 5.082307 4.303804 4.756156 2.209156 3.145602 23 O 4.890589 4.662778 5.452322 3.359355 4.410524 24 C 5.672652 5.323991 6.404487 4.353377 5.419990 25 C 5.350395 4.662591 6.047197 4.371272 5.419869 26 H 6.235671 5.547924 7.025871 5.407153 6.427555 27 H 5.420380 4.221213 5.548549 3.764442 4.728186 28 H 4.466004 4.078700 5.573168 4.370047 5.424748 29 C 6.066150 6.287312 7.411558 5.635490 6.719714 30 H 6.607402 6.968748 7.909423 6.001256 7.042405 31 H 6.865885 7.001709 8.259127 6.502436 7.589413 32 H 5.309668 5.889920 7.044403 5.644091 6.733372 33 C 7.096261 6.431333 7.402824 4.996530 5.947261 34 H 7.580286 7.102347 7.901584 5.396523 6.297312 35 H 7.190128 6.158484 7.040216 4.504142 5.352064 36 H 7.817902 7.138251 8.253853 5.942207 6.896138 37 Br 7.756882 6.270430 5.604908 3.685108 3.104276 11 12 13 14 15 11 H 0.000000 12 C 2.169814 0.000000 13 C 2.859317 1.443300 0.000000 14 H 3.894344 2.149360 1.087638 0.000000 15 C 2.886720 2.575648 1.522681 2.193564 0.000000 16 H 2.952344 2.822667 2.122156 2.650278 1.101296 17 H 3.957301 3.476290 2.161100 2.405506 1.092120 18 H 2.510488 2.941323 2.207985 3.093603 1.093098 19 H 3.081846 1.097827 2.090244 2.392809 3.493187 20 H 2.531715 2.712617 4.105960 4.796570 4.808695 21 H 3.063390 2.807570 4.150331 4.808279 5.142025 22 H 2.506538 1.229566 2.174327 2.613458 2.996764 23 O 3.491451 2.696234 3.613267 3.863328 4.251936 24 C 4.173586 3.761742 4.373266 4.574270 4.619419 25 C 3.843863 4.266614 4.876640 5.349515 4.740596 26 H 4.790125 5.274777 5.732850 6.142117 5.415457 27 H 3.057374 3.788671 4.240572 4.851701 3.878091 28 H 3.891132 4.544308 5.403430 5.969335 5.397319 29 C 5.553388 5.050191 5.767449 5.840565 6.139931 30 H 6.085585 5.192215 5.855485 5.741615 6.416774 31 H 6.285545 5.948953 6.537353 6.596460 6.718330 32 H 5.605194 5.286642 6.221739 6.408583 6.673656 33 C 4.771172 4.093415 4.187154 4.139599 4.222525 34 H 5.370471 4.252146 4.278887 3.965248 4.581957 35 H 4.192840 3.609380 3.426514 3.460793 3.219363 36 H 5.588036 5.136744 5.152368 5.101713 4.970135 37 Br 4.189342 3.218996 2.422562 2.706162 3.054627 16 17 18 19 20 16 H 0.000000 17 H 1.770696 0.000000 18 H 1.790078 1.770959 0.000000 19 H 3.813102 4.250877 3.908728 0.000000 20 H 4.668717 5.865729 4.826388 2.903091 0.000000 21 H 5.368446 6.109550 5.076422 2.541500 1.760254 22 H 2.771219 3.907574 3.516125 1.805422 2.451014 23 O 3.719961 5.120742 4.786818 2.993521 2.553934 24 C 3.800052 5.394530 5.186833 4.246433 3.613834 25 C 3.835956 5.594780 5.028945 4.989643 3.690584 26 H 4.407889 6.159818 5.715344 6.022500 4.768372 27 H 2.992964 4.754640 4.045192 4.682042 3.611383 28 H 4.612181 6.345238 5.547234 5.177496 3.260934 29 C 5.327066 6.876055 6.732195 5.312599 4.434910 30 H 5.690980 7.071027 7.126304 5.265265 4.855050 31 H 5.797475 7.387288 7.308563 6.303767 5.376304 32 H 5.927138 7.511683 7.146745 5.479116 4.086757 33 C 3.311812 4.728173 5.001825 4.639408 4.820810 34 H 3.835782 4.967746 5.491718 4.574293 5.217512 35 H 2.269818 3.679303 4.017692 4.322860 4.795029 36 H 3.962964 5.378923 5.705206 5.729838 5.708613 37 Br 4.098836 3.128868 3.120535 3.335626 5.612219 21 22 23 24 25 21 H 0.000000 22 H 3.212999 0.000000 23 O 3.823462 1.502070 0.000000 24 C 5.088708 2.547004 1.384415 0.000000 25 C 5.349694 3.227323 2.432157 1.553802 0.000000 26 H 6.444250 4.231704 3.393353 2.229569 1.099846 27 H 5.125439 2.966888 2.717908 2.187914 1.098274 28 H 5.010429 3.572038 2.686157 2.184828 1.096873 29 C 5.924852 3.826273 2.381006 1.552239 2.520593 30 H 6.131623 4.012549 2.645101 2.182715 3.480855 31 H 6.939711 4.720687 3.353621 2.225626 2.779082 32 H 5.616256 4.119032 2.628780 2.184166 2.778174 33 C 6.084303 3.024746 2.444642 1.552168 2.510123 34 H 6.289132 3.246553 2.708823 2.191030 3.478762 35 H 5.921465 2.760637 2.743958 2.188564 2.754244 36 H 7.080845 4.077456 3.397858 2.221674 2.770006 37 Br 4.911277 4.350140 5.839373 6.750458 7.164866 26 27 28 29 30 26 H 0.000000 27 H 1.776625 0.000000 28 H 1.778640 1.772136 0.000000 29 C 2.793860 3.483451 2.765679 0.000000 30 H 3.800984 4.332468 3.775400 1.097316 0.000000 31 H 2.600653 3.796021 3.119494 1.099682 1.779876 32 H 3.157715 3.781457 2.570987 1.097150 1.771073 33 C 2.769877 2.765419 3.473044 2.511257 2.753062 34 H 3.789049 3.774143 4.333375 2.767167 2.553744 35 H 3.105398 2.554499 3.766274 3.476978 3.766012 36 H 2.574932 3.131610 3.779120 2.768939 3.111486 37 Br 8.048066 6.430626 7.565050 8.106597 8.131208 31 32 33 34 35 31 H 0.000000 32 H 1.779750 0.000000 33 C 2.779078 3.474426 0.000000 34 H 3.136604 3.771759 1.098296 0.000000 35 H 3.789000 4.331298 1.097135 1.775065 0.000000 36 H 2.582756 3.784693 1.099600 1.777736 1.772073 37 Br 8.929466 8.464326 6.595324 6.597736 5.794730 36 37 36 H 0.000000 37 Br 7.541841 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475927 2.305967 -0.309734 2 6 0 -0.609052 3.567016 0.552218 3 6 0 -1.454622 4.662867 -0.105519 4 1 0 -1.539613 5.548097 0.536127 5 1 0 -1.013832 4.983047 -1.058182 6 1 0 -2.469841 4.304607 -0.317332 7 1 0 -1.051667 3.298085 1.522387 8 1 0 0.392182 3.964393 0.775485 9 6 0 0.404126 1.220543 0.324082 10 1 0 1.432308 1.595501 0.441394 11 1 0 0.033497 1.008208 1.337638 12 6 0 0.431218 -0.068073 -0.503973 13 6 0 1.275902 -1.152418 -0.063725 14 1 0 1.391524 -1.972692 -0.768522 15 6 0 1.258268 -1.605286 1.389945 16 1 0 0.228081 -1.924890 1.612254 17 1 0 1.910464 -2.470495 1.526986 18 1 0 1.559109 -0.832960 2.102594 19 1 0 0.622495 0.149351 -1.562917 20 1 0 -1.463714 1.872924 -0.511742 21 1 0 -0.052914 2.583986 -1.287969 22 1 0 -0.731619 -0.466036 -0.539577 23 8 0 -2.199233 -0.549529 -0.848364 24 6 0 -3.093123 -1.330789 -0.136186 25 6 0 -3.397679 -0.722813 1.260923 26 1 0 -4.130404 -1.306446 1.837246 27 1 0 -2.474775 -0.662215 1.853192 28 1 0 -3.787145 0.296164 1.146324 29 6 0 -4.418962 -1.406044 -0.939886 30 1 0 -4.231834 -1.858001 -1.922139 31 1 0 -5.196337 -1.995656 -0.432594 32 1 0 -4.810539 -0.395135 -1.108614 33 6 0 -2.579468 -2.779803 0.077691 34 1 0 -2.359314 -3.253320 -0.888523 35 1 0 -1.654410 -2.770921 0.667517 36 1 0 -3.304910 -3.413253 0.608346 37 35 0 3.607228 -0.515232 -0.230214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5079810 0.2533063 0.1829711 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1124.6066583060 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.51D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999902 -0.011955 -0.003127 0.006644 Ang= -1.61 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= 21821427. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 434. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 2361 1018. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 434. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2671 2551. Error on total polarization charges = 0.01000 SCF Done: E(RB3LYP) = -3080.64192827 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0068 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 0.000091099 -0.000246049 -0.000350596 2 6 -0.000075433 -0.000139374 0.000011394 3 6 0.000150195 -0.000030697 -0.000156560 4 1 -0.000050890 0.000019401 0.000015567 5 1 0.000001272 0.000020699 0.000027386 6 1 -0.000045321 0.000032105 0.000041826 7 1 -0.000025353 0.000016012 -0.000000133 8 1 -0.000023363 0.000052573 0.000043964 9 6 -0.000660628 -0.000319960 0.000070638 10 1 -0.000435284 -0.000222455 0.000224955 11 1 -0.000025828 0.000198785 -0.000290599 12 6 0.000861409 -0.004002463 -0.000296711 13 6 -0.007218379 0.003551008 0.009942377 14 1 0.000617425 -0.001442520 0.000364132 15 6 0.003503712 -0.002154040 -0.008861925 16 1 -0.000887988 0.000191116 0.002573383 17 1 -0.000881965 -0.000258913 0.000660154 18 1 0.003533479 0.000262038 -0.000724714 19 1 0.001081057 -0.000121806 0.000298130 20 1 -0.000347877 0.000582651 0.000269385 21 1 0.000026952 0.000080375 -0.000078327 22 1 -0.002212232 0.002027257 -0.000839800 23 8 0.000274218 0.000426162 -0.002196109 24 6 -0.000071466 -0.000440798 0.001610141 25 6 0.000084411 -0.000261607 -0.000213805 26 1 0.000063970 0.000003676 -0.000046911 27 1 0.000085097 -0.000155808 -0.000140507 28 1 0.000459862 -0.000200395 0.000310896 29 6 -0.000045840 0.000433378 0.000239944 30 1 0.000015144 -0.000111145 0.000081982 31 1 -0.000016924 0.000079453 -0.000037116 32 1 -0.000253921 -0.000083270 0.000068128 33 6 -0.000020402 -0.000497462 -0.000910705 34 1 0.000078092 -0.000495902 0.000682387 35 1 -0.000250047 -0.000213088 -0.000294780 36 1 0.000261092 -0.000114336 -0.000071407 37 35 0.002360657 0.003535399 -0.002026066 ------------------------------------------------------------------- Cartesian Forces: Max 0.009942377 RMS 0.001765627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006494459 RMS 0.000937350 Search for a saddle point. Step number 9 out of a maximum of 212 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 --- -0.02976 0.00092 0.00219 0.00253 0.00268 Eigenvalues --- 0.00348 0.00377 0.00470 0.00580 0.00679 Eigenvalues --- 0.01512 0.01985 0.02537 0.02615 0.02967 Eigenvalues --- 0.03125 0.03294 0.03354 0.03635 0.03973 Eigenvalues --- 0.03991 0.04042 0.04153 0.04263 0.04528 Eigenvalues --- 0.04574 0.04587 0.04659 0.04716 0.04722 Eigenvalues --- 0.04745 0.04865 0.04936 0.05402 0.05910 Eigenvalues --- 0.06174 0.06257 0.06394 0.06586 0.07116 Eigenvalues --- 0.07306 0.07479 0.07637 0.07828 0.09585 Eigenvalues --- 0.09878 0.10612 0.11047 0.11447 0.11834 Eigenvalues --- 0.11973 0.12125 0.12304 0.12374 0.12494 Eigenvalues --- 0.13263 0.13543 0.13610 0.13911 0.14340 Eigenvalues --- 0.14581 0.15496 0.15871 0.16135 0.16610 Eigenvalues --- 0.17321 0.17749 0.18150 0.20031 0.20296 Eigenvalues --- 0.22704 0.24219 0.24352 0.25612 0.27850 Eigenvalues --- 0.28437 0.29426 0.31172 0.31926 0.32261 Eigenvalues --- 0.32332 0.32438 0.32652 0.32707 0.32737 Eigenvalues --- 0.32937 0.33019 0.33110 0.33228 0.33264 Eigenvalues --- 0.33334 0.33341 0.33383 0.33514 0.33709 Eigenvalues --- 0.33778 0.33883 0.33982 0.34107 0.34270 Eigenvalues --- 0.34478 0.38567 0.44790 0.78248 1.66525 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.66356 -0.44535 -0.38176 0.14792 0.12121 D44 R14 D61 D38 D54 1 0.11495 0.10347 0.10241 0.09998 0.09657 RFO step: Lambda0=1.219694879D-04 Lambda=-2.59599996D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09737745 RMS(Int)= 0.00313704 Iteration 2 RMS(Cart)= 0.00459603 RMS(Int)= 0.00044222 Iteration 3 RMS(Cart)= 0.00001315 RMS(Int)= 0.00044218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89747 -0.00005 0.00000 0.00036 0.00036 2.89782 R2 2.89958 -0.00034 0.00000 -0.00059 -0.00059 2.89900 R3 2.07359 0.00021 0.00000 0.00013 0.00013 2.07371 R4 2.08143 -0.00001 0.00000 -0.00001 -0.00001 2.08141 R5 2.89597 0.00004 0.00000 0.00011 0.00012 2.89609 R6 2.07824 0.00002 0.00000 0.00030 0.00030 2.07853 R7 2.07889 -0.00001 0.00000 0.00007 0.00007 2.07897 R8 2.07230 0.00000 0.00000 0.00013 0.00013 2.07244 R9 2.07386 -0.00002 0.00000 -0.00010 -0.00010 2.07376 R10 2.07344 -0.00002 0.00000 -0.00001 -0.00001 2.07343 R11 2.08000 0.00045 0.00000 0.00390 0.00390 2.08390 R12 2.07848 0.00000 0.00000 0.00033 0.00033 2.07881 R13 2.89501 -0.00051 0.00000 -0.00588 -0.00589 2.88912 R14 2.72744 -0.00167 0.00000 -0.00824 -0.00824 2.71920 R15 2.07459 0.00051 0.00000 0.00037 0.00037 2.07496 R16 2.32354 0.00026 0.00000 0.09003 0.09003 2.41357 R17 2.05534 -0.00035 0.00000 0.00057 0.00057 2.05591 R18 2.87745 -0.00649 0.00000 0.00916 0.00922 2.88667 R19 4.57798 -0.00375 0.00000 -0.09672 -0.09548 4.48250 R20 2.08115 -0.00030 0.00000 -0.00823 -0.00823 2.07292 R21 2.06381 0.00052 0.00000 -0.00037 -0.00037 2.06344 R22 2.06566 -0.00089 0.00000 0.01181 0.01246 2.07811 R23 5.89696 -0.00125 0.00000 0.12137 0.12019 6.01715 R24 2.83850 -0.00053 0.00000 -0.11588 -0.11587 2.72263 R25 2.61616 -0.00207 0.00000 0.00192 0.00192 2.61808 R26 2.93626 -0.00038 0.00000 -0.00299 -0.00299 2.93327 R27 2.93331 -0.00024 0.00000 -0.00203 -0.00203 2.93127 R28 2.93317 0.00003 0.00000 -0.00257 -0.00257 2.93060 R29 2.07841 -0.00001 0.00000 -0.00055 -0.00055 2.07785 R30 2.07544 -0.00005 0.00000 -0.00020 -0.00020 2.07523 R31 2.07279 0.00058 0.00000 0.00146 0.00146 2.07425 R32 2.07363 -0.00005 0.00000 -0.00048 -0.00048 2.07315 R33 2.07810 0.00010 0.00000 -0.00031 -0.00031 2.07779 R34 2.07331 -0.00016 0.00000 -0.00093 -0.00093 2.07238 R35 2.07548 -0.00045 0.00000 -0.00203 -0.00203 2.07345 R36 2.07329 0.00017 0.00000 0.00056 0.00056 2.07385 R37 2.07794 -0.00015 0.00000 -0.00094 -0.00094 2.07700 A1 1.98164 0.00004 0.00000 -0.00140 -0.00139 1.98025 A2 1.92827 0.00003 0.00000 -0.00102 -0.00105 1.92723 A3 1.90184 -0.00007 0.00000 0.00232 0.00231 1.90414 A4 1.88934 -0.00030 0.00000 -0.00697 -0.00698 1.88236 A5 1.90197 0.00014 0.00000 0.00562 0.00561 1.90758 A6 1.85650 0.00016 0.00000 0.00173 0.00174 1.85825 A7 1.97659 -0.00007 0.00000 0.00188 0.00187 1.97846 A8 1.90683 0.00001 0.00000 -0.00184 -0.00183 1.90500 A9 1.90939 0.00003 0.00000 0.00102 0.00102 1.91041 A10 1.90861 0.00001 0.00000 -0.00177 -0.00176 1.90684 A11 1.90814 0.00005 0.00000 0.00126 0.00126 1.90940 A12 1.85000 -0.00003 0.00000 -0.00074 -0.00074 1.84926 A13 1.94860 -0.00009 0.00000 -0.00068 -0.00068 1.94791 A14 1.93862 0.00006 0.00000 0.00108 0.00108 1.93970 A15 1.93896 -0.00004 0.00000 -0.00053 -0.00053 1.93843 A16 1.87920 0.00002 0.00000 0.00005 0.00005 1.87925 A17 1.88055 0.00003 0.00000 -0.00028 -0.00028 1.88027 A18 1.87477 0.00003 0.00000 0.00038 0.00038 1.87516 A19 1.91645 0.00051 0.00000 0.00393 0.00392 1.92038 A20 1.90069 -0.00010 0.00000 -0.00730 -0.00728 1.89342 A21 1.96264 -0.00029 0.00000 0.00600 0.00595 1.96859 A22 1.85701 -0.00004 0.00000 -0.00411 -0.00411 1.85290 A23 1.90459 -0.00010 0.00000 -0.00030 -0.00032 1.90427 A24 1.91948 0.00004 0.00000 0.00124 0.00126 1.92075 A25 2.06852 -0.00168 0.00000 -0.01345 -0.01311 2.05542 A26 1.93678 -0.00014 0.00000 0.00293 0.00332 1.94010 A27 1.84541 0.00228 0.00000 0.04452 0.04452 1.88993 A28 1.91883 0.00176 0.00000 0.01224 0.01163 1.93046 A29 1.89563 -0.00175 0.00000 -0.02236 -0.02231 1.87332 A30 1.77312 -0.00035 0.00000 -0.02596 -0.02610 1.74702 A31 2.01658 0.00005 0.00000 -0.02445 -0.02460 1.99199 A32 2.10351 0.00019 0.00000 0.00348 0.00303 2.10654 A33 1.92265 -0.00186 0.00000 0.00235 0.00263 1.92528 A34 1.97748 -0.00019 0.00000 0.00124 0.00131 1.97879 A35 1.62235 -0.00122 0.00000 -0.01978 -0.02022 1.60213 A36 1.72640 0.00293 0.00000 0.04588 0.04500 1.77140 A37 1.86487 0.00287 0.00000 0.04625 0.04689 1.91176 A38 1.92677 0.00099 0.00000 -0.01059 -0.01259 1.91418 A39 1.99224 -0.00235 0.00000 -0.04661 -0.04586 1.94638 A40 1.87904 -0.00036 0.00000 0.03016 0.02997 1.90900 A41 1.90804 -0.00189 0.00000 -0.03344 -0.03374 1.87431 A42 1.88976 0.00078 0.00000 0.01802 0.01781 1.90757 A43 1.33378 0.00028 0.00000 -0.04400 -0.04427 1.28951 A44 2.16095 -0.00395 0.00000 -0.05842 -0.05842 2.10252 A45 1.94797 -0.00018 0.00000 0.00529 0.00535 1.95332 A46 1.88863 0.00082 0.00000 -0.00185 -0.00191 1.88673 A47 1.96495 -0.00117 0.00000 -0.01556 -0.01561 1.94934 A48 1.89347 -0.00069 0.00000 -0.00142 -0.00143 1.89205 A49 1.88204 0.00127 0.00000 0.01543 0.01545 1.89749 A50 1.88467 -0.00004 0.00000 -0.00182 -0.00188 1.88279 A51 1.97589 0.00004 0.00000 -0.00228 -0.00228 1.97361 A52 1.91960 -0.00027 0.00000 0.00328 0.00328 1.92288 A53 1.91681 -0.00004 0.00000 -0.00185 -0.00185 1.91496 A54 1.88234 0.00017 0.00000 -0.00043 -0.00043 1.88191 A55 1.88721 0.00006 0.00000 0.00138 0.00138 1.88859 A56 1.87912 0.00006 0.00000 -0.00001 -0.00001 1.87910 A57 1.91536 -0.00003 0.00000 0.00059 0.00059 1.91595 A58 1.97246 0.00009 0.00000 -0.00270 -0.00270 1.96976 A59 1.91750 -0.00034 0.00000 0.00042 0.00042 1.91792 A60 1.88878 0.00005 0.00000 0.00169 0.00169 1.89047 A61 1.87832 0.00013 0.00000 0.00026 0.00026 1.87858 A62 1.88879 0.00012 0.00000 -0.00013 -0.00013 1.88866 A63 1.92581 -0.00068 0.00000 -0.00854 -0.00854 1.91726 A64 1.92361 0.00051 0.00000 -0.00043 -0.00044 1.92317 A65 1.96705 -0.00007 0.00000 0.00180 0.00181 1.96886 A66 1.88329 -0.00020 0.00000 -0.00045 -0.00047 1.88282 A67 1.88434 0.00042 0.00000 0.01017 0.01018 1.89452 A68 1.87704 0.00003 0.00000 -0.00230 -0.00230 1.87474 A69 0.78162 -0.00184 0.00000 -0.02439 -0.02556 0.75606 A70 2.88625 -0.00038 0.00000 0.04524 0.04539 2.93164 A71 2.94125 -0.00056 0.00000 -0.04505 -0.04530 2.89595 D1 3.11139 0.00020 0.00000 0.00914 0.00913 3.12052 D2 -1.03985 0.00018 0.00000 0.00681 0.00681 -1.03305 D3 0.97819 0.00016 0.00000 0.00547 0.00547 0.98366 D4 -1.04547 -0.00013 0.00000 -0.00168 -0.00168 -1.04715 D5 1.08647 -0.00016 0.00000 -0.00401 -0.00400 1.08246 D6 3.10451 -0.00017 0.00000 -0.00535 -0.00534 3.09917 D7 0.98818 0.00004 0.00000 0.00120 0.00120 0.98937 D8 3.12012 0.00002 0.00000 -0.00113 -0.00113 3.11899 D9 -1.14502 0.00001 0.00000 -0.00247 -0.00247 -1.14749 D10 -1.09603 0.00007 0.00000 0.00863 0.00864 -1.08738 D11 0.93090 0.00024 0.00000 0.00174 0.00175 0.93266 D12 3.06295 0.00003 0.00000 0.00216 0.00216 3.06511 D13 3.03931 0.00021 0.00000 0.01600 0.01599 3.05530 D14 -1.21694 0.00039 0.00000 0.00911 0.00910 -1.20784 D15 0.91510 0.00018 0.00000 0.00953 0.00951 0.92461 D16 1.02712 0.00011 0.00000 0.01473 0.01474 1.04186 D17 3.05405 0.00028 0.00000 0.00784 0.00785 3.06190 D18 -1.09709 0.00007 0.00000 0.00826 0.00826 -1.08884 D19 3.13312 -0.00003 0.00000 -0.00504 -0.00504 3.12807 D20 -1.05230 -0.00002 0.00000 -0.00471 -0.00471 -1.05701 D21 1.03341 0.00002 0.00000 -0.00387 -0.00387 1.02955 D22 1.00217 -0.00000 0.00000 -0.00268 -0.00268 0.99949 D23 3.09993 0.00000 0.00000 -0.00235 -0.00235 3.09759 D24 -1.09754 0.00005 0.00000 -0.00150 -0.00150 -1.09904 D25 -1.01618 0.00000 0.00000 -0.00152 -0.00152 -1.01769 D26 1.08159 0.00001 0.00000 -0.00118 -0.00118 1.08041 D27 -3.11588 0.00005 0.00000 -0.00034 -0.00034 -3.11622 D28 3.08568 0.00123 0.00000 0.08012 0.08003 -3.11748 D29 0.84115 0.00034 0.00000 0.07167 0.07182 0.91297 D30 -1.06759 -0.00035 0.00000 0.07791 0.07782 -0.98976 D31 0.95474 0.00085 0.00000 0.07132 0.07123 1.02598 D32 -1.28979 -0.00004 0.00000 0.06287 0.06303 -1.22676 D33 3.08466 -0.00073 0.00000 0.06911 0.06903 -3.12949 D34 -1.07613 0.00093 0.00000 0.07575 0.07566 -1.00047 D35 2.96252 0.00004 0.00000 0.06730 0.06746 3.02998 D36 1.05378 -0.00065 0.00000 0.07354 0.07346 1.12725 D37 -2.96639 0.00084 0.00000 -0.02925 -0.02917 -2.99555 D38 0.83411 0.00084 0.00000 0.00163 0.00144 0.83555 D39 -1.15706 -0.00170 0.00000 -0.06397 -0.06387 -1.22093 D40 -0.71354 0.00087 0.00000 -0.02504 -0.02477 -0.73831 D41 3.08695 0.00087 0.00000 0.00585 0.00584 3.09279 D42 1.09579 -0.00167 0.00000 -0.05976 -0.05947 1.03631 D43 1.21241 0.00043 0.00000 -0.06089 -0.06098 1.15143 D44 -1.27028 0.00043 0.00000 -0.03000 -0.03037 -1.30065 D45 3.02174 -0.00211 0.00000 -0.09561 -0.09569 2.92605 D46 -1.64042 0.00050 0.00000 0.00785 0.00763 -1.63279 D47 0.65891 -0.00078 0.00000 0.02673 0.02558 0.68449 D48 2.67824 0.00041 0.00000 0.00166 0.00302 2.68126 D49 1.04322 -0.00076 0.00000 0.01302 0.01284 1.05606 D50 3.08168 0.00096 0.00000 0.06967 0.06965 -3.13186 D51 -1.06819 0.00105 0.00000 0.05157 0.05188 -1.01631 D52 -1.45303 -0.00085 0.00000 0.05225 0.05224 -1.40079 D53 0.58543 0.00088 0.00000 0.10890 0.10905 0.69448 D54 2.71875 0.00097 0.00000 0.09080 0.09128 2.81003 D55 3.13468 -0.00078 0.00000 0.05311 0.05389 -3.09462 D56 -1.11005 0.00095 0.00000 0.10976 0.11070 -0.99935 D57 1.02327 0.00104 0.00000 0.09166 0.09293 1.11620 D58 1.82301 -0.00036 0.00000 -0.00454 -0.00401 1.81900 D59 -2.39002 -0.00133 0.00000 -0.03957 -0.03910 -2.42912 D60 -0.39784 -0.00140 0.00000 -0.03635 -0.03643 -0.43427 D61 -0.73916 0.00045 0.00000 -0.01605 -0.01230 -0.75146 D62 -2.82642 -0.00032 0.00000 -0.02062 -0.01962 -2.84604 D63 1.41431 0.00070 0.00000 -0.04837 -0.04637 1.36794 D64 0.58056 0.00064 0.00000 0.05732 0.05815 0.63872 D65 1.28195 -0.00027 0.00000 -0.12835 -0.12836 1.15359 D66 -2.91905 -0.00072 0.00000 -0.12810 -0.12813 -3.04718 D67 -0.83748 -0.00095 0.00000 -0.14108 -0.14104 -0.97852 D68 3.10973 0.00039 0.00000 -0.01271 -0.01275 3.09698 D69 -1.06650 0.00043 0.00000 -0.01246 -0.01250 -1.07900 D70 0.99852 0.00031 0.00000 -0.01161 -0.01165 0.98687 D71 1.03041 -0.00007 0.00000 -0.01272 -0.01271 1.01770 D72 3.13736 -0.00002 0.00000 -0.01247 -0.01246 3.12491 D73 -1.08080 -0.00014 0.00000 -0.01162 -0.01161 -1.09241 D74 -1.00664 -0.00033 0.00000 -0.01810 -0.01807 -1.02471 D75 1.10031 -0.00028 0.00000 -0.01785 -0.01782 1.08249 D76 -3.11785 -0.00040 0.00000 -0.01700 -0.01698 -3.13482 D77 1.05148 -0.00036 0.00000 -0.02342 -0.02344 1.02804 D78 -3.12185 -0.00026 0.00000 -0.02265 -0.02267 3.13867 D79 -1.01044 -0.00029 0.00000 -0.02434 -0.02436 -1.03480 D80 -3.11545 -0.00051 0.00000 -0.01895 -0.01894 -3.13439 D81 -1.00559 -0.00041 0.00000 -0.01818 -0.01817 -1.02376 D82 1.10582 -0.00044 0.00000 -0.01988 -0.01987 1.08595 D83 -1.08009 0.00060 0.00000 -0.00247 -0.00246 -1.08255 D84 1.02978 0.00070 0.00000 -0.00170 -0.00169 1.02808 D85 3.14118 0.00067 0.00000 -0.00340 -0.00339 3.13779 D86 -0.99393 0.00010 0.00000 -0.01003 -0.01009 -1.00403 D87 1.08426 -0.00025 0.00000 -0.01621 -0.01626 1.06800 D88 -3.10186 0.00010 0.00000 -0.01824 -0.01829 -3.12014 D89 3.13271 0.00021 0.00000 -0.01744 -0.01741 3.11530 D90 -1.07228 -0.00014 0.00000 -0.02362 -0.02358 -1.09586 D91 1.02479 0.00020 0.00000 -0.02564 -0.02561 0.99918 D92 1.08994 0.00037 0.00000 -0.02297 -0.02296 1.06698 D93 -3.11505 0.00002 0.00000 -0.02915 -0.02913 3.13901 D94 -1.01798 0.00037 0.00000 -0.03117 -0.03115 -1.04914 Item Value Threshold Converged? Maximum Force 0.006494 0.000450 NO RMS Force 0.000937 0.000300 NO Maximum Displacement 0.334936 0.001800 NO RMS Displacement 0.097342 0.001200 NO Predicted change in Energy=-1.587547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207329 -0.089587 -0.190411 2 6 0 0.542344 -0.193121 1.302422 3 6 0 2.047783 -0.185260 1.589263 4 1 0 2.254333 -0.246681 2.664571 5 1 0 2.547304 -1.033957 1.105059 6 1 0 2.516549 0.731741 1.210792 7 1 0 0.066767 0.641834 1.837662 8 1 0 0.096440 -1.110171 1.715339 9 6 0 -1.298235 -0.126798 -0.482476 10 1 0 -1.722862 -1.090286 -0.154686 11 1 0 -1.790534 0.647228 0.124699 12 6 0 -1.619896 0.084348 -1.962123 13 6 0 -3.005081 0.099871 -2.351438 14 1 0 -3.164577 0.109577 -3.427580 15 6 0 -4.022442 0.938834 -1.580359 16 1 0 -3.737011 1.996905 -1.628291 17 1 0 -5.013560 0.810668 -2.020306 18 1 0 -4.056868 0.655491 -0.518357 19 1 0 -1.048423 -0.607742 -2.594646 20 1 0 0.608289 0.842151 -0.609100 21 1 0 0.703006 -0.912665 -0.728937 22 1 0 -1.109172 1.196177 -2.328532 23 8 0 -0.151482 2.190435 -2.740902 24 6 0 -0.504340 3.529408 -2.786235 25 6 0 -0.801306 4.098487 -1.372959 26 1 0 -1.040040 5.171773 -1.381889 27 1 0 -1.651196 3.568793 -0.922314 28 1 0 0.069206 3.946155 -0.721937 29 6 0 0.683832 4.320646 -3.393111 30 1 0 0.908397 3.940744 -4.397497 31 1 0 0.484717 5.399372 -3.468232 32 1 0 1.579729 4.179596 -2.776562 33 6 0 -1.743596 3.765309 -3.688234 34 1 0 -1.543517 3.393487 -4.700961 35 1 0 -2.609123 3.218225 -3.293362 36 1 0 -2.026726 4.825246 -3.754534 37 35 0 -3.939234 -2.071828 -2.157446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533462 0.000000 3 C 2.561965 1.532543 0.000000 4 H 3.516508 2.188430 1.096687 0.000000 5 H 2.836470 2.183076 1.097388 1.771358 0.000000 6 H 2.823198 2.182029 1.097211 1.771875 1.769128 7 H 2.160513 1.099912 2.161067 2.501736 3.081890 8 H 2.164665 1.100141 2.163121 2.510609 2.526853 9 C 1.534082 2.564759 3.935906 4.747527 4.258095 10 H 2.174468 2.838877 4.251846 4.947520 4.452465 11 H 2.152590 2.745093 4.191737 4.859112 4.754401 12 C 2.551071 3.925496 5.112426 6.043635 5.293748 13 C 3.876275 5.101055 6.414192 7.276117 6.637915 14 H 4.678533 6.017126 7.240465 8.161237 7.380926 15 C 4.569525 5.516250 6.939576 7.669600 7.366474 16 H 4.688151 5.630112 6.969816 7.704449 7.493326 17 H 5.605056 6.551044 7.992711 8.711391 8.386729 18 H 4.341205 5.018777 6.512732 7.125742 7.007482 19 H 2.761474 4.229608 5.222076 6.220765 5.176749 20 H 1.097362 2.174868 2.821438 3.822556 3.196545 21 H 1.101437 2.161012 2.776976 3.790257 2.603784 22 H 2.820978 4.223917 5.217647 6.190805 5.489340 23 O 3.439803 4.744597 5.406572 6.398954 5.698382 24 C 4.510199 5.627600 6.281486 7.181950 6.728967 25 C 4.467183 5.232681 5.936543 6.672260 6.610275 26 H 5.536917 6.204156 6.860043 7.522392 7.587162 27 H 4.168158 4.890098 5.838097 6.532743 6.551561 28 H 4.072936 4.632008 5.130790 5.815762 5.854947 29 C 5.471243 6.514764 6.854751 7.747417 7.237254 30 H 5.868103 7.050667 7.359579 8.319788 7.596827 31 H 6.399197 7.351084 7.694774 8.521780 8.158246 32 H 5.176638 6.069179 6.191241 7.046484 6.571477 33 C 5.558875 6.767668 7.604835 8.511030 8.026234 34 H 5.961738 7.297615 8.079096 9.051273 8.369406 35 H 5.338756 6.533778 7.557149 8.435386 8.000993 36 H 6.469123 7.573435 8.382300 9.233461 8.880746 37 Br 4.999249 5.965297 7.310358 8.058739 7.334596 6 7 8 9 10 6 H 0.000000 7 H 2.530312 0.000000 8 H 3.082878 1.756520 0.000000 9 C 4.261082 2.799476 2.782540 0.000000 10 H 4.812163 3.189429 2.609071 1.102752 0.000000 11 H 4.442713 2.526626 3.029729 1.100061 1.761133 12 C 5.253254 4.194519 4.230415 1.528857 2.158053 13 C 6.601298 5.222886 5.255693 2.541205 2.808252 14 H 7.360487 6.200617 6.210606 3.494674 3.772273 15 C 7.112792 5.337856 5.659084 3.124455 3.382002 16 H 6.983412 5.321444 5.960631 3.430835 3.969767 17 H 8.194435 6.381391 6.614890 4.128850 4.233539 18 H 6.797468 4.749250 5.035566 2.867633 2.937274 19 H 5.383734 4.738189 4.487663 2.180591 2.577037 20 H 2.639252 2.513964 3.078403 2.142366 3.061873 21 H 3.123389 3.067360 2.526147 2.164092 2.499229 22 H 5.088060 4.364321 4.808912 2.279020 3.214052 23 O 4.986187 4.838289 5.550995 3.432943 4.463280 24 C 5.738374 5.481302 6.492365 4.393793 5.454486 25 C 5.386920 4.796882 6.121572 4.346600 5.408957 26 H 6.251816 5.666646 7.095578 5.380563 6.417604 27 H 5.474404 4.374466 5.648375 3.738372 4.722436 28 H 4.478547 4.179724 5.613153 4.303044 5.375781 29 C 6.118416 6.424595 7.478975 5.672755 6.749649 30 H 6.658585 7.104108 7.971059 6.061478 7.087752 31 H 6.914361 7.138723 8.330325 6.529335 7.613714 32 H 5.353907 6.007984 7.096404 5.664851 6.749295 33 C 7.166018 6.600684 7.506973 5.061989 6.005263 34 H 7.649696 7.274490 8.008827 5.499836 6.387879 35 H 7.262404 6.334475 7.151375 4.561654 5.403703 36 H 7.877346 7.290836 8.346048 5.979950 6.931432 37 Br 7.802702 6.274782 5.675378 3.682872 3.144325 11 12 13 14 15 11 H 0.000000 12 C 2.168127 0.000000 13 C 2.811757 1.438939 0.000000 14 H 3.846524 2.129375 1.087940 0.000000 15 C 2.823768 2.578394 1.527562 2.199051 0.000000 16 H 2.946756 2.872541 2.158101 2.669668 1.096942 17 H 3.875004 3.471006 2.156124 2.427074 1.091923 18 H 2.355814 2.889550 2.185213 3.091567 1.099689 19 H 3.085533 1.098023 2.094845 2.384624 3.502208 20 H 2.516109 2.714728 4.079604 4.766027 4.732479 21 H 3.062630 2.812589 4.172247 4.825541 5.146146 22 H 2.604599 1.277207 2.190179 2.571633 3.018796 23 O 3.644124 2.682971 3.558815 3.725619 4.230566 24 C 4.293575 3.713767 4.266671 4.379889 4.532356 25 C 3.890081 4.138902 4.669366 5.071284 4.516873 26 H 4.827479 5.153134 5.524998 5.858697 5.181880 27 H 3.106636 3.636418 3.988586 4.531319 3.601737 28 H 3.880508 4.393709 5.186561 5.700631 5.149995 29 C 5.656100 5.030021 5.701588 5.704782 6.072210 30 H 6.211419 5.214892 5.852690 5.675183 6.423465 31 H 6.377208 5.911619 6.442874 6.426580 6.616264 32 H 5.679226 5.260415 6.151859 6.284689 6.581623 33 C 4.925757 4.067460 4.100464 3.930841 4.198242 34 H 5.557873 4.296216 4.301667 3.877293 4.680657 35 H 4.354681 3.545694 3.281484 3.160734 3.182369 36 H 5.706142 5.084718 5.025437 4.862009 4.879971 37 Br 4.149502 3.172787 2.372035 2.640428 3.066601 16 17 18 19 20 16 H 0.000000 17 H 1.786173 0.000000 18 H 1.770213 1.787510 0.000000 19 H 3.866074 4.250184 3.867489 0.000000 20 H 4.610189 5.796351 4.669772 2.964672 0.000000 21 H 5.384067 6.108734 5.015960 2.577081 1.761451 22 H 2.834967 3.935463 3.501141 1.824454 2.455902 23 O 3.759171 5.105176 4.748452 2.942055 2.634331 24 C 3.760260 5.320833 5.101287 4.177170 3.633072 25 C 3.619420 5.382555 4.814899 4.868488 3.629623 26 H 4.173026 5.934280 5.499431 5.905391 4.696788 27 H 2.705524 4.485347 3.799706 4.539105 3.554990 28 H 4.371309 6.111592 5.281515 5.049169 3.152489 29 C 5.297000 6.831166 6.646188 5.284625 4.456048 30 H 5.746897 7.107601 7.105946 5.269549 4.903397 31 H 5.725832 7.306418 7.199456 6.260918 5.381280 32 H 5.860920 7.442652 7.020686 5.464328 4.096355 33 C 3.368133 4.712171 5.007027 4.561006 4.853585 34 H 4.025315 5.089015 5.595332 4.548793 5.280428 35 H 2.352916 3.632950 4.045272 4.190705 4.816921 36 H 3.930075 5.295806 5.655190 5.640902 5.718576 37 Br 4.107978 3.079247 3.184136 3.269783 5.618596 21 22 23 24 25 21 H 0.000000 22 H 3.207788 0.000000 23 O 3.795705 1.440752 0.000000 24 C 5.042040 2.453423 1.385429 0.000000 25 C 5.271561 3.071043 2.436022 1.552220 0.000000 26 H 6.362777 4.087331 3.394823 2.226325 1.099553 27 H 5.065878 2.810791 2.730618 2.188842 1.098167 28 H 4.899988 3.395895 2.684674 2.182649 1.097645 29 C 5.872456 3.756395 2.379270 1.551164 2.517142 30 H 6.087371 3.985455 2.632724 2.182015 3.477901 31 H 6.884271 4.637483 3.351274 2.222638 2.781426 32 H 5.558104 4.041250 2.637257 2.183159 2.765142 33 C 6.052002 2.975185 2.431562 1.550808 2.521788 34 H 6.274295 3.262706 2.688295 2.182783 3.481883 35 H 5.883087 2.696188 2.720581 2.187264 2.780470 36 H 7.037704 4.005687 3.389132 2.221363 2.775200 37 Br 4.993465 4.326475 5.731873 6.600585 6.966692 26 27 28 29 30 26 H 0.000000 27 H 1.776025 0.000000 28 H 1.779917 1.772664 0.000000 29 C 2.782295 3.481735 2.766438 0.000000 30 H 3.795488 4.332062 3.770147 1.097062 0.000000 31 H 2.594130 3.794054 3.134745 1.099518 1.780627 32 H 3.129332 3.774943 2.560792 1.096659 1.770640 33 C 2.791479 2.774431 3.481073 2.507569 2.750800 34 H 3.798951 3.784244 4.328851 2.744299 2.530507 35 H 3.151523 2.581161 3.783590 3.474023 3.756873 36 H 2.592889 3.121084 3.789772 2.780714 3.132203 37 Br 7.840699 6.211061 7.371866 7.985195 8.041665 31 32 33 34 35 31 H 0.000000 32 H 1.779133 0.000000 33 C 2.771992 3.470917 0.000000 34 H 3.107560 3.751792 1.097224 0.000000 35 H 3.789436 4.328718 1.097434 1.774139 0.000000 36 H 2.592091 3.792072 1.099101 1.783017 1.770418 37 Br 8.781135 8.361971 6.421551 6.486802 5.571729 36 37 36 H 0.000000 37 Br 7.333349 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528824 2.354917 -0.309244 2 6 0 -0.630334 3.647224 0.509991 3 6 0 -1.551585 4.696394 -0.121852 4 1 0 -1.613897 5.602103 0.493396 5 1 0 -1.191283 4.992559 -1.115195 6 1 0 -2.569263 4.305008 -0.244414 7 1 0 -0.993653 3.406588 1.519892 8 1 0 0.373910 4.075973 0.644073 9 6 0 0.415671 1.314357 0.306039 10 1 0 1.442501 1.714276 0.347845 11 1 0 0.111824 1.141073 1.349008 12 6 0 0.423998 -0.006479 -0.463848 13 6 0 1.251873 -1.070454 0.039268 14 1 0 1.326400 -1.928394 -0.625561 15 6 0 1.219459 -1.450863 1.518350 16 1 0 0.206650 -1.770532 1.792779 17 1 0 1.919831 -2.267929 1.703225 18 1 0 1.479812 -0.596810 2.160321 19 1 0 0.614268 0.158872 -1.532545 20 1 0 -1.517343 1.890530 -0.415911 21 1 0 -0.187228 2.599541 -1.327397 22 1 0 -0.773409 -0.447876 -0.515273 23 8 0 -2.151230 -0.620244 -0.899546 24 6 0 -2.996774 -1.416543 -0.144313 25 6 0 -3.246221 -0.820962 1.267228 26 1 0 -3.950528 -1.414928 1.867371 27 1 0 -2.301557 -0.756722 1.823513 28 1 0 -3.647865 0.196323 1.174285 29 6 0 -4.357274 -1.511331 -0.883343 30 1 0 -4.207675 -1.937329 -1.883189 31 1 0 -5.091009 -2.132239 -0.349447 32 1 0 -4.783834 -0.508964 -1.009702 33 6 0 -2.439726 -2.855183 0.013862 34 1 0 -2.281695 -3.304320 -0.974674 35 1 0 -1.472530 -2.832011 0.531894 36 1 0 -3.107167 -3.509272 0.592406 37 35 0 3.544657 -0.542858 -0.262947 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4909389 0.2625383 0.1861058 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1129.2223446508 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999957 0.005566 -0.002043 -0.007164 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= 21099312. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 436. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1885 925. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1734 1687. Error on total polarization charges = 0.00985 SCF Done: E(RB3LYP) = -3080.64264364 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0068 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 -0.000484636 0.000009257 0.000335625 2 6 0.000165966 0.000145553 0.000041174 3 6 0.000081433 -0.000087942 -0.000066570 4 1 -0.000013134 -0.000012467 -0.000024775 5 1 -0.000008311 0.000017597 -0.000020000 6 1 0.000004421 0.000022115 0.000019932 7 1 -0.000082529 -0.000043571 0.000000029 8 1 0.000058778 0.000012095 -0.000120961 9 6 0.000622339 0.000361529 -0.000028481 10 1 0.000025772 0.000360899 0.000198210 11 1 0.000085363 0.000039700 -0.000259674 12 6 0.000057331 0.000319412 0.000044740 13 6 -0.002422518 0.009126253 0.001895110 14 1 -0.000795807 -0.000420506 0.000394695 15 6 0.004885209 -0.011502882 -0.000181342 16 1 0.000513570 0.001048690 -0.001911378 17 1 -0.001170632 0.001923319 0.001913457 18 1 -0.000894200 0.000742903 -0.004383269 19 1 0.000633785 0.000018827 0.000267282 20 1 0.000653520 -0.000360893 -0.000432350 21 1 -0.000049632 0.000312987 -0.000174427 22 1 -0.000408991 -0.000327291 0.000965738 23 8 0.000135394 -0.002208378 0.000379249 24 6 0.000243624 0.000916438 -0.000311557 25 6 -0.000070387 -0.000838461 0.000057979 26 1 0.000062134 -0.000060219 -0.000083321 27 1 0.000023242 0.000054579 -0.000008060 28 1 -0.000237431 0.000210261 -0.000084559 29 6 0.000000415 0.000212573 0.000665816 30 1 -0.000128224 -0.000009258 0.000143688 31 1 -0.000012053 0.000000109 -0.000072007 32 1 0.000217654 -0.000080221 0.000274499 33 6 -0.001137475 -0.000329192 0.001210599 34 1 -0.000332776 -0.000036404 0.000035258 35 1 0.000015791 -0.000166482 -0.000434962 36 1 0.000436816 0.000208024 -0.000827647 37 35 -0.000673821 0.000421046 0.000582259 ------------------------------------------------------------------- Cartesian Forces: Max 0.011502882 RMS 0.001646006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007263735 RMS 0.000935499 Search for a saddle point. Step number 10 out of a maximum of 212 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 --- -0.03054 0.00038 0.00219 0.00256 0.00268 Eigenvalues --- 0.00350 0.00379 0.00469 0.00582 0.00696 Eigenvalues --- 0.01558 0.02123 0.02532 0.02611 0.02965 Eigenvalues --- 0.03284 0.03351 0.03432 0.03640 0.03978 Eigenvalues --- 0.03993 0.04052 0.04153 0.04264 0.04529 Eigenvalues --- 0.04574 0.04588 0.04655 0.04716 0.04722 Eigenvalues --- 0.04744 0.04864 0.04929 0.05384 0.05910 Eigenvalues --- 0.06166 0.06292 0.06400 0.06585 0.07115 Eigenvalues --- 0.07315 0.07479 0.07629 0.07827 0.09649 Eigenvalues --- 0.09915 0.10617 0.11069 0.11458 0.11834 Eigenvalues --- 0.11972 0.12126 0.12305 0.12398 0.12494 Eigenvalues --- 0.13265 0.13545 0.13617 0.13915 0.14339 Eigenvalues --- 0.14582 0.15602 0.15880 0.16136 0.16619 Eigenvalues --- 0.17320 0.17777 0.18081 0.20035 0.20345 Eigenvalues --- 0.22704 0.24219 0.24352 0.25613 0.27850 Eigenvalues --- 0.28439 0.29427 0.31172 0.31901 0.32112 Eigenvalues --- 0.32269 0.32423 0.32651 0.32706 0.32737 Eigenvalues --- 0.32937 0.33019 0.33110 0.33228 0.33264 Eigenvalues --- 0.33334 0.33341 0.33384 0.33515 0.33709 Eigenvalues --- 0.33772 0.33883 0.33982 0.34108 0.34269 Eigenvalues --- 0.34478 0.38578 0.44814 0.78382 1.66565 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 -0.66815 0.42904 0.38171 -0.14920 -0.12644 D44 D61 D67 D66 D38 1 -0.11855 -0.11321 -0.10759 -0.10500 -0.10298 RFO step: Lambda0=5.272675190D-05 Lambda=-1.38403360D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13731356 RMS(Int)= 0.00516908 Iteration 2 RMS(Cart)= 0.00837114 RMS(Int)= 0.00025538 Iteration 3 RMS(Cart)= 0.00002916 RMS(Int)= 0.00025461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89782 -0.00008 0.00000 -0.00088 -0.00088 2.89695 R2 2.89900 0.00025 0.00000 0.00064 0.00064 2.89964 R3 2.07371 0.00010 0.00000 -0.00128 -0.00128 2.07243 R4 2.08141 -0.00017 0.00000 -0.00001 -0.00001 2.08140 R5 2.89609 0.00003 0.00000 0.00018 0.00018 2.89627 R6 2.07853 0.00000 0.00000 0.00022 0.00022 2.07875 R7 2.07897 -0.00009 0.00000 -0.00026 -0.00026 2.07871 R8 2.07244 -0.00003 0.00000 -0.00004 -0.00004 2.07240 R9 2.07376 -0.00001 0.00000 -0.00010 -0.00010 2.07367 R10 2.07343 0.00002 0.00000 0.00003 0.00003 2.07346 R11 2.08390 -0.00027 0.00000 -0.00102 -0.00102 2.08288 R12 2.07881 -0.00015 0.00000 -0.00150 -0.00150 2.07732 R13 2.88912 -0.00035 0.00000 -0.00089 -0.00089 2.88823 R14 2.71920 0.00100 0.00000 0.00903 0.00903 2.72823 R15 2.07496 0.00016 0.00000 0.00079 0.00079 2.07576 R16 2.41357 -0.00320 0.00000 -0.05014 -0.05014 2.36343 R17 2.05591 -0.00028 0.00000 -0.00070 -0.00070 2.05521 R18 2.88667 -0.00726 0.00000 -0.01402 -0.01396 2.87272 R19 4.48250 0.00146 0.00000 -0.02838 -0.02810 4.45440 R20 2.07292 0.00123 0.00000 0.01048 0.01048 2.08340 R21 2.06344 0.00006 0.00000 0.00062 0.00062 2.06406 R22 2.07811 -0.00371 0.00000 -0.02590 -0.02508 2.05303 R23 6.01715 -0.00210 0.00000 0.08754 0.08703 6.10417 R24 2.72263 -0.00231 0.00000 0.05691 0.05691 2.77953 R25 2.61808 0.00028 0.00000 -0.00128 -0.00128 2.61680 R26 2.93327 -0.00031 0.00000 -0.00006 -0.00006 2.93321 R27 2.93127 -0.00028 0.00000 0.00007 0.00007 2.93134 R28 2.93060 0.00079 0.00000 0.00474 0.00474 2.93534 R29 2.07785 -0.00007 0.00000 0.00035 0.00035 2.07820 R30 2.07523 -0.00005 0.00000 -0.00073 -0.00073 2.07450 R31 2.07425 -0.00027 0.00000 -0.00070 -0.00070 2.07355 R32 2.07315 -0.00015 0.00000 -0.00046 -0.00046 2.07269 R33 2.07779 0.00001 0.00000 0.00031 0.00031 2.07810 R34 2.07238 0.00033 0.00000 0.00086 0.00086 2.07325 R35 2.07345 -0.00008 0.00000 0.00096 0.00096 2.07442 R36 2.07385 -0.00008 0.00000 -0.00188 -0.00188 2.07197 R37 2.07700 0.00014 0.00000 0.00102 0.00102 2.07802 A1 1.98025 0.00033 0.00000 0.00399 0.00397 1.98423 A2 1.92723 -0.00014 0.00000 0.00303 0.00300 1.93023 A3 1.90414 0.00008 0.00000 0.00057 0.00058 1.90472 A4 1.88236 0.00019 0.00000 0.00386 0.00383 1.88620 A5 1.90758 -0.00025 0.00000 -0.00371 -0.00371 1.90387 A6 1.85825 -0.00025 0.00000 -0.00861 -0.00860 1.84964 A7 1.97846 -0.00006 0.00000 -0.00082 -0.00082 1.97765 A8 1.90500 0.00003 0.00000 0.00079 0.00079 1.90579 A9 1.91041 -0.00006 0.00000 -0.00028 -0.00028 1.91013 A10 1.90684 0.00003 0.00000 0.00035 0.00035 1.90719 A11 1.90940 0.00005 0.00000 0.00028 0.00028 1.90968 A12 1.84926 0.00000 0.00000 -0.00028 -0.00028 1.84898 A13 1.94791 0.00000 0.00000 -0.00012 -0.00012 1.94779 A14 1.93970 -0.00000 0.00000 0.00009 0.00009 1.93979 A15 1.93843 0.00000 0.00000 -0.00020 -0.00020 1.93822 A16 1.87925 0.00001 0.00000 0.00027 0.00027 1.87952 A17 1.88027 -0.00001 0.00000 -0.00018 -0.00018 1.88009 A18 1.87516 -0.00000 0.00000 0.00016 0.00016 1.87531 A19 1.92038 0.00020 0.00000 -0.00150 -0.00148 1.91890 A20 1.89342 0.00060 0.00000 0.00761 0.00760 1.90101 A21 1.96859 -0.00132 0.00000 -0.01030 -0.01030 1.95829 A22 1.85290 -0.00023 0.00000 -0.00175 -0.00175 1.85115 A23 1.90427 0.00073 0.00000 0.00850 0.00850 1.91277 A24 1.92075 0.00008 0.00000 -0.00212 -0.00211 1.91864 A25 2.05542 0.00252 0.00000 0.01834 0.01832 2.07374 A26 1.94010 -0.00082 0.00000 -0.00937 -0.00938 1.93071 A27 1.88993 -0.00236 0.00000 -0.02424 -0.02421 1.86571 A28 1.93046 -0.00052 0.00000 0.00253 0.00247 1.93293 A29 1.87332 0.00001 0.00000 -0.00370 -0.00357 1.86975 A30 1.74702 0.00085 0.00000 0.01501 0.01490 1.76192 A31 1.99199 0.00071 0.00000 0.01252 0.01253 2.00451 A32 2.10654 -0.00018 0.00000 -0.00742 -0.00863 2.09790 A33 1.92528 0.00018 0.00000 -0.00047 -0.00062 1.92466 A34 1.97879 -0.00028 0.00000 -0.01085 -0.00989 1.96890 A35 1.60213 -0.00053 0.00000 0.02785 0.02749 1.62962 A36 1.77140 -0.00006 0.00000 -0.01529 -0.01469 1.75672 A37 1.91176 -0.00233 0.00000 -0.03407 -0.03420 1.87757 A38 1.91418 0.00279 0.00000 0.02108 0.02110 1.93528 A39 1.94638 0.00171 0.00000 0.03375 0.03297 1.97936 A40 1.90900 -0.00077 0.00000 -0.03072 -0.03071 1.87829 A41 1.87431 0.00044 0.00000 0.02607 0.02635 1.90066 A42 1.90757 -0.00195 0.00000 -0.01750 -0.01763 1.88994 A43 1.28951 -0.00066 0.00000 -0.07126 -0.07111 1.21840 A44 2.10252 -0.00366 0.00000 -0.00888 -0.00888 2.09365 A45 1.95332 0.00002 0.00000 0.00282 0.00283 1.95615 A46 1.88673 0.00011 0.00000 0.00317 0.00318 1.88990 A47 1.94934 -0.00030 0.00000 -0.00157 -0.00158 1.94777 A48 1.89205 -0.00027 0.00000 -0.00654 -0.00654 1.88551 A49 1.89749 -0.00013 0.00000 -0.00078 -0.00078 1.89672 A50 1.88279 0.00060 0.00000 0.00274 0.00273 1.88552 A51 1.97361 -0.00021 0.00000 -0.00146 -0.00146 1.97215 A52 1.92288 0.00005 0.00000 0.00364 0.00364 1.92652 A53 1.91496 0.00023 0.00000 -0.00201 -0.00201 1.91295 A54 1.88191 0.00004 0.00000 -0.00050 -0.00050 1.88141 A55 1.88859 -0.00007 0.00000 -0.00097 -0.00098 1.88761 A56 1.87910 -0.00004 0.00000 0.00140 0.00140 1.88050 A57 1.91595 -0.00017 0.00000 -0.00175 -0.00175 1.91420 A58 1.96976 0.00008 0.00000 0.00176 0.00176 1.97152 A59 1.91792 -0.00011 0.00000 -0.00064 -0.00064 1.91728 A60 1.89047 0.00003 0.00000 -0.00003 -0.00003 1.89044 A61 1.87858 0.00013 0.00000 0.00096 0.00096 1.87954 A62 1.88866 0.00006 0.00000 -0.00028 -0.00028 1.88838 A63 1.91726 0.00015 0.00000 -0.00205 -0.00205 1.91521 A64 1.92317 0.00040 0.00000 0.00440 0.00437 1.92755 A65 1.96886 0.00012 0.00000 0.00459 0.00457 1.97342 A66 1.88282 -0.00043 0.00000 -0.00602 -0.00602 1.87681 A67 1.89452 -0.00042 0.00000 -0.00744 -0.00744 1.88708 A68 1.87474 0.00014 0.00000 0.00604 0.00599 1.88074 A69 0.75606 -0.00124 0.00000 -0.00985 -0.01036 0.74570 A70 2.93164 -0.00188 0.00000 -0.00799 -0.00797 2.92368 A71 2.89595 0.00269 0.00000 0.02266 0.02269 2.91864 D1 3.12052 -0.00011 0.00000 0.00759 0.00759 3.12811 D2 -1.03305 -0.00008 0.00000 0.00805 0.00805 -1.02500 D3 0.98366 -0.00009 0.00000 0.00800 0.00800 0.99166 D4 -1.04715 0.00027 0.00000 0.01759 0.01760 -1.02955 D5 1.08246 0.00030 0.00000 0.01805 0.01806 1.10052 D6 3.09917 0.00028 0.00000 0.01800 0.01801 3.11718 D7 0.98937 -0.00007 0.00000 0.00923 0.00923 0.99860 D8 3.11899 -0.00004 0.00000 0.00969 0.00969 3.12868 D9 -1.14749 -0.00006 0.00000 0.00964 0.00964 -1.13785 D10 -1.08738 -0.00007 0.00000 0.01643 0.01645 -1.07094 D11 0.93266 0.00011 0.00000 0.01783 0.01784 0.95050 D12 3.06511 -0.00023 0.00000 0.01372 0.01371 3.07882 D13 3.05530 -0.00024 0.00000 0.00715 0.00715 3.06246 D14 -1.20784 -0.00007 0.00000 0.00855 0.00855 -1.19929 D15 0.92461 -0.00041 0.00000 0.00444 0.00442 0.92903 D16 1.04186 0.00008 0.00000 0.01718 0.01719 1.05904 D17 3.06190 0.00026 0.00000 0.01857 0.01858 3.08048 D18 -1.08884 -0.00009 0.00000 0.01446 0.01445 -1.07439 D19 3.12807 0.00004 0.00000 0.00162 0.00162 3.12969 D20 -1.05701 0.00005 0.00000 0.00194 0.00194 -1.05507 D21 1.02955 0.00005 0.00000 0.00207 0.00207 1.03162 D22 0.99949 0.00001 0.00000 0.00091 0.00091 1.00039 D23 3.09759 0.00002 0.00000 0.00124 0.00124 3.09882 D24 -1.09904 0.00002 0.00000 0.00136 0.00136 -1.09768 D25 -1.01769 -0.00003 0.00000 0.00090 0.00090 -1.01680 D26 1.08041 -0.00002 0.00000 0.00123 0.00123 1.08163 D27 -3.11622 -0.00003 0.00000 0.00135 0.00135 -3.11487 D28 -3.11748 0.00012 0.00000 0.05354 0.05353 -3.06395 D29 0.91297 -0.00064 0.00000 0.04216 0.04222 0.95520 D30 -0.98976 -0.00001 0.00000 0.04172 0.04162 -0.94814 D31 1.02598 0.00024 0.00000 0.05634 0.05636 1.08233 D32 -1.22676 -0.00052 0.00000 0.04496 0.04505 -1.18171 D33 -3.12949 0.00011 0.00000 0.04453 0.04445 -3.08504 D34 -1.00047 0.00005 0.00000 0.05474 0.05476 -0.94571 D35 3.02998 -0.00071 0.00000 0.04337 0.04345 3.07343 D36 1.12725 -0.00008 0.00000 0.04293 0.04285 1.17010 D37 -2.99555 -0.00043 0.00000 -0.01795 -0.01793 -3.01349 D38 0.83555 -0.00070 0.00000 -0.00593 -0.00595 0.82960 D39 -1.22093 -0.00063 0.00000 0.02091 0.02077 -1.20017 D40 -0.73831 0.00017 0.00000 -0.01226 -0.01214 -0.75045 D41 3.09279 -0.00010 0.00000 -0.00024 -0.00016 3.09263 D42 1.03631 -0.00003 0.00000 0.02659 0.02656 1.06287 D43 1.15143 0.00093 0.00000 0.00445 0.00450 1.15593 D44 -1.30065 0.00066 0.00000 0.01647 0.01649 -1.28417 D45 2.92605 0.00073 0.00000 0.04330 0.04320 2.96925 D46 -1.63279 -0.00062 0.00000 0.00825 0.00805 -1.62474 D47 0.68449 -0.00035 0.00000 0.00055 0.00054 0.68504 D48 2.68126 0.00023 0.00000 0.01637 0.01659 2.69785 D49 1.05606 0.00085 0.00000 0.14335 0.14317 1.19922 D50 -3.13186 0.00019 0.00000 0.09755 0.09745 -3.03441 D51 -1.01631 0.00075 0.00000 0.11198 0.11259 -0.90372 D52 -1.40079 0.00023 0.00000 0.14684 0.14680 -1.25399 D53 0.69448 -0.00043 0.00000 0.10105 0.10108 0.79556 D54 2.81003 0.00013 0.00000 0.11547 0.11622 2.92625 D55 -3.09462 0.00092 0.00000 0.12550 0.12533 -2.96929 D56 -0.99935 0.00026 0.00000 0.07971 0.07961 -0.91974 D57 1.11620 0.00082 0.00000 0.09413 0.09476 1.21096 D58 1.81900 0.00002 0.00000 -0.02650 -0.02545 1.79355 D59 -2.42912 0.00060 0.00000 -0.00101 0.00018 -2.42894 D60 -0.43427 0.00018 0.00000 -0.00748 -0.00555 -0.43982 D61 -0.75146 -0.00119 0.00000 -0.04562 -0.04541 -0.79687 D62 -2.84604 0.00038 0.00000 -0.04033 -0.04065 -2.88669 D63 1.36794 0.00211 0.00000 -0.00897 -0.00908 1.35886 D64 0.63872 -0.00068 0.00000 0.03522 0.03493 0.67364 D65 1.15359 -0.00074 0.00000 -0.12650 -0.12650 1.02709 D66 -3.04718 -0.00099 0.00000 -0.13083 -0.13083 3.10518 D67 -0.97852 -0.00037 0.00000 -0.12639 -0.12640 -1.10491 D68 3.09698 0.00015 0.00000 -0.03160 -0.03160 3.06538 D69 -1.07900 0.00010 0.00000 -0.03064 -0.03064 -1.10964 D70 0.98687 0.00022 0.00000 -0.02795 -0.02795 0.95892 D71 1.01770 0.00018 0.00000 -0.03300 -0.03300 0.98470 D72 3.12491 0.00013 0.00000 -0.03204 -0.03204 3.09287 D73 -1.09241 0.00025 0.00000 -0.02935 -0.02935 -1.12176 D74 -1.02471 -0.00031 0.00000 -0.03224 -0.03224 -1.05695 D75 1.08249 -0.00036 0.00000 -0.03128 -0.03128 1.05121 D76 -3.13482 -0.00024 0.00000 -0.02859 -0.02859 3.11977 D77 1.02804 0.00002 0.00000 -0.03352 -0.03351 0.99453 D78 3.13867 -0.00001 0.00000 -0.03362 -0.03361 3.10506 D79 -1.03480 0.00004 0.00000 -0.03325 -0.03324 -1.06805 D80 -3.13439 -0.00004 0.00000 -0.03208 -0.03208 3.11672 D81 -1.02376 -0.00007 0.00000 -0.03218 -0.03218 -1.05594 D82 1.08595 -0.00003 0.00000 -0.03181 -0.03181 1.05414 D83 -1.08255 -0.00002 0.00000 -0.03502 -0.03503 -1.11758 D84 1.02808 -0.00005 0.00000 -0.03512 -0.03513 0.99295 D85 3.13779 -0.00001 0.00000 -0.03475 -0.03476 3.10303 D86 -1.00403 -0.00010 0.00000 -0.00838 -0.00838 -1.01241 D87 1.06800 -0.00029 0.00000 -0.01435 -0.01437 1.05363 D88 -3.12014 0.00025 0.00000 -0.00052 -0.00050 -3.12064 D89 3.11530 0.00017 0.00000 -0.01036 -0.01036 3.10494 D90 -1.09586 -0.00002 0.00000 -0.01633 -0.01635 -1.11220 D91 0.99918 0.00052 0.00000 -0.00249 -0.00248 0.99670 D92 1.06698 0.00024 0.00000 -0.00369 -0.00369 1.06329 D93 3.13901 0.00004 0.00000 -0.00966 -0.00968 3.12933 D94 -1.04914 0.00059 0.00000 0.00418 0.00419 -1.04495 Item Value Threshold Converged? Maximum Force 0.007264 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.613201 0.001800 NO RMS Displacement 0.140082 0.001200 NO Predicted change in Energy=-8.371199D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202727 -0.057093 -0.236689 2 6 0 0.599489 -0.144590 1.241489 3 6 0 2.114457 -0.090081 1.467064 4 1 0 2.366023 -0.142618 2.533191 5 1 0 2.619805 -0.924016 0.963752 6 1 0 2.538964 0.840188 1.069196 7 1 0 0.120345 0.677257 1.793802 8 1 0 0.198578 -1.073211 1.673855 9 6 0 -1.311511 -0.129747 -0.473870 10 1 0 -1.703094 -1.093985 -0.110861 11 1 0 -1.804457 0.645422 0.129877 12 6 0 -1.674435 0.048631 -1.947786 13 6 0 -3.068408 0.102244 -2.319653 14 1 0 -3.255898 0.104412 -3.390936 15 6 0 -4.031175 0.992913 -1.551067 16 1 0 -3.764100 2.039692 -1.771068 17 1 0 -5.058722 0.836350 -1.886704 18 1 0 -3.996576 0.839379 -0.476109 19 1 0 -1.133324 -0.677048 -2.570013 20 1 0 0.572280 0.875082 -0.680759 21 1 0 0.693597 -0.872469 -0.791090 22 1 0 -1.151407 1.120660 -2.323786 23 8 0 -0.160127 2.125275 -2.737981 24 6 0 -0.503404 3.466594 -2.761747 25 6 0 -0.962269 3.976173 -1.369243 26 1 0 -1.165521 5.056840 -1.352785 27 1 0 -1.877497 3.457796 -1.054976 28 1 0 -0.184854 3.763168 -0.624749 29 6 0 0.747368 4.281629 -3.183065 30 1 0 1.110265 3.925240 -4.154819 31 1 0 0.549600 5.360458 -3.262555 32 1 0 1.552008 4.133773 -2.452070 33 6 0 -1.631273 3.749996 -3.791497 34 1 0 -1.309545 3.429991 -4.791051 35 1 0 -2.533660 3.181482 -3.537186 36 1 0 -1.908485 4.812761 -3.845340 37 35 0 -4.078964 -2.004143 -2.006377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532999 0.000000 3 C 2.560971 1.532639 0.000000 4 H 3.515594 2.188411 1.096665 0.000000 5 H 2.834586 2.183191 1.097337 1.771476 0.000000 6 H 2.822844 2.181980 1.097226 1.771751 1.769200 7 H 2.160776 1.100028 2.161492 2.502391 3.082266 8 H 2.163953 1.100004 2.163307 2.510434 2.527617 9 C 1.534422 2.567995 3.937772 4.750456 4.260618 10 H 2.173277 2.834094 4.251043 4.945081 4.457706 11 H 2.157936 2.763830 4.205582 4.877482 4.767870 12 C 2.542198 3.921675 5.102562 6.036641 5.278598 13 C 3.881296 5.118215 6.421706 7.289931 6.647536 14 H 4.683743 6.032029 7.244219 8.170820 7.385450 15 C 4.555878 5.525878 6.931867 7.674290 7.364405 16 H 4.741998 5.734762 7.041226 7.801765 7.550964 17 H 5.586021 6.539356 7.972485 8.696015 8.377575 18 H 4.300596 5.004213 6.479547 7.106537 6.997089 19 H 2.759308 4.220628 5.214461 6.210776 5.160859 20 H 1.096684 2.176122 2.814781 3.818731 3.183321 21 H 1.101431 2.161027 2.780329 3.792167 2.606224 22 H 2.752591 4.168654 5.148038 6.128492 5.404687 23 O 3.339289 4.643865 5.269149 6.269771 5.543377 24 C 4.392142 5.502992 6.114407 7.021139 6.550667 25 C 4.348232 5.122079 5.834835 6.578067 6.502766 26 H 5.410183 6.074569 6.723139 7.389654 7.447528 27 H 4.165497 4.938258 5.906252 6.621585 6.595549 28 H 3.859430 4.400978 4.950761 5.633358 5.688510 29 C 5.272786 6.260189 6.527211 7.407402 6.913816 30 H 5.659888 6.778240 6.981172 7.928044 7.210670 31 H 6.214985 7.112977 7.384202 8.195969 7.851244 32 H 4.928673 5.731845 5.789378 6.618381 6.195906 33 C 5.522150 6.743518 7.511933 8.434008 7.907620 34 H 5.932026 7.267295 7.954790 8.939679 8.216747 35 H 5.373031 6.611740 7.573020 8.479741 7.979459 36 H 6.418338 7.532668 8.273062 9.138538 8.748908 37 Br 5.025503 5.991201 7.354378 8.100050 7.406879 6 7 8 9 10 6 H 0.000000 7 H 2.530083 0.000000 8 H 3.082875 1.756316 0.000000 9 C 4.260045 2.800679 2.789841 0.000000 10 H 4.809222 3.176471 2.608064 1.102210 0.000000 11 H 4.448097 2.544508 3.057731 1.099270 1.758910 12 C 5.242278 4.197128 4.228828 1.528385 2.163488 13 C 6.593291 5.236344 5.291786 2.558793 2.858987 14 H 7.349461 6.213588 6.242781 3.513509 3.821812 15 C 7.075014 5.340684 5.706119 3.133256 3.442280 16 H 7.016732 5.445498 6.104136 3.521986 4.101702 17 H 8.152434 6.355640 6.630475 4.119591 4.259113 18 H 6.715746 4.704021 5.087205 2.854608 3.021814 19 H 5.388093 4.738008 4.465571 2.173731 2.558496 20 H 2.632757 2.523259 3.078913 2.145029 3.062570 21 H 3.130373 3.067887 2.522160 2.161647 2.501181 22 H 5.020939 4.332262 4.755698 2.238602 3.179001 23 O 4.840572 4.765761 5.461069 3.396617 4.432397 24 C 5.552489 5.377964 6.385701 4.338328 5.409744 25 C 5.295188 4.696781 6.008684 4.216899 5.276253 26 H 6.113048 5.543935 6.971287 5.262556 6.297936 27 H 5.555998 4.454021 5.682132 3.678109 4.651932 28 H 4.339637 3.932605 5.368534 4.055479 5.114789 29 C 5.756306 6.176882 7.250183 5.571262 6.658861 30 H 6.232901 6.849483 7.732342 5.988096 7.032865 31 H 6.569207 6.905315 8.116862 6.432950 7.527790 32 H 4.921493 5.659027 6.779949 5.503691 6.588353 33 C 7.034500 6.611010 7.515434 5.114812 6.084109 34 H 7.473994 7.278902 8.021737 5.595515 6.521151 35 H 7.240989 6.460211 7.261025 4.673520 5.541584 36 H 7.727471 7.281379 8.339419 6.012618 6.991292 37 Br 7.832390 6.266216 5.719100 3.677055 3.172716 11 12 13 14 15 11 H 0.000000 12 C 2.165583 0.000000 13 C 2.809415 1.443718 0.000000 14 H 3.846492 2.141686 1.087569 0.000000 15 C 2.811511 2.569684 1.520176 2.185316 0.000000 16 H 3.065580 2.891756 2.130407 2.574402 1.102486 17 H 3.833183 3.475288 2.165110 2.459394 1.092253 18 H 2.282591 2.860673 2.191693 3.095965 1.086418 19 H 3.080383 1.098444 2.101078 2.406224 3.496364 20 H 2.521657 2.708525 4.066677 4.753308 4.686482 21 H 3.064710 2.791764 4.176033 4.828251 5.136213 22 H 2.583174 1.250673 2.170734 2.569135 2.984373 23 O 3.621933 2.688864 3.567318 3.754203 4.204287 24 C 4.244201 3.703555 4.253651 4.390486 4.475491 25 C 3.748406 4.033296 4.510701 4.933407 4.283817 26 H 4.697567 5.069041 5.394797 5.748937 4.976625 27 H 3.052648 3.529978 3.778545 4.312989 3.310601 28 H 3.593455 4.215100 4.958825 5.519927 4.829758 29 C 5.541607 5.030837 5.724762 5.789516 6.026073 30 H 6.132816 5.258674 5.953523 5.851976 6.466256 31 H 6.267515 5.906815 6.451966 6.490324 6.556534 32 H 5.486429 5.229974 6.133434 6.342963 6.469061 33 C 5.004553 4.135364 4.187813 4.011251 4.287256 34 H 5.675764 4.432933 4.502811 4.099766 4.883044 35 H 4.517819 3.616520 3.354109 3.164076 3.313164 36 H 5.760199 5.133462 5.085481 4.918390 4.935661 37 Br 4.093550 3.162131 2.357165 2.653384 3.031820 16 17 18 19 20 16 H 0.000000 17 H 1.771284 0.000000 18 H 1.780931 1.765769 0.000000 19 H 3.865226 4.262163 3.857745 0.000000 20 H 4.620528 5.758817 4.573576 2.981186 0.000000 21 H 5.414065 6.099967 5.002734 2.557420 1.755227 22 H 2.824232 3.941952 3.404118 1.814583 2.393938 23 O 3.732408 5.136364 4.635508 2.971253 2.516260 24 C 3.694541 5.332429 4.932408 4.195633 3.493357 25 C 3.429531 5.187213 4.454681 4.808698 3.527834 26 H 4.003843 5.766681 5.154649 5.861754 4.578064 27 H 2.466390 4.205227 3.417848 4.466102 3.579365 28 H 4.134661 5.823519 4.806231 4.939552 2.986207 29 C 5.231956 6.874677 6.456137 5.338663 4.230456 30 H 5.744301 7.262367 7.009655 5.359697 4.654243 31 H 5.644469 7.335788 6.990862 6.305817 5.175402 32 H 5.754125 7.409074 6.748647 5.510800 3.836206 33 C 3.399445 4.885179 5.005811 4.619383 4.774669 34 H 4.132562 5.405417 5.705272 4.672454 5.192622 35 H 2.436563 3.820952 4.122592 4.217181 4.808900 36 H 3.928846 5.438023 5.612451 5.689055 5.627974 37 Br 4.062894 3.007099 3.230189 3.279583 5.628611 21 22 23 24 25 21 H 0.000000 22 H 3.118615 0.000000 23 O 3.675010 1.470865 0.000000 24 C 4.913631 2.472878 1.384753 0.000000 25 C 5.156111 3.016766 2.437764 1.552190 0.000000 26 H 6.239273 4.054202 3.394651 2.225411 1.099738 27 H 5.042950 2.756681 2.749086 2.191182 1.097780 28 H 4.721067 3.286913 2.673771 2.180870 1.097277 29 C 5.682356 3.786216 2.381493 1.551200 2.511197 30 H 5.874206 4.041473 2.619389 2.180580 3.472379 31 H 6.706583 4.663753 3.353401 2.224038 2.790452 32 H 5.343985 4.050155 2.654659 2.183059 2.742069 33 C 5.981191 3.049238 2.431848 1.553316 2.523100 34 H 6.206724 3.383107 2.690454 2.183867 3.482482 35 H 5.864363 2.762237 2.718081 2.191925 2.792987 36 H 6.958529 4.064469 3.391988 2.227239 2.779615 37 Br 5.053211 4.293685 5.739741 6.579071 6.773766 26 27 28 29 30 26 H 0.000000 27 H 1.775540 0.000000 28 H 1.779138 1.772961 0.000000 29 C 2.758627 3.478129 2.771791 0.000000 30 H 3.783003 4.330617 3.763641 1.096819 0.000000 31 H 2.584771 3.792667 3.169981 1.099683 1.780542 32 H 3.073345 3.764349 2.548164 1.097115 1.771434 33 C 2.805722 2.763069 3.481464 2.512122 2.771054 34 H 3.806449 3.779100 4.328280 2.746233 2.550596 35 H 3.187535 2.582298 3.786494 3.478631 3.769991 36 H 2.612355 3.102100 3.800626 2.788237 3.161696 37 Br 7.666342 5.965265 7.094707 8.011804 8.167097 31 32 33 34 35 31 H 0.000000 32 H 1.779457 0.000000 33 C 2.762168 3.474857 0.000000 34 H 3.085356 3.762264 1.097735 0.000000 35 H 3.785479 4.333246 1.096442 1.769856 0.000000 36 H 2.584916 3.791734 1.099643 1.779088 1.773943 37 Br 8.788568 8.341492 6.502919 6.704767 5.623348 36 37 36 H 0.000000 37 Br 7.386674 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666375 2.287418 -0.308369 2 6 0 -0.841737 3.574253 0.506117 3 6 0 -1.866178 4.540254 -0.099148 4 1 0 -1.978178 5.444445 0.511235 5 1 0 -1.567184 4.853533 -1.107417 6 1 0 -2.853166 4.067884 -0.180555 7 1 0 -1.148059 3.315062 1.530348 8 1 0 0.129030 4.082848 0.600725 9 6 0 0.371243 1.322125 0.279856 10 1 0 1.362224 1.804067 0.303423 11 1 0 0.109915 1.112650 1.326862 12 6 0 0.455625 0.014932 -0.507599 13 6 0 1.317634 -1.036085 -0.021159 14 1 0 1.426143 -1.885322 -0.691852 15 6 0 1.276046 -1.442982 1.442958 16 1 0 0.304957 -1.932148 1.625107 17 1 0 2.059690 -2.169983 1.667429 18 1 0 1.381984 -0.605508 2.126858 19 1 0 0.647834 0.215233 -1.570385 20 1 0 -1.619570 1.751774 -0.393358 21 1 0 -0.372619 2.548627 -1.337265 22 1 0 -0.702866 -0.453420 -0.559829 23 8 0 -2.115196 -0.659343 -0.915307 24 6 0 -2.910741 -1.484143 -0.137906 25 6 0 -2.983855 -1.003726 1.336254 26 1 0 -3.672109 -1.603110 1.949825 27 1 0 -1.991349 -1.049887 1.803077 28 1 0 -3.319623 0.040464 1.366946 29 6 0 -4.347991 -1.464596 -0.721134 30 1 0 -4.324140 -1.775988 -1.772550 31 1 0 -5.039474 -2.126834 -0.180214 32 1 0 -4.751092 -0.444875 -0.684512 33 6 0 -2.403597 -2.952200 -0.157997 34 1 0 -2.380900 -3.322393 -1.191178 35 1 0 -1.382032 -3.009837 0.236044 36 1 0 -3.030918 -3.632938 0.435535 37 35 0 3.578075 -0.402317 -0.233231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5078744 0.2621211 0.1876058 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.6911312030 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999773 -0.006827 -0.003578 -0.019838 Ang= -2.44 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= 21370683. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 7.97D-15 for 2346 1277. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 5.67D-13 for 2225 2219. Error on total polarization charges = 0.01012 SCF Done: E(RB3LYP) = -3080.64278889 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0068 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 0.000269422 -0.000365287 0.000389149 2 6 -0.000203412 -0.000071972 -0.000027682 3 6 -0.000059970 -0.000000031 -0.000000358 4 1 0.000035667 -0.000042190 0.000010898 5 1 0.000006383 -0.000008113 -0.000031080 6 1 0.000012996 -0.000006923 -0.000008574 7 1 -0.000001680 -0.000003709 -0.000001713 8 1 0.000058345 -0.000077541 0.000149130 9 6 -0.000523534 -0.000587917 0.000420637 10 1 -0.000397337 0.000114968 -0.000031584 11 1 0.000630561 0.000126798 0.000252826 12 6 0.001769438 0.000265592 -0.001973545 13 6 -0.004061073 0.003427146 0.007020465 14 1 0.000146911 -0.001370839 -0.000072357 15 6 0.000895097 -0.000443408 -0.010550126 16 1 -0.000023064 -0.000888327 0.002142796 17 1 -0.000194484 0.000176864 -0.000193576 18 1 0.001961252 -0.000818714 0.003343712 19 1 -0.000014694 0.000187230 -0.000266682 20 1 0.000305034 0.000004264 -0.000461609 21 1 -0.000058691 -0.000342176 0.000204490 22 1 -0.001563929 -0.000731681 0.000181957 23 8 -0.000019679 0.001163567 -0.000053147 24 6 0.000525338 -0.000077021 0.000144923 25 6 -0.000435296 -0.000071286 -0.000064228 26 1 -0.000164171 -0.000075627 -0.000091751 27 1 0.000131985 0.000093940 0.000168537 28 1 -0.000082856 0.000204703 -0.000102779 29 6 0.000039015 0.000422992 0.000247063 30 1 0.000026776 -0.000039301 -0.000321077 31 1 0.000094707 0.000097615 0.000014798 32 1 0.000231662 -0.000016020 -0.000053407 33 6 0.000597187 -0.000039375 -0.000404765 34 1 -0.000108556 -0.000095611 -0.000064513 35 1 -0.000550716 -0.000357060 0.000464037 36 1 0.000219492 0.000027604 -0.000073467 37 35 0.000505873 0.000216846 -0.000307399 ------------------------------------------------------------------- Cartesian Forces: Max 0.010550126 RMS 0.001438142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004665987 RMS 0.000634774 Search for a saddle point. Step number 11 out of a maximum of 212 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 --- -0.03123 0.00082 0.00220 0.00259 0.00269 Eigenvalues --- 0.00352 0.00381 0.00514 0.00670 0.00691 Eigenvalues --- 0.01580 0.02105 0.02530 0.02640 0.02959 Eigenvalues --- 0.03281 0.03349 0.03542 0.03635 0.03979 Eigenvalues --- 0.03992 0.04051 0.04153 0.04264 0.04529 Eigenvalues --- 0.04574 0.04591 0.04654 0.04716 0.04722 Eigenvalues --- 0.04748 0.04864 0.04924 0.05389 0.05913 Eigenvalues --- 0.06161 0.06305 0.06417 0.06552 0.07115 Eigenvalues --- 0.07331 0.07493 0.07642 0.07822 0.09663 Eigenvalues --- 0.09924 0.10617 0.11069 0.11464 0.11832 Eigenvalues --- 0.11965 0.12051 0.12305 0.12400 0.12494 Eigenvalues --- 0.13265 0.13545 0.13618 0.13916 0.14340 Eigenvalues --- 0.14582 0.15646 0.15849 0.16136 0.16639 Eigenvalues --- 0.17321 0.17790 0.18199 0.20042 0.20343 Eigenvalues --- 0.22705 0.24219 0.24354 0.25613 0.27850 Eigenvalues --- 0.28440 0.29431 0.31176 0.31729 0.31975 Eigenvalues --- 0.32268 0.32420 0.32649 0.32705 0.32737 Eigenvalues --- 0.32938 0.33019 0.33116 0.33228 0.33265 Eigenvalues --- 0.33334 0.33341 0.33384 0.33515 0.33710 Eigenvalues --- 0.33771 0.33884 0.33985 0.34111 0.34269 Eigenvalues --- 0.34478 0.38577 0.44828 0.78380 1.66653 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D44 1 0.67010 -0.42648 -0.38248 0.14651 0.12265 D62 D61 D38 D54 R14 1 0.11950 0.10758 0.10589 0.10577 0.10266 RFO step: Lambda0=8.211561308D-05 Lambda=-8.32720829D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05584967 RMS(Int)= 0.00110788 Iteration 2 RMS(Cart)= 0.00134800 RMS(Int)= 0.00006888 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00006888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89695 0.00007 0.00000 -0.00011 -0.00011 2.89684 R2 2.89964 0.00038 0.00000 0.00108 0.00108 2.90072 R3 2.07243 0.00030 0.00000 0.00174 0.00174 2.07417 R4 2.08140 0.00013 0.00000 0.00037 0.00037 2.08177 R5 2.89627 -0.00000 0.00000 0.00023 0.00023 2.89649 R6 2.07875 -0.00000 0.00000 -0.00010 -0.00010 2.07865 R7 2.07871 0.00010 0.00000 0.00023 0.00023 2.07894 R8 2.07240 0.00002 0.00000 0.00004 0.00004 2.07244 R9 2.07367 0.00002 0.00000 0.00010 0.00010 2.07377 R10 2.07346 0.00001 0.00000 0.00001 0.00001 2.07347 R11 2.08288 0.00003 0.00000 0.00007 0.00007 2.08295 R12 2.07732 -0.00006 0.00000 0.00044 0.00044 2.07776 R13 2.88823 0.00099 0.00000 0.00292 0.00292 2.89115 R14 2.72823 0.00037 0.00000 -0.00472 -0.00472 2.72351 R15 2.07576 0.00003 0.00000 -0.00029 -0.00029 2.07547 R16 2.36343 -0.00001 0.00000 0.02537 0.02537 2.38880 R17 2.05521 0.00005 0.00000 0.00233 0.00233 2.05754 R18 2.87272 -0.00467 0.00000 -0.00293 -0.00292 2.86980 R19 4.45440 0.00001 0.00000 0.02494 0.02484 4.47923 R20 2.08340 -0.00129 0.00000 -0.00702 -0.00702 2.07638 R21 2.06406 0.00022 0.00000 -0.00175 -0.00175 2.06231 R22 2.05303 0.00351 0.00000 0.02414 0.02404 2.07708 R23 6.10417 -0.00076 0.00000 0.00564 0.00574 6.10992 R24 2.77953 0.00118 0.00000 -0.04113 -0.04113 2.73840 R25 2.61680 0.00002 0.00000 0.00331 0.00331 2.62012 R26 2.93321 0.00016 0.00000 -0.00061 -0.00061 2.93260 R27 2.93134 0.00058 0.00000 -0.00030 -0.00030 2.93104 R28 2.93534 -0.00014 0.00000 -0.00155 -0.00155 2.93379 R29 2.07820 -0.00004 0.00000 -0.00051 -0.00051 2.07770 R30 2.07450 -0.00010 0.00000 -0.00014 -0.00014 2.07437 R31 2.07355 -0.00017 0.00000 -0.00067 -0.00067 2.07288 R32 2.07269 0.00029 0.00000 0.00055 0.00055 2.07324 R33 2.07810 0.00009 0.00000 -0.00006 -0.00006 2.07803 R34 2.07325 0.00014 0.00000 0.00051 0.00051 2.07376 R35 2.07442 0.00005 0.00000 0.00049 0.00049 2.07491 R36 2.07197 0.00075 0.00000 0.00121 0.00121 2.07318 R37 2.07802 -0.00002 0.00000 -0.00023 -0.00023 2.07780 A1 1.98423 -0.00017 0.00000 0.00117 0.00116 1.98539 A2 1.93023 0.00015 0.00000 0.00227 0.00227 1.93250 A3 1.90472 -0.00005 0.00000 -0.00274 -0.00274 1.90198 A4 1.88620 0.00016 0.00000 0.00190 0.00190 1.88809 A5 1.90387 -0.00004 0.00000 -0.00344 -0.00344 1.90043 A6 1.84964 -0.00005 0.00000 0.00077 0.00078 1.85042 A7 1.97765 -0.00015 0.00000 -0.00137 -0.00137 1.97627 A8 1.90579 0.00004 0.00000 0.00115 0.00115 1.90694 A9 1.91013 0.00014 0.00000 0.00045 0.00044 1.91057 A10 1.90719 0.00006 0.00000 0.00067 0.00067 1.90786 A11 1.90968 -0.00006 0.00000 -0.00095 -0.00096 1.90872 A12 1.84898 -0.00003 0.00000 0.00016 0.00016 1.84915 A13 1.94779 0.00005 0.00000 0.00059 0.00059 1.94838 A14 1.93979 -0.00001 0.00000 -0.00045 -0.00045 1.93934 A15 1.93822 0.00001 0.00000 0.00013 0.00013 1.93835 A16 1.87952 -0.00002 0.00000 -0.00024 -0.00024 1.87929 A17 1.88009 -0.00001 0.00000 0.00016 0.00016 1.88025 A18 1.87531 -0.00001 0.00000 -0.00021 -0.00021 1.87510 A19 1.91890 -0.00050 0.00000 -0.00251 -0.00252 1.91638 A20 1.90101 -0.00009 0.00000 0.00126 0.00125 1.90226 A21 1.95829 0.00067 0.00000 0.00070 0.00069 1.95898 A22 1.85115 0.00011 0.00000 0.00126 0.00127 1.85242 A23 1.91277 -0.00023 0.00000 -0.00427 -0.00427 1.90850 A24 1.91864 0.00001 0.00000 0.00364 0.00364 1.92227 A25 2.07374 -0.00015 0.00000 -0.00231 -0.00233 2.07141 A26 1.93071 -0.00028 0.00000 0.00150 0.00151 1.93222 A27 1.86571 0.00135 0.00000 -0.00060 -0.00061 1.86511 A28 1.93293 0.00004 0.00000 -0.00359 -0.00360 1.92933 A29 1.86975 -0.00119 0.00000 -0.00130 -0.00130 1.86845 A30 1.76192 0.00034 0.00000 0.00812 0.00811 1.77004 A31 2.00451 -0.00066 0.00000 -0.01068 -0.01071 1.99381 A32 2.09790 0.00159 0.00000 0.01093 0.01103 2.10894 A33 1.92466 -0.00123 0.00000 0.00673 0.00662 1.93129 A34 1.96890 -0.00077 0.00000 0.00377 0.00370 1.97260 A35 1.62962 -0.00033 0.00000 -0.01277 -0.01265 1.61697 A36 1.75672 0.00107 0.00000 -0.00230 -0.00247 1.75425 A37 1.87757 0.00137 0.00000 0.01928 0.01893 1.89649 A38 1.93528 0.00045 0.00000 -0.00240 -0.00238 1.93289 A39 1.97936 -0.00151 0.00000 -0.03852 -0.03874 1.94061 A40 1.87829 -0.00008 0.00000 0.01904 0.01893 1.89722 A41 1.90066 -0.00100 0.00000 -0.01516 -0.01502 1.88563 A42 1.88994 0.00080 0.00000 0.02008 0.01989 1.90983 A43 1.21840 0.00005 0.00000 0.00471 0.00438 1.22278 A44 2.09365 0.00009 0.00000 0.00851 0.00851 2.10215 A45 1.95615 0.00042 0.00000 0.00270 0.00270 1.95885 A46 1.88990 0.00020 0.00000 -0.00146 -0.00147 1.88843 A47 1.94777 -0.00056 0.00000 -0.00207 -0.00207 1.94570 A48 1.88551 -0.00009 0.00000 0.00267 0.00267 1.88817 A49 1.89672 -0.00016 0.00000 -0.00351 -0.00351 1.89320 A50 1.88552 0.00020 0.00000 0.00187 0.00187 1.88739 A51 1.97215 -0.00014 0.00000 -0.00308 -0.00308 1.96907 A52 1.92652 0.00028 0.00000 0.00250 0.00249 1.92901 A53 1.91295 0.00009 0.00000 0.00239 0.00238 1.91533 A54 1.88141 -0.00012 0.00000 -0.00102 -0.00102 1.88039 A55 1.88761 -0.00000 0.00000 -0.00050 -0.00049 1.88712 A56 1.88050 -0.00011 0.00000 -0.00028 -0.00029 1.88021 A57 1.91420 -0.00008 0.00000 -0.00137 -0.00137 1.91283 A58 1.97152 0.00009 0.00000 -0.00115 -0.00115 1.97037 A59 1.91728 0.00022 0.00000 0.00313 0.00313 1.92041 A60 1.89044 -0.00005 0.00000 -0.00047 -0.00048 1.88996 A61 1.87954 -0.00007 0.00000 0.00014 0.00014 1.87968 A62 1.88838 -0.00012 0.00000 -0.00025 -0.00025 1.88813 A63 1.91521 0.00022 0.00000 0.00482 0.00482 1.92003 A64 1.92755 -0.00036 0.00000 -0.00389 -0.00389 1.92365 A65 1.97342 -0.00012 0.00000 -0.00225 -0.00225 1.97117 A66 1.87681 0.00009 0.00000 0.00142 0.00143 1.87824 A67 1.88708 -0.00003 0.00000 -0.00041 -0.00041 1.88667 A68 1.88074 0.00021 0.00000 0.00047 0.00046 1.88119 A69 0.74570 -0.00065 0.00000 -0.00853 -0.00883 0.73687 A70 2.92368 0.00126 0.00000 -0.01539 -0.01539 2.90829 A71 2.91864 0.00120 0.00000 0.00649 0.00649 2.92513 D1 3.12811 -0.00015 0.00000 0.00124 0.00124 3.12935 D2 -1.02500 -0.00015 0.00000 0.00200 0.00200 -1.02300 D3 0.99166 -0.00008 0.00000 0.00309 0.00309 0.99475 D4 -1.02955 0.00005 0.00000 0.00626 0.00626 -1.02330 D5 1.10052 0.00006 0.00000 0.00702 0.00702 1.10754 D6 3.11718 0.00012 0.00000 0.00811 0.00811 3.12529 D7 0.99860 0.00005 0.00000 0.00688 0.00688 1.00548 D8 3.12868 0.00005 0.00000 0.00765 0.00765 3.13632 D9 -1.13785 0.00011 0.00000 0.00874 0.00873 -1.12912 D10 -1.07094 0.00001 0.00000 -0.02626 -0.02626 -1.09720 D11 0.95050 -0.00019 0.00000 -0.02542 -0.02543 0.92507 D12 3.07882 0.00020 0.00000 -0.01949 -0.01949 3.05933 D13 3.06246 -0.00019 0.00000 -0.03137 -0.03137 3.03108 D14 -1.19929 -0.00039 0.00000 -0.03054 -0.03054 -1.22983 D15 0.92903 -0.00000 0.00000 -0.02461 -0.02461 0.90442 D16 1.05904 -0.00020 0.00000 -0.03151 -0.03151 1.02753 D17 3.08048 -0.00040 0.00000 -0.03068 -0.03068 3.04980 D18 -1.07439 -0.00001 0.00000 -0.02475 -0.02475 -1.09913 D19 3.12969 0.00000 0.00000 0.00535 0.00535 3.13503 D20 -1.05507 0.00000 0.00000 0.00513 0.00513 -1.04994 D21 1.03162 -0.00002 0.00000 0.00465 0.00465 1.03627 D22 1.00039 0.00002 0.00000 0.00431 0.00431 1.00471 D23 3.09882 0.00001 0.00000 0.00410 0.00410 3.10292 D24 -1.09768 -0.00001 0.00000 0.00362 0.00362 -1.09406 D25 -1.01680 0.00005 0.00000 0.00427 0.00427 -1.01253 D26 1.08163 0.00004 0.00000 0.00406 0.00406 1.08569 D27 -3.11487 0.00002 0.00000 0.00358 0.00358 -3.11129 D28 -3.06395 -0.00075 0.00000 -0.05601 -0.05601 -3.11996 D29 0.95520 -0.00038 0.00000 -0.05004 -0.05003 0.90516 D30 -0.94814 -0.00132 0.00000 -0.05983 -0.05983 -1.00797 D31 1.08233 -0.00041 0.00000 -0.05025 -0.05025 1.03208 D32 -1.18171 -0.00003 0.00000 -0.04428 -0.04428 -1.22599 D33 -3.08504 -0.00098 0.00000 -0.05407 -0.05408 -3.13912 D34 -0.94571 -0.00041 0.00000 -0.05140 -0.05140 -0.99711 D35 3.07343 -0.00004 0.00000 -0.04543 -0.04542 3.02801 D36 1.17010 -0.00098 0.00000 -0.05522 -0.05522 1.11488 D37 -3.01349 0.00110 0.00000 0.04644 0.04639 -2.96709 D38 0.82960 0.00122 0.00000 0.03968 0.03968 0.86928 D39 -1.20017 -0.00032 0.00000 0.02955 0.02958 -1.17059 D40 -0.75045 0.00058 0.00000 0.04278 0.04275 -0.70770 D41 3.09263 0.00070 0.00000 0.03602 0.03604 3.12867 D42 1.06287 -0.00084 0.00000 0.02590 0.02593 1.08880 D43 1.15593 0.00039 0.00000 0.04992 0.04987 1.20581 D44 -1.28417 0.00050 0.00000 0.04316 0.04316 -1.24100 D45 2.96925 -0.00104 0.00000 0.03303 0.03306 3.00231 D46 -1.62474 -0.00045 0.00000 0.00239 0.00236 -1.62238 D47 0.68504 -0.00074 0.00000 -0.00423 -0.00422 0.68081 D48 2.69785 -0.00074 0.00000 -0.00143 -0.00141 2.69644 D49 1.19922 -0.00097 0.00000 -0.01172 -0.01181 1.18741 D50 -3.03441 -0.00000 0.00000 0.02136 0.02135 -3.01306 D51 -0.90372 0.00029 0.00000 0.01799 0.01801 -0.88571 D52 -1.25399 -0.00087 0.00000 -0.01293 -0.01308 -1.26707 D53 0.79556 0.00010 0.00000 0.02015 0.02008 0.81564 D54 2.92625 0.00038 0.00000 0.01679 0.01674 2.94300 D55 -2.96929 -0.00080 0.00000 0.00138 0.00121 -2.96808 D56 -0.91974 0.00017 0.00000 0.03446 0.03437 -0.88537 D57 1.21096 0.00046 0.00000 0.03110 0.03103 1.24199 D58 1.79355 0.00032 0.00000 -0.00767 -0.00778 1.78577 D59 -2.42894 -0.00088 0.00000 -0.02337 -0.02352 -2.45246 D60 -0.43982 -0.00158 0.00000 -0.02280 -0.02295 -0.46277 D61 -0.79687 -0.00008 0.00000 -0.01543 -0.01518 -0.81204 D62 -2.88669 -0.00015 0.00000 -0.00457 -0.00498 -2.89167 D63 1.35886 0.00005 0.00000 -0.03001 -0.03020 1.32866 D64 0.67364 -0.00015 0.00000 0.02744 0.02755 0.70120 D65 1.02709 -0.00021 0.00000 -0.03279 -0.03279 0.99429 D66 3.10518 0.00006 0.00000 -0.02881 -0.02881 3.07637 D67 -1.10491 0.00010 0.00000 -0.02867 -0.02867 -1.13358 D68 3.06538 0.00043 0.00000 0.00201 0.00201 3.06739 D69 -1.10964 0.00038 0.00000 0.00037 0.00037 -1.10927 D70 0.95892 0.00046 0.00000 0.00301 0.00302 0.96194 D71 0.98470 -0.00001 0.00000 0.00047 0.00046 0.98517 D72 3.09287 -0.00006 0.00000 -0.00117 -0.00118 3.09169 D73 -1.12176 0.00002 0.00000 0.00147 0.00147 -1.12029 D74 -1.05695 -0.00011 0.00000 -0.00131 -0.00131 -1.05826 D75 1.05121 -0.00016 0.00000 -0.00295 -0.00295 1.04826 D76 3.11977 -0.00008 0.00000 -0.00031 -0.00030 3.11947 D77 0.99453 -0.00026 0.00000 -0.01055 -0.01055 0.98399 D78 3.10506 -0.00032 0.00000 -0.01289 -0.01289 3.09217 D79 -1.06805 -0.00026 0.00000 -0.01177 -0.01176 -1.07981 D80 3.11672 0.00031 0.00000 -0.00658 -0.00658 3.11013 D81 -1.05594 0.00025 0.00000 -0.00892 -0.00893 -1.06487 D82 1.05414 0.00031 0.00000 -0.00780 -0.00780 1.04634 D83 -1.11758 0.00018 0.00000 -0.00830 -0.00830 -1.12588 D84 0.99295 0.00012 0.00000 -0.01064 -0.01064 0.98231 D85 3.10303 0.00018 0.00000 -0.00952 -0.00952 3.09351 D86 -1.01241 0.00011 0.00000 -0.01601 -0.01601 -1.02842 D87 1.05363 0.00014 0.00000 -0.01366 -0.01366 1.03998 D88 -3.12064 0.00007 0.00000 -0.01739 -0.01739 -3.13803 D89 3.10494 0.00006 0.00000 -0.01556 -0.01556 3.08937 D90 -1.11220 0.00009 0.00000 -0.01321 -0.01321 -1.12542 D91 0.99670 0.00002 0.00000 -0.01694 -0.01694 0.97976 D92 1.06329 0.00015 0.00000 -0.01785 -0.01785 1.04544 D93 3.12933 0.00018 0.00000 -0.01549 -0.01550 3.11383 D94 -1.04495 0.00010 0.00000 -0.01923 -0.01923 -1.06417 Item Value Threshold Converged? Maximum Force 0.004666 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.208234 0.001800 NO RMS Displacement 0.056015 0.001200 NO Predicted change in Energy=-4.015645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219290 -0.095304 -0.235654 2 6 0 0.625307 -0.140661 1.241844 3 6 0 2.143617 -0.147210 1.451704 4 1 0 2.404482 -0.173207 2.516595 5 1 0 2.604951 -1.020963 0.974222 6 1 0 2.605695 0.747644 1.016233 7 1 0 0.189540 0.723524 1.764562 8 1 0 0.187849 -1.032260 1.715092 9 6 0 -1.299154 -0.105517 -0.460219 10 1 0 -1.726729 -1.047014 -0.078493 11 1 0 -1.754178 0.699847 0.134129 12 6 0 -1.667348 0.056678 -1.936298 13 6 0 -3.061019 0.093289 -2.301608 14 1 0 -3.243708 0.037882 -3.373545 15 6 0 -4.030753 1.013103 -1.580632 16 1 0 -3.778965 2.053468 -1.828718 17 1 0 -5.056907 0.816669 -1.895943 18 1 0 -3.954359 0.895093 -0.490518 19 1 0 -1.126060 -0.672518 -2.553973 20 1 0 0.631790 0.796607 -0.724608 21 1 0 0.662474 -0.959484 -0.755617 22 1 0 -1.153500 1.144238 -2.325038 23 8 0 -0.182385 2.141413 -2.728114 24 6 0 -0.526408 3.484163 -2.760828 25 6 0 -1.041336 3.992024 -1.387795 26 1 0 -1.246475 5.072173 -1.382315 27 1 0 -1.968143 3.474165 -1.108843 28 1 0 -0.295047 3.782492 -0.611661 29 6 0 0.738929 4.299447 -3.134935 30 1 0 1.141703 3.936697 -4.088786 31 1 0 0.540628 5.376749 -3.231503 32 1 0 1.514621 4.161178 -2.371103 33 6 0 -1.616443 3.765865 -3.829801 34 1 0 -1.256227 3.464332 -4.822231 35 1 0 -2.519793 3.182281 -3.613060 36 1 0 -1.904998 4.825722 -3.878661 37 35 0 -4.084139 -2.008200 -1.907492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532941 0.000000 3 C 2.559864 1.532759 0.000000 4 H 3.515112 2.188953 1.096686 0.000000 5 H 2.830552 2.183013 1.097390 1.771382 0.000000 6 H 2.823599 2.182183 1.097231 1.771875 1.769107 7 H 2.161535 1.099973 2.162053 2.505124 3.082545 8 H 2.164321 1.100128 2.162803 2.508753 2.528122 9 C 1.534994 2.569398 3.938256 4.752150 4.258838 10 H 2.171967 2.845494 4.258019 4.956301 4.457840 11 H 2.159533 2.755982 4.200751 4.871634 4.761193 12 C 2.544541 3.923748 5.103291 6.038287 5.280623 13 C 3.881257 5.118573 6.421326 7.290940 6.638964 14 H 4.675088 6.025194 7.234677 8.163354 7.364173 15 C 4.593516 5.565647 6.975975 7.720547 7.395760 16 H 4.810521 5.800014 7.119068 7.878759 7.619907 17 H 5.605935 6.561230 7.998958 8.724830 8.385631 18 H 4.297114 5.004718 6.484129 7.114693 6.988654 19 H 2.741851 4.214070 5.197325 6.198766 5.146846 20 H 1.097606 2.178405 2.812960 3.819473 3.175366 21 H 1.101625 2.159098 2.779539 3.789485 2.601796 22 H 2.790437 4.187812 5.177122 6.151123 5.449694 23 O 3.372922 4.649817 5.302731 6.289382 5.610451 24 C 4.443552 5.521519 6.169385 7.058163 6.637181 25 C 4.429769 5.174146 5.944740 6.668364 6.633595 26 H 5.492370 6.128900 6.838592 7.486321 7.583737 27 H 4.276498 5.031767 6.047919 6.750331 6.742294 28 H 3.929788 4.435500 5.064298 5.720227 5.830797 29 C 5.290529 6.235677 6.540884 7.397195 6.976674 30 H 5.652832 6.731057 6.955512 7.881433 7.235575 31 H 6.246738 7.103507 7.417285 8.204669 7.929708 32 H 4.935146 5.687714 5.794109 6.593053 6.263754 33 C 5.585377 6.782918 7.572615 8.482975 7.988275 34 H 5.990396 7.301311 7.997776 8.971669 8.284047 35 H 5.445366 6.671109 7.647531 8.548711 8.060609 36 H 6.480787 7.568816 8.338712 9.190224 8.835941 37 Br 4.997371 5.965309 7.316586 8.064859 7.350024 6 7 8 9 10 6 H 0.000000 7 H 2.529502 0.000000 8 H 3.082603 1.756481 0.000000 9 C 4.260944 2.802351 2.793208 0.000000 10 H 4.815508 3.194330 2.623504 1.102248 0.000000 11 H 4.448470 2.537108 3.044849 1.099503 1.759968 12 C 5.239635 4.193935 4.237947 1.529929 2.161736 13 C 6.599083 5.243765 5.287332 2.556248 2.832466 14 H 7.347749 6.217511 6.230169 3.505612 3.786237 15 C 7.131382 5.393056 5.730786 3.157256 3.436427 16 H 7.110753 5.516290 6.149465 3.561385 4.109495 17 H 8.197621 6.397904 6.630654 4.127037 4.226881 18 H 6.732485 4.720882 5.073194 2.837649 2.983938 19 H 5.356233 4.725409 4.481148 2.176065 2.574694 20 H 2.632342 2.529208 3.081229 2.147620 3.062517 21 H 3.135259 3.067162 2.516936 2.159746 2.484843 22 H 5.045089 4.324996 4.781110 2.249589 3.190163 23 O 4.871973 4.725768 5.472783 3.382191 4.423975 24 C 5.618255 5.349099 6.398601 4.333098 5.400671 25 C 5.441156 4.704839 6.031768 4.209122 5.251279 26 H 6.268477 5.556594 6.993949 5.259421 6.274954 27 H 5.733224 4.525272 5.738534 3.698970 4.643378 28 H 4.502737 3.903658 5.369246 4.018430 5.065384 29 C 5.773414 6.090495 7.228662 5.541804 6.633698 30 H 6.194719 6.744834 7.699699 5.955147 7.010544 31 H 6.613348 6.836405 8.103619 6.412492 7.506471 32 H 4.931197 5.538686 6.740112 5.456509 6.548868 33 C 7.100715 6.619238 7.551378 5.142213 6.103136 34 H 7.508827 7.279294 8.064818 5.636737 6.563281 35 H 7.323144 6.504214 7.313199 4.715928 5.568577 36 H 7.806219 7.284305 8.365766 6.030747 6.997291 37 Br 7.803636 6.261840 5.685549 3.670279 3.134725 11 12 13 14 15 11 H 0.000000 12 C 2.169764 0.000000 13 C 2.829940 1.441219 0.000000 14 H 3.867903 2.133293 1.088804 0.000000 15 C 2.867285 2.574282 1.518633 2.187472 0.000000 16 H 3.128070 2.908207 2.140413 2.595299 1.098773 17 H 3.878512 3.473949 2.161344 2.465260 1.091329 18 H 2.295452 2.832604 2.172785 3.090580 1.099141 19 H 3.082825 1.098290 2.096238 2.379243 3.496563 20 H 2.537643 2.702170 4.076570 4.755209 4.745413 21 H 3.063533 2.802617 4.166871 4.806926 5.157337 22 H 2.570175 1.264099 2.177997 2.586959 2.974881 23 O 3.569465 2.679218 3.558546 3.770029 4.171298 24 C 4.200072 3.705300 4.258305 4.431252 4.447407 25 C 3.696325 4.022399 4.484897 4.942558 4.224661 26 H 4.655599 5.063519 5.378378 5.770444 4.926213 27 H 3.047556 3.529076 3.747985 4.308594 3.245577 28 H 3.491127 4.185639 4.910880 5.508603 4.750149 29 C 5.464383 5.022747 5.729381 5.837745 5.997147 30 H 6.057750 5.251525 5.968975 5.911358 6.449227 31 H 6.202179 5.903886 6.461541 6.545599 6.531791 32 H 5.379781 5.211612 6.122829 6.375590 6.425448 33 C 5.013200 4.164854 4.232019 4.093167 4.297133 34 H 5.697002 4.484388 4.579819 4.217740 4.920821 35 H 4.559613 3.647957 3.399221 3.235532 3.334531 36 H 5.757436 5.154904 5.120488 4.997069 4.933136 37 Br 4.114664 3.178904 2.370308 2.653693 3.039402 16 17 18 19 20 16 H 0.000000 17 H 1.779698 0.000000 18 H 1.778588 1.788010 0.000000 19 H 3.872324 4.254672 3.835952 0.000000 20 H 4.717363 5.808071 4.593175 2.931713 0.000000 21 H 5.473189 6.096423 4.982457 2.552506 1.756633 22 H 2.822428 3.940559 3.357432 1.831329 2.422702 23 O 3.708373 5.119415 4.559379 2.973055 2.546649 24 C 3.673533 5.328130 4.858852 4.204803 3.565188 25 C 3.383345 5.144501 4.345318 4.808856 3.667404 26 H 3.965522 5.735199 5.057266 5.864193 4.716028 27 H 2.411572 4.149973 3.313457 4.471296 3.751880 28 H 4.075346 5.755067 4.662866 4.930545 3.128465 29 C 5.211717 6.874340 6.372560 5.341923 4.253357 30 H 5.733013 7.277767 6.940370 5.361274 4.630105 31 H 5.627689 7.342373 6.913982 6.311143 5.222119 32 H 5.723520 7.388944 6.641811 5.511012 3.848464 33 C 3.407805 4.926901 4.985779 4.644077 4.849048 34 H 4.161233 5.478909 5.713549 4.719689 5.241362 35 H 2.458376 3.870602 4.127891 4.233631 4.895617 36 H 3.924208 5.471581 5.579358 5.708956 5.711139 37 Br 4.073878 2.987691 3.233229 3.309413 5.613034 21 22 23 24 25 21 H 0.000000 22 H 3.191628 0.000000 23 O 3.770954 1.449101 0.000000 24 C 5.017998 2.461383 1.386506 0.000000 25 C 5.274471 3.000148 2.441109 1.551868 0.000000 26 H 6.357493 4.040550 3.396000 2.222740 1.099471 27 H 5.167412 2.751605 2.754487 2.192659 1.097708 28 H 4.839825 3.260826 2.680524 2.182074 1.096921 29 C 5.772638 3.767302 2.381478 1.551039 2.513235 30 H 5.942412 4.022013 2.612983 2.179645 3.473338 31 H 6.803874 4.648214 3.353140 2.223057 2.796307 32 H 5.436647 4.027768 2.662093 2.185413 2.743797 33 C 6.080542 3.058031 2.430860 1.552494 2.518985 34 H 6.307845 3.410185 2.699736 2.186873 3.481377 35 H 5.953656 2.771169 2.707399 2.188839 2.791652 36 H 7.057898 4.065934 3.390674 2.224825 2.765028 37 Br 4.995694 4.324449 5.754684 6.599370 6.747697 26 27 28 29 30 26 H 0.000000 27 H 1.774604 0.000000 28 H 1.778314 1.772429 0.000000 29 C 2.758734 3.480571 2.775475 0.000000 30 H 3.783872 4.331875 3.765426 1.097109 0.000000 31 H 2.589595 3.797294 3.178613 1.099648 1.780442 32 H 3.071037 3.767616 2.552242 1.097385 1.771975 33 C 2.798840 2.759057 3.478907 2.513031 2.775541 34 H 3.797140 3.781028 4.330588 2.743179 2.551693 35 H 3.188926 2.580817 3.783932 3.477920 3.768555 36 H 2.593479 3.082626 3.788610 2.796506 3.180709 37 Br 7.645903 5.930566 7.040491 8.034614 8.210315 31 32 33 34 35 31 H 0.000000 32 H 1.779483 0.000000 33 C 2.757873 3.476727 0.000000 34 H 3.068622 3.764468 1.097996 0.000000 35 H 3.785161 4.333265 1.097081 1.771509 0.000000 36 H 2.589118 3.795806 1.099522 1.778935 1.774659 37 Br 8.813566 8.343996 6.566934 6.814792 5.683066 36 37 36 H 0.000000 37 Br 7.438861 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591516 2.319504 -0.317972 2 6 0 -0.764616 3.585519 0.528876 3 6 0 -1.723883 4.604557 -0.096197 4 1 0 -1.833451 5.495777 0.533439 5 1 0 -1.365210 4.933524 -1.079762 6 1 0 -2.721790 4.171070 -0.238278 7 1 0 -1.130717 3.306522 1.527912 8 1 0 0.216363 4.057580 0.687368 9 6 0 0.380187 1.297815 0.288784 10 1 0 1.389926 1.735175 0.352764 11 1 0 0.074078 1.083168 1.322772 12 6 0 0.439447 0.002204 -0.522736 13 6 0 1.290410 -1.065204 -0.060554 14 1 0 1.412186 -1.879899 -0.772549 15 6 0 1.230297 -1.540022 1.380689 16 1 0 0.261861 -2.031055 1.548976 17 1 0 2.026704 -2.257706 1.584809 18 1 0 1.310301 -0.696315 2.080595 19 1 0 0.631063 0.216332 -1.582770 20 1 0 -1.557314 1.822202 -0.475011 21 1 0 -0.230069 2.604648 -1.318786 22 1 0 -0.737869 -0.455778 -0.568837 23 8 0 -2.138946 -0.620415 -0.900157 24 6 0 -2.950624 -1.441526 -0.132463 25 6 0 -2.962669 -1.023831 1.362087 26 1 0 -3.660315 -1.621432 1.966238 27 1 0 -1.962233 -1.133346 1.800375 28 1 0 -3.252159 0.030560 1.449778 29 6 0 -4.399356 -1.335857 -0.676275 30 1 0 -4.412192 -1.595700 -1.742092 31 1 0 -5.102777 -1.998183 -0.151157 32 1 0 -4.762796 -0.304903 -0.579847 33 6 0 -2.506836 -2.926378 -0.224677 34 1 0 -2.540782 -3.264509 -1.268761 35 1 0 -1.473148 -3.035626 0.126235 36 1 0 -3.137432 -3.600056 0.373198 37 35 0 3.572123 -0.442269 -0.215792 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5043431 0.2624049 0.1869355 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.4326736284 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.005127 -0.000375 0.010189 Ang= -1.31 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= 20845488. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1242. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1296 1262. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2623 2621. Error on total polarization charges = 0.01002 SCF Done: E(RB3LYP) = -3080.64309825 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0068 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 0.000080276 -0.000589075 -0.000559627 2 6 0.000067835 0.000123984 0.000019137 3 6 -0.000000426 -0.000012457 0.000017690 4 1 -0.000018636 -0.000008628 -0.000004293 5 1 -0.000006405 -0.000002562 -0.000003592 6 1 -0.000007576 -0.000004779 0.000003251 7 1 0.000035089 0.000008250 -0.000039087 8 1 -0.000044996 0.000038539 -0.000043904 9 6 0.000262078 -0.000221676 0.000095365 10 1 -0.000358433 0.000249012 -0.000013046 11 1 0.000619517 0.000355523 -0.000053137 12 6 -0.000449479 -0.000669953 -0.000005643 13 6 -0.002294019 0.005773680 0.000703069 14 1 -0.000330554 -0.000964787 0.000586966 15 6 0.004534883 -0.006190588 0.001908020 16 1 0.000317897 0.000473361 -0.000258412 17 1 -0.000640075 0.001093792 0.000917730 18 1 -0.002045343 0.000960188 -0.003943808 19 1 0.000352885 0.000325704 0.000011386 20 1 -0.000178383 0.000016734 0.000415943 21 1 0.000040322 -0.000051854 0.000073963 22 1 -0.000333500 -0.000103029 0.000094115 23 8 0.000172758 0.000305586 -0.000151931 24 6 -0.000086339 -0.000069484 0.000115467 25 6 -0.000182870 -0.000074686 -0.000073424 26 1 -0.000086233 -0.000015046 -0.000039987 27 1 0.000176497 -0.000025692 -0.000018555 28 1 -0.000072998 0.000026231 0.000064198 29 6 0.000001918 0.000159488 0.000191550 30 1 -0.000022331 0.000140606 -0.000046697 31 1 0.000038720 -0.000013105 0.000121063 32 1 0.000108298 -0.000160786 0.000108578 33 6 0.000090537 -0.000274205 -0.000359469 34 1 -0.000129694 -0.000194742 0.000281174 35 1 -0.000262136 -0.000085096 0.000171409 36 1 0.000205697 0.000025851 -0.000186036 37 35 0.000445222 -0.000344301 -0.000099428 ------------------------------------------------------------------- Cartesian Forces: Max 0.006190588 RMS 0.001084425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004072298 RMS 0.000515550 Search for a saddle point. Step number 12 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03154 -0.00137 0.00220 0.00259 0.00269 Eigenvalues --- 0.00350 0.00414 0.00480 0.00676 0.00708 Eigenvalues --- 0.01554 0.02077 0.02528 0.02659 0.02977 Eigenvalues --- 0.03283 0.03342 0.03610 0.03741 0.03980 Eigenvalues --- 0.03991 0.04051 0.04154 0.04267 0.04529 Eigenvalues --- 0.04574 0.04592 0.04653 0.04716 0.04722 Eigenvalues --- 0.04747 0.04864 0.04922 0.05373 0.05912 Eigenvalues --- 0.06165 0.06322 0.06451 0.06585 0.07119 Eigenvalues --- 0.07356 0.07498 0.07670 0.07820 0.09664 Eigenvalues --- 0.09924 0.10618 0.11069 0.11465 0.11834 Eigenvalues --- 0.11973 0.12143 0.12308 0.12429 0.12494 Eigenvalues --- 0.13266 0.13546 0.13618 0.13918 0.14340 Eigenvalues --- 0.14582 0.15661 0.15837 0.16136 0.16634 Eigenvalues --- 0.17320 0.17790 0.18172 0.20042 0.20342 Eigenvalues --- 0.22705 0.24219 0.24353 0.25613 0.27850 Eigenvalues --- 0.28439 0.29430 0.31176 0.31854 0.32007 Eigenvalues --- 0.32268 0.32421 0.32649 0.32705 0.32737 Eigenvalues --- 0.32937 0.33019 0.33116 0.33229 0.33266 Eigenvalues --- 0.33334 0.33342 0.33385 0.33515 0.33711 Eigenvalues --- 0.33772 0.33884 0.33985 0.34113 0.34269 Eigenvalues --- 0.34478 0.38577 0.44821 0.78391 1.66749 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 -0.66673 0.42411 0.38006 -0.14756 -0.12272 D44 D61 D38 D54 R14 1 -0.11924 -0.11244 -0.10352 -0.10293 -0.10217 RFO step: Lambda0=2.684946996D-06 Lambda=-1.76926342D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15742025 RMS(Int)= 0.00991700 Iteration 2 RMS(Cart)= 0.01319355 RMS(Int)= 0.00026148 Iteration 3 RMS(Cart)= 0.00012001 RMS(Int)= 0.00025584 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89684 -0.00002 0.00000 0.00114 0.00114 2.89798 R2 2.90072 -0.00005 0.00000 -0.00123 -0.00123 2.89949 R3 2.07417 -0.00024 0.00000 0.00039 0.00039 2.07456 R4 2.08177 0.00002 0.00000 -0.00076 -0.00076 2.08101 R5 2.89649 -0.00003 0.00000 -0.00026 -0.00025 2.89624 R6 2.07865 -0.00002 0.00000 -0.00040 -0.00040 2.07824 R7 2.07894 -0.00004 0.00000 -0.00014 -0.00014 2.07880 R8 2.07244 -0.00001 0.00000 -0.00003 -0.00003 2.07241 R9 2.07377 -0.00000 0.00000 0.00004 0.00004 2.07380 R10 2.07347 -0.00000 0.00000 -0.00008 -0.00008 2.07339 R11 2.08295 -0.00008 0.00000 -0.00114 -0.00114 2.08181 R12 2.07776 -0.00002 0.00000 0.00134 0.00134 2.07910 R13 2.89115 0.00009 0.00000 0.00118 0.00118 2.89232 R14 2.72351 0.00008 0.00000 0.00684 0.00684 2.73035 R15 2.07547 -0.00005 0.00000 -0.00076 -0.00076 2.07470 R16 2.38880 -0.00056 0.00000 -0.02299 -0.02299 2.36581 R17 2.05754 -0.00048 0.00000 -0.00404 -0.00404 2.05350 R18 2.86980 -0.00407 0.00000 -0.00771 -0.00709 2.86271 R19 4.47923 0.00044 0.00000 -0.04413 -0.04357 4.43566 R20 2.07638 0.00058 0.00000 0.00692 0.00692 2.08330 R21 2.06231 0.00014 0.00000 0.00352 0.00352 2.06583 R22 2.07708 -0.00375 0.00000 -0.03924 -0.03834 2.03874 R23 6.10992 -0.00046 0.00000 0.13311 0.13213 6.24205 R24 2.73840 -0.00028 0.00000 0.04001 0.04001 2.77841 R25 2.62012 -0.00055 0.00000 -0.00570 -0.00570 2.61442 R26 2.93260 -0.00006 0.00000 0.00059 0.00059 2.93319 R27 2.93104 0.00008 0.00000 0.00302 0.00302 2.93406 R28 2.93379 0.00005 0.00000 0.00163 0.00163 2.93542 R29 2.07770 0.00000 0.00000 -0.00012 -0.00012 2.07758 R30 2.07437 -0.00015 0.00000 -0.00089 -0.00089 2.07347 R31 2.07288 -0.00001 0.00000 0.00037 0.00037 2.07325 R32 2.07324 -0.00000 0.00000 0.00039 0.00039 2.07363 R33 2.07803 -0.00004 0.00000 -0.00007 -0.00007 2.07797 R34 2.07376 0.00017 0.00000 0.00115 0.00115 2.07490 R35 2.07491 -0.00024 0.00000 -0.00121 -0.00121 2.07370 R36 2.07318 0.00030 0.00000 0.00042 0.00042 2.07360 R37 2.07780 -0.00003 0.00000 0.00045 0.00045 2.07825 A1 1.98539 -0.00010 0.00000 -0.00164 -0.00167 1.98372 A2 1.93250 -0.00016 0.00000 -0.00838 -0.00842 1.92407 A3 1.90198 0.00004 0.00000 0.00002 0.00003 1.90201 A4 1.88809 0.00006 0.00000 -0.00537 -0.00542 1.88268 A5 1.90043 0.00009 0.00000 0.00450 0.00450 1.90493 A6 1.85042 0.00010 0.00000 0.01208 0.01210 1.86252 A7 1.97627 0.00011 0.00000 0.00106 0.00106 1.97733 A8 1.90694 -0.00004 0.00000 -0.00108 -0.00108 1.90586 A9 1.91057 -0.00006 0.00000 -0.00043 -0.00043 1.91014 A10 1.90786 -0.00004 0.00000 -0.00004 -0.00004 1.90782 A11 1.90872 0.00000 0.00000 -0.00001 -0.00001 1.90871 A12 1.84915 0.00002 0.00000 0.00046 0.00046 1.84961 A13 1.94838 -0.00002 0.00000 -0.00055 -0.00055 1.94783 A14 1.93934 -0.00000 0.00000 0.00015 0.00015 1.93949 A15 1.93835 -0.00000 0.00000 0.00006 0.00006 1.93842 A16 1.87929 0.00001 0.00000 -0.00013 -0.00013 1.87915 A17 1.88025 0.00001 0.00000 0.00026 0.00026 1.88051 A18 1.87510 0.00000 0.00000 0.00024 0.00024 1.87534 A19 1.91638 -0.00000 0.00000 0.00623 0.00624 1.92262 A20 1.90226 -0.00019 0.00000 -0.00681 -0.00682 1.89544 A21 1.95898 0.00014 0.00000 -0.00738 -0.00740 1.95158 A22 1.85242 0.00009 0.00000 0.00683 0.00684 1.85926 A23 1.90850 -0.00011 0.00000 -0.00049 -0.00048 1.90802 A24 1.92227 0.00006 0.00000 0.00245 0.00240 1.92467 A25 2.07141 0.00054 0.00000 0.00328 0.00324 2.07465 A26 1.93222 -0.00031 0.00000 -0.00012 -0.00011 1.93211 A27 1.86511 -0.00008 0.00000 -0.01147 -0.01147 1.85363 A28 1.92933 -0.00003 0.00000 0.00797 0.00789 1.93722 A29 1.86845 -0.00029 0.00000 -0.00456 -0.00457 1.86388 A30 1.77004 0.00010 0.00000 0.00378 0.00378 1.77382 A31 1.99381 0.00005 0.00000 0.00576 0.00615 1.99996 A32 2.10894 0.00000 0.00000 -0.01037 -0.01152 2.09742 A33 1.93129 -0.00066 0.00000 -0.02168 -0.02219 1.90909 A34 1.97260 0.00028 0.00000 0.00875 0.00921 1.98181 A35 1.61697 -0.00036 0.00000 0.01132 0.01092 1.62789 A36 1.75425 0.00056 0.00000 0.00862 0.00981 1.76407 A37 1.89649 -0.00074 0.00000 -0.01483 -0.01537 1.88112 A38 1.93289 0.00112 0.00000 0.01598 0.01627 1.94916 A39 1.94061 0.00158 0.00000 0.04409 0.04429 1.98491 A40 1.89722 -0.00025 0.00000 -0.01919 -0.01917 1.87805 A41 1.88563 -0.00035 0.00000 0.00663 0.00623 1.89186 A42 1.90983 -0.00144 0.00000 -0.03406 -0.03447 1.87536 A43 1.22278 -0.00027 0.00000 -0.07205 -0.07170 1.15108 A44 2.10215 -0.00139 0.00000 -0.01141 -0.01141 2.09074 A45 1.95885 0.00025 0.00000 0.00722 0.00719 1.96604 A46 1.88843 0.00009 0.00000 0.00441 0.00441 1.89284 A47 1.94570 -0.00051 0.00000 -0.01374 -0.01373 1.93197 A48 1.88817 -0.00026 0.00000 -0.00105 -0.00107 1.88711 A49 1.89320 0.00004 0.00000 -0.00122 -0.00122 1.89199 A50 1.88739 0.00040 0.00000 0.00471 0.00472 1.89211 A51 1.96907 -0.00004 0.00000 -0.00034 -0.00034 1.96872 A52 1.92901 -0.00009 0.00000 0.00219 0.00219 1.93120 A53 1.91533 0.00015 0.00000 0.00028 0.00028 1.91561 A54 1.88039 0.00004 0.00000 -0.00149 -0.00149 1.87891 A55 1.88712 -0.00001 0.00000 0.00230 0.00230 1.88942 A56 1.88021 -0.00006 0.00000 -0.00311 -0.00311 1.87710 A57 1.91283 0.00012 0.00000 0.00128 0.00128 1.91411 A58 1.97037 0.00002 0.00000 0.00035 0.00035 1.97071 A59 1.92041 -0.00014 0.00000 0.00146 0.00146 1.92188 A60 1.88996 -0.00005 0.00000 -0.00162 -0.00162 1.88834 A61 1.87968 0.00001 0.00000 -0.00034 -0.00034 1.87934 A62 1.88813 0.00005 0.00000 -0.00123 -0.00123 1.88690 A63 1.92003 -0.00010 0.00000 -0.00100 -0.00101 1.91902 A64 1.92365 -0.00007 0.00000 -0.00828 -0.00829 1.91537 A65 1.97117 0.00006 0.00000 0.00626 0.00626 1.97743 A66 1.87824 0.00001 0.00000 -0.00072 -0.00074 1.87749 A67 1.88667 0.00003 0.00000 0.00233 0.00232 1.88899 A68 1.88119 0.00007 0.00000 0.00133 0.00135 1.88254 A69 0.73687 -0.00089 0.00000 -0.01516 -0.01574 0.72114 A70 2.90829 -0.00001 0.00000 -0.02772 -0.02770 2.88058 A71 2.92513 0.00101 0.00000 0.02328 0.02327 2.94840 D1 3.12935 0.00006 0.00000 0.02089 0.02088 -3.13296 D2 -1.02300 0.00005 0.00000 0.02078 0.02077 -1.00223 D3 0.99475 0.00002 0.00000 0.02049 0.02048 1.01523 D4 -1.02330 -0.00006 0.00000 0.00634 0.00635 -1.01694 D5 1.10754 -0.00007 0.00000 0.00623 0.00624 1.11379 D6 3.12529 -0.00010 0.00000 0.00594 0.00595 3.13124 D7 1.00548 -0.00001 0.00000 0.01621 0.01620 1.02168 D8 3.13632 -0.00002 0.00000 0.01609 0.01609 -3.13077 D9 -1.12912 -0.00005 0.00000 0.01580 0.01580 -1.11331 D10 -1.09720 -0.00011 0.00000 -0.04232 -0.04232 -1.13951 D11 0.92507 -0.00011 0.00000 -0.03451 -0.03452 0.89055 D12 3.05933 -0.00007 0.00000 -0.04109 -0.04106 3.01827 D13 3.03108 0.00012 0.00000 -0.02639 -0.02640 3.00468 D14 -1.22983 0.00013 0.00000 -0.01858 -0.01861 -1.24844 D15 0.90442 0.00016 0.00000 -0.02516 -0.02514 0.87928 D16 1.02753 -0.00007 0.00000 -0.04012 -0.04012 0.98741 D17 3.04980 -0.00007 0.00000 -0.03231 -0.03233 3.01747 D18 -1.09913 -0.00003 0.00000 -0.03889 -0.03887 -1.13800 D19 3.13503 -0.00000 0.00000 0.01613 0.01613 -3.13202 D20 -1.04994 -0.00000 0.00000 0.01569 0.01569 -1.03424 D21 1.03627 -0.00000 0.00000 0.01613 0.01613 1.05240 D22 1.00471 0.00001 0.00000 0.01683 0.01683 1.02153 D23 3.10292 0.00000 0.00000 0.01639 0.01639 3.11931 D24 -1.09406 0.00001 0.00000 0.01682 0.01682 -1.07723 D25 -1.01253 -0.00000 0.00000 0.01630 0.01630 -0.99623 D26 1.08569 -0.00000 0.00000 0.01586 0.01586 1.10155 D27 -3.11129 -0.00000 0.00000 0.01630 0.01630 -3.09499 D28 -3.11996 -0.00022 0.00000 -0.16899 -0.16900 2.99423 D29 0.90516 -0.00037 0.00000 -0.18371 -0.18369 0.72147 D30 -1.00797 -0.00030 0.00000 -0.18221 -0.18221 -1.19019 D31 1.03208 -0.00024 0.00000 -0.17162 -0.17163 0.86044 D32 -1.22599 -0.00039 0.00000 -0.18634 -0.18632 -1.41231 D33 -3.13912 -0.00032 0.00000 -0.18484 -0.18485 2.95922 D34 -0.99711 -0.00032 0.00000 -0.18100 -0.18102 -1.17813 D35 3.02801 -0.00047 0.00000 -0.19572 -0.19571 2.83231 D36 1.11488 -0.00040 0.00000 -0.19422 -0.19423 0.92065 D37 -2.96709 0.00037 0.00000 0.03963 0.03977 -2.92732 D38 0.86928 -0.00021 0.00000 0.02981 0.03018 0.89947 D39 -1.17059 -0.00041 0.00000 0.04416 0.04359 -1.12700 D40 -0.70770 0.00039 0.00000 0.05063 0.05083 -0.65688 D41 3.12867 -0.00019 0.00000 0.04081 0.04124 -3.11327 D42 1.08880 -0.00038 0.00000 0.05516 0.05464 1.14345 D43 1.20581 0.00035 0.00000 0.05638 0.05652 1.26233 D44 -1.24100 -0.00023 0.00000 0.04655 0.04693 -1.19407 D45 3.00231 -0.00043 0.00000 0.06091 0.06034 3.06265 D46 -1.62238 -0.00058 0.00000 0.07693 0.07685 -1.54553 D47 0.68081 -0.00053 0.00000 0.06497 0.06490 0.74571 D48 2.69644 -0.00037 0.00000 0.07902 0.07917 2.77562 D49 1.18741 0.00033 0.00000 0.13005 0.13006 1.31748 D50 -3.01306 0.00023 0.00000 0.10685 0.10661 -2.90645 D51 -0.88571 0.00027 0.00000 0.10483 0.10537 -0.78034 D52 -1.26707 -0.00016 0.00000 0.12130 0.12157 -1.14550 D53 0.81564 -0.00026 0.00000 0.09810 0.09811 0.91376 D54 2.94300 -0.00022 0.00000 0.09608 0.09687 3.03987 D55 -2.96808 -0.00008 0.00000 0.10267 0.10251 -2.86557 D56 -0.88537 -0.00018 0.00000 0.07948 0.07905 -0.80632 D57 1.24199 -0.00014 0.00000 0.07745 0.07781 1.31980 D58 1.78577 0.00070 0.00000 -0.01141 -0.01080 1.77497 D59 -2.45246 0.00043 0.00000 -0.00535 -0.00478 -2.45724 D60 -0.46277 0.00071 0.00000 0.00730 0.00863 -0.45414 D61 -0.81204 -0.00013 0.00000 -0.02039 -0.02063 -0.83267 D62 -2.89167 0.00006 0.00000 -0.03237 -0.03275 -2.92442 D63 1.32866 0.00136 0.00000 0.00583 0.00522 1.33388 D64 0.70120 -0.00087 0.00000 0.02204 0.02225 0.72345 D65 0.99429 -0.00035 0.00000 -0.13809 -0.13811 0.85618 D66 3.07637 -0.00046 0.00000 -0.13213 -0.13211 2.94426 D67 -1.13358 -0.00022 0.00000 -0.13170 -0.13169 -1.26528 D68 3.06739 0.00025 0.00000 -0.03882 -0.03881 3.02859 D69 -1.10927 0.00022 0.00000 -0.03941 -0.03939 -1.14866 D70 0.96194 0.00018 0.00000 -0.04172 -0.04170 0.92023 D71 0.98517 0.00016 0.00000 -0.04797 -0.04797 0.93719 D72 3.09169 0.00013 0.00000 -0.04856 -0.04856 3.04313 D73 -1.12029 0.00009 0.00000 -0.05087 -0.05087 -1.17116 D74 -1.05826 -0.00020 0.00000 -0.05232 -0.05233 -1.11060 D75 1.04826 -0.00023 0.00000 -0.05291 -0.05292 0.99534 D76 3.11947 -0.00027 0.00000 -0.05522 -0.05523 3.06424 D77 0.98399 -0.00011 0.00000 -0.03436 -0.03435 0.94963 D78 3.09217 -0.00008 0.00000 -0.03530 -0.03529 3.05688 D79 -1.07981 -0.00011 0.00000 -0.03560 -0.03559 -1.11540 D80 3.11013 0.00009 0.00000 -0.02366 -0.02367 3.08647 D81 -1.06487 0.00012 0.00000 -0.02460 -0.02461 -1.08947 D82 1.04634 0.00009 0.00000 -0.02490 -0.02490 1.02143 D83 -1.12588 0.00022 0.00000 -0.02313 -0.02314 -1.14901 D84 0.98231 0.00025 0.00000 -0.02407 -0.02407 0.95824 D85 3.09351 0.00022 0.00000 -0.02437 -0.02437 3.06914 D86 -1.02842 0.00016 0.00000 -0.02063 -0.02062 -1.04903 D87 1.03998 0.00007 0.00000 -0.02722 -0.02719 1.01279 D88 -3.13803 0.00015 0.00000 -0.02715 -0.02714 3.11802 D89 3.08937 0.00015 0.00000 -0.01972 -0.01973 3.06964 D90 -1.12542 0.00007 0.00000 -0.02630 -0.02631 -1.15173 D91 0.97976 0.00015 0.00000 -0.02623 -0.02625 0.95351 D92 1.04544 0.00022 0.00000 -0.02037 -0.02038 1.02506 D93 3.11383 0.00013 0.00000 -0.02696 -0.02696 3.08688 D94 -1.06417 0.00021 0.00000 -0.02689 -0.02690 -1.09107 Item Value Threshold Converged? Maximum Force 0.004072 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.537740 0.001800 NO RMS Displacement 0.161006 0.001200 NO Predicted change in Energy=-1.123887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241447 -0.191728 -0.241602 2 6 0 0.694615 -0.099784 1.220570 3 6 0 2.206086 -0.280125 1.399090 4 1 0 2.498137 -0.219053 2.454391 5 1 0 2.535792 -1.255054 1.018152 6 1 0 2.762541 0.491800 0.852907 7 1 0 0.393544 0.874714 1.631885 8 1 0 0.164072 -0.856961 1.816664 9 6 0 -1.269057 -0.000362 -0.431255 10 1 0 -1.819357 -0.826370 0.046768 11 1 0 -1.574021 0.920579 0.087718 12 6 0 -1.651676 0.073382 -1.911375 13 6 0 -3.050940 0.066660 -2.271341 14 1 0 -3.244985 -0.089601 -3.329059 15 6 0 -4.010058 1.039931 -1.617349 16 1 0 -3.839514 2.032822 -2.065054 17 1 0 -5.052057 0.767406 -1.804527 18 1 0 -3.884004 1.121970 -0.549030 19 1 0 -1.091952 -0.669664 -2.494422 20 1 0 0.755643 0.566111 -0.846972 21 1 0 0.534811 -1.172930 -0.646406 22 1 0 -1.172284 1.146273 -2.343140 23 8 0 -0.206669 2.169013 -2.771260 24 6 0 -0.571881 3.503425 -2.767774 25 6 0 -1.229582 3.939544 -1.431179 26 1 0 -1.417360 5.021677 -1.381925 27 1 0 -2.189760 3.428332 -1.287498 28 1 0 -0.579607 3.664924 -0.591069 29 6 0 0.703636 4.362571 -2.981327 30 1 0 1.220510 4.036201 -3.892606 31 1 0 0.485754 5.436215 -3.076001 32 1 0 1.395194 4.227586 -2.139240 33 6 0 -1.564902 3.803763 -3.923900 34 1 0 -1.096658 3.572994 -4.889137 35 1 0 -2.452384 3.166007 -3.825316 36 1 0 -1.902358 4.850224 -3.946632 37 35 0 -4.003916 -1.988087 -1.655357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533545 0.000000 3 C 2.561149 1.532624 0.000000 4 H 3.515931 2.188432 1.096670 0.000000 5 H 2.825183 2.183015 1.097410 1.771299 0.000000 6 H 2.832150 2.182079 1.097190 1.771997 1.769243 7 H 2.161107 1.099760 2.161748 2.510409 3.082501 8 H 2.164481 1.100055 2.162621 2.502296 2.534000 9 C 1.534344 2.567960 3.937644 4.750424 4.260506 10 H 2.175509 2.868064 4.281512 4.980586 4.482709 11 H 2.154438 2.733350 4.177390 4.845862 4.742325 12 C 2.538177 3.917160 5.095730 6.030454 5.280318 13 C 3.876393 5.123507 6.420953 7.294274 6.616590 14 H 4.658115 6.018279 7.218439 8.151596 7.326248 15 C 4.635188 5.611300 7.034337 7.779506 7.420309 16 H 4.992780 5.991800 7.341614 8.103219 7.807742 17 H 5.602130 6.551906 8.002569 8.724501 8.344658 18 H 4.340468 5.058450 6.546009 7.179875 7.022826 19 H 2.661123 4.161460 5.117444 6.130460 5.083442 20 H 1.097811 2.172986 2.804406 3.814678 3.156622 21 H 1.101221 2.159347 2.788246 3.792028 2.604117 22 H 2.864497 4.211650 5.239492 6.192933 5.551080 23 O 3.488993 4.679152 5.404764 6.350297 5.796980 24 C 4.549418 5.522139 6.276552 7.110054 6.828909 25 C 4.543834 5.201008 6.133502 6.803491 6.867396 26 H 5.588521 6.120685 6.998036 7.583778 7.796483 27 H 4.484362 5.201695 6.347745 7.020081 7.041376 28 H 3.958538 4.367918 5.223430 5.816581 6.041646 29 C 5.334918 6.129326 6.557441 7.332022 7.135148 30 H 5.671312 6.597538 6.899570 7.747509 7.337772 31 H 6.306127 7.010808 7.460732 8.161923 8.107887 32 H 4.945958 5.523158 5.787640 6.487722 6.428797 33 C 5.725920 6.841686 7.696279 8.565859 8.175035 34 H 6.128885 7.350270 8.080620 9.012745 8.449899 35 H 5.601261 6.784539 7.802024 8.683376 8.239349 36 H 6.613957 7.612281 8.472103 9.275507 9.034416 37 Br 4.821693 5.823473 7.128176 7.892795 7.103011 6 7 8 9 10 6 H 0.000000 7 H 2.523009 0.000000 8 H 3.082211 1.756559 0.000000 9 C 4.259704 2.790439 2.800135 0.000000 10 H 4.835413 3.209862 2.658468 1.101646 0.000000 11 H 4.424379 2.501573 3.028179 1.100213 1.764567 12 C 5.225097 4.168902 4.249794 1.530552 2.161480 13 C 6.613488 5.268073 5.282155 2.562326 2.772712 14 H 7.342836 6.227340 6.220046 3.508493 3.737841 15 C 7.229849 5.475083 5.728351 3.162613 3.324386 16 H 7.380812 5.738237 6.280707 3.662020 4.088498 17 H 8.258684 6.440110 6.554357 4.097125 4.051885 18 H 6.821957 4.807800 5.089164 2.848060 2.900650 19 H 5.235525 4.649539 4.494234 2.176233 2.647891 20 H 2.631111 2.524100 3.077344 2.143157 3.060784 21 H 3.159438 3.066499 2.510777 2.162208 2.478447 22 H 5.111350 4.280933 4.806533 2.231466 3.165704 23 O 4.976327 4.628515 5.508449 3.363106 4.417507 24 C 5.770406 5.215282 6.369589 4.268712 5.312718 25 C 5.748133 4.627103 5.957954 4.065006 5.024550 26 H 6.556358 5.436885 6.876793 5.113379 6.033442 27 H 6.142462 4.660174 5.791379 3.651957 4.474366 28 H 4.829465 3.697812 5.176647 3.732989 4.702716 29 C 5.824371 5.791634 7.110229 5.424903 6.516131 30 H 6.120500 6.418634 7.593080 5.871349 6.957303 31 H 6.713219 6.555912 7.977826 6.295269 7.367849 32 H 4.977818 5.144554 6.558769 5.281193 6.376084 33 C 7.246636 6.578874 7.593798 5.172762 6.104841 34 H 7.573521 7.212845 8.135213 5.715882 6.651305 35 H 7.498840 6.567372 7.406892 4.790179 5.597574 36 H 7.987034 7.224659 8.370046 6.023880 6.941027 37 Br 7.630607 6.191869 5.541344 3.595682 3.003185 11 12 13 14 15 11 H 0.000000 12 C 2.172589 0.000000 13 C 2.911293 1.444839 0.000000 14 H 3.935346 2.138931 1.086665 0.000000 15 C 2.975866 2.565665 1.514882 2.188865 0.000000 16 H 3.317224 2.941031 2.128426 2.540837 1.102433 17 H 3.962422 3.472129 2.171043 2.514790 1.093191 18 H 2.404585 2.817589 2.184955 3.099163 1.078854 19 H 3.070621 1.097886 2.104655 2.380891 3.493897 20 H 2.535079 2.677857 4.094918 4.753498 4.850762 21 H 3.060864 2.816765 4.127300 4.759946 5.147361 22 H 2.474146 1.251931 2.167963 2.606819 2.931048 23 O 3.406170 2.686841 3.572070 3.826727 4.131840 24 C 3.978594 3.696562 4.266559 4.513353 4.383303 25 C 3.397034 3.918668 4.361473 4.888538 4.021624 26 H 4.359289 4.982052 5.292621 5.766863 4.757290 27 H 2.925607 3.454627 3.606995 4.202062 3.021050 28 H 2.996839 3.973879 4.677425 5.356985 4.439802 29 C 5.143352 5.008935 5.749415 5.961070 5.926153 30 H 5.775767 5.280025 6.052358 6.105774 6.443080 31 H 5.885810 5.889392 6.479799 6.672113 6.455022 32 H 4.971104 5.156816 6.090884 6.448646 6.296846 33 C 4.940234 4.239520 4.348011 4.281915 4.351750 34 H 5.659705 4.628433 4.792332 4.523687 5.060524 35 H 4.596228 3.724062 3.518388 3.387250 3.438265 36 H 5.641444 5.198397 5.196953 5.156152 4.938247 37 Br 4.171695 3.138190 2.347251 2.642255 3.028263 16 17 18 19 20 16 H 0.000000 17 H 1.771839 0.000000 18 H 1.769170 1.751096 0.000000 19 H 3.877743 4.268906 3.845784 0.000000 20 H 4.974981 5.889551 4.682315 2.766739 0.000000 21 H 5.605724 6.026545 4.980158 2.512926 1.764443 22 H 2.824432 3.935261 3.251591 1.823998 2.508388 23 O 3.703355 5.135841 4.422375 2.986378 2.682951 24 C 3.651563 5.337192 4.643739 4.214246 3.752281 25 C 3.293802 4.981282 3.970248 4.732254 3.957584 26 H 3.907269 5.611457 4.688898 5.808176 4.985999 27 H 2.296460 3.942156 2.955520 4.410830 4.130590 28 H 3.932351 5.465428 4.169823 4.761713 3.383936 29 C 5.187244 6.887530 6.120785 5.365128 4.355603 30 H 5.740847 7.374971 6.762271 5.426561 4.640422 31 H 5.595806 7.354032 6.640262 6.333178 5.362772 32 H 5.676678 7.324748 6.327998 5.504099 3.935147 33 C 3.430073 5.086399 4.894895 4.720025 5.033369 34 H 4.227391 5.747289 5.710809 4.871840 5.367631 35 H 2.511326 4.073718 4.118455 4.281872 5.091310 36 H 3.902648 5.583782 5.419456 5.764966 5.918318 37 Br 4.045071 2.951880 3.303149 3.304816 5.461760 21 22 23 24 25 21 H 0.000000 22 H 3.342422 0.000000 23 O 4.029067 1.470271 0.000000 24 C 5.252930 2.469203 1.383491 0.000000 25 C 5.465011 2.938932 2.444780 1.552178 0.000000 26 H 6.536446 4.000344 3.396133 2.222725 1.099408 27 H 5.385713 2.712458 2.778504 2.194172 1.097235 28 H 4.964859 3.124840 2.670219 2.182702 1.097119 29 C 6.010169 3.777689 2.384215 1.552637 2.513810 30 H 6.176006 4.059310 2.603968 2.182147 3.474323 31 H 7.041743 4.657229 3.353644 2.224696 2.808530 32 H 5.668720 4.015970 2.683866 2.188344 2.733820 33 C 6.318088 3.116922 2.417806 1.553357 2.518835 34 H 6.571624 3.518067 2.692330 2.186414 3.479870 35 H 6.152657 2.813330 2.673625 2.183698 2.797409 36 H 7.287638 4.101639 3.383157 2.230189 2.758526 37 Br 4.720435 4.279649 5.739844 6.570620 6.548588 26 27 28 29 30 26 H 0.000000 27 H 1.773209 0.000000 28 H 1.779905 1.770193 0.000000 29 C 2.736994 3.480460 2.801207 0.000000 30 H 3.772671 4.334287 3.778679 1.097317 0.000000 31 H 2.581391 3.793246 3.232237 1.099612 1.779536 32 H 3.019035 3.770434 2.571626 1.097991 1.772409 33 C 2.822538 2.735327 3.478196 2.519320 2.795269 34 H 3.808159 3.766644 4.330032 2.739384 2.564547 35 H 3.238048 2.564822 3.770487 3.479159 3.775172 36 H 2.615788 3.029088 3.796631 2.821493 3.227671 37 Br 7.476753 5.723991 6.694411 8.015616 8.282027 31 32 33 34 35 31 H 0.000000 32 H 1.779153 0.000000 33 C 2.754818 3.482357 0.000000 34 H 3.043531 3.768256 1.097356 0.000000 35 H 3.787872 4.332859 1.097304 1.770691 0.000000 36 H 2.608537 3.811587 1.099760 1.780108 1.775903 37 Br 8.791794 8.247371 6.681363 7.059399 5.803504 36 37 36 H 0.000000 37 Br 7.511923 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337281 2.365700 -0.340140 2 6 0 -0.532082 3.581335 0.574214 3 6 0 -1.279840 4.735240 -0.102763 4 1 0 -1.395187 5.592373 0.571553 5 1 0 -0.744953 5.083413 -0.995500 6 1 0 -2.282324 4.422727 -0.420863 7 1 0 -1.080721 3.271614 1.475624 8 1 0 0.448273 3.937377 0.923868 9 6 0 0.400014 1.200682 0.333167 10 1 0 1.434625 1.493789 0.572528 11 1 0 -0.092764 0.980747 1.291951 12 6 0 0.419269 -0.047826 -0.551959 13 6 0 1.229061 -1.175071 -0.150565 14 1 0 1.360632 -1.933308 -0.917771 15 6 0 1.102147 -1.744320 1.247546 16 1 0 0.166832 -2.326303 1.290452 17 1 0 1.925458 -2.423809 1.483177 18 1 0 1.071362 -0.992888 2.021063 19 1 0 0.611290 0.221522 -1.598827 20 1 0 -1.309285 1.992853 -0.688540 21 1 0 0.221975 2.677464 -1.236088 22 1 0 -0.763531 -0.454144 -0.608722 23 8 0 -2.198645 -0.527826 -0.919715 24 6 0 -3.035858 -1.290621 -0.125192 25 6 0 -2.848180 -1.003735 1.388654 26 1 0 -3.587518 -1.522577 2.015455 27 1 0 -1.850898 -1.317905 1.721295 28 1 0 -2.934991 0.073875 1.575444 29 6 0 -4.505643 -0.960001 -0.500830 30 1 0 -4.651775 -1.100342 -1.579280 31 1 0 -5.234973 -1.589474 0.029253 32 1 0 -4.727888 0.089767 -0.268066 33 6 0 -2.795656 -2.805531 -0.370693 34 1 0 -2.993839 -3.050562 -1.421823 35 1 0 -1.746481 -3.052568 -0.165064 36 1 0 -3.424126 -3.453072 0.257946 37 35 0 3.493551 -0.558088 -0.182285 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5019388 0.2684998 0.1890637 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1136.8031497031 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999467 -0.010689 -0.001884 0.030803 Ang= -3.74 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= 20436300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 957. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1838 923. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 957. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2609 2451. Error on total polarization charges = 0.01049 SCF Done: E(RB3LYP) = -3080.64194847 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0068 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 -0.000471067 0.000008622 0.000419166 2 6 0.000187689 -0.000043272 -0.000053483 3 6 0.000005712 -0.000105269 -0.000021202 4 1 0.000010136 0.000051463 -0.000021169 5 1 0.000004092 -0.000040056 0.000057177 6 1 -0.000009228 -0.000037507 -0.000035630 7 1 0.000051608 0.000027735 -0.000022632 8 1 -0.000118133 0.000029891 -0.000134543 9 6 -0.000777822 0.000622642 0.000066119 10 1 0.000346712 0.000011298 0.000166511 11 1 -0.000095540 -0.000369702 -0.000548887 12 6 0.000995376 0.003354792 -0.002266365 13 6 -0.000773351 0.001110811 0.006907450 14 1 -0.000849213 0.000221922 -0.000596911 15 6 -0.003743142 -0.000776622 -0.013224794 16 1 0.000273990 -0.000937220 0.001708294 17 1 0.000595467 0.000138119 -0.001859619 18 1 0.004169891 -0.000441431 0.009144151 19 1 -0.000860802 -0.001000710 0.000105966 20 1 -0.000054412 0.000617786 0.000273809 21 1 0.000247754 0.000384663 -0.000476003 22 1 0.000014130 -0.001925905 0.000935262 23 8 0.000695289 0.000156543 0.000638886 24 6 0.000577785 -0.000504166 -0.001009021 25 6 -0.000159019 -0.000417970 0.000444957 26 1 -0.000014333 0.000122870 -0.000044704 27 1 0.000408325 -0.000094592 0.000007150 28 1 0.000316101 0.000104760 0.000039869 29 6 -0.000271755 0.000362206 0.000212727 30 1 -0.000250816 -0.000139490 0.000047757 31 1 0.000057829 0.000229623 0.000250099 32 1 -0.000090075 -0.000401178 -0.000377349 33 6 0.000027404 0.000684457 0.000300893 34 1 0.000002701 -0.000239400 -0.000152445 35 1 -0.000296913 0.000190193 -0.000139370 36 1 0.000255038 0.000263115 -0.000366335 37 35 -0.000407410 -0.001219023 -0.000375778 ------------------------------------------------------------------- Cartesian Forces: Max 0.013224794 RMS 0.001856626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008935554 RMS 0.000984037 Search for a saddle point. Step number 13 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03156 0.00217 0.00221 0.00260 0.00269 Eigenvalues --- 0.00352 0.00419 0.00493 0.00675 0.00721 Eigenvalues --- 0.01550 0.02076 0.02520 0.02661 0.02970 Eigenvalues --- 0.03282 0.03341 0.03611 0.03765 0.03980 Eigenvalues --- 0.03991 0.04051 0.04154 0.04267 0.04529 Eigenvalues --- 0.04574 0.04592 0.04655 0.04716 0.04722 Eigenvalues --- 0.04743 0.04864 0.04917 0.05365 0.05912 Eigenvalues --- 0.06182 0.06318 0.06446 0.06576 0.07120 Eigenvalues --- 0.07371 0.07502 0.07685 0.07825 0.09668 Eigenvalues --- 0.09911 0.10626 0.11071 0.11470 0.11836 Eigenvalues --- 0.11973 0.12129 0.12306 0.12406 0.12494 Eigenvalues --- 0.13265 0.13545 0.13617 0.13918 0.14340 Eigenvalues --- 0.14582 0.15674 0.15798 0.16137 0.16632 Eigenvalues --- 0.17323 0.17797 0.18152 0.20044 0.20337 Eigenvalues --- 0.22704 0.24219 0.24357 0.25613 0.27851 Eigenvalues --- 0.28440 0.29432 0.31176 0.31699 0.31965 Eigenvalues --- 0.32269 0.32421 0.32649 0.32704 0.32737 Eigenvalues --- 0.32938 0.33019 0.33115 0.33227 0.33266 Eigenvalues --- 0.33334 0.33343 0.33385 0.33515 0.33711 Eigenvalues --- 0.33766 0.33884 0.33987 0.34114 0.34269 Eigenvalues --- 0.34478 0.38581 0.44819 0.78446 1.66563 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D44 1 -0.66783 0.42234 0.38099 -0.14810 -0.12273 D62 D61 D54 D38 R14 1 -0.12234 -0.11417 -0.10824 -0.10616 -0.10223 RFO step: Lambda0=3.076056778D-05 Lambda=-1.69353811D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08030249 RMS(Int)= 0.00213067 Iteration 2 RMS(Cart)= 0.00261997 RMS(Int)= 0.00011504 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00011502 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89798 -0.00018 0.00000 -0.00075 -0.00075 2.89723 R2 2.89949 -0.00018 0.00000 -0.00015 -0.00015 2.89934 R3 2.07456 0.00026 0.00000 -0.00036 -0.00036 2.07420 R4 2.08101 -0.00010 0.00000 -0.00005 -0.00005 2.08096 R5 2.89624 0.00006 0.00000 0.00017 0.00017 2.89641 R6 2.07824 0.00001 0.00000 0.00015 0.00015 2.07839 R7 2.07880 -0.00004 0.00000 -0.00003 -0.00003 2.07877 R8 2.07241 -0.00001 0.00000 -0.00002 -0.00002 2.07239 R9 2.07380 0.00001 0.00000 -0.00005 -0.00005 2.07375 R10 2.07339 -0.00000 0.00000 0.00003 0.00003 2.07342 R11 2.08181 -0.00011 0.00000 0.00050 0.00050 2.08231 R12 2.07910 -0.00055 0.00000 -0.00133 -0.00133 2.07777 R13 2.89232 -0.00053 0.00000 -0.00079 -0.00078 2.89154 R14 2.73035 0.00026 0.00000 -0.00515 -0.00515 2.72520 R15 2.07470 0.00019 0.00000 0.00035 0.00035 2.07505 R16 2.36581 -0.00124 0.00000 0.00142 0.00142 2.36722 R17 2.05350 0.00070 0.00000 0.00294 0.00294 2.05644 R18 2.86271 -0.00332 0.00000 -0.00241 -0.00205 2.86066 R19 4.43566 0.00115 0.00000 0.03889 0.03907 4.47473 R20 2.08330 -0.00151 0.00000 -0.00318 -0.00318 2.08012 R21 2.06583 -0.00028 0.00000 -0.00301 -0.00301 2.06282 R22 2.03874 0.00894 0.00000 0.03144 0.03172 2.07046 R23 6.24205 -0.00013 0.00000 -0.07103 -0.07142 6.17063 R24 2.77841 0.00103 0.00000 -0.01320 -0.01320 2.76521 R25 2.61442 0.00005 0.00000 0.00155 0.00155 2.61597 R26 2.93319 0.00009 0.00000 -0.00050 -0.00050 2.93270 R27 2.93406 -0.00047 0.00000 -0.00137 -0.00137 2.93269 R28 2.93542 0.00047 0.00000 -0.00001 -0.00001 2.93541 R29 2.07758 0.00012 0.00000 0.00033 0.00033 2.07791 R30 2.07347 -0.00030 0.00000 -0.00040 -0.00040 2.07308 R31 2.07325 0.00019 0.00000 0.00014 0.00014 2.07339 R32 2.07363 -0.00012 0.00000 -0.00036 -0.00036 2.07327 R33 2.07797 0.00020 0.00000 0.00015 0.00015 2.07811 R34 2.07490 -0.00030 0.00000 -0.00101 -0.00101 2.07389 R35 2.07370 0.00018 0.00000 0.00103 0.00103 2.07474 R36 2.07360 0.00013 0.00000 -0.00024 -0.00024 2.07336 R37 2.07825 0.00018 0.00000 -0.00000 -0.00000 2.07824 A1 1.98372 0.00051 0.00000 0.00270 0.00270 1.98641 A2 1.92407 -0.00024 0.00000 0.00020 0.00020 1.92427 A3 1.90201 -0.00006 0.00000 0.00138 0.00138 1.90338 A4 1.88268 -0.00026 0.00000 -0.00097 -0.00097 1.88171 A5 1.90493 -0.00005 0.00000 0.00016 0.00016 1.90509 A6 1.86252 0.00007 0.00000 -0.00393 -0.00393 1.85859 A7 1.97733 -0.00003 0.00000 -0.00091 -0.00091 1.97642 A8 1.90586 -0.00001 0.00000 0.00013 0.00013 1.90599 A9 1.91014 -0.00007 0.00000 0.00011 0.00011 1.91026 A10 1.90782 0.00003 0.00000 0.00025 0.00025 1.90808 A11 1.90871 0.00008 0.00000 0.00049 0.00049 1.90921 A12 1.84961 0.00001 0.00000 -0.00003 -0.00003 1.84958 A13 1.94783 0.00001 0.00000 0.00013 0.00013 1.94796 A14 1.93949 0.00004 0.00000 0.00007 0.00007 1.93956 A15 1.93842 -0.00002 0.00000 -0.00015 -0.00015 1.93827 A16 1.87915 -0.00002 0.00000 0.00013 0.00013 1.87928 A17 1.88051 -0.00001 0.00000 -0.00025 -0.00025 1.88026 A18 1.87534 -0.00000 0.00000 0.00006 0.00006 1.87540 A19 1.92262 0.00049 0.00000 0.00062 0.00061 1.92324 A20 1.89544 -0.00013 0.00000 0.00038 0.00038 1.89582 A21 1.95158 -0.00062 0.00000 0.00083 0.00083 1.95241 A22 1.85926 -0.00006 0.00000 -0.00120 -0.00120 1.85806 A23 1.90802 0.00019 0.00000 0.00200 0.00199 1.91002 A24 1.92467 0.00015 0.00000 -0.00275 -0.00275 1.92192 A25 2.07465 -0.00077 0.00000 -0.00272 -0.00275 2.07191 A26 1.93211 0.00112 0.00000 0.00207 0.00205 1.93416 A27 1.85363 -0.00192 0.00000 -0.00347 -0.00348 1.85016 A28 1.93722 -0.00083 0.00000 -0.00477 -0.00476 1.93247 A29 1.86388 0.00297 0.00000 0.01452 0.01453 1.87841 A30 1.77382 -0.00050 0.00000 -0.00530 -0.00528 1.76854 A31 1.99996 -0.00018 0.00000 -0.00177 -0.00157 1.99839 A32 2.09742 0.00189 0.00000 0.01047 0.01004 2.10746 A33 1.90909 -0.00038 0.00000 0.01167 0.01135 1.92045 A34 1.98181 -0.00173 0.00000 -0.00548 -0.00540 1.97642 A35 1.62789 -0.00023 0.00000 -0.01300 -0.01317 1.61472 A36 1.76407 0.00026 0.00000 -0.00675 -0.00616 1.75791 A37 1.88112 0.00100 0.00000 0.01051 0.01008 1.89121 A38 1.94916 -0.00023 0.00000 -0.00627 -0.00602 1.94314 A39 1.98491 -0.00287 0.00000 -0.03344 -0.03327 1.95163 A40 1.87805 -0.00018 0.00000 0.01027 0.01027 1.88832 A41 1.89186 0.00013 0.00000 -0.00580 -0.00600 1.88586 A42 1.87536 0.00226 0.00000 0.02657 0.02640 1.90176 A43 1.15108 0.00016 0.00000 0.04312 0.04322 1.19431 A44 2.09074 0.00250 0.00000 -0.00332 -0.00332 2.08742 A45 1.96604 -0.00070 0.00000 -0.00482 -0.00484 1.96120 A46 1.89284 -0.00003 0.00000 -0.00253 -0.00253 1.89031 A47 1.93197 0.00082 0.00000 0.00565 0.00566 1.93762 A48 1.88711 0.00010 0.00000 -0.00106 -0.00106 1.88604 A49 1.89199 0.00044 0.00000 0.00565 0.00565 1.89764 A50 1.89211 -0.00065 0.00000 -0.00308 -0.00308 1.88904 A51 1.96872 0.00000 0.00000 0.00117 0.00117 1.96990 A52 1.93120 -0.00006 0.00000 -0.00131 -0.00131 1.92989 A53 1.91561 -0.00021 0.00000 -0.00288 -0.00288 1.91274 A54 1.87891 0.00013 0.00000 0.00198 0.00198 1.88088 A55 1.88942 0.00004 0.00000 -0.00043 -0.00043 1.88899 A56 1.87710 0.00011 0.00000 0.00160 0.00160 1.87870 A57 1.91411 -0.00040 0.00000 -0.00092 -0.00092 1.91319 A58 1.97071 0.00026 0.00000 0.00099 0.00099 1.97170 A59 1.92188 -0.00022 0.00000 -0.00269 -0.00269 1.91919 A60 1.88834 0.00018 0.00000 0.00167 0.00167 1.89001 A61 1.87934 0.00010 0.00000 -0.00049 -0.00049 1.87885 A62 1.88690 0.00009 0.00000 0.00147 0.00147 1.88837 A63 1.91902 -0.00013 0.00000 -0.00291 -0.00291 1.91610 A64 1.91537 0.00047 0.00000 0.00662 0.00662 1.92199 A65 1.97743 0.00008 0.00000 -0.00123 -0.00124 1.97619 A66 1.87749 -0.00017 0.00000 -0.00139 -0.00138 1.87611 A67 1.88899 -0.00011 0.00000 -0.00093 -0.00094 1.88805 A68 1.88254 -0.00016 0.00000 -0.00022 -0.00022 1.88232 A69 0.72114 0.00009 0.00000 0.00707 0.00682 0.72795 A70 2.88058 -0.00239 0.00000 0.00243 0.00243 2.88301 A71 2.94840 -0.00313 0.00000 -0.01438 -0.01437 2.93403 D1 -3.13296 0.00008 0.00000 -0.01016 -0.01016 3.14007 D2 -1.00223 0.00008 0.00000 -0.01036 -0.01036 -1.01259 D3 1.01523 0.00006 0.00000 -0.01026 -0.01025 1.00497 D4 -1.01694 -0.00008 0.00000 -0.00939 -0.00939 -1.02633 D5 1.11379 -0.00007 0.00000 -0.00958 -0.00958 1.10420 D6 3.13124 -0.00010 0.00000 -0.00948 -0.00948 3.12177 D7 1.02168 -0.00016 0.00000 -0.01321 -0.01321 1.00847 D8 -3.13077 -0.00016 0.00000 -0.01341 -0.01341 3.13900 D9 -1.11331 -0.00019 0.00000 -0.01331 -0.01331 -1.12662 D10 -1.13951 0.00012 0.00000 0.03077 0.03077 -1.10875 D11 0.89055 0.00025 0.00000 0.02989 0.02988 0.92044 D12 3.01827 -0.00004 0.00000 0.02723 0.02723 3.04549 D13 3.00468 0.00028 0.00000 0.02943 0.02943 3.03411 D14 -1.24844 0.00041 0.00000 0.02854 0.02854 -1.21989 D15 0.87928 0.00011 0.00000 0.02589 0.02589 0.90516 D16 0.98741 0.00036 0.00000 0.03450 0.03450 1.02191 D17 3.01747 0.00049 0.00000 0.03362 0.03362 3.05109 D18 -1.13800 0.00020 0.00000 0.03096 0.03096 -1.10704 D19 -3.13202 -0.00004 0.00000 -0.00654 -0.00654 -3.13856 D20 -1.03424 -0.00002 0.00000 -0.00625 -0.00625 -1.04049 D21 1.05240 -0.00002 0.00000 -0.00622 -0.00622 1.04618 D22 1.02153 -0.00002 0.00000 -0.00628 -0.00628 1.01526 D23 3.11931 -0.00001 0.00000 -0.00598 -0.00598 3.11333 D24 -1.07723 0.00000 0.00000 -0.00595 -0.00595 -1.08318 D25 -0.99623 -0.00009 0.00000 -0.00666 -0.00666 -1.00289 D26 1.10155 -0.00008 0.00000 -0.00637 -0.00637 1.09519 D27 -3.09499 -0.00007 0.00000 -0.00633 -0.00633 -3.10133 D28 2.99423 -0.00011 0.00000 0.04991 0.04991 3.04414 D29 0.72147 0.00070 0.00000 0.05749 0.05749 0.77897 D30 -1.19019 0.00175 0.00000 0.06445 0.06445 -1.12574 D31 0.86044 -0.00045 0.00000 0.04719 0.04719 0.90763 D32 -1.41231 0.00035 0.00000 0.05477 0.05477 -1.35754 D33 2.95922 0.00140 0.00000 0.06173 0.06172 3.02094 D34 -1.17813 -0.00058 0.00000 0.04905 0.04906 -1.12907 D35 2.83231 0.00022 0.00000 0.05664 0.05664 2.88895 D36 0.92065 0.00127 0.00000 0.06360 0.06359 0.98424 D37 -2.92732 -0.00073 0.00000 -0.02177 -0.02171 -2.94903 D38 0.89947 0.00001 0.00000 -0.02407 -0.02386 0.87560 D39 -1.12700 -0.00130 0.00000 -0.03168 -0.03195 -1.15895 D40 -0.65688 -0.00066 0.00000 -0.02628 -0.02621 -0.68309 D41 -3.11327 0.00008 0.00000 -0.02858 -0.02837 3.14154 D42 1.14345 -0.00123 0.00000 -0.03619 -0.03646 1.10699 D43 1.26233 -0.00009 0.00000 -0.02714 -0.02708 1.23525 D44 -1.19407 0.00066 0.00000 -0.02944 -0.02924 -1.22331 D45 3.06265 -0.00066 0.00000 -0.03705 -0.03732 3.02533 D46 -1.54553 0.00066 0.00000 -0.01239 -0.01240 -1.55793 D47 0.74571 0.00127 0.00000 -0.00483 -0.00480 0.74091 D48 2.77562 0.00053 0.00000 -0.01147 -0.01149 2.76412 D49 1.31748 -0.00117 0.00000 -0.07757 -0.07758 1.23990 D50 -2.90645 -0.00091 0.00000 -0.06212 -0.06224 -2.96869 D51 -0.78034 -0.00023 0.00000 -0.05661 -0.05641 -0.83675 D52 -1.14550 -0.00098 0.00000 -0.08112 -0.08101 -1.22651 D53 0.91376 -0.00071 0.00000 -0.06567 -0.06566 0.84809 D54 3.03987 -0.00004 0.00000 -0.06016 -0.05984 2.98003 D55 -2.86557 -0.00039 0.00000 -0.06192 -0.06204 -2.92761 D56 -0.80632 -0.00012 0.00000 -0.04646 -0.04669 -0.85301 D57 1.31980 0.00056 0.00000 -0.04096 -0.04087 1.27893 D58 1.77497 -0.00060 0.00000 0.00320 0.00333 1.77830 D59 -2.45724 -0.00099 0.00000 -0.00138 -0.00129 -2.45853 D60 -0.45414 -0.00279 0.00000 -0.01120 -0.01081 -0.46494 D61 -0.83267 -0.00033 0.00000 0.00910 0.00882 -0.82385 D62 -2.92442 0.00014 0.00000 0.02111 0.02076 -2.90366 D63 1.33388 -0.00090 0.00000 -0.00186 -0.00226 1.33162 D64 0.72345 0.00004 0.00000 -0.00992 -0.00989 0.71355 D65 0.85618 0.00077 0.00000 0.07596 0.07595 0.93213 D66 2.94426 0.00044 0.00000 0.06995 0.06996 3.01422 D67 -1.26528 0.00011 0.00000 0.06797 0.06797 -1.19730 D68 3.02859 -0.00039 0.00000 0.00992 0.00993 3.03851 D69 -1.14866 -0.00026 0.00000 0.01233 0.01234 -1.13632 D70 0.92023 -0.00030 0.00000 0.01171 0.01172 0.93195 D71 0.93719 0.00002 0.00000 0.01674 0.01674 0.95393 D72 3.04313 0.00014 0.00000 0.01916 0.01916 3.06229 D73 -1.17116 0.00011 0.00000 0.01853 0.01853 -1.15263 D74 -1.11060 0.00050 0.00000 0.01792 0.01791 -1.09268 D75 0.99534 0.00062 0.00000 0.02033 0.02033 1.01567 D76 3.06424 0.00059 0.00000 0.01971 0.01970 3.08394 D77 0.94963 0.00050 0.00000 0.02363 0.02364 0.97327 D78 3.05688 0.00062 0.00000 0.02577 0.02578 3.08265 D79 -1.11540 0.00076 0.00000 0.02641 0.02641 -1.08899 D80 3.08647 -0.00031 0.00000 0.01564 0.01563 3.10210 D81 -1.08947 -0.00019 0.00000 0.01777 0.01777 -1.07170 D82 1.02143 -0.00006 0.00000 0.01841 0.01841 1.03984 D83 -1.14901 -0.00009 0.00000 0.02008 0.02008 -1.12893 D84 0.95824 0.00003 0.00000 0.02222 0.02222 0.98046 D85 3.06914 0.00016 0.00000 0.02286 0.02285 3.09200 D86 -1.04903 0.00009 0.00000 0.02582 0.02584 -1.02320 D87 1.01279 0.00009 0.00000 0.02637 0.02638 1.03916 D88 3.11802 0.00028 0.00000 0.02998 0.02999 -3.13518 D89 3.06964 0.00014 0.00000 0.02431 0.02430 3.09394 D90 -1.15173 0.00014 0.00000 0.02486 0.02484 -1.12689 D91 0.95351 0.00032 0.00000 0.02846 0.02845 0.98196 D92 1.02506 0.00014 0.00000 0.02417 0.02417 1.04923 D93 3.08688 0.00014 0.00000 0.02472 0.02471 3.11159 D94 -1.09107 0.00032 0.00000 0.02832 0.02832 -1.06275 Item Value Threshold Converged? Maximum Force 0.008936 0.000450 NO RMS Force 0.000984 0.000300 NO Maximum Displacement 0.329495 0.001800 NO RMS Displacement 0.080489 0.001200 NO Predicted change in Energy=-9.339781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223031 -0.133065 -0.244211 2 6 0 0.656326 -0.093421 1.225898 3 6 0 2.173032 -0.211271 1.412780 4 1 0 2.452760 -0.183040 2.472791 5 1 0 2.551356 -1.152097 0.993302 6 1 0 2.697451 0.609013 0.906837 7 1 0 0.305243 0.844075 1.681400 8 1 0 0.156408 -0.903579 1.777085 9 6 0 -1.293511 -0.018172 -0.446356 10 1 0 -1.804284 -0.882813 0.007201 11 1 0 -1.652707 0.872156 0.089572 12 6 0 -1.665621 0.073454 -1.927727 13 6 0 -3.060531 0.063618 -2.293545 14 1 0 -3.246859 -0.058481 -3.358719 15 6 0 -4.044427 0.994782 -1.617922 16 1 0 -3.843086 2.020799 -1.962018 17 1 0 -5.073721 0.743145 -1.880264 18 1 0 -3.940144 0.975798 -0.527422 19 1 0 -1.104079 -0.663180 -2.517471 20 1 0 0.699036 0.683154 -0.802762 21 1 0 0.578026 -1.071277 -0.698486 22 1 0 -1.172433 1.147884 -2.341943 23 8 0 -0.191308 2.151487 -2.755929 24 6 0 -0.541522 3.490766 -2.756087 25 6 0 -1.110989 3.952467 -1.388249 26 1 0 -1.295166 5.035685 -1.345765 27 1 0 -2.058552 3.443123 -1.173412 28 1 0 -0.405245 3.692688 -0.589329 29 6 0 0.731053 4.327354 -3.054590 30 1 0 1.178362 3.993254 -3.999037 31 1 0 0.527729 5.405355 -3.131343 32 1 0 1.474430 4.174420 -2.261869 33 6 0 -1.591350 3.791963 -3.860645 34 1 0 -1.186390 3.516541 -4.843265 35 1 0 -2.494950 3.191720 -3.696302 36 1 0 -1.891168 4.849430 -3.897276 37 35 0 -4.019398 -2.039331 -1.778530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533146 0.000000 3 C 2.560125 1.532714 0.000000 4 H 3.515151 2.188595 1.096662 0.000000 5 H 2.826829 2.183125 1.097381 1.771351 0.000000 6 H 2.828135 2.182065 1.097205 1.771844 1.769273 7 H 2.160912 1.099837 2.162070 2.508603 3.082727 8 H 2.164202 1.100037 2.163050 2.505278 2.532164 9 C 1.534263 2.569817 3.938350 4.752173 4.259273 10 H 2.176083 2.857090 4.271495 4.969028 4.473981 11 H 2.154130 2.748674 4.190582 4.862924 4.752734 12 C 2.538480 3.919774 5.096598 6.032529 5.274208 13 C 3.875594 5.121148 6.418924 7.292130 6.616237 14 H 4.663246 6.021195 7.222588 8.155224 7.331806 15 C 4.622804 5.600765 7.021148 7.767537 7.411608 16 H 4.911548 5.905713 7.250178 8.010125 7.725935 17 H 5.612485 6.571264 8.016887 8.743844 8.366069 18 H 4.317617 5.034372 6.522610 7.156354 6.998580 19 H 2.685136 4.175699 5.137174 6.146898 5.091834 20 H 1.097622 2.172638 2.807364 3.815113 3.166241 21 H 1.101195 2.159997 2.782284 3.789537 2.600521 22 H 2.826416 4.196985 5.209356 6.172118 5.502761 23 O 3.420465 4.648983 5.343301 6.307188 5.700229 24 C 4.475066 5.489758 6.201076 7.057177 6.721607 25 C 4.447472 5.130924 5.997272 6.686580 6.718715 26 H 5.498575 6.060487 6.867934 7.474183 7.652164 27 H 4.342598 5.063042 6.160300 6.840745 6.860172 28 H 3.892329 4.330890 5.088895 5.706666 5.892212 29 C 5.296382 6.153976 6.529612 7.338929 7.051477 30 H 5.660202 6.653825 6.924967 7.807054 7.299534 31 H 6.253197 7.017024 7.409627 8.145073 8.006743 32 H 4.918473 5.572099 5.764146 6.508579 6.334643 33 C 5.637058 6.783891 7.616132 8.501052 8.072580 34 H 6.037995 7.298093 8.020000 8.969670 8.356580 35 H 5.509859 6.704531 7.711882 8.598054 8.144098 36 H 6.529929 7.560980 8.386007 9.207237 8.925923 37 Br 4.897570 5.888595 7.202254 7.962938 7.186449 6 7 8 9 10 6 H 0.000000 7 H 2.525443 0.000000 8 H 3.082559 1.756589 0.000000 9 C 4.260549 2.797648 2.798196 0.000000 10 H 4.827060 3.199249 2.641445 1.101911 0.000000 11 H 4.434078 2.523544 3.045297 1.099511 1.763427 12 C 5.230485 4.183773 4.242642 1.530137 2.162780 13 C 6.610163 5.266662 5.277707 2.557568 2.786991 14 H 7.346792 6.231761 6.218754 3.507000 3.753660 15 C 7.209448 5.461489 5.725108 3.156925 3.344343 16 H 7.280254 5.645158 6.207159 3.599300 4.057770 17 H 8.256939 6.452045 6.591065 4.114083 4.110411 18 H 6.800684 4.787438 5.062070 2.828288 2.881346 19 H 5.272191 4.678517 4.482168 2.177484 2.629162 20 H 2.630949 2.520323 3.076976 2.142225 3.061846 21 H 3.145219 3.067058 2.516811 2.162233 2.491769 22 H 5.081433 4.296872 4.789646 2.228810 3.168823 23 O 4.913249 4.652502 5.477459 3.355055 4.409484 24 C 5.675603 5.235769 6.351931 4.267668 5.325272 25 C 5.563302 4.592446 5.933534 4.084905 5.080145 26 H 6.372648 5.412451 6.865430 5.133265 6.092482 27 H 5.914321 4.526868 5.701342 3.618627 4.491350 28 H 4.623234 3.711549 5.200101 3.818369 4.821656 29 C 5.778036 5.894417 7.144086 5.457595 6.553498 30 H 6.150474 6.553398 7.641136 5.901122 6.980125 31 H 6.634719 6.634551 8.002075 6.319867 7.404715 32 H 4.924288 5.292217 6.620908 5.341855 6.440051 33 C 7.159181 6.557543 7.542332 5.124764 6.071170 34 H 7.523404 7.206822 8.072769 5.642559 6.577471 35 H 7.404073 6.501707 7.332062 4.723241 5.549303 36 H 7.881375 7.210320 8.335950 5.996631 6.936216 37 Br 7.703311 6.244011 5.600865 3.645577 3.071335 11 12 13 14 15 11 H 0.000000 12 C 2.169697 0.000000 13 C 2.883565 1.442114 0.000000 14 H 3.911281 2.136694 1.088220 0.000000 15 C 2.941240 2.569736 1.513797 2.185372 0.000000 16 H 3.213434 2.921419 2.133743 2.574814 1.100750 17 H 3.949712 3.473598 2.164599 2.483114 1.091600 18 H 2.371453 2.819315 2.173702 3.092995 1.095639 19 H 3.074886 1.098069 2.099067 2.380098 3.493375 20 H 2.522435 2.688658 4.091527 4.759520 4.823073 21 H 3.061722 2.802747 4.131742 4.767845 5.145972 22 H 2.493783 1.252681 2.177817 2.606222 2.965804 23 O 3.445178 2.679130 3.578468 3.818862 4.180855 24 C 4.023634 3.691586 4.278398 4.503240 4.449235 25 C 3.459152 3.955427 4.443357 4.953020 4.172015 26 H 4.418485 5.009956 5.360620 5.814776 4.895039 27 H 2.893045 3.475350 3.698609 4.295215 3.183655 28 H 3.157922 4.059398 4.808850 5.460363 4.645465 29 C 5.244661 5.010942 5.756278 5.928898 5.997938 30 H 5.871366 5.267201 6.026521 6.033999 6.475961 31 H 5.973148 5.889707 6.489351 6.644752 6.530560 32 H 5.119884 5.175857 6.120912 6.435146 6.401761 33 C 4.912561 4.191540 4.302889 4.221204 4.344147 34 H 5.616325 4.537056 4.683604 4.385224 4.993043 35 H 4.519136 3.679569 3.474568 3.353078 3.398099 36 H 5.636535 5.171068 5.181057 5.120111 4.968932 37 Br 4.191395 3.166447 2.367924 2.649072 3.038464 16 17 18 19 20 16 H 0.000000 17 H 1.775822 0.000000 18 H 1.777501 1.780254 0.000000 19 H 3.874846 4.259323 3.832729 0.000000 20 H 4.874837 5.872761 4.656549 2.829146 0.000000 21 H 5.541090 6.052352 4.963229 2.510921 1.761688 22 H 2.835262 3.949304 3.313959 1.820834 2.467275 23 O 3.739366 5.156372 4.516886 2.968562 2.600687 24 C 3.700226 5.371900 4.779398 4.198652 3.638289 25 C 3.394836 5.122995 4.195915 4.751778 3.782511 26 H 3.995148 5.743611 4.914090 5.821209 4.818321 27 H 2.414429 4.108620 3.169445 4.424843 3.919069 28 H 4.061802 5.671065 4.458793 4.814529 3.212831 29 C 5.238002 6.922499 6.280094 5.344309 4.283917 30 H 5.766712 7.358053 6.881588 5.393232 4.626304 31 H 5.650361 7.394434 6.809058 6.314013 5.267904 32 H 5.744909 7.402537 6.523581 5.487843 3.862534 33 C 3.436878 5.034294 4.955603 4.678659 4.925567 34 H 4.194862 5.619826 5.715333 4.783948 5.282856 35 H 2.489231 3.992940 4.128037 4.264319 4.986684 36 H 3.944156 5.573020 5.528041 5.736919 5.800261 37 Br 4.068097 2.977267 3.265357 3.307403 5.534227 21 22 23 24 25 21 H 0.000000 22 H 3.269515 0.000000 23 O 3.900148 1.463287 0.000000 24 C 5.128289 2.461435 1.384312 0.000000 25 C 5.344769 2.962937 2.441289 1.551915 0.000000 26 H 6.420499 4.015275 3.394947 2.223457 1.099585 27 H 5.249467 2.723746 2.767541 2.192832 1.097025 28 H 4.865604 3.183749 2.667438 2.180409 1.097193 29 C 5.892356 3.773613 2.382089 1.551912 2.512041 30 H 6.074826 4.045780 2.610253 2.180693 3.472608 31 H 6.918677 4.651856 3.353448 2.224807 2.799046 32 H 5.546625 4.021470 2.666653 2.185337 2.738040 33 C 6.193266 3.077841 2.423154 1.553353 2.523738 34 H 6.429652 3.444901 2.685243 2.184680 3.483224 35 H 6.050059 2.785786 2.696878 2.188449 2.796640 36 H 7.168260 4.078858 3.386900 2.229310 2.776408 37 Br 4.820781 4.310567 5.759561 6.605544 6.671793 26 27 28 29 30 26 H 0.000000 27 H 1.774463 0.000000 28 H 1.779830 1.771118 0.000000 29 C 2.743607 3.478878 2.787739 0.000000 30 H 3.774236 4.331791 3.771507 1.097128 0.000000 31 H 2.578350 3.791135 3.203983 1.099690 1.780519 32 H 3.041658 3.768488 2.561764 1.097454 1.771505 33 C 2.821204 2.749762 3.481122 2.515933 2.780463 34 H 3.814726 3.772781 4.328647 2.744697 2.555783 35 H 3.219428 2.572668 3.777713 3.479734 3.771913 36 H 2.626808 3.070041 3.806380 2.803342 3.188324 37 Br 7.593721 5.853921 6.879851 8.045483 8.266768 31 32 33 34 35 31 H 0.000000 32 H 1.779727 0.000000 33 C 2.761415 3.478701 0.000000 34 H 3.071889 3.765152 1.097903 0.000000 35 H 3.788925 4.333506 1.097176 1.770131 0.000000 36 H 2.597455 3.802295 1.099759 1.779944 1.775654 37 Br 8.827788 8.308217 6.650911 6.948831 5.776304 36 37 36 H 0.000000 37 Br 7.514884 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468480 2.324976 -0.322299 2 6 0 -0.669049 3.561653 0.561408 3 6 0 -1.502446 4.657566 -0.112116 4 1 0 -1.626563 5.529573 0.541235 5 1 0 -1.028017 5.001309 -1.040019 6 1 0 -2.502906 4.288922 -0.371038 7 1 0 -1.155308 3.260115 1.500698 8 1 0 0.311360 3.971377 0.846026 9 6 0 0.366108 1.220126 0.338558 10 1 0 1.389343 1.580464 0.531827 11 1 0 -0.072817 0.987746 1.319511 12 6 0 0.425308 -0.042378 -0.523937 13 6 0 1.271341 -1.131093 -0.101300 14 1 0 1.410826 -1.910316 -0.848012 15 6 0 1.196221 -1.665628 1.312989 16 1 0 0.245385 -2.208035 1.428560 17 1 0 2.012329 -2.360796 1.518656 18 1 0 1.219633 -0.859622 2.054763 19 1 0 0.615142 0.211698 -1.575205 20 1 0 -1.439335 1.893224 -0.597627 21 1 0 0.016002 2.630016 -1.262968 22 1 0 -0.748652 -0.475363 -0.583516 23 8 0 -2.168969 -0.582253 -0.918904 24 6 0 -3.000837 -1.359724 -0.131597 25 6 0 -2.918404 -0.978410 1.370484 26 1 0 -3.649656 -1.518406 1.989162 27 1 0 -1.919131 -1.193795 1.768638 28 1 0 -3.098054 0.097654 1.487286 29 6 0 -4.462945 -1.141522 -0.603886 30 1 0 -4.541348 -1.365516 -1.675039 31 1 0 -5.186258 -1.771271 -0.065784 32 1 0 -4.749936 -0.091863 -0.461561 33 6 0 -2.661250 -2.867962 -0.282610 34 1 0 -2.761951 -3.168119 -1.333874 35 1 0 -1.621391 -3.052353 0.014861 36 1 0 -3.306110 -3.520569 0.323797 37 35 0 3.545308 -0.478962 -0.205523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5073711 0.2639382 0.1878636 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1134.3461584833 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 0.005387 0.001180 -0.016274 Ang= 1.97 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= 20892963. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2634. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2636 2506. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2634. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2636 2506. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -3080.64303839 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0068 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 0.000008101 0.000214616 0.000191168 2 6 -0.000053264 -0.000175441 -0.000010236 3 6 -0.000052216 -0.000002332 0.000047471 4 1 0.000008270 0.000020657 -0.000000025 5 1 -0.000012707 -0.000028614 0.000020947 6 1 0.000005020 -0.000037768 -0.000034102 7 1 0.000047082 0.000012747 0.000019951 8 1 -0.000032389 -0.000004442 0.000004567 9 6 -0.000411663 -0.000043262 0.000227250 10 1 0.000140661 0.000034516 -0.000040515 11 1 -0.000004870 0.000009636 -0.000085278 12 6 0.000013719 0.000331808 -0.000412382 13 6 -0.001658438 0.002988584 0.001135653 14 1 -0.000224334 -0.000392953 0.000238774 15 6 0.002266906 -0.002279175 0.000151600 16 1 0.000385280 -0.000313208 0.000465592 17 1 -0.000271964 0.000520222 0.000072822 18 1 -0.000779086 0.000091870 -0.001726932 19 1 -0.000353435 -0.000423878 0.000190869 20 1 0.000142607 0.000544363 0.000063846 21 1 0.000076446 0.000077202 -0.000141683 22 1 0.000189661 -0.000251542 -0.000229825 23 8 0.000165364 -0.000700191 0.000167446 24 6 0.000305446 0.000291763 -0.000737326 25 6 0.000008515 -0.000144540 0.000076161 26 1 -0.000116005 -0.000064485 -0.000061747 27 1 -0.000108571 -0.000317276 0.000092554 28 1 0.000149631 0.000189035 -0.000155009 29 6 -0.000095947 0.000090309 0.000035590 30 1 -0.000165248 0.000124749 -0.000121078 31 1 0.000029756 0.000015180 0.000139965 32 1 0.000096876 -0.000142783 0.000026960 33 6 0.000153451 0.000221279 -0.000009608 34 1 -0.000138116 0.000034223 0.000184762 35 1 -0.000290695 -0.000082285 0.000372622 36 1 0.000222647 0.000048578 -0.000122185 37 35 0.000353512 -0.000457163 -0.000038640 ------------------------------------------------------------------- Cartesian Forces: Max 0.002988584 RMS 0.000536216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002615689 RMS 0.000330190 Search for a saddle point. Step number 14 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03164 -0.00129 0.00212 0.00230 0.00261 Eigenvalues --- 0.00269 0.00364 0.00490 0.00664 0.00677 Eigenvalues --- 0.01529 0.02093 0.02516 0.02686 0.02947 Eigenvalues --- 0.03282 0.03342 0.03613 0.03875 0.03980 Eigenvalues --- 0.03994 0.04051 0.04154 0.04267 0.04531 Eigenvalues --- 0.04574 0.04592 0.04640 0.04716 0.04722 Eigenvalues --- 0.04736 0.04864 0.04911 0.05363 0.05906 Eigenvalues --- 0.06194 0.06288 0.06454 0.06614 0.07121 Eigenvalues --- 0.07377 0.07500 0.07693 0.07862 0.09672 Eigenvalues --- 0.09916 0.10631 0.11073 0.11470 0.11838 Eigenvalues --- 0.11974 0.12200 0.12311 0.12427 0.12494 Eigenvalues --- 0.13265 0.13545 0.13615 0.13916 0.14341 Eigenvalues --- 0.14582 0.15656 0.15824 0.16136 0.16638 Eigenvalues --- 0.17318 0.17777 0.18157 0.20046 0.20323 Eigenvalues --- 0.22704 0.24220 0.24359 0.25613 0.27851 Eigenvalues --- 0.28440 0.29432 0.31176 0.31914 0.32083 Eigenvalues --- 0.32271 0.32423 0.32650 0.32704 0.32738 Eigenvalues --- 0.32937 0.33019 0.33114 0.33226 0.33266 Eigenvalues --- 0.33334 0.33343 0.33384 0.33515 0.33710 Eigenvalues --- 0.33772 0.33883 0.33987 0.34113 0.34269 Eigenvalues --- 0.34478 0.38581 0.44817 0.78434 1.66594 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D44 1 -0.66683 0.42387 0.38014 -0.14718 -0.12489 D62 D61 D54 D38 D53 1 -0.12061 -0.11154 -0.11092 -0.10687 -0.10410 RFO step: Lambda0=9.373759541D-07 Lambda=-2.81719155D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.27601060 RMS(Int)= 0.02702288 Iteration 2 RMS(Cart)= 0.11318979 RMS(Int)= 0.00357197 Iteration 3 RMS(Cart)= 0.00623568 RMS(Int)= 0.00103280 Iteration 4 RMS(Cart)= 0.00001657 RMS(Int)= 0.00103278 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89723 0.00001 0.00000 0.00050 0.00050 2.89772 R2 2.89934 0.00010 0.00000 -0.00001 -0.00001 2.89933 R3 2.07420 0.00043 0.00000 0.00532 0.00532 2.07953 R4 2.08096 0.00002 0.00000 0.00065 0.00065 2.08161 R5 2.89641 -0.00004 0.00000 -0.00075 -0.00075 2.89566 R6 2.07839 0.00000 0.00000 0.00042 0.00042 2.07881 R7 2.07877 0.00002 0.00000 0.00017 0.00017 2.07894 R8 2.07239 0.00001 0.00000 0.00008 0.00008 2.07247 R9 2.07375 0.00001 0.00000 0.00004 0.00004 2.07379 R10 2.07342 -0.00001 0.00000 -0.00008 -0.00008 2.07334 R11 2.08231 -0.00011 0.00000 0.00024 0.00024 2.08255 R12 2.07777 -0.00004 0.00000 0.00097 0.00097 2.07874 R13 2.89154 0.00016 0.00000 -0.00104 -0.00104 2.89050 R14 2.72520 -0.00015 0.00000 0.00257 0.00257 2.72777 R15 2.07505 0.00001 0.00000 -0.00020 -0.00020 2.07485 R16 2.36722 -0.00032 0.00000 0.00171 0.00172 2.36895 R17 2.05644 -0.00014 0.00000 -0.00243 -0.00243 2.05401 R18 2.86066 -0.00262 0.00000 -0.01325 -0.01588 2.84478 R19 4.47473 0.00041 0.00000 -0.02803 -0.02709 4.44764 R20 2.08012 -0.00037 0.00000 -0.00115 -0.00115 2.07897 R21 2.06282 0.00012 0.00000 0.00404 0.00404 2.06687 R22 2.07046 -0.00162 0.00000 -0.03495 -0.03413 2.03633 R23 6.17063 -0.00024 0.00000 -0.13330 -0.13303 6.03760 R24 2.76521 -0.00010 0.00000 0.00937 0.00936 2.77457 R25 2.61597 0.00029 0.00000 0.00590 0.00590 2.62187 R26 2.93270 -0.00010 0.00000 0.00414 0.00414 2.93683 R27 2.93269 -0.00007 0.00000 -0.00201 -0.00201 2.93068 R28 2.93541 -0.00024 0.00000 -0.00573 -0.00573 2.92968 R29 2.07791 -0.00005 0.00000 0.00060 0.00060 2.07851 R30 2.07308 0.00026 0.00000 0.00457 0.00457 2.07765 R31 2.07339 -0.00006 0.00000 0.00092 0.00092 2.07431 R32 2.07327 -0.00001 0.00000 0.00056 0.00056 2.07383 R33 2.07811 0.00001 0.00000 -0.00041 -0.00041 2.07770 R34 2.07389 0.00011 0.00000 -0.00139 -0.00139 2.07250 R35 2.07474 -0.00023 0.00000 -0.00411 -0.00411 2.07062 R36 2.07336 0.00034 0.00000 0.00171 0.00171 2.07507 R37 2.07824 -0.00001 0.00000 -0.00126 -0.00126 2.07699 A1 1.98641 -0.00027 0.00000 -0.01114 -0.01114 1.97528 A2 1.92427 0.00005 0.00000 0.01011 0.01013 1.93440 A3 1.90338 0.00002 0.00000 -0.00035 -0.00038 1.90300 A4 1.88171 0.00013 0.00000 0.00856 0.00859 1.89030 A5 1.90509 0.00008 0.00000 0.00067 0.00064 1.90573 A6 1.85859 0.00000 0.00000 -0.00773 -0.00773 1.85086 A7 1.97642 0.00006 0.00000 0.00417 0.00416 1.98058 A8 1.90599 -0.00001 0.00000 0.00132 0.00132 1.90731 A9 1.91026 -0.00001 0.00000 -0.00334 -0.00333 1.90692 A10 1.90808 -0.00000 0.00000 -0.00085 -0.00085 1.90722 A11 1.90921 -0.00004 0.00000 -0.00147 -0.00147 1.90773 A12 1.84958 0.00001 0.00000 -0.00010 -0.00010 1.84949 A13 1.94796 0.00000 0.00000 -0.00034 -0.00034 1.94762 A14 1.93956 -0.00003 0.00000 -0.00107 -0.00107 1.93849 A15 1.93827 0.00002 0.00000 0.00154 0.00154 1.93982 A16 1.87928 0.00000 0.00000 -0.00008 -0.00008 1.87920 A17 1.88026 0.00000 0.00000 0.00026 0.00026 1.88052 A18 1.87540 0.00000 0.00000 -0.00033 -0.00033 1.87507 A19 1.92324 0.00004 0.00000 -0.00253 -0.00256 1.92067 A20 1.89582 -0.00042 0.00000 -0.00723 -0.00723 1.88859 A21 1.95241 0.00059 0.00000 0.02228 0.02227 1.97468 A22 1.85806 0.00013 0.00000 -0.00380 -0.00385 1.85421 A23 1.91002 -0.00036 0.00000 -0.00467 -0.00472 1.90530 A24 1.92192 -0.00000 0.00000 -0.00542 -0.00541 1.91651 A25 2.07191 -0.00049 0.00000 -0.02484 -0.02498 2.04693 A26 1.93416 0.00038 0.00000 0.01101 0.01124 1.94540 A27 1.85016 0.00009 0.00000 0.04074 0.04078 1.89094 A28 1.93247 -0.00010 0.00000 -0.00446 -0.00483 1.92764 A29 1.87841 0.00036 0.00000 0.00115 0.00141 1.87982 A30 1.76854 -0.00017 0.00000 -0.02115 -0.02140 1.74715 A31 1.99839 -0.00001 0.00000 -0.00583 -0.00685 1.99154 A32 2.10746 0.00006 0.00000 -0.00546 -0.00547 2.10199 A33 1.92045 -0.00051 0.00000 -0.01567 -0.01250 1.90794 A34 1.97642 0.00005 0.00000 0.00725 0.00883 1.98524 A35 1.61472 -0.00019 0.00000 -0.00401 -0.00384 1.61088 A36 1.75791 0.00054 0.00000 0.02683 0.02258 1.78048 A37 1.89121 -0.00024 0.00000 -0.01186 -0.00860 1.88261 A38 1.94314 0.00035 0.00000 -0.00617 -0.00773 1.93540 A39 1.95163 0.00054 0.00000 0.05893 0.05534 2.00697 A40 1.88832 0.00002 0.00000 -0.00289 -0.00350 1.88483 A41 1.88586 -0.00028 0.00000 -0.00616 -0.00587 1.87999 A42 1.90176 -0.00041 0.00000 -0.03338 -0.03165 1.87011 A43 1.19431 0.00002 0.00000 0.07258 0.06835 1.26265 A44 2.08742 -0.00101 0.00000 -0.03136 -0.03136 2.05607 A45 1.96120 -0.00045 0.00000 -0.03066 -0.03054 1.93066 A46 1.89031 0.00015 0.00000 0.01265 0.01255 1.90286 A47 1.93762 0.00036 0.00000 0.02865 0.02852 1.96615 A48 1.88604 0.00016 0.00000 0.00554 0.00554 1.89159 A49 1.89764 -0.00016 0.00000 -0.00794 -0.00784 1.88980 A50 1.88904 -0.00004 0.00000 -0.00809 -0.00824 1.88080 A51 1.96990 0.00004 0.00000 0.00880 0.00882 1.97872 A52 1.92989 -0.00006 0.00000 -0.00759 -0.00760 1.92230 A53 1.91274 -0.00017 0.00000 -0.00631 -0.00632 1.90641 A54 1.88088 0.00006 0.00000 0.00261 0.00262 1.88350 A55 1.88899 0.00004 0.00000 -0.00210 -0.00208 1.88690 A56 1.87870 0.00010 0.00000 0.00472 0.00468 1.88339 A57 1.91319 -0.00004 0.00000 0.00267 0.00267 1.91586 A58 1.97170 0.00001 0.00000 -0.00373 -0.00373 1.96797 A59 1.91919 -0.00005 0.00000 0.00282 0.00281 1.92200 A60 1.89001 -0.00000 0.00000 -0.00249 -0.00249 1.88752 A61 1.87885 0.00007 0.00000 0.00155 0.00154 1.88038 A62 1.88837 0.00001 0.00000 -0.00069 -0.00068 1.88768 A63 1.91610 0.00013 0.00000 0.00450 0.00447 1.92057 A64 1.92199 -0.00029 0.00000 0.00408 0.00405 1.92604 A65 1.97619 -0.00007 0.00000 -0.01255 -0.01256 1.96363 A66 1.87611 0.00015 0.00000 0.00859 0.00853 1.88464 A67 1.88805 -0.00006 0.00000 -0.00255 -0.00256 1.88549 A68 1.88232 0.00015 0.00000 -0.00120 -0.00120 1.88112 A69 0.72795 -0.00059 0.00000 0.02939 0.02739 0.75534 A70 2.88301 0.00063 0.00000 0.09137 0.09148 2.97449 A71 2.93403 -0.00055 0.00000 -0.05467 -0.05457 2.87946 D1 3.14007 -0.00009 0.00000 -0.03309 -0.03308 3.10699 D2 -1.01259 -0.00006 0.00000 -0.03038 -0.03037 -1.04296 D3 1.00497 -0.00007 0.00000 -0.03162 -0.03161 0.97337 D4 -1.02633 -0.00007 0.00000 -0.02228 -0.02229 -1.04861 D5 1.10420 -0.00005 0.00000 -0.01958 -0.01958 1.08462 D6 3.12177 -0.00005 0.00000 -0.02081 -0.02081 3.10095 D7 1.00847 -0.00003 0.00000 -0.02607 -0.02608 0.98239 D8 3.13900 -0.00000 0.00000 -0.02336 -0.02337 3.11563 D9 -1.12662 -0.00000 0.00000 -0.02460 -0.02460 -1.15122 D10 -1.10875 0.00021 0.00000 0.11272 0.11272 -0.99603 D11 0.92044 0.00015 0.00000 0.10258 0.10258 1.02302 D12 3.04549 0.00024 0.00000 0.10521 0.10519 -3.13251 D13 3.03411 0.00023 0.00000 0.10094 0.10095 3.13506 D14 -1.21989 0.00017 0.00000 0.09080 0.09081 -1.12908 D15 0.90516 0.00026 0.00000 0.09343 0.09342 0.99858 D16 1.02191 0.00011 0.00000 0.10512 0.10513 1.12704 D17 3.05109 0.00005 0.00000 0.09497 0.09499 -3.13710 D18 -1.10704 0.00015 0.00000 0.09761 0.09759 -1.00944 D19 -3.13856 -0.00000 0.00000 -0.00602 -0.00602 3.13860 D20 -1.04049 -0.00001 0.00000 -0.00707 -0.00707 -1.04757 D21 1.04618 -0.00002 0.00000 -0.00718 -0.00718 1.03900 D22 1.01526 -0.00002 0.00000 -0.00994 -0.00994 1.00532 D23 3.11333 -0.00004 0.00000 -0.01099 -0.01099 3.10234 D24 -1.08318 -0.00004 0.00000 -0.01109 -0.01109 -1.09428 D25 -1.00289 -0.00001 0.00000 -0.00853 -0.00853 -1.01141 D26 1.09519 -0.00002 0.00000 -0.00958 -0.00958 1.08560 D27 -3.10133 -0.00003 0.00000 -0.00968 -0.00968 -3.11101 D28 3.04414 0.00019 0.00000 0.08842 0.08843 3.13257 D29 0.77897 0.00043 0.00000 0.10733 0.10756 0.88653 D30 -1.12574 0.00041 0.00000 0.10651 0.10628 -1.01946 D31 0.90763 -0.00000 0.00000 0.07990 0.07991 0.98754 D32 -1.35754 0.00023 0.00000 0.09881 0.09905 -1.25849 D33 3.02094 0.00022 0.00000 0.09799 0.09776 3.11870 D34 -1.12907 0.00005 0.00000 0.09039 0.09039 -1.03868 D35 2.88895 0.00029 0.00000 0.10930 0.10952 2.99847 D36 0.98424 0.00027 0.00000 0.10848 0.10824 1.09248 D37 -2.94903 0.00008 0.00000 -0.06158 -0.06181 -3.01084 D38 0.87560 -0.00008 0.00000 -0.05837 -0.06007 0.81553 D39 -1.15895 -0.00043 0.00000 -0.07775 -0.07630 -1.23525 D40 -0.68309 0.00007 0.00000 -0.07343 -0.07330 -0.75639 D41 3.14154 -0.00010 0.00000 -0.07021 -0.07156 3.06999 D42 1.10699 -0.00044 0.00000 -0.08959 -0.08779 1.01920 D43 1.23525 0.00001 0.00000 -0.09969 -0.09979 1.13546 D44 -1.22331 -0.00016 0.00000 -0.09647 -0.09805 -1.32135 D45 3.02533 -0.00050 0.00000 -0.11585 -0.11428 2.91105 D46 -1.55793 0.00081 0.00000 0.06998 0.06905 -1.48888 D47 0.74091 0.00068 0.00000 0.09301 0.09284 0.83375 D48 2.76412 0.00043 0.00000 0.05321 0.05431 2.81844 D49 1.23990 -0.00014 0.00000 -0.15976 -0.15930 1.08059 D50 -2.96869 -0.00006 0.00000 -0.17443 -0.17336 3.14114 D51 -0.83675 0.00004 0.00000 -0.17998 -0.18048 -1.01723 D52 -1.22651 -0.00028 0.00000 -0.15198 -0.15198 -1.37849 D53 0.84809 -0.00021 0.00000 -0.16665 -0.16604 0.68205 D54 2.98003 -0.00010 0.00000 -0.17220 -0.17316 2.80687 D55 -2.92761 -0.00033 0.00000 -0.16158 -0.16050 -3.08811 D56 -0.85301 -0.00026 0.00000 -0.17625 -0.17456 -1.02757 D57 1.27893 -0.00015 0.00000 -0.18179 -0.18168 1.09725 D58 1.77830 0.00030 0.00000 0.05512 0.05750 1.83580 D59 -2.45853 0.00009 0.00000 0.04330 0.04558 -2.41295 D60 -0.46494 0.00017 0.00000 0.05341 0.05686 -0.40808 D61 -0.82385 0.00003 0.00000 0.07890 0.08569 -0.73816 D62 -2.90366 0.00019 0.00000 0.06229 0.06624 -2.83743 D63 1.33162 0.00055 0.00000 0.08733 0.09005 1.42167 D64 0.71355 -0.00050 0.00000 -0.11081 -0.10818 0.60537 D65 0.93213 0.00042 0.00000 0.27915 0.27906 1.21119 D66 3.01422 0.00044 0.00000 0.27563 0.27540 -2.99357 D67 -1.19730 0.00069 0.00000 0.29041 0.29072 -0.90658 D68 3.03851 0.00009 0.00000 0.06295 0.06287 3.10138 D69 -1.13632 0.00015 0.00000 0.06694 0.06684 -1.06948 D70 0.93195 0.00013 0.00000 0.06420 0.06413 0.99608 D71 0.95393 0.00007 0.00000 0.06223 0.06221 1.01615 D72 3.06229 0.00013 0.00000 0.06622 0.06619 3.12847 D73 -1.15263 0.00012 0.00000 0.06349 0.06348 -1.08915 D74 -1.09268 0.00013 0.00000 0.07308 0.07319 -1.01950 D75 1.01567 0.00019 0.00000 0.07707 0.07716 1.09283 D76 3.08394 0.00017 0.00000 0.07434 0.07445 -3.12479 D77 0.97327 0.00042 0.00000 0.08793 0.08789 1.06116 D78 3.08265 0.00039 0.00000 0.08414 0.08410 -3.11643 D79 -1.08899 0.00038 0.00000 0.08274 0.08270 -1.00630 D80 3.10210 0.00006 0.00000 0.06166 0.06166 -3.11942 D81 -1.07170 0.00003 0.00000 0.05787 0.05788 -1.01383 D82 1.03984 0.00002 0.00000 0.05647 0.05647 1.09631 D83 -1.12893 -0.00008 0.00000 0.05090 0.05094 -1.07798 D84 0.98046 -0.00010 0.00000 0.04712 0.04716 1.02761 D85 3.09200 -0.00011 0.00000 0.04571 0.04575 3.13775 D86 -1.02320 -0.00019 0.00000 0.06318 0.06310 -0.96009 D87 1.03916 -0.00010 0.00000 0.07890 0.07885 1.11801 D88 -3.13518 -0.00016 0.00000 0.07173 0.07166 -3.06351 D89 3.09394 0.00025 0.00000 0.08824 0.08829 -3.10095 D90 -1.12689 0.00034 0.00000 0.10396 0.10404 -1.02285 D91 0.98196 0.00028 0.00000 0.09679 0.09685 1.07881 D92 1.04923 0.00017 0.00000 0.09042 0.09040 1.13963 D93 3.11159 0.00027 0.00000 0.10614 0.10615 -3.06545 D94 -1.06275 0.00020 0.00000 0.09897 0.09896 -0.96379 Item Value Threshold Converged? Maximum Force 0.002616 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 1.660045 0.001800 NO RMS Displacement 0.370535 0.001200 NO Predicted change in Energy=-2.725774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195061 -0.034762 -0.144402 2 6 0 0.465631 -0.202191 1.355632 3 6 0 1.956737 -0.235373 1.707050 4 1 0 2.114553 -0.352884 2.785960 5 1 0 2.462191 -1.069297 1.203688 6 1 0 2.457644 0.689409 1.394577 7 1 0 -0.018987 0.617866 1.905893 8 1 0 -0.012101 -1.127876 1.709415 9 6 0 -1.298752 -0.050904 -0.493982 10 1 0 -1.759863 -0.986505 -0.138297 11 1 0 -1.789916 0.763587 0.058658 12 6 0 -1.567271 0.103472 -1.991882 13 6 0 -2.945089 0.088729 -2.422014 14 1 0 -3.073091 0.072649 -3.501264 15 6 0 -3.977823 0.913505 -1.701306 16 1 0 -3.692614 1.971580 -1.798506 17 1 0 -4.964681 0.786515 -2.155451 18 1 0 -4.081250 0.696960 -0.650786 19 1 0 -0.973690 -0.607293 -2.581791 20 1 0 0.627185 0.906033 -0.517414 21 1 0 0.704203 -0.842537 -0.693639 22 1 0 -1.060029 1.184198 -2.374285 23 8 0 -0.105356 2.184237 -2.868501 24 6 0 -0.484134 3.518207 -2.823536 25 6 0 -0.551369 4.018774 -1.353789 26 1 0 -0.809110 5.084537 -1.267179 27 1 0 -1.300441 3.442874 -0.791645 28 1 0 0.423597 3.863402 -0.874000 29 6 0 0.568031 4.368370 -3.582028 30 1 0 0.617889 4.048338 -4.630568 31 1 0 0.339908 5.443744 -3.562700 32 1 0 1.561096 4.221687 -3.140327 33 6 0 -1.862717 3.770116 -3.486513 34 1 0 -1.860514 3.389192 -4.513892 35 1 0 -2.653982 3.247466 -2.932877 36 1 0 -2.124920 4.836957 -3.519799 37 35 0 -3.809222 -2.088377 -2.192108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533409 0.000000 3 C 2.563518 1.532316 0.000000 4 H 3.517481 2.188033 1.096705 0.000000 5 H 2.833283 2.182021 1.097400 1.771351 0.000000 6 H 2.830577 2.182793 1.097164 1.772014 1.769041 7 H 2.162279 1.100061 2.161259 2.503771 3.081535 8 H 2.162049 1.100129 2.161687 2.506435 2.526126 9 C 1.534257 2.560665 3.934054 4.743402 4.250165 10 H 2.174300 2.792812 4.216945 4.895289 4.430973 11 H 2.149122 2.775312 4.213374 4.891784 4.769798 12 C 2.556972 3.928355 5.120112 6.049121 5.274810 13 C 3.881147 5.097867 6.417328 7.274475 6.612519 14 H 4.686243 6.015607 7.247109 8.162225 7.353908 15 C 4.553693 5.507625 6.939439 7.671788 7.337866 16 H 4.677124 5.653749 7.005336 7.755234 7.492779 17 H 5.598370 6.541677 7.991821 8.708118 8.359802 18 H 4.367915 5.050576 6.548735 7.162498 7.026761 19 H 2.763085 4.211776 5.207676 6.197961 5.133087 20 H 1.100438 2.182330 2.831741 3.835286 3.198651 21 H 1.101538 2.160201 2.775031 3.786351 2.596496 22 H 2.834341 4.261689 5.270043 6.250497 5.503287 23 O 3.526318 4.885116 5.571571 6.583153 5.810379 24 C 4.501405 5.675285 6.369727 7.294173 6.778242 25 C 4.295454 5.117792 5.810086 6.584531 6.442880 26 H 5.336310 6.037681 6.693085 7.385207 7.394340 27 H 3.840495 4.584355 5.512004 6.234518 6.204712 28 H 3.972433 4.637033 5.080580 5.833670 5.727493 29 C 5.598566 6.729115 7.148237 8.076709 7.487265 30 H 6.080803 7.343348 7.765829 8.753036 7.976853 31 H 6.459084 7.488817 7.914340 8.778140 8.345193 32 H 5.381355 6.401905 6.596892 7.506923 6.904850 33 C 5.466375 6.681826 7.589814 8.494806 8.007668 34 H 5.919569 7.263629 8.149172 9.115489 8.441246 35 H 5.163880 6.326407 7.410656 8.270825 7.868980 36 H 6.364688 7.474877 8.349156 9.201640 8.845154 37 Br 4.944160 5.866731 7.203009 7.929956 7.204206 6 7 8 9 10 6 H 0.000000 7 H 2.529875 0.000000 8 H 3.082416 1.756778 0.000000 9 C 4.269102 2.800795 2.769531 0.000000 10 H 4.790173 3.127838 2.547293 1.102036 0.000000 11 H 4.453307 2.563142 3.076241 1.100022 1.761397 12 C 5.292577 4.225450 4.199330 1.529588 2.158916 13 C 6.642040 5.250984 5.210686 2.539139 2.788592 14 H 7.412063 6.233952 6.161339 3.493893 3.762435 15 C 7.144924 5.363922 5.614909 3.092755 3.312458 16 H 7.047370 5.389865 5.954689 3.394525 3.904112 17 H 8.228186 6.401784 6.567354 4.111056 4.181312 18 H 6.851329 4.800505 5.045647 2.885513 2.912995 19 H 5.409898 4.748872 4.428331 2.184990 2.594712 20 H 2.655789 2.524479 3.082895 2.150701 3.069760 21 H 3.127628 3.068117 2.523723 2.162955 2.529971 22 H 5.179108 4.441218 4.808372 2.262301 3.193956 23 O 5.193969 5.025516 5.651204 3.472520 4.499446 24 C 5.869295 5.567390 6.508191 4.339238 5.397261 25 C 5.262352 4.740794 6.013488 4.226125 5.290623 26 H 6.088824 5.535686 6.934653 5.216353 6.247868 27 H 5.146294 4.110900 5.367204 3.506436 4.500815 28 H 4.399775 4.296183 5.637085 4.293332 5.369391 29 C 6.470856 6.672941 7.651447 5.705339 6.778868 30 H 7.139291 7.409390 8.208865 6.130958 7.154288 31 H 7.187705 7.302288 8.432396 6.503337 7.581799 32 H 5.817744 6.399103 7.390046 5.782467 6.867767 33 C 7.209807 6.512608 7.376502 4.886051 5.817781 34 H 7.800342 7.230844 7.908862 5.320669 6.188917 35 H 7.169326 6.105054 6.904639 4.320197 5.151275 36 H 7.896400 7.188450 8.209015 5.807694 6.743925 37 Br 7.736538 6.203486 5.528343 3.652039 3.103568 11 12 13 14 15 11 H 0.000000 12 C 2.165650 0.000000 13 C 2.818438 1.443472 0.000000 14 H 3.846684 2.132294 1.086933 0.000000 15 C 2.811919 2.559560 1.505395 2.182986 0.000000 16 H 2.920371 2.836248 2.119596 2.624715 1.100143 17 H 3.870651 3.469250 2.153303 2.428771 1.093738 18 H 2.399576 2.910473 2.190446 3.087292 1.077580 19 H 3.085047 1.097961 2.096756 2.390656 3.480358 20 H 2.488880 2.762933 4.129967 4.825964 4.754761 21 H 3.060427 2.782079 4.143895 4.794609 5.101024 22 H 2.574657 1.253592 2.180775 2.560867 3.006609 23 O 3.663911 2.689840 3.557329 3.696843 4.239470 24 C 4.195240 3.677669 4.240146 4.362784 4.499971 25 C 3.758356 4.094973 4.724008 5.151954 4.637246 26 H 4.624979 5.090286 5.554651 5.935972 5.256112 27 H 2.853275 3.558563 4.075937 4.673622 3.793885 28 H 3.921523 4.398896 5.290798 5.787845 5.362726 29 C 5.639944 5.027667 5.657117 5.631830 6.011489 30 H 6.210954 5.224897 5.766370 5.541187 6.287155 31 H 6.289217 5.884157 6.385026 6.364039 6.529216 32 H 5.781111 5.297670 6.156543 6.230609 6.610180 33 C 4.648952 3.970578 3.982122 3.890563 3.977545 34 H 5.273235 4.152407 4.055283 3.673584 4.303797 35 H 3.983158 3.457037 3.212996 3.252411 2.952405 36 H 5.432303 5.005135 4.942011 4.857777 4.704640 37 Br 4.156591 3.141758 2.353588 2.631694 3.046409 16 17 18 19 20 16 H 0.000000 17 H 1.774808 0.000000 18 H 1.758680 1.747136 0.000000 19 H 3.828403 4.248820 3.884171 0.000000 20 H 4.630038 5.828071 4.714962 3.019041 0.000000 21 H 5.335915 6.076755 5.027171 2.536885 1.759114 22 H 2.807489 3.930947 3.512211 1.805534 2.524289 23 O 3.749471 5.106379 4.789362 2.937491 2.774532 24 C 3.706358 5.289970 5.061573 4.161474 3.657414 25 C 3.775738 5.528787 4.897828 4.804877 3.431861 26 H 4.276378 6.044071 5.507964 5.843991 4.481628 27 H 2.983449 4.726824 3.910599 4.440186 3.197892 28 H 4.623516 6.335842 5.510883 4.985587 2.985738 29 C 5.203715 6.743568 6.609633 5.304206 4.624190 30 H 5.560030 6.923206 7.010870 5.329682 5.176118 31 H 5.606205 7.197833 7.110404 6.269192 5.472395 32 H 5.870685 7.440172 7.103351 5.482350 4.329599 33 C 3.071258 4.505084 4.733659 4.557478 4.818520 34 H 3.569249 4.687433 5.206090 4.526739 5.322271 35 H 1.998359 3.464102 3.708114 4.219693 4.699237 36 H 3.692004 5.131449 5.403520 5.643142 5.660438 37 Br 4.080659 3.098618 3.194961 3.222686 5.608280 21 22 23 24 25 21 H 0.000000 22 H 3.169344 0.000000 23 O 3.814023 1.468240 0.000000 24 C 4.996468 2.445625 1.387433 0.000000 25 C 5.064050 3.055318 2.420497 1.554105 0.000000 26 H 6.144043 4.062178 3.386922 2.231870 1.099901 27 H 4.732119 2.768423 2.706608 2.191030 1.099443 28 H 4.717746 3.410298 2.660341 2.178032 1.097678 29 C 5.959436 3.774676 2.394370 1.550851 2.518000 30 H 6.279133 4.013667 2.665114 2.181939 3.479270 31 H 6.919649 4.638522 3.362224 2.221058 2.775645 32 H 5.689193 4.084540 2.646159 2.185911 2.774059 33 C 5.972085 2.927172 2.446481 1.550319 2.515944 34 H 6.251371 3.175012 2.690690 2.183661 3.478000 35 H 5.746279 2.666418 2.762262 2.189406 2.740331 36 H 6.946061 3.973518 3.397021 2.217220 2.799479 37 Br 4.916151 4.277967 5.694855 6.548947 6.972351 26 27 28 29 30 26 H 0.000000 27 H 1.778369 0.000000 28 H 1.779137 1.776495 0.000000 29 C 2.787102 3.483385 2.758490 0.000000 30 H 3.797686 4.334041 3.766132 1.097426 0.000000 31 H 2.592044 3.791171 3.119870 1.099474 1.778981 32 H 3.141826 3.783022 2.560959 1.096720 1.772148 33 C 2.786258 2.772284 3.472918 2.505109 2.745847 34 H 3.810616 3.764531 4.323292 2.779387 2.567210 35 H 3.090782 2.540696 3.753644 3.472635 3.772093 36 H 2.620487 3.172705 3.800395 2.734124 3.062471 37 Br 7.829870 6.232979 7.421445 7.923498 7.950137 31 32 33 34 35 31 H 0.000000 32 H 1.778517 0.000000 33 C 2.767380 3.470773 0.000000 34 H 3.157183 3.779835 1.095726 0.000000 35 H 3.766124 4.331170 1.098078 1.774623 0.000000 36 H 2.538781 3.756232 1.099094 1.775994 1.775067 37 Br 8.707850 8.340046 6.307639 6.260345 5.509496 36 37 36 H 0.000000 37 Br 7.249820 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461654 2.357180 -0.285665 2 6 0 -0.441230 3.667818 0.510046 3 6 0 -1.273564 4.783753 -0.130190 4 1 0 -1.239793 5.704418 0.464787 5 1 0 -0.905149 5.023289 -1.135764 6 1 0 -2.325305 4.486872 -0.227514 7 1 0 -0.809211 3.479594 1.529505 8 1 0 0.598897 4.008308 0.621783 9 6 0 0.412364 1.259919 0.335667 10 1 0 1.450908 1.615032 0.434682 11 1 0 0.052784 1.071839 1.358104 12 6 0 0.401403 -0.043004 -0.465526 13 6 0 1.204407 -1.133580 0.033913 14 1 0 1.261732 -1.986440 -0.637479 15 6 0 1.156881 -1.510859 1.490490 16 1 0 0.128681 -1.824459 1.724530 17 1 0 1.822472 -2.353849 1.696939 18 1 0 1.422553 -0.721419 2.174144 19 1 0 0.616005 0.136428 -1.527256 20 1 0 -1.488008 1.970987 -0.377413 21 1 0 -0.117913 2.555386 -1.313256 22 1 0 -0.782632 -0.446898 -0.545675 23 8 0 -2.165096 -0.647161 -0.997803 24 6 0 -3.026306 -1.340010 -0.159205 25 6 0 -3.352280 -0.498957 1.106344 26 1 0 -4.065072 -0.990076 1.784955 27 1 0 -2.432178 -0.294668 1.672430 28 1 0 -3.780923 0.463994 0.799933 29 6 0 -4.351319 -1.620073 -0.914879 30 1 0 -4.149977 -2.233207 -1.802501 31 1 0 -5.091071 -2.147059 -0.295287 32 1 0 -4.798639 -0.677912 -1.254043 33 6 0 -2.445940 -2.702686 0.298814 34 1 0 -2.166778 -3.304181 -0.573475 35 1 0 -1.544725 -2.548943 0.907049 36 1 0 -3.160377 -3.284102 0.898433 37 35 0 3.482512 -0.624076 -0.266116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4877250 0.2683378 0.1882824 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.9708126764 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999573 0.026770 0.005245 0.010486 Ang= 3.35 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= 20908800. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 945. Iteration 1 A*A^-1 deviation from orthogonality is 5.06D-15 for 2056 1023. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 6.37D-14 for 1701 1679. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -3080.64142577 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0068 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 -0.000219252 -0.000045607 -0.001142428 2 6 0.000448728 0.000717440 0.000165866 3 6 0.000213819 -0.000042194 -0.000166434 4 1 -0.000011491 0.000057924 -0.000053025 5 1 0.000025836 0.000023555 0.000016492 6 1 0.000000852 0.000069978 0.000015655 7 1 -0.000102180 -0.000100333 -0.000067529 8 1 0.000028458 0.000140235 -0.000199936 9 6 0.000640320 0.000707676 -0.000386525 10 1 0.000390683 -0.000262861 0.000183989 11 1 -0.000381541 -0.000264357 0.000021451 12 6 0.001443004 0.001531876 0.000628738 13 6 0.002771266 -0.001148473 0.001677756 14 1 -0.000929130 0.000127444 -0.000192530 15 6 -0.005773634 0.003543687 -0.012033797 16 1 -0.001005758 -0.000449233 0.000549614 17 1 0.000212118 0.000906584 -0.000755230 18 1 0.003344973 -0.004336197 0.010103759 19 1 0.000594750 -0.000271031 0.000646412 20 1 -0.000469953 -0.001984059 0.000523056 21 1 -0.000092574 -0.000014489 0.000176498 22 1 -0.000925131 -0.001536972 0.000123531 23 8 -0.000995666 0.002681293 -0.002147089 24 6 0.001216012 -0.001729930 0.004426495 25 6 0.000185393 0.000969525 -0.000480828 26 1 -0.000226404 0.000267580 0.000021689 27 1 0.000896372 0.000654114 -0.000654255 28 1 -0.000691302 0.000354143 0.000537757 29 6 0.000125630 -0.000521704 -0.000209666 30 1 0.000260608 -0.000159266 -0.000092840 31 1 -0.000029936 0.000007632 -0.000058862 32 1 0.000273226 -0.000268481 0.000236904 33 6 -0.000516603 -0.000404069 0.000738857 34 1 -0.000100533 -0.000773166 -0.000916825 35 1 0.000902123 0.001222721 -0.001623665 36 1 -0.000338364 0.000051806 0.000116646 37 35 -0.001164720 0.000277209 0.000270296 ------------------------------------------------------------------- Cartesian Forces: Max 0.012033797 RMS 0.001912566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010255150 RMS 0.001462221 Search for a saddle point. Step number 15 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03199 -0.00063 0.00212 0.00236 0.00267 Eigenvalues --- 0.00274 0.00371 0.00495 0.00585 0.00688 Eigenvalues --- 0.01526 0.02108 0.02543 0.02741 0.02948 Eigenvalues --- 0.03284 0.03335 0.03606 0.03941 0.03981 Eigenvalues --- 0.04018 0.04058 0.04155 0.04268 0.04540 Eigenvalues --- 0.04578 0.04593 0.04639 0.04716 0.04722 Eigenvalues --- 0.04773 0.04864 0.04951 0.05364 0.05932 Eigenvalues --- 0.06208 0.06347 0.06535 0.06709 0.07121 Eigenvalues --- 0.07373 0.07499 0.07679 0.08045 0.09678 Eigenvalues --- 0.09929 0.10643 0.11129 0.11475 0.11845 Eigenvalues --- 0.11978 0.12272 0.12333 0.12493 0.12545 Eigenvalues --- 0.13271 0.13549 0.13625 0.13919 0.14345 Eigenvalues --- 0.14582 0.15654 0.15866 0.16137 0.16665 Eigenvalues --- 0.17332 0.17787 0.18158 0.20049 0.20352 Eigenvalues --- 0.22704 0.24224 0.24363 0.25623 0.27851 Eigenvalues --- 0.28441 0.29435 0.31177 0.31940 0.32267 Eigenvalues --- 0.32413 0.32612 0.32695 0.32738 0.32816 Eigenvalues --- 0.32941 0.33020 0.33116 0.33236 0.33267 Eigenvalues --- 0.33334 0.33346 0.33407 0.33515 0.33715 Eigenvalues --- 0.33794 0.33890 0.33987 0.34114 0.34273 Eigenvalues --- 0.34478 0.38601 0.44814 0.78891 1.66520 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D44 1 -0.67102 0.42494 0.38284 -0.14883 -0.11877 D62 D54 R14 D38 D61 1 -0.11514 -0.10696 -0.10342 -0.10140 -0.10021 RFO step: Lambda0=3.173069360D-05 Lambda=-3.16592672D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17361691 RMS(Int)= 0.00726094 Iteration 2 RMS(Cart)= 0.01741294 RMS(Int)= 0.00018384 Iteration 3 RMS(Cart)= 0.00013272 RMS(Int)= 0.00017807 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89772 -0.00027 0.00000 -0.00217 -0.00216 2.89556 R2 2.89933 -0.00033 0.00000 -0.00202 -0.00202 2.89730 R3 2.07953 -0.00206 0.00000 -0.00675 -0.00675 2.07278 R4 2.08161 -0.00011 0.00000 -0.00088 -0.00088 2.08073 R5 2.89566 0.00017 0.00000 0.00110 0.00110 2.89675 R6 2.07881 -0.00007 0.00000 -0.00027 -0.00027 2.07854 R7 2.07894 -0.00020 0.00000 -0.00079 -0.00079 2.07815 R8 2.07247 -0.00007 0.00000 -0.00031 -0.00031 2.07216 R9 2.07379 -0.00000 0.00000 0.00004 0.00004 2.07383 R10 2.07334 0.00006 0.00000 0.00004 0.00004 2.07338 R11 2.08255 0.00012 0.00000 0.00088 0.00088 2.08343 R12 2.07874 -0.00002 0.00000 -0.00008 -0.00008 2.07867 R13 2.89050 -0.00072 0.00000 -0.00179 -0.00179 2.88871 R14 2.72777 0.00255 0.00000 0.00132 0.00132 2.72909 R15 2.07485 0.00015 0.00000 -0.00078 -0.00078 2.07406 R16 2.36895 0.00071 0.00000 -0.01844 -0.01843 2.35051 R17 2.05401 0.00029 0.00000 0.00172 0.00172 2.05573 R18 2.84478 0.00234 0.00000 -0.00693 -0.00705 2.83774 R19 4.44764 0.00108 0.00000 0.07147 0.07124 4.51888 R20 2.07897 -0.00074 0.00000 0.00222 0.00222 2.08119 R21 2.06687 0.00001 0.00000 -0.00264 -0.00264 2.06423 R22 2.03633 0.01026 0.00000 0.05689 0.05657 2.09290 R23 6.03760 -0.00122 0.00000 0.02863 0.02897 6.06657 R24 2.77457 0.00219 0.00000 0.01304 0.01303 2.78761 R25 2.62187 -0.00074 0.00000 -0.00781 -0.00781 2.61406 R26 2.93683 0.00018 0.00000 -0.00385 -0.00385 2.93298 R27 2.93068 -0.00004 0.00000 0.00326 0.00326 2.93395 R28 2.92968 0.00080 0.00000 0.00644 0.00644 2.93612 R29 2.07851 0.00031 0.00000 -0.00013 -0.00013 2.07839 R30 2.07765 -0.00129 0.00000 -0.00410 -0.00410 2.07355 R31 2.07431 -0.00043 0.00000 -0.00168 -0.00168 2.07263 R32 2.07383 0.00015 0.00000 0.00020 0.00020 2.07404 R33 2.07770 0.00002 0.00000 0.00058 0.00058 2.07829 R34 2.07250 0.00037 0.00000 0.00279 0.00279 2.07529 R35 2.07062 0.00112 0.00000 0.00610 0.00610 2.07672 R36 2.07507 -0.00204 0.00000 -0.00914 -0.00914 2.06593 R37 2.07699 0.00013 0.00000 0.00119 0.00119 2.07817 A1 1.97528 0.00154 0.00000 0.02143 0.02142 1.99669 A2 1.93440 -0.00079 0.00000 -0.01037 -0.01031 1.92409 A3 1.90300 -0.00019 0.00000 -0.00119 -0.00124 1.90177 A4 1.89030 -0.00036 0.00000 -0.00946 -0.00940 1.88089 A5 1.90573 -0.00044 0.00000 -0.00376 -0.00383 1.90190 A6 1.85086 0.00016 0.00000 0.00216 0.00212 1.85298 A7 1.98058 -0.00035 0.00000 -0.00865 -0.00864 1.97194 A8 1.90731 0.00008 0.00000 0.00391 0.00392 1.91122 A9 1.90692 -0.00002 0.00000 0.00054 0.00053 1.90746 A10 1.90722 0.00009 0.00000 0.00305 0.00305 1.91027 A11 1.90773 0.00027 0.00000 0.00202 0.00201 1.90975 A12 1.84949 -0.00006 0.00000 -0.00032 -0.00033 1.84916 A13 1.94762 0.00001 0.00000 0.00070 0.00070 1.94832 A14 1.93849 0.00007 0.00000 -0.00091 -0.00091 1.93758 A15 1.93982 -0.00004 0.00000 -0.00026 -0.00026 1.93955 A16 1.87920 -0.00001 0.00000 0.00021 0.00021 1.87941 A17 1.88052 -0.00002 0.00000 -0.00022 -0.00022 1.88030 A18 1.87507 -0.00001 0.00000 0.00051 0.00051 1.87558 A19 1.92067 0.00009 0.00000 0.00349 0.00351 1.92418 A20 1.88859 0.00142 0.00000 0.00929 0.00918 1.89777 A21 1.97468 -0.00268 0.00000 -0.03394 -0.03396 1.94072 A22 1.85421 -0.00045 0.00000 0.00808 0.00798 1.86219 A23 1.90530 0.00144 0.00000 0.01246 0.01237 1.91767 A24 1.91651 0.00029 0.00000 0.00315 0.00309 1.91960 A25 2.04693 0.00051 0.00000 0.01049 0.01039 2.05731 A26 1.94540 -0.00063 0.00000 -0.01461 -0.01477 1.93064 A27 1.89094 -0.00197 0.00000 -0.03387 -0.03395 1.85699 A28 1.92764 -0.00003 0.00000 0.01391 0.01403 1.94167 A29 1.87982 0.00233 0.00000 0.01778 0.01787 1.89770 A30 1.74715 -0.00027 0.00000 0.00515 0.00464 1.75179 A31 1.99154 0.00023 0.00000 0.02842 0.02824 2.01978 A32 2.10199 0.00191 0.00000 -0.00357 -0.00340 2.09859 A33 1.90794 -0.00018 0.00000 -0.00843 -0.00841 1.89954 A34 1.98524 -0.00165 0.00000 -0.00361 -0.00403 1.98121 A35 1.61088 -0.00008 0.00000 -0.01076 -0.01039 1.60048 A36 1.78048 -0.00084 0.00000 -0.01196 -0.01262 1.76786 A37 1.88261 0.00145 0.00000 0.00722 0.00704 1.88965 A38 1.93540 0.00114 0.00000 0.01137 0.01185 1.94725 A39 2.00697 -0.00397 0.00000 -0.04861 -0.04918 1.95779 A40 1.88483 -0.00098 0.00000 -0.01047 -0.01063 1.87420 A41 1.87999 0.00040 0.00000 -0.00072 -0.00071 1.87928 A42 1.87011 0.00203 0.00000 0.04202 0.04225 1.91236 A43 1.26265 0.00071 0.00000 0.00164 0.00052 1.26317 A44 2.05607 0.00962 0.00000 0.03108 0.03108 2.08715 A45 1.93066 0.00255 0.00000 0.04208 0.04221 1.97287 A46 1.90286 -0.00162 0.00000 -0.01823 -0.01842 1.88444 A47 1.96615 -0.00067 0.00000 -0.02247 -0.02277 1.94338 A48 1.89159 -0.00064 0.00000 -0.00583 -0.00574 1.88585 A49 1.88980 -0.00022 0.00000 0.00211 0.00218 1.89198 A50 1.88080 0.00056 0.00000 0.00187 0.00167 1.88247 A51 1.97872 -0.00023 0.00000 -0.01131 -0.01131 1.96741 A52 1.92230 -0.00022 0.00000 -0.00120 -0.00125 1.92104 A53 1.90641 0.00128 0.00000 0.02048 0.02049 1.92690 A54 1.88350 0.00000 0.00000 -0.00061 -0.00065 1.88285 A55 1.88690 -0.00042 0.00000 -0.00425 -0.00419 1.88271 A56 1.88339 -0.00045 0.00000 -0.00317 -0.00322 1.88016 A57 1.91586 0.00016 0.00000 0.00221 0.00221 1.91807 A58 1.96797 0.00009 0.00000 0.00339 0.00338 1.97135 A59 1.92200 -0.00038 0.00000 -0.00755 -0.00754 1.91446 A60 1.88752 -0.00001 0.00000 -0.00101 -0.00102 1.88650 A61 1.88038 -0.00003 0.00000 0.00080 0.00080 1.88118 A62 1.88768 0.00017 0.00000 0.00217 0.00218 1.88986 A63 1.92057 -0.00027 0.00000 -0.00942 -0.00940 1.91118 A64 1.92604 0.00114 0.00000 0.00770 0.00765 1.93369 A65 1.96363 0.00019 0.00000 0.00997 0.00994 1.97357 A66 1.88464 -0.00056 0.00000 -0.00947 -0.00946 1.87518 A67 1.88549 0.00010 0.00000 0.00116 0.00118 1.88667 A68 1.88112 -0.00065 0.00000 -0.00067 -0.00076 1.88036 A69 0.75534 0.00132 0.00000 -0.00981 -0.01046 0.74489 A70 2.97449 -0.00713 0.00000 -0.13057 -0.13059 2.84390 A71 2.87946 -0.00347 0.00000 0.02865 0.02879 2.90825 D1 3.10699 0.00024 0.00000 0.02843 0.02846 3.13545 D2 -1.04296 0.00018 0.00000 0.02928 0.02931 -1.01365 D3 0.97337 0.00015 0.00000 0.03136 0.03139 1.00476 D4 -1.04861 0.00028 0.00000 0.02374 0.02373 -1.02488 D5 1.08462 0.00022 0.00000 0.02460 0.02458 1.10920 D6 3.10095 0.00019 0.00000 0.02668 0.02666 3.12761 D7 0.98239 -0.00009 0.00000 0.01972 0.01971 1.00210 D8 3.11563 -0.00016 0.00000 0.02057 0.02056 3.13619 D9 -1.15122 -0.00019 0.00000 0.02265 0.02264 -1.12859 D10 -0.99603 -0.00065 0.00000 0.11687 0.11688 -0.87915 D11 1.02302 -0.00034 0.00000 0.13364 0.13364 1.15666 D12 -3.13251 -0.00071 0.00000 0.12203 0.12198 -3.01052 D13 3.13506 -0.00042 0.00000 0.12255 0.12258 -3.02555 D14 -1.12908 -0.00010 0.00000 0.13931 0.13935 -0.98973 D15 0.99858 -0.00047 0.00000 0.12771 0.12769 1.12627 D16 1.12704 -0.00017 0.00000 0.12707 0.12708 1.25412 D17 -3.13710 0.00014 0.00000 0.14384 0.14385 -2.99325 D18 -1.00944 -0.00023 0.00000 0.13223 0.13219 -0.87725 D19 3.13860 -0.00003 0.00000 0.03388 0.03388 -3.11071 D20 -1.04757 0.00001 0.00000 0.03399 0.03399 -1.01357 D21 1.03900 0.00002 0.00000 0.03386 0.03386 1.07286 D22 1.00532 0.00004 0.00000 0.03254 0.03254 1.03786 D23 3.10234 0.00008 0.00000 0.03266 0.03266 3.13500 D24 -1.09428 0.00008 0.00000 0.03253 0.03253 -1.06175 D25 -1.01141 -0.00009 0.00000 0.03011 0.03011 -0.98130 D26 1.08560 -0.00005 0.00000 0.03023 0.03023 1.11583 D27 -3.11101 -0.00005 0.00000 0.03010 0.03010 -3.08092 D28 3.13257 -0.00115 0.00000 -0.17361 -0.17362 2.95895 D29 0.88653 -0.00097 0.00000 -0.18914 -0.18905 0.69748 D30 -1.01946 0.00071 0.00000 -0.17007 -0.17029 -1.18976 D31 0.98754 -0.00049 0.00000 -0.16381 -0.16374 0.82380 D32 -1.25849 -0.00030 0.00000 -0.17935 -0.17917 -1.43766 D33 3.11870 0.00137 0.00000 -0.16028 -0.16041 2.95829 D34 -1.03868 -0.00093 0.00000 -0.18243 -0.18239 -1.22107 D35 2.99847 -0.00075 0.00000 -0.19797 -0.19782 2.80065 D36 1.09248 0.00093 0.00000 -0.17890 -0.17906 0.91341 D37 -3.01084 -0.00029 0.00000 -0.01284 -0.01282 -3.02367 D38 0.81553 -0.00033 0.00000 -0.04307 -0.04338 0.77216 D39 -1.23525 -0.00038 0.00000 -0.01723 -0.01711 -1.25236 D40 -0.75639 -0.00077 0.00000 -0.01098 -0.01094 -0.76733 D41 3.06999 -0.00080 0.00000 -0.04121 -0.04150 3.02849 D42 1.01920 -0.00085 0.00000 -0.01537 -0.01523 1.00397 D43 1.13546 0.00006 0.00000 0.01028 0.01045 1.14590 D44 -1.32135 0.00003 0.00000 -0.01995 -0.02011 -1.34146 D45 2.91105 -0.00002 0.00000 0.00588 0.00616 2.91721 D46 -1.48888 -0.00301 0.00000 0.08500 0.08477 -1.40411 D47 0.83375 -0.00067 0.00000 0.07848 0.07885 0.91260 D48 2.81844 -0.00063 0.00000 0.11362 0.11347 2.93191 D49 1.08059 -0.00026 0.00000 0.05333 0.05326 1.13385 D50 3.14114 0.00008 0.00000 0.05146 0.05147 -3.09058 D51 -1.01723 0.00073 0.00000 0.08030 0.07987 -0.93736 D52 -1.37849 -0.00098 0.00000 0.01161 0.01161 -1.36688 D53 0.68205 -0.00064 0.00000 0.00974 0.00982 0.69187 D54 2.80687 0.00002 0.00000 0.03858 0.03822 2.84509 D55 -3.08811 -0.00003 0.00000 0.03040 0.03026 -3.05785 D56 -1.02757 0.00031 0.00000 0.02853 0.02847 -0.99910 D57 1.09725 0.00096 0.00000 0.05737 0.05687 1.15412 D58 1.83580 -0.00101 0.00000 -0.05335 -0.05357 1.78223 D59 -2.41295 -0.00083 0.00000 -0.02888 -0.02912 -2.44206 D60 -0.40808 -0.00267 0.00000 -0.03704 -0.03747 -0.44555 D61 -0.73816 -0.00081 0.00000 -0.03889 -0.03845 -0.77661 D62 -2.83743 -0.00040 0.00000 -0.01639 -0.01651 -2.85393 D63 1.42167 -0.00049 0.00000 -0.02510 -0.02559 1.39608 D64 0.60537 0.00132 0.00000 0.03967 0.03969 0.64506 D65 1.21119 -0.00123 0.00000 -0.06743 -0.06746 1.14373 D66 -2.99357 -0.00149 0.00000 -0.06053 -0.06080 -3.05437 D67 -0.90658 -0.00230 0.00000 -0.08473 -0.08442 -0.99100 D68 3.10138 -0.00030 0.00000 0.03972 0.03960 3.14098 D69 -1.06948 -0.00062 0.00000 0.03029 0.03019 -1.03929 D70 0.99608 -0.00052 0.00000 0.03809 0.03803 1.03412 D71 1.01615 0.00057 0.00000 0.04062 0.04056 1.05671 D72 3.12847 0.00025 0.00000 0.03119 0.03115 -3.12356 D73 -1.08915 0.00034 0.00000 0.03900 0.03899 -1.05016 D74 -1.01950 0.00037 0.00000 0.04041 0.04050 -0.97899 D75 1.09283 0.00005 0.00000 0.03097 0.03109 1.12392 D76 -3.12479 0.00015 0.00000 0.03878 0.03893 -3.08586 D77 1.06116 -0.00122 0.00000 0.00051 0.00050 1.06166 D78 -3.11643 -0.00106 0.00000 0.00303 0.00302 -3.11341 D79 -1.00630 -0.00105 0.00000 0.00276 0.00275 -1.00355 D80 -3.11942 0.00052 0.00000 0.03724 0.03723 -3.08219 D81 -1.01383 0.00068 0.00000 0.03976 0.03975 -0.97407 D82 1.09631 0.00069 0.00000 0.03949 0.03948 1.13579 D83 -1.07798 0.00022 0.00000 0.03764 0.03765 -1.04033 D84 1.02761 0.00038 0.00000 0.04016 0.04018 1.06779 D85 3.13775 0.00039 0.00000 0.03989 0.03990 -3.10554 D86 -0.96009 0.00166 0.00000 0.09664 0.09654 -0.86355 D87 1.11801 0.00150 0.00000 0.08383 0.08371 1.20173 D88 -3.06351 0.00159 0.00000 0.09507 0.09501 -2.96851 D89 -3.10095 -0.00097 0.00000 0.05660 0.05665 -3.04430 D90 -1.02285 -0.00113 0.00000 0.04379 0.04382 -0.97902 D91 1.07881 -0.00104 0.00000 0.05502 0.05512 1.13393 D92 1.13963 -0.00040 0.00000 0.06136 0.06138 1.20101 D93 -3.06545 -0.00055 0.00000 0.04855 0.04855 -3.01690 D94 -0.96379 -0.00046 0.00000 0.05979 0.05984 -0.90395 Item Value Threshold Converged? Maximum Force 0.010255 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.545397 0.001800 NO RMS Displacement 0.169767 0.001200 NO Predicted change in Energy=-2.146990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162830 0.016247 -0.173269 2 6 0 0.519545 -0.173105 1.304815 3 6 0 2.029140 -0.284293 1.546749 4 1 0 2.257547 -0.450254 2.606320 5 1 0 2.458341 -1.119276 0.978484 6 1 0 2.548469 0.629545 1.232082 7 1 0 0.115545 0.665702 1.890483 8 1 0 0.020639 -1.075898 1.686158 9 6 0 -1.340779 0.122836 -0.453377 10 1 0 -1.878751 -0.709759 0.029200 11 1 0 -1.720008 1.049871 0.001324 12 6 0 -1.624437 0.123632 -1.955470 13 6 0 -2.996837 -0.013893 -2.383535 14 1 0 -3.148447 -0.123894 -3.455131 15 6 0 -4.083560 0.766548 -1.701669 16 1 0 -3.911761 1.837388 -1.893205 17 1 0 -5.068779 0.517319 -2.102217 18 1 0 -4.080405 0.616487 -0.604370 19 1 0 -0.972896 -0.592681 -2.472191 20 1 0 0.641507 0.921542 -0.566237 21 1 0 0.575939 -0.824712 -0.751622 22 1 0 -1.173713 1.195414 -2.397356 23 8 0 -0.171576 2.190458 -2.823549 24 6 0 -0.483345 3.537326 -2.775885 25 6 0 -0.702815 4.059179 -1.330750 26 1 0 -0.949743 5.130459 -1.298796 27 1 0 -1.523615 3.509869 -0.852676 28 1 0 0.199445 3.903577 -0.726877 29 6 0 0.701205 4.325487 -3.397290 30 1 0 0.844114 4.022480 -4.442442 31 1 0 0.550230 5.414631 -3.375117 32 1 0 1.625939 4.094718 -2.851716 33 6 0 -1.755580 3.853245 -3.609962 34 1 0 -1.660695 3.403853 -4.608333 35 1 0 -2.644231 3.423319 -3.140241 36 1 0 -1.931662 4.931440 -3.735971 37 35 0 -3.709998 -2.260399 -1.979972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532264 0.000000 3 C 2.555758 1.532897 0.000000 4 H 3.511634 2.188922 1.096542 0.000000 5 H 2.808081 2.181894 1.097422 1.771372 0.000000 6 H 2.835916 2.183133 1.097186 1.771760 1.769409 7 H 2.164047 1.099918 2.163907 2.519118 3.083275 8 H 2.161126 1.099711 2.163365 2.498377 2.538715 9 C 1.533187 2.576747 3.939874 4.757954 4.245749 10 H 2.176266 2.768938 4.213738 4.880354 4.458611 11 H 2.154981 2.865372 4.269010 4.985712 4.808185 12 C 2.526281 3.913332 5.077456 6.017397 5.178995 13 C 3.856122 5.098452 6.385975 7.259312 6.502616 14 H 4.664206 6.009466 7.200829 8.128498 7.216911 15 C 4.575018 5.577676 7.001542 7.762024 7.316832 16 H 4.782994 5.822876 7.185340 7.971160 7.587270 17 H 5.598362 6.581331 8.021096 8.762510 8.296186 18 H 4.307109 5.042617 6.539515 7.184435 6.947914 19 H 2.635471 4.082793 5.025853 6.020575 4.894676 20 H 1.096866 2.171167 2.800763 3.815564 3.138788 21 H 1.101073 2.157940 2.772427 3.774096 2.573611 22 H 2.850148 4.294885 5.291858 6.286378 5.472285 23 O 3.444272 4.807023 5.483343 6.508263 5.685619 24 C 4.425964 5.605819 6.293053 7.237501 6.665790 25 C 4.293530 5.133478 5.882969 6.678267 6.491677 26 H 5.353485 6.088135 6.803706 7.528678 7.473970 27 H 3.938412 4.732185 5.724943 6.476451 6.374803 28 H 3.926724 4.566134 5.104451 5.856777 5.765408 29 C 5.408670 6.510002 6.888904 7.827722 7.202803 30 H 5.894056 7.123149 7.471478 8.466888 7.643941 31 H 6.288439 7.288724 7.673961 8.549234 8.080017 32 H 5.093986 6.059305 6.219711 7.130628 6.522964 33 C 5.496700 6.748535 7.618070 8.559641 7.971006 34 H 5.871194 7.246613 8.068602 9.069619 8.284787 35 H 5.318896 6.534698 7.586479 8.488520 7.977175 36 H 6.421749 7.581182 8.414211 9.313257 8.837951 37 Br 4.842117 5.747666 7.020004 7.740949 6.935636 6 7 8 9 10 6 H 0.000000 7 H 2.520699 0.000000 8 H 3.082960 1.756111 0.000000 9 C 4.268931 2.812340 2.805001 0.000000 10 H 4.779219 3.055075 2.547008 1.102501 0.000000 11 H 4.462212 2.661909 3.222950 1.099982 1.766995 12 C 5.275375 4.255905 4.172122 1.528642 2.167517 13 C 6.651098 5.330665 5.176428 2.546906 2.748751 14 H 7.415692 6.312899 6.114104 3.512701 3.754455 15 C 7.253239 5.526862 5.631734 3.081469 3.168055 16 H 7.277422 5.648746 6.063237 3.409215 3.783745 17 H 8.315805 6.545294 6.541582 4.095397 4.028019 18 H 6.878568 4.881875 4.992920 2.787838 2.647191 19 H 5.255044 4.669170 4.302613 2.173226 2.662938 20 H 2.637369 2.525383 3.073846 2.140123 3.060619 21 H 3.152906 3.068226 2.512811 2.158843 2.578449 22 H 5.229500 4.508696 4.822906 2.226520 3.164638 23 O 5.126718 4.962803 5.571668 3.355565 4.411789 24 C 5.806108 5.511795 6.437831 4.217580 5.277632 25 C 5.375997 4.749919 5.999511 4.083084 5.096573 26 H 6.237071 5.589310 6.954887 5.093519 6.060922 27 H 5.405955 4.277973 5.464399 3.415386 4.325400 28 H 4.480482 4.164306 5.536233 4.091588 5.115996 29 C 6.205115 6.457365 7.448461 5.522554 6.614432 30 H 6.827668 7.204492 8.014444 5.991129 7.057171 31 H 6.936591 7.104070 8.247662 6.333686 7.416028 32 H 5.434693 6.043831 7.064316 5.507204 6.607990 33 C 7.236191 6.626947 7.449851 4.904288 5.837780 34 H 7.715199 7.272352 7.906685 5.303874 6.202908 35 H 7.340744 6.366239 7.116081 4.451002 5.264376 36 H 7.953579 7.351500 8.324606 5.852114 6.782509 37 Br 7.605096 6.178775 5.362948 3.691003 3.129652 11 12 13 14 15 11 H 0.000000 12 C 2.167047 0.000000 13 C 2.906791 1.444172 0.000000 14 H 3.919853 2.152408 1.087845 0.000000 15 C 2.926915 2.554416 1.501665 2.177603 0.000000 16 H 3.002200 2.858791 2.122440 2.620857 1.101316 17 H 3.990334 3.469873 2.157376 2.434997 1.092342 18 H 2.475108 2.846077 2.176448 3.089264 1.107517 19 H 3.061769 1.097548 2.106939 2.432890 3.481011 20 H 2.432149 2.775091 4.173147 4.878770 4.862046 21 H 3.058163 2.681466 4.010647 4.655229 5.014542 22 H 2.464404 1.243837 2.187783 2.599814 3.022435 23 O 3.417381 2.671355 3.610384 3.823203 4.311583 24 C 3.928061 3.691677 4.368379 4.579157 4.668265 25 C 3.444566 4.090011 4.791743 5.290767 4.733754 26 H 4.351416 5.094580 5.641951 6.090346 5.387655 27 H 2.611413 3.562712 4.114706 4.755743 3.847066 28 H 3.515426 4.373096 5.320460 5.905275 5.397712 29 C 5.304952 5.014283 5.790806 5.883890 6.199609 30 H 5.929434 5.242117 5.940059 5.840183 6.511136 31 H 5.967032 5.894000 6.560014 6.660471 6.773264 32 H 5.348486 5.209388 6.202414 6.399654 6.708033 33 C 4.571823 4.082224 4.242593 4.216834 4.311470 34 H 5.176262 4.218868 4.291386 3.998535 4.612412 35 H 4.044364 3.651246 3.537140 3.596681 3.346578 36 H 5.392472 5.136106 5.236410 5.207287 5.110320 37 Br 4.340908 3.167613 2.391287 2.656330 3.062583 16 17 18 19 20 16 H 0.000000 17 H 1.767755 0.000000 18 H 1.783293 1.797293 0.000000 19 H 3.857121 4.259723 3.821970 0.000000 20 H 4.830307 5.927056 4.731909 2.920930 0.000000 21 H 5.341295 5.957180 4.876502 2.326604 1.757291 22 H 2.857132 3.964651 3.463930 1.800891 2.592880 23 O 3.870295 5.225161 4.762466 2.917435 2.714169 24 C 3.927207 5.531770 5.117189 4.169994 3.604187 25 C 3.943354 5.674643 4.877281 4.797461 3.498063 26 H 4.468914 6.236425 5.537077 5.842236 4.558914 27 H 3.095664 4.804674 3.869172 4.444889 3.386626 28 H 4.746733 6.411901 5.397878 4.963551 3.018900 29 C 5.452739 7.033639 6.664899 5.277006 4.427783 30 H 5.821648 7.261206 7.112136 5.336958 4.968081 31 H 5.907799 7.561560 7.220942 6.262825 5.299621 32 H 6.056435 7.627502 7.050605 5.373053 4.032563 33 C 3.414682 4.937508 4.991493 4.655467 4.858515 34 H 3.859149 5.121302 5.445744 4.583498 5.272622 35 H 2.382626 3.924380 4.046176 4.400898 4.866257 36 H 4.109712 5.656422 5.748290 5.747372 5.722560 37 Br 4.103668 3.094665 3.210289 3.242729 5.573060 21 22 23 24 25 21 H 0.000000 22 H 3.138571 0.000000 23 O 3.734021 1.475138 0.000000 24 C 4.924135 2.470718 1.383302 0.000000 25 C 5.081632 3.092013 2.450058 1.552068 0.000000 26 H 6.171804 4.091647 3.402061 2.222024 1.099834 27 H 4.817357 2.804491 2.730054 2.186699 1.097273 28 H 4.743319 3.465575 2.732849 2.190611 1.096789 29 C 5.791356 3.783192 2.376820 1.552578 2.512525 30 H 6.098307 4.030671 2.647403 2.185162 3.475193 31 H 6.768514 4.661522 3.349705 2.225225 2.754417 32 H 5.451027 4.055917 2.618791 2.183006 2.781672 33 C 5.957295 2.978766 2.427421 1.553728 2.519034 34 H 6.144715 3.162717 2.622071 2.182162 3.477001 35 H 5.841298 2.770896 2.781054 2.194353 2.729043 36 H 6.951812 4.040330 3.382809 2.227766 2.838308 37 Br 4.683941 4.306924 5.748233 6.682693 7.028635 26 27 28 29 30 26 H 0.000000 27 H 1.776137 0.000000 28 H 1.775658 1.771939 0.000000 29 C 2.788779 3.477085 2.749704 0.000000 30 H 3.785241 4.330743 3.772951 1.097534 0.000000 31 H 2.577165 3.780431 3.069122 1.099782 1.778661 32 H 3.180952 3.775964 2.566390 1.098198 1.773945 33 C 2.760822 2.788250 3.483795 2.510783 2.734972 34 H 3.799954 3.759653 4.333075 2.809734 2.585399 35 H 3.029280 2.548769 3.760514 3.474468 3.771376 36 H 2.635070 3.240487 3.827893 2.722843 3.005036 37 Br 7.918825 6.272724 7.405983 8.052416 8.141147 31 32 33 34 35 31 H 0.000000 32 H 1.781367 0.000000 33 C 2.794608 3.473891 0.000000 34 H 3.232992 3.790114 1.098954 0.000000 35 H 3.771614 4.332249 1.093241 1.767206 0.000000 36 H 2.554110 3.760125 1.099721 1.779876 1.771180 37 Br 8.888310 8.343841 6.622180 6.572038 5.898028 36 37 36 H 0.000000 37 Br 7.613708 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378737 2.262822 -0.211538 2 6 0 -0.312443 3.592892 0.546322 3 6 0 -1.032099 4.733482 -0.182322 4 1 0 -0.944413 5.680592 0.363294 5 1 0 -0.612942 4.886355 -1.184954 6 1 0 -2.100514 4.514425 -0.302001 7 1 0 -0.747398 3.466531 1.548652 8 1 0 0.740274 3.867824 0.706203 9 6 0 0.338758 1.100547 0.484867 10 1 0 1.361659 1.398559 0.768363 11 1 0 -0.192531 0.866319 1.419121 12 6 0 0.387614 -0.136015 -0.412505 13 6 0 1.225792 -1.237217 0.000343 14 1 0 1.324819 -2.049721 -0.716202 15 6 0 1.221318 -1.696442 1.430059 16 1 0 0.221834 -2.097312 1.660781 17 1 0 1.941733 -2.500648 1.595787 18 1 0 1.422189 -0.867119 2.136082 19 1 0 0.589469 0.149241 -1.452935 20 1 0 -1.423247 1.966330 -0.367121 21 1 0 0.053524 2.400715 -1.214782 22 1 0 -0.783613 -0.542068 -0.514880 23 8 0 -2.192778 -0.570316 -0.950179 24 6 0 -3.139478 -1.196185 -0.159247 25 6 0 -3.351092 -0.491501 1.207338 26 1 0 -4.105082 -0.992870 1.831649 27 1 0 -2.408981 -0.469387 1.769429 28 1 0 -3.674491 0.545646 1.056715 29 6 0 -4.490433 -1.178084 -0.924161 30 1 0 -4.390649 -1.723295 -1.871456 31 1 0 -5.312702 -1.633381 -0.353112 32 1 0 -4.767724 -0.142191 -1.160960 33 6 0 -2.762589 -2.679793 0.107079 34 1 0 -2.511235 -3.170786 -0.843419 35 1 0 -1.883187 -2.746847 0.753092 36 1 0 -3.572437 -3.251478 0.583219 37 35 0 3.516520 -0.612570 -0.283615 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5075984 0.2594960 0.1867406 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1130.7342432228 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999758 -0.013808 -0.000701 0.017140 Ang= -2.52 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= 21386700. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2657 2655. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2657 2655. Error on total polarization charges = 0.01020 SCF Done: E(RB3LYP) = -3080.64138898 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0068 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 0.000408789 0.000619356 0.001399673 2 6 -0.000234454 0.000252739 0.000159082 3 6 -0.000146256 0.000127671 0.000315049 4 1 0.000041404 0.000114812 0.000079335 5 1 -0.000020405 -0.000017681 0.000095142 6 1 -0.000000858 -0.000044602 -0.000111753 7 1 0.000079794 0.000065666 0.000065763 8 1 0.000037976 -0.000120475 0.000010755 9 6 0.000829267 -0.000157738 0.000697191 10 1 0.000757271 -0.000525323 -0.000936468 11 1 -0.000417350 -0.000966815 0.000838525 12 6 -0.003086767 -0.000406240 -0.001773098 13 6 0.003553881 -0.000154718 0.000291631 14 1 0.001358593 -0.000912089 0.000197468 15 6 -0.002009647 0.000907108 0.007735161 16 1 0.000670396 0.000198054 0.000485669 17 1 -0.000304928 -0.000849149 0.001555577 18 1 -0.000766561 0.001024244 -0.009378264 19 1 -0.000978733 0.000070024 -0.001165358 20 1 0.000720485 -0.000476882 -0.001405750 21 1 0.000024327 -0.000374912 0.000667769 22 1 0.001399631 -0.000341238 0.000628957 23 8 -0.001019167 0.000576271 0.002553123 24 6 0.000513838 0.001108096 -0.003829853 25 6 -0.000591401 -0.000597883 -0.000126038 26 1 -0.000032519 -0.000171657 -0.000143001 27 1 -0.000237535 -0.000111968 0.000265337 28 1 0.000588452 -0.000481967 -0.000013872 29 6 0.000400540 0.000595131 0.000212817 30 1 0.000250611 -0.000298187 0.000114804 31 1 0.000069134 0.000026148 0.000037048 32 1 -0.000536659 0.000029736 -0.000283805 33 6 0.001880135 0.001042193 -0.002540842 34 1 0.000488245 0.000706074 0.000956674 35 1 -0.002486121 -0.001488079 0.001693544 36 1 -0.000355909 -0.000030389 0.000495235 37 35 -0.000847501 0.001064668 0.000156770 ------------------------------------------------------------------- Cartesian Forces: Max 0.009378264 RMS 0.001516052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008431084 RMS 0.001029464 Search for a saddle point. Step number 16 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03205 0.00082 0.00215 0.00241 0.00269 Eigenvalues --- 0.00340 0.00373 0.00503 0.00584 0.00709 Eigenvalues --- 0.01528 0.02109 0.02536 0.02722 0.02950 Eigenvalues --- 0.03283 0.03354 0.03613 0.03939 0.03982 Eigenvalues --- 0.04015 0.04056 0.04155 0.04271 0.04540 Eigenvalues --- 0.04579 0.04593 0.04637 0.04716 0.04722 Eigenvalues --- 0.04784 0.04864 0.04948 0.05364 0.05934 Eigenvalues --- 0.06220 0.06359 0.06556 0.06732 0.07122 Eigenvalues --- 0.07372 0.07502 0.07686 0.08144 0.09688 Eigenvalues --- 0.09935 0.10636 0.11151 0.11472 0.11847 Eigenvalues --- 0.11980 0.12274 0.12344 0.12493 0.12597 Eigenvalues --- 0.13269 0.13550 0.13622 0.13916 0.14350 Eigenvalues --- 0.14582 0.15658 0.15874 0.16136 0.16723 Eigenvalues --- 0.17332 0.17787 0.18185 0.20072 0.20324 Eigenvalues --- 0.22703 0.24223 0.24366 0.25624 0.27851 Eigenvalues --- 0.28444 0.29453 0.31197 0.31939 0.32267 Eigenvalues --- 0.32414 0.32627 0.32701 0.32739 0.32919 Eigenvalues --- 0.32985 0.33047 0.33117 0.33236 0.33268 Eigenvalues --- 0.33334 0.33353 0.33478 0.33515 0.33718 Eigenvalues --- 0.33817 0.33900 0.33990 0.34117 0.34283 Eigenvalues --- 0.34478 0.38606 0.44817 0.78775 1.66713 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D44 1 0.66989 -0.42474 -0.38225 0.14808 0.11911 D62 D54 D61 R14 D38 1 0.11843 0.10597 0.10593 0.10361 0.10287 RFO step: Lambda0=9.297956426D-06 Lambda=-2.43323685D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08947813 RMS(Int)= 0.00217581 Iteration 2 RMS(Cart)= 0.00372968 RMS(Int)= 0.00008793 Iteration 3 RMS(Cart)= 0.00000449 RMS(Int)= 0.00008788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89556 0.00047 0.00000 0.00156 0.00156 2.89712 R2 2.89730 0.00112 0.00000 0.00201 0.00201 2.89931 R3 2.07278 0.00042 0.00000 0.00218 0.00218 2.07496 R4 2.08073 -0.00005 0.00000 0.00012 0.00012 2.08085 R5 2.89675 -0.00008 0.00000 -0.00055 -0.00056 2.89620 R6 2.07854 0.00005 0.00000 0.00002 0.00002 2.07856 R7 2.07815 0.00009 0.00000 0.00030 0.00030 2.07845 R8 2.07216 0.00007 0.00000 0.00016 0.00016 2.07232 R9 2.07383 -0.00004 0.00000 -0.00003 -0.00003 2.07379 R10 2.07338 -0.00001 0.00000 -0.00003 -0.00003 2.07336 R11 2.08343 -0.00038 0.00000 -0.00137 -0.00137 2.08205 R12 2.07867 -0.00033 0.00000 -0.00071 -0.00071 2.07796 R13 2.88871 0.00218 0.00000 0.00413 0.00413 2.89285 R14 2.72909 -0.00201 0.00000 -0.00432 -0.00432 2.72477 R15 2.07406 -0.00007 0.00000 0.00037 0.00037 2.07444 R16 2.35051 0.00064 0.00000 0.00467 0.00467 2.35518 R17 2.05573 -0.00028 0.00000 -0.00035 -0.00035 2.05538 R18 2.83774 0.00276 0.00000 0.01071 0.01073 2.84847 R19 4.51888 -0.00021 0.00000 -0.02335 -0.02319 4.49569 R20 2.08119 0.00021 0.00000 -0.00136 -0.00136 2.07983 R21 2.06423 -0.00010 0.00000 -0.00058 -0.00058 2.06364 R22 2.09290 -0.00843 0.00000 -0.02693 -0.02680 2.06610 R23 6.06657 -0.00082 0.00000 0.01473 0.01456 6.08112 R24 2.78761 0.00003 0.00000 0.00140 0.00140 2.78900 R25 2.61406 0.00031 0.00000 0.00187 0.00187 2.61593 R26 2.93298 -0.00040 0.00000 0.00049 0.00049 2.93348 R27 2.93395 0.00028 0.00000 -0.00119 -0.00119 2.93276 R28 2.93612 0.00011 0.00000 -0.00122 -0.00122 2.93490 R29 2.07839 -0.00016 0.00000 -0.00004 -0.00004 2.07834 R30 2.07355 0.00036 0.00000 0.00055 0.00055 2.07409 R31 2.07263 0.00055 0.00000 0.00147 0.00147 2.07410 R32 2.07404 -0.00001 0.00000 -0.00011 -0.00011 2.07393 R33 2.07829 0.00003 0.00000 -0.00021 -0.00021 2.07807 R34 2.07529 -0.00060 0.00000 -0.00185 -0.00185 2.07344 R35 2.07672 -0.00112 0.00000 -0.00360 -0.00360 2.07312 R36 2.06593 0.00334 0.00000 0.00880 0.00880 2.07473 R37 2.07817 -0.00002 0.00000 -0.00025 -0.00025 2.07792 A1 1.99669 -0.00150 0.00000 -0.01167 -0.01168 1.98501 A2 1.92409 0.00051 0.00000 0.00282 0.00283 1.92693 A3 1.90177 0.00041 0.00000 0.00212 0.00213 1.90390 A4 1.88089 0.00060 0.00000 0.00381 0.00381 1.88470 A5 1.90190 0.00053 0.00000 0.00412 0.00412 1.90602 A6 1.85298 -0.00049 0.00000 -0.00042 -0.00044 1.85254 A7 1.97194 0.00063 0.00000 0.00510 0.00511 1.97706 A8 1.91122 -0.00021 0.00000 -0.00367 -0.00367 1.90755 A9 1.90746 -0.00010 0.00000 0.00048 0.00047 1.90793 A10 1.91027 -0.00030 0.00000 -0.00243 -0.00243 1.90784 A11 1.90975 -0.00019 0.00000 -0.00031 -0.00032 1.90943 A12 1.84916 0.00013 0.00000 0.00054 0.00054 1.84970 A13 1.94832 0.00004 0.00000 -0.00047 -0.00047 1.94784 A14 1.93758 0.00002 0.00000 0.00131 0.00131 1.93890 A15 1.93955 -0.00004 0.00000 -0.00056 -0.00056 1.93899 A16 1.87941 -0.00001 0.00000 -0.00009 -0.00009 1.87932 A17 1.88030 -0.00000 0.00000 0.00007 0.00007 1.88037 A18 1.87558 -0.00001 0.00000 -0.00027 -0.00027 1.87531 A19 1.92418 -0.00128 0.00000 -0.00317 -0.00318 1.92100 A20 1.89777 -0.00096 0.00000 -0.00456 -0.00459 1.89318 A21 1.94072 0.00349 0.00000 0.01811 0.01813 1.95885 A22 1.86219 0.00054 0.00000 -0.00292 -0.00295 1.85924 A23 1.91767 -0.00093 0.00000 -0.00574 -0.00576 1.91190 A24 1.91960 -0.00100 0.00000 -0.00264 -0.00266 1.91694 A25 2.05731 0.00134 0.00000 0.00549 0.00523 2.06254 A26 1.93064 -0.00026 0.00000 0.00709 0.00700 1.93763 A27 1.85699 0.00118 0.00000 -0.00002 -0.00002 1.85697 A28 1.94167 -0.00052 0.00000 -0.00830 -0.00802 1.93365 A29 1.89770 -0.00258 0.00000 -0.01562 -0.01557 1.88213 A30 1.75179 0.00073 0.00000 0.01200 0.01195 1.76373 A31 2.01978 -0.00125 0.00000 -0.01735 -0.01729 2.00249 A32 2.09859 -0.00034 0.00000 0.00676 0.00655 2.10514 A33 1.89954 0.00144 0.00000 0.01477 0.01480 1.91433 A34 1.98121 0.00136 0.00000 0.00249 0.00256 1.98377 A35 1.60048 -0.00026 0.00000 0.00176 0.00178 1.60227 A36 1.76786 -0.00074 0.00000 -0.00523 -0.00521 1.76266 A37 1.88965 -0.00041 0.00000 -0.00186 -0.00181 1.88784 A38 1.94725 0.00063 0.00000 -0.00164 -0.00171 1.94555 A39 1.95779 0.00077 0.00000 0.00478 0.00479 1.96258 A40 1.87420 0.00062 0.00000 0.01392 0.01392 1.88812 A41 1.87928 -0.00046 0.00000 -0.00058 -0.00063 1.87864 A42 1.91236 -0.00117 0.00000 -0.01388 -0.01383 1.89853 A43 1.26317 0.00053 0.00000 -0.01797 -0.01806 1.24511 A44 2.08715 -0.00124 0.00000 0.01425 0.01425 2.10140 A45 1.97287 -0.00133 0.00000 -0.01656 -0.01655 1.95632 A46 1.88444 0.00064 0.00000 0.00503 0.00499 1.88943 A47 1.94338 0.00044 0.00000 0.00575 0.00570 1.94908 A48 1.88585 0.00030 0.00000 0.00191 0.00191 1.88776 A49 1.89198 0.00001 0.00000 0.00011 0.00010 1.89208 A50 1.88247 -0.00000 0.00000 0.00461 0.00458 1.88705 A51 1.96741 -0.00005 0.00000 0.00380 0.00380 1.97122 A52 1.92104 0.00030 0.00000 0.00137 0.00136 1.92240 A53 1.92690 -0.00069 0.00000 -0.00800 -0.00800 1.91890 A54 1.88285 -0.00005 0.00000 -0.00038 -0.00039 1.88246 A55 1.88271 0.00041 0.00000 0.00355 0.00356 1.88627 A56 1.88016 0.00010 0.00000 -0.00030 -0.00031 1.87985 A57 1.91807 0.00002 0.00000 -0.00057 -0.00057 1.91750 A58 1.97135 0.00014 0.00000 0.00096 0.00096 1.97231 A59 1.91446 -0.00021 0.00000 -0.00121 -0.00121 1.91324 A60 1.88650 0.00010 0.00000 0.00251 0.00251 1.88900 A61 1.88118 -0.00008 0.00000 -0.00224 -0.00225 1.87893 A62 1.88986 0.00002 0.00000 0.00045 0.00045 1.89031 A63 1.91118 -0.00047 0.00000 0.00303 0.00303 1.91420 A64 1.93369 -0.00051 0.00000 -0.00680 -0.00680 1.92689 A65 1.97357 0.00021 0.00000 -0.00056 -0.00057 1.97299 A66 1.87518 0.00054 0.00000 0.00316 0.00317 1.87835 A67 1.88667 0.00024 0.00000 0.00217 0.00216 1.88884 A68 1.88036 0.00004 0.00000 -0.00065 -0.00066 1.87969 A69 0.74489 -0.00055 0.00000 -0.00318 -0.00317 0.74172 A70 2.84390 0.00461 0.00000 0.04894 0.04887 2.89277 A71 2.90825 0.00311 0.00000 0.01466 0.01487 2.92312 D1 3.13545 0.00006 0.00000 0.00993 0.00994 -3.13779 D2 -1.01365 -0.00004 0.00000 0.00765 0.00765 -1.00600 D3 1.00476 -0.00006 0.00000 0.00651 0.00652 1.01127 D4 -1.02488 0.00017 0.00000 0.00875 0.00875 -1.01613 D5 1.10920 0.00007 0.00000 0.00646 0.00646 1.11566 D6 3.12761 0.00005 0.00000 0.00533 0.00533 3.13294 D7 1.00210 0.00010 0.00000 0.01106 0.01107 1.01317 D8 3.13619 0.00000 0.00000 0.00877 0.00877 -3.13822 D9 -1.12859 -0.00001 0.00000 0.00764 0.00764 -1.12095 D10 -0.87915 -0.00029 0.00000 -0.09637 -0.09637 -0.97552 D11 1.15666 -0.00092 0.00000 -0.10434 -0.10434 1.05232 D12 -3.01052 -0.00059 0.00000 -0.09919 -0.09920 -3.10972 D13 -3.02555 -0.00038 0.00000 -0.09497 -0.09496 -3.12051 D14 -0.98973 -0.00101 0.00000 -0.10294 -0.10293 -1.09267 D15 1.12627 -0.00068 0.00000 -0.09779 -0.09779 1.02848 D16 1.25412 -0.00040 0.00000 -0.09859 -0.09859 1.15553 D17 -2.99325 -0.00103 0.00000 -0.10656 -0.10656 -3.09982 D18 -0.87725 -0.00070 0.00000 -0.10141 -0.10142 -0.97867 D19 -3.11071 -0.00015 0.00000 -0.01191 -0.01192 -3.12262 D20 -1.01357 -0.00013 0.00000 -0.01145 -0.01146 -1.02503 D21 1.07286 -0.00015 0.00000 -0.01130 -0.01130 1.06156 D22 1.03786 -0.00010 0.00000 -0.00893 -0.00893 1.02894 D23 3.13500 -0.00007 0.00000 -0.00847 -0.00847 3.12653 D24 -1.06175 -0.00009 0.00000 -0.00831 -0.00831 -1.07007 D25 -0.98130 0.00001 0.00000 -0.00804 -0.00804 -0.98934 D26 1.11583 0.00004 0.00000 -0.00758 -0.00758 1.10825 D27 -3.08092 0.00002 0.00000 -0.00743 -0.00742 -3.08834 D28 2.95895 0.00068 0.00000 0.06765 0.06773 3.02668 D29 0.69748 0.00046 0.00000 0.06764 0.06759 0.76506 D30 -1.18976 -0.00085 0.00000 0.05075 0.05071 -1.13904 D31 0.82380 0.00060 0.00000 0.06342 0.06351 0.88732 D32 -1.43766 0.00037 0.00000 0.06341 0.06337 -1.37429 D33 2.95829 -0.00094 0.00000 0.04652 0.04649 3.00478 D34 -1.22107 0.00108 0.00000 0.07196 0.07205 -1.14902 D35 2.80065 0.00086 0.00000 0.07195 0.07190 2.87255 D36 0.91341 -0.00045 0.00000 0.05506 0.05503 0.96844 D37 -3.02367 0.00067 0.00000 0.03820 0.03827 -2.98540 D38 0.77216 0.00056 0.00000 0.05041 0.05043 0.82259 D39 -1.25236 0.00062 0.00000 0.04086 0.04074 -1.21162 D40 -0.76733 0.00103 0.00000 0.04542 0.04538 -0.72195 D41 3.02849 0.00092 0.00000 0.05763 0.05755 3.08604 D42 1.00397 0.00097 0.00000 0.04808 0.04786 1.05183 D43 1.14590 0.00026 0.00000 0.04715 0.04734 1.19325 D44 -1.34146 0.00015 0.00000 0.05935 0.05951 -1.28195 D45 2.91721 0.00020 0.00000 0.04980 0.04981 2.96702 D46 -1.40411 -0.00013 0.00000 -0.06909 -0.06926 -1.47337 D47 0.91260 -0.00086 0.00000 -0.08513 -0.08441 0.82818 D48 2.93191 -0.00093 0.00000 -0.08576 -0.08630 2.84561 D49 1.13385 -0.00084 0.00000 0.01292 0.01293 1.14678 D50 -3.09058 0.00003 0.00000 0.02783 0.02784 -3.06275 D51 -0.93736 -0.00046 0.00000 0.01197 0.01201 -0.92536 D52 -1.36688 -0.00005 0.00000 0.03183 0.03189 -1.33499 D53 0.69187 0.00082 0.00000 0.04674 0.04680 0.73867 D54 2.84509 0.00032 0.00000 0.03088 0.03097 2.87606 D55 -3.05785 0.00023 0.00000 0.03164 0.03166 -3.02619 D56 -0.99910 0.00110 0.00000 0.04655 0.04658 -0.95253 D57 1.15412 0.00061 0.00000 0.03069 0.03074 1.18486 D58 1.78223 0.00150 0.00000 0.01260 0.01272 1.79495 D59 -2.44206 0.00036 0.00000 -0.00222 -0.00204 -2.44410 D60 -0.44555 0.00160 0.00000 0.00010 0.00036 -0.44519 D61 -0.77661 -0.00033 0.00000 -0.01252 -0.01239 -0.78900 D62 -2.85393 0.00002 0.00000 -0.01268 -0.01259 -2.86652 D63 1.39608 0.00016 0.00000 -0.02149 -0.02137 1.37471 D64 0.64506 0.00123 0.00000 0.01744 0.01751 0.66257 D65 1.14373 -0.00034 0.00000 -0.06043 -0.06043 1.08330 D66 -3.05437 -0.00035 0.00000 -0.06482 -0.06484 -3.11921 D67 -0.99100 0.00030 0.00000 -0.05277 -0.05275 -1.04375 D68 3.14098 0.00011 0.00000 -0.01347 -0.01349 3.12750 D69 -1.03929 0.00022 0.00000 -0.01045 -0.01046 -1.04974 D70 1.03412 0.00010 0.00000 -0.01494 -0.01494 1.01917 D71 1.05671 -0.00007 0.00000 -0.01086 -0.01087 1.04583 D72 -3.12356 0.00004 0.00000 -0.00784 -0.00784 -3.13141 D73 -1.05016 -0.00008 0.00000 -0.01233 -0.01233 -1.06249 D74 -0.97899 -0.00023 0.00000 -0.01738 -0.01737 -0.99636 D75 1.12392 -0.00012 0.00000 -0.01435 -0.01434 1.10959 D76 -3.08586 -0.00024 0.00000 -0.01884 -0.01882 -3.10468 D77 1.06166 0.00044 0.00000 -0.00870 -0.00870 1.05296 D78 -3.11341 0.00067 0.00000 -0.00525 -0.00525 -3.11866 D79 -1.00355 0.00065 0.00000 -0.00489 -0.00489 -1.00843 D80 -3.08219 -0.00062 0.00000 -0.02459 -0.02459 -3.10678 D81 -0.97407 -0.00038 0.00000 -0.02114 -0.02114 -0.99521 D82 1.13579 -0.00040 0.00000 -0.02077 -0.02078 1.11501 D83 -1.04033 -0.00045 0.00000 -0.02101 -0.02101 -1.06134 D84 1.06779 -0.00021 0.00000 -0.01756 -0.01756 1.05023 D85 -3.10554 -0.00024 0.00000 -0.01720 -0.01720 -3.12274 D86 -0.86355 -0.00104 0.00000 -0.06374 -0.06375 -0.92730 D87 1.20173 -0.00097 0.00000 -0.06209 -0.06211 1.13961 D88 -2.96851 -0.00115 0.00000 -0.06826 -0.06827 -3.03677 D89 -3.04430 0.00035 0.00000 -0.04668 -0.04667 -3.09097 D90 -0.97902 0.00042 0.00000 -0.04504 -0.04503 -1.02406 D91 1.13393 0.00024 0.00000 -0.05120 -0.05119 1.08274 D92 1.20101 -0.00001 0.00000 -0.05145 -0.05144 1.14957 D93 -3.01690 0.00006 0.00000 -0.04980 -0.04980 -3.06670 D94 -0.90395 -0.00012 0.00000 -0.05597 -0.05596 -0.95990 Item Value Threshold Converged? Maximum Force 0.008431 0.000450 NO RMS Force 0.001029 0.000300 NO Maximum Displacement 0.307796 0.001800 NO RMS Displacement 0.089796 0.001200 NO Predicted change in Energy=-1.490645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202796 -0.060402 -0.193780 2 6 0 0.558998 -0.165778 1.293626 3 6 0 2.067554 -0.249840 1.550652 4 1 0 2.290272 -0.343495 2.620329 5 1 0 2.507157 -1.116955 1.041580 6 1 0 2.581917 0.645302 1.179248 7 1 0 0.146707 0.702437 1.828475 8 1 0 0.065196 -1.049179 1.724290 9 6 0 -1.305001 0.029691 -0.462768 10 1 0 -1.821989 -0.831071 -0.009209 11 1 0 -1.695062 0.927909 0.037429 12 6 0 -1.624002 0.088465 -1.958837 13 6 0 -3.006847 0.029422 -2.362927 14 1 0 -3.163836 -0.078522 -3.433769 15 6 0 -4.042567 0.888103 -1.683192 16 1 0 -3.817446 1.941332 -1.909784 17 1 0 -5.047405 0.667955 -2.049758 18 1 0 -4.031610 0.773487 -0.595938 19 1 0 -1.023087 -0.640070 -2.518461 20 1 0 0.680144 0.821941 -0.640167 21 1 0 0.614082 -0.932731 -0.725183 22 1 0 -1.149312 1.161952 -2.377863 23 8 0 -0.176865 2.183612 -2.812340 24 6 0 -0.511591 3.526511 -2.783359 25 6 0 -0.820899 4.020102 -1.344462 26 1 0 -1.074953 5.089379 -1.303364 27 1 0 -1.664681 3.457328 -0.924985 28 1 0 0.048296 3.851425 -0.695849 29 6 0 0.694041 4.339879 -3.325048 30 1 0 0.914636 4.037390 -4.356692 31 1 0 0.519465 5.425553 -3.314709 32 1 0 1.583637 4.128064 -2.718715 33 6 0 -1.741847 3.830510 -3.681198 34 1 0 -1.565930 3.443075 -4.692368 35 1 0 -2.636802 3.332620 -3.285539 36 1 0 -1.963490 4.904762 -3.758311 37 35 0 -3.872877 -2.145757 -1.940664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533089 0.000000 3 C 2.560517 1.532602 0.000000 4 H 3.515239 2.188386 1.096624 0.000000 5 H 2.820017 2.182565 1.097403 1.771363 0.000000 6 H 2.836096 2.182461 1.097173 1.771861 1.769206 7 H 2.162078 1.099929 2.161867 2.513141 3.082387 8 H 2.162315 1.099868 2.162991 2.500368 2.536506 9 C 1.534250 2.568583 3.937781 4.750868 4.255633 10 H 2.174340 2.794475 4.230785 4.905394 4.464011 11 H 2.152228 2.802672 4.223058 4.916374 4.780004 12 C 2.544559 3.925385 5.104757 6.039611 5.246143 13 C 3.874929 5.111138 6.414330 7.282264 6.580964 14 H 4.672480 6.017921 7.227810 8.152890 7.298442 15 C 4.597947 5.580906 7.006157 7.755126 7.371806 16 H 4.807698 5.818506 7.170012 7.940188 7.619992 17 H 5.616028 6.580659 8.026701 8.756383 8.355458 18 H 4.334432 5.052361 6.546361 7.180405 7.000765 19 H 2.691272 4.154510 5.124648 6.121557 5.036262 20 H 1.098022 2.174816 2.805942 3.818585 3.150488 21 H 1.101137 2.160287 2.785381 3.788042 2.595983 22 H 2.844743 4.261575 5.270162 6.251323 5.500525 23 O 3.469380 4.787493 5.476751 6.479733 5.740246 24 C 4.481318 5.603656 6.300512 7.212990 6.730882 25 C 4.361483 5.136654 5.912465 6.666329 6.569513 26 H 5.420707 6.085296 6.821144 7.499082 7.539818 27 H 4.049266 4.795194 5.813901 6.531245 6.495820 28 H 3.946940 4.511845 5.093578 5.798349 5.809428 29 C 5.422973 6.453785 6.835533 7.734951 7.220240 30 H 5.884594 7.051184 7.389605 8.352446 7.631824 31 H 6.319507 7.245778 7.634028 8.464180 8.107563 32 H 5.081856 5.965388 6.134143 6.999969 6.519427 33 C 5.575205 6.783294 7.650689 8.566770 8.052085 34 H 5.969928 7.305564 8.112652 9.093072 8.382248 35 H 5.397675 6.589438 7.638961 8.524621 8.061203 36 H 6.484716 7.589163 8.426407 9.291166 8.904309 37 Br 4.900145 5.832878 7.146503 7.876244 7.117377 6 7 8 9 10 6 H 0.000000 7 H 2.520914 0.000000 8 H 3.082568 1.756604 0.000000 9 C 4.264191 2.794608 2.797253 0.000000 10 H 4.794424 3.099111 2.571780 1.101774 0.000000 11 H 4.435783 2.578914 3.138931 1.099609 1.764171 12 C 5.277064 4.225648 4.208687 1.530829 2.164670 13 C 6.645344 5.288260 5.225530 2.550859 2.772062 14 H 7.403887 6.265844 6.162337 3.506255 3.754264 15 C 7.220548 5.469579 5.677826 3.117783 3.269365 16 H 7.223134 5.587839 6.101193 3.472838 3.908997 17 H 8.284537 6.482335 6.582603 4.114791 4.100516 18 H 6.848829 4.831269 5.048701 2.829375 2.793078 19 H 5.321775 4.697509 4.399166 2.180350 2.640279 20 H 2.637843 2.528444 3.077322 2.144745 3.064511 21 H 3.160605 3.068123 2.512917 2.162867 2.541140 22 H 5.180931 4.425392 4.815785 2.230211 3.167832 23 O 5.090192 4.882186 5.575889 3.381206 4.433091 24 C 5.794257 5.447730 6.448916 4.271111 5.329313 25 C 5.416415 4.691555 5.991662 4.115229 5.130201 26 H 6.267845 5.526855 6.938913 5.134195 6.106114 27 H 5.510797 4.295590 5.506336 3.477313 4.387911 28 H 4.496048 4.037081 5.465645 4.060959 5.088734 29 C 6.123942 6.331616 7.411694 5.546759 6.638067 30 H 6.703188 7.068799 7.973272 6.012577 7.077545 31 H 6.877511 6.992790 8.217057 6.370052 7.453461 32 H 5.321683 5.871680 6.989263 5.498198 6.597934 33 C 7.243233 6.611200 7.503070 4.999534 5.934666 34 H 7.714146 7.277748 8.000901 5.441396 6.345540 35 H 7.375028 6.388969 7.183268 4.544345 5.360466 36 H 7.948788 7.302373 8.344094 5.921193 6.853874 37 Br 7.693389 6.202876 5.490244 3.675696 3.108868 11 12 13 14 15 11 H 0.000000 12 C 2.166747 0.000000 13 C 2.879195 1.441885 0.000000 14 H 3.901207 2.138784 1.087659 0.000000 15 C 2.910824 2.562197 1.507345 2.184274 0.000000 16 H 3.053388 2.871710 2.125514 2.613341 1.100598 17 H 3.957540 3.473292 2.160943 2.453681 1.092032 18 H 2.425790 2.850144 2.173941 3.087432 1.093333 19 H 3.072895 1.097744 2.099456 2.394981 3.485721 20 H 2.472240 2.754263 4.146069 4.836448 4.836970 21 H 3.061977 2.752047 4.088895 4.726391 5.090933 22 H 2.487218 1.246309 2.175610 2.590757 2.988057 23 O 3.464520 2.685575 3.584871 3.798081 4.230481 24 C 4.013749 3.706407 4.316560 4.522577 4.543056 25 C 3.497919 4.059580 4.662741 5.162681 4.505918 26 H 4.415890 5.073483 5.518881 5.967350 5.157686 27 H 2.706496 3.524165 3.952167 4.587341 3.581918 28 H 3.481945 4.307155 5.169212 5.767017 5.146968 29 C 5.353093 5.031339 5.762142 5.866626 6.086535 30 H 5.982282 5.271470 5.951212 5.867406 6.452866 31 H 6.030734 5.909090 6.516056 6.623875 6.637954 32 H 5.346699 5.213897 6.164251 6.383194 6.574483 33 C 4.717569 4.121081 4.217384 4.166990 4.235929 34 H 5.358518 4.327698 4.376707 4.066820 4.660124 35 H 4.208518 3.648348 3.449531 3.454798 3.243356 36 H 5.504095 5.152677 5.177319 5.136076 4.976166 37 Br 4.254780 3.170097 2.379017 2.646803 3.049491 16 17 18 19 20 16 H 0.000000 17 H 1.775917 0.000000 18 H 1.770853 1.776673 0.000000 19 H 3.852606 4.257435 3.839980 0.000000 20 H 4.805546 5.900463 4.712210 2.926851 0.000000 21 H 5.413128 6.030682 4.950791 2.445775 1.757973 22 H 2.818771 3.942944 3.410836 1.811901 2.545997 23 O 3.758608 5.157606 4.664756 2.962370 2.703136 24 C 3.768899 5.411388 4.975388 4.206210 3.650780 25 C 3.690550 5.440375 4.627036 4.810027 3.602414 26 H 4.218911 5.990531 5.279129 5.857110 4.661675 27 H 2.811133 4.526426 3.593554 4.442913 3.539009 28 H 4.479515 6.159035 5.111685 4.964202 3.095174 29 C 5.301840 6.933512 6.519124 5.329072 4.425456 30 H 5.724807 7.226408 7.018667 5.386325 4.920026 31 H 5.737805 7.431344 7.053064 6.309141 5.326559 32 H 5.882845 7.509366 6.876800 5.437850 4.008380 33 C 3.318887 4.856960 4.909912 4.674897 4.915831 34 H 3.881666 5.177388 5.476041 4.657535 5.323112 35 H 2.285236 3.799816 3.965931 4.356003 4.929871 36 H 3.954254 5.511825 5.598675 5.759059 5.777634 37 Br 4.087582 3.050966 3.217991 3.274484 5.588249 21 22 23 24 25 21 H 0.000000 22 H 3.198219 0.000000 23 O 3.833199 1.475877 0.000000 24 C 5.038657 2.482389 1.384290 0.000000 25 C 5.193576 3.056925 2.437651 1.552329 0.000000 26 H 6.281157 4.072439 3.395152 2.224931 1.099812 27 H 4.950282 2.764997 2.719937 2.188140 1.097562 28 H 4.817584 3.390678 2.704040 2.185575 1.097566 29 C 5.879295 3.793986 2.381352 1.551948 2.513965 30 H 6.162815 4.055094 2.648186 2.184147 3.476480 31 H 6.866030 4.673413 3.353719 2.225257 2.766539 32 H 5.525021 4.047593 2.624696 2.180831 2.771646 33 C 6.080862 3.028362 2.432356 1.553081 2.518814 34 H 6.295926 3.276283 2.655231 2.182409 3.478003 35 H 5.942802 2.783578 2.755981 2.192328 2.745526 36 H 7.065414 4.071505 3.389919 2.226684 2.813327 37 Br 4.804334 4.306958 5.758798 6.647030 6.905638 26 27 28 29 30 26 H 0.000000 27 H 1.776103 0.000000 28 H 1.778565 1.772599 0.000000 29 C 2.788959 3.478903 2.751047 0.000000 30 H 3.793146 4.331970 3.766550 1.097475 0.000000 31 H 2.588569 3.788823 3.091651 1.099668 1.780137 32 H 3.161558 3.770799 2.554562 1.097218 1.771653 33 C 2.771930 2.782432 3.481000 2.513931 2.748817 34 H 3.799569 3.768704 4.329508 2.789496 2.572760 35 H 3.074832 2.555932 3.766352 3.480035 3.775816 36 H 2.617317 3.195636 3.812542 2.751233 3.064965 37 Br 7.783426 6.107560 7.272644 8.052126 8.184667 31 32 33 34 35 31 H 0.000000 32 H 1.780772 0.000000 33 C 2.791417 3.474731 0.000000 34 H 3.190147 3.779456 1.097050 0.000000 35 H 3.787247 4.331989 1.097900 1.771479 0.000000 36 H 2.575476 3.777054 1.099587 1.779620 1.774399 37 Br 8.860327 8.351032 6.579248 6.642961 5.774876 36 37 36 H 0.000000 37 Br 7.527245 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421619 2.318670 -0.280487 2 6 0 -0.449432 3.613496 0.539886 3 6 0 -1.242222 4.739616 -0.132577 4 1 0 -1.228279 5.657318 0.467602 5 1 0 -0.826628 4.980415 -1.119284 6 1 0 -2.290805 4.451645 -0.278643 7 1 0 -0.880174 3.406841 1.530643 8 1 0 0.581410 3.950855 0.722264 9 6 0 0.365083 1.182361 0.385716 10 1 0 1.392490 1.513043 0.607054 11 1 0 -0.105107 0.953573 1.353041 12 6 0 0.408519 -0.078236 -0.481721 13 6 0 1.235007 -1.176417 -0.045888 14 1 0 1.346291 -1.978405 -0.772133 15 6 0 1.183648 -1.656248 1.382122 16 1 0 0.184161 -2.078581 1.566449 17 1 0 1.923375 -2.437761 1.568062 18 1 0 1.338835 -0.846691 2.100393 19 1 0 0.614722 0.172356 -1.530399 20 1 0 -1.443027 1.960755 -0.465618 21 1 0 0.013263 2.528686 -1.270070 22 1 0 -0.764657 -0.491351 -0.560970 23 8 0 -2.186204 -0.593753 -0.944286 24 6 0 -3.078985 -1.287207 -0.145335 25 6 0 -3.208712 -0.657568 1.267624 26 1 0 -3.925699 -1.189580 1.909869 27 1 0 -2.235136 -0.662161 1.774350 28 1 0 -3.536393 0.386565 1.183577 29 6 0 -4.473939 -1.243883 -0.824136 30 1 0 -4.421940 -1.715572 -1.813710 31 1 0 -5.252380 -1.755425 -0.239649 32 1 0 -4.781159 -0.200501 -0.968561 33 6 0 -2.666841 -2.775776 0.017025 34 1 0 -2.518672 -3.227947 -0.971461 35 1 0 -1.717641 -2.852707 0.563362 36 1 0 -3.414168 -3.372587 0.559621 37 35 0 3.529541 -0.579303 -0.241568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5007368 0.2619848 0.1864284 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1131.0730140210 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999923 -0.002533 -0.001075 -0.012094 Ang= -1.42 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= 21242763. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2654. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2258 1011. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 2654. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2655 2386. Error on total polarization charges = 0.01007 SCF Done: E(RB3LYP) = -3080.64297035 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0068 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 -0.000131873 0.000597408 -0.000099777 2 6 -0.000040895 0.000325325 0.000017433 3 6 0.000025258 -0.000005772 -0.000039175 4 1 -0.000005456 0.000082829 0.000002098 5 1 -0.000012694 -0.000041527 0.000066732 6 1 0.000000784 -0.000026908 -0.000076567 7 1 -0.000005591 -0.000018624 0.000041317 8 1 -0.000007352 -0.000017200 -0.000035754 9 6 0.000278134 0.000246884 -0.000071382 10 1 0.000205389 -0.000429173 -0.000325844 11 1 -0.000370661 -0.000471920 0.000518790 12 6 0.000777508 0.000287675 0.000212146 13 6 -0.000200059 0.000325375 0.000371517 14 1 -0.000007291 -0.000168426 0.000098695 15 6 -0.000300112 -0.000128534 -0.000353290 16 1 -0.000119608 0.000114774 0.000014435 17 1 -0.000182055 0.000225170 0.000138239 18 1 0.000281282 -0.000526558 -0.000354845 19 1 -0.000158471 -0.000228667 -0.000071247 20 1 0.000289256 -0.000705274 -0.000758912 21 1 -0.000129857 -0.000298200 0.000310212 22 1 -0.000092181 -0.000175690 0.000310659 23 8 0.000562675 0.000280924 0.000395817 24 6 0.000137218 -0.000277137 -0.000007535 25 6 -0.000191429 0.000261422 -0.000136183 26 1 0.000059835 0.000010613 0.000042375 27 1 -0.000043705 -0.000040129 0.000041187 28 1 -0.000786749 0.000078061 -0.000120371 29 6 -0.000086485 0.000063710 0.000050525 30 1 0.000061453 -0.000054026 -0.000008410 31 1 0.000002301 0.000013316 -0.000068656 32 1 0.000056148 0.000103991 0.000045363 33 6 -0.000085628 -0.000149888 0.000121773 34 1 0.000133616 -0.000026374 -0.000168416 35 1 0.000046961 0.000063661 -0.000266846 36 1 -0.000078993 -0.000037575 0.000098773 37 35 0.000119326 0.000746466 0.000065128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786749 RMS 0.000256881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002190360 RMS 0.000402231 Search for a saddle point. Step number 17 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03207 -0.00267 0.00192 0.00234 0.00255 Eigenvalues --- 0.00271 0.00365 0.00478 0.00585 0.00728 Eigenvalues --- 0.01535 0.02101 0.02456 0.02690 0.02950 Eigenvalues --- 0.03279 0.03364 0.03612 0.03890 0.03982 Eigenvalues --- 0.04002 0.04047 0.04154 0.04278 0.04539 Eigenvalues --- 0.04578 0.04590 0.04629 0.04716 0.04722 Eigenvalues --- 0.04766 0.04864 0.04924 0.05347 0.05928 Eigenvalues --- 0.06213 0.06363 0.06555 0.06696 0.07123 Eigenvalues --- 0.07374 0.07506 0.07690 0.08123 0.09685 Eigenvalues --- 0.09926 0.10639 0.11145 0.11473 0.11848 Eigenvalues --- 0.11980 0.12274 0.12347 0.12493 0.12576 Eigenvalues --- 0.13267 0.13551 0.13626 0.13917 0.14349 Eigenvalues --- 0.14582 0.15663 0.15841 0.16137 0.16733 Eigenvalues --- 0.17331 0.17786 0.18183 0.20070 0.20325 Eigenvalues --- 0.22700 0.24224 0.24366 0.25625 0.27851 Eigenvalues --- 0.28445 0.29454 0.31194 0.31938 0.32266 Eigenvalues --- 0.32413 0.32621 0.32701 0.32738 0.32883 Eigenvalues --- 0.32961 0.33036 0.33115 0.33233 0.33267 Eigenvalues --- 0.33334 0.33351 0.33468 0.33515 0.33718 Eigenvalues --- 0.33811 0.33897 0.33989 0.34116 0.34281 Eigenvalues --- 0.34478 0.38603 0.44810 0.78827 1.66689 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D44 1 -0.67005 0.42434 0.38216 -0.14741 -0.12184 D62 D54 D61 D38 R14 1 -0.11806 -0.10988 -0.10579 -0.10452 -0.10366 RFO step: Lambda0=4.069559725D-06 Lambda=-4.77115379D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.27622299 RMS(Int)= 0.03178896 Iteration 2 RMS(Cart)= 0.17590925 RMS(Int)= 0.00821607 Iteration 3 RMS(Cart)= 0.01449656 RMS(Int)= 0.00057052 Iteration 4 RMS(Cart)= 0.00005889 RMS(Int)= 0.00056921 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89712 -0.00010 0.00000 -0.00184 -0.00183 2.89529 R2 2.89931 -0.00013 0.00000 0.00087 0.00086 2.90018 R3 2.07496 -0.00014 0.00000 -0.00008 -0.00008 2.07488 R4 2.08085 0.00005 0.00000 0.00141 0.00141 2.08226 R5 2.89620 -0.00002 0.00000 0.00013 0.00012 2.89632 R6 2.07856 -0.00001 0.00000 -0.00019 -0.00019 2.07838 R7 2.07845 0.00000 0.00000 0.00050 0.00050 2.07895 R8 2.07232 -0.00002 0.00000 -0.00013 -0.00013 2.07219 R9 2.07379 0.00002 0.00000 0.00042 0.00042 2.07421 R10 2.07336 -0.00000 0.00000 -0.00011 -0.00011 2.07324 R11 2.08205 0.00011 0.00000 0.00041 0.00041 2.08246 R12 2.07796 -0.00001 0.00000 -0.00090 -0.00090 2.07706 R13 2.89285 -0.00045 0.00000 -0.00497 -0.00497 2.88788 R14 2.72477 0.00041 0.00000 0.00359 0.00359 2.72836 R15 2.07444 0.00009 0.00000 0.00197 0.00197 2.07641 R16 2.35518 -0.00005 0.00000 0.02332 0.02333 2.37851 R17 2.05538 -0.00009 0.00000 -0.00091 -0.00091 2.05446 R18 2.84847 0.00023 0.00000 0.04063 0.03935 2.88782 R19 4.49569 -0.00035 0.00000 -0.03371 -0.03263 4.46306 R20 2.07983 0.00010 0.00000 -0.00478 -0.00478 2.07505 R21 2.06364 0.00007 0.00000 -0.00077 -0.00077 2.06287 R22 2.06610 -0.00010 0.00000 -0.00541 -0.00440 2.06170 R23 6.08112 -0.00048 0.00000 0.07436 0.07385 6.15497 R24 2.78900 0.00007 0.00000 -0.02540 -0.02541 2.76359 R25 2.61593 0.00013 0.00000 0.00310 0.00310 2.61903 R26 2.93348 0.00011 0.00000 0.00025 0.00025 2.93372 R27 2.93276 0.00010 0.00000 -0.00202 -0.00202 2.93074 R28 2.93490 0.00007 0.00000 0.00264 0.00264 2.93754 R29 2.07834 -0.00001 0.00000 -0.00148 -0.00148 2.07687 R30 2.07409 0.00006 0.00000 0.00004 0.00004 2.07413 R31 2.07410 -0.00069 0.00000 -0.00708 -0.00708 2.06701 R32 2.07393 0.00005 0.00000 -0.00026 -0.00026 2.07367 R33 2.07807 -0.00000 0.00000 -0.00007 -0.00007 2.07800 R34 2.07344 0.00005 0.00000 0.00102 0.00102 2.07447 R35 2.07312 0.00018 0.00000 0.00254 0.00254 2.07566 R36 2.07473 -0.00016 0.00000 0.00020 0.00020 2.07493 R37 2.07792 -0.00002 0.00000 0.00021 0.00021 2.07813 A1 1.98501 0.00013 0.00000 0.00952 0.00942 1.99443 A2 1.92693 0.00002 0.00000 0.00588 0.00580 1.93272 A3 1.90390 0.00007 0.00000 -0.00256 -0.00251 1.90139 A4 1.88470 0.00015 0.00000 0.00526 0.00516 1.88986 A5 1.90602 -0.00025 0.00000 -0.01615 -0.01612 1.88990 A6 1.85254 -0.00015 0.00000 -0.00298 -0.00296 1.84957 A7 1.97706 -0.00019 0.00000 -0.00434 -0.00432 1.97273 A8 1.90755 0.00003 0.00000 -0.00020 -0.00021 1.90734 A9 1.90793 0.00008 0.00000 0.00367 0.00366 1.91159 A10 1.90784 0.00008 0.00000 0.00219 0.00218 1.91002 A11 1.90943 0.00003 0.00000 -0.00127 -0.00127 1.90816 A12 1.84970 -0.00003 0.00000 0.00026 0.00026 1.84996 A13 1.94784 0.00002 0.00000 0.00208 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0.00003 0.00000 -0.00013 -0.00061 2.10453 A33 1.91433 0.00003 0.00000 0.00206 0.00339 1.91772 A34 1.98377 -0.00005 0.00000 -0.00705 -0.00600 1.97777 A35 1.60227 -0.00007 0.00000 0.01510 0.01509 1.61736 A36 1.76266 0.00000 0.00000 -0.01104 -0.01257 1.75008 A37 1.88784 0.00019 0.00000 -0.00012 0.00157 1.88941 A38 1.94555 0.00039 0.00000 0.00799 0.00661 1.95216 A39 1.96258 -0.00035 0.00000 -0.03704 -0.03783 1.92475 A40 1.88812 -0.00020 0.00000 0.00854 0.00834 1.89646 A41 1.87864 0.00000 0.00000 0.00870 0.00837 1.88701 A42 1.89853 -0.00004 0.00000 0.01345 0.01403 1.91256 A43 1.24511 0.00014 0.00000 -0.04708 -0.04860 1.19651 A44 2.10140 -0.00096 0.00000 0.01142 0.01142 2.11282 A45 1.95632 0.00049 0.00000 0.01759 0.01750 1.97383 A46 1.88943 -0.00009 0.00000 -0.00242 -0.00259 1.88685 A47 1.94908 -0.00027 0.00000 -0.00468 -0.00460 1.94448 A48 1.88776 0.00023 0.00000 0.01127 0.01117 1.89893 A49 1.89208 -0.00039 0.00000 -0.02026 -0.02020 1.87188 A50 1.88705 0.00005 0.00000 -0.00137 -0.00132 1.88573 A51 1.97122 -0.00002 0.00000 -0.00467 -0.00468 1.96654 A52 1.92240 -0.00007 0.00000 0.00012 0.00011 1.92251 A53 1.91890 0.00044 0.00000 0.01515 0.01514 1.93404 A54 1.88246 0.00001 0.00000 -0.00092 -0.00092 1.88154 A55 1.88627 -0.00017 0.00000 -0.00093 -0.00094 1.88533 A56 1.87985 -0.00023 0.00000 -0.00937 -0.00938 1.87047 A57 1.91750 -0.00003 0.00000 -0.00402 -0.00402 1.91348 A58 1.97231 0.00005 0.00000 0.00059 0.00058 1.97290 A59 1.91324 0.00010 0.00000 0.00660 0.00659 1.91984 A60 1.88900 -0.00002 0.00000 -0.00063 -0.00063 1.88837 A61 1.87893 -0.00004 0.00000 -0.00155 -0.00154 1.87739 A62 1.89031 -0.00007 0.00000 -0.00115 -0.00116 1.88915 A63 1.91420 -0.00015 0.00000 0.00751 0.00751 1.92171 A64 1.92689 0.00030 0.00000 -0.00137 -0.00138 1.92551 A65 1.97299 -0.00003 0.00000 -0.00332 -0.00332 1.96967 A66 1.87835 -0.00007 0.00000 0.00198 0.00197 1.88032 A67 1.88884 0.00006 0.00000 -0.00347 -0.00346 1.88537 A68 1.87969 -0.00012 0.00000 -0.00129 -0.00129 1.87840 A69 0.74172 -0.00000 0.00000 -0.01495 -0.01569 0.72603 A70 2.89277 -0.00088 0.00000 -0.03546 -0.03540 2.85737 A71 2.92312 0.00219 0.00000 0.09526 0.09572 3.01884 D1 -3.13779 -0.00021 0.00000 -0.00819 -0.00821 3.13718 D2 -1.00600 -0.00021 0.00000 -0.00850 -0.00851 -1.01452 D3 1.01127 -0.00017 0.00000 -0.00626 -0.00628 1.00500 D4 -1.01613 0.00010 0.00000 0.00975 0.00977 -1.00636 D5 1.11566 0.00010 0.00000 0.00944 0.00946 1.12513 D6 3.13294 0.00014 0.00000 0.01168 0.01170 -3.13854 D7 1.01317 -0.00003 0.00000 0.00800 0.00800 1.02117 D8 -3.13822 -0.00002 0.00000 0.00770 0.00770 -3.13053 D9 -1.12095 0.00001 0.00000 0.00993 0.00994 -1.11101 D10 -0.97552 -0.00045 0.00000 -0.17404 -0.17393 -1.14945 D11 1.05232 -0.00029 0.00000 -0.16613 -0.16605 0.88627 D12 -3.10972 -0.00032 0.00000 -0.15584 -0.15597 3.01749 D13 -3.12051 -0.00067 0.00000 -0.19183 -0.19175 2.97093 D14 -1.09267 -0.00052 0.00000 -0.18391 -0.18387 -1.27654 D15 1.02848 -0.00054 0.00000 -0.17363 -0.17379 0.85468 D16 1.15553 -0.00045 0.00000 -0.18272 -0.18263 0.97289 D17 -3.09982 -0.00030 0.00000 -0.17480 -0.17476 3.00861 D18 -0.97867 -0.00032 0.00000 -0.16452 -0.16468 -1.14335 D19 -3.12262 -0.00005 0.00000 -0.01373 -0.01373 -3.13635 D20 -1.02503 -0.00006 0.00000 -0.01401 -0.01402 -1.03905 D21 1.06156 -0.00008 0.00000 -0.01610 -0.01610 1.04546 D22 1.02894 -0.00002 0.00000 -0.01209 -0.01209 1.01685 D23 3.12653 -0.00003 0.00000 -0.01237 -0.01237 3.11415 D24 -1.07007 -0.00005 0.00000 -0.01446 -0.01446 -1.08453 D25 -0.98934 -0.00005 0.00000 -0.01292 -0.01291 -1.00225 D26 1.10825 -0.00006 0.00000 -0.01320 -0.01320 1.09505 D27 -3.08834 -0.00008 0.00000 -0.01529 -0.01529 -3.10363 D28 3.02668 -0.00013 0.00000 -0.00676 -0.00662 3.02006 D29 0.76506 -0.00033 0.00000 -0.00327 -0.00308 0.76198 D30 -1.13904 -0.00050 0.00000 -0.03062 -0.03085 -1.16989 D31 0.88732 0.00031 0.00000 0.01772 0.01785 0.90517 D32 -1.37429 0.00011 0.00000 0.02121 0.02139 -1.35290 D33 3.00478 -0.00006 0.00000 -0.00614 -0.00638 2.99841 D34 -1.14902 0.00010 0.00000 0.00724 0.00730 -1.14172 D35 2.87255 -0.00010 0.00000 0.01073 0.01084 2.88339 D36 0.96844 -0.00027 0.00000 -0.01662 -0.01692 0.95152 D37 -2.98540 0.00010 0.00000 0.03473 0.03450 -2.95090 D38 0.82259 0.00009 0.00000 0.04234 0.04146 0.86405 D39 -1.21162 0.00005 0.00000 0.05564 0.05604 -1.15558 D40 -0.72195 -0.00005 0.00000 0.02814 0.02821 -0.69374 D41 3.08604 -0.00006 0.00000 0.03575 0.03518 3.12121 D42 1.05183 -0.00010 0.00000 0.04906 0.04976 1.10158 D43 1.19325 0.00016 0.00000 0.06016 0.06034 1.25359 D44 -1.28195 0.00015 0.00000 0.06778 0.06730 -1.21465 D45 2.96702 0.00010 0.00000 0.08108 0.08189 3.04891 D46 -1.47337 -0.00180 0.00000 -0.15032 -0.15240 -1.62576 D47 0.82818 -0.00190 0.00000 -0.18229 -0.18106 0.64712 D48 2.84561 -0.00127 0.00000 -0.14742 -0.14658 2.69902 D49 1.14678 -0.00004 0.00000 0.11332 0.11367 1.26045 D50 -3.06275 0.00006 0.00000 0.12843 0.12892 -2.93383 D51 -0.92536 0.00004 0.00000 0.12488 0.12462 -0.80074 D52 -1.33499 -0.00008 0.00000 0.11706 0.11725 -1.21774 D53 0.73867 0.00002 0.00000 0.13217 0.13249 0.87116 D54 2.87606 0.00001 0.00000 0.12862 0.12819 3.00425 D55 -3.02619 0.00001 0.00000 0.10703 0.10766 -2.91853 D56 -0.95253 0.00012 0.00000 0.12214 0.12290 -0.82963 D57 1.18486 0.00010 0.00000 0.11859 0.11860 1.30346 D58 1.79495 -0.00005 0.00000 -0.03678 -0.03537 1.75958 D59 -2.44410 -0.00004 0.00000 -0.02584 -0.02442 -2.46853 D60 -0.44519 -0.00011 0.00000 -0.03099 -0.02881 -0.47400 D61 -0.78900 0.00001 0.00000 -0.04684 -0.04308 -0.83208 D62 -2.86652 -0.00002 0.00000 -0.03037 -0.02823 -2.89475 D63 1.37471 0.00024 0.00000 -0.05231 -0.05053 1.32418 D64 0.66257 0.00023 0.00000 0.07793 0.07961 0.74218 D65 1.08330 -0.00156 0.00000 -0.35040 -0.35042 0.73289 D66 -3.11921 -0.00104 0.00000 -0.32739 -0.32740 2.83658 D67 -1.04375 -0.00120 0.00000 -0.33340 -0.33337 -1.37712 D68 3.12750 0.00020 0.00000 -0.01996 -0.01985 3.10765 D69 -1.04974 0.00016 0.00000 -0.02422 -0.02411 -1.07385 D70 1.01917 0.00011 0.00000 -0.02635 -0.02624 0.99293 D71 1.04583 -0.00013 0.00000 -0.03490 -0.03499 1.01084 D72 -3.13141 -0.00017 0.00000 -0.03916 -0.03925 3.11253 D73 -1.06249 -0.00022 0.00000 -0.04130 -0.04138 -1.10387 D74 -0.99636 -0.00010 0.00000 -0.02848 -0.02850 -1.02486 D75 1.10959 -0.00014 0.00000 -0.03274 -0.03276 1.07683 D76 -3.10468 -0.00018 0.00000 -0.03487 -0.03489 -3.13958 D77 1.05296 -0.00039 0.00000 -0.03897 -0.03894 1.01402 D78 -3.11866 -0.00040 0.00000 -0.04223 -0.04220 3.12233 D79 -1.00843 -0.00038 0.00000 -0.03864 -0.03860 -1.04703 D80 -3.10678 0.00029 0.00000 -0.01252 -0.01254 -3.11932 D81 -0.99521 0.00028 0.00000 -0.01578 -0.01580 -1.01101 D82 1.11501 0.00030 0.00000 -0.01218 -0.01220 1.10282 D83 -1.06134 -0.00003 0.00000 -0.03114 -0.03116 -1.09250 D84 1.05023 -0.00004 0.00000 -0.03440 -0.03442 1.01580 D85 -3.12274 -0.00002 0.00000 -0.03081 -0.03082 3.12963 D86 -0.92730 0.00005 0.00000 -0.10615 -0.10610 -1.03340 D87 1.13961 0.00006 0.00000 -0.09991 -0.09986 1.03975 D88 -3.03677 0.00010 0.00000 -0.10482 -0.10476 -3.14153 D89 -3.09097 -0.00011 0.00000 -0.11107 -0.11109 3.08113 D90 -1.02406 -0.00010 0.00000 -0.10483 -0.10485 -1.12891 D91 1.08274 -0.00006 0.00000 -0.10973 -0.10975 0.97299 D92 1.14957 -0.00019 0.00000 -0.11278 -0.11281 1.03676 D93 -3.06670 -0.00018 0.00000 -0.10654 -0.10657 3.10991 D94 -0.95990 -0.00014 0.00000 -0.11144 -0.11147 -1.07138 Item Value Threshold Converged? Maximum Force 0.002190 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 2.009345 0.001800 NO RMS Displacement 0.431197 0.001200 NO Predicted change in Energy=-4.614117D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236717 -0.188228 -0.268249 2 6 0 0.786397 -0.074496 1.157341 3 6 0 2.301947 -0.289485 1.234511 4 1 0 2.671419 -0.208739 2.263785 5 1 0 2.578074 -1.283188 0.858900 6 1 0 2.836671 0.451344 0.627141 7 1 0 0.535990 0.915732 1.565226 8 1 0 0.281367 -0.805930 1.805605 9 6 0 -1.280366 0.016272 -0.377632 10 1 0 -1.806679 -0.801624 0.140467 11 1 0 -1.568473 0.944396 0.135865 12 6 0 -1.698911 0.058833 -1.846784 13 6 0 -3.100358 0.092059 -2.192271 14 1 0 -3.316466 -0.065854 -3.245984 15 6 0 -4.042008 1.093846 -1.525170 16 1 0 -3.818343 2.093000 -1.921934 17 1 0 -5.089681 0.863964 -1.728096 18 1 0 -3.873601 1.111276 -0.447382 19 1 0 -1.187330 -0.734637 -2.408943 20 1 0 0.730232 0.532187 -0.933832 21 1 0 0.480674 -1.185991 -0.667122 22 1 0 -1.187065 1.114075 -2.303612 23 8 0 -0.218309 2.143757 -2.677735 24 6 0 -0.584195 3.478800 -2.745540 25 6 0 -1.498014 3.920121 -1.570677 26 1 0 -1.756109 4.987595 -1.612572 27 1 0 -2.434387 3.347666 -1.584308 28 1 0 -1.015003 3.726260 -0.608620 29 6 0 0.708843 4.334792 -2.721786 30 1 0 1.355427 4.049427 -3.561218 31 1 0 0.511636 5.414326 -2.791798 32 1 0 1.266582 4.146774 -1.795151 33 6 0 -1.345084 3.792375 -4.064298 34 1 0 -0.713135 3.554356 -4.930586 35 1 0 -2.253894 3.180265 -4.135014 36 1 0 -1.646958 4.846909 -4.142824 37 35 0 -4.130806 -1.937829 -1.563310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532120 0.000000 3 C 2.556113 1.532667 0.000000 4 H 3.512746 2.189873 1.096555 0.000000 5 H 2.819815 2.181769 1.097623 1.771117 0.000000 6 H 2.823214 2.182028 1.097113 1.772461 1.768951 7 H 2.161000 1.099829 2.163452 2.512464 3.082897 8 H 2.164351 1.100134 2.162315 2.505776 2.529603 9 C 1.534707 2.576022 3.940236 4.758604 4.255017 10 H 2.172274 2.878679 4.282526 4.991328 4.469241 11 H 2.169068 2.761696 4.208281 4.882053 4.762223 12 C 2.509874 3.901192 5.061874 6.005677 5.235871 13 C 3.862188 5.133664 6.408847 7.297967 6.591324 14 H 4.637563 6.018541 7.189674 8.138349 7.285436 15 C 4.640156 5.645740 7.055155 7.818120 7.426949 16 H 4.937833 5.948412 7.286792 8.058241 7.748925 17 H 5.622169 6.613225 8.046344 8.793206 8.372412 18 H 4.314570 5.069198 6.551968 7.206257 7.004566 19 H 2.628506 4.129136 5.064382 6.082836 5.015772 20 H 1.097978 2.178124 2.801275 3.813388 3.150237 21 H 1.101883 2.158137 2.781541 3.787426 2.595627 22 H 2.804613 4.157578 5.163478 6.123630 5.470341 23 O 3.383907 4.542894 5.251478 6.188972 5.663170 24 C 4.500885 5.453157 6.194400 7.020705 6.757845 25 C 4.645874 5.349541 6.326893 7.009619 7.042143 26 H 5.706812 6.305674 7.240254 7.850543 8.013491 27 H 4.622700 5.440706 6.603595 7.316084 7.248368 28 H 4.123818 4.561733 5.524988 6.109389 6.337065 29 C 5.167248 5.873284 6.290803 7.025047 6.919323 30 H 5.482051 6.292483 6.536137 7.334471 7.033427 31 H 6.150813 6.767449 7.207624 7.863996 7.902814 32 H 4.710021 5.173675 5.470944 6.117109 6.184536 33 C 5.723398 6.838232 7.618385 8.496225 8.086432 34 H 6.053639 7.244310 7.866020 8.796310 8.231163 35 H 5.701032 6.917070 7.850265 8.757207 8.258905 36 H 6.626701 7.631067 8.419746 9.233232 8.969182 37 Br 4.879912 5.920544 7.205911 7.994165 7.162732 6 7 8 9 10 6 H 0.000000 7 H 2.527606 0.000000 8 H 3.082060 1.756911 0.000000 9 C 4.260147 2.807646 2.807409 0.000000 10 H 4.833993 3.235329 2.670700 1.101991 0.000000 11 H 4.459792 2.544142 3.045255 1.099135 1.762200 12 C 5.181301 4.167838 4.243732 1.528202 2.168217 13 C 6.582286 5.293416 5.312764 2.571193 2.813173 14 H 7.289012 6.241208 6.245852 3.518507 3.780061 15 C 7.236123 5.526331 5.778822 3.178785 3.371030 16 H 7.313141 5.701444 6.253476 3.624776 4.084010 17 H 8.279158 6.518959 6.642570 4.129554 4.128415 18 H 6.827727 4.851115 5.100528 2.815807 2.876963 19 H 5.178507 4.635468 4.463694 2.167659 2.624418 20 H 2.623024 2.535769 3.081647 2.148961 3.060897 21 H 3.147492 3.066542 2.509691 2.151861 2.455998 22 H 5.021850 4.239831 4.767428 2.218846 3.166598 23 O 4.808261 4.481041 5.389866 3.308267 4.374980 24 C 5.678273 5.138758 6.310390 4.252146 5.305237 25 C 5.970956 4.795562 6.074623 4.087881 5.031716 26 H 6.832826 5.650857 7.028526 5.144460 6.049030 27 H 6.408060 4.965582 6.009924 3.726395 4.537121 28 H 5.204572 3.876887 5.296206 3.726632 4.657211 29 C 5.551948 5.486193 6.863455 5.301097 6.395554 30 H 5.716873 6.063988 7.316480 5.774856 6.872706 31 H 6.459576 6.262715 7.738263 6.178872 7.253330 32 H 4.689230 4.718636 6.202045 5.055428 6.138257 33 C 7.117525 6.595836 7.631874 5.277751 6.244833 34 H 7.288220 7.121673 8.085629 5.793892 6.773919 35 H 7.485919 6.738271 7.590010 5.007647 5.859623 36 H 7.885207 7.266446 8.429521 6.135643 7.090699 37 Br 7.684528 6.301550 5.665514 3.653677 3.097641 11 12 13 14 15 11 H 0.000000 12 C 2.175347 0.000000 13 C 2.914339 1.443787 0.000000 14 H 3.938653 2.142380 1.087175 0.000000 15 C 2.983245 2.581626 1.528170 2.198298 0.000000 16 H 3.258181 2.938618 2.142977 2.581790 1.098069 17 H 3.984937 3.487068 2.183736 2.512536 1.091624 18 H 2.383619 2.791996 2.163642 3.086780 1.091005 19 H 3.072534 1.098786 2.095245 2.383512 3.503368 20 H 2.568699 2.637856 4.055960 4.698880 4.841427 21 H 3.063061 2.773406 4.096741 4.724776 5.136979 22 H 2.474937 1.258656 2.172005 2.610488 2.959236 23 O 3.343315 2.688786 3.570903 3.847579 4.129333 24 C 3.961629 3.707632 4.255256 4.503369 4.374218 25 C 3.431063 3.876357 4.196183 4.690567 3.802868 26 H 4.409048 4.934656 5.109729 5.535350 4.516000 27 H 3.079693 3.380273 3.378182 3.897609 2.769051 28 H 2.932466 3.930751 4.479294 5.160673 4.114902 29 C 4.984689 4.984650 5.726359 5.986951 5.874198 30 H 5.644363 5.309718 6.114638 6.233899 6.481763 31 H 5.733964 5.870339 6.460067 6.700226 6.403637 32 H 4.692717 5.050553 5.972319 6.391830 6.129795 33 C 5.079592 4.356822 4.503089 4.409299 4.582862 34 H 5.763022 4.764480 5.018437 4.766669 5.360257 35 H 4.869222 3.909903 3.745366 3.529409 3.789694 36 H 5.791627 5.310383 5.340939 5.265626 5.164673 37 Br 4.214258 3.159293 2.361749 2.645531 3.033215 16 17 18 19 20 16 H 0.000000 17 H 1.778877 0.000000 18 H 1.772326 1.783323 0.000000 19 H 3.892935 4.271700 3.804099 0.000000 20 H 4.909381 5.883224 4.665540 2.730904 0.000000 21 H 5.550485 6.029663 4.928026 2.453548 1.756574 22 H 2.833302 3.952744 3.265437 1.851710 2.427122 23 O 3.678866 5.125422 4.404730 3.049000 2.556968 24 C 3.613653 5.307727 4.659066 4.269675 3.700342 25 C 2.974169 4.718575 3.846403 4.739830 4.104723 26 H 3.567520 5.303808 4.568073 5.805313 5.147159 27 H 1.898292 3.638686 2.892296 4.347456 4.285424 28 H 3.500149 5.103818 3.877592 4.813570 3.654273 29 C 5.114764 6.830589 6.046715 5.421480 4.202028 30 H 5.769121 7.419362 6.758065 5.539009 4.434524 31 H 5.525992 7.294656 6.575928 6.390838 5.228298 32 H 5.485484 7.154259 6.119821 5.497872 3.754302 33 C 3.687087 5.296738 5.163697 4.822751 4.973488 34 H 4.563975 6.053785 6.004690 4.997900 5.214486 35 H 2.920166 4.381803 4.528002 4.409460 5.115163 36 H 4.151058 5.791986 5.706941 5.862700 5.879242 37 Br 4.058796 2.965913 3.257068 3.290413 5.488799 21 22 23 24 25 21 H 0.000000 22 H 3.278682 0.000000 23 O 3.952008 1.462430 0.000000 24 C 5.216708 2.480057 1.385933 0.000000 25 C 5.550136 2.916810 2.453302 1.552460 0.000000 26 H 6.634022 3.975614 3.403941 2.221140 1.099031 27 H 5.467436 2.657469 2.748814 2.188349 1.097582 28 H 5.135239 3.118672 2.724017 2.193914 1.093817 29 C 5.895146 3.760632 2.379535 1.550881 2.523336 30 H 6.045708 4.081927 2.624646 2.180155 3.481537 31 H 6.933931 4.649309 3.352977 2.224690 2.786122 32 H 5.507131 3.933978 2.644983 2.185132 2.782940 33 C 6.297486 3.209093 2.431074 1.554479 2.501570 34 H 6.486386 3.616708 2.703698 2.190151 3.469699 35 H 6.210341 2.959949 2.709542 2.192637 2.773908 36 H 7.280330 4.186675 3.390362 2.225666 2.738075 37 Br 4.757538 4.304390 5.762718 6.581489 6.422401 26 27 28 29 30 26 H 0.000000 27 H 1.774888 0.000000 28 H 1.774296 1.763505 0.000000 29 C 2.780737 3.485423 2.794177 0.000000 30 H 3.789332 4.331666 3.800159 1.097338 0.000000 31 H 2.591397 3.795810 3.153801 1.099630 1.779590 32 H 3.142766 3.792124 2.605824 1.097760 1.770978 33 C 2.758342 2.744941 3.472036 2.513000 2.758971 34 H 3.761806 3.768688 4.335904 2.740420 2.529667 35 H 3.142761 2.562558 3.777355 3.479649 3.756578 36 H 2.536509 3.068188 3.761092 2.798466 3.160468 37 Br 7.321415 5.551102 6.534643 8.006875 8.362872 31 32 33 34 35 31 H 0.000000 32 H 1.780432 0.000000 33 C 2.774417 3.477848 0.000000 34 H 3.087712 3.755156 1.098393 0.000000 35 H 3.800449 4.336226 1.098005 1.773927 0.000000 36 H 2.608977 3.806636 1.099698 1.778563 1.773734 37 Br 8.781551 8.136827 6.844737 7.292676 6.027549 36 37 36 H 0.000000 37 Br 7.671770 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442752 2.348548 -0.312091 2 6 0 -0.736196 3.554305 0.586480 3 6 0 -1.525895 4.656503 -0.128084 4 1 0 -1.719321 5.510338 0.532208 5 1 0 -0.977465 5.029722 -1.002560 6 1 0 -2.493712 4.281121 -0.483156 7 1 0 -1.295063 3.219445 1.472573 8 1 0 0.209663 3.970378 0.964013 9 6 0 0.352733 1.229479 0.373630 10 1 0 1.365321 1.587264 0.620696 11 1 0 -0.124052 0.965443 1.328124 12 6 0 0.438827 0.010001 -0.543355 13 6 0 1.268496 -1.110903 -0.169530 14 1 0 1.421234 -1.849329 -0.952696 15 6 0 1.165539 -1.722768 1.227010 16 1 0 0.218358 -2.274493 1.291846 17 1 0 1.986460 -2.413191 1.429618 18 1 0 1.153121 -0.937250 1.984043 19 1 0 0.665709 0.324989 -1.571283 20 1 0 -1.374592 1.919016 -0.702901 21 1 0 0.126884 2.688393 -1.191958 22 1 0 -0.740285 -0.422497 -0.626152 23 8 0 -2.181603 -0.502131 -0.860589 24 6 0 -2.978935 -1.365063 -0.125456 25 6 0 -2.619357 -1.388801 1.384601 26 1 0 -3.277531 -2.049145 1.966513 27 1 0 -1.587694 -1.737258 1.522206 28 1 0 -2.681201 -0.384977 1.814658 29 6 0 -4.453236 -0.909597 -0.281073 30 1 0 -4.729082 -0.909845 -1.343174 31 1 0 -5.162118 -1.554672 0.257955 32 1 0 -4.570542 0.116333 0.091465 33 6 0 -2.868092 -2.824622 -0.648721 34 1 0 -3.173607 -2.872102 -1.702700 35 1 0 -1.829259 -3.174548 -0.585530 36 1 0 -3.492224 -3.530284 -0.081415 37 35 0 3.540772 -0.467094 -0.180804 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5062564 0.2659245 0.1883119 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1135.6140113962 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999454 -0.028446 -0.007221 -0.015173 Ang= -3.79 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= 20956347. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 424. Iteration 1 A*A^-1 deviation from orthogonality is 5.36D-15 for 2154 202. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 424. Iteration 1 A^-1*A deviation from orthogonality is 5.60D-11 for 2026 1996. Error on total polarization charges = 0.01049 SCF Done: E(RB3LYP) = -3080.64036450 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0068 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 0.000399212 -0.001999728 0.000382323 2 6 0.000306494 0.000267961 -0.000010987 3 6 0.000033491 -0.000292881 0.000059540 4 1 0.000000411 0.000123676 0.000061609 5 1 0.000029675 0.000069319 0.000089187 6 1 0.000017838 0.000064234 0.000043997 7 1 0.000185763 0.000057421 -0.000033879 8 1 -0.000176400 0.000096824 -0.000133897 9 6 0.000427584 -0.000734817 -0.000116368 10 1 -0.000281037 0.000226063 -0.000423924 11 1 0.000732701 0.000373623 -0.000503218 12 6 -0.002188098 0.001856970 -0.003466143 13 6 -0.007189137 0.006041994 0.006082655 14 1 0.000184040 -0.000409183 -0.000387867 15 6 0.007659276 -0.008352110 -0.004659735 16 1 -0.001015431 -0.000689057 -0.000202933 17 1 0.000421285 0.000040983 -0.000101405 18 1 -0.002038903 0.001031895 0.001599506 19 1 0.000070713 0.001145433 -0.000606951 20 1 -0.000718688 0.002092467 0.002118535 21 1 0.000428863 0.000094302 0.000337297 22 1 -0.000594144 -0.001178142 0.000756824 23 8 -0.000787934 0.000605895 -0.000931340 24 6 -0.000332730 -0.000368949 -0.001063708 25 6 -0.000330294 -0.000966749 -0.000093808 26 1 0.000217637 0.000136154 -0.000153209 27 1 0.002293845 0.002483601 -0.000082261 28 1 0.002184315 -0.000418105 0.001578985 29 6 -0.000233855 0.000728805 0.000980795 30 1 -0.000101417 -0.000012409 0.000043748 31 1 0.000043734 0.000181504 0.000012660 32 1 -0.000441277 -0.000155743 0.000089879 33 6 0.000409562 -0.000476713 -0.001257103 34 1 -0.000485676 -0.000466750 0.000320582 35 1 0.000192579 -0.000365878 0.000211823 36 1 0.000365961 0.000106662 -0.000257307 37 35 0.000310043 -0.000938570 -0.000283902 ------------------------------------------------------------------- Cartesian Forces: Max 0.008352110 RMS 0.001788086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016958873 RMS 0.002157299 Search for a saddle point. Step number 18 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03154 -0.00998 0.00216 0.00231 0.00270 Eigenvalues --- 0.00357 0.00498 0.00593 0.00633 0.00737 Eigenvalues --- 0.01531 0.02029 0.02299 0.02637 0.03129 Eigenvalues --- 0.03267 0.03333 0.03594 0.03846 0.03986 Eigenvalues --- 0.03994 0.04044 0.04164 0.04301 0.04536 Eigenvalues --- 0.04578 0.04592 0.04640 0.04715 0.04722 Eigenvalues --- 0.04768 0.04864 0.04916 0.05332 0.05924 Eigenvalues --- 0.06313 0.06393 0.06608 0.06664 0.07132 Eigenvalues --- 0.07376 0.07508 0.07717 0.08090 0.09673 Eigenvalues --- 0.09906 0.10793 0.11145 0.11614 0.11904 Eigenvalues --- 0.11982 0.12312 0.12378 0.12495 0.12574 Eigenvalues --- 0.13289 0.13551 0.13627 0.13969 0.14352 Eigenvalues --- 0.14582 0.15709 0.15837 0.16138 0.16738 Eigenvalues --- 0.17332 0.17812 0.18345 0.20084 0.20313 Eigenvalues --- 0.22708 0.24265 0.24373 0.25632 0.27852 Eigenvalues --- 0.28444 0.29456 0.31202 0.31931 0.32266 Eigenvalues --- 0.32404 0.32551 0.32696 0.32734 0.32741 Eigenvalues --- 0.32946 0.33042 0.33132 0.33230 0.33266 Eigenvalues --- 0.33335 0.33374 0.33457 0.33517 0.33718 Eigenvalues --- 0.33796 0.33898 0.33989 0.34119 0.34279 Eigenvalues --- 0.34479 0.38634 0.44812 0.79307 1.66746 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 -0.66960 0.41973 0.38147 -0.14488 -0.12766 D44 D61 D54 R14 A44 1 -0.11884 -0.11395 -0.10605 -0.10378 -0.09966 RFO step: Lambda0=1.302273970D-05 Lambda=-1.01485591D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.910 Iteration 1 RMS(Cart)= 0.17349035 RMS(Int)= 0.00835160 Iteration 2 RMS(Cart)= 0.01271395 RMS(Int)= 0.00048281 Iteration 3 RMS(Cart)= 0.00006561 RMS(Int)= 0.00048017 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00048017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89529 -0.00003 0.00000 -0.00076 -0.00074 2.89455 R2 2.90018 0.00086 0.00000 0.00292 0.00290 2.90307 R3 2.07488 -0.00023 0.00000 -0.00268 -0.00268 2.07219 R4 2.08226 -0.00011 0.00000 0.00031 0.00031 2.08257 R5 2.89632 0.00033 0.00000 0.00203 0.00200 2.89832 R6 2.07838 -0.00001 0.00000 -0.00010 -0.00010 2.07827 R7 2.07895 -0.00006 0.00000 0.00006 0.00006 2.07902 R8 2.07219 0.00006 0.00000 0.00019 0.00019 2.07238 R9 2.07421 -0.00007 0.00000 -0.00037 -0.00037 2.07384 R10 2.07324 0.00003 0.00000 0.00009 0.00009 2.07333 R11 2.08246 -0.00023 0.00000 -0.00096 -0.00096 2.08150 R12 2.07706 -0.00012 0.00000 -0.00025 -0.00025 2.07682 R13 2.88788 0.00186 0.00000 0.00884 0.00886 2.89674 R14 2.72836 0.00106 0.00000 -0.00189 -0.00189 2.72647 R15 2.07641 -0.00048 0.00000 -0.00180 -0.00180 2.07461 R16 2.37851 0.00072 0.00000 -0.00692 -0.00690 2.37161 R17 2.05446 0.00040 0.00000 0.00251 0.00251 2.05697 R18 2.88782 -0.00887 0.00000 -0.00315 -0.00333 2.88449 R19 4.46306 0.00100 0.00000 0.02774 0.02876 4.49182 R20 2.07505 -0.00076 0.00000 0.00890 0.00890 2.08395 R21 2.06287 -0.00039 0.00000 -0.00229 -0.00229 2.06059 R22 2.06170 0.00156 0.00000 -0.00428 -0.00334 2.05836 R23 6.15497 -0.00081 0.00000 -0.20932 -0.21033 5.94464 R24 2.76359 0.00294 0.00000 0.00114 0.00112 2.76471 R25 2.61903 -0.00057 0.00000 -0.00815 -0.00815 2.61088 R26 2.93372 -0.00125 0.00000 -0.01089 -0.01089 2.92283 R27 2.93074 -0.00018 0.00000 0.00352 0.00352 2.93426 R28 2.93754 0.00034 0.00000 0.00498 0.00498 2.94252 R29 2.07687 0.00009 0.00000 -0.00101 -0.00101 2.07586 R30 2.07413 -0.00325 0.00000 -0.01522 -0.01522 2.05891 R31 2.06701 0.00243 0.00000 0.00741 0.00741 2.07442 R32 2.07367 -0.00010 0.00000 0.00071 0.00071 2.07438 R33 2.07800 0.00017 0.00000 0.00032 0.00032 2.07832 R34 2.07447 -0.00012 0.00000 -0.00133 -0.00133 2.07313 R35 2.07566 -0.00044 0.00000 -0.00012 -0.00012 2.07554 R36 2.07493 0.00003 0.00000 0.00042 0.00042 2.07534 R37 2.07813 0.00003 0.00000 0.00072 0.00072 2.07885 A1 1.99443 0.00118 0.00000 0.01073 0.01060 2.00503 A2 1.93272 -0.00096 0.00000 -0.00459 -0.00462 1.92811 A3 1.90139 -0.00080 0.00000 -0.01053 -0.01048 1.89092 A4 1.88986 -0.00066 0.00000 0.00390 0.00393 1.89380 A5 1.88990 0.00028 0.00000 -0.00443 -0.00434 1.88556 A6 1.84957 0.00098 0.00000 0.00457 0.00452 1.85409 A7 1.97273 -0.00007 0.00000 -0.00757 -0.00751 1.96522 A8 1.90734 0.00007 0.00000 0.00448 0.00447 1.91181 A9 1.91159 -0.00010 0.00000 0.00025 0.00021 1.91180 A10 1.91002 0.00002 0.00000 0.00333 0.00331 1.91333 A11 1.90816 0.00007 0.00000 -0.00121 -0.00124 1.90692 A12 1.84996 0.00002 0.00000 0.00130 0.00131 1.85127 A13 1.94992 -0.00008 0.00000 0.00021 0.00021 1.95013 A14 1.93748 0.00012 0.00000 -0.00065 -0.00065 1.93683 A15 1.93837 -0.00001 0.00000 -0.00014 -0.00014 1.93824 A16 1.87875 0.00000 0.00000 0.00031 0.00031 1.87906 A17 1.88147 -0.00003 0.00000 0.00002 0.00002 1.88149 A18 1.87472 -0.00000 0.00000 0.00028 0.00028 1.87500 A19 1.91741 -0.00048 0.00000 -0.00923 -0.00918 1.90823 A20 1.91594 -0.00223 0.00000 0.00405 0.00385 1.91979 A21 1.92087 0.00454 0.00000 0.01667 0.01680 1.93767 A22 1.85656 0.00098 0.00000 0.00364 0.00368 1.86024 A23 1.91968 -0.00226 0.00000 -0.01894 -0.01894 1.90074 A24 1.93245 -0.00073 0.00000 0.00308 0.00287 1.93532 A25 2.09040 -0.00412 0.00000 -0.01309 -0.01456 2.07584 A26 1.92221 0.00258 0.00000 -0.00692 -0.00751 1.91470 A27 1.83475 -0.00123 0.00000 0.00549 0.00522 1.83997 A28 1.92424 -0.00066 0.00000 -0.00785 -0.00675 1.91748 A29 1.86355 0.00688 0.00000 0.05298 0.05329 1.91684 A30 1.80329 -0.00326 0.00000 -0.03001 -0.02978 1.77351 A31 2.00593 -0.00154 0.00000 -0.00446 -0.00461 2.00132 A32 2.10453 0.00323 0.00000 0.01857 0.01779 2.12232 A33 1.91772 -0.00243 0.00000 -0.00675 -0.00595 1.91177 A34 1.97777 -0.00081 0.00000 0.00295 0.00340 1.98117 A35 1.61736 0.00014 0.00000 0.01678 0.01644 1.63379 A36 1.75008 0.00061 0.00000 -0.03539 -0.03543 1.71466 A37 1.88941 -0.00057 0.00000 0.00460 0.00529 1.89470 A38 1.95216 -0.00047 0.00000 -0.00434 -0.00552 1.94664 A39 1.92475 0.00229 0.00000 -0.00308 -0.00244 1.92230 A40 1.89646 -0.00012 0.00000 -0.00513 -0.00502 1.89144 A41 1.88701 -0.00045 0.00000 0.02346 0.02273 1.90974 A42 1.91256 -0.00071 0.00000 -0.01421 -0.01403 1.89853 A43 1.19651 -0.00130 0.00000 0.06836 0.06865 1.26516 A44 2.11282 0.01303 0.00000 -0.00012 -0.00012 2.11270 A45 1.97383 0.00104 0.00000 0.04016 0.04061 2.01444 A46 1.88685 0.00064 0.00000 0.00496 0.00518 1.89202 A47 1.94448 -0.00179 0.00000 -0.05543 -0.05585 1.88863 A48 1.89893 -0.00374 0.00000 -0.03965 -0.03973 1.85919 A49 1.87188 0.00282 0.00000 0.03431 0.03465 1.90652 A50 1.88573 0.00094 0.00000 0.01458 0.01481 1.90054 A51 1.96654 -0.00036 0.00000 -0.01561 -0.01563 1.95091 A52 1.92251 0.00110 0.00000 0.01555 0.01554 1.93805 A53 1.93404 -0.00166 0.00000 -0.00080 -0.00090 1.93313 A54 1.88154 -0.00035 0.00000 -0.00228 -0.00221 1.87933 A55 1.88533 0.00064 0.00000 -0.00379 -0.00389 1.88144 A56 1.87047 0.00071 0.00000 0.00770 0.00761 1.87808 A57 1.91348 0.00002 0.00000 0.01458 0.01459 1.92808 A58 1.97290 0.00024 0.00000 0.00092 0.00087 1.97377 A59 1.91984 -0.00067 0.00000 -0.01873 -0.01872 1.90112 A60 1.88837 -0.00002 0.00000 -0.00247 -0.00251 1.88586 A61 1.87739 0.00030 0.00000 0.00216 0.00224 1.87964 A62 1.88915 0.00016 0.00000 0.00373 0.00368 1.89284 A63 1.92171 0.00002 0.00000 -0.02140 -0.02148 1.90024 A64 1.92551 -0.00061 0.00000 -0.00665 -0.00681 1.91870 A65 1.96967 0.00029 0.00000 0.01986 0.01989 1.98957 A66 1.88032 -0.00005 0.00000 -0.00623 -0.00651 1.87381 A67 1.88537 -0.00001 0.00000 0.00820 0.00831 1.89369 A68 1.87840 0.00037 0.00000 0.00597 0.00593 1.88433 A69 0.72603 -0.00066 0.00000 0.03027 0.02962 0.75564 A70 2.85737 -0.00477 0.00000 -0.07074 -0.07110 2.78627 A71 3.01884 -0.01696 0.00000 -0.10768 -0.10661 2.91224 D1 3.13718 0.00028 0.00000 -0.02220 -0.02217 3.11501 D2 -1.01452 0.00031 0.00000 -0.01985 -0.01983 -1.03435 D3 1.00500 0.00031 0.00000 -0.01563 -0.01562 0.98938 D4 -1.00636 -0.00046 0.00000 -0.01270 -0.01271 -1.01907 D5 1.12513 -0.00044 0.00000 -0.01034 -0.01037 1.11476 D6 -3.13854 -0.00043 0.00000 -0.00612 -0.00616 3.13848 D7 1.02117 -0.00029 0.00000 -0.01600 -0.01596 1.00522 D8 -3.13053 -0.00027 0.00000 -0.01364 -0.01361 3.13905 D9 -1.11101 -0.00027 0.00000 -0.00942 -0.00940 -1.12041 D10 -1.14945 0.00028 0.00000 -0.01512 -0.01510 -1.16455 D11 0.88627 -0.00011 0.00000 -0.01373 -0.01377 0.87250 D12 3.01749 0.00048 0.00000 0.00367 0.00369 3.02117 D13 2.97093 0.00121 0.00000 -0.01966 -0.01964 2.95129 D14 -1.27654 0.00082 0.00000 -0.01827 -0.01831 -1.29485 D15 0.85468 0.00141 0.00000 -0.00086 -0.00086 0.85383 D16 0.97289 0.00025 0.00000 -0.02474 -0.02472 0.94817 D17 3.00861 -0.00014 0.00000 -0.02334 -0.02339 2.98522 D18 -1.14335 0.00045 0.00000 -0.00594 -0.00593 -1.14929 D19 -3.13635 0.00000 0.00000 -0.01093 -0.01094 3.13590 D20 -1.03905 0.00003 0.00000 -0.01084 -0.01085 -1.04989 D21 1.04546 0.00010 0.00000 -0.01100 -0.01101 1.03445 D22 1.01685 -0.00005 0.00000 -0.01392 -0.01392 1.00292 D23 3.11415 -0.00003 0.00000 -0.01383 -0.01383 3.10032 D24 -1.08453 0.00004 0.00000 -0.01399 -0.01399 -1.09852 D25 -1.00225 -0.00012 0.00000 -0.01666 -0.01665 -1.01890 D26 1.09505 -0.00010 0.00000 -0.01657 -0.01656 1.07850 D27 -3.10363 -0.00003 0.00000 -0.01673 -0.01672 -3.12035 D28 3.02006 -0.00192 0.00000 -0.00207 -0.00170 3.01836 D29 0.76198 0.00027 0.00000 0.02919 0.02901 0.79099 D30 -1.16989 0.00351 0.00000 0.06387 0.06369 -1.10620 D31 0.90517 -0.00279 0.00000 0.01092 0.01129 0.91646 D32 -1.35290 -0.00061 0.00000 0.04217 0.04200 -1.31091 D33 2.99841 0.00264 0.00000 0.07685 0.07668 3.07509 D34 -1.14172 -0.00217 0.00000 0.01620 0.01661 -1.12512 D35 2.88339 0.00001 0.00000 0.04745 0.04731 2.93070 D36 0.95152 0.00326 0.00000 0.08214 0.08200 1.03351 D37 -2.95090 0.00109 0.00000 0.01020 0.01019 -2.94071 D38 0.86405 0.00018 0.00000 -0.01614 -0.01630 0.84775 D39 -1.15558 -0.00084 0.00000 0.02447 0.02439 -1.13118 D40 -0.69374 0.00035 0.00000 -0.02067 -0.02091 -0.71465 D41 3.12121 -0.00056 0.00000 -0.04700 -0.04740 3.07381 D42 1.10158 -0.00158 0.00000 -0.00640 -0.00671 1.09488 D43 1.25359 -0.00020 0.00000 -0.03199 -0.03152 1.22207 D44 -1.21465 -0.00111 0.00000 -0.05833 -0.05801 -1.27266 D45 3.04891 -0.00213 0.00000 -0.01773 -0.01731 3.03159 D46 -1.62576 0.00113 0.00000 -0.05904 -0.05988 -1.68564 D47 0.64712 0.00440 0.00000 -0.00686 -0.00382 0.64330 D48 2.69902 0.00120 0.00000 -0.02922 -0.03142 2.66761 D49 1.26045 0.00100 0.00000 -0.04118 -0.04083 1.21962 D50 -2.93383 0.00020 0.00000 -0.04718 -0.04697 -2.98080 D51 -0.80074 0.00059 0.00000 -0.07052 -0.07023 -0.87097 D52 -1.21774 0.00040 0.00000 -0.06437 -0.06413 -1.28186 D53 0.87116 -0.00040 0.00000 -0.07037 -0.07026 0.80090 D54 3.00425 -0.00002 0.00000 -0.09372 -0.09352 2.91073 D55 -2.91853 0.00016 0.00000 -0.06757 -0.06692 -2.98545 D56 -0.82963 -0.00064 0.00000 -0.07356 -0.07306 -0.90268 D57 1.30346 -0.00026 0.00000 -0.09691 -0.09631 1.20715 D58 1.75958 0.00256 0.00000 0.01137 0.01232 1.77190 D59 -2.46853 0.00035 0.00000 0.01213 0.01292 -2.45560 D60 -0.47400 -0.00037 0.00000 0.01414 0.01501 -0.45900 D61 -0.83208 -0.00075 0.00000 0.00742 0.00956 -0.82252 D62 -2.89475 -0.00109 0.00000 -0.01032 -0.00923 -2.90397 D63 1.32418 -0.00029 0.00000 -0.00977 -0.00828 1.31589 D64 0.74218 -0.00249 0.00000 -0.04312 -0.04205 0.70013 D65 0.73289 0.00545 0.00000 0.07518 0.07475 0.80763 D66 2.83658 0.00185 0.00000 0.05409 0.05396 2.89053 D67 -1.37712 0.00236 0.00000 0.04255 0.04311 -1.33401 D68 3.10765 -0.00084 0.00000 0.14057 0.14009 -3.03545 D69 -1.07385 -0.00076 0.00000 0.13807 0.13750 -0.93635 D70 0.99293 -0.00022 0.00000 0.15691 0.15638 1.14931 D71 1.01084 0.00026 0.00000 0.13595 0.13599 1.14684 D72 3.11253 0.00035 0.00000 0.13345 0.13341 -3.03724 D73 -1.10387 0.00088 0.00000 0.15229 0.15229 -0.95158 D74 -1.02486 -0.00043 0.00000 0.12093 0.12151 -0.90335 D75 1.07683 -0.00034 0.00000 0.11844 0.11892 1.19575 D76 -3.13958 0.00019 0.00000 0.13727 0.13780 -3.00177 D77 1.01402 -0.00029 0.00000 0.10473 0.10448 1.11851 D78 3.12233 -0.00014 0.00000 0.11252 0.11231 -3.04855 D79 -1.04703 -0.00026 0.00000 0.10451 0.10433 -0.94269 D80 -3.11932 -0.00091 0.00000 0.13254 0.13264 -2.98668 D81 -1.01101 -0.00076 0.00000 0.14033 0.14046 -0.87055 D82 1.10282 -0.00088 0.00000 0.13232 0.13249 1.23531 D83 -1.09250 0.00095 0.00000 0.15993 0.15997 -0.93253 D84 1.01580 0.00110 0.00000 0.16772 0.16779 1.18360 D85 3.12963 0.00098 0.00000 0.15971 0.15982 -2.99373 D86 -1.03340 0.00097 0.00000 0.07696 0.07650 -0.95690 D87 1.03975 0.00053 0.00000 0.05180 0.05151 1.09126 D88 -3.14153 0.00077 0.00000 0.06819 0.06787 -3.07366 D89 3.08113 -0.00112 0.00000 0.03879 0.03911 3.12024 D90 -1.12891 -0.00155 0.00000 0.01363 0.01413 -1.11478 D91 0.97299 -0.00131 0.00000 0.03002 0.03049 1.00348 D92 1.03676 0.00129 0.00000 0.05970 0.05953 1.09628 D93 3.10991 0.00086 0.00000 0.03454 0.03454 -3.13874 D94 -1.07138 0.00110 0.00000 0.05093 0.05090 -1.02048 Item Value Threshold Converged? Maximum Force 0.016959 0.000450 NO RMS Force 0.002157 0.000300 NO Maximum Displacement 0.697114 0.001800 NO RMS Displacement 0.172066 0.001200 NO Predicted change in Energy=-5.754336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189100 -0.091486 -0.300004 2 6 0 0.735173 -0.048818 1.130442 3 6 0 2.263504 -0.166733 1.181627 4 1 0 2.639473 -0.128844 2.211122 5 1 0 2.599483 -1.113102 0.739071 6 1 0 2.740553 0.646269 0.620187 7 1 0 0.420327 0.886075 1.616602 8 1 0 0.288429 -0.863718 1.719277 9 6 0 -1.341232 -0.014186 -0.410188 10 1 0 -1.784384 -0.925811 0.020878 11 1 0 -1.718684 0.829470 0.184442 12 6 0 -1.781679 0.108137 -1.873334 13 6 0 -3.188193 0.038292 -2.187132 14 1 0 -3.412543 -0.065138 -3.247229 15 6 0 -4.219906 0.864947 -1.424161 16 1 0 -4.087194 1.926318 -1.692483 17 1 0 -5.237913 0.570283 -1.680754 18 1 0 -4.079357 0.742379 -0.351005 19 1 0 -1.226033 -0.611582 -2.488562 20 1 0 0.622580 0.717331 -0.900295 21 1 0 0.517783 -1.033168 -0.768741 22 1 0 -1.309923 1.200005 -2.273717 23 8 0 -0.252676 2.149603 -2.621462 24 6 0 -0.512141 3.503707 -2.710634 25 6 0 -1.335323 4.100119 -1.544902 26 1 0 -1.597955 5.151053 -1.727267 27 1 0 -2.263035 3.547879 -1.398426 28 1 0 -0.769476 4.053822 -0.605380 29 6 0 0.842546 4.262344 -2.728104 30 1 0 1.416897 4.001793 -3.626551 31 1 0 0.724982 5.355576 -2.703909 32 1 0 1.432555 3.957165 -1.855017 33 6 0 -1.256087 3.769293 -4.052500 34 1 0 -0.656112 3.362961 -4.877877 35 1 0 -2.219492 3.242105 -4.057195 36 1 0 -1.450573 4.833284 -4.253175 37 35 0 -4.016674 -2.123220 -1.647253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531729 0.000000 3 C 2.550303 1.533727 0.000000 4 H 3.508772 2.191035 1.096654 0.000000 5 H 2.816616 2.182092 1.097430 1.771242 0.000000 6 H 2.810862 2.182901 1.097161 1.772595 1.769017 7 H 2.163902 1.099775 2.166774 2.511598 3.084719 8 H 2.164187 1.100168 2.162355 2.511845 2.522691 9 C 1.536239 2.585768 3.943509 4.767644 4.249430 10 H 2.166495 2.889363 4.278894 5.000284 4.446254 11 H 2.173129 2.772674 4.224289 4.900953 4.767365 12 C 2.529662 3.921971 5.076598 6.023748 5.245062 13 C 3.870943 5.138744 6.411830 7.303032 6.586772 14 H 4.653886 6.030573 7.200180 8.150126 7.289258 15 C 4.649497 5.649227 7.063221 7.826493 7.422690 16 H 4.929221 5.926660 7.278237 8.044245 7.737066 17 H 5.638872 6.630525 8.062734 8.814119 8.373418 18 H 4.349443 5.099056 6.588423 7.243356 7.016978 19 H 2.657609 4.154542 5.083802 6.104278 5.030280 20 H 1.096558 2.173374 2.794387 3.803260 3.153753 21 H 1.102049 2.150140 2.757206 3.768151 2.571646 22 H 2.794738 4.162965 5.155264 6.121875 5.450763 23 O 3.256810 4.459337 5.114690 6.075337 5.483908 24 C 4.385007 5.378670 6.027108 6.881263 6.549626 25 C 4.630679 5.353326 6.212209 6.913093 6.919314 26 H 5.719690 6.375629 7.186889 7.832242 7.933533 27 H 4.523768 5.321716 6.398794 7.112083 7.066663 28 H 4.265642 4.701990 5.495948 6.086733 6.313046 29 C 5.027773 5.786712 6.076335 6.848901 6.633518 30 H 5.415564 6.284997 6.419651 7.255018 6.827834 31 H 5.977994 6.626449 6.925340 7.609315 7.563839 32 H 4.511742 5.044522 5.188276 5.889449 5.813658 33 C 5.574532 6.738396 7.434777 8.342891 7.852539 34 H 5.796940 7.048107 7.596084 8.561980 7.885693 35 H 5.570514 6.817023 7.691728 8.617693 8.074312 36 H 6.524526 7.589185 8.266293 9.118022 8.756997 37 Br 4.861230 5.882073 7.160379 7.947886 7.105520 6 7 8 9 10 6 H 0.000000 7 H 2.536493 0.000000 8 H 3.082365 1.757759 0.000000 9 C 4.261319 2.832214 2.812849 0.000000 10 H 4.827594 3.269560 2.680479 1.101482 0.000000 11 H 4.484221 2.574812 3.041563 1.099004 1.764109 12 C 5.192092 4.199247 4.258721 1.532891 2.158030 13 C 6.587921 5.311172 5.306652 2.563503 2.788455 14 H 7.302301 6.265185 6.245086 3.513079 3.751291 15 C 7.257766 5.547833 5.761473 3.176126 3.350630 16 H 7.321550 5.687697 6.210514 3.598631 4.046379 17 H 8.303977 6.556521 6.645075 4.140056 4.130462 18 H 6.889384 4.913174 5.093443 2.841341 2.861478 19 H 5.194258 4.669673 4.479182 2.165592 2.589938 20 H 2.608203 2.530642 3.077910 2.152180 3.056461 21 H 3.112931 3.063144 2.504306 2.150075 2.436184 22 H 5.008758 4.269297 4.770501 2.224405 3.163759 23 O 4.661301 4.473323 5.311772 3.279736 4.334312 24 C 5.462540 5.142612 6.272115 4.284275 5.357275 25 C 5.764499 4.838129 6.158824 4.267916 5.283303 26 H 6.680289 5.783161 7.184329 5.336693 6.326061 27 H 6.126176 4.834876 5.974297 3.809808 4.717779 28 H 5.043187 4.048142 5.541245 4.112626 5.120448 29 C 5.281050 5.518508 6.809021 5.332010 6.432311 30 H 5.571929 6.179927 7.316045 5.837838 6.916156 31 H 6.106530 6.223830 7.644264 6.193927 7.292270 32 H 4.335842 4.744294 6.109461 5.055002 6.140939 33 C 6.896407 6.577388 7.560670 5.252466 6.238230 34 H 7.010454 7.033630 7.891731 5.642230 6.607902 35 H 7.295088 6.686665 7.517651 4.967437 5.847352 36 H 7.671133 7.316762 8.435054 6.186959 7.179563 37 Br 7.646664 6.276590 5.608366 3.624410 3.033079 11 12 13 14 15 11 H 0.000000 12 C 2.181452 0.000000 13 C 2.899962 1.442784 0.000000 14 H 3.930120 2.139469 1.088501 0.000000 15 C 2.974050 2.592193 1.526406 2.200106 0.000000 16 H 3.214928 2.941749 2.148842 2.615011 1.102777 17 H 3.991379 3.492308 2.177335 2.487886 1.090415 18 H 2.422202 2.828263 2.158999 3.079746 1.089239 19 H 3.076408 1.097836 2.088843 2.378025 3.503764 20 H 2.582779 2.664280 4.079097 4.733136 4.872976 21 H 3.062640 2.794679 4.110245 4.746309 5.145689 22 H 2.519311 1.255004 2.210196 2.639947 3.049919 23 O 3.430019 2.658032 3.641914 3.909146 4.338524 24 C 4.121742 3.720577 4.409581 4.630002 4.729227 25 C 3.719508 4.030263 4.510434 4.956019 4.336097 26 H 4.727080 5.048375 5.374072 5.728146 5.033608 27 H 3.192419 3.505576 3.714185 4.218214 3.320863 28 H 3.452718 4.266227 4.947384 5.561564 4.769150 29 C 5.179523 4.987447 5.863627 6.091172 6.234661 30 H 5.866786 5.335280 6.244046 6.325133 6.816441 31 H 5.899128 5.874421 6.622197 6.840939 6.801134 32 H 4.885916 5.014644 6.067880 6.449197 6.457381 33 C 5.177667 4.292910 4.597064 4.472318 4.911987 34 H 5.759750 4.570346 4.970409 4.691352 5.555975 35 H 4.905415 3.844826 3.834049 3.607946 4.072518 36 H 5.982880 5.300970 5.502708 5.371758 5.605374 37 Br 4.165842 3.166271 2.376971 2.675930 3.003367 16 17 18 19 20 16 H 0.000000 17 H 1.778517 0.000000 18 H 1.789228 1.772034 0.000000 19 H 3.906523 4.259641 3.813636 0.000000 20 H 4.926579 5.914061 4.733979 2.775964 0.000000 21 H 5.551367 6.044076 4.945783 2.485239 1.758561 22 H 2.928924 4.022096 3.402353 1.826210 2.419469 23 O 3.951758 5.313358 4.666770 2.930739 2.404141 24 C 4.038043 5.656726 5.090954 4.182650 3.511241 25 C 3.509984 5.263877 4.497724 4.806512 3.961332 26 H 4.073873 5.851061 5.242886 5.824591 5.027181 27 H 2.458350 4.218493 3.502419 4.423221 4.072703 28 H 4.088437 5.767010 4.688888 5.051813 3.627253 29 C 5.552645 7.190288 6.501222 5.300147 3.994545 30 H 6.192191 7.736141 7.180654 5.437217 4.341785 31 H 5.994984 7.713753 7.063951 6.281704 4.977632 32 H 5.883739 7.483080 6.555766 5.323807 3.473338 33 C 4.120850 5.631499 5.552849 4.651760 4.772867 34 H 4.897244 6.246082 6.251290 4.672326 4.945258 35 H 3.288080 4.679420 4.841856 4.277672 4.941444 36 H 4.686082 6.255755 6.234816 5.728075 5.699196 37 Br 4.050405 2.957619 3.145767 3.283371 5.490843 21 22 23 24 25 21 H 0.000000 22 H 3.254615 0.000000 23 O 3.762475 1.463023 0.000000 24 C 5.041322 2.476772 1.381619 0.000000 25 C 5.512446 2.990398 2.477018 1.546695 0.000000 26 H 6.606036 3.999044 3.408528 2.204484 1.098497 27 H 5.395873 2.680871 2.737250 2.188486 1.089529 28 H 5.249876 3.349583 2.820943 2.191105 1.097737 29 C 5.655708 3.770612 2.382133 1.552744 2.483828 30 H 5.858867 4.137116 2.688547 2.192757 3.452195 31 H 6.678612 4.647007 3.352741 2.227091 2.676626 32 H 5.188470 3.911321 2.587416 2.172452 2.788863 33 C 6.082214 3.125414 2.382876 1.557112 2.530568 34 H 6.130986 3.447826 2.593532 2.176576 3.480439 35 H 6.048517 2.859770 2.668942 2.190139 2.798134 36 H 7.101476 4.139898 3.361486 2.242289 2.808123 37 Br 4.745661 4.331602 5.777005 6.713780 6.777172 26 27 28 29 30 26 H 0.000000 27 H 1.766532 0.000000 28 H 1.774520 1.765112 0.000000 29 C 2.783437 3.452990 2.673585 0.000000 30 H 3.743983 4.325793 3.729666 1.097712 0.000000 31 H 2.528180 3.728311 2.886485 1.099801 1.778410 32 H 3.259705 3.746115 2.533747 1.097054 1.772166 33 C 2.726324 2.847294 3.492905 2.530096 2.716677 34 H 3.743085 3.837053 4.329477 2.770630 2.504255 35 H 3.075541 2.676648 3.830986 3.490479 3.739773 36 H 2.550080 3.234494 3.791815 2.812509 3.050643 37 Br 7.666267 5.941256 7.055894 8.096647 8.423604 31 32 33 34 35 31 H 0.000000 32 H 1.782367 0.000000 33 C 2.873956 3.477503 0.000000 34 H 3.256389 3.722002 1.098327 0.000000 35 H 3.868858 4.324158 1.098224 1.769825 0.000000 36 H 2.721406 3.851126 1.100078 1.784172 1.778059 37 Br 8.918083 8.167518 6.937418 7.199201 6.150155 36 37 36 H 0.000000 37 Br 7.859304 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497567 2.230348 -0.265520 2 6 0 -0.752700 3.479637 0.583231 3 6 0 -1.609237 4.522475 -0.145572 4 1 0 -1.787822 5.407788 0.476504 5 1 0 -1.119284 4.857470 -1.068652 6 1 0 -2.585239 4.105826 -0.424114 7 1 0 -1.243292 3.191080 1.524273 8 1 0 0.208159 3.933837 0.867521 9 6 0 0.386919 1.165709 0.401009 10 1 0 1.407704 1.562068 0.520003 11 1 0 0.015273 0.947630 1.412014 12 6 0 0.445213 -0.110057 -0.446798 13 6 0 1.350115 -1.164914 -0.059427 14 1 0 1.482646 -1.946493 -0.805352 15 6 0 1.413361 -1.677080 1.377096 16 1 0 0.483060 -2.227836 1.594638 17 1 0 2.255710 -2.353733 1.524048 18 1 0 1.509886 -0.841575 2.069235 19 1 0 0.607721 0.152699 -1.500266 20 1 0 -1.446377 1.763057 -0.555067 21 1 0 -0.008878 2.541798 -1.202907 22 1 0 -0.731028 -0.546817 -0.473878 23 8 0 -2.157159 -0.520588 -0.799299 24 6 0 -3.055876 -1.328423 -0.129537 25 6 0 -2.910209 -1.349387 1.410141 26 1 0 -3.578900 -2.087975 1.872781 27 1 0 -1.890472 -1.596940 1.703276 28 1 0 -3.149104 -0.366663 1.837000 29 6 0 -4.491541 -0.819157 -0.430415 30 1 0 -4.721204 -0.927062 -1.498396 31 1 0 -5.266440 -1.351491 0.140298 32 1 0 -4.549667 0.248053 -0.183006 33 6 0 -2.909815 -2.778242 -0.678435 34 1 0 -3.036032 -2.759569 -1.769326 35 1 0 -1.899825 -3.156834 -0.471830 36 1 0 -3.632643 -3.491596 -0.255568 37 35 0 3.592038 -0.397642 -0.246670 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5282528 0.2536919 0.1859531 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1131.0578165666 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999992 0.002294 0.000570 -0.003229 Ang= 0.46 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= 21627675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1023. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 2278 1013. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2661 2521. Error on total polarization charges = 0.01013 SCF Done: E(RB3LYP) = -3080.64010160 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0068 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 0.000643382 -0.001997437 -0.000540613 2 6 -0.000357164 -0.000546345 0.000098659 3 6 -0.000441438 0.000180935 0.000556227 4 1 0.000018856 0.000067928 0.000043961 5 1 0.000011207 0.000032399 0.000011035 6 1 0.000002602 0.000054071 0.000081371 7 1 0.000278286 0.000156823 -0.000024239 8 1 -0.000169420 0.000210626 0.000300302 9 6 0.000934479 -0.001785958 -0.000535209 10 1 -0.000935543 0.000767659 0.000602712 11 1 0.000604828 0.001094184 -0.000479878 12 6 -0.001649670 0.000101675 0.001468114 13 6 -0.007567456 0.004524050 0.004941189 14 1 -0.000281369 -0.000925143 0.000333134 15 6 0.009274377 -0.002904629 -0.006737400 16 1 0.000406780 -0.001085267 0.001913382 17 1 -0.000298473 0.000018902 -0.000912020 18 1 -0.000888911 0.002527395 0.002635036 19 1 0.000473724 0.001148594 -0.001256194 20 1 -0.001139755 0.001597055 0.000838805 21 1 0.000378333 0.000308316 -0.000396008 22 1 0.000885184 -0.003031501 -0.000166489 23 8 0.000087906 -0.000787752 0.006481681 24 6 0.002339557 0.002380693 -0.010688479 25 6 0.000835619 -0.001097643 0.001847088 26 1 0.000512752 0.000146129 0.000404843 27 1 -0.004866155 -0.002895548 0.000156994 28 1 0.000038470 -0.000835790 0.000199367 29 6 0.000531407 -0.000289221 -0.002024226 30 1 0.000166235 -0.000490829 0.000282704 31 1 -0.000011658 -0.000126863 -0.000395563 32 1 0.000048898 0.000754201 0.000235523 33 6 0.000043971 0.002454007 0.001186343 34 1 -0.000621952 0.000726302 0.000656594 35 1 -0.000049334 0.000535998 0.000532615 36 1 0.000044424 0.000319959 -0.000210146 37 35 0.000717024 -0.001307973 -0.001441216 ------------------------------------------------------------------- Cartesian Forces: Max 0.010688479 RMS 0.002176854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008581196 RMS 0.001655268 Search for a saddle point. Step number 19 out of a maximum of 212 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 --- -0.03156 0.00094 0.00219 0.00232 0.00270 Eigenvalues --- 0.00356 0.00494 0.00572 0.00620 0.00750 Eigenvalues --- 0.01514 0.02032 0.02287 0.02665 0.03097 Eigenvalues --- 0.03287 0.03356 0.03616 0.03860 0.03987 Eigenvalues --- 0.03994 0.04048 0.04163 0.04295 0.04537 Eigenvalues --- 0.04577 0.04592 0.04641 0.04716 0.04722 Eigenvalues --- 0.04788 0.04865 0.04920 0.05345 0.05941 Eigenvalues --- 0.06304 0.06409 0.06700 0.06723 0.07138 Eigenvalues --- 0.07380 0.07508 0.07725 0.08215 0.09742 Eigenvalues --- 0.09924 0.10850 0.11264 0.11702 0.11964 Eigenvalues --- 0.12077 0.12332 0.12387 0.12496 0.12684 Eigenvalues --- 0.13299 0.13554 0.13626 0.14047 0.14368 Eigenvalues --- 0.14581 0.15753 0.15871 0.16138 0.16877 Eigenvalues --- 0.17331 0.17927 0.18572 0.20099 0.20334 Eigenvalues --- 0.22707 0.24315 0.24408 0.25637 0.27856 Eigenvalues --- 0.28443 0.29456 0.31206 0.31939 0.32267 Eigenvalues --- 0.32416 0.32660 0.32721 0.32742 0.32927 Eigenvalues --- 0.32994 0.33078 0.33155 0.33240 0.33268 Eigenvalues --- 0.33336 0.33415 0.33496 0.33516 0.33719 Eigenvalues --- 0.33826 0.33931 0.34013 0.34153 0.34285 Eigenvalues --- 0.34479 0.38680 0.44824 0.79329 1.67098 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.66936 -0.42303 -0.38121 0.14185 0.12552 D44 D61 R14 D54 A44 1 0.11680 0.10870 0.10376 0.10259 0.10007 RFO step: Lambda0=1.801882072D-05 Lambda=-5.25208997D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20970324 RMS(Int)= 0.01184701 Iteration 2 RMS(Cart)= 0.04767581 RMS(Int)= 0.00055023 Iteration 3 RMS(Cart)= 0.00113254 RMS(Int)= 0.00017920 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00017920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89455 0.00071 0.00000 0.00343 0.00343 2.89798 R2 2.90307 -0.00067 0.00000 -0.00428 -0.00428 2.89880 R3 2.07219 0.00027 0.00000 0.00205 0.00205 2.07425 R4 2.08257 0.00002 0.00000 -0.00144 -0.00144 2.08113 R5 2.89832 -0.00039 0.00000 -0.00224 -0.00224 2.89609 R6 2.07827 0.00003 0.00000 0.00004 0.00004 2.07832 R7 2.07902 0.00008 0.00000 -0.00011 -0.00011 2.07891 R8 2.07238 0.00005 0.00000 0.00000 0.00000 2.07238 R9 2.07384 -0.00002 0.00000 -0.00003 -0.00003 2.07381 R10 2.07333 -0.00000 0.00000 0.00014 0.00014 2.07347 R11 2.08150 -0.00002 0.00000 0.00059 0.00059 2.08209 R12 2.07682 0.00036 0.00000 0.00198 0.00198 2.07880 R13 2.89674 0.00038 0.00000 -0.00522 -0.00522 2.89152 R14 2.72647 -0.00154 0.00000 -0.00240 -0.00240 2.72407 R15 2.07461 0.00020 0.00000 0.00093 0.00093 2.07554 R16 2.37161 -0.00149 0.00000 -0.00330 -0.00331 2.36830 R17 2.05697 -0.00017 0.00000 -0.00190 -0.00190 2.05507 R18 2.88449 -0.00858 0.00000 -0.02105 -0.02126 2.86323 R19 4.49182 -0.00060 0.00000 0.00717 0.00729 4.49912 R20 2.08395 -0.00147 0.00000 -0.00647 -0.00647 2.07748 R21 2.06059 0.00049 0.00000 0.00358 0.00358 2.06417 R22 2.05836 0.00095 0.00000 0.00771 0.00782 2.06619 R23 5.94464 0.00157 0.00000 0.01652 0.01648 5.96112 R24 2.76471 0.00020 0.00000 0.00575 0.00575 2.77047 R25 2.61088 0.00235 0.00000 0.00954 0.00954 2.62042 R26 2.92283 0.00207 0.00000 0.01196 0.01196 2.93479 R27 2.93426 0.00059 0.00000 -0.00217 -0.00217 2.93209 R28 2.94252 -0.00092 0.00000 -0.00817 -0.00817 2.93434 R29 2.07586 -0.00005 0.00000 0.00225 0.00225 2.07810 R30 2.05891 0.00564 0.00000 0.01739 0.01739 2.07630 R31 2.07442 0.00023 0.00000 -0.00082 -0.00082 2.07360 R32 2.07438 -0.00005 0.00000 -0.00042 -0.00042 2.07395 R33 2.07832 -0.00012 0.00000 -0.00027 -0.00027 2.07806 R34 2.07313 0.00001 0.00000 -0.00039 -0.00039 2.07274 R35 2.07554 -0.00112 0.00000 -0.00272 -0.00272 2.07282 R36 2.07534 -0.00022 0.00000 -0.00165 -0.00165 2.07370 R37 2.07885 0.00035 0.00000 -0.00073 -0.00073 2.07812 A1 2.00503 -0.00275 0.00000 -0.02303 -0.02316 1.98187 A2 1.92811 0.00097 0.00000 -0.00190 -0.00233 1.92578 A3 1.89092 0.00072 0.00000 0.01149 0.01163 1.90255 A4 1.89380 -0.00006 0.00000 -0.01132 -0.01161 1.88218 A5 1.88556 0.00137 0.00000 0.02071 0.02085 1.90640 A6 1.85409 -0.00003 0.00000 0.00700 0.00705 1.86115 A7 1.96522 0.00129 0.00000 0.01203 0.01201 1.97723 A8 1.91181 -0.00035 0.00000 -0.00572 -0.00570 1.90611 A9 1.91180 -0.00026 0.00000 -0.00186 -0.00190 1.90990 A10 1.91333 -0.00060 0.00000 -0.00546 -0.00543 1.90790 A11 1.90692 -0.00029 0.00000 0.00125 0.00123 1.90815 A12 1.85127 0.00016 0.00000 -0.00103 -0.00104 1.85023 A13 1.95013 -0.00002 0.00000 -0.00188 -0.00188 1.94825 A14 1.93683 0.00006 0.00000 0.00239 0.00239 1.93922 A15 1.93824 -0.00001 0.00000 0.00037 0.00037 1.93860 A16 1.87906 0.00001 0.00000 0.00019 0.00019 1.87925 A17 1.88149 -0.00004 0.00000 -0.00123 -0.00123 1.88026 A18 1.87500 0.00001 0.00000 0.00014 0.00013 1.87513 A19 1.90823 -0.00032 0.00000 0.01355 0.01326 1.92148 A20 1.91979 -0.00211 0.00000 -0.02458 -0.02439 1.89539 A21 1.93767 0.00438 0.00000 0.02563 0.02542 1.96310 A22 1.86024 0.00068 0.00000 -0.00331 -0.00323 1.85700 A23 1.90074 -0.00149 0.00000 0.00230 0.00183 1.90257 A24 1.93532 -0.00131 0.00000 -0.01414 -0.01397 1.92135 A25 2.07584 -0.00193 0.00000 -0.01388 -0.01356 2.06228 A26 1.91470 0.00098 0.00000 0.02236 0.02223 1.93693 A27 1.83997 0.00356 0.00000 0.03127 0.03105 1.87102 A28 1.91748 0.00115 0.00000 0.01430 0.01402 1.93150 A29 1.91684 -0.00298 0.00000 -0.02854 -0.02846 1.88838 A30 1.77351 -0.00060 0.00000 -0.02872 -0.02897 1.74454 A31 2.00132 0.00104 0.00000 0.00201 0.00193 2.00325 A32 2.12232 -0.00219 0.00000 -0.01251 -0.01262 2.10970 A33 1.91177 0.00020 0.00000 0.00387 0.00414 1.91591 A34 1.98117 0.00044 0.00000 0.00586 0.00605 1.98722 A35 1.63379 -0.00090 0.00000 -0.01454 -0.01454 1.61925 A36 1.71466 0.00196 0.00000 0.01804 0.01782 1.73247 A37 1.89470 0.00033 0.00000 0.00699 0.00731 1.90202 A38 1.94664 -0.00098 0.00000 -0.00457 -0.00470 1.94193 A39 1.92230 0.00186 0.00000 0.02179 0.02148 1.94378 A40 1.89144 0.00036 0.00000 -0.00390 -0.00398 1.88746 A41 1.90974 -0.00137 0.00000 -0.01767 -0.01771 1.89204 A42 1.89853 -0.00024 0.00000 -0.00347 -0.00339 1.89514 A43 1.26516 -0.00143 0.00000 0.00875 0.00832 1.27348 A44 2.11270 -0.00481 0.00000 -0.02318 -0.02318 2.08952 A45 2.01444 -0.00582 0.00000 -0.06017 -0.05981 1.95462 A46 1.89202 -0.00029 0.00000 -0.00370 -0.00356 1.88846 A47 1.88863 0.00567 0.00000 0.05826 0.05804 1.94667 A48 1.85919 0.00502 0.00000 0.03435 0.03428 1.89347 A49 1.90652 -0.00159 0.00000 -0.01411 -0.01370 1.89282 A50 1.90054 -0.00311 0.00000 -0.01456 -0.01461 1.88593 A51 1.95091 0.00046 0.00000 0.01784 0.01789 1.96880 A52 1.93805 -0.00066 0.00000 -0.01588 -0.01592 1.92213 A53 1.93313 -0.00038 0.00000 -0.00871 -0.00878 1.92435 A54 1.87933 0.00023 0.00000 0.00173 0.00180 1.88113 A55 1.88144 0.00010 0.00000 0.00278 0.00279 1.88423 A56 1.87808 0.00029 0.00000 0.00250 0.00234 1.88042 A57 1.92808 -0.00017 0.00000 -0.00685 -0.00685 1.92123 A58 1.97377 -0.00014 0.00000 -0.00157 -0.00158 1.97218 A59 1.90112 0.00064 0.00000 0.00998 0.00999 1.91110 A60 1.88586 0.00013 0.00000 0.00184 0.00182 1.88768 A61 1.87964 -0.00015 0.00000 -0.00036 -0.00034 1.87930 A62 1.89284 -0.00032 0.00000 -0.00304 -0.00304 1.88979 A63 1.90024 0.00045 0.00000 0.01438 0.01434 1.91458 A64 1.91870 -0.00045 0.00000 0.00620 0.00613 1.92483 A65 1.98957 -0.00001 0.00000 -0.01559 -0.01557 1.97399 A66 1.87381 0.00032 0.00000 0.00257 0.00244 1.87625 A67 1.89369 -0.00029 0.00000 -0.00256 -0.00250 1.89118 A68 1.88433 0.00000 0.00000 -0.00428 -0.00430 1.88003 A69 0.75564 -0.00118 0.00000 0.00131 0.00115 0.75679 A70 2.78627 0.00753 0.00000 0.10805 0.10810 2.89438 A71 2.91224 0.00398 0.00000 0.00626 0.00601 2.91824 D1 3.11501 0.00072 0.00000 0.00564 0.00559 3.12060 D2 -1.03435 0.00057 0.00000 0.00277 0.00271 -1.03164 D3 0.98938 0.00041 0.00000 -0.00277 -0.00281 0.98657 D4 -1.01907 -0.00066 0.00000 -0.02820 -0.02817 -1.04724 D5 1.11476 -0.00081 0.00000 -0.03107 -0.03105 1.08371 D6 3.13848 -0.00097 0.00000 -0.03661 -0.03657 3.10191 D7 1.00522 0.00025 0.00000 -0.01421 -0.01419 0.99102 D8 3.13905 0.00010 0.00000 -0.01708 -0.01708 3.12197 D9 -1.12041 -0.00006 0.00000 -0.02262 -0.02260 -1.14301 D10 -1.16455 0.00052 0.00000 0.04930 0.04955 -1.11500 D11 0.87250 -0.00005 0.00000 0.03906 0.03920 0.91169 D12 3.02117 -0.00018 0.00000 0.02152 0.02151 3.04268 D13 2.95129 0.00128 0.00000 0.07729 0.07731 3.02859 D14 -1.29485 0.00070 0.00000 0.06705 0.06695 -1.22790 D15 0.85383 0.00058 0.00000 0.04951 0.04926 0.90309 D16 0.94817 0.00064 0.00000 0.06415 0.06426 1.01243 D17 2.98522 0.00007 0.00000 0.05390 0.05391 3.03913 D18 -1.14929 -0.00006 0.00000 0.03637 0.03622 -1.11307 D19 3.13590 -0.00013 0.00000 -0.00674 -0.00675 3.12915 D20 -1.04989 -0.00010 0.00000 -0.00613 -0.00614 -1.05604 D21 1.03445 -0.00006 0.00000 -0.00415 -0.00416 1.03029 D22 1.00292 -0.00013 0.00000 -0.00373 -0.00373 0.99920 D23 3.10032 -0.00009 0.00000 -0.00312 -0.00312 3.09720 D24 -1.09852 -0.00005 0.00000 -0.00114 -0.00114 -1.09966 D25 -1.01890 0.00019 0.00000 -0.00014 -0.00013 -1.01903 D26 1.07850 0.00022 0.00000 0.00046 0.00047 1.07897 D27 -3.12035 0.00026 0.00000 0.00245 0.00246 -3.11789 D28 3.01836 0.00174 0.00000 0.03394 0.03399 3.05235 D29 0.79099 0.00082 0.00000 0.00374 0.00387 0.79487 D30 -1.10620 -0.00058 0.00000 0.01250 0.01244 -1.09376 D31 0.91646 0.00037 0.00000 -0.00031 -0.00032 0.91613 D32 -1.31091 -0.00055 0.00000 -0.03051 -0.03044 -1.34135 D33 3.07509 -0.00196 0.00000 -0.02175 -0.02187 3.05321 D34 -1.12512 0.00120 0.00000 0.01051 0.01050 -1.11461 D35 2.93070 0.00028 0.00000 -0.01969 -0.01962 2.91109 D36 1.03351 -0.00113 0.00000 -0.01093 -0.01105 1.02246 D37 -2.94071 -0.00009 0.00000 -0.03615 -0.03602 -2.97674 D38 0.84775 0.00081 0.00000 -0.03122 -0.03123 0.81652 D39 -1.13118 -0.00056 0.00000 -0.05047 -0.05024 -1.18142 D40 -0.71465 0.00075 0.00000 -0.00218 -0.00209 -0.71674 D41 3.07381 0.00165 0.00000 0.00275 0.00270 3.07651 D42 1.09488 0.00028 0.00000 -0.01650 -0.01631 1.07857 D43 1.22207 -0.00092 0.00000 -0.04371 -0.04390 1.17817 D44 -1.27266 -0.00002 0.00000 -0.03878 -0.03910 -1.31176 D45 3.03159 -0.00139 0.00000 -0.05803 -0.05811 2.97349 D46 -1.68564 0.00235 0.00000 0.09208 0.09248 -1.59316 D47 0.64330 -0.00095 0.00000 0.08080 0.08005 0.72336 D48 2.66761 0.00010 0.00000 0.06187 0.06222 2.72983 D49 1.21962 -0.00109 0.00000 -0.05769 -0.05760 1.16201 D50 -2.98080 -0.00104 0.00000 -0.06079 -0.06070 -3.04150 D51 -0.87097 -0.00073 0.00000 -0.05341 -0.05347 -0.92444 D52 -1.28186 -0.00042 0.00000 -0.05161 -0.05155 -1.33342 D53 0.80090 -0.00037 0.00000 -0.05472 -0.05465 0.74625 D54 2.91073 -0.00006 0.00000 -0.04733 -0.04742 2.86331 D55 -2.98545 -0.00041 0.00000 -0.04494 -0.04490 -3.03035 D56 -0.90268 -0.00036 0.00000 -0.04805 -0.04800 -0.95068 D57 1.20715 -0.00005 0.00000 -0.04067 -0.04076 1.16638 D58 1.77190 -0.00171 0.00000 0.00925 0.00953 1.78144 D59 -2.45560 -0.00092 0.00000 0.00612 0.00639 -2.44921 D60 -0.45900 -0.00037 0.00000 0.01181 0.01207 -0.44693 D61 -0.82252 0.00027 0.00000 0.02373 0.02413 -0.79839 D62 -2.90397 -0.00042 0.00000 0.01279 0.01321 -2.89077 D63 1.31589 0.00008 0.00000 0.02968 0.02984 1.34574 D64 0.70013 -0.00212 0.00000 -0.03396 -0.03364 0.66649 D65 0.80763 -0.00127 0.00000 0.12194 0.12117 0.92881 D66 2.89053 0.00119 0.00000 0.12428 0.12436 3.01490 D67 -1.33401 0.00046 0.00000 0.13707 0.13776 -1.19625 D68 -3.03545 -0.00120 0.00000 -0.04797 -0.04835 -3.08381 D69 -0.93635 -0.00104 0.00000 -0.04458 -0.04504 -0.98139 D70 1.14931 -0.00137 0.00000 -0.05753 -0.05788 1.09143 D71 1.14684 -0.00085 0.00000 -0.03073 -0.03061 1.11623 D72 -3.03724 -0.00069 0.00000 -0.02733 -0.02729 -3.06454 D73 -0.95158 -0.00102 0.00000 -0.04028 -0.04014 -0.99172 D74 -0.90335 0.00088 0.00000 -0.02511 -0.02479 -0.92814 D75 1.19575 0.00104 0.00000 -0.02171 -0.02148 1.17428 D76 -3.00177 0.00071 0.00000 -0.03466 -0.03432 -3.03610 D77 1.11851 0.00271 0.00000 0.01674 0.01661 1.13512 D78 -3.04855 0.00266 0.00000 0.01305 0.01294 -3.03561 D79 -0.94269 0.00261 0.00000 0.01515 0.01504 -0.92765 D80 -2.98668 -0.00143 0.00000 -0.03719 -0.03719 -3.02387 D81 -0.87055 -0.00149 0.00000 -0.04088 -0.04086 -0.91141 D82 1.23531 -0.00154 0.00000 -0.03878 -0.03876 1.19654 D83 -0.93253 -0.00217 0.00000 -0.04265 -0.04255 -0.97508 D84 1.18360 -0.00223 0.00000 -0.04633 -0.04623 1.13737 D85 -2.99373 -0.00228 0.00000 -0.04424 -0.04412 -3.03786 D86 -0.95690 -0.00191 0.00000 0.00577 0.00553 -0.95138 D87 1.09126 -0.00152 0.00000 0.02084 0.02068 1.11195 D88 -3.07366 -0.00186 0.00000 0.00904 0.00887 -3.06479 D89 3.12024 0.00260 0.00000 0.05105 0.05114 -3.11181 D90 -1.11478 0.00299 0.00000 0.06612 0.06629 -1.04849 D91 1.00348 0.00265 0.00000 0.05432 0.05448 1.05796 D92 1.09628 -0.00080 0.00000 0.02589 0.02589 1.12217 D93 -3.13874 -0.00041 0.00000 0.04096 0.04104 -3.09769 D94 -1.02048 -0.00074 0.00000 0.02916 0.02923 -0.99125 Item Value Threshold Converged? Maximum Force 0.008581 0.000450 NO RMS Force 0.001655 0.000300 NO Maximum Displacement 1.057340 0.001800 NO RMS Displacement 0.249118 0.001200 NO Predicted change in Energy=-3.166506D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224523 -0.121787 -0.228393 2 6 0 0.632255 -0.117159 1.249948 3 6 0 2.145100 -0.240442 1.461584 4 1 0 2.407121 -0.221675 2.526313 5 1 0 2.527861 -1.178918 1.040779 6 1 0 2.680417 0.582268 0.971169 7 1 0 0.273288 0.809320 1.721471 8 1 0 0.123177 -0.940555 1.772540 9 6 0 -1.290966 -0.028087 -0.446563 10 1 0 -1.789080 -0.918290 -0.030178 11 1 0 -1.674026 0.834763 0.118126 12 6 0 -1.662028 0.104849 -1.925051 13 6 0 -3.059105 0.089341 -2.279879 14 1 0 -3.257594 0.024881 -3.347163 15 6 0 -4.063904 0.930572 -1.519348 16 1 0 -3.852327 1.993564 -1.703363 17 1 0 -5.084272 0.724582 -1.850353 18 1 0 -4.003126 0.747752 -0.443077 19 1 0 -1.098472 -0.611543 -2.537842 20 1 0 0.692862 0.719141 -0.755957 21 1 0 0.602979 -1.041201 -0.701976 22 1 0 -1.165633 1.179503 -2.336576 23 8 0 -0.180456 2.173620 -2.773056 24 6 0 -0.525008 3.516503 -2.801324 25 6 0 -1.094488 3.999576 -1.439628 26 1 0 -1.426116 5.047780 -1.464076 27 1 0 -1.955561 3.381916 -1.149359 28 1 0 -0.334192 3.903488 -0.654267 29 6 0 0.752210 4.337951 -3.119744 30 1 0 1.108992 4.103007 -4.130679 31 1 0 0.591329 5.423963 -3.056909 32 1 0 1.547279 4.066620 -2.414537 33 6 0 -1.575358 3.812350 -3.906035 34 1 0 -1.206047 3.451004 -4.873611 35 1 0 -2.512285 3.282780 -3.691773 36 1 0 -1.810243 4.882312 -4.002653 37 35 0 -3.972305 -2.069346 -1.862167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533545 0.000000 3 C 2.560999 1.532543 0.000000 4 H 3.515980 2.188648 1.096656 0.000000 5 H 2.834377 2.182752 1.097415 1.771356 0.000000 6 H 2.822420 2.182173 1.097235 1.771860 1.769152 7 H 2.161322 1.099798 2.161764 2.502791 3.082131 8 H 2.164345 1.100112 2.162181 2.510252 2.524836 9 C 1.533977 2.566099 3.936073 4.748823 4.256764 10 H 2.174466 2.853664 4.261760 4.962764 4.455430 11 H 2.153962 2.739728 4.188874 4.855017 4.749953 12 C 2.547369 3.923473 5.107127 6.039804 5.291444 13 C 3.877549 5.111601 6.418026 7.285317 6.621891 14 H 4.676898 6.023664 7.237648 8.163792 7.360344 15 C 4.600504 5.551635 6.986341 7.718109 7.379402 16 H 4.823998 5.769634 7.139804 7.872619 7.635559 17 H 5.615193 6.557368 8.010244 8.727633 8.362208 18 H 4.321482 5.010106 6.511908 7.130802 6.969051 19 H 2.706239 4.193707 5.162740 6.171454 5.126279 20 H 1.097645 2.174103 2.819092 3.820617 3.193448 21 H 1.101286 2.159795 2.774949 3.787928 2.600256 22 H 2.840832 4.216265 5.234808 6.194801 5.532683 23 O 3.450827 4.700290 5.400748 6.365241 5.754984 24 C 4.518730 5.563772 6.278256 7.138282 6.791815 25 C 4.493608 5.211810 6.073690 6.768227 6.789008 26 H 5.565603 6.187035 7.019855 7.640946 7.789737 27 H 4.228106 4.969607 6.062502 6.747550 6.760103 28 H 4.086119 4.552544 5.272179 5.886243 6.074157 29 C 5.341126 6.241522 6.624982 7.443579 7.134335 30 H 5.818849 6.854796 7.156289 8.043852 7.527012 31 H 6.236216 7.018171 7.410565 8.145102 8.008698 32 H 4.906288 5.636464 5.825160 6.598545 6.357392 33 C 5.678209 6.848267 7.686239 8.573715 8.137576 34 H 6.032364 7.321825 8.061740 9.016786 8.387983 35 H 5.574603 6.772615 7.788544 8.668699 8.228419 36 H 6.589865 7.651819 8.470256 9.298615 8.999660 37 Br 4.906686 5.890524 7.198253 7.960510 7.174407 6 7 8 9 10 6 H 0.000000 7 H 2.531556 0.000000 8 H 3.082315 1.757044 0.000000 9 C 4.260796 2.801520 2.785107 0.000000 10 H 4.819831 3.210339 2.628120 1.101797 0.000000 11 H 4.444390 2.522577 3.019732 1.100054 1.763073 12 C 5.241455 4.187941 4.236981 1.530126 2.157197 13 C 6.614711 5.256807 5.254494 2.549736 2.772984 14 H 7.363331 6.226839 6.210720 3.504841 3.748132 15 C 7.197906 5.415612 5.645289 3.123952 3.287970 16 H 7.198723 5.491141 6.041158 3.496739 3.941501 17 H 8.262665 6.439609 6.558624 4.114159 4.107353 18 H 6.833536 4.793410 4.978525 2.820948 2.801461 19 H 5.293235 4.694925 4.492223 2.179660 2.619047 20 H 2.636678 2.514324 3.077731 2.142346 3.060714 21 H 3.122629 3.066956 2.522611 2.163023 2.487643 22 H 5.107834 4.321491 4.800053 2.246359 3.179448 23 O 4.973551 4.718895 5.518398 3.390179 4.435195 24 C 5.754666 5.331209 6.419170 4.323853 5.380010 25 C 5.633812 4.694794 6.017111 4.152932 5.162791 26 H 6.537187 5.567785 6.981128 5.178612 6.146690 27 H 5.816095 4.452829 5.616262 3.544535 4.446578 28 H 4.770787 3.948043 5.437217 4.051646 5.075010 29 C 5.878665 6.009823 7.224455 5.512055 6.605425 30 H 6.394828 6.767159 7.826708 6.033112 7.101152 31 H 6.635639 6.650489 8.003114 6.331017 7.419677 32 H 4.988759 5.416606 6.680680 5.356788 6.454904 33 C 7.234097 6.641123 7.597456 5.176657 6.119387 34 H 7.582592 7.256862 8.076135 5.631166 6.549008 35 H 7.483311 6.571197 7.391951 4.794251 5.619545 36 H 7.962117 7.327754 8.425957 6.085018 7.030504 37 Br 7.701789 6.257335 5.590906 3.655168 3.073692 11 12 13 14 15 11 H 0.000000 12 C 2.169675 0.000000 13 C 2.867844 1.441516 0.000000 14 H 3.895103 2.138838 1.087496 0.000000 15 C 2.898624 2.572047 1.515156 2.193473 0.000000 16 H 3.066861 2.900655 2.141877 2.632774 1.099354 17 H 3.939140 3.478707 2.165484 2.463082 1.092312 18 H 2.397337 2.844347 2.167607 3.084165 1.093378 19 H 3.078510 1.098328 2.098062 2.392037 3.494172 20 H 2.525776 2.699934 4.098322 4.775191 4.822271 21 H 3.062117 2.817730 4.144728 4.799747 5.131841 22 H 2.530390 1.253252 2.185613 2.594367 3.021557 23 O 3.518837 2.682159 3.588044 3.796769 4.265925 24 C 4.127366 3.701357 4.294064 4.467257 4.566649 25 C 3.574702 3.965682 4.455971 4.910796 4.271132 26 H 4.507142 4.969982 5.283777 5.668320 4.890029 27 H 2.858980 3.380389 3.651977 4.218450 3.254395 28 H 3.436396 4.219917 4.961399 5.553518 4.847406 29 C 5.351892 5.017468 5.769071 5.893456 6.112810 30 H 6.039781 5.341219 6.075197 6.025951 6.606228 31 H 6.022743 5.886568 6.510578 6.636907 6.650252 32 H 5.218820 5.122000 6.087336 6.347618 6.490111 33 C 5.006958 4.204447 4.325122 4.181767 4.493749 34 H 5.655189 4.483155 4.632715 4.275185 5.076515 35 H 4.605517 3.734098 3.534191 3.359784 3.558066 36 H 5.777718 5.211771 5.244061 5.110688 5.182860 37 Br 4.199702 3.173084 2.380829 2.664923 3.020832 16 17 18 19 20 16 H 0.000000 17 H 1.774714 0.000000 18 H 1.778513 1.774779 0.000000 19 H 3.881578 4.259632 3.830500 0.000000 20 H 4.814610 5.879881 4.706486 2.855645 0.000000 21 H 5.482913 6.064782 4.948089 2.539675 1.763462 22 H 2.877843 3.974808 3.438475 1.803569 2.482800 23 O 3.828746 5.196008 4.698372 2.941974 2.635694 24 C 3.820459 5.430106 5.032356 4.176008 3.673141 25 C 3.420426 5.178094 4.475225 4.740095 3.797799 26 H 3.907940 5.676386 5.116020 5.769597 4.871202 27 H 2.414987 4.164330 3.410304 4.313954 3.776146 28 H 4.138319 5.839463 4.844001 4.951513 3.347424 29 C 5.357615 6.980853 6.532020 5.316119 4.322823 30 H 5.912386 7.414187 7.140721 5.443989 4.797131 31 H 5.774582 7.466753 7.057483 6.289052 5.238324 32 H 5.827442 7.447482 6.760809 5.375910 3.832301 33 C 3.652989 5.106135 5.222824 4.655126 4.963442 34 H 4.379201 5.622641 5.895833 4.687396 5.293771 35 H 2.722418 4.068208 4.382122 4.300718 5.046209 36 H 4.219207 5.713001 5.879958 5.730160 5.842822 37 Br 4.067782 3.007098 3.154490 3.292513 5.546453 21 22 23 24 25 21 H 0.000000 22 H 3.275887 0.000000 23 O 3.903616 1.466068 0.000000 24 C 5.143178 2.467379 1.386668 0.000000 25 C 5.369819 2.960133 2.438769 1.553024 0.000000 26 H 6.463259 3.974000 3.394980 2.223744 1.099685 27 H 5.129352 2.623757 2.692094 2.189426 1.098730 28 H 5.032943 3.307802 2.739588 2.189982 1.097303 29 C 5.899420 3.777204 2.382097 1.551598 2.519440 30 H 6.202817 4.115775 2.688560 2.186580 3.479624 31 H 6.880712 4.649864 3.352753 2.224845 2.736139 32 H 5.469407 3.962502 2.587867 2.178672 2.816714 33 C 6.210323 3.092404 2.432042 1.552787 2.519812 34 H 6.391794 3.405569 2.663809 2.182310 3.479313 35 H 6.110694 2.841444 2.740749 2.190158 2.756102 36 H 7.197648 4.111221 3.391921 2.227209 2.803681 37 Br 4.830771 4.319432 5.762864 6.630805 6.729947 26 27 28 29 30 26 H 0.000000 27 H 1.776081 0.000000 28 H 1.776933 1.773694 0.000000 29 C 2.826693 3.482592 2.729030 0.000000 30 H 3.798703 4.335866 3.769354 1.097489 0.000000 31 H 2.597829 3.780920 2.990171 1.099660 1.779292 32 H 3.272175 3.786739 2.581685 1.096847 1.771599 33 C 2.740752 2.815864 3.481780 2.512386 2.709370 34 H 3.771346 3.799553 4.332175 2.774436 2.517233 35 H 3.042634 2.604542 3.788906 3.478150 3.738859 36 H 2.572802 3.227010 3.787944 2.764421 3.024177 37 Br 7.569349 5.855904 7.097157 8.059528 8.310456 31 32 33 34 35 31 H 0.000000 32 H 1.780130 0.000000 33 C 2.830696 3.469883 0.000000 34 H 3.228549 3.742570 1.096889 0.000000 35 H 3.823628 4.327332 1.097353 1.769548 0.000000 36 H 2.637303 3.802687 1.099693 1.781085 1.774264 37 Br 8.854594 8.271699 6.672114 6.869880 5.841607 36 37 36 H 0.000000 37 Br 7.588264 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429827 2.340619 -0.315857 2 6 0 -0.572275 3.596374 0.552789 3 6 0 -1.373544 4.713672 -0.124189 4 1 0 -1.469259 5.592573 0.524676 5 1 0 -0.891092 5.037746 -1.055069 6 1 0 -2.385499 4.374682 -0.379056 7 1 0 -1.055897 3.326258 1.502896 8 1 0 0.426707 3.973610 0.817314 9 6 0 0.396033 1.229153 0.344206 10 1 0 1.433647 1.567489 0.495338 11 1 0 -0.015764 1.033510 1.345338 12 6 0 0.407177 -0.059676 -0.480465 13 6 0 1.238137 -1.148185 -0.030331 14 1 0 1.331508 -1.971670 -0.734463 15 6 0 1.233585 -1.580933 1.421704 16 1 0 0.249033 -2.005104 1.665251 17 1 0 1.989674 -2.346637 1.609250 18 1 0 1.420275 -0.735858 2.089889 19 1 0 0.590181 0.154367 -1.542077 20 1 0 -1.418452 1.928074 -0.555127 21 1 0 0.036261 2.618382 -1.274211 22 1 0 -0.775366 -0.469964 -0.542900 23 8 0 -2.191297 -0.566575 -0.910543 24 6 0 -3.050367 -1.336492 -0.141078 25 6 0 -2.990148 -0.949233 1.361682 26 1 0 -3.622989 -1.590082 1.992659 27 1 0 -1.958523 -1.028132 1.731454 28 1 0 -3.316298 0.089343 1.499745 29 6 0 -4.497256 -1.104833 -0.651275 30 1 0 -4.600189 -1.482391 -1.676622 31 1 0 -5.256943 -1.597131 -0.026959 32 1 0 -4.711247 -0.029216 -0.669393 33 6 0 -2.730614 -2.850380 -0.271637 34 1 0 -2.737689 -3.139844 -1.329620 35 1 0 -1.728554 -3.062883 0.121939 36 1 0 -3.444451 -3.490191 0.267254 37 35 0 3.533025 -0.551853 -0.245327 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4997066 0.2620908 0.1866006 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1131.0577424316 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999725 0.019954 0.003110 0.011896 Ang= 2.69 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= 21194892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2656 2655. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2656 2655. Error on total polarization charges = 0.01034 SCF Done: E(RB3LYP) = -3080.64283413 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0068 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 -0.000380568 0.000278637 0.000148737 2 6 0.000167790 -0.000071902 -0.000035885 3 6 0.000110436 -0.000039844 -0.000098127 4 1 -0.000035604 -0.000013734 -0.000003997 5 1 0.000004380 0.000025143 -0.000001005 6 1 -0.000025503 0.000019103 0.000026210 7 1 -0.000054024 -0.000043530 -0.000024930 8 1 -0.000061201 0.000072970 -0.000062762 9 6 -0.000632297 0.000128117 0.000143839 10 1 0.000161982 -0.000057686 0.000377134 11 1 0.000008019 -0.000135696 -0.000279897 12 6 0.000278103 -0.000381144 -0.000777063 13 6 -0.002075328 0.002694166 0.002850172 14 1 -0.000336402 -0.000525799 -0.000088843 15 6 0.001846305 -0.002854436 -0.001918577 16 1 0.000890706 0.000558481 0.000159264 17 1 0.000180416 0.000278058 -0.000006650 18 1 -0.000221489 0.001083422 -0.000393120 19 1 -0.000309125 -0.000495401 0.000235865 20 1 0.000383077 0.000421672 -0.000218445 21 1 0.000037180 0.000340400 -0.000351711 22 1 -0.000298753 0.000642748 0.000180730 23 8 -0.000461715 0.000227631 -0.000957957 24 6 0.000445141 -0.000938118 0.000855828 25 6 -0.000268752 0.000074783 0.000023002 26 1 0.000444578 0.000117661 0.000123514 27 1 0.000808789 0.000614391 -0.000497227 28 1 -0.000039766 -0.000767323 0.000262589 29 6 -0.000148395 0.000471766 0.000515224 30 1 0.000249560 -0.000242539 0.000136756 31 1 -0.000178540 0.000083338 -0.000536413 32 1 -0.000152699 0.000026930 0.000499380 33 6 -0.000625755 -0.000930406 0.000514106 34 1 0.000185531 0.000114672 -0.000209447 35 1 -0.000613772 -0.000142604 0.000189326 36 1 0.000254873 -0.000078213 -0.000083328 37 35 0.000462823 -0.000555716 -0.000696291 ------------------------------------------------------------------- Cartesian Forces: Max 0.002854436 RMS 0.000677581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003743593 RMS 0.000555444 Search for a saddle point. Step number 20 out of a maximum of 212 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 --- -0.03161 -0.00036 0.00225 0.00241 0.00270 Eigenvalues --- 0.00358 0.00428 0.00524 0.00667 0.00870 Eigenvalues --- 0.01559 0.02045 0.02268 0.02661 0.03151 Eigenvalues --- 0.03287 0.03339 0.03608 0.03862 0.03992 Eigenvalues --- 0.03996 0.04049 0.04172 0.04297 0.04534 Eigenvalues --- 0.04577 0.04592 0.04646 0.04716 0.04722 Eigenvalues --- 0.04785 0.04870 0.04925 0.05354 0.05935 Eigenvalues --- 0.06311 0.06419 0.06688 0.06736 0.07139 Eigenvalues --- 0.07387 0.07517 0.07728 0.08252 0.09777 Eigenvalues --- 0.09935 0.10874 0.11357 0.11718 0.11967 Eigenvalues --- 0.12148 0.12350 0.12402 0.12497 0.12695 Eigenvalues --- 0.13302 0.13557 0.13637 0.14072 0.14375 Eigenvalues --- 0.14583 0.15805 0.15910 0.16141 0.16961 Eigenvalues --- 0.17339 0.17946 0.18570 0.20134 0.20485 Eigenvalues --- 0.22712 0.24322 0.24417 0.25640 0.27858 Eigenvalues --- 0.28445 0.29460 0.31213 0.31940 0.32268 Eigenvalues --- 0.32418 0.32666 0.32723 0.32744 0.32935 Eigenvalues --- 0.33017 0.33099 0.33158 0.33251 0.33269 Eigenvalues --- 0.33337 0.33433 0.33504 0.33517 0.33719 Eigenvalues --- 0.33834 0.33934 0.34024 0.34156 0.34287 Eigenvalues --- 0.34479 0.38700 0.44835 0.79532 1.67127 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 -0.67002 0.42255 0.38090 -0.14204 -0.12263 D44 D61 R14 D54 A44 1 -0.11579 -0.10549 -0.10404 -0.10289 -0.10112 RFO step: Lambda0=4.236334750D-07 Lambda=-2.88712078D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.21353828 RMS(Int)= 0.01099053 Iteration 2 RMS(Cart)= 0.01886501 RMS(Int)= 0.00025065 Iteration 3 RMS(Cart)= 0.00016301 RMS(Int)= 0.00021137 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00021137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89798 -0.00010 0.00000 -0.00201 -0.00201 2.89597 R2 2.89880 0.00001 0.00000 0.00175 0.00174 2.90054 R3 2.07425 0.00060 0.00000 0.00113 0.00113 2.07538 R4 2.08113 -0.00012 0.00000 -0.00004 -0.00004 2.08109 R5 2.89609 0.00003 0.00000 0.00013 0.00013 2.89622 R6 2.07832 -0.00002 0.00000 0.00030 0.00030 2.07862 R7 2.07891 -0.00006 0.00000 -0.00041 -0.00041 2.07850 R8 2.07238 -0.00001 0.00000 -0.00005 -0.00005 2.07233 R9 2.07381 -0.00003 0.00000 -0.00024 -0.00024 2.07357 R10 2.07347 0.00000 0.00000 -0.00006 -0.00006 2.07341 R11 2.08209 0.00011 0.00000 0.00099 0.00099 2.08308 R12 2.07880 -0.00025 0.00000 -0.00207 -0.00207 2.07673 R13 2.89152 -0.00045 0.00000 -0.00302 -0.00301 2.88850 R14 2.72407 -0.00074 0.00000 -0.00077 -0.00077 2.72330 R15 2.07554 0.00004 0.00000 -0.00053 -0.00053 2.07501 R16 2.36830 -0.00118 0.00000 -0.00916 -0.00915 2.35915 R17 2.05507 0.00018 0.00000 0.00148 0.00148 2.05655 R18 2.86323 -0.00374 0.00000 -0.02678 -0.02625 2.83698 R19 4.49912 -0.00012 0.00000 -0.04442 -0.04409 4.45502 R20 2.07748 0.00067 0.00000 0.00320 0.00320 2.08068 R21 2.06417 -0.00022 0.00000 -0.00167 -0.00167 2.06250 R22 2.06619 -0.00074 0.00000 -0.00229 -0.00204 2.06415 R23 5.96112 0.00046 0.00000 0.17823 0.17766 6.13878 R24 2.77047 -0.00129 0.00000 -0.00794 -0.00795 2.76252 R25 2.62042 -0.00166 0.00000 -0.00752 -0.00752 2.61290 R26 2.93479 -0.00041 0.00000 -0.00088 -0.00088 2.93391 R27 2.93209 -0.00016 0.00000 0.00125 0.00125 2.93334 R28 2.93434 0.00007 0.00000 -0.00272 -0.00272 2.93162 R29 2.07810 -0.00002 0.00000 -0.00044 -0.00044 2.07767 R30 2.07630 -0.00110 0.00000 -0.00533 -0.00533 2.07097 R31 2.07360 0.00022 0.00000 -0.00218 -0.00218 2.07142 R32 2.07395 0.00001 0.00000 -0.00032 -0.00032 2.07363 R33 2.07806 0.00008 0.00000 0.00021 0.00021 2.07827 R34 2.07274 0.00019 0.00000 0.00352 0.00352 2.07626 R35 2.07282 0.00021 0.00000 0.00318 0.00318 2.07600 R36 2.07370 0.00064 0.00000 -0.00045 -0.00045 2.07325 R37 2.07812 -0.00013 0.00000 -0.00045 -0.00045 2.07767 A1 1.98187 0.00010 0.00000 0.00718 0.00713 1.98900 A2 1.92578 -0.00010 0.00000 0.00123 0.00117 1.92695 A3 1.90255 0.00013 0.00000 0.00404 0.00406 1.90660 A4 1.88218 0.00000 0.00000 0.00677 0.00673 1.88892 A5 1.90640 -0.00004 0.00000 -0.00564 -0.00564 1.90076 A6 1.86115 -0.00011 0.00000 -0.01515 -0.01514 1.84601 A7 1.97723 0.00007 0.00000 -0.00006 -0.00005 1.97718 A8 1.90611 -0.00003 0.00000 -0.00001 -0.00001 1.90610 A9 1.90990 -0.00009 0.00000 -0.00041 -0.00041 1.90949 A10 1.90790 -0.00004 0.00000 -0.00004 -0.00005 1.90786 A11 1.90815 0.00009 0.00000 0.00287 0.00287 1.91102 A12 1.85023 -0.00001 0.00000 -0.00253 -0.00253 1.84770 A13 1.94825 -0.00005 0.00000 -0.00075 -0.00075 1.94750 A14 1.93922 0.00006 0.00000 0.00051 0.00051 1.93973 A15 1.93860 -0.00004 0.00000 -0.00060 -0.00061 1.93800 A16 1.87925 0.00001 0.00000 0.00050 0.00050 1.87976 A17 1.88026 0.00002 0.00000 -0.00020 -0.00020 1.88005 A18 1.87513 0.00001 0.00000 0.00061 0.00061 1.87574 A19 1.92148 0.00074 0.00000 0.00488 0.00505 1.92654 A20 1.89539 0.00009 0.00000 0.00281 0.00263 1.89803 A21 1.96310 -0.00158 0.00000 -0.02677 -0.02677 1.93633 A22 1.85700 -0.00025 0.00000 -0.00181 -0.00186 1.85515 A23 1.90257 0.00069 0.00000 0.02353 0.02357 1.92614 A24 1.92135 0.00039 0.00000 -0.00141 -0.00158 1.91977 A25 2.06228 0.00160 0.00000 0.02051 0.02012 2.08241 A26 1.93693 -0.00013 0.00000 -0.00734 -0.00713 1.92979 A27 1.87102 -0.00181 0.00000 -0.04149 -0.04143 1.82958 A28 1.93150 -0.00064 0.00000 -0.00006 -0.00006 1.93144 A29 1.88838 0.00006 0.00000 -0.01315 -0.01307 1.87531 A30 1.74454 0.00073 0.00000 0.04315 0.04315 1.78769 A31 2.00325 0.00018 0.00000 -0.00507 -0.00513 1.99812 A32 2.10970 -0.00017 0.00000 0.00072 -0.00008 2.10962 A33 1.91591 -0.00027 0.00000 -0.00103 -0.00227 1.91364 A34 1.98722 -0.00020 0.00000 -0.01110 -0.01076 1.97645 A35 1.61925 -0.00039 0.00000 -0.03832 -0.03814 1.58111 A36 1.73247 0.00092 0.00000 0.05788 0.05850 1.79097 A37 1.90202 -0.00047 0.00000 -0.02011 -0.02017 1.88184 A38 1.94193 0.00001 0.00000 0.01251 0.01214 1.95408 A39 1.94378 0.00050 0.00000 0.02991 0.03029 1.97407 A40 1.88746 0.00028 0.00000 0.00646 0.00659 1.89405 A41 1.89204 -0.00024 0.00000 -0.03451 -0.03443 1.85761 A42 1.89514 -0.00008 0.00000 0.00393 0.00302 1.89816 A43 1.27348 -0.00039 0.00000 -0.04537 -0.04592 1.22755 A44 2.08952 -0.00226 0.00000 -0.00798 -0.00798 2.08154 A45 1.95462 0.00025 0.00000 0.00063 0.00063 1.95525 A46 1.88846 0.00028 0.00000 0.00338 0.00331 1.89178 A47 1.94667 -0.00071 0.00000 0.00567 0.00563 1.95231 A48 1.89347 -0.00090 0.00000 -0.01485 -0.01483 1.87864 A49 1.89282 0.00027 0.00000 -0.00343 -0.00340 1.88942 A50 1.88593 0.00083 0.00000 0.00833 0.00826 1.89419 A51 1.96880 0.00014 0.00000 0.00888 0.00889 1.97769 A52 1.92213 -0.00029 0.00000 -0.00176 -0.00184 1.92029 A53 1.92435 -0.00011 0.00000 -0.01595 -0.01598 1.90837 A54 1.88113 0.00018 0.00000 0.00731 0.00727 1.88840 A55 1.88423 0.00012 0.00000 0.00805 0.00809 1.89232 A56 1.88042 -0.00005 0.00000 -0.00656 -0.00669 1.87373 A57 1.92123 0.00012 0.00000 -0.00539 -0.00540 1.91583 A58 1.97218 0.00001 0.00000 -0.00208 -0.00208 1.97010 A59 1.91110 -0.00042 0.00000 0.00398 0.00398 1.91508 A60 1.88768 -0.00007 0.00000 0.00075 0.00074 1.88842 A61 1.87930 0.00014 0.00000 0.00297 0.00297 1.88227 A62 1.88979 0.00024 0.00000 0.00007 0.00007 1.88987 A63 1.91458 -0.00003 0.00000 0.00425 0.00422 1.91880 A64 1.92483 0.00015 0.00000 0.00487 0.00485 1.92968 A65 1.97399 -0.00017 0.00000 -0.00705 -0.00705 1.96695 A66 1.87625 0.00010 0.00000 0.00827 0.00822 1.88446 A67 1.89118 -0.00006 0.00000 -0.00847 -0.00848 1.88270 A68 1.88003 0.00003 0.00000 -0.00140 -0.00139 1.87864 A69 0.75679 -0.00078 0.00000 -0.02233 -0.02318 0.73361 A70 2.89438 -0.00128 0.00000 -0.00440 -0.00438 2.88999 A71 2.91824 0.00104 0.00000 0.00935 0.00954 2.92779 D1 3.12060 0.00012 0.00000 -0.00570 -0.00569 3.11491 D2 -1.03164 0.00010 0.00000 -0.00580 -0.00580 -1.03743 D3 0.98657 0.00002 0.00000 -0.00906 -0.00906 0.97751 D4 -1.04724 0.00012 0.00000 0.00898 0.00898 -1.03826 D5 1.08371 0.00009 0.00000 0.00888 0.00888 1.09259 D6 3.10191 0.00002 0.00000 0.00562 0.00562 3.10753 D7 0.99102 0.00000 0.00000 -0.00628 -0.00629 0.98474 D8 3.12197 -0.00002 0.00000 -0.00638 -0.00639 3.11558 D9 -1.14301 -0.00010 0.00000 -0.00964 -0.00965 -1.15266 D10 -1.11500 0.00007 0.00000 0.08047 0.08050 -1.03450 D11 0.91169 0.00022 0.00000 0.08261 0.08261 0.99430 D12 3.04268 -0.00026 0.00000 0.06521 0.06524 3.10792 D13 3.02859 0.00013 0.00000 0.06926 0.06926 3.09785 D14 -1.22790 0.00028 0.00000 0.07140 0.07137 -1.15653 D15 0.90309 -0.00020 0.00000 0.05400 0.05399 0.95708 D16 1.01243 0.00028 0.00000 0.08645 0.08646 1.09889 D17 3.03913 0.00044 0.00000 0.08859 0.08856 3.12769 D18 -1.11307 -0.00005 0.00000 0.07119 0.07119 -1.04188 D19 3.12915 -0.00001 0.00000 0.00679 0.00679 3.13594 D20 -1.05604 0.00000 0.00000 0.00727 0.00727 -1.04877 D21 1.03029 0.00003 0.00000 0.00797 0.00797 1.03826 D22 0.99920 0.00001 0.00000 0.00688 0.00688 1.00608 D23 3.09720 0.00002 0.00000 0.00736 0.00736 3.10456 D24 -1.09966 0.00004 0.00000 0.00806 0.00806 -1.09160 D25 -1.01903 -0.00001 0.00000 0.00833 0.00833 -1.01070 D26 1.07897 0.00000 0.00000 0.00881 0.00881 1.08778 D27 -3.11789 0.00003 0.00000 0.00951 0.00951 -3.10838 D28 3.05235 0.00100 0.00000 0.08559 0.08553 3.13788 D29 0.79487 0.00058 0.00000 0.07390 0.07388 0.86874 D30 -1.09376 0.00071 0.00000 0.04803 0.04786 -1.04589 D31 0.91613 0.00064 0.00000 0.08066 0.08075 0.99688 D32 -1.34135 0.00022 0.00000 0.06897 0.06909 -1.27226 D33 3.05321 0.00034 0.00000 0.04309 0.04308 3.09629 D34 -1.11461 0.00032 0.00000 0.07002 0.07006 -1.04455 D35 2.91109 -0.00010 0.00000 0.05833 0.05841 2.96950 D36 1.02246 0.00003 0.00000 0.03245 0.03239 1.05486 D37 -2.97674 -0.00040 0.00000 0.02433 0.02422 -2.95252 D38 0.81652 -0.00004 0.00000 0.05276 0.05277 0.86929 D39 -1.18142 -0.00094 0.00000 -0.02459 -0.02482 -1.20624 D40 -0.71674 0.00025 0.00000 0.03257 0.03263 -0.68412 D41 3.07651 0.00061 0.00000 0.06101 0.06118 3.13769 D42 1.07857 -0.00029 0.00000 -0.01635 -0.01642 1.06216 D43 1.17817 0.00083 0.00000 0.07630 0.07636 1.25453 D44 -1.31176 0.00119 0.00000 0.10473 0.10491 -1.20685 D45 2.97349 0.00029 0.00000 0.02738 0.02732 3.00081 D46 -1.59316 0.00078 0.00000 0.14283 0.14204 -1.45112 D47 0.72336 0.00096 0.00000 0.12040 0.12085 0.84421 D48 2.72983 0.00099 0.00000 0.14404 0.14437 2.87419 D49 1.16201 -0.00039 0.00000 -0.06019 -0.06037 1.10164 D50 -3.04150 -0.00034 0.00000 -0.05740 -0.05784 -3.09935 D51 -0.92444 -0.00010 0.00000 -0.02295 -0.02297 -0.94741 D52 -1.33342 -0.00016 0.00000 -0.03402 -0.03402 -1.36743 D53 0.74625 -0.00011 0.00000 -0.03123 -0.03149 0.71476 D54 2.86331 0.00013 0.00000 0.00322 0.00338 2.86670 D55 -3.03035 -0.00011 0.00000 -0.01583 -0.01571 -3.04606 D56 -0.95068 -0.00006 0.00000 -0.01304 -0.01319 -0.96386 D57 1.16638 0.00018 0.00000 0.02141 0.02169 1.18807 D58 1.78144 0.00008 0.00000 0.03867 0.03870 1.82014 D59 -2.44921 0.00003 0.00000 0.01638 0.01674 -2.43247 D60 -0.44693 -0.00013 0.00000 0.00474 0.00411 -0.44282 D61 -0.79839 0.00006 0.00000 0.02684 0.02627 -0.77212 D62 -2.89077 0.00049 0.00000 0.05562 0.05543 -2.83534 D63 1.34574 0.00034 0.00000 0.06477 0.06465 1.41038 D64 0.66649 -0.00056 0.00000 -0.01076 -0.01005 0.65644 D65 0.92881 0.00062 0.00000 0.15664 0.15666 1.08546 D66 3.01490 -0.00016 0.00000 0.14085 0.14085 -3.12744 D67 -1.19625 0.00060 0.00000 0.15655 0.15654 -1.03971 D68 -3.08381 -0.00013 0.00000 -0.20617 -0.20618 2.99320 D69 -0.98139 0.00000 0.00000 -0.19211 -0.19213 -1.17352 D70 1.09143 -0.00031 0.00000 -0.21120 -0.21115 0.88028 D71 1.11623 -0.00004 0.00000 -0.20107 -0.20107 0.91515 D72 -3.06454 0.00009 0.00000 -0.18701 -0.18702 3.03163 D73 -0.99172 -0.00021 0.00000 -0.20610 -0.20604 -1.19776 D74 -0.92814 -0.00067 0.00000 -0.20097 -0.20102 -1.12916 D75 1.17428 -0.00054 0.00000 -0.18692 -0.18696 0.98731 D76 -3.03610 -0.00085 0.00000 -0.20601 -0.20598 3.04111 D77 1.13512 -0.00034 0.00000 -0.19095 -0.19095 0.94417 D78 -3.03561 -0.00034 0.00000 -0.19526 -0.19525 3.05232 D79 -0.92765 -0.00033 0.00000 -0.19375 -0.19374 -1.12139 D80 -3.02387 -0.00041 0.00000 -0.19697 -0.19697 3.06235 D81 -0.91141 -0.00040 0.00000 -0.20129 -0.20127 -1.11268 D82 1.19654 -0.00039 0.00000 -0.19978 -0.19976 0.99678 D83 -0.97508 -0.00013 0.00000 -0.20452 -0.20454 -1.17963 D84 1.13737 -0.00012 0.00000 -0.20883 -0.20885 0.92852 D85 -3.03786 -0.00011 0.00000 -0.20732 -0.20734 3.03799 D86 -0.95138 -0.00023 0.00000 -0.01016 -0.01019 -0.96157 D87 1.11195 -0.00004 0.00000 0.00552 0.00553 1.11747 D88 -3.06479 -0.00001 0.00000 0.00240 0.00238 -3.06241 D89 -3.11181 -0.00026 0.00000 -0.01234 -0.01236 -3.12417 D90 -1.04849 -0.00007 0.00000 0.00335 0.00336 -1.04513 D91 1.05796 -0.00004 0.00000 0.00022 0.00021 1.05817 D92 1.12217 0.00021 0.00000 0.00256 0.00256 1.12474 D93 -3.09769 0.00040 0.00000 0.01825 0.01828 -3.07941 D94 -0.99125 0.00043 0.00000 0.01512 0.01513 -0.97611 Item Value Threshold Converged? Maximum Force 0.003744 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.997484 0.001800 NO RMS Displacement 0.217602 0.001200 NO Predicted change in Energy=-2.932371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170636 -0.011905 -0.250706 2 6 0 0.581361 -0.005203 1.225696 3 6 0 2.099746 -0.032326 1.432255 4 1 0 2.362290 -0.021080 2.496933 5 1 0 2.543414 -0.932578 0.988696 6 1 0 2.576899 0.836311 0.961462 7 1 0 0.163771 0.887865 1.713503 8 1 0 0.126129 -0.866916 1.735576 9 6 0 -1.347707 -0.022393 -0.475300 10 1 0 -1.798972 -0.912301 -0.006762 11 1 0 -1.785809 0.848618 0.031767 12 6 0 -1.679706 0.019442 -1.966753 13 6 0 -3.059390 0.011734 -2.382929 14 1 0 -3.207798 -0.143262 -3.449844 15 6 0 -4.051582 0.962704 -1.778769 16 1 0 -3.735998 1.986180 -2.034124 17 1 0 -5.058810 0.803262 -2.167723 18 1 0 -4.084212 0.912455 -0.688115 19 1 0 -1.106523 -0.742702 -2.511095 20 1 0 0.588427 0.861945 -0.768369 21 1 0 0.610659 -0.891696 -0.745810 22 1 0 -1.170729 1.082754 -2.377644 23 8 0 -0.175047 2.074026 -2.781425 24 6 0 -0.491155 3.418105 -2.708251 25 6 0 -0.790313 3.867525 -1.252583 26 1 0 -0.898270 4.956551 -1.146914 27 1 0 -1.713235 3.395953 -0.896418 28 1 0 0.021602 3.534560 -0.595719 29 6 0 0.728184 4.236091 -3.211859 30 1 0 1.021192 3.888698 -4.210644 31 1 0 0.524647 5.315324 -3.269588 32 1 0 1.582053 4.081975 -2.537827 33 6 0 -1.719115 3.771395 -3.588010 34 1 0 -1.543705 3.448275 -4.623233 35 1 0 -2.616659 3.258375 -3.220734 36 1 0 -1.934228 4.849499 -3.602924 37 35 0 -4.015246 -2.092855 -1.919427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532482 0.000000 3 C 2.560125 1.532611 0.000000 4 H 3.514677 2.188152 1.096630 0.000000 5 H 2.830871 2.183082 1.097287 1.771557 0.000000 6 H 2.824699 2.181774 1.097202 1.771680 1.769416 7 H 2.160498 1.099957 2.161909 2.504681 3.082540 8 H 2.162947 1.099893 2.164188 2.509088 2.530890 9 C 1.534900 2.571961 3.940025 4.753762 4.255883 10 H 2.179353 2.829799 4.247956 4.937496 4.455072 11 H 2.155915 2.785313 4.223147 4.903075 4.778132 12 C 2.523800 3.912130 5.083325 6.021949 5.241733 13 C 3.870401 5.126161 6.416717 7.294433 6.606890 14 H 4.654627 6.019755 7.212297 8.148925 7.307537 15 C 4.594776 5.606051 7.009965 7.770922 7.398982 16 H 4.736530 5.764687 7.081389 7.858034 7.555634 17 H 5.629082 6.631775 8.056239 8.804050 8.412487 18 H 4.376014 5.125654 6.605295 7.250752 7.081049 19 H 2.697138 4.166108 5.131744 6.134635 5.060299 20 H 1.098242 2.174462 2.815413 3.819492 3.182697 21 H 1.101263 2.161842 2.774863 3.787026 2.597253 22 H 2.742517 4.151809 5.143417 6.120635 5.402653 23 O 3.297748 4.577374 5.231300 6.220017 5.535658 24 C 4.271119 5.324027 5.980137 6.860327 6.465638 25 C 4.120334 4.798059 5.547038 6.254520 6.259237 26 H 5.160552 5.695400 6.366248 6.977513 7.147578 27 H 3.947076 4.619134 5.631576 6.308792 6.356799 28 H 3.566323 4.020050 4.599352 5.261739 5.368914 29 C 5.208143 6.140197 6.455104 7.306444 6.903251 30 H 5.623100 6.701470 6.955574 7.878864 7.252241 31 H 6.133379 6.965544 7.292848 8.068885 7.825899 32 H 4.897231 5.645397 5.740821 6.541609 6.205347 33 C 5.387217 6.536561 7.365803 8.250289 7.825775 34 H 5.833592 7.117048 7.877706 8.831194 8.209152 35 H 5.223487 6.375658 7.397534 8.260538 7.868275 36 H 6.269056 7.294647 8.090623 8.910155 8.635083 37 Br 4.963526 5.948015 7.271360 8.029287 7.267698 6 7 8 9 10 6 H 0.000000 7 H 2.528123 0.000000 8 H 3.083263 1.755324 0.000000 9 C 4.266637 2.811404 2.788079 0.000000 10 H 4.810754 3.170532 2.596885 1.102318 0.000000 11 H 4.460684 2.575003 3.082455 1.098959 1.761390 12 C 5.230718 4.206763 4.213539 1.528531 2.173461 13 C 6.605500 5.285559 5.280306 2.563215 2.844058 14 H 7.340430 6.252268 6.207038 3.510336 3.798819 15 C 7.173674 5.474557 5.757725 3.159175 3.424895 16 H 7.081554 5.518986 6.104656 3.488299 4.032798 17 H 8.252087 6.507414 6.701405 4.161525 4.270768 18 H 6.862747 4.879932 5.173723 2.899601 3.002715 19 H 5.302785 4.703150 4.423694 2.172896 2.603831 20 H 2.635715 2.518073 3.077729 2.148618 3.070451 21 H 3.125202 3.068349 2.528370 2.159644 2.520504 22 H 5.025443 4.307709 4.733036 2.207166 3.161648 23 O 4.807738 4.661132 5.398439 3.329912 4.387942 24 C 5.435569 5.136434 6.204034 4.190081 5.268857 25 C 5.042654 4.311185 5.673084 4.005785 5.041448 26 H 5.787782 5.085679 6.578063 5.044100 6.046043 27 H 5.329984 4.077420 5.336919 3.463530 4.399988 28 H 4.029256 3.515355 4.981853 3.813322 4.841068 29 C 5.691472 5.982338 7.133040 5.471084 6.570016 30 H 6.203867 6.695946 7.666455 5.904330 6.976786 31 H 6.494234 6.675614 7.964331 6.309119 7.404631 32 H 4.875354 5.503424 6.698747 5.448243 6.540674 33 C 6.911450 6.321870 7.297905 4.921355 5.896501 34 H 7.415561 7.044530 7.864075 5.411959 6.355438 35 H 7.094378 6.139773 7.007562 4.462184 5.328487 36 H 7.568986 6.954175 8.088390 5.819052 6.793307 37 Br 7.767619 6.288645 5.657999 3.672612 3.156559 11 12 13 14 15 11 H 0.000000 12 C 2.166304 0.000000 13 C 2.855370 1.441107 0.000000 14 H 3.889408 2.135672 1.088282 0.000000 15 C 2.902548 2.559468 1.501265 2.174310 0.000000 16 H 3.060260 2.846214 2.116104 2.611088 1.101046 17 H 3.943647 3.474638 2.161136 2.442537 1.091428 18 H 2.409348 2.866013 2.175764 3.083794 1.092299 19 H 3.075691 1.098049 2.097449 2.378222 3.481104 20 H 2.505472 2.700068 4.078754 4.755216 4.749816 21 H 3.062087 2.750754 4.118933 4.738414 5.122724 22 H 2.497679 1.248408 2.171210 2.608138 2.944890 23 O 3.465577 2.673763 3.568092 3.815853 4.155464 24 C 3.973171 3.676056 4.278438 4.540204 4.423751 25 C 3.428463 4.013577 4.614490 5.172872 4.398947 26 H 4.364874 5.065355 5.536189 6.053553 5.127713 27 H 2.712141 3.542255 3.933801 4.612998 3.488139 28 H 3.297690 4.138870 5.009684 5.665813 4.960332 29 C 5.321300 5.012819 5.733937 5.892990 5.967828 30 H 5.926161 5.225040 5.917985 5.892358 6.341017 31 H 6.015697 5.882425 6.462163 6.615120 6.489200 32 H 5.329156 5.241123 6.175261 6.451905 6.484124 33 C 4.652940 4.087441 4.169365 4.190442 4.074616 34 H 5.337214 4.339618 4.373337 4.128582 4.534147 35 H 4.132312 3.597366 3.382101 3.460213 3.067307 36 H 5.407407 5.106005 5.114523 5.154909 4.787265 37 Br 4.174903 3.149410 2.357497 2.606734 3.059011 16 17 18 19 20 16 H 0.000000 17 H 1.779599 0.000000 18 H 1.756667 1.775107 0.000000 19 H 3.819481 4.257756 3.863862 0.000000 20 H 4.643996 5.818327 4.673601 2.912874 0.000000 21 H 5.369856 6.085853 5.029921 2.467213 1.753927 22 H 2.741312 3.903762 3.372224 1.831453 2.394400 23 O 3.639581 5.083563 4.583968 2.979040 2.470714 24 C 3.610244 5.290846 4.823825 4.210684 3.385646 25 C 3.581526 5.333597 4.461035 4.789366 3.341990 26 H 4.202731 5.966737 5.168698 5.863944 4.372570 27 H 2.715402 4.419405 3.439867 4.483720 3.425674 28 H 4.311155 5.978443 4.872544 4.820404 2.737512 29 C 5.135959 6.809099 6.369850 5.352158 4.168338 30 H 5.566657 7.117574 6.879781 5.372662 4.604105 31 H 5.546411 7.262768 6.876834 6.319470 5.108107 32 H 5.738270 7.415389 6.750841 5.523283 3.806162 33 C 3.109561 4.688346 4.709205 4.681034 4.662620 34 H 3.694232 5.038014 5.326323 4.713443 5.108334 35 H 2.068682 3.619463 3.751162 4.335057 4.693565 36 H 3.729089 5.309882 5.349660 5.757595 5.504460 37 Br 4.090191 3.088394 3.248503 3.260929 5.590133 21 22 23 24 25 21 H 0.000000 22 H 3.120045 0.000000 23 O 3.681925 1.461862 0.000000 24 C 4.862053 2.454585 1.382688 0.000000 25 C 4.986955 3.027445 2.435682 1.552560 0.000000 26 H 6.053078 4.073725 3.391699 2.229424 1.099454 27 H 4.879252 2.799863 2.768892 2.185568 1.095909 28 H 4.467803 3.257033 2.636122 2.176987 1.096148 29 C 5.691170 3.774297 2.382357 1.552259 2.506080 30 H 5.918258 4.004713 2.601286 2.183079 3.468735 31 H 6.701041 4.645914 3.351699 2.224049 2.809547 32 H 5.375159 4.074161 2.679291 2.183565 2.706652 33 C 5.937202 2.999083 2.432239 1.551346 2.515181 34 H 6.205727 3.282906 2.674704 2.185390 3.479174 35 H 5.810673 2.744967 2.749026 2.192241 2.753221 36 H 6.899339 4.033932 3.387156 2.220763 2.792296 37 Br 4.921296 4.287859 5.731760 6.588790 6.809626 26 27 28 29 30 26 H 0.000000 27 H 1.778309 0.000000 28 H 1.781022 1.766152 0.000000 29 C 2.725510 3.468086 2.799212 0.000000 30 H 3.769759 4.324809 3.767263 1.097318 0.000000 31 H 2.580534 3.784711 3.251730 1.099774 1.779720 32 H 2.975151 3.744833 2.550775 1.098710 1.774890 33 C 2.835018 2.717656 3.469869 2.519267 2.812600 34 H 3.843992 3.731035 4.321863 2.788209 2.634938 35 H 3.183927 2.497508 3.731944 3.484821 3.822458 36 H 2.667705 3.080066 3.820682 2.760006 3.166538 37 Br 7.746383 6.039273 7.050968 8.014117 8.148274 31 32 33 34 35 31 H 0.000000 32 H 1.781777 0.000000 33 C 2.742185 3.478082 0.000000 34 H 3.097790 3.810624 1.098573 0.000000 35 H 3.755161 4.332881 1.097117 1.776033 0.000000 36 H 2.524712 3.753366 1.099457 1.776785 1.772980 37 Br 8.792877 8.357075 6.515045 6.642530 5.681999 36 37 36 H 0.000000 37 Br 7.440503 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687370 2.206112 -0.288673 2 6 0 -0.951073 3.458451 0.554304 3 6 0 -1.909996 4.448754 -0.115520 4 1 0 -2.083331 5.330430 0.513130 5 1 0 -1.511171 4.797354 -1.076486 6 1 0 -2.883464 3.982491 -0.312520 7 1 0 -1.361054 3.158345 1.529885 8 1 0 0.003129 3.960829 0.770817 9 6 0 0.300160 1.220565 0.351170 10 1 0 1.273141 1.709260 0.523187 11 1 0 -0.079647 0.932783 1.341442 12 6 0 0.475898 -0.021389 -0.522371 13 6 0 1.370896 -1.065723 -0.092099 14 1 0 1.580266 -1.820117 -0.848016 15 6 0 1.288306 -1.626826 1.297915 16 1 0 0.301929 -2.102795 1.411127 17 1 0 2.058746 -2.377813 1.481366 18 1 0 1.352660 -0.860799 2.073917 19 1 0 0.685181 0.264449 -1.561701 20 1 0 -1.626694 1.672160 -0.485402 21 1 0 -0.302046 2.507335 -1.275370 22 1 0 -0.666487 -0.518003 -0.605155 23 8 0 -2.068147 -0.709253 -0.973684 24 6 0 -2.889881 -1.450483 -0.144734 25 6 0 -3.033255 -0.806186 1.260531 26 1 0 -3.794532 -1.293051 1.886805 27 1 0 -2.075589 -0.847429 1.791748 28 1 0 -3.300405 0.251107 1.149613 29 6 0 -4.304124 -1.508796 -0.781935 30 1 0 -4.232615 -1.884724 -1.810367 31 1 0 -4.996935 -2.157616 -0.226465 32 1 0 -4.734839 -0.498817 -0.821799 33 6 0 -2.370576 -2.901064 0.036408 34 1 0 -2.241821 -3.378156 -0.944748 35 1 0 -1.397602 -2.901542 0.543348 36 1 0 -3.054857 -3.525854 0.628186 37 35 0 3.597123 -0.298465 -0.206201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5304571 0.2615662 0.1895283 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1139.0204144982 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999191 0.005999 0.005127 -0.039426 Ang= 4.61 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= 20624652. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1077. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 2551 941. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 1077. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1644 1277. Error on total polarization charges = 0.01046 SCF Done: E(RB3LYP) = -3080.64197915 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0068 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 0.001207982 -0.000142897 0.001116623 2 6 -0.000516651 -0.000292372 0.000005968 3 6 -0.000224767 0.000106485 0.000182332 4 1 0.000121391 -0.000022754 0.000046195 5 1 0.000016296 -0.000039350 -0.000036907 6 1 0.000051081 -0.000027939 -0.000054204 7 1 0.000038687 0.000105414 0.000031959 8 1 0.000242752 -0.000247807 0.000318843 9 6 0.001107994 0.000902055 -0.000004257 10 1 0.000116097 -0.000289503 -0.000949061 11 1 -0.000163687 0.000330619 0.000352879 12 6 0.000344039 0.000346092 0.000289021 13 6 0.001186207 -0.002222961 -0.002555470 14 1 0.000814351 0.001151442 0.000287396 15 6 -0.001344095 0.002942293 0.002426256 16 1 -0.001349716 -0.000738936 -0.000949675 17 1 -0.000490471 0.000018936 -0.000258859 18 1 0.000173096 -0.002148710 0.000898593 19 1 0.000087144 0.000453215 -0.000287806 20 1 -0.001116697 -0.000614343 0.000024811 21 1 -0.000037554 -0.000969741 0.000706007 22 1 0.000291888 -0.001493490 -0.000824243 23 8 -0.000648394 0.000977253 -0.001066808 24 6 0.001049616 0.001863256 0.001041164 25 6 -0.000068929 -0.001495644 0.000009935 26 1 -0.000708054 -0.000050062 -0.000212360 27 1 -0.001191296 -0.000033606 0.001097744 28 1 0.000781882 0.001020451 0.000125678 29 6 0.000206220 -0.000062513 -0.000480113 30 1 -0.000100324 -0.000069488 0.000004701 31 1 0.000367274 -0.000067848 0.000548728 32 1 -0.000225151 -0.000044139 -0.001125221 33 6 0.001182507 0.001359471 -0.001982001 34 1 -0.000236085 -0.000272300 0.000660965 35 1 0.000617315 -0.000002874 -0.000805685 36 1 -0.000310543 0.000108989 0.000162391 37 35 -0.001271407 -0.000336696 0.001254480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002942293 RMS 0.000866099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006495571 RMS 0.001076622 Search for a saddle point. Step number 21 out of a maximum of 212 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 --- -0.03157 0.00224 0.00226 0.00261 0.00271 Eigenvalues --- 0.00358 0.00501 0.00582 0.00733 0.00881 Eigenvalues --- 0.01577 0.02090 0.02281 0.02667 0.03151 Eigenvalues --- 0.03287 0.03348 0.03613 0.03844 0.03992 Eigenvalues --- 0.03997 0.04049 0.04175 0.04297 0.04540 Eigenvalues --- 0.04578 0.04592 0.04651 0.04716 0.04722 Eigenvalues --- 0.04796 0.04871 0.04930 0.05361 0.05946 Eigenvalues --- 0.06305 0.06417 0.06686 0.06728 0.07138 Eigenvalues --- 0.07384 0.07518 0.07725 0.08246 0.09779 Eigenvalues --- 0.09926 0.10875 0.11363 0.11718 0.11968 Eigenvalues --- 0.12143 0.12349 0.12404 0.12497 0.12610 Eigenvalues --- 0.13303 0.13558 0.13636 0.14070 0.14378 Eigenvalues --- 0.14585 0.15792 0.15904 0.16142 0.16995 Eigenvalues --- 0.17338 0.17886 0.18540 0.20150 0.20604 Eigenvalues --- 0.22722 0.24323 0.24419 0.25644 0.27859 Eigenvalues --- 0.28445 0.29464 0.31224 0.31938 0.32270 Eigenvalues --- 0.32417 0.32652 0.32718 0.32742 0.32859 Eigenvalues --- 0.32959 0.33064 0.33158 0.33252 0.33269 Eigenvalues --- 0.33338 0.33423 0.33486 0.33519 0.33719 Eigenvalues --- 0.33810 0.33931 0.34031 0.34156 0.34283 Eigenvalues --- 0.34479 0.38702 0.44809 0.79742 1.66861 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 -0.67021 0.41987 0.38102 -0.14556 -0.12220 D44 D61 R14 D54 A44 1 -0.11594 -0.10650 -0.10404 -0.10257 -0.10104 RFO step: Lambda0=1.685378353D-07 Lambda=-2.50157323D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12097785 RMS(Int)= 0.00295091 Iteration 2 RMS(Cart)= 0.00558888 RMS(Int)= 0.00006119 Iteration 3 RMS(Cart)= 0.00001126 RMS(Int)= 0.00006084 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89597 0.00038 0.00000 0.00081 0.00081 2.89679 R2 2.90054 0.00011 0.00000 -0.00081 -0.00081 2.89973 R3 2.07538 -0.00093 0.00000 -0.00094 -0.00094 2.07444 R4 2.08109 0.00044 0.00000 0.00072 0.00072 2.08181 R5 2.89622 -0.00000 0.00000 0.00025 0.00025 2.89647 R6 2.07862 0.00009 0.00000 0.00001 0.00001 2.07863 R7 2.07850 0.00024 0.00000 0.00042 0.00042 2.07891 R8 2.07233 0.00008 0.00000 0.00013 0.00013 2.07246 R9 2.07357 0.00005 0.00000 0.00019 0.00019 2.07376 R10 2.07341 0.00002 0.00000 0.00002 0.00002 2.07343 R11 2.08308 -0.00022 0.00000 -0.00081 -0.00081 2.08227 R12 2.07673 0.00049 0.00000 0.00081 0.00081 2.07754 R13 2.88850 0.00189 0.00000 0.00432 0.00432 2.89283 R14 2.72330 0.00187 0.00000 0.00415 0.00415 2.72745 R15 2.07501 -0.00012 0.00000 -0.00008 -0.00008 2.07493 R16 2.35915 0.00287 0.00000 -0.00169 -0.00169 2.35746 R17 2.05655 -0.00055 0.00000 -0.00140 -0.00140 2.05515 R18 2.83698 0.00366 0.00000 0.01139 0.01153 2.84851 R19 4.45502 0.00167 0.00000 0.03973 0.03979 4.49482 R20 2.08068 -0.00085 0.00000 -0.00009 -0.00009 2.08059 R21 2.06250 0.00054 0.00000 0.00112 0.00112 2.06362 R22 2.06415 0.00133 0.00000 0.00188 0.00193 2.06607 R23 6.13878 -0.00092 0.00000 -0.07214 -0.07227 6.06651 R24 2.76252 0.00322 0.00000 0.02521 0.02520 2.78772 R25 2.61290 0.00185 0.00000 0.00169 0.00169 2.61459 R26 2.93391 0.00104 0.00000 -0.00060 -0.00060 2.93332 R27 2.93334 0.00041 0.00000 0.00069 0.00069 2.93404 R28 2.93162 0.00039 0.00000 0.00379 0.00379 2.93541 R29 2.07767 -0.00000 0.00000 0.00043 0.00043 2.07810 R30 2.07097 0.00138 0.00000 0.00263 0.00263 2.07360 R31 2.07142 0.00034 0.00000 0.00175 0.00175 2.07317 R32 2.07363 -0.00002 0.00000 -0.00019 -0.00019 2.07344 R33 2.07827 -0.00016 0.00000 -0.00030 -0.00030 2.07797 R34 2.07626 -0.00085 0.00000 -0.00244 -0.00244 2.07382 R35 2.07600 -0.00058 0.00000 -0.00154 -0.00154 2.07446 R36 2.07325 -0.00078 0.00000 0.00000 0.00000 2.07325 R37 2.07767 0.00017 0.00000 0.00042 0.00042 2.07809 A1 1.98900 -0.00014 0.00000 -0.00347 -0.00348 1.98552 A2 1.92695 0.00062 0.00000 0.00381 0.00380 1.93075 A3 1.90660 -0.00044 0.00000 -0.00435 -0.00435 1.90225 A4 1.88892 -0.00058 0.00000 -0.00509 -0.00508 1.88383 A5 1.90076 0.00025 0.00000 0.00159 0.00158 1.90234 A6 1.84601 0.00032 0.00000 0.00843 0.00844 1.85444 A7 1.97718 -0.00010 0.00000 -0.00118 -0.00118 1.97600 A8 1.90610 -0.00000 0.00000 0.00081 0.00081 1.90691 A9 1.90949 0.00031 0.00000 0.00109 0.00109 1.91058 A10 1.90786 0.00002 0.00000 0.00012 0.00012 1.90798 A11 1.91102 -0.00025 0.00000 -0.00220 -0.00220 1.90883 A12 1.84770 0.00003 0.00000 0.00155 0.00155 1.84925 A13 1.94750 0.00015 0.00000 0.00081 0.00081 1.94831 A14 1.93973 -0.00006 0.00000 -0.00050 -0.00050 1.93922 A15 1.93800 0.00003 0.00000 0.00039 0.00039 1.93839 A16 1.87976 -0.00005 0.00000 -0.00045 -0.00045 1.87930 A17 1.88005 -0.00005 0.00000 0.00021 0.00021 1.88026 A18 1.87574 -0.00003 0.00000 -0.00051 -0.00051 1.87523 A19 1.92654 -0.00208 0.00000 -0.00761 -0.00750 1.91904 A20 1.89803 -0.00085 0.00000 0.00066 0.00054 1.89856 A21 1.93633 0.00512 0.00000 0.02104 0.02102 1.95735 A22 1.85515 0.00100 0.00000 0.00250 0.00248 1.85763 A23 1.92614 -0.00199 0.00000 -0.01807 -0.01803 1.90812 A24 1.91977 -0.00139 0.00000 0.00086 0.00072 1.92049 A25 2.08241 -0.00416 0.00000 -0.01603 -0.01610 2.06631 A26 1.92979 0.00109 0.00000 0.00427 0.00417 1.93396 A27 1.82958 0.00310 0.00000 0.02706 0.02710 1.85668 A28 1.93144 0.00112 0.00000 -0.00339 -0.00343 1.92801 A29 1.87531 0.00084 0.00000 0.00449 0.00460 1.87991 A30 1.78769 -0.00154 0.00000 -0.01449 -0.01455 1.77314 A31 1.99812 -0.00053 0.00000 0.00150 0.00147 1.99959 A32 2.10962 0.00062 0.00000 0.00307 0.00284 2.11246 A33 1.91364 0.00023 0.00000 0.00049 0.00018 1.91382 A34 1.97645 0.00025 0.00000 0.00498 0.00508 1.98154 A35 1.58111 0.00067 0.00000 0.02098 0.02105 1.60216 A36 1.79097 -0.00139 0.00000 -0.03231 -0.03214 1.75884 A37 1.88184 0.00018 0.00000 0.00418 0.00416 1.88600 A38 1.95408 0.00027 0.00000 -0.00302 -0.00304 1.95104 A39 1.97407 -0.00083 0.00000 -0.01536 -0.01529 1.95878 A40 1.89405 -0.00062 0.00000 -0.00787 -0.00788 1.88617 A41 1.85761 0.00085 0.00000 0.02217 0.02221 1.87982 A42 1.89816 0.00017 0.00000 0.00133 0.00116 1.89932 A43 1.22755 0.00087 0.00000 0.02005 0.01982 1.24737 A44 2.08154 0.00650 0.00000 0.01196 0.01196 2.09350 A45 1.95525 -0.00034 0.00000 0.00551 0.00553 1.96079 A46 1.89178 -0.00015 0.00000 -0.00061 -0.00073 1.89104 A47 1.95231 0.00044 0.00000 -0.01232 -0.01236 1.93994 A48 1.87864 0.00105 0.00000 0.00743 0.00744 1.88609 A49 1.88942 0.00059 0.00000 0.00824 0.00828 1.89771 A50 1.89419 -0.00162 0.00000 -0.00801 -0.00808 1.88611 A51 1.97769 -0.00060 0.00000 -0.00780 -0.00779 1.96990 A52 1.92029 0.00130 0.00000 0.00901 0.00898 1.92927 A53 1.90837 0.00021 0.00000 0.00628 0.00624 1.91461 A54 1.88840 -0.00067 0.00000 -0.00740 -0.00739 1.88102 A55 1.89232 -0.00015 0.00000 -0.00472 -0.00472 1.88761 A56 1.87373 -0.00009 0.00000 0.00502 0.00492 1.87865 A57 1.91583 -0.00032 0.00000 -0.00220 -0.00220 1.91363 A58 1.97010 0.00020 0.00000 0.00206 0.00206 1.97215 A59 1.91508 0.00063 0.00000 0.00296 0.00295 1.91804 A60 1.88842 0.00016 0.00000 0.00143 0.00143 1.88985 A61 1.88227 -0.00035 0.00000 -0.00326 -0.00326 1.87902 A62 1.88987 -0.00036 0.00000 -0.00125 -0.00125 1.88861 A63 1.91880 -0.00022 0.00000 -0.00626 -0.00628 1.91252 A64 1.92968 0.00026 0.00000 -0.00274 -0.00276 1.92691 A65 1.96695 0.00028 0.00000 0.00801 0.00801 1.97496 A66 1.88446 -0.00040 0.00000 -0.00682 -0.00687 1.87759 A67 1.88270 0.00018 0.00000 0.00572 0.00572 1.88842 A68 1.87864 -0.00013 0.00000 0.00182 0.00182 1.88046 A69 0.73361 0.00087 0.00000 0.00945 0.00917 0.74279 A70 2.88999 -0.00039 0.00000 -0.00620 -0.00620 2.88379 A71 2.92779 -0.00271 0.00000 0.00674 0.00677 2.93456 D1 3.11491 0.00007 0.00000 0.01020 0.01021 3.12512 D2 -1.03743 0.00004 0.00000 0.01014 0.01015 -1.02728 D3 0.97751 0.00024 0.00000 0.01305 0.01306 0.99057 D4 -1.03826 -0.00031 0.00000 0.00394 0.00394 -1.03432 D5 1.09259 -0.00035 0.00000 0.00388 0.00388 1.09647 D6 3.10753 -0.00015 0.00000 0.00679 0.00679 3.11432 D7 0.98474 0.00017 0.00000 0.01377 0.01376 0.99850 D8 3.11558 0.00013 0.00000 0.01371 0.01370 3.12928 D9 -1.15266 0.00033 0.00000 0.01662 0.01661 -1.13605 D10 -1.03450 0.00007 0.00000 -0.03314 -0.03314 -1.06763 D11 0.99430 -0.00039 0.00000 -0.03402 -0.03404 0.96026 D12 3.10792 0.00054 0.00000 -0.01933 -0.01930 3.08861 D13 3.09785 -0.00020 0.00000 -0.03189 -0.03190 3.06596 D14 -1.15653 -0.00067 0.00000 -0.03277 -0.03280 -1.18933 D15 0.95708 0.00026 0.00000 -0.01808 -0.01806 0.93902 D16 1.09889 -0.00040 0.00000 -0.03996 -0.03996 1.05893 D17 3.12769 -0.00087 0.00000 -0.04084 -0.04086 3.08683 D18 -1.04188 0.00006 0.00000 -0.02615 -0.02613 -1.06801 D19 3.13594 -0.00005 0.00000 0.00152 0.00152 3.13746 D20 -1.04877 -0.00005 0.00000 0.00116 0.00115 -1.04761 D21 1.03826 -0.00011 0.00000 0.00045 0.00044 1.03871 D22 1.00608 -0.00000 0.00000 0.00120 0.00120 1.00728 D23 3.10456 -0.00000 0.00000 0.00083 0.00083 3.10539 D24 -1.09160 -0.00006 0.00000 0.00012 0.00012 -1.09148 D25 -1.01070 0.00010 0.00000 0.00050 0.00050 -1.01020 D26 1.08778 0.00009 0.00000 0.00013 0.00013 1.08791 D27 -3.10838 0.00004 0.00000 -0.00058 -0.00058 -3.10895 D28 3.13788 -0.00185 0.00000 -0.03769 -0.03771 3.10017 D29 0.86874 -0.00069 0.00000 -0.02168 -0.02169 0.84705 D30 -1.04589 -0.00090 0.00000 -0.02019 -0.02029 -1.06619 D31 0.99688 -0.00134 0.00000 -0.02993 -0.02987 0.96701 D32 -1.27226 -0.00017 0.00000 -0.01392 -0.01386 -1.28612 D33 3.09629 -0.00038 0.00000 -0.01244 -0.01246 3.08383 D34 -1.04455 -0.00053 0.00000 -0.02271 -0.02268 -1.06723 D35 2.96950 0.00064 0.00000 -0.00670 -0.00666 2.96284 D36 1.05486 0.00043 0.00000 -0.00522 -0.00526 1.04960 D37 -2.95252 0.00056 0.00000 -0.01000 -0.01004 -2.96255 D38 0.86929 -0.00001 0.00000 -0.02608 -0.02611 0.84318 D39 -1.20624 0.00124 0.00000 0.01578 0.01572 -1.19052 D40 -0.68412 -0.00063 0.00000 -0.02260 -0.02256 -0.70668 D41 3.13769 -0.00119 0.00000 -0.03868 -0.03863 3.09905 D42 1.06216 0.00006 0.00000 0.00319 0.00320 1.06535 D43 1.25453 -0.00145 0.00000 -0.03887 -0.03885 1.21568 D44 -1.20685 -0.00202 0.00000 -0.05495 -0.05492 -1.26177 D45 3.00081 -0.00077 0.00000 -0.01309 -0.01309 2.98771 D46 -1.45112 -0.00015 0.00000 -0.06704 -0.06716 -1.51828 D47 0.84421 -0.00168 0.00000 -0.06575 -0.06566 0.77855 D48 2.87419 -0.00122 0.00000 -0.07267 -0.07264 2.80156 D49 1.10164 0.00077 0.00000 0.04401 0.04396 1.14561 D50 -3.09935 0.00029 0.00000 0.03521 0.03512 -3.06422 D51 -0.94741 0.00009 0.00000 0.02292 0.02289 -0.92452 D52 -1.36743 0.00049 0.00000 0.02933 0.02932 -1.33811 D53 0.71476 0.00001 0.00000 0.02053 0.02048 0.73524 D54 2.86670 -0.00019 0.00000 0.00824 0.00825 2.87495 D55 -3.04606 0.00030 0.00000 0.01919 0.01919 -3.02687 D56 -0.96386 -0.00018 0.00000 0.01039 0.01035 -0.95351 D57 1.18807 -0.00038 0.00000 -0.00191 -0.00188 1.18619 D58 1.82014 -0.00002 0.00000 -0.02074 -0.02069 1.79945 D59 -2.43247 -0.00029 0.00000 -0.01056 -0.01044 -2.44291 D60 -0.44282 -0.00002 0.00000 -0.00378 -0.00397 -0.44679 D61 -0.77212 -0.00036 0.00000 -0.01944 -0.01963 -0.79175 D62 -2.83534 -0.00067 0.00000 -0.03014 -0.03018 -2.86552 D63 1.41038 -0.00048 0.00000 -0.03334 -0.03343 1.37695 D64 0.65644 0.00052 0.00000 0.00858 0.00873 0.66517 D65 1.08546 -0.00148 0.00000 -0.09163 -0.09163 0.99383 D66 -3.12744 -0.00048 0.00000 -0.07955 -0.07955 3.07620 D67 -1.03971 -0.00231 0.00000 -0.09739 -0.09738 -1.13709 D68 2.99320 0.00019 0.00000 0.07012 0.07011 3.06331 D69 -1.17352 -0.00014 0.00000 0.06175 0.06172 -1.11180 D70 0.88028 0.00064 0.00000 0.07689 0.07691 0.95719 D71 0.91515 -0.00010 0.00000 0.06288 0.06289 0.97805 D72 3.03163 -0.00044 0.00000 0.05451 0.05449 3.08612 D73 -1.19776 0.00034 0.00000 0.06965 0.06969 -1.12807 D74 -1.12916 0.00093 0.00000 0.06401 0.06401 -1.06515 D75 0.98731 0.00060 0.00000 0.05564 0.05561 1.04292 D76 3.04111 0.00138 0.00000 0.07078 0.07081 3.11191 D77 0.94417 -0.00007 0.00000 0.03959 0.03958 0.98375 D78 3.05232 0.00005 0.00000 0.04123 0.04122 3.09355 D79 -1.12139 0.00017 0.00000 0.04311 0.04310 -1.07829 D80 3.06235 0.00005 0.00000 0.05018 0.05019 3.11255 D81 -1.11268 0.00017 0.00000 0.05183 0.05184 -1.06085 D82 0.99678 0.00028 0.00000 0.05371 0.05372 1.05050 D83 -1.17963 0.00046 0.00000 0.05967 0.05967 -1.11996 D84 0.92852 0.00058 0.00000 0.06132 0.06131 0.98984 D85 3.03799 0.00069 0.00000 0.06320 0.06319 3.10118 D86 -0.96157 0.00056 0.00000 0.00376 0.00370 -0.95787 D87 1.11747 0.00009 0.00000 -0.01035 -0.01038 1.10710 D88 -3.06241 0.00030 0.00000 -0.00448 -0.00452 -3.06694 D89 -3.12417 0.00029 0.00000 -0.00083 -0.00084 -3.12500 D90 -1.04513 -0.00018 0.00000 -0.01493 -0.01491 -1.06004 D91 1.05817 0.00003 0.00000 -0.00906 -0.00906 1.04911 D92 1.12474 -0.00040 0.00000 -0.00976 -0.00974 1.11500 D93 -3.07941 -0.00087 0.00000 -0.02387 -0.02382 -3.10323 D94 -0.97611 -0.00067 0.00000 -0.01800 -0.01796 -0.99407 Item Value Threshold Converged? Maximum Force 0.006496 0.000450 NO RMS Force 0.001077 0.000300 NO Maximum Displacement 0.549660 0.001800 NO RMS Displacement 0.122082 0.001200 NO Predicted change in Energy=-1.434702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205635 -0.065732 -0.240214 2 6 0 0.610335 -0.079625 1.238247 3 6 0 2.127353 -0.139493 1.448903 4 1 0 2.387679 -0.144048 2.514244 5 1 0 2.553586 -1.044561 0.997865 6 1 0 2.623892 0.723186 0.987269 7 1 0 0.209424 0.817502 1.732568 8 1 0 0.138252 -0.937571 1.739562 9 6 0 -1.311751 -0.029028 -0.465583 10 1 0 -1.778499 -0.926839 -0.029415 11 1 0 -1.729139 0.832390 0.075157 12 6 0 -1.672674 0.058949 -1.950641 13 6 0 -3.068006 0.048987 -2.319525 14 1 0 -3.253148 -0.062636 -3.385360 15 6 0 -4.061398 0.946484 -1.626832 16 1 0 -3.804568 1.989722 -1.867441 17 1 0 -5.081913 0.761425 -1.968614 18 1 0 -4.028505 0.838278 -0.539378 19 1 0 -1.116475 -0.688120 -2.532147 20 1 0 0.644610 0.799861 -0.753144 21 1 0 0.619943 -0.959277 -0.733717 22 1 0 -1.176655 1.123729 -2.370757 23 8 0 -0.183496 2.132111 -2.786710 24 6 0 -0.510316 3.476235 -2.758192 25 6 0 -0.964828 3.943285 -1.349382 26 1 0 -1.151350 5.025797 -1.297601 27 1 0 -1.888073 3.429734 -1.052810 28 1 0 -0.193452 3.693644 -0.610312 29 6 0 0.748961 4.293925 -3.153477 30 1 0 1.110496 3.962945 -4.135125 31 1 0 0.560564 5.376181 -3.202247 32 1 0 1.551876 4.118024 -2.426350 33 6 0 -1.635552 3.801218 -3.778548 34 1 0 -1.335307 3.460866 -4.778088 35 1 0 -2.558581 3.271665 -3.511601 36 1 0 -1.869663 4.874098 -3.837004 37 35 0 -4.002457 -2.088906 -1.857206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532913 0.000000 3 C 2.559601 1.532744 0.000000 4 H 3.514896 2.188897 1.096696 0.000000 5 H 2.829103 2.182913 1.097386 1.771399 0.000000 6 H 2.824372 2.182180 1.097211 1.771876 1.769176 7 H 2.161477 1.099963 2.162119 2.506071 3.082558 8 H 2.164291 1.100114 2.162853 2.507934 2.528913 9 C 1.534470 2.569049 3.937625 4.751671 4.256033 10 H 2.173184 2.833950 4.249826 4.943684 4.453777 11 H 2.156253 2.767253 4.207643 4.883725 4.766137 12 C 2.543452 3.924327 5.102596 6.038450 5.269981 13 C 3.879873 5.119031 6.420929 7.291576 6.618400 14 H 4.674947 6.025324 7.233657 8.162774 7.341321 15 C 4.599441 5.575542 6.995723 7.741342 7.389947 16 H 4.791084 5.780906 7.121754 7.880106 7.605457 17 H 5.624030 6.587337 8.028984 8.758465 8.388232 18 H 4.339893 5.051865 6.542468 7.173353 7.016561 19 H 2.718142 4.191421 5.164510 6.167753 5.104643 20 H 1.097746 2.177225 2.816012 3.821659 3.179955 21 H 1.101645 2.159288 2.776358 3.786653 2.597042 22 H 2.804417 4.203131 5.205958 6.178590 5.473920 23 O 3.386234 4.660711 5.332975 6.316008 5.648528 24 C 4.404354 5.465485 6.142511 7.021639 6.628202 25 C 4.321163 5.035947 5.836185 6.547763 6.539680 26 H 5.374304 5.966523 6.706221 7.333634 7.472949 27 H 4.154781 4.879199 5.926348 6.616483 6.629700 28 H 3.798572 4.277943 4.931474 5.581484 5.708155 29 C 5.271519 6.199548 6.537359 7.382687 6.999268 30 H 5.676208 6.742822 7.003239 7.919135 7.314725 31 H 6.205968 7.034649 7.383136 8.154113 7.927106 32 H 4.908704 5.651197 5.785777 6.578244 6.275425 33 C 5.555455 6.728535 7.550821 8.446937 7.990280 34 H 5.950101 7.246854 7.982983 8.946181 8.293612 35 H 5.429648 6.620743 7.628930 8.511369 8.068417 36 H 6.453346 7.513184 8.309816 9.145770 8.830154 37 Br 4.941248 5.907359 7.232229 7.982849 7.226603 6 7 8 9 10 6 H 0.000000 7 H 2.528641 0.000000 8 H 3.082607 1.756529 0.000000 9 C 4.262147 2.804006 2.791169 0.000000 10 H 4.810123 3.177916 2.608320 1.101890 0.000000 11 H 4.448905 2.550541 3.064336 1.099387 1.763025 12 C 5.247190 4.205202 4.229670 1.530818 2.161963 13 C 6.617185 5.267980 5.265888 2.554920 2.803509 14 H 7.367293 6.241573 6.207409 3.506458 3.766138 15 C 7.181678 5.435267 5.702573 3.140172 3.357485 16 H 7.146929 5.517816 6.093057 3.500671 3.998702 17 H 8.253372 6.457564 6.624748 4.134977 4.186080 18 H 6.826294 4.808556 5.070412 2.852791 2.904862 19 H 5.326201 4.713034 4.459155 2.177894 2.599794 20 H 2.636755 2.523581 3.080365 2.144084 3.062145 21 H 3.131819 3.067252 2.519843 2.160718 2.499924 22 H 5.087331 4.341920 4.782537 2.230872 3.170004 23 O 4.910134 4.722971 5.478468 3.366172 4.416320 24 C 5.606338 5.268189 6.334991 4.264414 5.333064 25 C 5.357974 4.543985 5.880571 4.084204 5.111015 26 H 6.163242 5.361285 6.815364 5.125352 6.118455 27 H 5.643151 4.356786 5.565671 3.555280 4.476502 28 H 4.394692 3.731432 5.203852 3.889707 4.919214 29 C 5.780253 6.020802 7.189113 5.491742 6.588186 30 H 6.247025 6.718300 7.711825 5.938742 7.008075 31 H 6.592400 6.727351 8.028903 6.341228 7.434120 32 H 4.932235 5.476516 6.701656 5.407680 6.502872 33 C 7.094375 6.532909 7.486791 5.074580 6.035806 34 H 7.510626 7.194596 7.999837 5.547758 6.480607 35 H 7.320698 6.417638 7.250192 4.661264 5.510134 36 H 7.790746 7.197132 8.300922 5.976486 6.939518 37 Br 7.739987 6.250890 5.604265 3.663279 3.104385 11 12 13 14 15 11 H 0.000000 12 C 2.169160 0.000000 13 C 2.853206 1.443304 0.000000 14 H 3.885724 2.138013 1.087539 0.000000 15 C 2.889501 2.568769 1.507366 2.182661 0.000000 16 H 3.069285 2.877461 2.124466 2.611573 1.101000 17 H 3.927229 3.480906 2.164839 2.455733 1.092022 18 H 2.380079 2.854638 2.171281 3.084224 1.093319 19 H 3.079827 1.098006 2.096904 2.384234 3.487706 20 H 2.514323 2.711596 4.098887 4.781734 4.788668 21 H 3.063092 2.788150 4.139124 4.778704 5.132693 22 H 2.524403 1.247513 2.175984 2.597827 2.984390 23 O 3.502652 2.686012 3.588602 3.820741 4.217720 24 C 4.062427 3.698791 4.298865 4.521070 4.504420 25 C 3.505874 3.993823 4.531015 5.042719 4.318165 26 H 4.450053 5.036648 5.430151 5.887992 5.021711 27 H 2.836154 3.494952 3.798192 4.415979 3.349535 28 H 3.318881 4.146756 4.946513 5.583213 4.851928 29 C 5.342966 5.024555 5.769247 5.920327 6.056036 30 H 5.965766 5.268698 6.006275 5.984048 6.491460 31 H 6.052285 5.901425 6.505745 6.645198 6.592927 32 H 5.274276 5.205777 6.157255 6.440953 6.496672 33 C 4.865567 4.164996 4.273162 4.207206 4.320199 34 H 5.533351 4.436363 4.548373 4.246513 4.866632 35 H 4.416205 3.680077 3.473645 3.408213 3.349221 36 H 5.626736 5.175213 5.198121 5.146781 5.011459 37 Br 4.175640 3.170158 2.378555 2.646222 3.044690 16 17 18 19 20 16 H 0.000000 17 H 1.774982 0.000000 18 H 1.771927 1.777158 0.000000 19 H 3.852079 4.259512 3.844598 0.000000 20 H 4.738419 5.854221 4.678159 2.912105 0.000000 21 H 5.436748 6.082512 4.987689 2.514562 1.759418 22 H 2.812330 3.942591 3.401247 1.820018 2.457350 23 O 3.738649 5.151947 4.637737 2.981435 2.568276 24 C 3.722264 5.375233 4.925404 4.214306 3.537945 25 C 3.485530 5.240045 4.436586 4.782451 3.581467 26 H 4.072105 5.838190 5.136949 5.845868 4.623899 27 H 2.531840 4.261360 3.400105 4.443031 3.663402 28 H 4.186153 5.860029 4.781817 4.872912 3.016078 29 C 5.262876 6.919650 6.449744 5.355994 4.240398 30 H 5.761410 7.299961 7.007301 5.400124 4.654024 31 H 5.683677 7.392927 6.981618 6.327499 5.191135 32 H 5.790816 7.448721 6.742259 5.498210 3.825305 33 C 3.411521 4.938989 4.999746 4.687975 4.833255 34 H 4.090645 5.405292 5.665505 4.722947 5.215477 35 H 2.428811 3.879345 4.112926 4.326534 4.896870 36 H 3.992826 5.542880 5.641169 5.762656 5.694837 37 Br 4.083439 3.049922 3.210258 3.278206 5.582039 21 22 23 24 25 21 H 0.000000 22 H 3.201028 0.000000 23 O 3.796969 1.475200 0.000000 24 C 5.004973 2.475560 1.383581 0.000000 25 C 5.188994 3.006322 2.440645 1.552244 0.000000 26 H 6.267102 4.047029 3.395234 2.223824 1.099684 27 H 5.065115 2.749684 2.756051 2.192875 1.097301 28 H 4.725094 3.266545 2.678656 2.181985 1.097072 29 C 5.785155 3.790882 2.382737 1.552626 2.512923 30 H 6.003206 4.050333 2.616216 2.181711 3.473862 31 H 6.799647 4.668260 3.354145 2.225705 2.795196 32 H 5.432540 4.051392 2.661809 2.185097 2.743027 33 C 6.084453 3.059642 2.424485 1.553350 2.524065 34 H 6.302191 3.358962 2.656661 2.181932 3.482242 35 H 5.976665 2.797297 2.732230 2.192000 2.768812 36 H 7.060934 4.086001 3.385966 2.228380 2.805959 37 Br 4.889260 4.309283 5.767619 6.631563 6.772917 26 27 28 29 30 26 H 0.000000 27 H 1.774852 0.000000 28 H 1.778923 1.771212 0.000000 29 C 2.755194 3.480456 2.777800 0.000000 30 H 3.781156 4.333173 3.767906 1.097218 0.000000 31 H 2.584781 3.795333 3.180818 1.099614 1.780428 32 H 3.066849 3.767440 2.554265 1.097419 1.771659 33 C 2.808763 2.762501 3.482664 2.513837 2.773821 34 H 3.820555 3.766194 4.327630 2.770834 2.578262 35 H 3.155801 2.553473 3.766880 3.480389 3.785337 36 H 2.643399 3.136600 3.822918 2.767851 3.130562 37 Br 7.685114 5.964316 7.035705 8.062061 8.243549 31 32 33 34 35 31 H 0.000000 32 H 1.779797 0.000000 33 C 2.763251 3.476853 0.000000 34 H 3.121863 3.781317 1.097755 0.000000 35 H 3.775414 4.334738 1.097119 1.770928 0.000000 36 H 2.561446 3.777370 1.099680 1.779999 1.774341 37 Br 8.851995 8.348684 6.632296 6.815073 5.792885 36 37 36 H 0.000000 37 Br 7.546644 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552140 2.280731 -0.305576 2 6 0 -0.723404 3.542347 0.548133 3 6 0 -1.612079 4.602493 -0.111905 4 1 0 -1.720246 5.490908 0.521942 5 1 0 -1.192569 4.927541 -1.072432 6 1 0 -2.616839 4.207928 -0.308497 7 1 0 -1.150443 3.265346 1.523236 8 1 0 0.264301 3.976568 0.762936 9 6 0 0.354149 1.220108 0.333421 10 1 0 1.366560 1.629576 0.480117 11 1 0 -0.032546 0.980642 1.334308 12 6 0 0.439985 -0.051962 -0.513853 13 6 0 1.299836 -1.119980 -0.063164 14 1 0 1.451817 -1.915127 -0.789378 15 6 0 1.251145 -1.607906 1.362216 16 1 0 0.265300 -2.067748 1.532087 17 1 0 2.015381 -2.362838 1.558510 18 1 0 1.366674 -0.793434 2.082380 19 1 0 0.648977 0.192074 -1.563799 20 1 0 -1.525733 1.815837 -0.508153 21 1 0 -0.136207 2.564624 -1.285384 22 1 0 -0.720247 -0.504384 -0.587768 23 8 0 -2.146072 -0.638392 -0.941720 24 6 0 -2.990308 -1.383345 -0.137602 25 6 0 -3.004855 -0.878528 1.330189 26 1 0 -3.731200 -1.413674 1.958955 27 1 0 -2.014540 -0.996689 1.787774 28 1 0 -3.255653 0.189278 1.351527 29 6 0 -4.432136 -1.265789 -0.701480 30 1 0 -4.445613 -1.588889 -1.749961 31 1 0 -5.161880 -1.871187 -0.144597 32 1 0 -4.760720 -0.219149 -0.671398 33 6 0 -2.591136 -2.884513 -0.144859 34 1 0 -2.559950 -3.251881 -1.178849 35 1 0 -1.589868 -3.016132 0.283871 36 1 0 -3.285531 -3.519390 0.424388 37 35 0 3.573000 -0.438131 -0.222319 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5132881 0.2607608 0.1873066 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.2952917246 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999730 -0.003623 -0.003065 0.022731 Ang= -2.66 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= 21290688. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 1014. Iteration 1 A*A^-1 deviation from orthogonality is 6.76D-15 for 2256 1014. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 1014. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2662 2661. Error on total polarization charges = 0.01032 SCF Done: E(RB3LYP) = -3080.64327761 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0068 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 0.000007708 -0.000236349 -0.000463949 2 6 0.000026126 0.000154977 0.000034565 3 6 -0.000017243 0.000033746 0.000064517 4 1 -0.000010314 0.000005159 -0.000010403 5 1 -0.000012059 -0.000000693 -0.000002190 6 1 0.000015437 -0.000010090 -0.000007817 7 1 0.000020237 -0.000010042 0.000014058 8 1 -0.000016247 0.000016422 -0.000061412 9 6 0.000011561 -0.000620423 -0.000189364 10 1 -0.000154982 0.000167242 -0.000056229 11 1 0.000079156 0.000048376 0.000050771 12 6 -0.000281288 0.000225534 0.000150161 13 6 -0.000359474 -0.000495703 0.000231925 14 1 0.000044479 -0.000030194 -0.000101471 15 6 0.000646834 0.000632387 0.000137340 16 1 -0.000103797 0.000037146 0.000213121 17 1 0.000092597 -0.000284038 -0.000031276 18 1 -0.000103386 -0.000166721 -0.000289671 19 1 0.000178777 0.000155765 -0.000059321 20 1 0.000016715 -0.000513408 0.000181113 21 1 -0.000010015 0.000023001 0.000091312 22 1 -0.000160413 -0.000464250 0.000676484 23 8 0.000149045 -0.000166526 0.000200499 24 6 0.000107854 0.000256113 -0.000895603 25 6 -0.000117520 0.000416273 -0.000345899 26 1 -0.000150390 -0.000014159 -0.000026867 27 1 -0.000086925 -0.000349907 -0.000037578 28 1 0.000049106 0.000435980 0.000025961 29 6 -0.000061815 -0.000087085 0.000164313 30 1 -0.000081708 0.000131041 0.000000406 31 1 0.000044189 0.000019935 0.000167496 32 1 0.000170599 -0.000075653 -0.000081394 33 6 0.000258290 0.000413694 -0.000058603 34 1 0.000073164 0.000217237 0.000258815 35 1 -0.000283991 -0.000356317 0.000151078 36 1 -0.000054599 0.000039379 0.000021010 37 35 0.000074289 0.000452151 -0.000115898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895603 RMS 0.000235190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002209023 RMS 0.000286785 Search for a saddle point. Step number 22 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 17 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 --- -0.03187 0.00167 0.00175 0.00241 0.00272 Eigenvalues --- 0.00365 0.00377 0.00455 0.00701 0.00909 Eigenvalues --- 0.01200 0.02043 0.02286 0.02675 0.03139 Eigenvalues --- 0.03290 0.03375 0.03629 0.03831 0.03994 Eigenvalues --- 0.03996 0.04052 0.04177 0.04311 0.04531 Eigenvalues --- 0.04576 0.04593 0.04660 0.04716 0.04722 Eigenvalues --- 0.04777 0.04871 0.04925 0.05365 0.05920 Eigenvalues --- 0.06319 0.06410 0.06680 0.06732 0.07136 Eigenvalues --- 0.07383 0.07515 0.07726 0.08244 0.09780 Eigenvalues --- 0.09942 0.10881 0.11355 0.11711 0.11967 Eigenvalues --- 0.12131 0.12344 0.12390 0.12496 0.12644 Eigenvalues --- 0.13306 0.13556 0.13637 0.14068 0.14372 Eigenvalues --- 0.14584 0.15788 0.15897 0.16141 0.16972 Eigenvalues --- 0.17338 0.17922 0.18474 0.20146 0.20610 Eigenvalues --- 0.22723 0.24322 0.24414 0.25646 0.27859 Eigenvalues --- 0.28444 0.29464 0.31223 0.31940 0.32269 Eigenvalues --- 0.32418 0.32661 0.32721 0.32743 0.32911 Eigenvalues --- 0.32975 0.33071 0.33157 0.33251 0.33268 Eigenvalues --- 0.33337 0.33428 0.33483 0.33519 0.33718 Eigenvalues --- 0.33819 0.33930 0.34031 0.34152 0.34284 Eigenvalues --- 0.34479 0.38687 0.44820 0.79701 1.66292 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.68548 -0.41214 -0.38914 0.13897 0.12178 D44 R14 D61 A44 D54 1 0.11186 0.10461 0.10396 0.09998 0.09508 RFO step: Lambda0=1.464625054D-05 Lambda=-6.08489397D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07417300 RMS(Int)= 0.00166830 Iteration 2 RMS(Cart)= 0.00261787 RMS(Int)= 0.00005831 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00005829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89679 0.00005 0.00000 0.00121 0.00121 2.89800 R2 2.89973 0.00005 0.00000 0.00008 0.00009 2.89981 R3 2.07444 -0.00048 0.00000 -0.00097 -0.00097 2.07347 R4 2.08181 -0.00007 0.00000 -0.00111 -0.00111 2.08070 R5 2.89647 0.00001 0.00000 -0.00035 -0.00035 2.89612 R6 2.07863 0.00000 0.00000 -0.00027 -0.00027 2.07836 R7 2.07891 -0.00004 0.00000 -0.00020 -0.00020 2.07871 R8 2.07246 -0.00001 0.00000 -0.00011 -0.00011 2.07235 R9 2.07376 -0.00002 0.00000 -0.00010 -0.00010 2.07366 R10 2.07343 0.00001 0.00000 0.00012 0.00012 2.07354 R11 2.08227 -0.00009 0.00000 -0.00010 -0.00010 2.08217 R12 2.07754 0.00004 0.00000 0.00079 0.00079 2.07833 R13 2.89283 -0.00025 0.00000 -0.00427 -0.00427 2.88855 R14 2.72745 -0.00031 0.00000 -0.00670 -0.00670 2.72075 R15 2.07493 0.00002 0.00000 0.00042 0.00042 2.07535 R16 2.35746 0.00022 0.00000 0.02312 0.02312 2.38058 R17 2.05515 0.00009 0.00000 0.00059 0.00059 2.05574 R18 2.84851 -0.00007 0.00000 0.01631 0.01630 2.86481 R19 4.49482 -0.00040 0.00000 -0.00836 -0.00835 4.48647 R20 2.08059 -0.00004 0.00000 -0.00210 -0.00210 2.07849 R21 2.06362 -0.00003 0.00000 -0.00020 -0.00020 2.06343 R22 2.06607 -0.00028 0.00000 -0.00282 -0.00283 2.06325 R23 6.06651 -0.00010 0.00000 -0.03256 -0.03256 6.03395 R24 2.78772 0.00068 0.00000 -0.03688 -0.03688 2.75085 R25 2.61459 0.00098 0.00000 0.00587 0.00587 2.62046 R26 2.93332 -0.00014 0.00000 -0.00029 -0.00029 2.93302 R27 2.93404 -0.00002 0.00000 -0.00409 -0.00409 2.92995 R28 2.93541 -0.00015 0.00000 -0.00175 -0.00175 2.93365 R29 2.07810 0.00001 0.00000 -0.00043 -0.00043 2.07767 R30 2.07360 0.00023 0.00000 0.00041 0.00041 2.07401 R31 2.07317 -0.00005 0.00000 0.00078 0.00078 2.07394 R32 2.07344 -0.00006 0.00000 -0.00024 -0.00024 2.07321 R33 2.07797 0.00000 0.00000 0.00002 0.00002 2.07799 R34 2.07382 0.00007 0.00000 0.00002 0.00002 2.07384 R35 2.07446 -0.00027 0.00000 -0.00145 -0.00145 2.07301 R36 2.07325 0.00045 0.00000 0.00265 0.00265 2.07590 R37 2.07809 0.00004 0.00000 -0.00018 -0.00018 2.07791 A1 1.98552 -0.00017 0.00000 -0.00309 -0.00310 1.98242 A2 1.93075 -0.00012 0.00000 -0.00773 -0.00774 1.92301 A3 1.90225 0.00012 0.00000 0.00334 0.00334 1.90559 A4 1.88383 0.00021 0.00000 0.00056 0.00052 1.88435 A5 1.90234 0.00004 0.00000 0.00510 0.00509 1.90743 A6 1.85444 -0.00007 0.00000 0.00232 0.00232 1.85677 A7 1.97600 0.00011 0.00000 0.00258 0.00257 1.97857 A8 1.90691 -0.00001 0.00000 -0.00240 -0.00239 1.90451 A9 1.91058 -0.00006 0.00000 -0.00030 -0.00030 1.91028 A10 1.90798 -0.00007 0.00000 -0.00116 -0.00116 1.90682 A11 1.90883 0.00001 0.00000 0.00082 0.00082 1.90965 A12 1.84925 0.00002 0.00000 0.00030 0.00030 1.84954 A13 1.94831 -0.00001 0.00000 -0.00063 -0.00063 1.94768 A14 1.93922 -0.00000 0.00000 0.00095 0.00095 1.94017 A15 1.93839 0.00002 0.00000 -0.00026 -0.00026 1.93812 A16 1.87930 0.00001 0.00000 0.00021 0.00021 1.87952 A17 1.88026 -0.00001 0.00000 -0.00023 -0.00023 1.88003 A18 1.87523 -0.00001 0.00000 -0.00004 -0.00004 1.87519 A19 1.91904 -0.00014 0.00000 0.00424 0.00424 1.92328 A20 1.89856 0.00017 0.00000 -0.00337 -0.00336 1.89520 A21 1.95735 0.00003 0.00000 0.00099 0.00097 1.95833 A22 1.85763 -0.00002 0.00000 -0.00342 -0.00342 1.85421 A23 1.90812 0.00007 0.00000 0.00168 0.00167 1.90979 A24 1.92049 -0.00011 0.00000 -0.00036 -0.00035 1.92014 A25 2.06631 0.00002 0.00000 0.00353 0.00359 2.06989 A26 1.93396 -0.00044 0.00000 0.00185 0.00195 1.93592 A27 1.85668 0.00107 0.00000 0.01182 0.01184 1.86852 A28 1.92801 0.00041 0.00000 0.00725 0.00698 1.93499 A29 1.87991 -0.00114 0.00000 -0.01023 -0.01027 1.86964 A30 1.77314 0.00009 0.00000 -0.01816 -0.01816 1.75498 A31 1.99959 0.00010 0.00000 0.00006 0.00000 1.99959 A32 2.11246 -0.00041 0.00000 -0.00432 -0.00430 2.10816 A33 1.91382 0.00022 0.00000 0.00863 0.00856 1.92238 A34 1.98154 0.00019 0.00000 0.00025 0.00027 1.98181 A35 1.60216 -0.00011 0.00000 0.01262 0.01262 1.61477 A36 1.75884 0.00012 0.00000 -0.01331 -0.01329 1.74554 A37 1.88600 0.00026 0.00000 0.01215 0.01219 1.89819 A38 1.95104 -0.00029 0.00000 -0.01248 -0.01258 1.93846 A39 1.95878 0.00006 0.00000 -0.00758 -0.00766 1.95111 A40 1.88617 0.00008 0.00000 0.00568 0.00573 1.89190 A41 1.87982 -0.00012 0.00000 0.00805 0.00806 1.88788 A42 1.89932 0.00001 0.00000 -0.00437 -0.00456 1.89476 A43 1.24737 -0.00002 0.00000 0.00229 0.00222 1.24960 A44 2.09350 0.00008 0.00000 -0.00324 -0.00324 2.09026 A45 1.96079 0.00033 0.00000 -0.00049 -0.00049 1.96030 A46 1.89104 -0.00002 0.00000 -0.00052 -0.00053 1.89051 A47 1.93994 -0.00003 0.00000 0.00281 0.00279 1.94273 A48 1.88609 -0.00001 0.00000 0.00059 0.00061 1.88669 A49 1.89771 -0.00049 0.00000 -0.00860 -0.00860 1.88911 A50 1.88611 0.00023 0.00000 0.00656 0.00656 1.89266 A51 1.96990 -0.00001 0.00000 -0.00176 -0.00177 1.96813 A52 1.92927 -0.00032 0.00000 -0.00590 -0.00590 1.92337 A53 1.91461 0.00029 0.00000 0.00711 0.00711 1.92172 A54 1.88102 0.00013 0.00000 0.00139 0.00138 1.88240 A55 1.88761 -0.00017 0.00000 -0.00260 -0.00260 1.88501 A56 1.87865 0.00009 0.00000 0.00188 0.00189 1.88054 A57 1.91363 0.00000 0.00000 0.00380 0.00380 1.91743 A58 1.97215 -0.00003 0.00000 -0.00119 -0.00119 1.97097 A59 1.91804 0.00014 0.00000 -0.00257 -0.00257 1.91547 A60 1.88985 -0.00000 0.00000 -0.00093 -0.00093 1.88892 A61 1.87902 -0.00007 0.00000 -0.00007 -0.00007 1.87895 A62 1.88861 -0.00005 0.00000 0.00099 0.00099 1.88960 A63 1.91252 -0.00012 0.00000 0.00441 0.00441 1.91693 A64 1.92691 -0.00017 0.00000 -0.00632 -0.00632 1.92059 A65 1.97496 0.00010 0.00000 -0.00088 -0.00089 1.97407 A66 1.87759 0.00013 0.00000 0.00155 0.00156 1.87915 A67 1.88842 -0.00000 0.00000 -0.00034 -0.00034 1.88808 A68 1.88046 0.00008 0.00000 0.00177 0.00176 1.88222 A69 0.74279 -0.00003 0.00000 0.00537 0.00534 0.74812 A70 2.88379 0.00221 0.00000 0.04468 0.04474 2.92852 A71 2.93456 0.00033 0.00000 -0.02158 -0.02167 2.91289 D1 3.12512 0.00002 0.00000 0.00767 0.00765 3.13277 D2 -1.02728 -0.00001 0.00000 0.00619 0.00618 -1.02110 D3 0.99057 -0.00003 0.00000 0.00504 0.00503 0.99560 D4 -1.03432 0.00008 0.00000 0.00039 0.00041 -1.03391 D5 1.09647 0.00005 0.00000 -0.00108 -0.00107 1.09540 D6 3.11432 0.00003 0.00000 -0.00223 -0.00221 3.11211 D7 0.99850 -0.00000 0.00000 0.00076 0.00075 0.99925 D8 3.12928 -0.00003 0.00000 -0.00071 -0.00072 3.12857 D9 -1.13605 -0.00005 0.00000 -0.00186 -0.00187 -1.13791 D10 -1.06763 -0.00017 0.00000 -0.07248 -0.07248 -1.14012 D11 0.96026 -0.00018 0.00000 -0.07616 -0.07616 0.88411 D12 3.08861 -0.00018 0.00000 -0.07829 -0.07829 3.01032 D13 3.06596 -0.00006 0.00000 -0.06088 -0.06088 3.00508 D14 -1.18933 -0.00007 0.00000 -0.06456 -0.06456 -1.25389 D15 0.93902 -0.00007 0.00000 -0.06669 -0.06669 0.87233 D16 1.05893 -0.00010 0.00000 -0.06655 -0.06655 0.99238 D17 3.08683 -0.00011 0.00000 -0.07023 -0.07023 3.01660 D18 -1.06801 -0.00012 0.00000 -0.07236 -0.07236 -1.14037 D19 3.13746 -0.00001 0.00000 -0.01269 -0.01269 3.12477 D20 -1.04761 -0.00000 0.00000 -0.01219 -0.01219 -1.05981 D21 1.03871 -0.00000 0.00000 -0.01179 -0.01179 1.02691 D22 1.00728 -0.00001 0.00000 -0.01053 -0.01053 0.99675 D23 3.10539 -0.00001 0.00000 -0.01003 -0.01003 3.09536 D24 -1.09148 -0.00001 0.00000 -0.00963 -0.00963 -1.10111 D25 -1.01020 -0.00001 0.00000 -0.01069 -0.01069 -1.02089 D26 1.08791 -0.00000 0.00000 -0.01020 -0.01020 1.07771 D27 -3.10895 -0.00000 0.00000 -0.00980 -0.00980 -3.11875 D28 3.10017 -0.00007 0.00000 0.01659 0.01654 3.11671 D29 0.84705 -0.00024 0.00000 0.00081 0.00086 0.84791 D30 -1.06619 -0.00069 0.00000 0.01504 0.01504 -1.05114 D31 0.96701 0.00004 0.00000 0.00935 0.00930 0.97631 D32 -1.28612 -0.00013 0.00000 -0.00642 -0.00638 -1.29249 D33 3.08383 -0.00058 0.00000 0.00780 0.00781 3.09164 D34 -1.06723 0.00009 0.00000 0.01272 0.01267 -1.05456 D35 2.96284 -0.00008 0.00000 -0.00305 -0.00301 2.95982 D36 1.04960 -0.00053 0.00000 0.01117 0.01118 1.06078 D37 -2.96255 0.00018 0.00000 -0.01771 -0.01775 -2.98031 D38 0.84318 0.00028 0.00000 -0.01178 -0.01183 0.83135 D39 -1.19052 0.00021 0.00000 0.00201 0.00199 -1.18853 D40 -0.70668 -0.00004 0.00000 -0.00448 -0.00440 -0.71108 D41 3.09905 0.00006 0.00000 0.00146 0.00152 3.10058 D42 1.06535 -0.00001 0.00000 0.01524 0.01534 1.08070 D43 1.21568 -0.00032 0.00000 -0.02751 -0.02757 1.18811 D44 -1.26177 -0.00023 0.00000 -0.02158 -0.02164 -1.28341 D45 2.98771 -0.00029 0.00000 -0.00779 -0.00782 2.97989 D46 -1.51828 -0.00080 0.00000 -0.09172 -0.09182 -1.61010 D47 0.77855 -0.00070 0.00000 -0.07719 -0.07760 0.70095 D48 2.80156 -0.00080 0.00000 -0.09359 -0.09308 2.70847 D49 1.14561 -0.00014 0.00000 0.02263 0.02262 1.16823 D50 -3.06422 -0.00004 0.00000 0.02994 0.02987 -3.03436 D51 -0.92452 -0.00020 0.00000 0.00940 0.00940 -0.91511 D52 -1.33811 -0.00001 0.00000 0.02855 0.02856 -1.30955 D53 0.73524 0.00008 0.00000 0.03587 0.03581 0.77105 D54 2.87495 -0.00007 0.00000 0.01532 0.01534 2.89029 D55 -3.02687 0.00001 0.00000 0.02052 0.02055 -3.00632 D56 -0.95351 0.00010 0.00000 0.02783 0.02779 -0.92572 D57 1.18619 -0.00005 0.00000 0.00729 0.00733 1.19352 D58 1.79945 -0.00023 0.00000 -0.01068 -0.01076 1.78869 D59 -2.44291 -0.00012 0.00000 -0.00349 -0.00343 -2.44634 D60 -0.44679 0.00006 0.00000 -0.00202 -0.00205 -0.44883 D61 -0.79175 0.00011 0.00000 -0.00833 -0.00833 -0.80008 D62 -2.86552 -0.00017 0.00000 -0.02398 -0.02398 -2.88950 D63 1.37695 -0.00021 0.00000 -0.03275 -0.03273 1.34422 D64 0.66517 -0.00003 0.00000 0.01025 0.01033 0.67551 D65 0.99383 -0.00040 0.00000 -0.02882 -0.02882 0.96500 D66 3.07620 -0.00023 0.00000 -0.02872 -0.02872 3.04748 D67 -1.13709 0.00003 0.00000 -0.01937 -0.01936 -1.15646 D68 3.06331 0.00029 0.00000 0.05606 0.05605 3.11936 D69 -1.11180 0.00023 0.00000 0.05243 0.05243 -1.05937 D70 0.95719 0.00031 0.00000 0.05555 0.05554 1.01273 D71 0.97805 0.00012 0.00000 0.05661 0.05661 1.03465 D72 3.08612 0.00006 0.00000 0.05298 0.05299 3.13911 D73 -1.12807 0.00014 0.00000 0.05610 0.05610 -1.07197 D74 -1.06515 0.00012 0.00000 0.05315 0.05315 -1.01201 D75 1.04292 0.00005 0.00000 0.04951 0.04952 1.09245 D76 3.11191 0.00014 0.00000 0.05264 0.05264 -3.11864 D77 0.98375 0.00001 0.00000 0.05051 0.05051 1.03426 D78 3.09355 -0.00001 0.00000 0.05122 0.05122 -3.13842 D79 -1.07829 0.00001 0.00000 0.04986 0.04986 -1.02843 D80 3.11255 0.00039 0.00000 0.04997 0.04997 -3.12067 D81 -1.06085 0.00037 0.00000 0.05068 0.05068 -1.01017 D82 1.05050 0.00038 0.00000 0.04931 0.04931 1.09982 D83 -1.11996 -0.00008 0.00000 0.04365 0.04366 -1.07630 D84 0.98984 -0.00010 0.00000 0.04436 0.04437 1.03420 D85 3.10118 -0.00008 0.00000 0.04300 0.04300 -3.13900 D86 -0.95787 -0.00009 0.00000 -0.05882 -0.05883 -1.01669 D87 1.10710 -0.00011 0.00000 -0.05804 -0.05805 1.04905 D88 -3.06694 -0.00007 0.00000 -0.06092 -0.06093 -3.12787 D89 -3.12500 -0.00014 0.00000 -0.05409 -0.05409 3.10409 D90 -1.06004 -0.00016 0.00000 -0.05330 -0.05331 -1.11335 D91 1.04911 -0.00011 0.00000 -0.05619 -0.05619 0.99292 D92 1.11500 0.00001 0.00000 -0.05374 -0.05372 1.06127 D93 -3.10323 -0.00001 0.00000 -0.05295 -0.05295 3.12701 D94 -0.99407 0.00004 0.00000 -0.05584 -0.05583 -1.04990 Item Value Threshold Converged? Maximum Force 0.002209 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.301908 0.001800 NO RMS Displacement 0.073719 0.001200 NO Predicted change in Energy=-3.467532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221704 -0.140789 -0.228001 2 6 0 0.622343 -0.121570 1.252170 3 6 0 2.137517 -0.187860 1.472603 4 1 0 2.392052 -0.155223 2.538795 5 1 0 2.558170 -1.112480 1.057548 6 1 0 2.644193 0.652987 0.982436 7 1 0 0.227360 0.791825 1.720465 8 1 0 0.139947 -0.961730 1.773165 9 6 0 -1.295087 -0.086999 -0.454251 10 1 0 -1.770892 -0.999845 -0.061359 11 1 0 -1.707007 0.749774 0.128588 12 6 0 -1.653357 0.077643 -1.931078 13 6 0 -3.043774 0.112886 -2.303096 14 1 0 -3.226407 0.072842 -3.374759 15 6 0 -4.025503 0.992092 -1.553801 16 1 0 -3.772660 2.045650 -1.743124 17 1 0 -5.048195 0.816644 -1.893808 18 1 0 -3.983098 0.820119 -0.476440 19 1 0 -1.100603 -0.640757 -2.551134 20 1 0 0.672635 0.710485 -0.753278 21 1 0 0.628028 -1.048244 -0.701029 22 1 0 -1.138395 1.160339 -2.317788 23 8 0 -0.170757 2.155974 -2.755291 24 6 0 -0.526601 3.495932 -2.783326 25 6 0 -1.047796 3.996183 -1.409614 26 1 0 -1.311112 5.063610 -1.417545 27 1 0 -1.941433 3.431353 -1.114776 28 1 0 -0.283940 3.840978 -0.637017 29 6 0 0.729560 4.326079 -3.153261 30 1 0 1.110302 4.009765 -4.132340 31 1 0 0.531971 5.407042 -3.193923 32 1 0 1.521862 4.148769 -2.414903 33 6 0 -1.624496 3.765966 -3.847152 34 1 0 -1.267525 3.456526 -4.837203 35 1 0 -2.523504 3.177714 -3.618039 36 1 0 -1.919419 4.823735 -3.903986 37 35 0 -4.039281 -2.013009 -1.948056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533553 0.000000 3 C 2.562150 1.532560 0.000000 4 H 3.516501 2.188243 1.096640 0.000000 5 H 2.838291 2.183394 1.097335 1.771449 0.000000 6 H 2.822001 2.181873 1.097272 1.771731 1.769157 7 H 2.160167 1.099819 2.161000 2.500491 3.081966 8 H 2.164554 1.100005 2.163215 2.511697 2.526388 9 C 1.534515 2.567023 3.937730 4.749524 4.264357 10 H 2.176277 2.867804 4.276450 4.980391 4.472741 11 H 2.154108 2.729019 4.179222 4.840496 4.745808 12 C 2.542447 3.918107 5.101594 6.033186 5.299551 13 C 3.877334 5.112270 6.418110 7.284505 6.646595 14 H 4.673029 6.021557 7.234402 8.160222 7.383202 15 C 4.591288 5.542218 6.966651 7.697447 7.388715 16 H 4.799069 5.743229 7.089406 7.821915 7.609006 17 H 5.609227 6.552284 7.998513 8.714917 8.383842 18 H 4.320350 5.008488 6.502055 7.119373 6.991155 19 H 2.719451 4.207519 5.184689 6.192073 5.160594 20 H 1.097235 2.171789 2.812019 3.813607 3.187089 21 H 1.101059 2.161884 2.782714 3.795488 2.611928 22 H 2.812475 4.181876 5.188093 6.146639 5.497563 23 O 3.437491 4.677174 5.356937 6.319571 5.715556 24 C 4.507260 5.540001 6.227422 7.083392 6.745783 25 C 4.485798 5.179802 5.996634 6.682564 6.722226 26 H 5.554306 6.144242 6.915485 7.523448 7.696851 27 H 4.269160 4.979823 6.035815 6.707548 6.753653 28 H 4.034532 4.482428 5.152232 5.763362 5.957004 29 C 5.363579 6.261062 6.614877 7.432728 7.117068 30 H 5.767198 6.804335 7.077472 7.968316 7.434289 31 H 6.298523 7.095171 7.460373 8.201387 8.042677 32 H 4.987310 5.700206 5.856457 6.619721 6.388474 33 C 5.636439 6.794431 7.621369 8.502276 8.083935 34 H 6.033509 7.311281 8.042980 8.991251 8.382115 35 H 5.480967 6.670874 7.678988 8.554401 8.129594 36 H 6.537873 7.583043 8.395387 9.213481 8.938919 37 Br 4.961833 5.962359 7.292799 8.058862 7.305544 6 7 8 9 10 6 H 0.000000 7 H 2.530819 0.000000 8 H 3.082825 1.756523 0.000000 9 C 4.257884 2.796349 2.790315 0.000000 10 H 4.828492 3.221489 2.649196 1.101835 0.000000 11 H 4.435241 2.505517 3.007510 1.099803 1.761058 12 C 5.223841 4.169043 4.244721 1.528556 2.161167 13 C 6.590857 5.229754 5.282688 2.552663 2.807808 14 H 7.333871 6.197319 6.237292 3.504984 3.774626 15 C 7.143691 5.371012 5.677772 3.135062 3.358343 16 H 7.109444 5.437710 6.059466 3.513937 4.013783 17 H 8.214158 6.394925 6.597433 4.120038 4.171117 18 H 6.788021 4.749226 5.023466 2.837033 2.894550 19 H 5.308803 4.697056 4.510161 2.177473 2.603307 20 H 2.627366 2.514815 3.076195 2.144138 3.061830 21 H 3.129403 3.067576 2.523360 2.164085 2.483210 22 H 5.045479 4.278853 4.782598 2.247928 3.187149 23 O 4.914623 4.695934 5.506681 3.404384 4.447122 24 C 5.684825 5.307051 6.409107 4.341953 5.400868 25 C 5.525364 4.657395 6.010135 4.200744 5.225031 26 H 6.392022 5.519253 6.970719 5.239939 6.230258 27 H 5.757219 4.439523 5.654337 3.637699 4.557881 28 H 4.621675 3.887993 5.390238 4.060151 5.096663 29 C 5.853325 6.041222 7.251086 5.555098 6.646622 30 H 6.307275 6.737214 7.780253 6.008137 7.068971 31 H 6.671169 6.748646 8.086217 6.405344 7.494286 32 H 5.002203 5.481431 6.750319 5.451705 6.549017 33 C 7.158021 6.578240 7.553299 5.144475 6.088235 34 H 7.551793 7.234524 8.074586 5.636275 6.551435 35 H 7.365033 6.462148 7.300278 4.709237 5.537905 36 H 7.880280 7.245648 8.363172 6.033720 6.978676 37 Br 7.769436 6.287239 5.693735 3.670363 3.119570 11 12 13 14 15 11 H 0.000000 12 C 2.167225 0.000000 13 C 2.847045 1.439757 0.000000 14 H 3.878177 2.135117 1.087851 0.000000 15 C 2.874817 2.570142 1.515994 2.190768 0.000000 16 H 3.074009 2.898245 2.140192 2.617746 1.099890 17 H 3.906161 3.474541 2.163445 2.462797 1.091918 18 H 2.356183 2.845160 2.172368 3.087274 1.091824 19 H 3.079320 1.098228 2.098907 2.388854 3.495126 20 H 2.538095 2.682897 4.070719 4.741443 4.774164 21 H 3.061621 2.825838 4.170968 4.823105 5.152236 22 H 2.544925 1.259746 2.174360 2.580626 2.991216 23 O 3.557278 2.682701 3.554281 3.749690 4.202055 24 C 4.173007 3.698730 4.244029 4.399578 4.474736 25 C 3.652369 3.999197 4.456706 4.899055 4.232268 26 H 4.599613 5.024013 5.319397 5.692697 4.895278 27 H 2.965093 3.463625 3.693167 4.247149 3.238222 28 H 3.488097 4.208632 4.928608 5.509283 4.791236 29 C 5.431147 5.022074 5.719425 5.812810 6.023651 30 H 6.059726 5.286297 5.982319 5.905957 6.490894 31 H 6.143472 5.896857 6.450396 6.527771 6.553805 32 H 5.333677 5.185573 6.094742 6.330921 6.440447 33 C 4.991065 4.156428 4.212297 4.053201 4.326508 34 H 5.672631 4.473396 4.555950 4.174359 4.945767 35 H 4.538588 3.635028 3.375341 3.192724 3.360658 36 H 5.736195 5.146702 5.100894 4.955732 4.963915 37 Br 4.169523 3.172341 2.374135 2.654623 3.030884 16 17 18 19 20 16 H 0.000000 17 H 1.777681 0.000000 18 H 1.775021 1.772957 0.000000 19 H 3.874216 4.259058 3.840220 0.000000 20 H 4.745852 5.834379 4.665245 2.864003 0.000000 21 H 5.479434 6.092621 4.980332 2.564586 1.760071 22 H 2.837846 3.947711 3.405679 1.816542 2.435137 23 O 3.743042 5.130824 4.638062 2.954318 2.609369 24 C 3.704354 5.330538 4.942577 4.182773 3.649380 25 C 3.367594 5.132943 4.424273 4.775675 3.766493 26 H 3.908107 5.677088 5.102196 5.819720 4.829721 27 H 2.380838 4.134678 3.375561 4.399113 3.790403 28 H 4.076499 5.781371 4.778614 4.941329 3.275445 29 C 5.240118 6.876395 6.454942 5.327430 4.340009 30 H 5.780088 7.289316 7.034356 5.386619 4.742874 31 H 5.650984 7.341683 6.986446 6.297170 5.294731 32 H 5.736407 7.385136 6.718790 5.462183 3.912030 33 C 3.464250 4.922983 5.059912 4.623130 4.917807 34 H 4.223695 5.470467 5.774187 4.694859 5.289934 35 H 2.521362 3.862860 4.190264 4.212322 4.950695 36 H 3.977635 5.466885 5.660016 5.688703 5.793490 37 Br 4.072566 3.004628 3.193028 3.298879 5.571989 21 22 23 24 25 21 H 0.000000 22 H 3.257607 0.000000 23 O 3.889096 1.455685 0.000000 24 C 5.130172 2.458864 1.386686 0.000000 25 C 5.362530 2.979093 2.442624 1.552089 0.000000 26 H 6.452009 4.009463 3.397694 2.222258 1.099454 27 H 5.180743 2.692510 2.730050 2.188602 1.097520 28 H 4.973960 3.277333 2.709084 2.187369 1.097484 29 C 5.908223 3.769506 2.382920 1.550463 2.511599 30 H 6.131064 4.058135 2.640817 2.182501 3.474306 31 H 6.920583 4.646742 3.354947 2.222950 2.769467 32 H 5.544840 4.002138 2.636675 2.181314 2.763518 33 C 6.176453 3.060153 2.428495 1.552423 2.515387 34 H 6.402657 3.411246 2.688623 2.183789 3.476763 35 H 6.024934 2.771097 2.706235 2.187609 2.779343 36 H 7.157413 4.067737 3.390320 2.226855 2.768837 37 Br 4.926420 4.315319 5.744347 6.586731 6.734188 26 27 28 29 30 26 H 0.000000 27 H 1.775736 0.000000 28 H 1.777395 1.772944 0.000000 29 C 2.778670 3.477091 2.755719 0.000000 30 H 3.787340 4.330512 3.766919 1.097093 0.000000 31 H 2.582716 3.787338 3.107416 1.099625 1.779740 32 H 3.139650 3.768212 2.552750 1.097430 1.771522 33 C 2.772197 2.770973 3.479609 2.517298 2.760414 34 H 3.778715 3.783021 4.330913 2.753205 2.541057 35 H 3.141445 2.582531 3.787092 3.480976 3.763158 36 H 2.570986 3.117516 3.783344 2.797917 3.145457 37 Br 7.602821 5.893759 7.077470 8.023615 8.219678 31 32 33 34 35 31 H 0.000000 32 H 1.780451 0.000000 33 C 2.787506 3.478138 0.000000 34 H 3.121389 3.758646 1.096989 0.000000 35 H 3.806010 4.330759 1.098521 1.772450 0.000000 36 H 2.617967 3.809903 1.099584 1.779079 1.776533 37 Br 8.803731 8.313348 6.544792 6.778319 5.659507 36 37 36 H 0.000000 37 Br 7.420279 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518646 2.352755 -0.332545 2 6 0 -0.728106 3.594868 0.542137 3 6 0 -1.622166 4.654451 -0.111070 4 1 0 -1.766182 5.521211 0.545136 5 1 0 -1.185853 5.016418 -1.050619 6 1 0 -2.612718 4.244422 -0.344931 7 1 0 -1.169797 3.289310 1.501900 8 1 0 0.247827 4.039887 0.786113 9 6 0 0.385903 1.293687 0.311583 10 1 0 1.409083 1.686132 0.426173 11 1 0 0.018793 1.090515 1.328204 12 6 0 0.426161 -0.001760 -0.498774 13 6 0 1.259839 -1.079679 -0.034046 14 1 0 1.364112 -1.905256 -0.734739 15 6 0 1.225102 -1.517457 1.416947 16 1 0 0.241085 -1.960632 1.629228 17 1 0 1.991944 -2.268098 1.618885 18 1 0 1.373848 -0.676818 2.097593 19 1 0 0.611297 0.205877 -1.561184 20 1 0 -1.483556 1.881687 -0.558306 21 1 0 -0.088890 2.659047 -1.298892 22 1 0 -0.753216 -0.441339 -0.551708 23 8 0 -2.152072 -0.615243 -0.914999 24 6 0 -2.968723 -1.425572 -0.140825 25 6 0 -2.975081 -1.001361 1.352154 26 1 0 -3.637764 -1.625281 1.968898 27 1 0 -1.962634 -1.070601 1.770133 28 1 0 -3.305522 0.040905 1.446813 29 6 0 -4.418227 -1.313413 -0.679615 30 1 0 -4.450745 -1.627930 -1.730155 31 1 0 -5.134076 -1.927619 -0.114383 32 1 0 -4.750764 -0.268550 -0.634544 33 6 0 -2.528392 -2.912040 -0.221677 34 1 0 -2.551703 -3.250894 -1.264759 35 1 0 -1.496954 -3.019385 0.140762 36 1 0 -3.165586 -3.583720 0.371547 37 35 0 3.549959 -0.485549 -0.231222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4987978 0.2638567 0.1872364 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.3720725239 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000073 -0.000422 -0.000705 Ang= 0.09 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= 21083403. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 4.45D-15 for 1733 425. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 2651 2373. Error on total polarization charges = 0.01025 SCF Done: E(RB3LYP) = -3080.64324267 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0068 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 0.000048263 0.000188705 0.000447306 2 6 0.000024982 -0.000223286 -0.000058583 3 6 0.000023276 -0.000068885 -0.000123590 4 1 -0.000000303 -0.000063923 0.000004267 5 1 0.000007985 -0.000025555 -0.000025759 6 1 -0.000017189 -0.000002862 0.000027211 7 1 -0.000056497 -0.000010535 -0.000038137 8 1 0.000007820 -0.000033276 0.000066215 9 6 -0.000045461 0.000441547 0.000506413 10 1 0.000175814 -0.000144753 0.000109287 11 1 0.000117655 0.000083577 -0.000166492 12 6 0.000590866 -0.000108773 -0.000704414 13 6 -0.002372271 0.003324053 0.002308158 14 1 -0.000331780 -0.000476215 0.000140212 15 6 0.001876392 -0.003101740 -0.002772199 16 1 0.000360427 0.000012610 0.000013102 17 1 -0.000169939 0.000705135 -0.000070061 18 1 0.000021353 0.000264164 0.000567405 19 1 -0.000248674 -0.000153625 0.000028926 20 1 0.000124369 0.000757178 -0.000330353 21 1 0.000006948 -0.000009639 -0.000145183 22 1 -0.000353320 0.000383783 -0.000658989 23 8 0.000039541 0.000363174 0.000421108 24 6 -0.000282030 -0.000274121 0.000820649 25 6 0.000214484 -0.000377075 0.000349842 26 1 0.000002526 -0.000025043 0.000009947 27 1 0.000083414 0.000189792 0.000174732 28 1 -0.000072271 -0.000645808 -0.000062404 29 6 0.000010203 0.000163593 0.000014445 30 1 0.000103221 -0.000045648 -0.000117293 31 1 -0.000010966 -0.000001175 -0.000073565 32 1 -0.000017348 0.000059262 0.000062621 33 6 -0.000386799 -0.000688878 0.000127397 34 1 -0.000115021 -0.000294825 -0.000357909 35 1 0.000358495 0.000495433 -0.000186708 36 1 0.000223852 -0.000010576 -0.000142877 37 35 0.000057983 -0.000645791 -0.000164726 ------------------------------------------------------------------- Cartesian Forces: Max 0.003324053 RMS 0.000679943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003570425 RMS 0.000479142 Search for a saddle point. Step number 23 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 20 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 --- -0.03180 0.00107 0.00199 0.00229 0.00264 Eigenvalues --- 0.00315 0.00435 0.00497 0.00591 0.00818 Eigenvalues --- 0.01120 0.02076 0.02303 0.02679 0.03108 Eigenvalues --- 0.03289 0.03372 0.03625 0.03841 0.03992 Eigenvalues --- 0.03995 0.04050 0.04175 0.04319 0.04539 Eigenvalues --- 0.04577 0.04592 0.04650 0.04716 0.04722 Eigenvalues --- 0.04781 0.04869 0.04919 0.05356 0.05932 Eigenvalues --- 0.06327 0.06411 0.06623 0.06741 0.07138 Eigenvalues --- 0.07383 0.07515 0.07737 0.08275 0.09784 Eigenvalues --- 0.09942 0.10927 0.11371 0.11712 0.11967 Eigenvalues --- 0.12144 0.12346 0.12439 0.12498 0.12666 Eigenvalues --- 0.13312 0.13556 0.13640 0.14085 0.14372 Eigenvalues --- 0.14584 0.15795 0.15936 0.16143 0.17001 Eigenvalues --- 0.17345 0.17932 0.18475 0.20153 0.20614 Eigenvalues --- 0.22722 0.24321 0.24415 0.25654 0.27859 Eigenvalues --- 0.28445 0.29465 0.31224 0.31940 0.32269 Eigenvalues --- 0.32418 0.32663 0.32722 0.32743 0.32919 Eigenvalues --- 0.32980 0.33074 0.33157 0.33251 0.33269 Eigenvalues --- 0.33337 0.33431 0.33489 0.33519 0.33718 Eigenvalues --- 0.33823 0.33931 0.34031 0.34152 0.34284 Eigenvalues --- 0.34479 0.38698 0.44827 0.79664 1.66270 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 -0.68618 0.41365 0.38745 -0.14021 -0.12466 D44 D61 R14 A44 D38 1 -0.11129 -0.10667 -0.10460 -0.10276 -0.09360 RFO step: Lambda0=3.217936405D-06 Lambda=-4.47856560D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05139131 RMS(Int)= 0.00055395 Iteration 2 RMS(Cart)= 0.00092586 RMS(Int)= 0.00002363 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00002363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89800 -0.00005 0.00000 -0.00040 -0.00040 2.89760 R2 2.89981 0.00008 0.00000 0.00045 0.00045 2.90026 R3 2.07347 0.00080 0.00000 0.00073 0.00073 2.07420 R4 2.08070 0.00007 0.00000 0.00056 0.00056 2.08126 R5 2.89612 -0.00004 0.00000 0.00010 0.00011 2.89622 R6 2.07836 0.00001 0.00000 0.00012 0.00012 2.07848 R7 2.07871 0.00005 0.00000 0.00023 0.00023 2.07894 R8 2.07235 0.00001 0.00000 0.00011 0.00011 2.07245 R9 2.07366 0.00002 0.00000 0.00001 0.00001 2.07368 R10 2.07354 -0.00002 0.00000 -0.00004 -0.00004 2.07350 R11 2.08217 0.00008 0.00000 -0.00014 -0.00014 2.08203 R12 2.07833 -0.00007 0.00000 -0.00034 -0.00034 2.07798 R13 2.88855 0.00038 0.00000 0.00272 0.00272 2.89127 R14 2.72075 0.00052 0.00000 0.00303 0.00303 2.72377 R15 2.07535 -0.00004 0.00000 -0.00033 -0.00033 2.07502 R16 2.38058 -0.00085 0.00000 -0.01400 -0.01400 2.36657 R17 2.05574 -0.00007 0.00000 -0.00021 -0.00021 2.05553 R18 2.86481 -0.00357 0.00000 -0.01320 -0.01322 2.85159 R19 4.48647 0.00058 0.00000 0.00839 0.00841 4.49488 R20 2.07849 0.00009 0.00000 0.00122 0.00122 2.07971 R21 2.06343 0.00007 0.00000 0.00014 0.00014 2.06357 R22 2.06325 0.00046 0.00000 0.00172 0.00175 2.06499 R23 6.03395 -0.00009 0.00000 -0.01276 -0.01277 6.02118 R24 2.75085 -0.00096 0.00000 0.01967 0.01967 2.77052 R25 2.62046 -0.00149 0.00000 -0.00332 -0.00332 2.61713 R26 2.93302 0.00004 0.00000 -0.00019 -0.00019 2.93284 R27 2.92995 0.00019 0.00000 0.00272 0.00272 2.93267 R28 2.93365 0.00025 0.00000 0.00061 0.00061 2.93427 R29 2.07767 -0.00002 0.00000 0.00017 0.00017 2.07783 R30 2.07401 -0.00012 0.00000 -0.00033 -0.00033 2.07368 R31 2.07394 -0.00001 0.00000 -0.00032 -0.00032 2.07363 R32 2.07321 0.00016 0.00000 0.00034 0.00034 2.07354 R33 2.07799 0.00000 0.00000 -0.00001 -0.00001 2.07798 R34 2.07384 0.00002 0.00000 0.00013 0.00013 2.07397 R35 2.07301 0.00038 0.00000 0.00104 0.00104 2.07404 R36 2.07590 -0.00060 0.00000 -0.00184 -0.00184 2.07406 R37 2.07791 -0.00007 0.00000 0.00012 0.00012 2.07804 A1 1.98242 0.00001 0.00000 0.00047 0.00047 1.98289 A2 1.92301 0.00018 0.00000 0.00324 0.00324 1.92625 A3 1.90559 -0.00008 0.00000 -0.00168 -0.00168 1.90391 A4 1.88435 -0.00016 0.00000 -0.00130 -0.00131 1.88305 A5 1.90743 0.00001 0.00000 -0.00177 -0.00177 1.90566 A6 1.85677 0.00004 0.00000 0.00107 0.00107 1.85784 A7 1.97857 -0.00002 0.00000 -0.00078 -0.00078 1.97779 A8 1.90451 -0.00003 0.00000 0.00064 0.00064 1.90515 A9 1.91028 0.00004 0.00000 0.00049 0.00049 1.91077 A10 1.90682 0.00007 0.00000 0.00074 0.00075 1.90757 A11 1.90965 -0.00004 0.00000 -0.00065 -0.00065 1.90899 A12 1.84954 -0.00001 0.00000 -0.00041 -0.00041 1.84913 A13 1.94768 -0.00001 0.00000 0.00009 0.00009 1.94777 A14 1.94017 -0.00000 0.00000 -0.00024 -0.00024 1.93993 A15 1.93812 -0.00000 0.00000 0.00011 0.00011 1.93824 A16 1.87952 -0.00001 0.00000 -0.00012 -0.00012 1.87940 A17 1.88003 0.00001 0.00000 -0.00003 -0.00003 1.88000 A18 1.87519 0.00001 0.00000 0.00019 0.00019 1.87538 A19 1.92328 0.00027 0.00000 -0.00078 -0.00079 1.92249 A20 1.89520 -0.00019 0.00000 0.00046 0.00047 1.89567 A21 1.95833 -0.00039 0.00000 -0.00084 -0.00085 1.95748 A22 1.85421 0.00002 0.00000 0.00263 0.00263 1.85684 A23 1.90979 0.00009 0.00000 -0.00110 -0.00110 1.90868 A24 1.92014 0.00021 0.00000 -0.00017 -0.00016 1.91997 A25 2.06989 0.00077 0.00000 0.00023 0.00028 2.07018 A26 1.93592 0.00020 0.00000 -0.00076 -0.00073 1.93519 A27 1.86852 -0.00169 0.00000 -0.01102 -0.01101 1.85751 A28 1.93499 -0.00061 0.00000 -0.00273 -0.00282 1.93216 A29 1.86964 0.00097 0.00000 0.00668 0.00666 1.87630 A30 1.75498 0.00025 0.00000 0.00912 0.00911 1.76409 A31 1.99959 0.00007 0.00000 -0.00021 -0.00026 1.99933 A32 2.10816 0.00031 0.00000 0.00478 0.00476 2.11292 A33 1.92238 -0.00039 0.00000 -0.00408 -0.00407 1.91831 A34 1.98181 -0.00036 0.00000 0.00190 0.00191 1.98371 A35 1.61477 -0.00023 0.00000 -0.01025 -0.01026 1.60451 A36 1.74554 0.00051 0.00000 0.00322 0.00320 1.74875 A37 1.89819 -0.00045 0.00000 -0.00453 -0.00450 1.89370 A38 1.93846 0.00048 0.00000 0.00906 0.00902 1.94747 A39 1.95111 0.00024 0.00000 0.00218 0.00215 1.95326 A40 1.89190 -0.00012 0.00000 -0.00375 -0.00374 1.88817 A41 1.88788 -0.00007 0.00000 -0.00520 -0.00521 1.88267 A42 1.89476 -0.00010 0.00000 0.00168 0.00164 1.89640 A43 1.24960 -0.00028 0.00000 0.00870 0.00869 1.25828 A44 2.09026 -0.00133 0.00000 -0.00159 -0.00159 2.08866 A45 1.96030 -0.00062 0.00000 -0.00137 -0.00137 1.95893 A46 1.89051 0.00026 0.00000 0.00133 0.00132 1.89183 A47 1.94273 -0.00009 0.00000 -0.00303 -0.00303 1.93970 A48 1.88669 0.00005 0.00000 -0.00139 -0.00139 1.88530 A49 1.88911 0.00075 0.00000 0.00709 0.00710 1.89621 A50 1.89266 -0.00035 0.00000 -0.00274 -0.00274 1.88992 A51 1.96813 0.00009 0.00000 0.00195 0.00195 1.97008 A52 1.92337 0.00033 0.00000 0.00245 0.00245 1.92582 A53 1.92172 -0.00043 0.00000 -0.00495 -0.00495 1.91677 A54 1.88240 -0.00015 0.00000 -0.00028 -0.00029 1.88211 A55 1.88501 0.00031 0.00000 0.00274 0.00274 1.88775 A56 1.88054 -0.00016 0.00000 -0.00199 -0.00199 1.87855 A57 1.91743 0.00005 0.00000 -0.00039 -0.00039 1.91703 A58 1.97097 -0.00000 0.00000 0.00008 0.00008 1.97104 A59 1.91547 -0.00001 0.00000 0.00112 0.00112 1.91658 A60 1.88892 -0.00003 0.00000 -0.00016 -0.00016 1.88876 A61 1.87895 -0.00000 0.00000 0.00005 0.00005 1.87899 A62 1.88960 -0.00000 0.00000 -0.00070 -0.00070 1.88890 A63 1.91693 0.00019 0.00000 -0.00275 -0.00275 1.91419 A64 1.92059 0.00024 0.00000 0.00316 0.00316 1.92374 A65 1.97407 -0.00012 0.00000 0.00111 0.00111 1.97518 A66 1.87915 -0.00021 0.00000 -0.00129 -0.00129 1.87786 A67 1.88808 -0.00006 0.00000 0.00025 0.00025 1.88832 A68 1.88222 -0.00005 0.00000 -0.00060 -0.00060 1.88162 A69 0.74812 -0.00054 0.00000 0.00021 0.00020 0.74832 A70 2.92852 -0.00309 0.00000 -0.02848 -0.02846 2.90007 A71 2.91289 0.00086 0.00000 0.01044 0.01040 2.92328 D1 3.13277 -0.00002 0.00000 -0.01012 -0.01012 3.12265 D2 -1.02110 0.00003 0.00000 -0.00923 -0.00923 -1.03034 D3 0.99560 0.00002 0.00000 -0.00909 -0.00910 0.98651 D4 -1.03391 -0.00009 0.00000 -0.00911 -0.00910 -1.04302 D5 1.09540 -0.00004 0.00000 -0.00822 -0.00821 1.08719 D6 3.11211 -0.00005 0.00000 -0.00808 -0.00808 3.10403 D7 0.99925 0.00001 0.00000 -0.00693 -0.00693 0.99232 D8 3.12857 0.00007 0.00000 -0.00604 -0.00604 3.12252 D9 -1.13791 0.00005 0.00000 -0.00590 -0.00591 -1.14382 D10 -1.14012 0.00022 0.00000 0.00951 0.00951 -1.13061 D11 0.88411 0.00029 0.00000 0.01250 0.01250 0.89661 D12 3.01032 0.00017 0.00000 0.01206 0.01206 3.02238 D13 3.00508 0.00009 0.00000 0.00600 0.00600 3.01108 D14 -1.25389 0.00016 0.00000 0.00900 0.00900 -1.24489 D15 0.87233 0.00005 0.00000 0.00856 0.00856 0.88089 D16 0.99238 0.00012 0.00000 0.00637 0.00637 0.99875 D17 3.01660 0.00020 0.00000 0.00936 0.00936 3.02596 D18 -1.14037 0.00008 0.00000 0.00892 0.00892 -1.13145 D19 3.12477 0.00003 0.00000 -0.00356 -0.00356 3.12122 D20 -1.05981 0.00001 0.00000 -0.00381 -0.00381 -1.06361 D21 1.02691 0.00002 0.00000 -0.00366 -0.00366 1.02326 D22 0.99675 0.00003 0.00000 -0.00439 -0.00439 0.99236 D23 3.09536 0.00001 0.00000 -0.00464 -0.00464 3.09071 D24 -1.10111 0.00002 0.00000 -0.00449 -0.00449 -1.10560 D25 -1.02089 0.00003 0.00000 -0.00395 -0.00395 -1.02485 D26 1.07771 0.00001 0.00000 -0.00420 -0.00420 1.07351 D27 -3.11875 0.00002 0.00000 -0.00405 -0.00405 -3.12280 D28 3.11671 0.00029 0.00000 -0.00315 -0.00317 3.11354 D29 0.84791 0.00025 0.00000 0.00149 0.00150 0.84941 D30 -1.05114 0.00072 0.00000 -0.00317 -0.00316 -1.05430 D31 0.97631 0.00014 0.00000 -0.00079 -0.00081 0.97550 D32 -1.29249 0.00010 0.00000 0.00385 0.00386 -1.28863 D33 3.09164 0.00057 0.00000 -0.00081 -0.00080 3.09084 D34 -1.05456 -0.00007 0.00000 -0.00324 -0.00326 -1.05782 D35 2.95982 -0.00011 0.00000 0.00140 0.00141 2.96124 D36 1.06078 0.00037 0.00000 -0.00326 -0.00325 1.05753 D37 -2.98031 -0.00024 0.00000 0.01764 0.01763 -2.96267 D38 0.83135 -0.00012 0.00000 0.00725 0.00724 0.83859 D39 -1.18853 -0.00069 0.00000 0.00299 0.00300 -1.18552 D40 -0.71108 0.00017 0.00000 0.01390 0.01392 -0.69716 D41 3.10058 0.00029 0.00000 0.00352 0.00353 3.10411 D42 1.08070 -0.00028 0.00000 -0.00075 -0.00071 1.07999 D43 1.18811 0.00068 0.00000 0.02665 0.02662 1.21474 D44 -1.28341 0.00080 0.00000 0.01627 0.01623 -1.26718 D45 2.97989 0.00023 0.00000 0.01200 0.01200 2.99189 D46 -1.61010 0.00046 0.00000 0.05011 0.05012 -1.55998 D47 0.70095 0.00035 0.00000 0.04229 0.04210 0.74306 D48 2.70847 0.00064 0.00000 0.05168 0.05185 2.76032 D49 1.16823 -0.00013 0.00000 -0.02462 -0.02461 1.14362 D50 -3.03436 -0.00027 0.00000 -0.02661 -0.02662 -3.06097 D51 -0.91511 0.00010 0.00000 -0.01657 -0.01656 -0.93167 D52 -1.30955 -0.00016 0.00000 -0.03414 -0.03414 -1.34369 D53 0.77105 -0.00030 0.00000 -0.03614 -0.03615 0.73490 D54 2.89029 0.00007 0.00000 -0.02609 -0.02609 2.86420 D55 -3.00632 -0.00006 0.00000 -0.02463 -0.02461 -3.03093 D56 -0.92572 -0.00019 0.00000 -0.02663 -0.02662 -0.95234 D57 1.19352 0.00018 0.00000 -0.01658 -0.01656 1.17696 D58 1.78869 0.00008 0.00000 0.00778 0.00779 1.79648 D59 -2.44634 -0.00003 0.00000 0.00211 0.00216 -2.44418 D60 -0.44883 -0.00039 0.00000 0.00228 0.00232 -0.44651 D61 -0.80008 -0.00022 0.00000 0.00623 0.00629 -0.79378 D62 -2.88950 0.00023 0.00000 0.01387 0.01391 -2.87559 D63 1.34422 0.00046 0.00000 0.02026 0.02029 1.36452 D64 0.67551 -0.00053 0.00000 -0.01092 -0.01087 0.66464 D65 0.96500 0.00016 0.00000 -0.01226 -0.01226 0.95274 D66 3.04748 0.00001 0.00000 -0.01395 -0.01395 3.03353 D67 -1.15646 -0.00031 0.00000 -0.01828 -0.01828 -1.17474 D68 3.11936 -0.00012 0.00000 -0.01919 -0.01919 3.10017 D69 -1.05937 -0.00001 0.00000 -0.01650 -0.01650 -1.07587 D70 1.01273 -0.00027 0.00000 -0.02051 -0.02051 0.99222 D71 1.03465 -0.00010 0.00000 -0.01909 -0.01910 1.01556 D72 3.13911 0.00001 0.00000 -0.01641 -0.01640 3.12270 D73 -1.07197 -0.00025 0.00000 -0.02041 -0.02041 -1.09239 D74 -1.01201 -0.00012 0.00000 -0.01892 -0.01892 -1.03093 D75 1.09245 -0.00001 0.00000 -0.01623 -0.01623 1.07622 D76 -3.11864 -0.00027 0.00000 -0.02024 -0.02024 -3.13887 D77 1.03426 0.00010 0.00000 -0.01624 -0.01624 1.01802 D78 -3.13842 0.00009 0.00000 -0.01668 -0.01668 3.12809 D79 -1.02843 0.00008 0.00000 -0.01674 -0.01674 -1.04517 D80 -3.12067 -0.00047 0.00000 -0.01793 -0.01793 -3.13861 D81 -1.01017 -0.00048 0.00000 -0.01837 -0.01837 -1.02854 D82 1.09982 -0.00049 0.00000 -0.01843 -0.01843 1.08139 D83 -1.07630 0.00026 0.00000 -0.01177 -0.01176 -1.08807 D84 1.03420 0.00025 0.00000 -0.01220 -0.01220 1.02200 D85 -3.13900 0.00024 0.00000 -0.01226 -0.01226 3.13192 D86 -1.01669 0.00001 0.00000 0.03345 0.03345 -0.98325 D87 1.04905 0.00001 0.00000 0.03211 0.03210 1.08115 D88 -3.12787 0.00004 0.00000 0.03435 0.03435 -3.09352 D89 3.10409 0.00033 0.00000 0.03226 0.03226 3.13635 D90 -1.11335 0.00033 0.00000 0.03092 0.03092 -1.08243 D91 0.99292 0.00036 0.00000 0.03316 0.03316 1.02608 D92 1.06127 0.00006 0.00000 0.03154 0.03155 1.09282 D93 3.12701 0.00006 0.00000 0.03020 0.03020 -3.12597 D94 -1.04990 0.00009 0.00000 0.03244 0.03244 -1.01746 Item Value Threshold Converged? Maximum Force 0.003570 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.218515 0.001800 NO RMS Displacement 0.051674 0.001200 NO Predicted change in Energy=-2.302611D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212619 -0.105718 -0.251839 2 6 0 0.627407 -0.061746 1.223680 3 6 0 2.144491 -0.131735 1.429753 4 1 0 2.410491 -0.077538 2.492320 5 1 0 2.555520 -1.067622 1.030592 6 1 0 2.650599 0.695383 0.916248 7 1 0 0.240850 0.861380 1.679921 8 1 0 0.146944 -0.890462 1.764668 9 6 0 -1.306671 -0.062628 -0.464839 10 1 0 -1.774645 -0.967234 -0.044641 11 1 0 -1.716028 0.788580 0.098225 12 6 0 -1.678694 0.060566 -1.943793 13 6 0 -3.073827 0.077644 -2.305497 14 1 0 -3.265176 -0.009418 -3.372728 15 6 0 -4.053939 0.970959 -1.585469 16 1 0 -3.790345 2.018765 -1.794756 17 1 0 -5.077248 0.802200 -1.927237 18 1 0 -4.018584 0.826112 -0.502941 19 1 0 -1.129998 -0.674125 -2.547846 20 1 0 0.653734 0.738057 -0.797945 21 1 0 0.616881 -1.020805 -0.712458 22 1 0 -1.171496 1.131677 -2.348540 23 8 0 -0.182752 2.128110 -2.771557 24 6 0 -0.516115 3.472273 -2.760600 25 6 0 -1.033160 3.937915 -1.373331 26 1 0 -1.261695 5.012962 -1.341140 27 1 0 -1.946052 3.391987 -1.103589 28 1 0 -0.279374 3.725345 -0.604745 29 6 0 0.755304 4.294914 -3.099937 30 1 0 1.145146 3.990807 -4.079502 31 1 0 0.570462 5.378602 -3.124848 32 1 0 1.536323 4.096955 -2.354734 33 6 0 -1.600104 3.789016 -3.826277 34 1 0 -1.249067 3.470899 -4.816308 35 1 0 -2.521344 3.234221 -3.606888 36 1 0 -1.855431 4.857289 -3.879453 37 35 0 -4.048224 -2.049183 -1.875578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533342 0.000000 3 C 2.561359 1.532615 0.000000 4 H 3.515942 2.188399 1.096696 0.000000 5 H 2.838851 2.183275 1.097342 1.771426 0.000000 6 H 2.819563 2.181986 1.097250 1.771739 1.769266 7 H 2.160503 1.099883 2.161645 2.499780 3.082268 8 H 2.164818 1.100129 2.162875 2.512761 2.524182 9 C 1.534754 2.567441 3.937611 4.749980 4.261789 10 H 2.175858 2.863285 4.269839 4.974244 4.462795 11 H 2.154528 2.735212 4.186114 4.848712 4.749833 12 C 2.543113 3.919941 5.102405 6.034866 5.296068 13 C 3.879672 5.116018 6.420808 7.288407 6.643092 14 H 4.673787 6.023446 7.234866 8.161901 7.374926 15 C 4.597969 5.556329 6.980547 7.714698 7.394899 16 H 4.787248 5.740732 7.088328 7.824569 7.601209 17 H 5.622630 6.574022 8.018425 8.739146 8.396674 18 H 4.339866 5.035349 6.529645 7.149908 7.011191 19 H 2.719808 4.205697 5.180518 6.188235 5.152000 20 H 1.097621 2.174246 2.818073 3.818015 3.197001 21 H 1.101354 2.160679 2.777248 3.791754 2.607439 22 H 2.800550 4.173855 5.183386 6.142212 5.490547 23 O 3.390469 4.627498 5.307915 6.268827 5.671611 24 C 4.430231 5.447147 6.134065 6.982789 6.664737 25 C 4.377291 5.049676 5.875100 6.551782 6.611571 26 H 5.437009 5.991633 6.763717 7.354832 7.561068 27 H 4.197533 4.895624 5.963806 6.629301 6.686329 28 H 3.878614 4.302028 4.989126 5.593667 5.803748 29 C 5.269889 6.139259 6.484069 7.289123 7.004201 30 H 5.683496 6.694399 6.953125 7.832074 7.327341 31 H 6.201613 6.964935 7.320231 8.044112 7.922244 32 H 4.882297 5.561112 5.707367 6.456353 6.258758 33 C 5.588517 6.729950 7.551167 8.423762 8.027784 34 H 5.980226 7.244459 7.969222 8.910658 8.322218 35 H 5.466818 6.641717 7.646399 8.514169 8.110895 36 H 6.485974 7.510217 8.311282 9.118668 8.869589 37 Br 4.956649 5.951204 7.276781 8.042445 7.281396 6 7 8 9 10 6 H 0.000000 7 H 2.533306 0.000000 8 H 3.082695 1.756402 0.000000 9 C 4.259339 2.801537 2.787294 0.000000 10 H 4.823939 3.221827 2.640454 1.101761 0.000000 11 H 4.443566 2.517228 3.011125 1.099621 1.762591 12 C 5.227390 4.178188 4.241473 1.529994 2.161563 13 C 6.597749 5.242603 5.279852 2.555492 2.809112 14 H 7.340876 6.211262 6.229899 3.506336 3.770312 15 C 7.161380 5.396295 5.686451 3.141909 3.365400 16 H 7.112429 5.446417 6.052714 3.502786 4.005263 17 H 8.235074 6.426295 6.617209 4.135672 4.193119 18 H 6.819764 4.786325 5.043837 2.854081 2.908846 19 H 5.307392 4.702235 4.502795 2.178087 2.601445 20 H 2.632062 2.515056 3.078295 2.143653 3.061456 21 H 3.119935 3.067164 2.524676 2.163208 2.483595 22 H 5.045553 4.277416 4.769257 2.234495 3.174455 23 O 4.866260 4.647548 5.458737 3.373941 4.421690 24 C 5.590921 5.206533 6.320692 4.288475 5.354395 25 C 5.415373 4.517800 5.878172 4.111509 5.135728 26 H 6.248467 5.349775 6.817677 5.150878 6.140584 27 H 5.699177 4.351373 5.562993 3.570878 4.489271 28 H 4.480941 3.700355 5.205914 3.927296 4.956798 29 C 5.716511 5.907695 7.136007 5.493965 6.589816 30 H 6.171202 6.616799 7.679682 5.958820 7.027620 31 H 6.526099 6.603010 7.961652 6.340841 7.433494 32 H 4.848879 5.331570 6.616206 5.381120 6.476500 33 C 7.080295 6.502183 7.497223 5.120598 6.078909 34 H 7.468138 7.157545 8.017454 5.605749 6.537741 35 H 7.324851 6.419536 7.279174 4.713503 5.558721 36 H 7.786175 7.160191 8.300738 6.013843 6.974050 37 Br 7.758941 6.285627 5.673928 3.667792 3.113214 11 12 13 14 15 11 H 0.000000 12 C 2.168233 0.000000 13 C 2.850777 1.441360 0.000000 14 H 3.883835 2.136277 1.087740 0.000000 15 C 2.886852 2.568852 1.508997 2.185768 0.000000 16 H 3.065864 2.883717 2.131246 2.622847 1.100537 17 H 3.924345 3.478573 2.163738 2.455967 1.091992 18 H 2.380036 2.852578 2.168405 3.082436 1.092748 19 H 3.079712 1.098052 2.098180 2.383537 3.490258 20 H 2.534057 2.685551 4.074748 4.748272 4.778768 21 H 3.061624 2.820498 4.167215 4.813554 5.152264 22 H 2.529998 1.252337 2.175247 2.595102 2.986065 23 O 3.518654 2.682867 3.574904 3.798917 4.210926 24 C 4.100595 3.695741 4.274636 4.478192 4.489287 25 C 3.542612 3.971898 4.464857 4.955898 4.239450 26 H 4.485934 5.006327 5.345201 5.776296 4.918752 27 H 2.876630 3.446126 3.701530 4.296351 3.246039 28 H 3.344059 4.145087 4.899719 5.524961 4.774495 29 C 5.350710 5.019035 5.751412 5.896266 6.039131 30 H 5.991158 5.289813 6.021600 5.996021 6.509237 31 H 6.056777 5.893649 6.484777 6.618484 6.571308 32 H 5.247870 5.176644 6.116435 6.399454 6.450942 33 C 4.941434 4.177470 4.273044 4.172082 4.357059 34 H 5.618321 4.479542 4.598707 4.273315 4.955333 35 H 4.511935 3.680764 3.458733 3.336062 3.399608 36 H 5.691727 5.175574 5.177532 5.092052 5.019897 37 Br 4.169884 3.173384 2.378586 2.648634 3.034049 16 17 18 19 20 16 H 0.000000 17 H 1.775867 0.000000 18 H 1.772936 1.774813 0.000000 19 H 3.859566 4.259751 3.843992 0.000000 20 H 4.731140 5.841539 4.682450 2.870211 0.000000 21 H 5.462050 6.100995 4.994249 2.557424 1.761324 22 H 2.819924 3.942201 3.406687 1.817242 2.427087 23 O 3.739095 5.140721 4.642782 2.966453 2.554819 24 C 3.710272 5.350487 4.936241 4.196990 3.563214 25 C 3.385676 5.147249 4.399279 4.760229 3.662755 26 H 3.945257 5.712484 5.082591 5.815191 4.715798 27 H 2.401013 4.146056 3.352593 4.391479 3.727687 28 H 4.081110 5.771772 4.732611 4.884111 3.135587 29 C 5.248550 6.898764 6.447246 5.343268 4.238008 30 H 5.785161 7.315576 7.033576 5.411454 4.646556 31 H 5.663417 7.367114 6.975594 6.313478 5.191923 32 H 5.745071 7.401182 6.707052 5.468982 3.805884 33 C 3.472466 4.961648 5.066794 4.666370 4.853754 34 H 4.206729 5.488502 5.768038 4.726661 5.218843 35 H 2.524187 3.907506 4.204189 4.281656 4.919564 36 H 4.018343 5.534890 5.685988 5.735501 5.723607 37 Br 4.076915 3.031822 3.186272 3.295265 5.571213 21 22 23 24 25 21 H 0.000000 22 H 3.241641 0.000000 23 O 3.846422 1.466096 0.000000 24 C 5.066192 2.465300 1.384928 0.000000 25 C 5.267664 2.974078 2.440006 1.551990 0.000000 26 H 6.350640 4.010906 3.395966 2.223619 1.099541 27 H 5.118040 2.694223 2.736554 2.190171 1.097347 28 H 4.831233 3.250202 2.693617 2.183529 1.097316 29 C 5.828900 3.779315 2.383867 1.551901 2.511418 30 H 6.060718 4.066655 2.635085 2.183614 3.474360 31 H 6.839166 4.655474 3.355271 2.224280 2.777588 32 H 5.452881 4.015619 2.646755 2.183451 2.755121 33 C 6.143717 3.070644 2.424857 1.552748 2.522011 34 H 6.363863 3.401155 2.668543 2.182466 3.481209 35 H 6.027554 2.797537 2.718505 2.189478 2.774645 36 H 7.119984 4.085541 3.387287 2.227975 2.793211 37 Br 4.916667 4.314757 5.761461 6.614040 6.722217 26 27 28 29 30 26 H 0.000000 27 H 1.775482 0.000000 28 H 1.779098 1.771380 0.000000 29 C 2.770784 3.478219 2.760607 0.000000 30 H 3.786332 4.332453 3.764793 1.097272 0.000000 31 H 2.583042 3.790115 3.131517 1.099622 1.779776 32 H 3.113735 3.766866 2.548982 1.097500 1.771755 33 C 2.790783 2.773146 3.482333 2.516238 2.764279 34 H 3.801962 3.778399 4.329239 2.764496 2.558406 35 H 3.143923 2.573393 3.778954 3.481162 3.773451 36 H 2.611473 3.140182 3.806437 2.782059 3.129580 37 Br 7.610799 5.883997 7.011734 8.051118 8.264977 31 32 33 34 35 31 H 0.000000 32 H 1.780051 0.000000 33 C 2.780314 3.478138 0.000000 34 H 3.132261 3.769575 1.097537 0.000000 35 H 3.793415 4.333228 1.097548 1.771271 0.000000 36 H 2.593483 3.795639 1.099649 1.779734 1.775411 37 Br 8.835436 8.318159 6.624430 6.852334 5.765687 36 37 36 H 0.000000 37 Br 7.518192 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566863 2.299562 -0.328455 2 6 0 -0.806764 3.531842 0.551927 3 6 0 -1.709363 4.581194 -0.106167 4 1 0 -1.878698 5.439730 0.554879 5 1 0 -1.264911 4.958812 -1.035697 6 1 0 -2.688825 4.155982 -0.358765 7 1 0 -1.254705 3.213160 1.504572 8 1 0 0.158699 3.991435 0.810652 9 6 0 0.357602 1.256077 0.313396 10 1 0 1.368897 1.673600 0.443143 11 1 0 -0.016226 1.029265 1.322344 12 6 0 0.441320 -0.027735 -0.514675 13 6 0 1.301075 -1.089922 -0.056312 14 1 0 1.448095 -1.893971 -0.773994 15 6 0 1.263835 -1.557678 1.377874 16 1 0 0.280360 -2.012023 1.571594 17 1 0 2.031202 -2.309074 1.575357 18 1 0 1.395363 -0.730804 2.080069 19 1 0 0.635132 0.200015 -1.571219 20 1 0 -1.519116 1.807055 -0.563872 21 1 0 -0.136547 2.621925 -1.289647 22 1 0 -0.722659 -0.485594 -0.576879 23 8 0 -2.135970 -0.644566 -0.932850 24 6 0 -2.959705 -1.424003 -0.137888 25 6 0 -2.935607 -0.977384 1.348256 26 1 0 -3.617722 -1.562684 1.981608 27 1 0 -1.923786 -1.078831 1.760684 28 1 0 -3.220961 0.079479 1.423869 29 6 0 -4.415512 -1.285335 -0.657304 30 1 0 -4.467296 -1.597303 -1.708018 31 1 0 -5.134303 -1.888355 -0.083828 32 1 0 -4.730360 -0.235223 -0.605907 33 6 0 -2.556321 -2.921568 -0.212780 34 1 0 -2.573042 -3.256955 -1.257683 35 1 0 -1.534328 -3.058453 0.163257 36 1 0 -3.219519 -3.577908 0.369126 37 35 0 3.576881 -0.418201 -0.221145 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5118778 0.2612778 0.1874724 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.5324582602 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999983 -0.001415 -0.000279 -0.005673 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= 21338667. Iteration 1 A*A^-1 deviation from unit magnitude is 1.48D-14 for 434. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2655 2505. Iteration 1 A^-1*A deviation from unit magnitude is 1.48D-14 for 434. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2663 2507. Error on total polarization charges = 0.01025 SCF Done: E(RB3LYP) = -3080.64338745 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0068 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 -0.000004882 0.000071370 0.000112950 2 6 -0.000031791 -0.000191392 -0.000003506 3 6 -0.000008573 0.000010489 -0.000004833 4 1 0.000007902 -0.000069726 -0.000011874 5 1 0.000005157 -0.000001175 -0.000052074 6 1 0.000000851 0.000008684 0.000019000 7 1 -0.000006542 0.000027603 -0.000037105 8 1 0.000015661 0.000003675 0.000024148 9 6 -0.000068019 -0.000158083 0.000043102 10 1 0.000076573 0.000038663 0.000167638 11 1 -0.000024333 0.000050206 -0.000141747 12 6 0.000180889 0.000069309 -0.000014870 13 6 -0.000708776 0.000368797 0.000373944 14 1 -0.000049979 0.000029651 0.000047766 15 6 0.000694646 -0.000304159 -0.000259602 16 1 0.000186101 -0.000008543 -0.000001906 17 1 0.000051757 -0.000009370 -0.000117931 18 1 -0.000092222 0.000206702 0.000149581 19 1 -0.000110455 -0.000107417 0.000010357 20 1 0.000179603 -0.000407948 0.000187182 21 1 0.000001547 0.000064983 -0.000137221 22 1 -0.000083381 0.000135182 -0.000115417 23 8 0.000213843 0.000094216 -0.000056162 24 6 0.000203903 0.000121186 0.000067336 25 6 -0.000233695 0.000089410 -0.000171584 26 1 0.000034012 -0.000004418 0.000025777 27 1 -0.000027615 -0.000039064 0.000011425 28 1 -0.000050440 0.000170273 0.000056718 29 6 -0.000099323 0.000038641 0.000002371 30 1 -0.000018245 -0.000009350 -0.000023657 31 1 -0.000007239 0.000006355 0.000003555 32 1 -0.000033403 0.000032028 -0.000074470 33 6 -0.000066527 -0.000049804 -0.000005579 34 1 -0.000049623 0.000036556 0.000068635 35 1 -0.000118752 -0.000057666 0.000089829 36 1 0.000079601 0.000016478 -0.000031714 37 35 -0.000038227 -0.000272343 -0.000200062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708776 RMS 0.000150055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002128960 RMS 0.000274659 Search for a saddle point. Step number 24 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 20 22 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 --- -0.03156 -0.00106 0.00163 0.00235 0.00265 Eigenvalues --- 0.00329 0.00358 0.00503 0.00630 0.00786 Eigenvalues --- 0.01114 0.02070 0.02299 0.02692 0.03093 Eigenvalues --- 0.03287 0.03368 0.03617 0.03843 0.03990 Eigenvalues --- 0.03995 0.04050 0.04175 0.04328 0.04547 Eigenvalues --- 0.04577 0.04592 0.04665 0.04716 0.04722 Eigenvalues --- 0.04784 0.04869 0.04916 0.05352 0.05971 Eigenvalues --- 0.06335 0.06410 0.06651 0.06741 0.07138 Eigenvalues --- 0.07385 0.07530 0.07752 0.08359 0.09792 Eigenvalues --- 0.09941 0.10967 0.11432 0.11713 0.11967 Eigenvalues --- 0.12162 0.12346 0.12491 0.12557 0.12682 Eigenvalues --- 0.13315 0.13557 0.13640 0.14098 0.14372 Eigenvalues --- 0.14585 0.15827 0.16056 0.16162 0.17131 Eigenvalues --- 0.17367 0.17942 0.18483 0.20189 0.20673 Eigenvalues --- 0.22721 0.24320 0.24414 0.25664 0.27859 Eigenvalues --- 0.28446 0.29473 0.31237 0.31941 0.32272 Eigenvalues --- 0.32421 0.32666 0.32722 0.32744 0.32931 Eigenvalues --- 0.32998 0.33083 0.33157 0.33263 0.33274 Eigenvalues --- 0.33339 0.33435 0.33492 0.33521 0.33719 Eigenvalues --- 0.33827 0.33931 0.34031 0.34154 0.34285 Eigenvalues --- 0.34479 0.38718 0.44822 0.79644 1.66289 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.69110 -0.41088 -0.38990 0.13950 0.12639 D44 D61 R14 A44 D38 1 0.10916 0.10795 0.10476 0.10035 0.09088 RFO step: Lambda0=4.843320665D-07 Lambda=-1.13970237D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10633327 RMS(Int)= 0.00455435 Iteration 2 RMS(Cart)= 0.00605418 RMS(Int)= 0.00050024 Iteration 3 RMS(Cart)= 0.00001886 RMS(Int)= 0.00050004 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89760 -0.00003 0.00000 -0.00007 -0.00007 2.89753 R2 2.90026 0.00017 0.00000 0.00109 0.00109 2.90136 R3 2.07420 -0.00034 0.00000 -0.00273 -0.00273 2.07147 R4 2.08126 -0.00000 0.00000 0.00056 0.00056 2.08182 R5 2.89622 -0.00000 0.00000 -0.00011 -0.00011 2.89611 R6 2.07848 0.00002 0.00000 0.00025 0.00025 2.07872 R7 2.07894 0.00000 0.00000 0.00003 0.00003 2.07897 R8 2.07245 -0.00000 0.00000 -0.00002 -0.00002 2.07243 R9 2.07368 0.00001 0.00000 -0.00008 -0.00008 2.07359 R10 2.07350 -0.00000 0.00000 0.00017 0.00017 2.07368 R11 2.08203 -0.00000 0.00000 -0.00130 -0.00130 2.08073 R12 2.07798 -0.00002 0.00000 -0.00024 -0.00024 2.07774 R13 2.89127 0.00031 0.00000 0.00198 0.00198 2.89325 R14 2.72377 -0.00005 0.00000 0.00409 0.00409 2.72787 R15 2.07502 0.00001 0.00000 -0.00021 -0.00021 2.07481 R16 2.36657 0.00044 0.00000 0.00211 0.00209 2.36867 R17 2.05553 -0.00004 0.00000 -0.00362 -0.00362 2.05191 R18 2.85159 -0.00084 0.00000 -0.02778 -0.02847 2.82312 R19 4.49488 0.00007 0.00000 0.06587 0.06684 4.56172 R20 2.07971 0.00004 0.00000 0.00015 0.00015 2.07986 R21 2.06357 -0.00001 0.00000 0.00080 0.00080 2.06437 R22 2.06499 -0.00002 0.00000 0.00068 0.00159 2.06659 R23 6.02118 0.00021 0.00000 -0.12931 -0.13005 5.89113 R24 2.77052 0.00018 0.00000 0.03749 0.03750 2.80802 R25 2.61713 0.00038 0.00000 0.00241 0.00241 2.61954 R26 2.93284 0.00006 0.00000 -0.00149 -0.00149 2.93135 R27 2.93267 -0.00007 0.00000 -0.00290 -0.00290 2.92976 R28 2.93427 0.00002 0.00000 0.00485 0.00485 2.93912 R29 2.07783 -0.00001 0.00000 -0.00031 -0.00031 2.07752 R30 2.07368 0.00004 0.00000 -0.00065 -0.00065 2.07303 R31 2.07363 -0.00003 0.00000 0.00199 0.00199 2.07562 R32 2.07354 0.00002 0.00000 -0.00045 -0.00045 2.07310 R33 2.07798 0.00000 0.00000 -0.00078 -0.00078 2.07721 R34 2.07397 -0.00008 0.00000 -0.00068 -0.00068 2.07330 R35 2.07404 -0.00008 0.00000 -0.00294 -0.00294 2.07111 R36 2.07406 0.00015 0.00000 0.00276 0.00276 2.07682 R37 2.07804 -0.00001 0.00000 -0.00004 -0.00004 2.07800 A1 1.98289 -0.00010 0.00000 -0.00329 -0.00331 1.97958 A2 1.92625 -0.00004 0.00000 0.00081 0.00080 1.92705 A3 1.90391 0.00004 0.00000 -0.00101 -0.00104 1.90288 A4 1.88305 0.00028 0.00000 0.01240 0.01240 1.89545 A5 1.90566 -0.00007 0.00000 -0.00577 -0.00578 1.89988 A6 1.85784 -0.00011 0.00000 -0.00316 -0.00314 1.85470 A7 1.97779 -0.00006 0.00000 0.00035 0.00035 1.97814 A8 1.90515 0.00001 0.00000 -0.00105 -0.00105 1.90410 A9 1.91077 0.00002 0.00000 0.00029 0.00029 1.91106 A10 1.90757 0.00004 0.00000 0.00053 0.00053 1.90809 A11 1.90899 -0.00000 0.00000 -0.00041 -0.00041 1.90859 A12 1.84913 -0.00001 0.00000 0.00029 0.00029 1.84943 A13 1.94777 0.00001 0.00000 -0.00004 -0.00004 1.94773 A14 1.93993 -0.00001 0.00000 0.00001 0.00001 1.93994 A15 1.93824 0.00000 0.00000 0.00016 0.00016 1.93840 A16 1.87940 -0.00000 0.00000 -0.00023 -0.00023 1.87917 A17 1.88000 0.00000 0.00000 -0.00023 -0.00023 1.87977 A18 1.87538 0.00000 0.00000 0.00033 0.00033 1.87571 A19 1.92249 -0.00050 0.00000 -0.01613 -0.01609 1.90640 A20 1.89567 0.00014 0.00000 0.01034 0.01033 1.90600 A21 1.95748 0.00054 0.00000 0.00991 0.00988 1.96736 A22 1.85684 0.00008 0.00000 0.00499 0.00503 1.86187 A23 1.90868 -0.00005 0.00000 -0.00507 -0.00506 1.90363 A24 1.91997 -0.00024 0.00000 -0.00428 -0.00438 1.91559 A25 2.07018 0.00002 0.00000 -0.01747 -0.01705 2.05313 A26 1.93519 -0.00033 0.00000 0.00282 0.00165 1.93684 A27 1.85751 0.00116 0.00000 0.03526 0.03473 1.89224 A28 1.93216 0.00021 0.00000 -0.00664 -0.00629 1.92587 A29 1.87630 -0.00126 0.00000 -0.03627 -0.03604 1.84026 A30 1.76409 0.00022 0.00000 0.03064 0.03025 1.79434 A31 1.99933 0.00013 0.00000 0.00679 0.00613 2.00546 A32 2.11292 -0.00033 0.00000 0.00641 0.00569 2.11861 A33 1.91831 0.00020 0.00000 0.00624 0.00765 1.92597 A34 1.98371 0.00005 0.00000 0.01685 0.01707 2.00079 A35 1.60451 -0.00013 0.00000 -0.04981 -0.04995 1.55456 A36 1.74875 0.00018 0.00000 -0.00706 -0.00809 1.74066 A37 1.89370 -0.00017 0.00000 -0.01361 -0.01211 1.88159 A38 1.94747 -0.00013 0.00000 0.01493 0.01353 1.96101 A39 1.95326 0.00018 0.00000 0.01199 0.01162 1.96489 A40 1.88817 0.00010 0.00000 -0.00768 -0.00768 1.88049 A41 1.88267 0.00002 0.00000 -0.00940 -0.00988 1.87279 A42 1.89640 -0.00000 0.00000 0.00225 0.00270 1.89910 A43 1.25828 -0.00014 0.00000 0.07060 0.07019 1.32847 A44 2.08866 -0.00076 0.00000 0.01163 0.01163 2.10029 A45 1.95893 0.00029 0.00000 0.02101 0.02083 1.97976 A46 1.89183 0.00002 0.00000 0.00964 0.00939 1.90122 A47 1.93970 -0.00019 0.00000 -0.01932 -0.01921 1.92049 A48 1.88530 0.00006 0.00000 0.00455 0.00436 1.88967 A49 1.89621 -0.00026 0.00000 -0.00996 -0.00988 1.88632 A50 1.88992 0.00008 0.00000 -0.00606 -0.00603 1.88389 A51 1.97008 -0.00004 0.00000 -0.00994 -0.00991 1.96017 A52 1.92582 -0.00003 0.00000 0.00550 0.00545 1.93126 A53 1.91677 0.00020 0.00000 0.01494 0.01490 1.93167 A54 1.88211 0.00002 0.00000 -0.00140 -0.00139 1.88072 A55 1.88775 -0.00012 0.00000 -0.00885 -0.00881 1.87894 A56 1.87855 -0.00003 0.00000 -0.00042 -0.00053 1.87802 A57 1.91703 -0.00005 0.00000 -0.00846 -0.00845 1.90858 A58 1.97104 -0.00001 0.00000 -0.00186 -0.00189 1.96915 A59 1.91658 0.00006 0.00000 0.01526 0.01526 1.93184 A60 1.88876 0.00001 0.00000 0.00053 0.00050 1.88926 A61 1.87899 -0.00001 0.00000 -0.00358 -0.00354 1.87545 A62 1.88890 -0.00001 0.00000 -0.00213 -0.00215 1.88674 A63 1.91419 0.00004 0.00000 -0.01101 -0.01101 1.90318 A64 1.92374 -0.00005 0.00000 0.00294 0.00291 1.92665 A65 1.97518 -0.00003 0.00000 0.00599 0.00596 1.98114 A66 1.87786 0.00002 0.00000 0.00064 0.00064 1.87849 A67 1.88832 -0.00002 0.00000 -0.00513 -0.00513 1.88319 A68 1.88162 0.00005 0.00000 0.00650 0.00644 1.88806 A69 0.74832 -0.00014 0.00000 0.01706 0.01611 0.76443 A70 2.90007 0.00213 0.00000 0.07268 0.07246 2.97253 A71 2.92328 0.00082 0.00000 0.00976 0.00950 2.93278 D1 3.12265 -0.00015 0.00000 -0.04031 -0.04030 3.08234 D2 -1.03034 -0.00014 0.00000 -0.04016 -0.04016 -1.07049 D3 0.98651 -0.00012 0.00000 -0.04024 -0.04023 0.94627 D4 -1.04302 0.00011 0.00000 -0.02594 -0.02594 -1.06896 D5 1.08719 0.00013 0.00000 -0.02579 -0.02579 1.06139 D6 3.10403 0.00014 0.00000 -0.02587 -0.02587 3.07816 D7 0.99232 -0.00002 0.00000 -0.02990 -0.02990 0.96242 D8 3.12252 -0.00000 0.00000 -0.02975 -0.02975 3.09277 D9 -1.14382 0.00001 0.00000 -0.02982 -0.02982 -1.17364 D10 -1.13061 0.00014 0.00000 -0.07738 -0.07737 -1.20798 D11 0.89661 0.00004 0.00000 -0.07440 -0.07445 0.82215 D12 3.02238 0.00018 0.00000 -0.06625 -0.06622 2.95616 D13 3.01108 0.00005 0.00000 -0.08523 -0.08523 2.92585 D14 -1.24489 -0.00005 0.00000 -0.08226 -0.08232 -1.32720 D15 0.88089 0.00010 0.00000 -0.07411 -0.07409 0.80680 D16 0.99875 0.00007 0.00000 -0.08515 -0.08513 0.91362 D17 3.02596 -0.00003 0.00000 -0.08218 -0.08221 2.94375 D18 -1.13145 0.00011 0.00000 -0.07403 -0.07398 -1.20543 D19 3.12122 0.00004 0.00000 -0.03961 -0.03961 3.08160 D20 -1.06361 0.00003 0.00000 -0.03993 -0.03993 -1.10354 D21 1.02326 0.00002 0.00000 -0.03940 -0.03940 0.98386 D22 0.99236 0.00004 0.00000 -0.03888 -0.03888 0.95348 D23 3.09071 0.00003 0.00000 -0.03919 -0.03919 3.05152 D24 -1.10560 0.00003 0.00000 -0.03867 -0.03867 -1.14427 D25 -1.02485 0.00003 0.00000 -0.03930 -0.03930 -1.06414 D26 1.07351 0.00002 0.00000 -0.03961 -0.03961 1.03390 D27 -3.12280 0.00001 0.00000 -0.03908 -0.03908 3.12130 D28 3.11354 -0.00018 0.00000 -0.00283 -0.00270 3.11084 D29 0.84941 -0.00018 0.00000 0.02071 0.02066 0.87007 D30 -1.05430 -0.00088 0.00000 -0.03387 -0.03393 -1.08823 D31 0.97550 0.00013 0.00000 0.01459 0.01472 0.99022 D32 -1.28863 0.00012 0.00000 0.03814 0.03808 -1.25055 D33 3.09084 -0.00058 0.00000 -0.01645 -0.01650 3.07434 D34 -1.05782 0.00020 0.00000 0.01397 0.01408 -1.04374 D35 2.96124 0.00019 0.00000 0.03751 0.03744 2.99867 D36 1.05753 -0.00051 0.00000 -0.01707 -0.01715 1.04038 D37 -2.96267 0.00018 0.00000 0.03223 0.03254 -2.93014 D38 0.83859 0.00038 0.00000 -0.02053 -0.02062 0.81797 D39 -1.18552 0.00020 0.00000 -0.02069 -0.02011 -1.20563 D40 -0.69716 -0.00006 0.00000 0.01306 0.01299 -0.68417 D41 3.10411 0.00014 0.00000 -0.03970 -0.04017 3.06394 D42 1.07999 -0.00004 0.00000 -0.03986 -0.03965 1.04034 D43 1.21474 -0.00035 0.00000 0.02711 0.02700 1.24174 D44 -1.26718 -0.00015 0.00000 -0.02565 -0.02616 -1.29334 D45 2.99189 -0.00033 0.00000 -0.02581 -0.02564 2.96624 D46 -1.55998 -0.00034 0.00000 0.09012 0.09182 -1.46816 D47 0.74306 -0.00046 0.00000 0.07075 0.07064 0.81370 D48 2.76032 -0.00055 0.00000 0.06437 0.06277 2.82309 D49 1.14362 -0.00016 0.00000 -0.13801 -0.13760 1.00602 D50 -3.06097 -0.00022 0.00000 -0.14716 -0.14676 3.07545 D51 -0.93167 -0.00018 0.00000 -0.12487 -0.12454 -1.05622 D52 -1.34369 0.00001 0.00000 -0.18690 -0.18686 -1.53055 D53 0.73490 -0.00005 0.00000 -0.19606 -0.19602 0.53888 D54 2.86420 -0.00002 0.00000 -0.17377 -0.17380 2.69040 D55 -3.03093 0.00006 0.00000 -0.13196 -0.13099 3.12127 D56 -0.95234 -0.00000 0.00000 -0.14112 -0.14014 -1.09248 D57 1.17696 0.00003 0.00000 -0.11883 -0.11793 1.05903 D58 1.79648 -0.00021 0.00000 0.03085 0.03199 1.82847 D59 -2.44418 -0.00007 0.00000 0.01851 0.01940 -2.42478 D60 -0.44651 -0.00002 0.00000 0.02431 0.02622 -0.42030 D61 -0.79378 -0.00001 0.00000 0.03538 0.03857 -0.75521 D62 -2.87559 0.00009 0.00000 0.05103 0.05298 -2.82261 D63 1.36452 -0.00005 0.00000 0.06402 0.06594 1.43046 D64 0.66464 -0.00017 0.00000 -0.06456 -0.06309 0.60154 D65 0.95274 -0.00005 0.00000 -0.08256 -0.08272 0.87002 D66 3.03353 0.00021 0.00000 -0.05779 -0.05768 2.97585 D67 -1.17474 0.00021 0.00000 -0.07065 -0.07060 -1.24534 D68 3.10017 0.00017 0.00000 -0.00664 -0.00657 3.09360 D69 -1.07587 0.00015 0.00000 -0.01130 -0.01125 -1.08712 D70 0.99222 0.00021 0.00000 0.00078 0.00090 0.99312 D71 1.01556 -0.00006 0.00000 -0.03424 -0.03430 0.98126 D72 3.12270 -0.00009 0.00000 -0.03890 -0.03898 3.08372 D73 -1.09239 -0.00002 0.00000 -0.02683 -0.02683 -1.11922 D74 -1.03093 -0.00006 0.00000 -0.02418 -0.02422 -1.05515 D75 1.07622 -0.00008 0.00000 -0.02884 -0.02890 1.04732 D76 -3.13887 -0.00001 0.00000 -0.01676 -0.01675 3.12756 D77 1.01802 -0.00018 0.00000 -0.12180 -0.12182 0.89620 D78 3.12809 -0.00020 0.00000 -0.12837 -0.12837 2.99972 D79 -1.04517 -0.00018 0.00000 -0.12153 -0.12152 -1.16669 D80 -3.13861 0.00022 0.00000 -0.08804 -0.08807 3.05651 D81 -1.02854 0.00020 0.00000 -0.09461 -0.09462 -1.12316 D82 1.08139 0.00022 0.00000 -0.08778 -0.08776 0.99362 D83 -1.08807 -0.00001 0.00000 -0.10062 -0.10063 -1.18870 D84 1.02200 -0.00003 0.00000 -0.10719 -0.10718 0.91482 D85 3.13192 -0.00001 0.00000 -0.10035 -0.10033 3.03160 D86 -0.98325 0.00005 0.00000 0.08534 0.08537 -0.89788 D87 1.08115 0.00007 0.00000 0.08117 0.08118 1.16234 D88 -3.09352 0.00007 0.00000 0.09573 0.09576 -2.99776 D89 3.13635 -0.00002 0.00000 0.07861 0.07857 -3.06826 D90 -1.08243 -0.00000 0.00000 0.07444 0.07439 -1.00805 D91 1.02608 0.00001 0.00000 0.08900 0.08897 1.11505 D92 1.09282 0.00001 0.00000 0.08194 0.08196 1.17477 D93 -3.12597 0.00003 0.00000 0.07777 0.07777 -3.04820 D94 -1.01746 0.00003 0.00000 0.09232 0.09235 -0.92510 Item Value Threshold Converged? Maximum Force 0.002129 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.410026 0.001800 NO RMS Displacement 0.104908 0.001200 NO Predicted change in Energy=-5.538870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245348 -0.181354 -0.214350 2 6 0 0.624339 -0.067002 1.266972 3 6 0 2.124814 -0.242191 1.525062 4 1 0 2.372229 -0.095248 2.583320 5 1 0 2.460699 -1.247449 1.240982 6 1 0 2.712047 0.478406 0.941919 7 1 0 0.301795 0.913869 1.646295 8 1 0 0.064683 -0.815048 1.847945 9 6 0 -1.266307 -0.088684 -0.466452 10 1 0 -1.756059 -0.991719 -0.070179 11 1 0 -1.674986 0.763938 0.094712 12 6 0 -1.610418 0.056294 -1.951264 13 6 0 -3.006850 0.113524 -2.312469 14 1 0 -3.209199 0.008815 -3.374120 15 6 0 -3.964457 0.995756 -1.580019 16 1 0 -3.590601 2.028640 -1.648840 17 1 0 -4.965870 0.974405 -2.016010 18 1 0 -4.036962 0.746187 -0.517758 19 1 0 -1.091884 -0.703391 -2.550828 20 1 0 0.745765 0.599718 -0.798396 21 1 0 0.613319 -1.143035 -0.606010 22 1 0 -1.113190 1.127919 -2.370204 23 8 0 -0.195612 2.178500 -2.882409 24 6 0 -0.551017 3.516216 -2.806532 25 6 0 -1.035433 3.946787 -1.397213 26 1 0 -1.266319 5.020389 -1.345226 27 1 0 -1.940798 3.395772 -1.114185 28 1 0 -0.267329 3.734250 -0.641393 29 6 0 0.676023 4.384927 -3.185141 30 1 0 1.086879 4.036865 -4.140932 31 1 0 0.429028 5.451395 -3.284649 32 1 0 1.467438 4.287161 -2.431600 33 6 0 -1.687700 3.824028 -3.822510 34 1 0 -1.391985 3.457066 -4.811990 35 1 0 -2.610175 3.300245 -3.535271 36 1 0 -1.916015 4.895805 -3.913891 37 35 0 -4.058440 -2.027350 -1.940975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533305 0.000000 3 C 2.561572 1.532556 0.000000 4 H 3.515394 2.188308 1.096684 0.000000 5 H 2.856980 2.183197 1.097298 1.771233 0.000000 6 H 2.803006 2.182121 1.097342 1.771653 1.769517 7 H 2.159792 1.100013 2.162075 2.486570 3.081630 8 H 2.165011 1.100145 2.162535 2.526590 2.509237 9 C 1.535331 2.565106 3.935657 4.747641 4.260122 10 H 2.164049 2.882597 4.262365 4.988735 4.423301 11 H 2.162586 2.711374 4.182903 4.828180 4.739568 12 C 2.552883 3.919997 5.111349 6.037126 5.335183 13 C 3.881475 5.102011 6.417722 7.276457 6.661333 14 H 4.685532 6.020091 7.246840 8.164206 7.417892 15 C 4.579639 5.503804 6.946457 7.660109 7.366998 16 H 4.653637 5.537093 6.920715 7.614291 7.463382 17 H 5.633698 6.566044 8.018547 8.726150 8.408244 18 H 4.392102 5.057100 6.566391 7.169549 7.020495 19 H 2.742233 4.233912 5.212747 6.223295 5.224430 20 H 1.096175 2.173708 2.830026 3.816329 3.242235 21 H 1.101650 2.160100 2.763622 3.789914 2.614402 22 H 2.864878 4.204271 5.247378 6.179133 5.608541 23 O 3.589135 4.788733 5.538043 6.452746 5.982932 24 C 4.585371 5.551068 6.328381 7.116077 6.938682 25 C 4.481195 5.095412 6.006196 6.617768 6.794343 26 H 5.533728 6.023264 6.887168 7.405555 7.737243 27 H 4.287746 4.923479 6.060496 6.667906 6.817587 28 H 3.972047 4.345854 5.121324 5.659602 5.983544 29 C 5.464613 6.296320 6.759825 7.498282 7.382364 30 H 5.824052 6.804490 7.175731 7.996377 7.666573 31 H 6.417813 7.155983 7.643686 8.305079 8.335678 32 H 5.135886 5.774858 6.049988 6.721130 6.716125 33 C 5.727004 6.810908 7.724373 8.536885 8.280583 34 H 6.087467 7.310157 8.136991 9.026564 8.579867 35 H 5.595002 6.697908 7.783055 8.590162 8.319127 36 H 6.643465 7.610794 8.503500 9.247346 9.136078 37 Br 4.991145 6.005191 7.309777 8.096652 7.296046 6 7 8 9 10 6 H 0.000000 7 H 2.548546 0.000000 8 H 3.082604 1.756713 0.000000 9 C 4.258215 2.815627 2.766871 0.000000 10 H 4.811401 3.288208 2.650568 1.101073 0.000000 11 H 4.477202 2.517450 2.931463 1.099495 1.765247 12 C 5.218465 4.163463 4.242545 1.531044 2.158246 13 C 6.590141 5.221063 5.254104 2.545222 2.795336 14 H 7.342334 6.192800 6.218281 3.498410 3.745492 15 C 7.155664 5.349459 5.591415 3.113849 3.332671 16 H 6.988464 5.220285 5.803031 3.359084 3.870438 17 H 8.242922 6.415952 6.590809 4.149465 4.237310 18 H 6.910245 4.851397 4.985729 2.894162 2.902269 19 H 5.297718 4.708898 4.549651 2.180117 2.584160 20 H 2.628626 2.504459 3.077102 2.152328 3.053211 21 H 3.070800 3.066069 2.535838 2.159659 2.433919 22 H 5.101418 4.263832 4.791168 2.264473 3.193159 23 O 5.096104 4.728199 5.604046 3.481861 4.515963 24 C 5.824668 5.227540 6.387730 4.356940 5.409366 25 C 5.616476 4.499968 5.866548 4.147849 5.164220 26 H 6.456627 5.317112 6.783822 5.184098 6.165309 27 H 5.864090 4.336971 5.525141 3.607760 4.513775 28 H 4.688717 3.675862 5.196456 3.955173 4.987724 29 C 6.036466 5.960794 7.262605 5.583646 6.672805 30 H 6.413982 6.622798 7.775126 6.004951 7.066822 31 H 6.914236 6.702203 8.108303 6.442738 7.524702 32 H 5.237967 5.419137 6.805496 5.521158 6.620712 33 C 7.297310 6.506531 7.532990 5.172042 6.105415 34 H 7.669613 7.144662 8.045345 5.609977 6.512221 35 H 7.505601 6.404919 7.284883 4.765340 5.581875 36 H 8.031890 7.189587 8.350794 6.095251 7.032969 37 Br 7.773634 6.366391 5.729375 3.705220 3.142192 11 12 13 14 15 11 H 0.000000 12 C 2.165859 0.000000 13 C 2.826910 1.443526 0.000000 14 H 3.867405 2.140766 1.085823 0.000000 15 C 2.846075 2.561623 1.493931 2.182491 0.000000 16 H 2.882538 2.811180 2.109227 2.683608 1.100615 17 H 3.915273 3.479394 2.160270 2.421305 1.092416 18 H 2.440157 2.901553 2.163881 3.063937 1.093590 19 H 3.080900 1.097942 2.095533 2.380771 3.475809 20 H 2.585468 2.678808 4.075650 4.756602 4.791031 21 H 3.060049 2.862360 4.194826 4.858069 5.145790 22 H 2.554194 1.253446 2.149018 2.579437 2.961686 23 O 3.612863 2.715228 3.534405 3.745801 4.159243 24 C 4.153981 3.718182 4.225344 4.437336 4.416857 25 C 3.572869 3.971588 4.406596 4.913354 4.161873 26 H 4.511962 5.012776 5.295501 5.745178 4.851057 27 H 2.908374 3.458608 3.653150 4.264696 3.173684 28 H 3.368397 4.128803 4.838092 5.477342 4.695650 29 C 5.421829 5.048497 5.707012 5.854999 5.966318 30 H 6.023339 5.283464 5.957725 5.938811 6.428267 31 H 6.149732 5.919828 6.422091 6.547242 6.485460 32 H 5.354454 5.253966 6.119861 6.408083 6.408122 33 C 4.970809 4.207535 4.217609 4.131812 4.267495 34 H 5.604351 4.449350 4.476010 4.154536 4.808461 35 H 4.525948 3.745906 3.436246 3.349375 3.311761 36 H 5.761884 5.231267 5.159911 5.083930 4.985324 37 Br 4.197162 3.214731 2.413958 2.630795 3.046030 16 17 18 19 20 16 H 0.000000 17 H 1.771324 0.000000 18 H 1.767277 1.777558 0.000000 19 H 3.810665 4.255444 3.861105 0.000000 20 H 4.644260 5.851987 4.793192 2.854131 0.000000 21 H 5.368423 6.131803 5.020166 2.623609 1.758335 22 H 2.732989 3.871971 3.482200 1.840320 2.491043 23 O 3.615260 4.995583 4.732765 3.036206 2.778822 24 C 3.576620 5.155255 5.006332 4.261808 3.770970 25 C 3.204917 4.966518 4.475093 4.791469 3.838505 26 H 3.800662 5.523280 5.160424 5.851971 4.887723 27 H 2.208338 3.978362 3.430733 4.425804 3.890407 28 H 3.868876 5.619841 4.811854 4.900867 3.297924 29 C 5.110419 6.695482 6.524384 5.423912 4.475402 30 H 5.667654 7.108426 7.085880 5.453940 4.806546 31 H 5.527074 7.124451 7.052640 6.382245 5.460819 32 H 5.594407 7.248070 6.819070 5.609809 4.097000 33 C 3.401366 4.704274 5.090533 4.740221 5.046107 34 H 4.108508 5.172404 5.725836 4.744715 5.370601 35 H 2.477263 3.642386 4.202893 4.393568 5.103495 36 H 4.019369 5.317983 5.766408 5.821351 5.936981 37 Br 4.093321 3.136813 3.117454 3.305336 5.593511 21 22 23 24 25 21 H 0.000000 22 H 3.354169 0.000000 23 O 4.107184 1.485942 0.000000 24 C 5.282670 2.492064 1.386201 0.000000 25 C 5.408390 2.983081 2.457223 1.551203 0.000000 26 H 6.485929 4.028070 3.403774 2.215764 1.099378 27 H 5.232832 2.721337 2.766594 2.193180 1.097000 28 H 4.956280 3.239943 2.729039 2.194504 1.098372 29 C 6.100345 3.804406 2.391592 1.550364 2.513510 30 H 6.288982 4.054349 2.584991 2.175867 3.469915 31 H 7.120083 4.680501 3.356160 2.221261 2.823279 32 H 5.792179 4.079733 2.723126 2.192964 2.729501 33 C 6.349195 3.115808 2.412028 1.555316 2.514476 34 H 6.547706 3.385996 2.605633 2.175451 3.468092 35 H 6.222075 2.883980 2.741287 2.194957 2.732969 36 H 7.335339 4.150236 3.377497 2.234441 2.830146 37 Br 4.938571 4.337564 5.787652 6.616822 6.717482 26 27 28 29 30 26 H 0.000000 27 H 1.774171 0.000000 28 H 1.774124 1.771610 0.000000 29 C 2.749871 3.480666 2.789973 0.000000 30 H 3.784287 4.328860 3.764602 1.097035 0.000000 31 H 2.611767 3.814784 3.228049 1.099210 1.779574 32 H 3.031709 3.761148 2.553423 1.097142 1.768979 33 C 2.783124 2.753632 3.484971 2.511579 2.800889 34 H 3.805027 3.738813 4.328461 2.790022 2.632727 35 H 3.092110 2.513732 3.748576 3.478250 3.818068 36 H 2.652483 3.176329 3.844037 2.740572 3.131565 37 Br 7.604045 5.880327 7.018368 8.067242 8.251595 31 32 33 34 35 31 H 0.000000 32 H 1.778040 0.000000 33 C 2.723629 3.479083 0.000000 34 H 3.102614 3.812036 1.095984 0.000000 35 H 3.731892 4.338090 1.099007 1.771608 0.000000 36 H 2.490754 3.743713 1.099629 1.775151 1.780737 37 Br 8.824651 8.405302 6.587808 6.740292 5.746522 36 37 36 H 0.000000 37 Br 7.510823 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459825 2.406458 -0.361224 2 6 0 -0.710188 3.603407 0.563793 3 6 0 -1.486281 4.739949 -0.110506 4 1 0 -1.701959 5.553862 0.592163 5 1 0 -0.918539 5.164653 -0.947978 6 1 0 -2.443468 4.381293 -0.509653 7 1 0 -1.262303 3.262499 1.452039 8 1 0 0.251414 3.988367 0.934529 9 6 0 0.388252 1.302136 0.285676 10 1 0 1.419219 1.666098 0.416057 11 1 0 -0.000986 1.089724 1.291789 12 6 0 0.413314 0.014357 -0.542029 13 6 0 1.212666 -1.082352 -0.050060 14 1 0 1.367194 -1.889778 -0.759423 15 6 0 1.147589 -1.512834 1.379024 16 1 0 0.102464 -1.773919 1.604638 17 1 0 1.761035 -2.395116 1.575581 18 1 0 1.440924 -0.718188 2.070710 19 1 0 0.659859 0.226016 -1.590786 20 1 0 -1.410932 1.970562 -0.688317 21 1 0 0.048566 2.757586 -1.273299 22 1 0 -0.755748 -0.431685 -0.615972 23 8 0 -2.172442 -0.685286 -0.985687 24 6 0 -2.999454 -1.404806 -0.137220 25 6 0 -2.968559 -0.899626 1.329092 26 1 0 -3.666286 -1.451176 1.975312 27 1 0 -1.962958 -1.006824 1.754162 28 1 0 -3.238488 0.163907 1.378646 29 6 0 -4.457813 -1.307330 -0.654247 30 1 0 -4.485592 -1.577826 -1.717048 31 1 0 -5.147501 -1.969850 -0.112343 32 1 0 -4.832352 -0.279858 -0.566255 33 6 0 -2.589648 -2.905159 -0.139531 34 1 0 -2.533168 -3.258850 -1.175337 35 1 0 -1.594653 -3.030989 0.309878 36 1 0 -3.294634 -3.553290 0.400936 37 35 0 3.561089 -0.546575 -0.208318 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4903652 0.2629576 0.1854493 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1128.6564540007 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999895 0.004124 0.001762 0.013794 Ang= 1.66 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= 20924643. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 651. Iteration 1 A*A^-1 deviation from orthogonality is 4.12D-15 for 2532 1085. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 651. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 2638 2356. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -3080.64175351 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0068 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 -0.000677593 -0.001696285 -0.000404465 2 6 0.000404151 0.000468961 0.000138435 3 6 0.000130204 -0.000038228 -0.000009819 4 1 -0.000073328 -0.000171360 -0.000028967 5 1 0.000035547 0.000067764 -0.000195389 6 1 -0.000051907 0.000079683 0.000148403 7 1 -0.000032013 -0.000132546 -0.000189103 8 1 -0.000009268 0.000041155 -0.000196216 9 6 0.000807505 0.000828749 -0.000784029 10 1 -0.001218518 0.000629585 0.000333535 11 1 0.000494552 -0.000048324 0.000207316 12 6 -0.003191879 -0.000910660 0.000192493 13 6 0.002734435 -0.007385548 -0.002555658 14 1 0.000736129 0.002042651 -0.000942343 15 6 -0.002805035 0.006027412 0.002851281 16 1 -0.000497798 0.000507532 0.000087511 17 1 0.000083049 -0.001511317 0.000216314 18 1 0.000354949 -0.000087689 -0.000508175 19 1 0.000943147 0.001286740 -0.000424747 20 1 0.000481407 0.002023942 -0.000055517 21 1 0.000161440 0.000555681 -0.000281470 22 1 0.000021286 -0.000421710 0.000122332 23 8 0.001132703 -0.000727624 0.005326023 24 6 -0.003471532 -0.001808846 -0.003301986 25 6 0.001486940 0.000235918 0.000992135 26 1 -0.000399613 0.000025600 -0.000019227 27 1 0.000087263 -0.000096120 -0.000021213 28 1 0.000263305 -0.000658004 -0.000842111 29 6 0.001144318 -0.000414012 -0.000604720 30 1 -0.000325261 0.000401176 -0.000365041 31 1 0.000144465 0.000116395 0.000634501 32 1 0.000223627 -0.000655441 0.000470514 33 6 -0.000033730 0.000580232 -0.000177615 34 1 0.000238373 -0.000155589 -0.000539908 35 1 0.000672187 0.000515233 -0.000451181 36 1 -0.000933236 0.000082327 0.000904498 37 35 0.000939726 0.000402570 0.000273607 ------------------------------------------------------------------- Cartesian Forces: Max 0.007385548 RMS 0.001426005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005348249 RMS 0.001023563 Search for a saddle point. Step number 25 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.03160 0.00144 0.00175 0.00244 0.00265 Eigenvalues --- 0.00331 0.00358 0.00626 0.00634 0.00819 Eigenvalues --- 0.01127 0.02070 0.02311 0.02741 0.03098 Eigenvalues --- 0.03287 0.03369 0.03618 0.03863 0.03990 Eigenvalues --- 0.03998 0.04050 0.04175 0.04334 0.04550 Eigenvalues --- 0.04577 0.04593 0.04673 0.04716 0.04722 Eigenvalues --- 0.04789 0.04869 0.04919 0.05359 0.06014 Eigenvalues --- 0.06350 0.06423 0.06663 0.06789 0.07138 Eigenvalues --- 0.07385 0.07530 0.07751 0.08395 0.09793 Eigenvalues --- 0.09960 0.10969 0.11444 0.11713 0.11966 Eigenvalues --- 0.12165 0.12347 0.12492 0.12588 0.12763 Eigenvalues --- 0.13315 0.13559 0.13647 0.14108 0.14371 Eigenvalues --- 0.14585 0.15857 0.16106 0.16221 0.17222 Eigenvalues --- 0.17393 0.17994 0.18526 0.20221 0.20811 Eigenvalues --- 0.22725 0.24319 0.24413 0.25677 0.27860 Eigenvalues --- 0.28448 0.29479 0.31247 0.31944 0.32276 Eigenvalues --- 0.32426 0.32673 0.32726 0.32745 0.32945 Eigenvalues --- 0.33045 0.33158 0.33208 0.33279 0.33303 Eigenvalues --- 0.33341 0.33449 0.33524 0.33568 0.33721 Eigenvalues --- 0.33890 0.33948 0.34031 0.34155 0.34296 Eigenvalues --- 0.34479 0.38748 0.44842 0.79822 1.66375 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.68987 -0.41516 -0.38946 0.13977 0.12117 D44 R14 A44 D61 D38 1 0.10924 0.10477 0.10056 0.09991 0.09112 RFO step: Lambda0=9.442264529D-06 Lambda=-2.42364046D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06767753 RMS(Int)= 0.00123750 Iteration 2 RMS(Cart)= 0.00266520 RMS(Int)= 0.00015256 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00015255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89753 -0.00010 0.00000 0.00015 0.00015 2.89768 R2 2.90136 0.00009 0.00000 -0.00048 -0.00048 2.90087 R3 2.07147 0.00169 0.00000 0.00286 0.00286 2.07433 R4 2.08182 -0.00034 0.00000 -0.00089 -0.00089 2.08092 R5 2.89611 0.00000 0.00000 -0.00004 -0.00004 2.89607 R6 2.07872 -0.00016 0.00000 -0.00035 -0.00035 2.07837 R7 2.07897 -0.00013 0.00000 -0.00010 -0.00010 2.07887 R8 2.07243 -0.00006 0.00000 -0.00006 -0.00006 2.07237 R9 2.07359 -0.00002 0.00000 0.00003 0.00003 2.07362 R10 2.07368 -0.00005 0.00000 -0.00016 -0.00016 2.07352 R11 2.08073 0.00014 0.00000 0.00136 0.00136 2.08209 R12 2.07774 -0.00011 0.00000 0.00027 0.00027 2.07801 R13 2.89325 -0.00131 0.00000 -0.00256 -0.00256 2.89070 R14 2.72787 -0.00137 0.00000 -0.00377 -0.00377 2.72409 R15 2.07481 -0.00021 0.00000 -0.00013 -0.00013 2.07468 R16 2.36867 -0.00320 0.00000 -0.00947 -0.00948 2.35919 R17 2.05191 0.00059 0.00000 0.00277 0.00277 2.05467 R18 2.82312 0.00522 0.00000 0.02136 0.02138 2.84450 R19 4.56172 -0.00124 0.00000 -0.05227 -0.05212 4.50960 R20 2.07986 0.00030 0.00000 -0.00028 -0.00028 2.07958 R21 2.06437 -0.00013 0.00000 -0.00016 -0.00016 2.06421 R22 2.06659 -0.00039 0.00000 -0.00080 -0.00074 2.06585 R23 5.89113 0.00075 0.00000 0.05517 0.05503 5.94617 R24 2.80802 -0.00238 0.00000 -0.02445 -0.02444 2.78359 R25 2.61954 -0.00177 0.00000 -0.00299 -0.00299 2.61655 R26 2.93135 -0.00051 0.00000 0.00109 0.00109 2.93244 R27 2.92976 0.00059 0.00000 0.00331 0.00331 2.93307 R28 2.93912 0.00043 0.00000 -0.00319 -0.00319 2.93593 R29 2.07752 0.00011 0.00000 0.00060 0.00060 2.07813 R30 2.07303 -0.00003 0.00000 0.00065 0.00065 2.07368 R31 2.07562 -0.00028 0.00000 -0.00180 -0.00180 2.07382 R32 2.07310 0.00008 0.00000 0.00026 0.00026 2.07335 R33 2.07721 0.00002 0.00000 0.00060 0.00060 2.07781 R34 2.07330 0.00054 0.00000 0.00055 0.00055 2.07385 R35 2.07111 0.00061 0.00000 0.00250 0.00250 2.07361 R36 2.07682 -0.00093 0.00000 -0.00262 -0.00262 2.07421 R37 2.07800 0.00019 0.00000 -0.00003 -0.00003 2.07796 A1 1.97958 0.00034 0.00000 0.00239 0.00238 1.98196 A2 1.92705 -0.00038 0.00000 -0.00249 -0.00249 1.92455 A3 1.90288 -0.00009 0.00000 0.00104 0.00102 1.90389 A4 1.89545 -0.00033 0.00000 -0.00776 -0.00775 1.88769 A5 1.89988 0.00024 0.00000 0.00510 0.00509 1.90497 A6 1.85470 0.00022 0.00000 0.00181 0.00182 1.85652 A7 1.97814 0.00017 0.00000 -0.00001 -0.00001 1.97813 A8 1.90410 -0.00000 0.00000 0.00060 0.00060 1.90471 A9 1.91106 -0.00029 0.00000 -0.00119 -0.00119 1.90987 A10 1.90809 -0.00005 0.00000 0.00011 0.00011 1.90821 A11 1.90859 0.00011 0.00000 0.00046 0.00046 1.90905 A12 1.84943 0.00005 0.00000 0.00003 0.00003 1.84946 A13 1.94773 -0.00006 0.00000 -0.00005 -0.00005 1.94767 A14 1.93994 0.00002 0.00000 -0.00005 -0.00005 1.93989 A15 1.93840 -0.00002 0.00000 -0.00016 -0.00016 1.93824 A16 1.87917 0.00003 0.00000 0.00026 0.00026 1.87943 A17 1.87977 0.00003 0.00000 0.00020 0.00020 1.87997 A18 1.87571 0.00000 0.00000 -0.00018 -0.00018 1.87553 A19 1.90640 0.00220 0.00000 0.01331 0.01333 1.91973 A20 1.90600 -0.00034 0.00000 -0.00741 -0.00741 1.89859 A21 1.96736 -0.00265 0.00000 -0.00837 -0.00839 1.95897 A22 1.86187 -0.00069 0.00000 -0.00560 -0.00558 1.85628 A23 1.90363 0.00012 0.00000 0.00392 0.00393 1.90756 A24 1.91559 0.00148 0.00000 0.00437 0.00431 1.91990 A25 2.05313 0.00130 0.00000 0.01352 0.01370 2.06683 A26 1.93684 0.00068 0.00000 0.00099 0.00021 1.93705 A27 1.89224 -0.00401 0.00000 -0.02897 -0.02922 1.86302 A28 1.92587 -0.00086 0.00000 0.00681 0.00702 1.93289 A29 1.84026 0.00328 0.00000 0.02636 0.02651 1.86678 A30 1.79434 -0.00066 0.00000 -0.02408 -0.02431 1.77003 A31 2.00546 -0.00024 0.00000 -0.00348 -0.00369 2.00177 A32 2.11861 0.00040 0.00000 -0.00672 -0.00678 2.11183 A33 1.92597 -0.00102 0.00000 -0.01203 -0.01186 1.91411 A34 2.00079 -0.00021 0.00000 -0.01093 -0.01139 1.98940 A35 1.55456 0.00105 0.00000 0.03422 0.03430 1.58886 A36 1.74066 0.00012 0.00000 0.01622 0.01614 1.75680 A37 1.88159 0.00132 0.00000 0.01056 0.01075 1.89233 A38 1.96101 -0.00091 0.00000 -0.01288 -0.01322 1.94779 A39 1.96489 -0.00106 0.00000 -0.00926 -0.00907 1.95582 A40 1.88049 0.00020 0.00000 0.00891 0.00897 1.88946 A41 1.87279 0.00000 0.00000 0.00534 0.00521 1.87801 A42 1.89910 0.00053 0.00000 -0.00086 -0.00106 1.89804 A43 1.32847 0.00087 0.00000 -0.02351 -0.02344 1.30503 A44 2.10029 0.00085 0.00000 -0.00795 -0.00795 2.09234 A45 1.97976 -0.00163 0.00000 -0.02006 -0.02021 1.95955 A46 1.90122 -0.00054 0.00000 -0.00792 -0.00815 1.89307 A47 1.92049 0.00177 0.00000 0.02033 0.02042 1.94091 A48 1.88967 0.00009 0.00000 -0.00403 -0.00418 1.88549 A49 1.88632 0.00056 0.00000 0.00835 0.00842 1.89475 A50 1.88389 -0.00021 0.00000 0.00410 0.00413 1.88802 A51 1.96017 0.00046 0.00000 0.00984 0.00987 1.97004 A52 1.93126 0.00001 0.00000 -0.00508 -0.00513 1.92614 A53 1.93167 -0.00146 0.00000 -0.01477 -0.01480 1.91687 A54 1.88072 -0.00011 0.00000 0.00128 0.00129 1.88201 A55 1.87894 0.00071 0.00000 0.00761 0.00765 1.88659 A56 1.87802 0.00044 0.00000 0.00152 0.00142 1.87944 A57 1.90858 0.00021 0.00000 0.00520 0.00520 1.91378 A58 1.96915 0.00013 0.00000 0.00223 0.00221 1.97136 A59 1.93184 -0.00081 0.00000 -0.01260 -0.01260 1.91924 A60 1.88926 -0.00004 0.00000 0.00032 0.00030 1.88956 A61 1.87545 0.00033 0.00000 0.00351 0.00352 1.87898 A62 1.88674 0.00022 0.00000 0.00165 0.00163 1.88838 A63 1.90318 0.00003 0.00000 0.00832 0.00832 1.91149 A64 1.92665 0.00020 0.00000 0.00007 0.00005 1.92670 A65 1.98114 0.00000 0.00000 -0.00598 -0.00600 1.97514 A66 1.87849 -0.00009 0.00000 -0.00093 -0.00095 1.87755 A67 1.88319 0.00034 0.00000 0.00560 0.00560 1.88879 A68 1.88806 -0.00048 0.00000 -0.00681 -0.00684 1.88121 A69 0.76443 0.00056 0.00000 -0.00550 -0.00572 0.75871 A70 2.97253 -0.00535 0.00000 -0.05067 -0.05078 2.92175 A71 2.93278 -0.00279 0.00000 -0.01283 -0.01294 2.91985 D1 3.08234 0.00038 0.00000 0.01932 0.01932 3.10166 D2 -1.07049 0.00043 0.00000 0.01990 0.01990 -1.05059 D3 0.94627 0.00033 0.00000 0.01961 0.01961 0.96588 D4 -1.06896 -0.00008 0.00000 0.00907 0.00908 -1.05988 D5 1.06139 -0.00004 0.00000 0.00965 0.00965 1.07105 D6 3.07816 -0.00013 0.00000 0.00936 0.00936 3.08753 D7 0.96242 -0.00009 0.00000 0.01046 0.01045 0.97288 D8 3.09277 -0.00004 0.00000 0.01103 0.01103 3.10381 D9 -1.17364 -0.00014 0.00000 0.01074 0.01074 -1.16290 D10 -1.20798 -0.00002 0.00000 0.04735 0.04735 -1.16063 D11 0.82215 0.00020 0.00000 0.04394 0.04391 0.86606 D12 2.95616 0.00005 0.00000 0.03856 0.03858 2.99474 D13 2.92585 0.00048 0.00000 0.05463 0.05463 2.98048 D14 -1.32720 0.00070 0.00000 0.05122 0.05118 -1.27602 D15 0.80680 0.00055 0.00000 0.04584 0.04585 0.85266 D16 0.91362 0.00028 0.00000 0.05393 0.05394 0.96756 D17 2.94375 0.00049 0.00000 0.05052 0.05050 2.99425 D18 -1.20543 0.00034 0.00000 0.04514 0.04517 -1.16026 D19 3.08160 0.00019 0.00000 0.02310 0.02310 3.10470 D20 -1.10354 0.00020 0.00000 0.02335 0.02335 -1.08019 D21 0.98386 0.00021 0.00000 0.02299 0.02299 1.00685 D22 0.95348 0.00011 0.00000 0.02225 0.02225 0.97573 D23 3.05152 0.00013 0.00000 0.02250 0.02250 3.07402 D24 -1.14427 0.00013 0.00000 0.02214 0.02214 -1.12213 D25 -1.06414 0.00001 0.00000 0.02189 0.02189 -1.04225 D26 1.03390 0.00003 0.00000 0.02215 0.02215 1.05605 D27 3.12130 0.00004 0.00000 0.02179 0.02179 -3.14010 D28 3.11084 0.00063 0.00000 -0.00395 -0.00385 3.10699 D29 0.87007 0.00003 0.00000 -0.02698 -0.02701 0.84305 D30 -1.08823 0.00266 0.00000 0.01706 0.01701 -1.07121 D31 0.99022 -0.00049 0.00000 -0.01807 -0.01797 0.97225 D32 -1.25055 -0.00109 0.00000 -0.04110 -0.04114 -1.29169 D33 3.07434 0.00154 0.00000 0.00294 0.00289 3.07723 D34 -1.04374 -0.00056 0.00000 -0.01604 -0.01596 -1.05970 D35 2.99867 -0.00116 0.00000 -0.03908 -0.03913 2.95955 D36 1.04038 0.00147 0.00000 0.00497 0.00490 1.04528 D37 -2.93014 -0.00136 0.00000 -0.03637 -0.03625 -2.96639 D38 0.81797 -0.00118 0.00000 0.00356 0.00372 0.82170 D39 -1.20563 -0.00075 0.00000 -0.00356 -0.00341 -1.20904 D40 -0.68417 -0.00004 0.00000 -0.01627 -0.01637 -0.70054 D41 3.06394 0.00014 0.00000 0.02367 0.02361 3.08754 D42 1.04034 0.00057 0.00000 0.01655 0.01647 1.05681 D43 1.24174 0.00047 0.00000 -0.02791 -0.02799 1.21375 D44 -1.29334 0.00064 0.00000 0.01203 0.01198 -1.28136 D45 2.96624 0.00107 0.00000 0.00491 0.00485 2.97109 D46 -1.46816 -0.00043 0.00000 -0.05792 -0.05691 -1.52507 D47 0.81370 0.00154 0.00000 -0.03979 -0.03975 0.77395 D48 2.82309 0.00128 0.00000 -0.03317 -0.03423 2.78886 D49 1.00602 0.00049 0.00000 0.04880 0.04893 1.05495 D50 3.07545 0.00106 0.00000 0.05896 0.05900 3.13445 D51 -1.05622 0.00026 0.00000 0.04086 0.04097 -1.01524 D52 -1.53055 0.00068 0.00000 0.08626 0.08620 -1.44435 D53 0.53888 0.00124 0.00000 0.09642 0.09626 0.63515 D54 2.69040 0.00044 0.00000 0.07832 0.07824 2.76864 D55 3.12127 -0.00051 0.00000 0.04255 0.04275 -3.11917 D56 -1.09248 0.00005 0.00000 0.05272 0.05281 -1.03967 D57 1.05903 -0.00075 0.00000 0.03461 0.03479 1.09382 D58 1.82847 0.00041 0.00000 -0.01286 -0.01288 1.81559 D59 -2.42478 0.00041 0.00000 -0.00472 -0.00506 -2.42984 D60 -0.42030 0.00039 0.00000 -0.00862 -0.00851 -0.42880 D61 -0.75521 0.00099 0.00000 -0.00155 -0.00108 -0.75629 D62 -2.82261 -0.00002 0.00000 -0.01258 -0.01233 -2.83494 D63 1.43046 -0.00054 0.00000 -0.02546 -0.02516 1.40530 D64 0.60154 0.00063 0.00000 0.02077 0.02099 0.62253 D65 0.87002 0.00130 0.00000 0.09916 0.09901 0.96903 D66 2.97585 -0.00004 0.00000 0.07529 0.07539 3.05124 D67 -1.24534 0.00041 0.00000 0.08742 0.08747 -1.15787 D68 3.09360 -0.00105 0.00000 0.00414 0.00421 3.09780 D69 -1.08712 -0.00087 0.00000 0.00892 0.00896 -1.07816 D70 0.99312 -0.00126 0.00000 -0.00195 -0.00183 0.99128 D71 0.98126 0.00062 0.00000 0.02997 0.02991 1.01117 D72 3.08372 0.00080 0.00000 0.03474 0.03467 3.11839 D73 -1.11922 0.00042 0.00000 0.02388 0.02387 -1.09535 D74 -1.05515 0.00053 0.00000 0.02281 0.02277 -1.03238 D75 1.04732 0.00071 0.00000 0.02759 0.02753 1.07484 D76 3.12756 0.00032 0.00000 0.01672 0.01673 -3.13889 D77 0.89620 0.00163 0.00000 0.07319 0.07318 0.96938 D78 2.99972 0.00181 0.00000 0.07867 0.07867 3.07839 D79 -1.16669 0.00159 0.00000 0.07325 0.07326 -1.09343 D80 3.05651 -0.00065 0.00000 0.04103 0.04101 3.09752 D81 -1.12316 -0.00048 0.00000 0.04651 0.04650 -1.07666 D82 0.99362 -0.00070 0.00000 0.04109 0.04109 1.03471 D83 -1.18870 -0.00006 0.00000 0.05092 0.05092 -1.13777 D84 0.91482 0.00012 0.00000 0.05641 0.05642 0.97123 D85 3.03160 -0.00010 0.00000 0.05099 0.05100 3.08260 D86 -0.89788 -0.00040 0.00000 -0.04474 -0.04471 -0.94259 D87 1.16234 -0.00037 0.00000 -0.04080 -0.04078 1.12156 D88 -2.99776 -0.00085 0.00000 -0.05381 -0.05377 -3.05153 D89 -3.06826 0.00011 0.00000 -0.03844 -0.03849 -3.10675 D90 -1.00805 0.00014 0.00000 -0.03450 -0.03455 -1.04260 D91 1.11505 -0.00033 0.00000 -0.04751 -0.04755 1.06750 D92 1.17477 -0.00017 0.00000 -0.04028 -0.04027 1.13451 D93 -3.04820 -0.00015 0.00000 -0.03635 -0.03633 -3.08453 D94 -0.92510 -0.00062 0.00000 -0.04936 -0.04933 -0.97443 Item Value Threshold Converged? Maximum Force 0.005348 0.000450 NO RMS Force 0.001024 0.000300 NO Maximum Displacement 0.276882 0.001800 NO RMS Displacement 0.069181 0.001200 NO Predicted change in Energy=-1.414694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214629 -0.123596 -0.239499 2 6 0 0.611741 -0.042421 1.239345 3 6 0 2.122629 -0.156254 1.469400 4 1 0 2.377739 -0.057471 2.531382 5 1 0 2.503779 -1.125467 1.123795 6 1 0 2.664684 0.624926 0.921762 7 1 0 0.250314 0.908235 1.657968 8 1 0 0.096215 -0.835701 1.800720 9 6 0 -1.301699 -0.066009 -0.471638 10 1 0 -1.780743 -0.967511 -0.057200 11 1 0 -1.713111 0.787595 0.086304 12 6 0 -1.656102 0.058373 -1.954501 13 6 0 -3.048314 0.079674 -2.327727 14 1 0 -3.233523 -0.003018 -3.395927 15 6 0 -4.032010 0.958301 -1.602392 16 1 0 -3.713574 2.005410 -1.717218 17 1 0 -5.038961 0.859713 -2.014114 18 1 0 -4.067000 0.738890 -0.532008 19 1 0 -1.104032 -0.677450 -2.553755 20 1 0 0.678366 0.696147 -0.803312 21 1 0 0.610372 -1.057681 -0.667827 22 1 0 -1.155207 1.129336 -2.355396 23 8 0 -0.183299 2.142340 -2.801465 24 6 0 -0.521544 3.484599 -2.768221 25 6 0 -0.974615 3.942198 -1.356358 26 1 0 -1.203650 5.016705 -1.308272 27 1 0 -1.872849 3.392988 -1.046989 28 1 0 -0.184974 3.728952 -0.624702 29 6 0 0.727441 4.316267 -3.164997 30 1 0 1.097868 3.982332 -4.142265 31 1 0 0.523128 5.395023 -3.224189 32 1 0 1.530147 4.159150 -2.433329 33 6 0 -1.657176 3.803190 -3.779458 34 1 0 -1.367545 3.453192 -4.778307 35 1 0 -2.578496 3.277068 -3.498143 36 1 0 -1.889647 4.875943 -3.845061 37 35 0 -4.014182 -2.069563 -1.950015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533384 0.000000 3 C 2.561614 1.532535 0.000000 4 H 3.515850 2.188226 1.096652 0.000000 5 H 2.846494 2.183151 1.097311 1.771384 0.000000 6 H 2.812753 2.181922 1.097258 1.771689 1.769346 7 H 2.160168 1.099828 2.162003 2.494269 3.082108 8 H 2.164164 1.100092 2.162815 2.518900 2.517649 9 C 1.535075 2.566958 3.937232 4.749365 4.260226 10 H 2.174151 2.874161 4.269070 4.982158 4.447115 11 H 2.156988 2.724586 4.185296 4.840206 4.745351 12 C 2.544402 3.918409 5.103721 6.033941 5.308672 13 C 3.879280 5.112232 6.419695 7.285040 6.647639 14 H 4.676252 6.022737 7.237628 8.162244 7.389481 15 C 4.589327 5.535462 6.968336 7.694463 7.381783 16 H 4.706070 5.625231 6.992037 7.707799 7.518592 17 H 5.631728 6.582498 8.028414 8.747011 8.407160 18 H 4.377418 5.063472 6.566461 7.180056 7.027990 19 H 2.720552 4.211264 5.183509 6.194007 5.171209 20 H 1.097686 2.173101 2.824483 3.817852 3.219340 21 H 1.101178 2.160569 2.768977 3.789320 2.607585 22 H 2.814837 4.173401 5.198655 6.145797 5.529655 23 O 3.443325 4.661911 5.370394 6.311683 5.771189 24 C 4.467153 5.457544 6.181011 7.002707 6.749302 25 C 4.380908 5.013121 5.863031 6.507700 6.628093 26 H 5.438427 5.948172 6.748267 7.301819 7.575372 27 H 4.168449 4.816902 5.907044 6.540482 6.654593 28 H 3.892324 4.281668 4.980474 5.555661 5.818249 29 C 5.341713 6.197562 6.589964 7.368976 7.152732 30 H 5.733266 6.737706 7.047611 7.905419 7.469778 31 H 6.281616 7.035395 7.443444 8.142228 8.083609 32 H 4.988526 5.655546 5.848507 6.568612 6.444243 33 C 5.608442 6.717522 7.583841 8.426859 8.102290 34 H 5.991449 7.235262 8.015189 8.932159 8.413446 35 H 5.475841 6.606090 7.652762 8.487556 8.159299 36 H 6.513329 7.503228 8.346548 9.121852 8.944756 37 Br 4.959385 5.973315 7.281044 8.061519 7.267975 6 7 8 9 10 6 H 0.000000 7 H 2.539969 0.000000 8 H 3.082698 1.756541 0.000000 9 C 4.260416 2.809469 2.776724 0.000000 10 H 4.822452 3.253523 2.644279 1.101793 0.000000 11 H 4.459769 2.517880 2.974554 1.099636 1.762261 12 C 5.221404 4.172124 4.239301 1.529692 2.160492 13 C 6.595060 5.239582 5.269729 2.552833 2.803324 14 H 7.336593 6.205591 6.227814 3.505336 3.766685 15 C 7.164370 5.382448 5.642859 3.127685 3.341343 16 H 7.039327 5.320534 5.912892 3.414584 3.915323 17 H 8.247462 6.439175 6.617962 4.147689 4.217137 18 H 6.887815 4.843952 5.025267 2.880693 2.892095 19 H 5.289482 4.699708 4.519634 2.179024 2.602856 20 H 2.631807 2.507211 3.076757 2.147451 3.061316 21 H 3.094860 3.066560 2.531276 2.162850 2.469499 22 H 5.058236 4.258105 4.764527 2.235812 3.173290 23 O 4.927065 4.647319 5.488803 3.399370 4.444546 24 C 5.652057 5.179244 6.318373 4.299972 5.362509 25 C 5.425737 4.448769 5.825988 4.117698 5.142266 26 H 6.262969 5.271823 6.753231 5.152044 6.140771 27 H 5.668099 4.242477 5.465205 3.552732 4.472373 28 H 4.488550 3.654655 5.176658 3.958817 4.992524 29 C 5.837851 5.924805 7.183283 5.529551 6.623269 30 H 6.274668 6.618997 7.715945 5.968291 7.033854 31 H 6.673005 6.636351 8.015852 6.381959 7.471243 32 H 5.003453 5.380068 6.703123 5.451564 6.549094 33 C 7.133113 6.448635 7.465392 5.102817 6.052278 34 H 7.533176 7.107736 7.988791 5.562060 6.480910 35 H 7.352575 6.340270 7.221281 4.686802 5.522043 36 H 7.844468 7.113752 8.272930 6.012367 6.964604 37 Br 7.753363 6.330146 5.699632 3.682037 3.128182 11 12 13 14 15 11 H 0.000000 12 C 2.167925 0.000000 13 C 2.848063 1.441529 0.000000 14 H 3.881064 2.137694 1.087287 0.000000 15 C 2.873695 2.564915 1.505243 2.185975 0.000000 16 H 2.955946 2.842613 2.126912 2.661259 1.100465 17 H 3.934239 3.476987 2.160901 2.431732 1.092330 18 H 2.434230 2.880802 2.167232 3.073621 1.093201 19 H 3.080137 1.097871 2.098703 2.387225 3.486233 20 H 2.553222 2.679875 4.073331 4.744825 4.784861 21 H 3.061426 2.835139 4.175503 4.830153 5.146776 22 H 2.527833 1.248428 2.164812 2.585407 2.978634 23 O 3.537636 2.688757 3.561927 3.776217 4.201463 24 C 4.103898 3.699782 4.262877 4.462323 4.479365 25 C 3.546572 3.988270 4.490309 4.982694 4.279233 26 H 4.482161 5.020696 5.368087 5.803130 4.955479 27 H 2.845689 3.462689 3.741666 4.347621 3.301235 28 H 3.390031 4.172017 4.941279 5.558861 4.840668 29 C 5.383194 5.027547 5.736381 5.865048 6.030758 30 H 5.999062 5.269546 5.976128 5.933042 6.473899 31 H 6.098239 5.902625 6.466202 6.578812 6.562317 32 H 5.313629 5.215153 6.133154 6.398655 6.470971 33 C 4.903169 4.165828 4.231709 4.137534 4.298005 34 H 5.557811 4.425148 4.495659 4.163921 4.838418 35 H 4.449116 3.686955 3.437140 3.346412 3.329152 36 H 5.674627 5.180516 5.162268 5.080550 4.996719 37 Br 4.195817 3.176268 2.386376 2.640208 3.047806 16 17 18 19 20 16 H 0.000000 17 H 1.776913 0.000000 18 H 1.770228 1.776498 0.000000 19 H 3.835002 4.258843 3.856508 0.000000 20 H 4.673171 5.846420 4.753307 2.850923 0.000000 21 H 5.401875 6.115869 5.012376 2.576913 1.760367 22 H 2.778492 3.908032 3.457706 1.818362 2.441026 23 O 3.695562 5.083552 4.712031 2.976630 2.612768 24 C 3.671738 5.278803 5.010971 4.208081 3.616092 25 C 3.373909 5.143274 4.528088 4.774061 3.684434 26 H 3.941428 5.699861 5.205868 5.829628 4.739641 27 H 2.400594 4.168583 3.481917 4.407935 3.720353 28 H 4.076175 5.807253 4.900937 4.897172 3.158348 29 C 5.211404 6.820828 6.535818 5.353982 4.322642 30 H 5.739255 7.206972 7.087294 5.393079 4.703573 31 H 5.631170 7.278060 7.070834 6.322346 5.288117 32 H 5.713844 7.363097 6.829440 5.508730 3.921081 33 C 3.422517 4.818399 5.073769 4.678082 4.895500 34 H 4.119489 5.276949 5.717128 4.698965 5.252393 35 H 2.465200 3.754975 4.178032 4.324827 4.952820 36 H 4.011781 5.422237 5.729957 5.755418 5.772142 37 Br 4.092672 3.104020 3.146576 3.281989 5.566336 21 22 23 24 25 21 H 0.000000 22 H 3.278445 0.000000 23 O 3.927144 1.473010 0.000000 24 C 5.130809 2.473705 1.384621 0.000000 25 C 5.290090 2.990465 2.440082 1.551782 0.000000 26 H 6.371736 4.026221 3.395985 2.223526 1.099698 27 H 5.110637 2.711284 2.738044 2.190219 1.097344 28 H 4.852452 3.270268 2.693629 2.183497 1.097418 29 C 5.926962 3.788977 2.384861 1.552116 2.511592 30 H 6.140937 4.050782 2.612414 2.181337 3.472474 31 H 6.941180 4.665586 3.355246 2.224627 2.800487 32 H 5.583754 4.049317 2.671880 2.185545 2.735098 33 C 6.200975 3.070737 2.426357 1.553629 2.521236 34 H 6.415308 3.363910 2.651165 2.181089 3.478973 35 H 6.080265 2.818578 2.740426 2.192467 2.757187 36 H 7.180029 4.098240 3.387226 2.228706 2.811193 37 Br 4.904530 4.309412 5.756801 6.611861 6.762594 26 27 28 29 30 26 H 0.000000 27 H 1.775543 0.000000 28 H 1.778560 1.772038 0.000000 29 C 2.768963 3.478492 2.762343 0.000000 30 H 3.794527 4.330499 3.752750 1.097170 0.000000 31 H 2.606842 3.806448 3.167733 1.099528 1.780137 32 H 3.078116 3.753574 2.529395 1.097433 1.771608 33 C 2.790174 2.771493 3.482151 2.515394 2.784598 34 H 3.809538 3.765859 4.327464 2.781481 2.600538 35 H 3.116421 2.553338 3.766937 3.481400 3.798414 36 H 2.631673 3.166804 3.819975 2.761318 3.132430 37 Br 7.650237 5.936349 7.074042 8.045993 8.219760 31 32 33 34 35 31 H 0.000000 32 H 1.779586 0.000000 33 C 2.756081 3.478189 0.000000 34 H 3.124201 3.793931 1.097307 0.000000 35 H 3.765748 4.335072 1.097622 1.770944 0.000000 36 H 2.544879 3.768523 1.099612 1.779820 1.775181 37 Br 8.827840 8.352846 6.587228 6.745721 5.748423 36 37 36 H 0.000000 37 Br 7.506325 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540329 2.322926 -0.334016 2 6 0 -0.807171 3.538842 0.561309 3 6 0 -1.659160 4.617054 -0.117098 4 1 0 -1.863439 5.455253 0.559909 5 1 0 -1.154547 5.020375 -1.004110 6 1 0 -2.623906 4.209237 -0.444091 7 1 0 -1.307471 3.205473 1.482279 8 1 0 0.150774 3.976708 0.878827 9 6 0 0.358783 1.264691 0.320349 10 1 0 1.373557 1.669157 0.463831 11 1 0 -0.030359 1.041279 1.324269 12 6 0 0.438739 -0.019149 -0.507490 13 6 0 1.283911 -1.087708 -0.036458 14 1 0 1.431635 -1.897007 -0.747376 15 6 0 1.239377 -1.535574 1.399922 16 1 0 0.221218 -1.888786 1.622671 17 1 0 1.935031 -2.356740 1.586839 18 1 0 1.464943 -0.719615 2.091601 19 1 0 0.646729 0.205221 -1.561871 20 1 0 -1.486460 1.842022 -0.614163 21 1 0 -0.074746 2.662096 -1.272520 22 1 0 -0.721207 -0.475638 -0.576161 23 8 0 -2.132858 -0.667040 -0.950817 24 6 0 -2.964294 -1.424537 -0.143299 25 6 0 -2.992900 -0.908466 1.319875 26 1 0 -3.684001 -1.475991 1.959900 27 1 0 -1.992601 -0.971650 1.766613 28 1 0 -3.299748 0.145039 1.337093 29 6 0 -4.407092 -1.343259 -0.709684 30 1 0 -4.409549 -1.660276 -1.760054 31 1 0 -5.120299 -1.972611 -0.158128 32 1 0 -4.765817 -0.306726 -0.673974 33 6 0 -2.531004 -2.916488 -0.133097 34 1 0 -2.470947 -3.287912 -1.163884 35 1 0 -1.535054 -3.022438 0.315938 36 1 0 -3.222076 -3.563857 0.425903 37 35 0 3.573944 -0.444179 -0.227277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5068379 0.2616123 0.1871577 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.4178891221 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999930 -0.000982 0.000001 -0.011776 Ang= -1.35 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= 21003948. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 874. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 2031 644. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 4.28D-14 for 2029 2000. Error on total polarization charges = 0.01029 SCF Done: E(RB3LYP) = -3080.64322017 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0068 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 0.000027257 -0.000168531 0.000032926 2 6 -0.000022912 -0.000190951 -0.000008188 3 6 -0.000000780 0.000018761 -0.000021411 4 1 0.000001355 -0.000111319 0.000004309 5 1 0.000019048 0.000025827 -0.000105395 6 1 0.000002643 0.000052866 0.000064553 7 1 -0.000022722 0.000016841 -0.000068545 8 1 0.000053833 0.000006532 0.000080889 9 6 -0.000136802 -0.000246161 0.000032735 10 1 0.000051026 0.000127427 0.000313951 11 1 0.000065444 0.000180583 -0.000215070 12 6 -0.000221159 0.000033583 0.000115685 13 6 0.000562377 -0.001767288 -0.000565613 14 1 0.000327342 0.000663654 -0.000086231 15 6 -0.000424199 0.000496754 0.000689842 16 1 -0.000152586 0.000053249 -0.000325372 17 1 -0.000056378 -0.000238308 0.000362953 18 1 0.000097351 0.000141066 -0.000123359 19 1 0.000046440 0.000103021 -0.000086964 20 1 -0.000068770 0.000211957 -0.000018693 21 1 -0.000016198 0.000036138 -0.000216489 22 1 -0.000105042 0.000113600 -0.000370254 23 8 0.000317152 -0.000279010 0.000616610 24 6 -0.000253588 0.000065641 -0.000392434 25 6 0.000037787 0.000405699 0.000006357 26 1 -0.000028110 -0.000038066 0.000016854 27 1 -0.000065858 -0.000086795 0.000057736 28 1 -0.000049980 0.000180226 0.000135658 29 6 0.000033218 -0.000199618 -0.000069433 30 1 -0.000174480 0.000150519 -0.000075871 31 1 0.000061748 0.000037719 0.000270566 32 1 0.000210355 -0.000215076 -0.000073297 33 6 0.000142198 -0.000147918 -0.000090501 34 1 0.000120956 0.000291946 -0.000001315 35 1 -0.000018900 -0.000185859 0.000002233 36 1 -0.000101524 -0.000018592 0.000134358 37 35 -0.000257544 0.000479884 -0.000023777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001767288 RMS 0.000270676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001145699 RMS 0.000177359 Search for a saddle point. Step number 26 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 22 23 24 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 --- -0.03165 0.00058 0.00216 0.00229 0.00265 Eigenvalues --- 0.00333 0.00350 0.00543 0.00660 0.00835 Eigenvalues --- 0.01141 0.02069 0.02280 0.02730 0.03094 Eigenvalues --- 0.03288 0.03369 0.03617 0.03857 0.03990 Eigenvalues --- 0.03999 0.04050 0.04174 0.04340 0.04554 Eigenvalues --- 0.04578 0.04590 0.04675 0.04716 0.04722 Eigenvalues --- 0.04792 0.04868 0.04917 0.05353 0.06031 Eigenvalues --- 0.06339 0.06428 0.06649 0.06803 0.07139 Eigenvalues --- 0.07383 0.07523 0.07752 0.08350 0.09786 Eigenvalues --- 0.09956 0.10970 0.11408 0.11716 0.11967 Eigenvalues --- 0.12164 0.12349 0.12490 0.12536 0.12761 Eigenvalues --- 0.13316 0.13557 0.13642 0.14107 0.14372 Eigenvalues --- 0.14586 0.15838 0.16091 0.16188 0.17168 Eigenvalues --- 0.17384 0.18005 0.18490 0.20195 0.20762 Eigenvalues --- 0.22723 0.24320 0.24415 0.25672 0.27860 Eigenvalues --- 0.28447 0.29477 0.31242 0.31943 0.32275 Eigenvalues --- 0.32425 0.32671 0.32725 0.32745 0.32943 Eigenvalues --- 0.33040 0.33156 0.33176 0.33275 0.33290 Eigenvalues --- 0.33340 0.33446 0.33523 0.33533 0.33720 Eigenvalues --- 0.33862 0.33937 0.34031 0.34154 0.34291 Eigenvalues --- 0.34479 0.38742 0.44827 0.79719 1.66309 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 -0.69015 0.41384 0.38931 -0.13954 -0.12154 D44 R14 A44 D61 D38 1 -0.11121 -0.10474 -0.10123 -0.10099 -0.09195 RFO step: Lambda0=9.076499406D-09 Lambda=-8.54153188D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14920454 RMS(Int)= 0.00692073 Iteration 2 RMS(Cart)= 0.01092772 RMS(Int)= 0.00062574 Iteration 3 RMS(Cart)= 0.00004643 RMS(Int)= 0.00062482 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00062482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89768 0.00005 0.00000 -0.00037 -0.00037 2.89731 R2 2.90087 -0.00006 0.00000 0.00036 0.00036 2.90123 R3 2.07433 0.00014 0.00000 -0.00085 -0.00085 2.07348 R4 2.08092 0.00004 0.00000 0.00100 0.00100 2.08192 R5 2.89607 0.00000 0.00000 0.00041 0.00041 2.89648 R6 2.07837 0.00001 0.00000 0.00042 0.00042 2.07879 R7 2.07887 0.00000 0.00000 0.00010 0.00010 2.07897 R8 2.07237 0.00001 0.00000 0.00018 0.00018 2.07255 R9 2.07362 -0.00001 0.00000 0.00015 0.00015 2.07377 R10 2.07352 0.00002 0.00000 0.00003 0.00003 2.07355 R11 2.08209 -0.00001 0.00000 -0.00038 -0.00038 2.08171 R12 2.07801 0.00001 0.00000 -0.00019 -0.00019 2.07782 R13 2.89070 0.00000 0.00000 0.00256 0.00256 2.89326 R14 2.72409 -0.00011 0.00000 -0.00130 -0.00130 2.72279 R15 2.07468 0.00000 0.00000 0.00083 0.00083 2.07551 R16 2.35919 0.00001 0.00000 0.02792 0.02792 2.38711 R17 2.05467 -0.00002 0.00000 0.00094 0.00094 2.05562 R18 2.84450 0.00092 0.00000 0.01708 0.01568 2.86017 R19 4.50960 -0.00026 0.00000 -0.02435 -0.02337 4.48623 R20 2.07958 0.00003 0.00000 -0.00110 -0.00110 2.07848 R21 2.06421 -0.00006 0.00000 -0.00157 -0.00157 2.06263 R22 2.06585 -0.00019 0.00000 -0.00458 -0.00322 2.06263 R23 5.94617 -0.00006 0.00000 0.11056 0.11004 6.05621 R24 2.78359 -0.00009 0.00000 -0.03566 -0.03566 2.74792 R25 2.61655 0.00019 0.00000 0.00457 0.00457 2.62113 R26 2.93244 0.00033 0.00000 0.00252 0.00252 2.93496 R27 2.93307 -0.00004 0.00000 -0.00289 -0.00289 2.93019 R28 2.93593 -0.00012 0.00000 -0.00278 -0.00278 2.93315 R29 2.07813 -0.00003 0.00000 -0.00123 -0.00123 2.07690 R30 2.07368 0.00012 0.00000 0.00015 0.00015 2.07383 R31 2.07382 0.00001 0.00000 -0.00010 -0.00010 2.07372 R32 2.07335 -0.00003 0.00000 0.00034 0.00034 2.07369 R33 2.07781 0.00001 0.00000 0.00029 0.00029 2.07810 R34 2.07385 0.00013 0.00000 0.00083 0.00083 2.07468 R35 2.07361 -0.00005 0.00000 -0.00008 -0.00008 2.07353 R36 2.07421 0.00011 0.00000 0.00134 0.00134 2.07554 R37 2.07796 -0.00002 0.00000 0.00007 0.00007 2.07803 A1 1.98196 0.00006 0.00000 0.00291 0.00292 1.98487 A2 1.92455 0.00006 0.00000 0.00409 0.00410 1.92865 A3 1.90389 0.00002 0.00000 0.00007 0.00007 1.90396 A4 1.88769 -0.00018 0.00000 -0.00574 -0.00574 1.88195 A5 1.90497 0.00002 0.00000 -0.00128 -0.00128 1.90369 A6 1.85652 0.00002 0.00000 -0.00032 -0.00033 1.85619 A7 1.97813 0.00004 0.00000 -0.00122 -0.00122 1.97691 A8 1.90471 -0.00001 0.00000 0.00044 0.00044 1.90515 A9 1.90987 0.00002 0.00000 0.00289 0.00289 1.91276 A10 1.90821 -0.00004 0.00000 -0.00172 -0.00172 1.90648 A11 1.90905 -0.00001 0.00000 0.00007 0.00007 1.90911 A12 1.84946 0.00001 0.00000 -0.00042 -0.00042 1.84904 A13 1.94767 0.00000 0.00000 0.00043 0.00043 1.94811 A14 1.93989 0.00001 0.00000 0.00015 0.00015 1.94004 A15 1.93824 -0.00000 0.00000 -0.00012 -0.00012 1.93812 A16 1.87943 -0.00000 0.00000 -0.00018 -0.00018 1.87925 A17 1.87997 -0.00001 0.00000 0.00001 0.00001 1.87997 A18 1.87553 -0.00000 0.00000 -0.00031 -0.00031 1.87522 A19 1.91973 0.00015 0.00000 -0.00030 -0.00029 1.91945 A20 1.89859 0.00007 0.00000 -0.00145 -0.00147 1.89713 A21 1.95897 -0.00051 0.00000 -0.00465 -0.00466 1.95431 A22 1.85628 -0.00007 0.00000 0.00132 0.00132 1.85760 A23 1.90756 0.00034 0.00000 0.00673 0.00673 1.91429 A24 1.91990 0.00005 0.00000 -0.00138 -0.00139 1.91851 A25 2.06683 0.00016 0.00000 0.00654 0.00660 2.07343 A26 1.93705 0.00004 0.00000 -0.00446 -0.00447 1.93259 A27 1.86302 -0.00047 0.00000 -0.00395 -0.00399 1.85903 A28 1.93289 -0.00004 0.00000 -0.00261 -0.00264 1.93025 A29 1.86678 0.00029 0.00000 0.00571 0.00569 1.87247 A30 1.77003 -0.00002 0.00000 -0.00209 -0.00210 1.76793 A31 2.00177 0.00003 0.00000 -0.00277 -0.00347 1.99830 A32 2.11183 -0.00035 0.00000 0.00113 -0.00007 2.11176 A33 1.91411 0.00054 0.00000 0.02069 0.02234 1.93645 A34 1.98940 0.00015 0.00000 -0.01134 -0.00955 1.97985 A35 1.58886 0.00010 0.00000 0.02675 0.02645 1.61530 A36 1.75680 -0.00032 0.00000 -0.02589 -0.02731 1.72948 A37 1.89233 -0.00013 0.00000 -0.00146 0.00043 1.89277 A38 1.94779 0.00013 0.00000 0.00245 0.00154 1.94933 A39 1.95582 0.00009 0.00000 -0.00135 -0.00344 1.95238 A40 1.88946 0.00001 0.00000 -0.00240 -0.00261 1.88685 A41 1.87801 0.00009 0.00000 0.01050 0.01063 1.88864 A42 1.89804 -0.00020 0.00000 -0.00739 -0.00614 1.89190 A43 1.30503 -0.00013 0.00000 -0.08279 -0.08437 1.22066 A44 2.09234 -0.00005 0.00000 0.00473 0.00473 2.09707 A45 1.95955 0.00019 0.00000 0.01151 0.01150 1.97104 A46 1.89307 -0.00014 0.00000 -0.00422 -0.00423 1.88883 A47 1.94091 -0.00003 0.00000 -0.00660 -0.00658 1.93433 A48 1.88549 -0.00001 0.00000 0.00102 0.00103 1.88652 A49 1.89475 -0.00015 0.00000 -0.00698 -0.00697 1.88777 A50 1.88802 0.00013 0.00000 0.00543 0.00542 1.89344 A51 1.97004 -0.00005 0.00000 -0.00680 -0.00679 1.96325 A52 1.92614 -0.00004 0.00000 0.00030 0.00027 1.92641 A53 1.91687 0.00029 0.00000 0.01253 0.01253 1.92940 A54 1.88201 0.00000 0.00000 -0.00101 -0.00102 1.88099 A55 1.88659 -0.00014 0.00000 -0.00319 -0.00317 1.88342 A56 1.87944 -0.00008 0.00000 -0.00197 -0.00200 1.87744 A57 1.91378 -0.00006 0.00000 0.00424 0.00424 1.91802 A58 1.97136 -0.00001 0.00000 -0.00068 -0.00068 1.97068 A59 1.91924 0.00005 0.00000 -0.00270 -0.00270 1.91655 A60 1.88956 0.00003 0.00000 -0.00168 -0.00168 1.88788 A61 1.87898 -0.00001 0.00000 -0.00054 -0.00054 1.87844 A62 1.88838 -0.00001 0.00000 0.00133 0.00133 1.88971 A63 1.91149 -0.00000 0.00000 0.00616 0.00617 1.91766 A64 1.92670 -0.00007 0.00000 -0.00765 -0.00764 1.91905 A65 1.97514 0.00000 0.00000 -0.00033 -0.00034 1.97480 A66 1.87755 0.00008 0.00000 0.00313 0.00314 1.88069 A67 1.88879 -0.00003 0.00000 -0.00348 -0.00348 1.88531 A68 1.88121 0.00003 0.00000 0.00235 0.00234 1.88356 A69 0.75871 0.00019 0.00000 -0.01359 -0.01455 0.74416 A70 2.92175 -0.00115 0.00000 -0.03162 -0.03161 2.89014 A71 2.91985 0.00024 0.00000 0.01509 0.01505 2.93489 D1 3.10166 0.00015 0.00000 0.04518 0.04518 -3.13634 D2 -1.05059 0.00012 0.00000 0.04246 0.04246 -1.00814 D3 0.96588 0.00013 0.00000 0.04381 0.04381 1.00969 D4 -1.05988 0.00001 0.00000 0.04281 0.04281 -1.01707 D5 1.07105 -0.00003 0.00000 0.04008 0.04009 1.11113 D6 3.08753 -0.00002 0.00000 0.04143 0.04144 3.12896 D7 0.97288 0.00007 0.00000 0.04479 0.04479 1.01767 D8 3.10381 0.00003 0.00000 0.04207 0.04207 -3.13731 D9 -1.16290 0.00004 0.00000 0.04342 0.04342 -1.11948 D10 -1.16063 0.00013 0.00000 0.04890 0.04890 -1.11173 D11 0.86606 0.00016 0.00000 0.04949 0.04948 0.91555 D12 2.99474 -0.00006 0.00000 0.04368 0.04368 3.03843 D13 2.98048 0.00014 0.00000 0.04589 0.04590 3.02637 D14 -1.27602 0.00017 0.00000 0.04648 0.04648 -1.22954 D15 0.85266 -0.00005 0.00000 0.04068 0.04068 0.89334 D16 0.96756 0.00021 0.00000 0.05004 0.05003 1.01759 D17 2.99425 0.00024 0.00000 0.05063 0.05062 3.04487 D18 -1.16026 0.00002 0.00000 0.04482 0.04482 -1.11544 D19 3.10470 0.00004 0.00000 0.03564 0.03564 3.14034 D20 -1.08019 0.00005 0.00000 0.03580 0.03580 -1.04438 D21 1.00685 0.00005 0.00000 0.03542 0.03542 1.04227 D22 0.97573 0.00006 0.00000 0.03716 0.03716 1.01288 D23 3.07402 0.00006 0.00000 0.03732 0.03732 3.11134 D24 -1.12213 0.00007 0.00000 0.03694 0.03694 -1.08519 D25 -1.04225 0.00008 0.00000 0.03858 0.03858 -1.00367 D26 1.05605 0.00008 0.00000 0.03874 0.03874 1.09479 D27 -3.14010 0.00009 0.00000 0.03837 0.03836 -3.10174 D28 3.10699 0.00017 0.00000 0.02569 0.02567 3.13266 D29 0.84305 0.00003 0.00000 0.02790 0.02791 0.87096 D30 -1.07121 0.00028 0.00000 0.03441 0.03440 -1.03681 D31 0.97225 0.00009 0.00000 0.02445 0.02444 0.99670 D32 -1.29169 -0.00005 0.00000 0.02667 0.02668 -1.26501 D33 3.07723 0.00019 0.00000 0.03317 0.03317 3.11040 D34 -1.05970 -0.00004 0.00000 0.01973 0.01972 -1.03997 D35 2.95955 -0.00018 0.00000 0.02195 0.02196 2.98151 D36 1.04528 0.00006 0.00000 0.02845 0.02845 1.07373 D37 -2.96639 -0.00036 0.00000 0.00738 0.00750 -2.95889 D38 0.82170 -0.00016 0.00000 0.03217 0.03140 0.85310 D39 -1.20904 0.00006 0.00000 0.04902 0.04973 -1.15931 D40 -0.70054 -0.00019 0.00000 0.00431 0.00442 -0.69612 D41 3.08754 0.00002 0.00000 0.02909 0.02832 3.11587 D42 1.05681 0.00023 0.00000 0.04595 0.04665 1.10346 D43 1.21375 -0.00008 0.00000 0.00360 0.00366 1.21741 D44 -1.28136 0.00013 0.00000 0.02838 0.02757 -1.25379 D45 2.97109 0.00034 0.00000 0.04524 0.04589 3.01699 D46 -1.52507 -0.00017 0.00000 -0.08631 -0.08622 -1.61130 D47 0.77395 -0.00026 0.00000 -0.08502 -0.08515 0.68880 D48 2.78886 -0.00003 0.00000 -0.07916 -0.07911 2.70975 D49 1.05495 0.00004 0.00000 0.15582 0.15602 1.21097 D50 3.13445 0.00005 0.00000 0.15340 0.15400 -2.99473 D51 -1.01524 -0.00005 0.00000 0.14461 0.14468 -0.87056 D52 -1.44435 0.00028 0.00000 0.17756 0.17767 -1.26668 D53 0.63515 0.00029 0.00000 0.17514 0.17565 0.81080 D54 2.76864 0.00019 0.00000 0.16635 0.16633 2.93497 D55 -3.11917 0.00028 0.00000 0.16238 0.16292 -2.95625 D56 -1.03967 0.00029 0.00000 0.15996 0.16091 -0.87876 D57 1.09382 0.00020 0.00000 0.15117 0.15159 1.24540 D58 1.81559 -0.00022 0.00000 -0.03651 -0.03444 1.78115 D59 -2.42984 -0.00004 0.00000 -0.02441 -0.02178 -2.45162 D60 -0.42880 0.00010 0.00000 -0.03301 -0.02920 -0.45801 D61 -0.75629 -0.00014 0.00000 -0.07692 -0.07358 -0.82987 D62 -2.83494 -0.00010 0.00000 -0.08105 -0.07890 -2.91384 D63 1.40530 -0.00005 0.00000 -0.08000 -0.07829 1.32701 D64 0.62253 0.00021 0.00000 0.07739 0.07788 0.70041 D65 0.96903 -0.00009 0.00000 -0.09083 -0.09084 0.87819 D66 3.05124 -0.00008 0.00000 -0.08528 -0.08530 2.96594 D67 -1.15787 -0.00002 0.00000 -0.08520 -0.08518 -1.24305 D68 3.09780 0.00005 0.00000 0.02858 0.02860 3.12640 D69 -1.07816 -0.00001 0.00000 0.02286 0.02288 -1.05528 D70 0.99128 0.00005 0.00000 0.02837 0.02841 1.01969 D71 1.01117 0.00011 0.00000 0.02617 0.02615 1.03732 D72 3.11839 0.00005 0.00000 0.02045 0.02043 3.13882 D73 -1.09535 0.00011 0.00000 0.02595 0.02596 -1.06939 D74 -1.03238 0.00004 0.00000 0.02294 0.02292 -1.00946 D75 1.07484 -0.00002 0.00000 0.01722 0.01721 1.09205 D76 -3.13889 0.00004 0.00000 0.02273 0.02273 -3.11616 D77 0.96938 0.00010 0.00000 0.08527 0.08528 1.05466 D78 3.07839 0.00010 0.00000 0.08567 0.08568 -3.11912 D79 -1.09343 0.00012 0.00000 0.08499 0.08500 -1.00843 D80 3.09752 0.00025 0.00000 0.09729 0.09728 -3.08838 D81 -1.07666 0.00024 0.00000 0.09769 0.09768 -0.97898 D82 1.03471 0.00027 0.00000 0.09701 0.09701 1.13172 D83 -1.13777 0.00014 0.00000 0.09250 0.09250 -1.04527 D84 0.97123 0.00013 0.00000 0.09290 0.09290 1.06414 D85 3.08260 0.00016 0.00000 0.09222 0.09223 -3.10836 D86 -0.94259 -0.00009 0.00000 -0.07298 -0.07295 -1.01555 D87 1.12156 -0.00004 0.00000 -0.06997 -0.06996 1.05160 D88 -3.05153 -0.00004 0.00000 -0.07268 -0.07266 -3.12419 D89 -3.10675 -0.00021 0.00000 -0.07825 -0.07826 3.09817 D90 -1.04260 -0.00016 0.00000 -0.07525 -0.07527 -1.11787 D91 1.06750 -0.00017 0.00000 -0.07796 -0.07797 0.98953 D92 1.13451 -0.00019 0.00000 -0.07865 -0.07865 1.05586 D93 -3.08453 -0.00014 0.00000 -0.07564 -0.07565 3.12301 D94 -0.97443 -0.00015 0.00000 -0.07835 -0.07835 -1.05278 Item Value Threshold Converged? Maximum Force 0.001146 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.620569 0.001800 NO RMS Displacement 0.150953 0.001200 NO Predicted change in Energy=-6.510160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224330 -0.115021 -0.260822 2 6 0 0.668826 -0.106805 1.206496 3 6 0 2.191698 -0.134477 1.378010 4 1 0 2.479331 -0.126634 2.436338 5 1 0 2.625402 -1.033266 0.921555 6 1 0 2.658081 0.735508 0.898815 7 1 0 0.264669 0.788811 1.701105 8 1 0 0.226645 -0.967008 1.730746 9 6 0 -1.299466 -0.080096 -0.444849 10 1 0 -1.750546 -0.992033 -0.022469 11 1 0 -1.704949 0.763470 0.132175 12 6 0 -1.695687 0.056714 -1.917397 13 6 0 -3.094928 0.092960 -2.259207 14 1 0 -3.301327 0.011009 -3.324082 15 6 0 -4.052023 1.010627 -1.529376 16 1 0 -3.817796 2.049039 -1.806104 17 1 0 -5.089601 0.812150 -1.803975 18 1 0 -3.958445 0.916943 -0.445940 19 1 0 -1.166725 -0.683492 -2.532687 20 1 0 0.647041 0.744990 -0.795266 21 1 0 0.625989 -1.014614 -0.753934 22 1 0 -1.180700 1.134156 -2.329208 23 8 0 -0.195784 2.122665 -2.738241 24 6 0 -0.528733 3.468917 -2.763375 25 6 0 -1.184918 3.954798 -1.442197 26 1 0 -1.431731 5.025545 -1.464429 27 1 0 -2.112750 3.401076 -1.250219 28 1 0 -0.513365 3.780824 -0.591928 29 6 0 0.770626 4.285704 -2.984393 30 1 0 1.231026 4.003674 -3.939728 31 1 0 0.597184 5.371573 -2.994696 32 1 0 1.492018 4.059886 -2.188200 33 6 0 -1.506244 3.774023 -3.929811 34 1 0 -1.050808 3.481663 -4.884321 35 1 0 -2.429556 3.191996 -3.807051 36 1 0 -1.782242 4.836421 -3.995851 37 35 0 -4.137742 -1.987291 -1.789092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533189 0.000000 3 C 2.560603 1.532750 0.000000 4 H 3.515656 2.188797 1.096746 0.000000 5 H 2.829548 2.183509 1.097393 1.771408 0.000000 6 H 2.826889 2.182038 1.097276 1.771783 1.769222 7 H 2.160485 1.100049 2.161086 2.506658 3.082324 8 H 2.166157 1.100142 2.163092 2.505730 2.532432 9 C 1.535265 2.569402 3.938782 4.752127 4.263822 10 H 2.173959 2.854356 4.270601 4.968552 4.476807 11 H 2.155993 2.747062 4.188349 4.858976 4.754295 12 C 2.541692 3.921272 5.099807 6.034849 5.283892 13 C 3.879983 5.120239 6.421019 7.291689 6.641370 14 H 4.672226 6.025126 7.232162 8.161948 7.364921 15 C 4.600380 5.569566 6.981991 7.725207 7.400848 16 H 4.838370 5.818350 7.142853 7.898460 7.645621 17 H 5.610599 6.562538 8.002403 8.726414 8.387809 18 H 4.312171 5.018988 6.500503 7.130326 7.001457 19 H 2.723887 4.205153 5.184011 6.188297 5.141435 20 H 1.097239 2.175564 2.807589 3.815793 3.166004 21 H 1.101707 2.160842 2.787700 3.794894 2.608690 22 H 2.795133 4.178748 5.169716 6.139694 5.454501 23 O 3.364719 4.612921 5.266715 6.244346 5.595811 24 C 4.435593 5.475383 6.126685 7.000961 6.617925 25 C 4.465988 5.191200 6.006436 6.717726 6.707208 26 H 5.533229 6.155257 6.916251 7.553631 7.672186 27 H 4.336333 5.106647 6.159221 6.864594 6.843250 28 H 3.978873 4.443598 5.150495 5.778828 5.942891 29 C 5.204100 6.071907 6.370872 7.195327 6.854785 30 H 5.613504 6.610274 6.806285 7.698826 7.137725 31 H 6.141319 6.904185 7.209689 7.954174 7.776417 32 H 4.769871 5.437180 5.549783 6.315702 6.074153 33 C 5.619700 6.795102 7.558050 8.463321 7.982248 34 H 5.994901 7.275458 7.925093 8.892341 8.222366 35 H 5.527676 6.754089 7.701056 8.607577 8.109572 36 H 6.518707 7.583379 8.329490 9.174201 8.835238 37 Br 4.986850 5.967652 7.316096 8.068578 7.348325 6 7 8 9 10 6 H 0.000000 7 H 2.524862 0.000000 8 H 3.082620 1.756481 0.000000 9 C 4.258265 2.794036 2.801579 0.000000 10 H 4.823811 3.194245 2.642665 1.101593 0.000000 11 H 4.429960 2.518249 3.046480 1.099535 1.762891 12 C 5.229446 4.180014 4.248802 1.531047 2.166479 13 C 6.594170 5.239768 5.298689 2.558423 2.826228 14 H 7.339775 6.210781 6.241346 3.507952 3.783076 15 C 7.141238 5.396205 5.731181 3.153164 3.402676 16 H 7.139953 5.527676 6.161441 3.567663 4.086929 17 H 8.205944 6.399558 6.627378 4.124130 4.192628 18 H 6.754235 4.739295 5.079589 2.839764 2.949294 19 H 5.330845 4.705482 4.494299 2.177332 2.595619 20 H 2.629502 2.525865 3.080326 2.143000 3.059883 21 H 3.150222 3.067590 2.517018 2.162460 2.486659 22 H 5.031430 4.295553 4.783172 2.244843 3.188487 23 O 4.826689 4.658216 5.449438 3.365994 4.415206 24 C 5.571261 5.267261 6.359651 4.308722 5.376381 25 C 5.532884 4.690962 6.023642 4.157907 5.177518 26 H 6.380901 5.554124 6.990712 5.208128 6.196138 27 H 5.872344 4.602865 5.782654 3.664506 4.575802 28 H 4.642664 3.849088 5.337072 3.942878 4.963372 29 C 5.589784 5.868402 7.079509 5.458459 6.556204 30 H 6.010731 6.564159 7.607282 5.940938 7.013685 31 H 6.395297 6.569842 7.914842 6.310285 7.405501 32 H 4.684107 5.228099 6.498383 5.288772 6.381732 33 C 7.063272 6.614744 7.584339 5.200188 6.167844 34 H 7.398776 7.235313 8.073517 5.697092 6.643883 35 H 7.352792 6.585889 7.417542 4.825774 5.682448 36 H 7.777641 7.282053 8.396984 6.083981 7.054052 37 Br 7.798826 6.266533 5.698957 3.674261 3.132124 11 12 13 14 15 11 H 0.000000 12 C 2.168026 0.000000 13 C 2.846109 1.440840 0.000000 14 H 3.880765 2.135165 1.087785 0.000000 15 C 2.886277 2.571542 1.513538 2.187179 0.000000 16 H 3.142250 2.912918 2.134031 2.593177 1.099882 17 H 3.899605 3.478822 2.168685 2.480015 1.091498 18 H 2.331527 2.832887 2.170840 3.088077 1.091497 19 H 3.079752 1.098311 2.096577 2.380160 3.493081 20 H 2.528308 2.687244 4.070700 4.745866 4.763473 21 H 3.062686 2.809194 4.163867 4.804308 5.156230 22 H 2.543747 1.263203 2.180197 2.597748 2.983201 23 O 3.516287 2.681725 3.571304 3.800881 4.191487 24 C 4.133659 3.704132 4.270437 4.467527 4.469845 25 C 3.596338 3.960020 4.385138 4.855322 4.110478 26 H 4.559503 4.996412 5.265766 5.665621 4.794758 27 H 3.005708 3.435670 3.595325 4.148033 3.090785 28 H 3.323946 4.125985 4.800482 5.426684 4.590740 29 C 5.314847 5.010543 5.748696 5.913476 6.008422 30 H 5.974886 5.313565 6.068914 6.071459 6.532896 31 H 6.025923 5.887747 6.483548 6.636454 6.540652 32 H 5.145007 5.124470 6.064785 6.376503 6.361479 33 C 5.059906 4.231323 4.343393 4.213016 4.458636 34 H 5.742969 4.576984 4.748995 4.420929 5.135071 35 H 4.684047 3.733544 3.527403 3.333455 3.546629 36 H 5.799612 5.212779 5.219148 5.103283 5.086463 37 Br 4.144447 3.187169 2.374008 2.654994 3.010368 16 17 18 19 20 16 H 0.000000 17 H 1.774088 0.000000 18 H 1.775237 1.770524 0.000000 19 H 3.875930 4.261094 3.835310 0.000000 20 H 4.759948 5.825038 4.621915 2.889453 0.000000 21 H 5.499114 6.091603 4.984256 2.547043 1.760215 22 H 2.839881 3.957154 3.362997 1.829056 2.417657 23 O 3.740758 5.151674 4.567935 2.976491 2.526558 24 C 3.708147 5.364735 4.862715 4.207465 3.560292 25 C 3.270534 5.025303 4.232439 4.764791 3.751995 26 H 3.830095 5.589991 4.929727 5.814164 4.805437 27 H 2.245928 3.983820 3.197557 4.384448 3.857230 28 H 3.923336 5.587846 4.482377 4.911573 3.256406 29 C 5.238764 6.913843 6.336908 5.352596 4.164638 30 H 5.819240 7.395782 6.976035 5.449633 4.565929 31 H 5.651905 7.385504 6.862480 6.323658 5.123012 32 H 5.690662 7.349363 6.528485 5.448599 3.693615 33 C 3.581756 5.111978 5.129674 4.683661 4.861796 34 H 4.379960 5.738177 5.893331 4.784573 5.205040 35 H 2.690233 4.092899 4.337100 4.270616 4.952185 36 H 4.087539 5.651345 5.718394 5.743619 5.734542 37 Br 4.049027 2.956878 3.204806 3.328628 5.598857 21 22 23 24 25 21 H 0.000000 22 H 3.219134 0.000000 23 O 3.802013 1.454138 0.000000 24 C 5.047107 2.462656 1.387041 0.000000 25 C 5.333680 2.956827 2.452515 1.553117 0.000000 26 H 6.420478 3.994217 3.402481 2.219404 1.099049 27 H 5.219704 2.678033 2.742864 2.191656 1.097422 28 H 4.931591 3.235480 2.730753 2.193788 1.097364 29 C 5.752324 3.764199 2.381864 1.550588 2.512373 30 H 5.974827 4.079746 2.649066 2.183237 3.475175 31 H 6.767956 4.643216 3.354098 2.222903 2.755611 32 H 5.343938 3.965250 2.627556 2.182546 2.780927 33 C 6.128920 3.104322 2.421597 1.552157 2.514787 34 H 6.331528 3.472213 2.680223 2.184293 3.477076 35 H 6.029382 2.824601 2.697325 2.186109 2.779123 36 H 7.109445 4.104427 3.385691 2.227184 2.766804 37 Br 4.970995 4.333504 5.773358 6.613954 6.644391 26 27 28 29 30 26 H 0.000000 27 H 1.774421 0.000000 28 H 1.775946 1.770759 0.000000 29 C 2.776334 3.479049 2.761780 0.000000 30 H 3.776454 4.333293 3.781578 1.097349 0.000000 31 H 2.564751 3.777539 3.088219 1.099682 1.779324 32 H 3.163013 3.782618 2.578279 1.097873 1.771758 33 C 2.765857 2.772572 3.482431 2.517890 2.746905 34 H 3.771516 3.786939 4.336240 2.752059 2.524187 35 H 3.137743 2.584854 3.788868 3.480535 3.751838 36 H 2.562561 3.115758 3.782992 2.800619 3.126724 37 Br 7.523813 5.781477 6.916680 8.054271 8.327099 31 32 33 34 35 31 H 0.000000 32 H 1.780923 0.000000 33 C 2.801966 3.479153 0.000000 34 H 3.139797 3.750917 1.097262 0.000000 35 H 3.817280 4.330433 1.098330 1.773517 0.000000 36 H 2.636354 3.819867 1.099648 1.777567 1.777300 37 Br 8.833226 8.271750 6.685821 7.001361 5.815074 36 37 36 H 0.000000 37 Br 7.548591 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593719 2.309542 -0.330520 2 6 0 -0.813756 3.553857 0.537774 3 6 0 -1.774423 4.569061 -0.091354 4 1 0 -1.913141 5.446470 0.551891 5 1 0 -1.398738 4.922211 -1.060073 6 1 0 -2.761674 4.122524 -0.264426 7 1 0 -1.204295 3.245078 1.518714 8 1 0 0.152653 4.040420 0.736825 9 6 0 0.361410 1.282070 0.293234 10 1 0 1.367589 1.718275 0.397336 11 1 0 0.015409 1.051719 1.311172 12 6 0 0.439871 -0.003522 -0.534535 13 6 0 1.304896 -1.065410 -0.087157 14 1 0 1.446609 -1.866257 -0.809539 15 6 0 1.269329 -1.547702 1.347043 16 1 0 0.315807 -2.069476 1.515230 17 1 0 2.080478 -2.247015 1.557676 18 1 0 1.335054 -0.720283 2.055861 19 1 0 0.625267 0.226009 -1.592473 20 1 0 -1.547842 1.804855 -0.527680 21 1 0 -0.198464 2.619682 -1.311002 22 1 0 -0.732762 -0.470553 -0.584502 23 8 0 -2.143482 -0.621601 -0.903206 24 6 0 -2.948525 -1.443953 -0.128916 25 6 0 -2.822216 -1.156219 1.392079 26 1 0 -3.474331 -1.801307 1.997485 27 1 0 -1.789274 -1.315726 1.726629 28 1 0 -3.083504 -0.112864 1.609672 29 6 0 -4.423960 -1.207109 -0.542823 30 1 0 -4.558661 -1.454849 -1.603320 31 1 0 -5.134643 -1.808288 0.042680 32 1 0 -4.681146 -0.147630 -0.413656 33 6 0 -2.603852 -2.938212 -0.368879 34 1 0 -2.727452 -3.183595 -1.431186 35 1 0 -1.555949 -3.128890 -0.100791 36 1 0 -3.232907 -3.626038 0.214568 37 35 0 3.583813 -0.411031 -0.206489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5100787 0.2610868 0.1869179 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.9084797432 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999944 -0.008616 -0.004370 -0.004330 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= 21258732. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 940. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1861 949. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2657 2521. Error on total polarization charges = 0.01034 SCF Done: E(RB3LYP) = -3080.64290935 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0068 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 -0.000177364 -0.000385618 0.000017217 2 6 0.000048375 0.000143595 0.000066134 3 6 0.000038388 -0.000050076 0.000009387 4 1 -0.000021374 -0.000012455 -0.000032622 5 1 -0.000014401 -0.000031973 0.000006560 6 1 -0.000021589 -0.000067015 -0.000028769 7 1 0.000022737 -0.000063634 -0.000013483 8 1 -0.000069074 -0.000004909 -0.000138210 9 6 0.000649925 0.000810264 -0.000511553 10 1 -0.000515754 0.000034105 -0.000212424 11 1 0.000159535 -0.000160994 0.000130235 12 6 -0.000410032 -0.000881451 -0.000005411 13 6 -0.002758207 0.002926358 0.002112013 14 1 -0.000338783 -0.000489823 0.000003222 15 6 0.001693485 -0.000845217 -0.002145360 16 1 0.000393645 0.000313031 0.000425888 17 1 0.000063903 0.000079796 -0.000785641 18 1 0.000165903 0.000347957 0.000875819 19 1 0.000130268 0.000251754 -0.000094814 20 1 -0.000104903 0.000557298 -0.000021586 21 1 0.000037286 0.000171289 0.000047203 22 1 0.000059045 0.000046230 0.000261418 23 8 -0.000269718 0.000385295 0.001024159 24 6 -0.000197306 -0.000321550 -0.000050942 25 6 -0.000031829 -0.000716804 0.000263013 26 1 0.000029633 0.000104488 -0.000012613 27 1 0.000315731 0.000277851 -0.000084273 28 1 0.000825365 -0.000786397 -0.000087603 29 6 0.000145417 0.000274394 -0.000066136 30 1 0.000056644 -0.000140505 0.000033785 31 1 0.000027867 -0.000013652 -0.000181686 32 1 -0.000541273 0.000136486 -0.000039752 33 6 -0.000397246 0.000069655 -0.000055861 34 1 -0.000116961 -0.000630814 -0.000034480 35 1 0.000202884 0.000412781 -0.000233480 36 1 0.000015705 0.000063769 -0.000007204 37 35 0.000904072 -0.001803509 -0.000432151 ------------------------------------------------------------------- Cartesian Forces: Max 0.002926358 RMS 0.000627185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002975318 RMS 0.000499751 Search for a saddle point. Step number 27 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 18 20 22 23 24 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 --- -0.03136 -0.00255 0.00191 0.00244 0.00263 Eigenvalues --- 0.00269 0.00333 0.00585 0.00780 0.00904 Eigenvalues --- 0.01267 0.02076 0.02241 0.02720 0.03095 Eigenvalues --- 0.03283 0.03307 0.03571 0.03781 0.03986 Eigenvalues --- 0.03995 0.04048 0.04174 0.04351 0.04556 Eigenvalues --- 0.04575 0.04582 0.04634 0.04716 0.04722 Eigenvalues --- 0.04803 0.04869 0.04900 0.05358 0.06035 Eigenvalues --- 0.06259 0.06435 0.06668 0.06818 0.07151 Eigenvalues --- 0.07400 0.07524 0.07760 0.08341 0.09788 Eigenvalues --- 0.09943 0.10986 0.11402 0.11729 0.11969 Eigenvalues --- 0.12187 0.12360 0.12488 0.12522 0.12713 Eigenvalues --- 0.13316 0.13554 0.13645 0.14124 0.14382 Eigenvalues --- 0.14586 0.15801 0.16078 0.16173 0.17192 Eigenvalues --- 0.17384 0.18028 0.18554 0.20191 0.20754 Eigenvalues --- 0.22721 0.24322 0.24427 0.25674 0.27859 Eigenvalues --- 0.28448 0.29482 0.31247 0.31940 0.32275 Eigenvalues --- 0.32422 0.32657 0.32719 0.32742 0.32853 Eigenvalues --- 0.32957 0.33064 0.33166 0.33263 0.33285 Eigenvalues --- 0.33340 0.33427 0.33486 0.33525 0.33720 Eigenvalues --- 0.33813 0.33931 0.34034 0.34151 0.34283 Eigenvalues --- 0.34479 0.38762 0.44832 0.79744 1.66108 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 -0.69004 0.40807 0.38673 -0.13403 -0.12432 D61 D44 R14 A44 D32 1 -0.10963 -0.10556 -0.10413 -0.10361 -0.09124 RFO step: Lambda0=4.798070362D-07 Lambda=-2.55398781D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16863482 RMS(Int)= 0.01113535 Iteration 2 RMS(Cart)= 0.02825945 RMS(Int)= 0.00035897 Iteration 3 RMS(Cart)= 0.00052801 RMS(Int)= 0.00025915 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00025915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89731 -0.00009 0.00000 0.00137 0.00137 2.89868 R2 2.90123 -0.00028 0.00000 0.00020 0.00020 2.90143 R3 2.07348 0.00041 0.00000 0.00077 0.00077 2.07425 R4 2.08192 -0.00016 0.00000 -0.00055 -0.00055 2.08138 R5 2.89648 -0.00001 0.00000 -0.00120 -0.00120 2.89528 R6 2.07879 -0.00005 0.00000 0.00022 0.00022 2.07901 R7 2.07897 -0.00003 0.00000 0.00008 0.00008 2.07904 R8 2.07255 -0.00002 0.00000 0.00008 0.00008 2.07263 R9 2.07377 -0.00000 0.00000 -0.00018 -0.00018 2.07359 R10 2.07355 -0.00005 0.00000 -0.00006 -0.00006 2.07349 R11 2.08171 0.00010 0.00000 0.00168 0.00168 2.08339 R12 2.07782 -0.00011 0.00000 0.00029 0.00029 2.07811 R13 2.89326 -0.00067 0.00000 -0.00679 -0.00679 2.88647 R14 2.72279 -0.00014 0.00000 -0.00702 -0.00702 2.71577 R15 2.07551 -0.00005 0.00000 -0.00041 -0.00041 2.07510 R16 2.38711 -0.00093 0.00000 0.02910 0.02910 2.41621 R17 2.05562 0.00010 0.00000 -0.00017 -0.00017 2.05544 R18 2.86017 -0.00298 0.00000 -0.01696 -0.01735 2.84283 R19 4.48623 0.00039 0.00000 0.02203 0.02248 4.50871 R20 2.07848 0.00027 0.00000 -0.00114 -0.00114 2.07734 R21 2.06263 0.00013 0.00000 0.00174 0.00174 2.06437 R22 2.06263 0.00057 0.00000 0.00644 0.00698 2.06961 R23 6.05621 0.00091 0.00000 -0.08547 -0.08582 5.97039 R24 2.74792 -0.00069 0.00000 -0.05521 -0.05521 2.69271 R25 2.62113 -0.00133 0.00000 0.00386 0.00386 2.62499 R26 2.93496 -0.00078 0.00000 -0.00234 -0.00234 2.93263 R27 2.93019 -0.00009 0.00000 -0.00171 -0.00171 2.92848 R28 2.93315 0.00042 0.00000 -0.00330 -0.00330 2.92985 R29 2.07690 0.00010 0.00000 0.00046 0.00046 2.07736 R30 2.07383 -0.00042 0.00000 0.00312 0.00312 2.07695 R31 2.07372 0.00055 0.00000 0.00346 0.00346 2.07718 R32 2.07369 0.00003 0.00000 0.00055 0.00055 2.07424 R33 2.07810 -0.00001 0.00000 -0.00057 -0.00057 2.07753 R34 2.07468 -0.00041 0.00000 -0.00173 -0.00173 2.07295 R35 2.07353 0.00016 0.00000 -0.00071 -0.00071 2.07281 R36 2.07554 -0.00042 0.00000 -0.00200 -0.00200 2.07354 R37 2.07803 0.00005 0.00000 -0.00043 -0.00043 2.07760 A1 1.98487 -0.00004 0.00000 -0.01549 -0.01547 1.96941 A2 1.92865 0.00008 0.00000 0.00746 0.00744 1.93608 A3 1.90396 -0.00008 0.00000 0.00478 0.00479 1.90876 A4 1.88195 -0.00012 0.00000 0.00057 0.00059 1.88254 A5 1.90369 0.00010 0.00000 0.00752 0.00753 1.91122 A6 1.85619 0.00008 0.00000 -0.00419 -0.00421 1.85198 A7 1.97691 0.00003 0.00000 0.00814 0.00813 1.98504 A8 1.90515 0.00001 0.00000 -0.00381 -0.00380 1.90134 A9 1.91276 -0.00011 0.00000 -0.00145 -0.00147 1.91130 A10 1.90648 0.00005 0.00000 -0.00219 -0.00218 1.90431 A11 1.90911 0.00002 0.00000 0.00061 0.00060 1.90971 A12 1.84904 0.00001 0.00000 -0.00200 -0.00200 1.84703 A13 1.94811 -0.00003 0.00000 -0.00177 -0.00177 1.94634 A14 1.94004 -0.00001 0.00000 0.00181 0.00181 1.94185 A15 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93811 A16 1.87925 0.00001 0.00000 0.00010 0.00010 1.87935 A17 1.87997 0.00003 0.00000 -0.00051 -0.00051 1.87947 A18 1.87522 0.00001 0.00000 0.00038 0.00038 1.87559 A19 1.91945 0.00049 0.00000 0.00137 0.00130 1.92075 A20 1.89713 -0.00035 0.00000 -0.00664 -0.00663 1.89050 A21 1.95431 0.00014 0.00000 0.01904 0.01899 1.97329 A22 1.85760 -0.00004 0.00000 -0.00946 -0.00949 1.84811 A23 1.91429 -0.00057 0.00000 -0.00176 -0.00185 1.91244 A24 1.91851 0.00032 0.00000 -0.00408 -0.00405 1.91445 A25 2.07343 -0.00001 0.00000 0.01103 0.01091 2.08433 A26 1.93259 0.00031 0.00000 0.00738 0.00770 1.94029 A27 1.85903 -0.00052 0.00000 0.01717 0.01730 1.87634 A28 1.93025 -0.00022 0.00000 0.00914 0.00831 1.93856 A29 1.87247 0.00070 0.00000 -0.03473 -0.03473 1.83774 A30 1.76793 -0.00030 0.00000 -0.01637 -0.01646 1.75147 A31 1.99830 0.00000 0.00000 -0.00977 -0.00990 1.98840 A32 2.11176 0.00065 0.00000 0.00750 0.00704 2.11879 A33 1.93645 -0.00171 0.00000 -0.00805 -0.00756 1.92889 A34 1.97985 -0.00047 0.00000 0.00470 0.00529 1.98514 A35 1.61530 -0.00002 0.00000 -0.00427 -0.00449 1.61082 A36 1.72948 0.00138 0.00000 0.00806 0.00774 1.73722 A37 1.89277 0.00044 0.00000 0.00952 0.01014 1.90291 A38 1.94933 -0.00064 0.00000 -0.00679 -0.00719 1.94213 A39 1.95238 -0.00032 0.00000 0.00035 -0.00007 1.95231 A40 1.88685 0.00008 0.00000 0.00337 0.00334 1.89019 A41 1.88864 -0.00013 0.00000 -0.01193 -0.01203 1.87660 A42 1.89190 0.00060 0.00000 0.00528 0.00568 1.89758 A43 1.22066 0.00034 0.00000 0.05178 0.05145 1.27211 A44 2.09707 -0.00009 0.00000 -0.01371 -0.01371 2.08336 A45 1.97104 -0.00098 0.00000 -0.02830 -0.02831 1.94273 A46 1.88883 0.00043 0.00000 0.00127 0.00121 1.89005 A47 1.93433 0.00011 0.00000 0.01019 0.01029 1.94462 A48 1.88652 -0.00020 0.00000 0.00490 0.00482 1.89133 A49 1.88777 0.00109 0.00000 0.01553 0.01557 1.90334 A50 1.89344 -0.00047 0.00000 -0.00309 -0.00317 1.89027 A51 1.96325 0.00024 0.00000 0.01086 0.01089 1.97414 A52 1.92641 0.00022 0.00000 -0.00331 -0.00338 1.92303 A53 1.92940 -0.00137 0.00000 -0.02020 -0.02023 1.90917 A54 1.88099 -0.00004 0.00000 0.00282 0.00281 1.88380 A55 1.88342 0.00062 0.00000 0.00865 0.00871 1.89214 A56 1.87744 0.00039 0.00000 0.00160 0.00147 1.87891 A57 1.91802 -0.00000 0.00000 0.00288 0.00288 1.92090 A58 1.97068 0.00014 0.00000 -0.00267 -0.00267 1.96801 A59 1.91655 -0.00038 0.00000 -0.00132 -0.00132 1.91523 A60 1.88788 -0.00002 0.00000 -0.00087 -0.00087 1.88702 A61 1.87844 0.00019 0.00000 0.00262 0.00261 1.88105 A62 1.88971 0.00008 0.00000 -0.00043 -0.00043 1.88928 A63 1.91766 -0.00019 0.00000 -0.00192 -0.00192 1.91574 A64 1.91905 0.00038 0.00000 0.00679 0.00679 1.92585 A65 1.97480 0.00001 0.00000 -0.00340 -0.00340 1.97140 A66 1.88069 -0.00026 0.00000 -0.00153 -0.00153 1.87917 A67 1.88531 0.00022 0.00000 0.00026 0.00025 1.88556 A68 1.88356 -0.00018 0.00000 -0.00023 -0.00023 1.88333 A69 0.74416 -0.00072 0.00000 0.01062 0.01031 0.75447 A70 2.89014 0.00070 0.00000 0.11648 0.11663 3.00677 A71 2.93489 -0.00221 0.00000 -0.04788 -0.04790 2.88699 D1 -3.13634 -0.00004 0.00000 0.00975 0.00976 -3.12659 D2 -1.00814 0.00004 0.00000 0.00971 0.00971 -0.99843 D3 1.00969 -0.00000 0.00000 0.00437 0.00438 1.01407 D4 -1.01707 -0.00017 0.00000 0.00510 0.00508 -1.01199 D5 1.11113 -0.00008 0.00000 0.00505 0.00503 1.11616 D6 3.12896 -0.00013 0.00000 -0.00028 -0.00029 3.12867 D7 1.01767 -0.00008 0.00000 0.00713 0.00714 1.02481 D8 -3.13731 0.00001 0.00000 0.00709 0.00709 -3.13022 D9 -1.11948 -0.00004 0.00000 0.00175 0.00176 -1.11772 D10 -1.11173 0.00001 0.00000 -0.03658 -0.03655 -1.14828 D11 0.91555 0.00004 0.00000 -0.05097 -0.05095 0.86460 D12 3.03843 0.00029 0.00000 -0.04833 -0.04833 2.99009 D13 3.02637 0.00003 0.00000 -0.03622 -0.03621 2.99016 D14 -1.22954 0.00005 0.00000 -0.05061 -0.05061 -1.28015 D15 0.89334 0.00031 0.00000 -0.04796 -0.04799 0.84535 D16 1.01759 -0.00005 0.00000 -0.03547 -0.03547 0.98212 D17 3.04487 -0.00003 0.00000 -0.04987 -0.04986 2.99500 D18 -1.11544 0.00023 0.00000 -0.04722 -0.04725 -1.16269 D19 3.14034 0.00005 0.00000 -0.01449 -0.01449 3.12585 D20 -1.04438 0.00003 0.00000 -0.01433 -0.01433 -1.05871 D21 1.04227 0.00004 0.00000 -0.01265 -0.01265 1.02962 D22 1.01288 -0.00001 0.00000 -0.01355 -0.01355 0.99933 D23 3.11134 -0.00003 0.00000 -0.01338 -0.01338 3.09796 D24 -1.08519 -0.00002 0.00000 -0.01171 -0.01171 -1.09689 D25 -1.00367 -0.00006 0.00000 -0.01028 -0.01027 -1.01394 D26 1.09479 -0.00007 0.00000 -0.01011 -0.01011 1.08468 D27 -3.10174 -0.00007 0.00000 -0.00844 -0.00843 -3.11017 D28 3.13266 0.00004 0.00000 0.24662 0.24656 -2.90396 D29 0.87096 0.00006 0.00000 0.21508 0.21522 1.08618 D30 -1.03681 0.00053 0.00000 0.22209 0.22202 -0.81480 D31 0.99670 -0.00028 0.00000 0.23317 0.23311 1.22981 D32 -1.26501 -0.00026 0.00000 0.20163 0.20177 -1.06324 D33 3.11040 0.00021 0.00000 0.20864 0.20857 -2.96422 D34 -1.03997 -0.00009 0.00000 0.24805 0.24799 -0.79198 D35 2.98151 -0.00007 0.00000 0.21652 0.21664 -3.08503 D36 1.07373 0.00040 0.00000 0.22353 0.22344 1.29718 D37 -2.95889 0.00015 0.00000 -0.02727 -0.02740 -2.98629 D38 0.85310 0.00007 0.00000 -0.03229 -0.03263 0.82047 D39 -1.15931 -0.00083 0.00000 -0.04179 -0.04176 -1.20107 D40 -0.69612 0.00037 0.00000 0.00343 0.00364 -0.69249 D41 3.11587 0.00029 0.00000 -0.00160 -0.00159 3.11427 D42 1.10346 -0.00061 0.00000 -0.01109 -0.01072 1.09274 D43 1.21741 0.00028 0.00000 -0.02912 -0.02914 1.18826 D44 -1.25379 0.00020 0.00000 -0.03414 -0.03438 -1.28817 D45 3.01699 -0.00070 0.00000 -0.04363 -0.04350 2.97348 D46 -1.61130 0.00041 0.00000 -0.03015 -0.03090 -1.64220 D47 0.68880 0.00127 0.00000 -0.01552 -0.01623 0.67257 D48 2.70975 0.00043 0.00000 -0.04411 -0.04265 2.66710 D49 1.21097 0.00007 0.00000 -0.09462 -0.09453 1.11645 D50 -2.99473 0.00006 0.00000 -0.08845 -0.08828 -3.08301 D51 -0.87056 0.00015 0.00000 -0.08624 -0.08614 -0.95671 D52 -1.26668 -0.00017 0.00000 -0.09450 -0.09443 -1.36111 D53 0.81080 -0.00018 0.00000 -0.08834 -0.08818 0.72262 D54 2.93497 -0.00009 0.00000 -0.08612 -0.08604 2.84892 D55 -2.95625 -0.00067 0.00000 -0.09443 -0.09414 -3.05038 D56 -0.87876 -0.00068 0.00000 -0.08827 -0.08789 -0.96665 D57 1.24540 -0.00060 0.00000 -0.08605 -0.08576 1.15965 D58 1.78115 0.00034 0.00000 0.02133 0.02209 1.80324 D59 -2.45162 -0.00009 0.00000 0.00664 0.00742 -2.44420 D60 -0.45801 -0.00041 0.00000 0.01157 0.01286 -0.44514 D61 -0.82987 0.00067 0.00000 0.03302 0.03424 -0.79563 D62 -2.91384 0.00040 0.00000 0.02876 0.02953 -2.88431 D63 1.32701 0.00006 0.00000 0.02837 0.02906 1.35607 D64 0.70041 -0.00069 0.00000 -0.04445 -0.04396 0.65645 D65 0.87819 0.00155 0.00000 0.04653 0.04645 0.92464 D66 2.96594 0.00098 0.00000 0.03598 0.03603 3.00197 D67 -1.24305 0.00074 0.00000 0.03895 0.03898 -1.20407 D68 3.12640 -0.00035 0.00000 0.00814 0.00819 3.13458 D69 -1.05528 -0.00009 0.00000 0.01675 0.01678 -1.03850 D70 1.01969 -0.00034 0.00000 0.00389 0.00401 1.02370 D71 1.03732 -0.00015 0.00000 0.02072 0.02071 1.05803 D72 3.13882 0.00011 0.00000 0.02933 0.02930 -3.11506 D73 -1.06939 -0.00014 0.00000 0.01647 0.01653 -1.05286 D74 -1.00946 -0.00008 0.00000 0.01341 0.01332 -0.99614 D75 1.09205 0.00018 0.00000 0.02202 0.02191 1.11396 D76 -3.11616 -0.00006 0.00000 0.00916 0.00914 -3.10702 D77 1.05466 0.00023 0.00000 0.03819 0.03823 1.09289 D78 -3.11912 0.00030 0.00000 0.03733 0.03736 -3.08176 D79 -1.00843 0.00023 0.00000 0.03405 0.03409 -0.97434 D80 -3.08838 -0.00081 0.00000 0.00762 0.00760 -3.08078 D81 -0.97898 -0.00075 0.00000 0.00675 0.00673 -0.97224 D82 1.13172 -0.00082 0.00000 0.00348 0.00346 1.13518 D83 -1.04527 0.00012 0.00000 0.02700 0.02698 -1.01828 D84 1.06414 0.00019 0.00000 0.02613 0.02612 1.09025 D85 -3.10836 0.00012 0.00000 0.02286 0.02285 -3.08551 D86 -1.01555 0.00004 0.00000 0.00617 0.00622 -1.00933 D87 1.05160 -0.00015 0.00000 0.00726 0.00730 1.05890 D88 -3.12419 -0.00011 0.00000 0.00951 0.00955 -3.11464 D89 3.09817 0.00045 0.00000 0.02438 0.02434 3.12251 D90 -1.11787 0.00025 0.00000 0.02547 0.02543 -1.09244 D91 0.98953 0.00029 0.00000 0.02771 0.02767 1.01720 D92 1.05586 0.00034 0.00000 0.01182 0.01182 1.06768 D93 3.12301 0.00015 0.00000 0.01291 0.01291 3.13592 D94 -1.05278 0.00019 0.00000 0.01515 0.01515 -1.03763 Item Value Threshold Converged? Maximum Force 0.002975 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.613118 0.001800 NO RMS Displacement 0.189499 0.001200 NO Predicted change in Energy=-1.212675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219300 -0.073508 -0.263807 2 6 0 0.586820 -0.133072 1.224237 3 6 0 2.082239 0.056792 1.498184 4 1 0 2.301833 0.023640 2.572252 5 1 0 2.678313 -0.725688 1.011891 6 1 0 2.433236 1.023533 1.115877 7 1 0 0.020800 0.641273 1.763105 8 1 0 0.256825 -1.094118 1.646011 9 6 0 -1.285932 -0.245088 -0.513218 10 1 0 -1.603859 -1.260088 -0.223109 11 1 0 -1.827228 0.441984 0.153302 12 6 0 -1.686477 0.021894 -1.962840 13 6 0 -3.075134 0.191336 -2.291845 14 1 0 -3.274490 0.223831 -3.360620 15 6 0 -3.968508 1.090411 -1.481508 16 1 0 -3.611202 2.126114 -1.571337 17 1 0 -4.999958 1.051157 -1.839209 18 1 0 -3.954899 0.827967 -0.418314 19 1 0 -1.203023 -0.689648 -2.645329 20 1 0 0.526888 0.883034 -0.705673 21 1 0 0.773624 -0.854055 -0.808407 22 1 0 -1.119046 1.109060 -2.324663 23 8 0 -0.176597 2.065173 -2.802200 24 6 0 -0.509550 3.413726 -2.791956 25 6 0 -0.985333 3.866511 -1.385916 26 1 0 -1.250149 4.932551 -1.342599 27 1 0 -1.866661 3.286113 -1.078738 28 1 0 -0.188917 3.676550 -0.652521 29 6 0 0.753822 4.229483 -3.166059 30 1 0 1.078526 3.975315 -4.183300 31 1 0 0.587573 5.315311 -3.121529 32 1 0 1.572851 3.979005 -2.480664 33 6 0 -1.618483 3.730990 -3.827997 34 1 0 -1.286135 3.433137 -4.829989 35 1 0 -2.529467 3.164552 -3.597211 36 1 0 -1.882721 4.797698 -3.860124 37 35 0 -4.252081 -1.868468 -2.037785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533915 0.000000 3 C 2.567514 1.532114 0.000000 4 H 3.519888 2.187001 1.096787 0.000000 5 H 2.845960 2.184177 1.097297 1.771427 0.000000 6 H 2.829936 2.181452 1.097245 1.771463 1.769364 7 H 2.158399 1.100167 2.159012 2.497860 3.081441 8 H 2.165747 1.100182 2.163003 2.507860 2.530109 9 C 1.535373 2.557049 3.934647 4.739663 4.274596 10 H 2.175670 2.857280 4.276019 4.971563 4.488631 11 H 2.151276 2.702817 4.152229 4.803694 4.732920 12 C 2.554956 3.917825 5.116944 6.039344 5.334725 13 C 3.877676 5.087040 6.401633 7.252540 6.697593 14 H 4.678165 6.004832 7.233976 8.144595 7.446898 15 C 4.513894 5.437737 6.823377 7.542424 7.327720 16 H 4.606595 5.526531 6.791120 7.520220 7.373183 17 H 5.566634 6.480678 7.892051 8.592610 8.381038 18 H 4.273226 4.924305 6.380807 6.981198 6.961237 19 H 2.841527 4.299635 5.340301 6.325816 5.333041 20 H 1.097646 2.181884 2.821130 3.825412 3.188517 21 H 1.101416 2.164799 2.804011 3.812431 2.637765 22 H 2.727043 4.128870 5.096043 6.071271 5.377623 23 O 3.342773 4.650514 5.256352 6.260607 5.521476 24 C 4.368473 5.469151 6.032551 6.940553 6.462698 25 C 4.270131 5.028045 5.678203 6.421855 6.345083 26 H 5.327636 5.968555 6.553464 7.213879 7.279568 27 H 4.037623 4.797300 5.715142 6.430381 6.412649 28 H 3.792186 4.317084 4.783966 5.472362 5.510987 29 C 5.217712 6.191485 6.397750 7.281049 6.761113 30 H 5.700321 6.808970 6.974347 7.921470 7.186706 31 H 6.110775 6.969259 7.157360 7.959875 7.612491 32 H 4.813462 5.622075 5.610210 6.458195 5.962727 33 C 5.527667 6.731970 7.454078 8.371172 7.858050 34 H 5.950875 7.271827 7.924103 8.904569 8.193914 35 H 5.399290 6.620569 7.542483 8.442101 7.968611 36 H 6.409418 7.500791 8.179765 9.037565 8.662987 37 Br 5.134406 6.088296 7.505551 8.233243 7.657468 6 7 8 9 10 6 H 0.000000 7 H 2.526831 0.000000 8 H 3.082573 1.755279 0.000000 9 C 4.253888 2.770349 2.786257 0.000000 10 H 4.827623 3.193703 2.642594 1.102482 0.000000 11 H 4.406393 2.458940 2.988489 1.099691 1.757449 12 C 5.239639 4.145008 4.248025 1.527454 2.162629 13 C 6.530487 5.121510 5.316113 2.560316 2.924200 14 H 7.297717 6.106206 6.266860 3.504560 3.851882 15 C 6.908923 5.161765 5.692714 3.149183 3.563703 16 H 6.706119 5.149242 5.973513 3.485555 4.160950 17 H 7.999105 6.192954 6.662037 4.151204 4.414422 18 H 6.572690 4.538681 5.068971 2.878165 3.150471 19 H 5.504910 4.764807 4.550863 2.179542 2.520560 20 H 2.640444 2.531687 3.084231 2.143832 3.060380 21 H 3.159512 3.068457 2.519699 2.167891 2.481908 22 H 4.946043 4.269417 4.744815 2.267796 3.203816 23 O 4.821573 4.786279 5.473167 3.436185 4.443664 24 C 5.444646 5.358764 6.372091 4.379764 5.444357 25 C 5.101775 4.618528 5.945031 4.213931 5.293082 26 H 5.906933 5.447548 6.893730 5.243768 6.302948 27 H 5.331484 4.316684 5.578520 3.623043 4.633477 28 H 4.128125 3.884860 5.314247 4.074567 5.153334 29 C 5.606561 6.140784 7.193314 5.587482 6.659956 30 H 6.215266 6.898866 7.768862 6.072229 7.091385 31 H 6.307253 6.784358 7.994975 6.421164 7.512595 32 H 4.733939 5.617730 6.670678 5.466850 6.529635 33 C 6.941804 6.595000 7.534137 5.187248 6.156809 34 H 7.415742 7.278150 8.050798 5.671318 6.584121 35 H 7.171164 6.450100 7.306920 4.762671 5.640811 36 H 7.591600 7.247066 8.343182 6.081745 7.071239 37 Br 7.937425 6.245244 5.873687 3.709138 3.267453 11 12 13 14 15 11 H 0.000000 12 C 2.162023 0.000000 13 C 2.756599 1.437123 0.000000 14 H 3.806548 2.125171 1.087694 0.000000 15 C 2.770946 2.565360 1.504360 2.182586 0.000000 16 H 2.998873 2.878469 2.133042 2.633171 1.099281 17 H 3.795710 3.471862 2.156182 2.444667 1.092419 18 H 2.236674 2.860253 2.165502 3.079788 1.095191 19 H 3.082623 1.098094 2.099020 2.374249 3.488695 20 H 2.544450 2.687195 3.996117 4.683350 4.566565 21 H 3.060888 2.855188 4.255158 4.905390 5.169316 22 H 2.662109 1.278602 2.160920 2.550054 2.971647 23 O 3.754240 2.675679 3.489018 3.646823 4.131946 24 C 4.386579 3.684714 4.149233 4.259543 4.368004 25 C 3.847774 3.950383 4.323759 4.733795 4.076175 26 H 4.768222 4.968867 5.168246 5.508395 4.708590 27 H 3.099766 3.386625 3.536903 4.070201 3.066120 28 H 3.714274 4.161266 4.812936 5.364311 4.654100 29 C 5.659075 5.010649 5.633098 5.684224 5.915394 30 H 6.303488 5.310859 5.928659 5.805100 6.410531 31 H 6.348630 5.876575 6.352867 6.394988 6.426300 32 H 5.568558 5.152678 5.998821 6.194544 6.328424 33 C 5.168354 4.152208 4.124409 3.906528 4.242792 34 H 5.837206 4.474081 4.489095 4.051203 4.888334 35 H 4.687416 3.641168 3.292681 3.042840 3.293797 36 H 5.923083 5.142617 5.009982 4.806952 4.873633 37 Br 4.002370 3.187696 2.385905 2.661445 3.024041 16 17 18 19 20 16 H 0.000000 17 H 1.776495 0.000000 18 H 1.769965 1.777894 0.000000 19 H 3.857629 4.254051 3.851697 0.000000 20 H 4.406632 5.644395 4.491327 3.037793 0.000000 21 H 5.356320 6.166574 5.033915 2.703414 1.757529 22 H 2.795127 3.911584 3.428591 1.828997 2.319767 23 O 3.649006 5.021991 4.635640 2.944011 2.507543 24 C 3.573248 5.162676 4.918410 4.164142 3.439649 25 C 3.155717 4.924318 4.357445 4.732028 3.413310 26 H 3.674640 5.419678 5.001758 5.771347 4.467900 27 H 2.152132 3.923123 3.292321 4.324499 3.412191 28 H 3.867829 5.607765 4.727779 4.905444 2.884257 29 C 5.101052 6.705838 6.425921 5.319610 4.159775 30 H 5.677626 7.140968 7.029672 5.415967 4.686192 31 H 5.495797 7.144778 6.933807 6.284308 5.048279 32 H 5.579828 7.223959 6.688673 5.434051 3.718826 33 C 3.411608 4.750911 5.050972 4.594926 4.739450 34 H 4.211064 5.330204 5.776858 4.666583 5.176878 35 H 2.520450 3.695989 4.194862 4.185736 4.786191 36 H 3.919637 5.276157 5.647897 5.661155 5.575067 37 Br 4.072467 3.020425 3.159393 3.324978 5.673079 21 22 23 24 25 21 H 0.000000 22 H 3.120104 0.000000 23 O 3.660604 1.424923 0.000000 24 C 4.878007 2.429266 1.389085 0.000000 25 C 5.070620 2.915932 2.429965 1.551880 0.000000 26 H 6.153522 3.949775 3.391873 2.226197 1.099293 27 H 4.917842 2.617406 2.705056 2.189327 1.099072 28 H 4.634346 3.202063 2.686597 2.179235 1.099196 29 C 5.603684 3.735321 2.383760 1.549684 2.515018 30 H 5.899633 4.061930 2.670470 2.184767 3.478032 31 H 6.591374 4.608697 3.354001 2.219983 2.754162 32 H 5.176260 3.937922 2.612796 2.180100 2.784858 33 C 5.988550 3.063326 2.430276 1.550410 2.526461 34 H 6.228622 3.421390 2.685950 2.181063 3.484240 35 H 5.902291 2.798877 2.716004 2.188742 2.786920 36 H 6.950644 4.067787 3.390686 2.223052 2.791795 37 Br 5.272392 4.331729 5.715543 6.517429 6.632237 26 27 28 29 30 26 H 0.000000 27 H 1.777771 0.000000 28 H 1.783245 1.774522 0.000000 29 C 2.799145 3.480486 2.740870 0.000000 30 H 3.795868 4.334447 3.763253 1.097640 0.000000 31 H 2.586179 3.783372 3.063409 1.099383 1.778758 32 H 3.189636 3.778325 2.556837 1.096958 1.772947 33 C 2.785072 2.796057 3.482854 2.512865 2.731263 34 H 3.796238 3.798750 4.326011 2.750318 2.510734 35 H 3.137795 2.607066 3.796251 3.478499 3.744123 36 H 2.599282 3.165637 3.796665 2.784951 3.090266 37 Br 7.466508 5.760183 7.012523 7.969760 8.195633 31 32 33 34 35 31 H 0.000000 32 H 1.779662 0.000000 33 C 2.806396 3.472958 0.000000 34 H 3.157878 3.740468 1.096885 0.000000 35 H 3.816803 4.328860 1.097272 1.771370 0.000000 36 H 2.629791 3.809744 1.099418 1.777239 1.776111 37 Br 8.729458 8.265526 6.441632 6.685825 5.543509 36 37 36 H 0.000000 37 Br 7.305652 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826905 2.280102 -0.379545 2 6 0 -1.066094 3.540613 0.461167 3 6 0 -2.247891 4.388233 -0.020775 4 1 0 -2.395813 5.270176 0.614235 5 1 0 -2.092386 4.739888 -1.048499 6 1 0 -3.179464 3.808606 -0.008488 7 1 0 -1.237599 3.245099 1.506932 8 1 0 -0.153920 4.155657 0.468892 9 6 0 0.348164 1.435591 0.133663 10 1 0 1.292991 1.991326 0.015658 11 1 0 0.219860 1.286194 1.215577 12 6 0 0.460749 0.081003 -0.563139 13 6 0 1.311267 -0.932761 -0.002581 14 1 0 1.445483 -1.800493 -0.644535 15 6 0 1.273245 -1.264630 1.464224 16 1 0 0.282624 -1.670242 1.714359 17 1 0 2.025513 -2.014091 1.720700 18 1 0 1.433473 -0.378207 2.087141 19 1 0 0.647152 0.202466 -1.638458 20 1 0 -1.719899 1.641957 -0.392215 21 1 0 -0.642707 2.568839 -1.426360 22 1 0 -0.708257 -0.436250 -0.589584 23 8 0 -2.042118 -0.780547 -0.953836 24 6 0 -2.778745 -1.619963 -0.127811 25 6 0 -2.797457 -1.098592 1.333748 26 1 0 -3.379262 -1.738209 2.012599 27 1 0 -1.772865 -1.032666 1.725953 28 1 0 -3.228219 -0.087540 1.354997 29 6 0 -4.236994 -1.659728 -0.650736 30 1 0 -4.262580 -2.083715 -1.662859 31 1 0 -4.901620 -2.258981 -0.012135 32 1 0 -4.639201 -0.640573 -0.704298 33 6 0 -2.216567 -3.064784 -0.142619 34 1 0 -2.216379 -3.452204 -1.168808 35 1 0 -1.180015 -3.074479 0.217203 36 1 0 -2.797927 -3.757480 0.482612 37 35 0 3.604609 -0.307177 -0.206957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5107298 0.2636374 0.1886722 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1135.6918231018 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.51D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999299 0.016609 0.002035 -0.033500 Ang= 4.29 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= 20734923. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 953. Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 1845 921. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2628 2498. Error on total polarization charges = 0.01042 SCF Done: E(RB3LYP) = -3080.64193434 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0068 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 -0.000252303 -0.000440509 0.000462556 2 6 0.000166596 0.000209976 -0.000026661 3 6 0.000179585 -0.000125149 -0.000182075 4 1 0.000063432 -0.000090552 -0.000060465 5 1 0.000014298 -0.000030434 -0.000085957 6 1 0.000018484 -0.000040251 -0.000067587 7 1 0.000036434 -0.000035853 -0.000057310 8 1 0.000069854 -0.000053860 -0.000112193 9 6 -0.001260888 0.000801620 0.000404439 10 1 -0.000535131 0.000393821 0.000153965 11 1 0.000573462 0.000112552 -0.000086831 12 6 -0.000466550 -0.000645565 -0.000293672 13 6 0.004070464 0.000333513 -0.000562206 14 1 -0.000812209 -0.000680393 0.000093782 15 6 -0.001621238 0.000138842 0.002804566 16 1 0.000041647 0.000073688 -0.000765443 17 1 0.000102629 0.000252860 0.000481820 18 1 -0.000824250 0.000485479 -0.001533819 19 1 0.000292811 0.000654140 -0.000135237 20 1 0.000857046 -0.000524357 0.000583222 21 1 -0.000021770 0.000027814 0.000053511 22 1 0.000399232 0.002890467 -0.002905700 23 8 0.000335028 -0.001335188 -0.000284360 24 6 -0.000281735 -0.001153037 0.002680883 25 6 0.000455949 -0.000615008 0.000234498 26 1 0.000258396 0.000101462 0.000078170 27 1 0.001426909 0.001361639 -0.000277696 28 1 -0.001317984 0.000565330 -0.000402873 29 6 0.000015603 0.000283963 -0.000005442 30 1 0.000171826 -0.000243264 0.000322570 31 1 -0.000157243 0.000069733 -0.000310097 32 1 -0.000401230 0.000067917 -0.000003532 33 6 -0.000528211 -0.000103693 0.000128800 34 1 -0.000127477 -0.000455799 -0.000214408 35 1 -0.000156410 0.000212492 -0.000000198 36 1 0.000021104 0.000031034 0.000051812 37 35 -0.000806160 -0.002495430 -0.000160838 ------------------------------------------------------------------- Cartesian Forces: Max 0.004070464 RMS 0.000858790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002331139 RMS 0.000642753 Search for a saddle point. Step number 28 out of a maximum of 212 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 --- -0.03122 0.00151 0.00243 0.00255 0.00268 Eigenvalues --- 0.00326 0.00380 0.00577 0.00781 0.00901 Eigenvalues --- 0.01275 0.02081 0.02240 0.02763 0.03102 Eigenvalues --- 0.03301 0.03328 0.03587 0.03795 0.03987 Eigenvalues --- 0.03995 0.04052 0.04175 0.04366 0.04561 Eigenvalues --- 0.04576 0.04584 0.04637 0.04716 0.04723 Eigenvalues --- 0.04804 0.04869 0.04902 0.05371 0.06045 Eigenvalues --- 0.06293 0.06437 0.06693 0.06837 0.07153 Eigenvalues --- 0.07401 0.07530 0.07761 0.08343 0.09798 Eigenvalues --- 0.09960 0.11001 0.11420 0.11743 0.11970 Eigenvalues --- 0.12204 0.12377 0.12490 0.12537 0.12797 Eigenvalues --- 0.13319 0.13561 0.13652 0.14130 0.14386 Eigenvalues --- 0.14587 0.15826 0.16090 0.16187 0.17202 Eigenvalues --- 0.17386 0.18023 0.18622 0.20203 0.20778 Eigenvalues --- 0.22721 0.24323 0.24437 0.25676 0.27865 Eigenvalues --- 0.28450 0.29486 0.31255 0.31943 0.32275 Eigenvalues --- 0.32425 0.32672 0.32728 0.32750 0.32940 Eigenvalues --- 0.33027 0.33118 0.33169 0.33269 0.33288 Eigenvalues --- 0.33341 0.33446 0.33508 0.33525 0.33720 Eigenvalues --- 0.33842 0.33935 0.34047 0.34187 0.34288 Eigenvalues --- 0.34479 0.38764 0.44838 0.79868 1.66165 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.69372 -0.41020 -0.38931 0.13458 0.11853 D44 R14 A44 D61 D38 1 0.11022 0.10455 0.10410 0.10125 0.09552 RFO step: Lambda0=2.589363872D-04 Lambda=-2.07203067D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09927267 RMS(Int)= 0.00397720 Iteration 2 RMS(Cart)= 0.00827133 RMS(Int)= 0.00008196 Iteration 3 RMS(Cart)= 0.00003485 RMS(Int)= 0.00008137 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89868 -0.00042 0.00000 -0.00133 -0.00133 2.89735 R2 2.90143 0.00098 0.00000 0.00011 0.00012 2.90155 R3 2.07425 -0.00046 0.00000 -0.00051 -0.00051 2.07374 R4 2.08138 -0.00006 0.00000 0.00017 0.00017 2.08154 R5 2.89528 0.00012 0.00000 0.00081 0.00081 2.89608 R6 2.07901 -0.00007 0.00000 -0.00040 -0.00040 2.07862 R7 2.07904 -0.00001 0.00000 -0.00009 -0.00009 2.07895 R8 2.07263 -0.00004 0.00000 -0.00019 -0.00019 2.07244 R9 2.07359 0.00007 0.00000 0.00015 0.00015 2.07374 R10 2.07349 -0.00002 0.00000 -0.00003 -0.00003 2.07346 R11 2.08339 -0.00017 0.00000 -0.00099 -0.00099 2.08240 R12 2.07811 -0.00026 0.00000 -0.00072 -0.00072 2.07739 R13 2.88647 0.00088 0.00000 0.00450 0.00450 2.89097 R14 2.71577 -0.00043 0.00000 0.00854 0.00854 2.72431 R15 2.07510 -0.00021 0.00000 -0.00014 -0.00014 2.07495 R16 2.41621 0.00178 0.00000 -0.04007 -0.04007 2.37614 R17 2.05544 0.00004 0.00000 0.00001 0.00001 2.05545 R18 2.84283 0.00160 0.00000 0.00937 0.00939 2.85221 R19 4.50871 0.00195 0.00000 -0.02061 -0.02064 4.48807 R20 2.07734 0.00015 0.00000 0.00138 0.00138 2.07873 R21 2.06437 -0.00026 0.00000 -0.00070 -0.00070 2.06367 R22 2.06961 -0.00135 0.00000 -0.00451 -0.00453 2.06508 R23 5.97039 0.00076 0.00000 0.02236 0.02238 5.99277 R24 2.69271 -0.00160 0.00000 0.06819 0.06819 2.76090 R25 2.62499 0.00027 0.00000 -0.00641 -0.00641 2.61858 R26 2.93263 -0.00017 0.00000 0.00126 0.00126 2.93389 R27 2.92848 -0.00019 0.00000 0.00328 0.00328 2.93176 R28 2.92985 0.00050 0.00000 0.00490 0.00490 2.93475 R29 2.07736 0.00004 0.00000 0.00037 0.00037 2.07773 R30 2.07695 -0.00194 0.00000 -0.00325 -0.00325 2.07370 R31 2.07718 -0.00132 0.00000 -0.00333 -0.00333 2.07385 R32 2.07424 -0.00019 0.00000 -0.00064 -0.00064 2.07360 R33 2.07753 0.00008 0.00000 0.00042 0.00042 2.07795 R34 2.07295 -0.00031 0.00000 0.00020 0.00020 2.07315 R35 2.07281 0.00028 0.00000 0.00062 0.00062 2.07343 R36 2.07354 0.00001 0.00000 0.00048 0.00048 2.07403 R37 2.07760 0.00002 0.00000 0.00038 0.00038 2.07798 A1 1.96941 0.00143 0.00000 0.01236 0.01236 1.98176 A2 1.93608 -0.00085 0.00000 -0.00486 -0.00496 1.93113 A3 1.90876 -0.00054 0.00000 -0.00629 -0.00627 1.90248 A4 1.88254 0.00051 0.00000 0.00676 0.00675 1.88929 A5 1.91122 -0.00075 0.00000 -0.00855 -0.00851 1.90271 A6 1.85198 0.00012 0.00000 -0.00015 -0.00016 1.85182 A7 1.98504 -0.00082 0.00000 -0.00710 -0.00711 1.97793 A8 1.90134 0.00027 0.00000 0.00431 0.00432 1.90566 A9 1.91130 0.00018 0.00000 -0.00072 -0.00074 1.91056 A10 1.90431 0.00039 0.00000 0.00339 0.00340 1.90770 A11 1.90971 0.00012 0.00000 -0.00098 -0.00100 1.90871 A12 1.84703 -0.00009 0.00000 0.00178 0.00178 1.84881 A13 1.94634 0.00010 0.00000 0.00163 0.00163 1.94796 A14 1.94185 -0.00010 0.00000 -0.00214 -0.00214 1.93971 A15 1.93811 0.00001 0.00000 0.00022 0.00022 1.93833 A16 1.87935 -0.00002 0.00000 -0.00008 -0.00008 1.87927 A17 1.87947 0.00002 0.00000 0.00079 0.00079 1.88025 A18 1.87559 -0.00001 0.00000 -0.00040 -0.00041 1.87519 A19 1.92075 -0.00075 0.00000 -0.00573 -0.00582 1.91493 A20 1.89050 0.00041 0.00000 0.00989 0.00992 1.90042 A21 1.97329 0.00059 0.00000 -0.00904 -0.00909 1.96420 A22 1.84811 0.00003 0.00000 0.00433 0.00435 1.85247 A23 1.91244 -0.00039 0.00000 -0.00420 -0.00429 1.90814 A24 1.91445 0.00009 0.00000 0.00586 0.00589 1.92035 A25 2.08433 -0.00088 0.00000 -0.01264 -0.01282 2.07152 A26 1.94029 0.00061 0.00000 -0.00463 -0.00459 1.93570 A27 1.87634 -0.00004 0.00000 -0.00682 -0.00669 1.86964 A28 1.93856 -0.00060 0.00000 -0.00901 -0.00950 1.92906 A29 1.83774 0.00149 0.00000 0.02567 0.02571 1.86345 A30 1.75147 -0.00041 0.00000 0.01483 0.01484 1.76632 A31 1.98840 -0.00026 0.00000 0.00719 0.00717 1.99557 A32 2.11879 0.00130 0.00000 -0.00486 -0.00484 2.11395 A33 1.92889 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1.96907 A52 1.92303 0.00050 0.00000 0.00293 0.00291 1.92593 A53 1.90917 0.00092 0.00000 0.01105 0.01104 1.92021 A54 1.88380 -0.00018 0.00000 -0.00188 -0.00188 1.88193 A55 1.89214 -0.00047 0.00000 -0.00613 -0.00611 1.88602 A56 1.87891 -0.00047 0.00000 -0.00105 -0.00109 1.87782 A57 1.92090 0.00005 0.00000 -0.00364 -0.00364 1.91726 A58 1.96801 0.00002 0.00000 0.00341 0.00341 1.97142 A59 1.91523 -0.00030 0.00000 0.00003 0.00002 1.91525 A60 1.88702 0.00003 0.00000 0.00159 0.00160 1.88861 A61 1.88105 0.00003 0.00000 -0.00201 -0.00202 1.87904 A62 1.88928 0.00018 0.00000 0.00047 0.00046 1.88974 A63 1.91574 0.00007 0.00000 -0.00163 -0.00163 1.91411 A64 1.92585 0.00019 0.00000 0.00110 0.00110 1.92695 A65 1.97140 -0.00013 0.00000 0.00155 0.00155 1.97295 A66 1.87917 -0.00017 0.00000 -0.00075 -0.00075 1.87841 A67 1.88556 0.00013 0.00000 0.00127 0.00127 1.88683 A68 1.88333 -0.00011 0.00000 -0.00163 -0.00163 1.88170 A69 0.75447 -0.00007 0.00000 -0.00142 -0.00148 0.75299 A70 3.00677 -0.00171 0.00000 -0.07054 -0.07046 2.93631 A71 2.88699 -0.00121 0.00000 0.02570 0.02570 2.91268 D1 -3.12659 -0.00072 0.00000 -0.02368 -0.02367 3.13292 D2 -0.99843 -0.00058 0.00000 -0.02099 -0.02099 -1.01942 D3 1.01407 -0.00043 0.00000 -0.01687 -0.01687 0.99720 D4 -1.01199 0.00034 0.00000 -0.00979 -0.00980 -1.02179 D5 1.11616 0.00048 0.00000 -0.00710 -0.00712 1.10905 D6 3.12867 0.00062 0.00000 -0.00298 -0.00300 3.12567 D7 1.02481 -0.00034 0.00000 -0.01663 -0.01661 1.00820 D8 -3.13022 -0.00020 0.00000 -0.01394 -0.01393 3.13904 D9 -1.11772 -0.00005 0.00000 -0.00981 -0.00980 -1.12752 D10 -1.14828 0.00014 0.00000 0.01962 0.01967 -1.12861 D11 0.86460 -0.00001 0.00000 0.02724 0.02727 0.89187 D12 2.99009 0.00078 0.00000 0.03575 0.03576 3.02586 D13 2.99016 -0.00009 0.00000 0.01287 0.01286 3.00302 D14 -1.28015 -0.00023 0.00000 0.02049 0.02046 -1.25968 D15 0.84535 0.00055 0.00000 0.02900 0.02895 0.87430 D16 0.98212 -0.00012 0.00000 0.01384 0.01387 0.99599 D17 2.99500 -0.00026 0.00000 0.02147 0.02147 3.01647 D18 -1.16269 0.00052 0.00000 0.02998 0.02996 -1.13273 D19 3.12585 0.00017 0.00000 0.00362 0.00361 3.12946 D20 -1.05871 0.00014 0.00000 0.00316 0.00315 -1.05556 D21 1.02962 0.00007 0.00000 0.00137 0.00137 1.03099 D22 0.99933 0.00010 0.00000 0.00042 0.00043 0.99976 D23 3.09796 0.00007 0.00000 -0.00004 -0.00003 3.09792 D24 -1.09689 -0.00001 0.00000 -0.00182 -0.00182 -1.09871 D25 -1.01394 -0.00009 0.00000 -0.00304 -0.00303 -1.01698 D26 1.08468 -0.00012 0.00000 -0.00350 -0.00350 1.08119 D27 -3.11017 -0.00019 0.00000 -0.00528 -0.00528 -3.11545 D28 -2.90396 -0.00233 0.00000 -0.16254 -0.16254 -3.06650 D29 1.08618 -0.00119 0.00000 -0.13088 -0.13081 0.95536 D30 -0.81480 -0.00098 0.00000 -0.14254 -0.14256 -0.95736 D31 1.22981 -0.00148 0.00000 -0.14565 -0.14568 1.08413 D32 -1.06324 -0.00034 0.00000 -0.11399 -0.11396 -1.17720 D33 -2.96422 -0.00013 0.00000 -0.12565 -0.12570 -3.08992 D34 -0.79198 -0.00135 0.00000 -0.15181 -0.15183 -0.94381 D35 -3.08503 -0.00021 0.00000 -0.12015 -0.12010 3.07805 D36 1.29718 0.00000 0.00000 -0.13181 -0.13185 1.16533 D37 -2.98629 0.00080 0.00000 0.01487 0.01475 -2.97154 D38 0.82047 0.00009 0.00000 0.01516 0.01504 0.83551 D39 -1.20107 0.00027 0.00000 0.00450 0.00437 -1.19670 D40 -0.69249 0.00019 0.00000 -0.01484 -0.01470 -0.70718 D41 3.11427 -0.00052 0.00000 -0.01455 -0.01441 3.09986 D42 1.09274 -0.00035 0.00000 -0.02521 -0.02508 1.06765 D43 1.18826 0.00021 0.00000 0.01111 0.01110 1.19936 D44 -1.28817 -0.00050 0.00000 0.01141 0.01139 -1.27678 D45 2.97348 -0.00032 0.00000 0.00074 0.00072 2.97420 D46 -1.64220 0.00036 0.00000 0.04700 0.04653 -1.59567 D47 0.67257 0.00067 0.00000 0.03898 0.03872 0.71129 D48 2.66710 0.00014 0.00000 0.05079 0.05153 2.71863 D49 1.11645 0.00065 0.00000 -0.00896 -0.00897 1.10748 D50 -3.08301 0.00046 0.00000 -0.01342 -0.01342 -3.09642 D51 -0.95671 0.00024 0.00000 -0.01053 -0.01054 -0.96724 D52 -1.36111 -0.00012 0.00000 -0.01192 -0.01194 -1.37305 D53 0.72262 -0.00031 0.00000 -0.01638 -0.01639 0.70623 D54 2.84892 -0.00053 0.00000 -0.01350 -0.01351 2.83541 D55 -3.05038 0.00014 0.00000 -0.01083 -0.01086 -3.06125 D56 -0.96665 -0.00005 0.00000 -0.01529 -0.01531 -0.98197 D57 1.15965 -0.00026 0.00000 -0.01241 -0.01244 1.14721 D58 1.80324 0.00132 0.00000 0.00440 0.00434 1.80758 D59 -2.44420 0.00086 0.00000 0.00684 0.00686 -2.43733 D60 -0.44514 0.00037 0.00000 0.00507 0.00505 -0.44009 D61 -0.79563 -0.00005 0.00000 0.01729 0.01722 -0.77841 D62 -2.88431 0.00022 0.00000 0.02483 0.02480 -2.85951 D63 1.35607 0.00024 0.00000 0.02145 0.02140 1.37747 D64 0.65645 0.00023 0.00000 -0.00644 -0.00650 0.64995 D65 0.92464 0.00144 0.00000 0.05028 0.05027 0.97491 D66 3.00197 0.00094 0.00000 0.05482 0.05485 3.05681 D67 -1.20407 0.00120 0.00000 0.05194 0.05193 -1.15215 D68 3.13458 -0.00011 0.00000 -0.01190 -0.01189 3.12270 D69 -1.03850 -0.00021 0.00000 -0.01568 -0.01568 -1.05419 D70 1.02370 0.00007 0.00000 -0.00853 -0.00850 1.01520 D71 1.05803 0.00003 0.00000 -0.02009 -0.02008 1.03795 D72 -3.11506 -0.00007 0.00000 -0.02387 -0.02387 -3.13893 D73 -1.05286 0.00020 0.00000 -0.01672 -0.01669 -1.06954 D74 -0.99614 -0.00025 0.00000 -0.00958 -0.00961 -1.00575 D75 1.11396 -0.00035 0.00000 -0.01337 -0.01341 1.10055 D76 -3.10702 -0.00007 0.00000 -0.00621 -0.00622 -3.11324 D77 1.09289 -0.00098 0.00000 -0.05069 -0.05068 1.04220 D78 -3.08176 -0.00089 0.00000 -0.04893 -0.04892 -3.13068 D79 -0.97434 -0.00086 0.00000 -0.04604 -0.04603 -1.02037 D80 -3.08078 0.00034 0.00000 -0.03265 -0.03265 -3.11343 D81 -0.97224 0.00043 0.00000 -0.03088 -0.03089 -1.00313 D82 1.13518 0.00046 0.00000 -0.02799 -0.02800 1.10718 D83 -1.01828 -0.00015 0.00000 -0.04789 -0.04789 -1.06617 D84 1.09025 -0.00006 0.00000 -0.04612 -0.04613 1.04413 D85 -3.08551 -0.00003 0.00000 -0.04323 -0.04324 -3.12875 D86 -1.00933 0.00087 0.00000 0.03185 0.03185 -0.97747 D87 1.05890 0.00083 0.00000 0.03059 0.03060 1.08950 D88 -3.11464 0.00073 0.00000 0.03035 0.03035 -3.08429 D89 3.12251 -0.00061 0.00000 0.01834 0.01834 3.14086 D90 -1.09244 -0.00066 0.00000 0.01709 0.01709 -1.07535 D91 1.01720 -0.00075 0.00000 0.01684 0.01684 1.03404 D92 1.06768 0.00034 0.00000 0.03078 0.03077 1.09845 D93 3.13592 0.00029 0.00000 0.02952 0.02951 -3.11776 D94 -1.03763 0.00020 0.00000 0.02927 0.02927 -1.00836 Item Value Threshold Converged? Maximum Force 0.002331 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.392444 0.001800 NO RMS Displacement 0.099553 0.001200 NO Predicted change in Energy=-1.142074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210596 -0.086374 -0.244428 2 6 0 0.602803 -0.104424 1.237661 3 6 0 2.117886 -0.065344 1.464990 4 1 0 2.366201 -0.066967 2.533196 5 1 0 2.609210 -0.933360 1.007411 6 1 0 2.560152 0.835060 1.020489 7 1 0 0.136704 0.752811 1.745405 8 1 0 0.185198 -1.002533 1.716514 9 6 0 -1.306065 -0.137580 -0.478256 10 1 0 -1.705709 -1.098830 -0.116878 11 1 0 -1.786489 0.641398 0.130732 12 6 0 -1.678875 0.044301 -1.950783 13 6 0 -3.073841 0.112677 -2.308172 14 1 0 -3.264810 0.074441 -3.378291 15 6 0 -4.029174 1.006125 -1.555076 16 1 0 -3.714911 2.050614 -1.697597 17 1 0 -5.050502 0.901092 -1.927132 18 1 0 -4.023712 0.798333 -0.482232 19 1 0 -1.155428 -0.687014 -2.580723 20 1 0 0.604255 0.811246 -0.737934 21 1 0 0.680945 -0.944316 -0.750412 22 1 0 -1.152633 1.119409 -2.335832 23 8 0 -0.174902 2.113220 -2.772775 24 6 0 -0.506982 3.458530 -2.770186 25 6 0 -0.982038 3.944876 -1.374406 26 1 0 -1.229848 5.015943 -1.357646 27 1 0 -1.874159 3.388692 -1.059816 28 1 0 -0.198572 3.765184 -0.627241 29 6 0 0.754036 4.273685 -3.160384 30 1 0 1.098464 3.972602 -4.157774 31 1 0 0.576822 5.358864 -3.171127 32 1 0 1.564485 4.064484 -2.451192 33 6 0 -1.622814 3.766467 -3.805519 34 1 0 -1.306041 3.430517 -4.800843 35 1 0 -2.542578 3.225251 -3.549230 36 1 0 -1.868465 4.836470 -3.868110 37 35 0 -4.102412 -2.001144 -1.970008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533212 0.000000 3 C 2.561309 1.532541 0.000000 4 H 3.515992 2.188466 1.096689 0.000000 5 H 2.835108 2.183076 1.097375 1.771359 0.000000 6 H 2.823024 2.181973 1.097227 1.771877 1.769149 7 H 2.160816 1.099957 2.161733 2.502659 3.082385 8 H 2.164552 1.100133 2.162607 2.509786 2.526549 9 C 1.535434 2.566953 3.937621 4.749669 4.262611 10 H 2.171074 2.855319 4.265006 4.966697 4.462055 11 H 2.158413 2.736833 4.186152 4.849581 4.750853 12 C 2.549279 3.923563 5.108318 6.039957 5.300416 13 C 3.884094 5.112511 6.420472 7.284584 6.662158 14 H 4.682457 6.024735 7.242260 8.165412 7.399605 15 C 4.570230 5.521586 6.932185 7.665919 7.375371 16 H 4.699790 5.648237 6.964248 7.704783 7.497712 17 H 5.611215 6.556434 7.989135 8.708567 8.405234 18 H 4.332277 5.017733 6.500526 7.118464 7.015231 19 H 2.772194 4.243917 5.241073 6.240071 5.206523 20 H 1.097377 2.177482 2.812892 3.817852 3.179579 21 H 1.101505 2.159620 2.783055 3.793667 2.609266 22 H 2.772413 4.165234 5.152298 6.123488 5.435310 23 O 3.373331 4.648265 5.287880 6.274053 5.596672 24 C 4.411430 5.476230 6.102813 6.986427 6.577963 25 C 4.353183 5.072617 5.809781 6.524947 6.509017 26 H 5.417359 6.025976 6.707762 7.342083 7.464990 27 H 4.133660 4.859589 5.851618 6.544613 6.561568 28 H 3.892103 4.369660 4.941290 5.590330 5.712446 29 C 5.273353 6.207537 6.487014 7.338746 6.922825 30 H 5.707703 6.780748 6.997121 7.917976 7.282167 31 H 6.192762 7.020370 7.300033 8.073463 7.821947 32 H 4.892080 5.649094 5.718235 6.523477 6.166996 33 C 5.557621 6.735788 7.513579 8.413487 7.947497 34 H 5.952280 7.252794 7.950156 8.916607 8.252784 35 H 5.428494 6.625291 7.595415 8.481197 8.037285 36 H 6.456621 7.522532 8.268054 9.107842 8.781299 37 Br 5.024541 6.002144 7.364689 8.115592 7.419640 6 7 8 9 10 6 H 0.000000 7 H 2.530882 0.000000 8 H 3.082467 1.756251 0.000000 9 C 4.259095 2.796256 2.790882 0.000000 10 H 4.819865 3.207984 2.635551 1.101958 0.000000 11 H 4.440997 2.513613 3.017410 1.099310 1.759611 12 C 5.236707 4.178530 4.244961 1.529837 2.161175 13 C 6.583592 5.210456 5.297464 2.556609 2.853297 14 H 7.338800 6.187305 6.246556 3.505972 3.800550 15 C 7.076865 5.320891 5.700784 3.143712 3.449310 16 H 6.945644 5.326678 6.015705 3.475273 4.056423 17 H 8.161794 6.357407 6.656763 4.147155 4.297017 18 H 6.753279 4.719481 5.078634 2.874292 3.017590 19 H 5.393604 4.738996 4.512546 2.178287 2.557915 20 H 2.630237 2.527645 3.080538 2.148726 3.061051 21 H 3.135871 3.066845 2.516918 2.161735 2.474138 22 H 5.013035 4.295728 4.765914 2.248143 3.185943 23 O 4.847996 4.728823 5.476432 3.407411 4.440093 24 C 5.537068 5.303377 6.364799 4.338603 5.408005 25 C 5.287115 4.601530 5.949208 4.192198 5.248242 26 H 6.123676 5.447081 6.904699 5.228569 6.257508 27 H 5.523751 4.342891 5.588543 3.618776 4.588613 28 H 4.348701 3.849188 5.326499 4.059594 5.117672 29 C 5.706654 6.069961 7.207371 5.558515 6.646593 30 H 6.228572 6.792610 7.751985 6.017824 7.064818 31 H 6.478275 6.751423 8.031797 6.403726 7.499346 32 H 4.844905 5.533278 6.704242 5.458010 6.542400 33 C 7.027141 6.556736 7.516989 5.139318 6.106068 34 H 7.454646 7.218379 8.021949 5.605005 6.527960 35 H 7.254874 6.428427 7.283061 4.718948 5.583822 36 H 7.715071 7.225546 8.336636 6.045541 7.023248 37 Br 7.834340 6.273649 5.742061 3.676650 3.161083 11 12 13 14 15 11 H 0.000000 12 C 2.168136 0.000000 13 C 2.808038 1.441642 0.000000 14 H 3.849691 2.133982 1.087698 0.000000 15 C 2.829243 2.570136 1.509326 2.185498 0.000000 16 H 3.007905 2.869641 2.130580 2.632979 1.100014 17 H 3.867303 3.478868 2.161939 2.444977 1.092048 18 H 2.324978 2.867659 2.169432 3.080115 1.092795 19 H 3.084624 1.098018 2.096211 2.380215 3.489569 20 H 2.549331 2.696644 4.059807 4.741733 4.708967 21 H 3.062537 2.826129 4.200270 4.848979 5.161098 22 H 2.591178 1.257398 2.169173 2.576814 2.982767 23 O 3.632331 2.686640 3.552728 3.751107 4.190927 24 C 4.241308 3.701582 4.242281 4.407660 4.460563 25 C 3.718272 4.004032 4.464673 4.920047 4.237209 26 H 4.654220 5.026993 5.324080 5.713363 4.894267 27 H 2.995449 3.466542 3.705389 4.277090 3.250539 28 H 3.585253 4.217585 4.943026 5.530974 4.811112 29 C 5.520799 5.026916 5.717770 5.816551 6.011079 30 H 6.149078 5.293012 5.977305 5.902662 6.470449 31 H 6.224307 5.901015 6.449380 6.536526 6.540119 32 H 5.441771 5.189572 6.095186 6.332617 6.437826 33 C 5.028611 4.159052 4.206865 4.063217 4.298204 34 H 5.685988 4.441656 4.510719 4.138077 4.881408 35 H 4.559615 3.663258 3.392724 3.237042 3.333338 36 H 5.796213 5.164975 5.118647 4.986644 4.968937 37 Br 4.093854 3.171395 2.374985 2.644408 3.036643 16 17 18 19 20 16 H 0.000000 17 H 1.777045 0.000000 18 H 1.772196 1.775554 0.000000 19 H 3.850386 4.256861 3.851879 0.000000 20 H 4.594800 5.779147 4.635044 2.955865 0.000000 21 H 5.402806 6.135119 5.024196 2.605476 1.757281 22 H 2.799956 3.925312 3.432494 1.822949 2.394765 23 O 3.700215 5.094688 4.667854 2.973152 2.538268 24 C 3.663807 5.281553 4.967773 4.200228 3.517529 25 C 3.340850 5.111020 4.466373 4.789537 3.569462 26 H 3.883849 5.643909 5.134225 5.833111 4.628980 27 H 2.363385 4.126687 3.415281 4.409208 3.590178 28 H 4.055867 5.782211 4.843029 4.955172 3.063092 29 C 5.201277 6.825537 6.486714 5.347018 4.228379 30 H 5.737167 7.226322 7.058490 5.411021 4.683345 31 H 5.615584 7.286016 7.013809 6.316796 5.157713 32 H 5.700491 7.351172 6.765537 5.476444 3.800112 33 C 3.429921 4.846417 5.061460 4.642421 4.806584 34 H 4.163763 5.355110 5.741475 4.680351 5.197793 35 H 2.486499 3.784521 4.182124 4.262395 4.861416 36 H 3.985157 5.420328 5.693488 5.716176 5.666990 37 Br 4.079351 3.053472 3.171236 3.283995 5.619632 21 22 23 24 25 21 H 0.000000 22 H 3.183477 0.000000 23 O 3.764433 1.461007 0.000000 24 C 4.987555 2.465161 1.385692 0.000000 25 C 5.201834 2.989432 2.441693 1.552550 0.000000 26 H 6.288446 4.018183 3.397249 2.223362 1.099490 27 H 5.039767 2.701567 2.729200 2.190757 1.097355 28 H 4.792506 3.290842 2.707925 2.186633 1.097435 29 C 5.748117 3.776869 2.383438 1.551419 2.512327 30 H 5.996709 4.065419 2.645181 2.183376 3.475110 31 H 6.752835 4.654215 3.355290 2.224107 2.767239 32 H 5.362963 4.008679 2.633688 2.181722 2.767408 33 C 6.068976 3.063980 2.428216 1.553004 2.520463 34 H 6.284367 3.382461 2.669795 2.182395 3.479944 35 H 5.967392 2.799795 2.728623 2.192026 2.771824 36 H 7.045354 4.083728 3.388805 2.226609 2.792714 37 Br 5.048248 4.309625 5.744368 6.586003 6.741411 26 27 28 29 30 26 H 0.000000 27 H 1.775327 0.000000 28 H 1.778039 1.771005 0.000000 29 C 2.781476 3.478938 2.753698 0.000000 30 H 3.788181 4.332988 3.766960 1.097300 0.000000 31 H 2.582705 3.787680 3.100388 1.099605 1.779692 32 H 3.147922 3.770529 2.554358 1.097062 1.771451 33 C 2.776274 2.782944 3.482803 2.514535 2.751714 34 H 3.791436 3.784150 4.330986 2.765132 2.547359 35 H 3.119757 2.582766 3.784695 3.481104 3.766437 36 H 2.596627 3.159526 3.799924 2.774007 3.103682 37 Br 7.606979 5.902872 7.091793 8.023439 8.217121 31 32 33 34 35 31 H 0.000000 32 H 1.780225 0.000000 33 C 2.788652 3.475901 0.000000 34 H 3.149550 3.763335 1.097213 0.000000 35 H 3.798148 4.333355 1.097527 1.771354 0.000000 36 H 2.595787 3.793252 1.099621 1.778487 1.775427 37 Br 8.803842 8.314872 6.540860 6.733221 5.678224 36 37 36 H 0.000000 37 Br 7.439507 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655640 2.299322 -0.334288 2 6 0 -0.875680 3.553600 0.519590 3 6 0 -1.892382 4.528310 -0.084512 4 1 0 -2.037118 5.408125 0.554004 5 1 0 -1.564023 4.882234 -1.069982 6 1 0 -2.869509 4.047016 -0.216749 7 1 0 -1.211607 3.253415 1.523057 8 1 0 0.084113 4.071291 0.664800 9 6 0 0.371167 1.324831 0.260348 10 1 0 1.365179 1.799971 0.282560 11 1 0 0.105359 1.123269 1.307822 12 6 0 0.454738 0.012170 -0.520895 13 6 0 1.309618 -1.036388 -0.022862 14 1 0 1.446982 -1.867514 -0.710936 15 6 0 1.269946 -1.452394 1.427459 16 1 0 0.272151 -1.860975 1.645397 17 1 0 2.011479 -2.225128 1.640950 18 1 0 1.440030 -0.607888 2.099829 19 1 0 0.656038 0.200853 -1.583684 20 1 0 -1.599632 1.758482 -0.477842 21 1 0 -0.321930 2.603398 -1.339021 22 1 0 -0.708542 -0.462282 -0.573082 23 8 0 -2.106325 -0.686451 -0.934319 24 6 0 -2.906848 -1.489361 -0.137676 25 6 0 -2.942721 -1.006023 1.337284 26 1 0 -3.590669 -1.625913 1.973504 27 1 0 -1.933847 -1.021949 1.768684 28 1 0 -3.307586 0.027879 1.385070 29 6 0 -4.353990 -1.442392 -0.694880 30 1 0 -4.366739 -1.806504 -1.729929 31 1 0 -5.059193 -2.049016 -0.108511 32 1 0 -4.714756 -0.406371 -0.702044 33 6 0 -2.426105 -2.965899 -0.160957 34 1 0 -2.394364 -3.327700 -1.196317 35 1 0 -1.411373 -3.044484 0.249785 36 1 0 -3.075877 -3.639245 0.416598 37 35 0 3.586383 -0.391258 -0.224602 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5091768 0.2616193 0.1874669 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.2714821846 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999685 -0.006500 0.001104 0.024202 Ang= -2.87 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= 21115227. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1258. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1851 1233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2653. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 2653 2374. Error on total polarization charges = 0.01037 SCF Done: E(RB3LYP) = -3080.64310694 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0068 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 0.000069871 -0.000602898 -0.000350086 2 6 -0.000044808 -0.000075347 -0.000001452 3 6 0.000044779 -0.000051700 -0.000045827 4 1 0.000003457 -0.000030512 -0.000005671 5 1 0.000004533 0.000002697 -0.000028000 6 1 0.000000160 -0.000004203 0.000011967 7 1 0.000055337 0.000044892 -0.000035659 8 1 -0.000036512 0.000019761 0.000023158 9 6 0.000109813 -0.000354025 -0.000019419 10 1 -0.000712532 0.000328340 0.000219885 11 1 0.000437831 0.000449965 -0.000098270 12 6 0.000326260 0.000432282 -0.000021514 13 6 -0.000241099 0.000142185 0.000407926 14 1 -0.000065483 0.000035313 0.000088264 15 6 0.000716341 -0.000846956 -0.000351338 16 1 -0.000027593 0.000148374 -0.000125397 17 1 -0.000068459 0.000104651 0.000137370 18 1 -0.000170534 0.000206835 -0.000069721 19 1 0.000465418 0.000290551 0.000015012 20 1 -0.000267813 0.000330211 0.000043860 21 1 0.000046502 0.000005704 -0.000075263 22 1 -0.000793007 -0.000075496 -0.000337793 23 8 0.000165799 0.000419432 0.000484930 24 6 -0.000291365 -0.000085452 0.000325009 25 6 0.000091393 -0.000162690 -0.000009157 26 1 0.000037238 0.000025637 0.000008229 27 1 -0.000084833 0.000106678 -0.000111081 28 1 0.000212058 -0.000205892 -0.000045798 29 6 -0.000082913 0.000043749 -0.000059416 30 1 0.000061909 -0.000029248 -0.000001374 31 1 -0.000042312 -0.000001375 -0.000068620 32 1 0.000196117 -0.000049025 0.000242959 33 6 0.000118666 0.000029610 -0.000079462 34 1 0.000029919 -0.000160024 -0.000182863 35 1 -0.000036425 -0.000058401 0.000133633 36 1 -0.000025862 -0.000005177 0.000037032 37 35 -0.000201854 -0.000368446 -0.000056054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846956 RMS 0.000236721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001735112 RMS 0.000222986 Search for a saddle point. Step number 29 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 22 23 24 26 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 --- -0.03095 0.00063 0.00201 0.00232 0.00255 Eigenvalues --- 0.00273 0.00338 0.00592 0.00695 0.00828 Eigenvalues --- 0.01201 0.02108 0.02235 0.02747 0.03069 Eigenvalues --- 0.03304 0.03341 0.03589 0.03791 0.03986 Eigenvalues --- 0.03995 0.04050 0.04175 0.04375 0.04560 Eigenvalues --- 0.04572 0.04582 0.04629 0.04717 0.04722 Eigenvalues --- 0.04807 0.04869 0.04897 0.05365 0.06039 Eigenvalues --- 0.06282 0.06438 0.06651 0.06826 0.07152 Eigenvalues --- 0.07393 0.07534 0.07759 0.08361 0.09784 Eigenvalues --- 0.09953 0.11013 0.11373 0.11741 0.11969 Eigenvalues --- 0.12201 0.12373 0.12468 0.12500 0.12786 Eigenvalues --- 0.13316 0.13559 0.13647 0.14128 0.14385 Eigenvalues --- 0.14588 0.15792 0.16086 0.16178 0.17192 Eigenvalues --- 0.17387 0.18008 0.18557 0.20185 0.20769 Eigenvalues --- 0.22721 0.24319 0.24437 0.25676 0.27864 Eigenvalues --- 0.28450 0.29491 0.31262 0.31943 0.32275 Eigenvalues --- 0.32424 0.32673 0.32727 0.32749 0.32939 Eigenvalues --- 0.33027 0.33122 0.33167 0.33270 0.33287 Eigenvalues --- 0.33341 0.33450 0.33503 0.33527 0.33717 Eigenvalues --- 0.33838 0.33934 0.34046 0.34183 0.34287 Eigenvalues --- 0.34479 0.38774 0.44830 0.79736 1.65638 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 -0.69550 0.40636 0.39330 -0.13395 -0.11886 D44 A44 R14 D61 D38 1 -0.11116 -0.10405 -0.10394 -0.10091 -0.09303 RFO step: Lambda0=3.623631715D-07 Lambda=-8.35339617D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16157544 RMS(Int)= 0.00902768 Iteration 2 RMS(Cart)= 0.01282359 RMS(Int)= 0.00007404 Iteration 3 RMS(Cart)= 0.00012896 RMS(Int)= 0.00006069 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89735 -0.00001 0.00000 -0.00001 -0.00002 2.89733 R2 2.90155 -0.00016 0.00000 -0.00121 -0.00121 2.90034 R3 2.07374 0.00016 0.00000 0.00142 0.00142 2.07516 R4 2.08154 0.00005 0.00000 -0.00035 -0.00035 2.08119 R5 2.89608 0.00005 0.00000 0.00085 0.00085 2.89694 R6 2.07862 0.00000 0.00000 -0.00009 -0.00009 2.07853 R7 2.07895 -0.00000 0.00000 -0.00000 -0.00000 2.07895 R8 2.07244 -0.00000 0.00000 0.00006 0.00006 2.07250 R9 2.07374 -0.00000 0.00000 -0.00001 -0.00001 2.07373 R10 2.07346 0.00001 0.00000 0.00001 0.00001 2.07347 R11 2.08240 0.00004 0.00000 -0.00062 -0.00062 2.08178 R12 2.07739 0.00007 0.00000 0.00119 0.00119 2.07858 R13 2.89097 -0.00035 0.00000 0.00047 0.00047 2.89145 R14 2.72431 -0.00001 0.00000 -0.00276 -0.00276 2.72155 R15 2.07495 0.00002 0.00000 -0.00021 -0.00021 2.07474 R16 2.37614 -0.00053 0.00000 -0.02783 -0.02783 2.34830 R17 2.05545 -0.00008 0.00000 -0.00126 -0.00126 2.05419 R18 2.85221 -0.00076 0.00000 -0.01083 -0.01085 2.84137 R19 4.48807 0.00035 0.00000 0.03664 0.03674 4.52481 R20 2.07873 0.00014 0.00000 0.00265 0.00265 2.08137 R21 2.06367 0.00001 0.00000 0.00022 0.00022 2.06389 R22 2.06508 -0.00012 0.00000 -0.00247 -0.00239 2.06270 R23 5.99277 0.00006 0.00000 -0.04957 -0.04967 5.94310 R24 2.76090 -0.00013 0.00000 0.02769 0.02769 2.78859 R25 2.61858 -0.00059 0.00000 -0.00333 -0.00333 2.61525 R26 2.93389 -0.00031 0.00000 -0.00290 -0.00290 2.93099 R27 2.93176 0.00004 0.00000 0.00175 0.00175 2.93351 R28 2.93475 -0.00001 0.00000 -0.00126 -0.00126 2.93349 R29 2.07773 0.00002 0.00000 0.00023 0.00023 2.07797 R30 2.07370 -0.00001 0.00000 -0.00032 -0.00032 2.07338 R31 2.07385 0.00014 0.00000 0.00130 0.00130 2.07515 R32 2.07360 0.00003 0.00000 0.00015 0.00015 2.07375 R33 2.07795 0.00001 0.00000 0.00015 0.00015 2.07810 R34 2.07315 0.00030 0.00000 0.00328 0.00328 2.07643 R35 2.07343 0.00023 0.00000 0.00161 0.00161 2.07504 R36 2.07403 0.00010 0.00000 0.00171 0.00171 2.07574 R37 2.07798 -0.00001 0.00000 0.00016 0.00016 2.07815 A1 1.98176 0.00029 0.00000 0.00747 0.00743 1.98919 A2 1.93113 -0.00002 0.00000 -0.00735 -0.00737 1.92375 A3 1.90248 -0.00008 0.00000 0.00156 0.00151 1.90400 A4 1.88929 -0.00030 0.00000 -0.01793 -0.01794 1.87135 A5 1.90271 -0.00001 0.00000 0.00434 0.00431 1.90702 A6 1.85182 0.00012 0.00000 0.01246 0.01250 1.86432 A7 1.97793 -0.00007 0.00000 -0.00241 -0.00241 1.97552 A8 1.90566 0.00002 0.00000 -0.00128 -0.00129 1.90437 A9 1.91056 0.00003 0.00000 0.00288 0.00289 1.91345 A10 1.90770 -0.00000 0.00000 -0.00082 -0.00082 1.90688 A11 1.90871 0.00003 0.00000 0.00083 0.00083 1.90955 A12 1.84881 -0.00000 0.00000 0.00101 0.00101 1.84983 A13 1.94796 0.00001 0.00000 0.00032 0.00032 1.94828 A14 1.93971 0.00001 0.00000 0.00060 0.00060 1.94032 A15 1.93833 -0.00000 0.00000 -0.00075 -0.00075 1.93759 A16 1.87927 -0.00001 0.00000 0.00007 0.00007 1.87933 A17 1.88025 -0.00001 0.00000 -0.00029 -0.00029 1.87997 A18 1.87519 -0.00001 0.00000 0.00003 0.00003 1.87522 A19 1.91493 0.00054 0.00000 0.02014 0.02020 1.93513 A20 1.90042 0.00018 0.00000 -0.00451 -0.00472 1.89570 A21 1.96420 -0.00101 0.00000 -0.02411 -0.02419 1.94000 A22 1.85247 -0.00019 0.00000 0.00562 0.00560 1.85807 A23 1.90814 0.00023 0.00000 0.00570 0.00585 1.91400 A24 1.92035 0.00030 0.00000 -0.00101 -0.00125 1.91910 A25 2.07152 0.00023 0.00000 0.00187 0.00193 2.07345 A26 1.93570 0.00001 0.00000 0.00043 0.00045 1.93615 A27 1.86964 -0.00074 0.00000 -0.03375 -0.03372 1.83592 A28 1.92906 -0.00015 0.00000 0.00680 0.00665 1.93571 A29 1.86345 0.00056 0.00000 0.01745 0.01734 1.88080 A30 1.76632 0.00007 0.00000 0.00696 0.00678 1.77309 A31 1.99557 0.00005 0.00000 0.01001 0.00994 2.00551 A32 2.11395 0.00001 0.00000 -0.00108 -0.00116 2.11279 A33 1.91936 0.00003 0.00000 0.00275 0.00284 1.92221 A34 1.98294 -0.00007 0.00000 0.00556 0.00545 1.98839 A35 1.60356 -0.00005 0.00000 -0.01442 -0.01442 1.58914 A36 1.75350 0.00003 0.00000 -0.01102 -0.01109 1.74241 A37 1.89293 -0.00011 0.00000 -0.00113 -0.00102 1.89192 A38 1.94447 0.00016 0.00000 0.01199 0.01183 1.95630 A39 1.95426 0.00017 0.00000 0.00375 0.00385 1.95811 A40 1.89059 -0.00006 0.00000 -0.00435 -0.00437 1.88622 A41 1.88212 0.00001 0.00000 -0.00389 -0.00398 1.87814 A42 1.89744 -0.00018 0.00000 -0.00709 -0.00712 1.89032 A43 1.27359 -0.00008 0.00000 0.02306 0.02310 1.29669 A44 2.09378 -0.00011 0.00000 -0.00110 -0.00110 2.09268 A45 1.95966 -0.00005 0.00000 0.00049 0.00050 1.96016 A46 1.89110 0.00002 0.00000 -0.00065 -0.00064 1.89046 A47 1.94276 -0.00015 0.00000 -0.00909 -0.00908 1.93368 A48 1.88623 -0.00013 0.00000 -0.00441 -0.00445 1.88178 A49 1.89377 0.00021 0.00000 0.00681 0.00681 1.90058 A50 1.88825 0.00011 0.00000 0.00720 0.00720 1.89545 A51 1.96907 0.00005 0.00000 0.00138 0.00138 1.97045 A52 1.92593 -0.00001 0.00000 -0.00199 -0.00199 1.92394 A53 1.92021 -0.00032 0.00000 -0.00680 -0.00681 1.91340 A54 1.88193 -0.00002 0.00000 0.00125 0.00125 1.88317 A55 1.88602 0.00015 0.00000 0.00242 0.00242 1.88845 A56 1.87782 0.00017 0.00000 0.00414 0.00414 1.88195 A57 1.91726 0.00004 0.00000 0.00032 0.00032 1.91758 A58 1.97142 -0.00004 0.00000 -0.00012 -0.00012 1.97130 A59 1.91525 -0.00004 0.00000 -0.00108 -0.00108 1.91416 A60 1.88861 -0.00001 0.00000 -0.00035 -0.00035 1.88826 A61 1.87904 0.00000 0.00000 0.00055 0.00055 1.87959 A62 1.88974 0.00005 0.00000 0.00073 0.00073 1.89047 A63 1.91411 0.00003 0.00000 -0.00285 -0.00287 1.91124 A64 1.92695 -0.00019 0.00000 -0.00779 -0.00780 1.91915 A65 1.97295 0.00005 0.00000 0.00567 0.00568 1.97863 A66 1.87841 0.00004 0.00000 0.00068 0.00065 1.87906 A67 1.88683 0.00004 0.00000 0.00477 0.00477 1.89160 A68 1.88170 0.00004 0.00000 -0.00039 -0.00038 1.88132 A69 0.75299 -0.00013 0.00000 0.00565 0.00552 0.75851 A70 2.93631 -0.00174 0.00000 -0.08517 -0.08514 2.85117 A71 2.91268 0.00044 0.00000 0.02352 0.02347 2.93615 D1 3.13292 0.00011 0.00000 0.01074 0.01074 -3.13952 D2 -1.01942 0.00007 0.00000 0.00711 0.00712 -1.01230 D3 0.99720 0.00010 0.00000 0.00921 0.00921 1.00642 D4 -1.02179 -0.00010 0.00000 -0.01282 -0.01281 -1.03461 D5 1.10905 -0.00014 0.00000 -0.01644 -0.01644 1.09261 D6 3.12567 -0.00011 0.00000 -0.01434 -0.01434 3.11133 D7 1.00820 -0.00001 0.00000 -0.00100 -0.00101 1.00719 D8 3.13904 -0.00005 0.00000 -0.00462 -0.00463 3.13441 D9 -1.12752 -0.00003 0.00000 -0.00252 -0.00253 -1.13005 D10 -1.12861 -0.00006 0.00000 -0.04975 -0.04980 -1.17841 D11 0.89187 0.00012 0.00000 -0.03443 -0.03447 0.85740 D12 3.02586 -0.00005 0.00000 -0.05497 -0.05489 2.97097 D13 3.00302 -0.00000 0.00000 -0.03216 -0.03222 2.97080 D14 -1.25968 0.00017 0.00000 -0.01683 -0.01689 -1.27657 D15 0.87430 0.00001 0.00000 -0.03738 -0.03731 0.83699 D16 0.99599 0.00002 0.00000 -0.03956 -0.03959 0.95640 D17 3.01647 0.00020 0.00000 -0.02424 -0.02426 2.99221 D18 -1.13273 0.00003 0.00000 -0.04479 -0.04468 -1.17741 D19 3.12946 -0.00001 0.00000 0.00798 0.00798 3.13745 D20 -1.05556 0.00000 0.00000 0.00870 0.00870 -1.04686 D21 1.03099 -0.00000 0.00000 0.00865 0.00865 1.03963 D22 0.99976 0.00002 0.00000 0.01187 0.01187 1.01163 D23 3.09792 0.00003 0.00000 0.01259 0.01258 3.11051 D24 -1.09871 0.00002 0.00000 0.01253 0.01253 -1.08618 D25 -1.01698 0.00001 0.00000 0.01065 0.01065 -1.00633 D26 1.08119 0.00002 0.00000 0.01137 0.01137 1.09255 D27 -3.11545 0.00001 0.00000 0.01131 0.01131 -3.10414 D28 -3.06650 -0.00027 0.00000 -0.15513 -0.15520 3.06148 D29 0.95536 -0.00028 0.00000 -0.16742 -0.16742 0.78795 D30 -0.95736 0.00002 0.00000 -0.15836 -0.15837 -1.11573 D31 1.08413 -0.00044 0.00000 -0.16860 -0.16865 0.91548 D32 -1.17720 -0.00045 0.00000 -0.18089 -0.18086 -1.35806 D33 -3.08992 -0.00015 0.00000 -0.17183 -0.17182 3.02145 D34 -0.94381 -0.00052 0.00000 -0.17810 -0.17812 -1.12193 D35 3.07805 -0.00052 0.00000 -0.19040 -0.19033 2.88772 D36 1.16533 -0.00022 0.00000 -0.18133 -0.18129 0.98404 D37 -2.97154 -0.00014 0.00000 0.01701 0.01699 -2.95454 D38 0.83551 -0.00009 0.00000 -0.00750 -0.00757 0.82794 D39 -1.19670 -0.00016 0.00000 0.00595 0.00593 -1.19077 D40 -0.70718 -0.00006 0.00000 0.02636 0.02638 -0.68080 D41 3.09986 -0.00001 0.00000 0.00185 0.00182 3.10168 D42 1.06765 -0.00008 0.00000 0.01530 0.01531 1.08297 D43 1.19936 0.00023 0.00000 0.04624 0.04630 1.24566 D44 -1.27678 0.00028 0.00000 0.02174 0.02174 -1.25504 D45 2.97420 0.00021 0.00000 0.03519 0.03523 3.00943 D46 -1.59567 -0.00000 0.00000 0.08797 0.08797 -1.50770 D47 0.71129 -0.00008 0.00000 0.06936 0.06917 0.78045 D48 2.71863 0.00023 0.00000 0.09777 0.09796 2.81659 D49 1.10748 0.00003 0.00000 -0.03007 -0.03004 1.07744 D50 -3.09642 -0.00002 0.00000 -0.02894 -0.02894 -3.12536 D51 -0.96724 -0.00001 0.00000 -0.02680 -0.02678 -0.99402 D52 -1.37305 0.00004 0.00000 -0.05599 -0.05597 -1.42902 D53 0.70623 -0.00001 0.00000 -0.05486 -0.05487 0.65136 D54 2.83541 -0.00000 0.00000 -0.05272 -0.05271 2.78270 D55 -3.06125 0.00009 0.00000 -0.03611 -0.03599 -3.09724 D56 -0.98197 0.00005 0.00000 -0.03498 -0.03489 -1.01686 D57 1.14721 0.00005 0.00000 -0.03284 -0.03273 1.11448 D58 1.80758 0.00003 0.00000 0.00059 0.00065 1.80823 D59 -2.43733 0.00007 0.00000 0.00596 0.00595 -2.43138 D60 -0.44009 -0.00001 0.00000 0.00719 0.00730 -0.43279 D61 -0.77841 -0.00011 0.00000 0.00335 0.00367 -0.77474 D62 -2.85951 -0.00008 0.00000 0.00501 0.00520 -2.85431 D63 1.37747 0.00008 0.00000 0.01609 0.01625 1.39373 D64 0.64995 -0.00013 0.00000 -0.01741 -0.01725 0.63270 D65 0.97491 0.00010 0.00000 -0.07390 -0.07388 0.90103 D66 3.05681 -0.00008 0.00000 -0.07950 -0.07952 2.97730 D67 -1.15215 -0.00002 0.00000 -0.07648 -0.07647 -1.22862 D68 3.12270 -0.00007 0.00000 -0.00315 -0.00315 3.11954 D69 -1.05419 -0.00007 0.00000 -0.00203 -0.00203 -1.05622 D70 1.01520 -0.00007 0.00000 -0.00237 -0.00237 1.01283 D71 1.03795 0.00002 0.00000 0.00025 0.00024 1.03819 D72 -3.13893 0.00002 0.00000 0.00137 0.00136 -3.13757 D73 -1.06954 0.00002 0.00000 0.00103 0.00103 -1.06852 D74 -1.00575 -0.00015 0.00000 -0.00954 -0.00953 -1.01528 D75 1.10055 -0.00014 0.00000 -0.00841 -0.00841 1.09214 D76 -3.11324 -0.00015 0.00000 -0.00876 -0.00875 -3.12199 D77 1.04220 -0.00003 0.00000 -0.02572 -0.02572 1.01648 D78 -3.13068 -0.00004 0.00000 -0.02602 -0.02602 3.12648 D79 -1.02037 -0.00003 0.00000 -0.02593 -0.02594 -1.04631 D80 -3.11343 -0.00015 0.00000 -0.02813 -0.02812 -3.14155 D81 -1.00313 -0.00016 0.00000 -0.02843 -0.02842 -1.03155 D82 1.10718 -0.00016 0.00000 -0.02835 -0.02834 1.07884 D83 -1.06617 0.00008 0.00000 -0.01860 -0.01860 -1.08477 D84 1.04413 0.00007 0.00000 -0.01890 -0.01890 1.02523 D85 -3.12875 0.00007 0.00000 -0.01881 -0.01882 3.13562 D86 -0.97747 0.00006 0.00000 0.04471 0.04470 -0.93277 D87 1.08950 0.00001 0.00000 0.03904 0.03905 1.12855 D88 -3.08429 -0.00004 0.00000 0.03684 0.03684 -3.04745 D89 3.14086 0.00008 0.00000 0.04540 0.04542 -3.09691 D90 -1.07535 0.00003 0.00000 0.03974 0.03977 -1.03558 D91 1.03404 -0.00002 0.00000 0.03754 0.03756 1.07160 D92 1.09845 0.00007 0.00000 0.04305 0.04302 1.14148 D93 -3.11776 0.00002 0.00000 0.03738 0.03738 -3.08038 D94 -1.00836 -0.00003 0.00000 0.03519 0.03516 -0.97320 Item Value Threshold Converged? Maximum Force 0.001735 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.594346 0.001800 NO RMS Displacement 0.163991 0.001200 NO Predicted change in Energy=-5.773434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188070 -0.119379 -0.294391 2 6 0 0.663227 0.053080 1.153089 3 6 0 2.185666 -0.043834 1.304262 4 1 0 2.497441 0.087145 2.347545 5 1 0 2.556242 -1.019687 0.965730 6 1 0 2.690245 0.725174 0.705975 7 1 0 0.322629 1.028596 1.530136 8 1 0 0.183515 -0.703060 1.792167 9 6 0 -1.333940 -0.022631 -0.466804 10 1 0 -1.838371 -0.876654 0.012556 11 1 0 -1.689322 0.880155 0.051408 12 6 0 -1.719254 0.038676 -1.946312 13 6 0 -3.115155 0.031227 -2.300613 14 1 0 -3.317968 -0.107219 -3.359547 15 6 0 -4.096894 0.932503 -1.604435 16 1 0 -3.802615 1.977310 -1.791235 17 1 0 -5.114833 0.795651 -1.975773 18 1 0 -4.102658 0.779235 -0.523732 19 1 0 -1.163468 -0.708650 -2.527693 20 1 0 0.637484 0.650439 -0.935712 21 1 0 0.535589 -1.093047 -0.674005 22 1 0 -1.226938 1.099144 -2.367332 23 8 0 -0.207531 2.092658 -2.756309 24 6 0 -0.507918 3.442875 -2.712154 25 6 0 -1.095178 3.870880 -1.341903 26 1 0 -1.316848 4.946598 -1.288611 27 1 0 -2.025088 3.324590 -1.140287 28 1 0 -0.382326 3.627587 -0.542823 29 6 0 0.803730 4.242039 -2.937313 30 1 0 1.249022 3.964164 -3.901025 31 1 0 0.648760 5.330736 -2.931943 32 1 0 1.528658 3.992560 -2.150169 33 6 0 -1.515801 3.820034 -3.830935 34 1 0 -1.130468 3.480174 -4.801378 35 1 0 -2.475159 3.313956 -3.657531 36 1 0 -1.712401 4.900134 -3.894894 37 35 0 -4.083344 -2.098754 -1.791616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533203 0.000000 3 C 2.559646 1.532992 0.000000 4 H 3.515064 2.189116 1.096722 0.000000 5 H 2.829611 2.183904 1.097369 1.771425 0.000000 6 H 2.823983 2.181839 1.097233 1.771724 1.769172 7 H 2.159827 1.099911 2.161488 2.506849 3.082700 8 H 2.166663 1.100132 2.163616 2.507413 2.532406 9 C 1.534796 2.572636 3.940145 4.755217 4.263776 10 H 2.184981 2.902277 4.307547 5.018003 4.499069 11 H 2.154819 2.726214 4.175995 4.840465 4.740275 12 C 2.528183 3.909310 5.081480 6.018312 5.280150 13 C 3.867675 5.119053 6.410886 7.287643 6.628587 14 H 4.656998 6.019925 7.214230 8.150317 7.351664 15 C 4.602563 5.571003 6.991732 7.734212 7.394661 16 H 4.749970 5.684668 7.037516 7.771289 7.551020 17 H 5.637828 6.612652 8.047400 8.782926 8.413875 18 H 4.389811 5.104183 6.600153 7.230804 7.056597 19 H 2.676104 4.179138 5.132500 6.148454 5.112435 20 H 1.098128 2.172692 2.810047 3.815301 3.175915 21 H 1.101320 2.160595 2.781572 3.790974 2.603296 22 H 2.790005 4.130416 5.141290 6.093046 5.469113 23 O 3.333264 4.494607 5.174962 6.114596 5.583790 24 C 4.361150 5.272797 5.961890 6.774486 6.544491 25 C 4.320436 4.888002 5.752487 6.390273 6.525004 26 H 5.377488 5.816280 6.625331 7.168314 7.461866 27 H 4.180255 4.815536 5.920519 6.565005 6.655572 28 H 3.798266 4.092236 4.846198 5.402038 5.701585 29 C 5.136734 5.856492 6.186228 6.932642 6.781652 30 H 5.550563 6.417460 6.635990 7.458850 7.087517 31 H 6.072287 6.673931 7.013810 7.667194 7.691438 32 H 4.706287 5.213444 5.353246 6.034919 5.990608 33 C 5.561411 6.616540 7.416238 8.259188 7.938037 34 H 5.916778 7.100563 7.790650 8.705256 8.191466 35 H 5.494660 6.604911 7.590615 8.438010 8.091354 36 H 6.463043 7.390512 8.165107 8.936200 8.768766 37 Br 4.940100 5.985951 7.287499 8.075738 7.269900 6 7 8 9 10 6 H 0.000000 7 H 2.525254 0.000000 8 H 3.082752 1.756885 0.000000 9 C 4.257779 2.799476 2.805103 0.000000 10 H 4.853354 3.256217 2.699106 1.101632 0.000000 11 H 4.430924 2.501324 3.007380 1.099938 1.763548 12 C 5.191299 4.151496 4.259921 1.530088 2.165452 13 C 6.574481 5.242876 5.307660 2.557047 2.793775 14 H 7.302052 6.201051 6.257441 3.508773 3.761957 15 C 7.172603 5.419129 5.703848 3.136942 3.314911 16 H 7.068319 5.380447 5.992862 3.442127 3.906025 17 H 8.253241 6.473922 6.672032 4.152316 4.181538 18 H 6.903522 4.885051 5.092334 2.883059 2.855970 19 H 5.231019 4.657519 4.524995 2.178748 2.633739 20 H 2.629553 2.514467 3.078859 2.135277 3.059589 21 H 3.138919 3.066751 2.521517 2.164223 2.480701 22 H 4.992934 4.194806 4.747499 2.209487 3.153013 23 O 4.717471 4.448249 5.353279 3.314375 4.375279 24 C 5.412739 4.951321 6.160825 4.211133 5.277545 25 C 5.330918 4.282215 5.690200 3.997778 4.992592 26 H 6.152690 5.097447 6.607641 5.036755 5.989598 27 H 5.692101 4.232556 5.449696 3.483555 4.360546 28 H 4.407288 3.398364 4.952460 3.772988 4.766204 29 C 5.403778 5.524109 6.870709 5.372193 6.471742 30 H 5.813142 6.242858 7.438462 5.861748 6.948498 31 H 6.213961 6.206845 7.677263 6.218243 7.306681 32 H 4.492511 4.876909 6.276964 5.210561 6.302659 33 C 6.917552 6.317677 7.413861 5.110433 6.077447 34 H 7.246986 6.943328 7.918386 5.576700 6.531236 35 H 7.240399 6.321581 7.273526 4.755621 5.606804 36 H 7.614563 6.968580 8.205665 6.010711 6.975336 37 Br 7.752035 6.342473 5.744350 3.691157 3.128654 11 12 13 14 15 11 H 0.000000 12 C 2.167918 0.000000 13 C 2.878486 1.440183 0.000000 14 H 3.906662 2.138786 1.087033 0.000000 15 C 2.922492 2.563002 1.503587 2.183613 0.000000 16 H 3.010828 2.850043 2.125866 2.653252 1.101416 17 H 3.981297 3.479057 2.165313 2.441051 1.092163 18 H 2.482973 2.872764 2.166099 3.073009 1.091533 19 H 3.074505 1.097906 2.099539 2.386540 3.485796 20 H 2.537953 2.636243 4.040876 4.700492 4.789686 21 H 3.061043 2.825576 4.151841 4.799364 5.140861 22 H 2.472258 1.242669 2.170314 2.610021 2.974295 23 O 3.398403 2.675864 3.593249 3.857224 4.218995 24 C 3.949750 3.693565 4.313513 4.573693 4.517716 25 C 3.352426 3.929449 4.443239 4.983669 4.208715 26 H 4.297714 4.968119 5.330941 5.816728 4.892991 27 H 2.740098 3.397123 3.657984 4.286486 3.198421 28 H 3.099957 4.078902 4.846853 5.522744 4.710469 29 C 5.142959 5.001579 5.787399 6.006890 6.061824 30 H 5.810912 5.295377 6.088953 6.142211 6.560801 31 H 5.845912 5.880890 6.530730 6.744563 6.605147 32 H 4.988929 5.120908 6.105719 6.462242 6.427178 33 C 4.872945 4.229878 4.388038 4.346646 4.467347 34 H 5.533710 4.510209 4.699792 4.442232 5.050818 35 H 4.505237 3.771886 3.609312 3.536037 3.537874 36 H 5.633299 5.237442 5.311846 5.285643 5.164698 37 Br 4.242874 3.190840 2.394429 2.647720 3.037061 16 17 18 19 20 16 H 0.000000 17 H 1.775469 0.000000 18 H 1.769739 1.770083 0.000000 19 H 3.836906 4.263898 3.855969 0.000000 20 H 4.712429 5.847390 4.759754 2.761331 0.000000 21 H 5.430959 6.098283 5.004134 2.543760 1.765961 22 H 2.781578 3.919331 3.430884 1.816001 2.393103 23 O 3.724151 5.135473 4.677766 2.968738 2.471563 24 C 3.721693 5.364114 4.980595 4.207009 3.502198 25 C 3.334325 5.100633 4.390058 4.731052 3.679449 26 H 3.904912 5.668090 5.070768 5.791431 4.732963 27 H 2.323467 4.079227 3.342943 4.351357 3.779183 28 H 3.997539 5.698230 4.685546 4.832477 3.171401 29 C 5.259364 6.916035 6.472173 5.342937 4.115050 30 H 5.823902 7.365101 7.084515 5.435194 4.488633 31 H 5.688710 7.395963 7.006541 6.318368 5.088246 32 H 5.710739 7.374729 6.684495 5.430603 3.665907 33 C 3.575686 5.053865 5.184196 4.725628 4.802633 34 H 4.296502 5.573677 5.867473 4.766233 5.106509 35 H 2.651758 4.017219 4.346753 4.379318 4.918452 36 H 4.163805 5.666247 5.836084 5.799054 5.686706 37 Br 4.085720 3.078224 3.144952 3.316606 5.529634 21 22 23 24 25 21 H 0.000000 22 H 3.283224 0.000000 23 O 3.877749 1.475657 0.000000 24 C 5.081097 2.475675 1.383932 0.000000 25 C 5.267453 2.958274 2.439372 1.551016 0.000000 26 H 6.347171 3.996827 3.395541 2.223066 1.099613 27 H 5.127378 2.663699 2.726297 2.187821 1.097185 28 H 4.810838 3.230360 2.699274 2.180799 1.098124 29 C 5.801518 3.785008 2.382278 1.552347 2.507776 30 H 6.041360 4.085453 2.633335 2.184489 3.471754 31 H 6.809999 4.662982 3.353987 2.224911 2.775018 32 H 5.387825 4.001541 2.644123 2.183031 2.748202 33 C 6.189732 3.103034 2.418722 1.552337 2.524835 34 H 6.381639 3.406346 2.638052 2.180325 3.481647 35 H 6.114549 2.850976 2.728719 2.186412 2.752571 36 H 7.165599 4.125124 3.382740 2.230080 2.821009 37 Br 4.857473 4.326321 5.789689 6.658882 6.690883 26 27 28 29 30 26 H 0.000000 27 H 1.776095 0.000000 28 H 1.780259 1.774102 0.000000 29 C 2.776954 3.474655 2.741871 0.000000 30 H 3.791249 4.330187 3.748613 1.097379 0.000000 31 H 2.590698 3.792639 3.109944 1.099685 1.779594 32 H 3.122399 3.754352 2.523614 1.098797 1.773273 33 C 2.787856 2.782881 3.483315 2.521284 2.769464 34 H 3.811124 3.772020 4.326284 2.792186 2.589760 35 H 3.101449 2.557185 3.765597 3.482983 3.788348 36 H 2.636537 3.188725 3.824245 2.771456 3.105818 37 Br 7.585743 5.837235 6.931667 8.087137 8.345221 31 32 33 34 35 31 H 0.000000 32 H 1.782163 0.000000 33 C 2.788500 3.481877 0.000000 34 H 3.175692 3.789776 1.098064 0.000000 35 H 3.788502 4.331651 1.098432 1.773191 0.000000 36 H 2.586073 3.791071 1.099708 1.782315 1.775979 37 Br 8.882031 8.290190 6.766325 6.993038 5.946876 36 37 36 H 0.000000 37 Br 7.683071 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604304 2.242129 -0.330585 2 6 0 -0.998241 3.412922 0.577583 3 6 0 -1.908782 4.433790 -0.114378 4 1 0 -2.177848 5.256938 0.558549 5 1 0 -1.418893 4.869382 -0.994427 6 1 0 -2.839612 3.963389 -0.455259 7 1 0 -1.506132 3.020714 1.470904 8 1 0 -0.092051 3.919200 0.941994 9 6 0 0.305413 1.207236 0.345440 10 1 0 1.296972 1.636720 0.559794 11 1 0 -0.133166 0.935561 1.316884 12 6 0 0.462401 -0.041799 -0.524294 13 6 0 1.363609 -1.078964 -0.092740 14 1 0 1.567073 -1.846684 -0.834932 15 6 0 1.338663 -1.589248 1.321389 16 1 0 0.347927 -2.030006 1.514498 17 1 0 2.092119 -2.361087 1.492824 18 1 0 1.492971 -0.791556 2.050306 19 1 0 0.650713 0.230296 -1.571146 20 1 0 -1.501275 1.710616 -0.675293 21 1 0 -0.102394 2.635721 -1.228404 22 1 0 -0.676269 -0.534358 -0.595297 23 8 0 -2.105451 -0.671732 -0.936080 24 6 0 -2.934615 -1.439139 -0.136804 25 6 0 -2.834996 -1.048609 1.360932 26 1 0 -3.506483 -1.637636 2.002259 27 1 0 -1.809598 -1.193389 1.723440 28 1 0 -3.087991 0.012982 1.482983 29 6 0 -4.400817 -1.208160 -0.591423 30 1 0 -4.509421 -1.475013 -1.650307 31 1 0 -5.127003 -1.797281 -0.012720 32 1 0 -4.657334 -0.144839 -0.487012 33 6 0 -2.601764 -2.948003 -0.286094 34 1 0 -2.624546 -3.225138 -1.348366 35 1 0 -1.588675 -3.147353 0.088689 36 1 0 -3.296568 -3.603876 0.258366 37 35 0 3.626620 -0.305211 -0.208396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5341290 0.2565107 0.1875914 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1134.8107776717 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999938 -0.011092 -0.000748 -0.000549 Ang= -1.28 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= 21083403. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1022. Iteration 1 A*A^-1 deviation from orthogonality is 4.86D-15 for 2245 870. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1324. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-14 for 2023 1992. Error on total polarization charges = 0.01024 SCF Done: E(RB3LYP) = -3080.64284810 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0068 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 0.000161870 0.000178444 0.000680820 2 6 0.000052376 -0.000311961 -0.000006243 3 6 -0.000131365 -0.000001621 0.000096098 4 1 -0.000005341 -0.000025639 -0.000004329 5 1 -0.000035383 -0.000056218 0.000016589 6 1 -0.000025226 -0.000050197 -0.000033998 7 1 0.000000554 0.000018486 0.000025772 8 1 -0.000017433 -0.000025247 0.000028154 9 6 0.000006665 0.000706314 0.000105025 10 1 0.000599095 -0.000275961 -0.000001583 11 1 -0.000219647 -0.000241119 -0.000392882 12 6 -0.001528295 -0.001296522 0.000524573 13 6 -0.000391965 -0.001475106 -0.000504141 14 1 0.000384311 0.000404090 -0.000371711 15 6 -0.000988808 0.002563556 0.000427344 16 1 -0.000150572 -0.000288953 -0.000148976 17 1 0.000202381 -0.000647619 -0.000514969 18 1 0.000738218 0.000064143 0.001111361 19 1 -0.000318983 -0.000048380 -0.000120910 20 1 0.000497929 -0.000413555 0.001305399 21 1 0.000030411 0.000163119 -0.000292083 22 1 0.001136697 0.000492446 -0.000544166 23 8 -0.000085439 -0.000329380 -0.000378466 24 6 0.001186746 0.000468283 -0.000498645 25 6 -0.000031826 -0.000427829 -0.000061251 26 1 0.000135213 -0.000032320 0.000060967 27 1 0.000072985 0.000134019 0.000270048 28 1 -0.000797525 0.000164215 -0.000276946 29 6 0.000143957 -0.000132438 -0.000090206 30 1 -0.000103191 -0.000027574 -0.000033152 31 1 0.000073275 -0.000018471 0.000115224 32 1 -0.000537950 0.000236004 -0.000720603 33 6 -0.000488175 -0.000109604 0.000300125 34 1 -0.000218652 0.000468773 0.000516640 35 1 0.000071553 0.000171875 -0.000461220 36 1 0.000017998 0.000020428 0.000037161 37 35 0.000563544 -0.000018483 -0.000164819 ------------------------------------------------------------------- Cartesian Forces: Max 0.002563556 RMS 0.000514129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005222991 RMS 0.000747442 Search for a saddle point. Step number 30 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 22 23 24 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 --- -0.03079 0.00088 0.00178 0.00235 0.00265 Eigenvalues --- 0.00289 0.00364 0.00624 0.00709 0.00867 Eigenvalues --- 0.01194 0.02113 0.02238 0.02746 0.03083 Eigenvalues --- 0.03304 0.03343 0.03590 0.03811 0.03987 Eigenvalues --- 0.03997 0.04050 0.04184 0.04374 0.04562 Eigenvalues --- 0.04572 0.04581 0.04626 0.04716 0.04722 Eigenvalues --- 0.04807 0.04870 0.04898 0.05385 0.06032 Eigenvalues --- 0.06283 0.06443 0.06673 0.06873 0.07153 Eigenvalues --- 0.07407 0.07564 0.07766 0.08424 0.09788 Eigenvalues --- 0.09961 0.11019 0.11412 0.11743 0.11970 Eigenvalues --- 0.12221 0.12376 0.12461 0.12499 0.12804 Eigenvalues --- 0.13321 0.13558 0.13644 0.14124 0.14396 Eigenvalues --- 0.14590 0.15829 0.16082 0.16170 0.17298 Eigenvalues --- 0.17422 0.18026 0.18561 0.20195 0.21108 Eigenvalues --- 0.22739 0.24323 0.24437 0.25679 0.27864 Eigenvalues --- 0.28451 0.29519 0.31310 0.31946 0.32279 Eigenvalues --- 0.32430 0.32677 0.32728 0.32750 0.32944 Eigenvalues --- 0.33040 0.33162 0.33178 0.33274 0.33309 Eigenvalues --- 0.33347 0.33469 0.33525 0.33538 0.33717 Eigenvalues --- 0.33862 0.33937 0.34047 0.34188 0.34292 Eigenvalues --- 0.34480 0.38779 0.44829 0.79670 1.65821 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.69529 -0.40646 -0.39292 0.13404 0.11913 D44 R14 A44 D61 D38 1 0.10868 0.10406 0.10372 0.09989 0.09153 RFO step: Lambda0=4.936222316D-06 Lambda=-9.98624620D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10007332 RMS(Int)= 0.00171351 Iteration 2 RMS(Cart)= 0.00309957 RMS(Int)= 0.00008396 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00008394 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89733 -0.00006 0.00000 0.00027 0.00027 2.89760 R2 2.90034 0.00080 0.00000 -0.00024 -0.00024 2.90010 R3 2.07516 -0.00085 0.00000 -0.00084 -0.00084 2.07432 R4 2.08119 -0.00003 0.00000 -0.00010 -0.00010 2.08109 R5 2.89694 -0.00013 0.00000 -0.00056 -0.00056 2.89637 R6 2.07853 0.00002 0.00000 0.00002 0.00002 2.07855 R7 2.07895 0.00004 0.00000 -0.00000 -0.00000 2.07895 R8 2.07250 -0.00001 0.00000 -0.00007 -0.00007 2.07243 R9 2.07373 0.00004 0.00000 0.00008 0.00008 2.07380 R10 2.07347 -0.00003 0.00000 -0.00005 -0.00005 2.07342 R11 2.08178 -0.00006 0.00000 0.00022 0.00022 2.08200 R12 2.07858 -0.00032 0.00000 -0.00099 -0.00099 2.07759 R13 2.89145 0.00163 0.00000 0.00146 0.00146 2.89291 R14 2.72155 -0.00030 0.00000 0.00378 0.00378 2.72533 R15 2.07474 -0.00006 0.00000 0.00031 0.00031 2.07505 R16 2.34830 0.00176 0.00000 0.01181 0.01181 2.36011 R17 2.05419 0.00024 0.00000 0.00095 0.00095 2.05514 R18 2.84137 0.00111 0.00000 0.00260 0.00253 2.84389 R19 4.52481 -0.00066 0.00000 -0.02837 -0.02815 4.49666 R20 2.08137 -0.00029 0.00000 -0.00128 -0.00128 2.08009 R21 2.06389 0.00007 0.00000 0.00013 0.00013 2.06402 R22 2.06270 0.00086 0.00000 0.00324 0.00344 2.06614 R23 5.94310 0.00059 0.00000 0.08173 0.08154 6.02464 R24 2.78859 0.00035 0.00000 -0.00370 -0.00370 2.78489 R25 2.61525 0.00101 0.00000 0.00134 0.00134 2.61659 R26 2.93099 0.00021 0.00000 0.00121 0.00121 2.93221 R27 2.93351 -0.00022 0.00000 -0.00168 -0.00168 2.93183 R28 2.93349 0.00024 0.00000 0.00130 0.00130 2.93479 R29 2.07797 -0.00006 0.00000 -0.00004 -0.00004 2.07793 R30 2.07338 -0.00008 0.00000 0.00003 0.00003 2.07340 R31 2.07515 -0.00075 0.00000 -0.00133 -0.00133 2.07382 R32 2.07375 -0.00001 0.00000 0.00004 0.00004 2.07379 R33 2.07810 -0.00002 0.00000 -0.00009 -0.00009 2.07802 R34 2.07643 -0.00092 0.00000 -0.00277 -0.00277 2.07366 R35 2.07504 -0.00068 0.00000 -0.00152 -0.00152 2.07352 R36 2.07574 -0.00022 0.00000 -0.00088 -0.00088 2.07485 R37 2.07815 0.00002 0.00000 0.00007 0.00007 2.07822 A1 1.98919 -0.00047 0.00000 -0.00479 -0.00479 1.98440 A2 1.92375 -0.00040 0.00000 -0.00178 -0.00177 1.92199 A3 1.90400 0.00007 0.00000 -0.00025 -0.00026 1.90374 A4 1.87135 0.00104 0.00000 0.00895 0.00895 1.88030 A5 1.90702 -0.00012 0.00000 -0.00052 -0.00053 1.90649 A6 1.86432 -0.00010 0.00000 -0.00134 -0.00135 1.86298 A7 1.97552 -0.00010 0.00000 0.00064 0.00064 1.97616 A8 1.90437 0.00003 0.00000 0.00025 0.00025 1.90463 A9 1.91345 0.00005 0.00000 -0.00106 -0.00106 1.91238 A10 1.90688 0.00013 0.00000 0.00058 0.00058 1.90746 A11 1.90955 -0.00007 0.00000 -0.00041 -0.00041 1.90914 A12 1.84983 -0.00002 0.00000 -0.00005 -0.00005 1.84978 A13 1.94828 0.00002 0.00000 -0.00014 -0.00014 1.94814 A14 1.94032 -0.00008 0.00000 -0.00068 -0.00068 1.93963 A15 1.93759 -0.00000 0.00000 0.00058 0.00058 1.93817 A16 1.87933 0.00001 0.00000 -0.00012 -0.00012 1.87922 A17 1.87997 0.00003 0.00000 0.00028 0.00028 1.88024 A18 1.87522 0.00003 0.00000 0.00010 0.00010 1.87532 A19 1.93513 -0.00202 0.00000 -0.01155 -0.01151 1.92363 A20 1.89570 -0.00075 0.00000 -0.00076 -0.00084 1.89485 A21 1.94000 0.00446 0.00000 0.01839 0.01838 1.95838 A22 1.85807 0.00081 0.00000 0.00101 0.00098 1.85905 A23 1.91400 -0.00159 0.00000 -0.00796 -0.00790 1.90610 A24 1.91910 -0.00109 0.00000 0.00017 0.00010 1.91921 A25 2.07345 -0.00173 0.00000 -0.00981 -0.00977 2.06368 A26 1.93615 0.00020 0.00000 0.00203 0.00197 1.93812 A27 1.83592 0.00326 0.00000 0.02436 0.02437 1.86029 A28 1.93571 0.00069 0.00000 -0.00362 -0.00372 1.93199 A29 1.88080 -0.00180 0.00000 -0.00251 -0.00249 1.87831 A30 1.77309 -0.00036 0.00000 -0.00881 -0.00887 1.76422 A31 2.00551 0.00001 0.00000 -0.00653 -0.00658 1.99893 A32 2.11279 -0.00003 0.00000 -0.00110 -0.00121 2.11159 A33 1.92221 -0.00059 0.00000 -0.00621 -0.00599 1.91622 A34 1.98839 0.00002 0.00000 -0.00239 -0.00237 1.98602 A35 1.58914 0.00027 0.00000 0.01049 0.01042 1.59956 A36 1.74241 0.00039 0.00000 0.01248 0.01234 1.75475 A37 1.89192 0.00032 0.00000 -0.00079 -0.00057 1.89135 A38 1.95630 -0.00085 0.00000 -0.00634 -0.00662 1.94968 A39 1.95811 -0.00055 0.00000 -0.00095 -0.00085 1.95725 A40 1.88622 0.00019 0.00000 -0.00081 -0.00083 1.88540 A41 1.87814 0.00018 0.00000 0.00440 0.00425 1.88239 A42 1.89032 0.00077 0.00000 0.00489 0.00497 1.89529 A43 1.29669 0.00017 0.00000 -0.03527 -0.03524 1.26145 A44 2.09268 -0.00073 0.00000 -0.01415 -0.01415 2.07853 A45 1.96016 -0.00039 0.00000 -0.00234 -0.00235 1.95781 A46 1.89046 -0.00007 0.00000 0.00152 0.00153 1.89198 A47 1.93368 0.00079 0.00000 0.00397 0.00397 1.93765 A48 1.88178 0.00084 0.00000 0.00665 0.00664 1.88843 A49 1.90058 -0.00064 0.00000 -0.00395 -0.00394 1.89664 A50 1.89545 -0.00053 0.00000 -0.00592 -0.00591 1.88954 A51 1.97045 -0.00012 0.00000 0.00021 0.00021 1.97066 A52 1.92394 0.00035 0.00000 0.00367 0.00367 1.92761 A53 1.91340 0.00047 0.00000 0.00119 0.00119 1.91459 A54 1.88317 -0.00011 0.00000 -0.00138 -0.00138 1.88179 A55 1.88845 -0.00021 0.00000 -0.00074 -0.00074 1.88771 A56 1.88195 -0.00041 0.00000 -0.00324 -0.00324 1.87871 A57 1.91758 -0.00016 0.00000 -0.00103 -0.00103 1.91655 A58 1.97130 0.00008 0.00000 0.00033 0.00033 1.97164 A59 1.91416 0.00013 0.00000 0.00184 0.00184 1.91600 A60 1.88826 0.00005 0.00000 0.00009 0.00009 1.88835 A61 1.87959 0.00001 0.00000 -0.00105 -0.00105 1.87854 A62 1.89047 -0.00010 0.00000 -0.00026 -0.00026 1.89020 A63 1.91124 0.00007 0.00000 0.00174 0.00173 1.91297 A64 1.91915 0.00067 0.00000 0.00468 0.00468 1.92382 A65 1.97863 -0.00024 0.00000 -0.00268 -0.00268 1.97595 A66 1.87906 -0.00024 0.00000 -0.00109 -0.00110 1.87796 A67 1.89160 -0.00009 0.00000 -0.00306 -0.00306 1.88853 A68 1.88132 -0.00018 0.00000 0.00035 0.00035 1.88166 A69 0.75851 0.00013 0.00000 -0.01065 -0.01085 0.74766 A70 2.85117 0.00522 0.00000 0.04300 0.04301 2.89418 A71 2.93615 -0.00005 0.00000 -0.00994 -0.00999 2.92616 D1 -3.13952 -0.00055 0.00000 -0.00941 -0.00941 3.13426 D2 -1.01230 -0.00044 0.00000 -0.00804 -0.00804 -1.02035 D3 1.00642 -0.00042 0.00000 -0.00855 -0.00855 0.99787 D4 -1.03461 0.00018 0.00000 -0.00243 -0.00243 -1.03704 D5 1.09261 0.00029 0.00000 -0.00107 -0.00107 1.09154 D6 3.11133 0.00031 0.00000 -0.00157 -0.00157 3.10976 D7 1.00719 -0.00013 0.00000 -0.00523 -0.00523 1.00197 D8 3.13441 -0.00001 0.00000 -0.00386 -0.00386 3.13055 D9 -1.13005 0.00001 0.00000 -0.00437 -0.00437 -1.13442 D10 -1.17841 0.00056 0.00000 0.02928 0.02925 -1.14916 D11 0.85740 -0.00005 0.00000 0.02348 0.02347 0.88087 D12 2.97097 0.00091 0.00000 0.03472 0.03474 3.00571 D13 2.97080 0.00062 0.00000 0.02817 0.02816 2.99896 D14 -1.27657 0.00001 0.00000 0.02238 0.02238 -1.25419 D15 0.83699 0.00096 0.00000 0.03362 0.03365 0.87064 D16 0.95640 0.00024 0.00000 0.02523 0.02521 0.98161 D17 2.99221 -0.00037 0.00000 0.01944 0.01943 3.01164 D18 -1.17741 0.00059 0.00000 0.03068 0.03070 -1.14671 D19 3.13745 0.00006 0.00000 0.00845 0.00845 -3.13729 D20 -1.04686 0.00002 0.00000 0.00774 0.00774 -1.03912 D21 1.03963 0.00000 0.00000 0.00779 0.00779 1.04743 D22 1.01163 -0.00000 0.00000 0.00727 0.00727 1.01890 D23 3.11051 -0.00004 0.00000 0.00656 0.00656 3.11707 D24 -1.08618 -0.00005 0.00000 0.00661 0.00661 -1.07957 D25 -1.00633 -0.00001 0.00000 0.00722 0.00722 -0.99910 D26 1.09255 -0.00004 0.00000 0.00651 0.00651 1.09907 D27 -3.10414 -0.00006 0.00000 0.00657 0.00657 -3.09757 D28 3.06148 -0.00060 0.00000 -0.00169 -0.00172 3.05976 D29 0.78795 -0.00015 0.00000 0.01109 0.01110 0.79904 D30 -1.11573 -0.00145 0.00000 0.00822 0.00819 -1.10754 D31 0.91548 0.00006 0.00000 0.00602 0.00601 0.92149 D32 -1.35806 0.00050 0.00000 0.01880 0.01883 -1.33923 D33 3.02145 -0.00080 0.00000 0.01593 0.01592 3.03737 D34 -1.12193 0.00063 0.00000 0.00936 0.00937 -1.11256 D35 2.88772 0.00108 0.00000 0.02215 0.02219 2.90991 D36 0.98404 -0.00022 0.00000 0.01928 0.01927 1.00332 D37 -2.95454 0.00078 0.00000 -0.00142 -0.00142 -2.95596 D38 0.82794 0.00079 0.00000 0.01566 0.01560 0.84354 D39 -1.19077 0.00078 0.00000 0.00471 0.00474 -1.18603 D40 -0.68080 0.00012 0.00000 -0.01166 -0.01161 -0.69241 D41 3.10168 0.00013 0.00000 0.00543 0.00540 3.10709 D42 1.08297 0.00012 0.00000 -0.00552 -0.00545 1.07751 D43 1.24566 -0.00091 0.00000 -0.02507 -0.02507 1.22059 D44 -1.25504 -0.00091 0.00000 -0.00798 -0.00806 -1.26310 D45 3.00943 -0.00091 0.00000 -0.01893 -0.01892 2.99052 D46 -1.50770 0.00079 0.00000 -0.00642 -0.00639 -1.51409 D47 0.78045 0.00009 0.00000 0.00445 0.00430 0.78475 D48 2.81659 -0.00037 0.00000 -0.01371 -0.01359 2.80300 D49 1.07744 0.00034 0.00000 0.05400 0.05406 1.13151 D50 -3.12536 0.00026 0.00000 0.04863 0.04868 -3.07668 D51 -0.99402 0.00024 0.00000 0.04964 0.04968 -0.94434 D52 -1.42902 0.00035 0.00000 0.07234 0.07238 -1.35664 D53 0.65136 0.00027 0.00000 0.06696 0.06700 0.71837 D54 2.78270 0.00025 0.00000 0.06798 0.06800 2.85070 D55 -3.09724 -0.00013 0.00000 0.05538 0.05556 -3.04167 D56 -1.01686 -0.00021 0.00000 0.05001 0.05019 -0.96667 D57 1.11448 -0.00023 0.00000 0.05102 0.05119 1.16567 D58 1.80823 -0.00024 0.00000 -0.00824 -0.00805 1.80017 D59 -2.43138 -0.00024 0.00000 -0.01220 -0.01208 -2.44346 D60 -0.43279 -0.00014 0.00000 -0.01131 -0.01101 -0.44380 D61 -0.77474 0.00047 0.00000 -0.01251 -0.01191 -0.78665 D62 -2.85431 0.00028 0.00000 -0.01380 -0.01345 -2.86777 D63 1.39373 -0.00044 0.00000 -0.01773 -0.01737 1.37636 D64 0.63270 0.00011 0.00000 0.02316 0.02335 0.65604 D65 0.90103 0.00000 0.00000 0.02670 0.02670 0.92773 D66 2.97730 0.00076 0.00000 0.03452 0.03451 3.01181 D67 -1.22862 0.00053 0.00000 0.03058 0.03058 -1.19804 D68 3.11954 -0.00009 0.00000 -0.03956 -0.03957 3.07998 D69 -1.05622 -0.00006 0.00000 -0.03858 -0.03858 -1.09480 D70 1.01283 -0.00007 0.00000 -0.03959 -0.03959 0.97324 D71 1.03819 -0.00031 0.00000 -0.04437 -0.04437 0.99382 D72 -3.13757 -0.00029 0.00000 -0.04339 -0.04339 3.10223 D73 -1.06852 -0.00030 0.00000 -0.04440 -0.04440 -1.11292 D74 -1.01528 0.00020 0.00000 -0.03889 -0.03889 -1.05417 D75 1.09214 0.00023 0.00000 -0.03791 -0.03790 1.05424 D76 -3.12199 0.00022 0.00000 -0.03892 -0.03891 3.12228 D77 1.01648 0.00025 0.00000 0.02779 0.02778 1.04426 D78 3.12648 0.00025 0.00000 0.02739 0.02739 -3.12931 D79 -1.04631 0.00026 0.00000 0.02858 0.02858 -1.01773 D80 -3.14155 0.00023 0.00000 0.02977 0.02978 -3.11177 D81 -1.03155 0.00023 0.00000 0.02938 0.02938 -1.00217 D82 1.07884 0.00024 0.00000 0.03056 0.03057 1.10941 D83 -1.08477 -0.00035 0.00000 0.02555 0.02554 -1.05923 D84 1.02523 -0.00035 0.00000 0.02515 0.02515 1.05038 D85 3.13562 -0.00034 0.00000 0.02634 0.02634 -3.12123 D86 -0.93277 -0.00036 0.00000 -0.03462 -0.03462 -0.96739 D87 1.12855 -0.00022 0.00000 -0.03212 -0.03211 1.09644 D88 -3.04745 -0.00014 0.00000 -0.03013 -0.03013 -3.07759 D89 -3.09691 0.00004 0.00000 -0.03160 -0.03159 -3.12850 D90 -1.03558 0.00018 0.00000 -0.02910 -0.02909 -1.06467 D91 1.07160 0.00026 0.00000 -0.02711 -0.02711 1.04449 D92 1.14148 -0.00031 0.00000 -0.03405 -0.03406 1.10741 D93 -3.08038 -0.00017 0.00000 -0.03155 -0.03156 -3.11194 D94 -0.97320 -0.00008 0.00000 -0.02957 -0.02958 -1.00278 Item Value Threshold Converged? Maximum Force 0.005223 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.421077 0.001800 NO RMS Displacement 0.100258 0.001200 NO Predicted change in Energy=-5.414916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213476 -0.131008 -0.247280 2 6 0 0.632801 -0.040111 1.224809 3 6 0 2.147484 -0.153335 1.429921 4 1 0 2.417462 -0.089454 2.490935 5 1 0 2.528420 -1.108282 1.046163 6 1 0 2.677778 0.648687 0.901331 7 1 0 0.280040 0.914639 1.641744 8 1 0 0.126281 -0.828164 1.801610 9 6 0 -1.302353 -0.029096 -0.464260 10 1 0 -1.809780 -0.901161 -0.021690 11 1 0 -1.674273 0.854931 0.073212 12 6 0 -1.669310 0.068205 -1.947302 13 6 0 -3.066111 0.066017 -2.306230 14 1 0 -3.258582 -0.045842 -3.370737 15 6 0 -4.048212 0.963450 -1.602747 16 1 0 -3.783828 2.008597 -1.824985 17 1 0 -5.070381 0.792716 -1.947698 18 1 0 -4.020396 0.834167 -0.517423 19 1 0 -1.115195 -0.671670 -2.540009 20 1 0 0.688731 0.671879 -0.825567 21 1 0 0.576901 -1.082098 -0.666972 22 1 0 -1.172470 1.133884 -2.368338 23 8 0 -0.184236 2.135555 -2.806329 24 6 0 -0.522681 3.477588 -2.765902 25 6 0 -1.039045 3.909477 -1.367874 26 1 0 -1.252950 4.986196 -1.304410 27 1 0 -1.959835 3.368795 -1.115583 28 1 0 -0.289560 3.664135 -0.604716 29 6 0 0.743436 4.312102 -3.093857 30 1 0 1.113974 4.048829 -4.092696 31 1 0 0.560804 5.396209 -3.070117 32 1 0 1.537735 4.080624 -2.372994 33 6 0 -1.611506 3.809555 -3.822379 34 1 0 -1.267190 3.497688 -4.816445 35 1 0 -2.534689 3.257379 -3.602465 36 1 0 -1.861706 4.879594 -3.865497 37 35 0 -4.014230 -2.066270 -1.840833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533344 0.000000 3 C 2.560057 1.532695 0.000000 4 H 3.515267 2.188726 1.096685 0.000000 5 H 2.826133 2.183181 1.097409 1.771352 0.000000 6 H 2.828430 2.181974 1.097205 1.771851 1.769244 7 H 2.160144 1.099919 2.161663 2.509562 3.082554 8 H 2.166006 1.100131 2.163055 2.504071 2.533661 9 C 1.534668 2.568637 3.937605 4.751193 4.256858 10 H 2.176601 2.874260 4.280930 4.984147 4.472493 11 H 2.153692 2.729444 4.178885 4.845568 4.739564 12 C 2.544532 3.920935 5.101238 6.035271 5.288279 13 C 3.877342 5.114826 6.417828 7.287422 6.626937 14 H 4.671019 6.021788 7.230727 8.159569 7.357117 15 C 4.604032 5.560044 6.987913 7.724751 7.386534 16 H 4.800573 5.745003 7.102734 7.841236 7.602822 17 H 5.627063 6.579110 8.025017 8.749141 8.385629 18 H 4.350887 5.044995 6.542939 7.165843 7.007489 19 H 2.704494 4.198596 5.164697 6.174871 5.131003 20 H 1.097684 2.171198 2.810012 3.816716 3.171247 21 H 1.101267 2.160486 2.779621 3.787530 2.596911 22 H 2.831904 4.189030 5.206323 6.164146 5.512052 23 O 3.441542 4.653079 5.349930 6.307178 5.720374 24 C 4.461765 5.443815 6.157785 7.000183 6.698602 25 C 4.376079 5.011619 5.872654 6.544409 6.613040 26 H 5.427127 5.934372 6.741980 7.323851 7.547623 27 H 4.210208 4.880557 5.979554 6.642830 6.697896 28 H 3.844986 4.233125 4.965079 5.567805 5.782939 29 C 5.303309 6.132282 6.509689 7.305201 7.050284 30 H 5.750579 6.725089 7.016098 7.884711 7.416491 31 H 6.216041 6.928575 7.318834 8.029008 7.945041 32 H 4.900017 5.544687 5.723668 6.466937 6.292602 33 C 5.624938 6.732827 7.577675 8.443505 8.063921 34 H 6.019724 7.254153 8.000441 8.935437 8.366110 35 H 5.503712 6.648986 7.673372 8.535492 8.142716 36 H 6.519510 7.505816 8.333393 9.132740 8.902375 37 Br 4.915094 5.924389 7.233524 8.002416 7.215176 6 7 8 9 10 6 H 0.000000 7 H 2.523508 0.000000 8 H 3.082487 1.756861 0.000000 9 C 4.262121 2.798188 2.795294 0.000000 10 H 4.836546 3.229782 2.660467 1.101747 0.000000 11 H 4.434937 2.506630 3.010342 1.099411 1.763867 12 C 5.229612 4.171051 4.252289 1.530862 2.160412 13 C 6.604560 5.244367 5.278757 2.552007 2.780813 14 H 7.346653 6.210421 6.230770 3.503530 3.747894 15 C 7.183901 5.409517 5.676787 3.133854 3.314678 16 H 7.143844 5.452520 6.040559 3.487332 3.951636 17 H 8.256615 6.444064 6.609830 4.132070 4.148523 18 H 6.849292 4.812715 5.033506 2.852334 2.853758 19 H 5.288933 4.685095 4.518341 2.180977 2.622411 20 H 2.634203 2.512685 3.077098 2.141570 3.059939 21 H 3.141477 3.066799 2.522189 2.163677 2.478986 22 H 5.074501 4.270669 4.787990 2.234929 3.170856 23 O 4.914127 4.635897 5.487545 3.379525 4.429249 24 C 5.629762 5.161435 6.310532 4.266413 5.325482 25 C 5.440296 4.445992 5.817977 4.049471 5.054551 26 H 6.255390 5.254280 6.734717 5.085415 6.051149 27 H 5.742333 4.317728 5.520540 3.521671 4.410401 28 H 4.490679 3.595936 5.113128 3.832158 4.846949 29 C 5.755330 5.846658 7.125224 5.472298 6.567742 30 H 6.240734 6.588050 7.713848 5.969394 7.044418 31 H 6.541632 6.508835 7.916145 6.300459 7.387113 32 H 4.878432 5.265300 6.596645 5.347819 6.446136 33 C 7.120568 6.466462 7.493837 5.109578 6.056021 34 H 7.508165 7.125607 8.028288 5.601871 6.529467 35 H 7.366090 6.396317 7.278493 4.708281 5.535422 36 H 7.824969 7.116013 8.285330 5.998044 6.942238 37 Br 7.724858 6.281315 5.651913 3.660507 3.086480 11 12 13 14 15 11 H 0.000000 12 C 2.168281 0.000000 13 C 2.867289 1.442181 0.000000 14 H 3.896436 2.136577 1.087535 0.000000 15 C 2.907956 2.565026 1.504924 2.183569 0.000000 16 H 3.063384 2.872503 2.126107 2.624110 1.100737 17 H 3.952405 3.477385 2.161883 2.451701 1.092232 18 H 2.419417 2.856372 2.168075 3.081587 1.093352 19 H 3.077662 1.098071 2.098787 2.382410 3.486354 20 H 2.534777 2.680124 4.081454 4.751241 4.809121 21 H 3.060676 2.829824 4.156545 4.805736 5.143112 22 H 2.508144 1.248917 2.174873 2.597772 2.980783 23 O 3.485967 2.686505 3.583056 3.811647 4.213401 24 C 4.032996 3.689004 4.280087 4.501725 4.483657 25 C 3.436640 3.935523 4.445413 4.958060 4.217740 26 H 4.375238 4.977278 5.338479 5.797730 4.907645 27 H 2.795405 3.416146 3.681009 4.293274 3.222473 28 H 3.204472 4.078843 4.852921 5.498172 4.734684 29 C 5.275194 5.014638 5.758667 5.923216 6.032974 30 H 5.943913 5.309873 6.043787 6.033805 6.509038 31 H 5.958128 5.884025 6.492224 6.655373 6.560911 32 H 5.167786 5.154208 6.108758 6.405300 6.443047 33 C 4.889721 4.185327 4.292862 4.216744 4.354839 34 H 5.573027 4.489436 4.616672 4.314199 4.948161 35 H 4.474671 3.695847 3.485316 3.389541 3.398785 36 H 5.634401 5.183238 5.201195 5.143537 5.023647 37 Br 4.203854 3.172692 2.379532 2.644569 3.039250 16 17 18 19 20 16 H 0.000000 17 H 1.774442 0.000000 18 H 1.773406 1.774788 0.000000 19 H 3.849246 4.258962 3.846894 0.000000 20 H 4.773828 5.868658 4.721987 2.828177 0.000000 21 H 5.468943 6.086623 4.982928 2.557324 1.764679 22 H 2.807053 3.935359 3.409751 1.814601 2.461231 23 O 3.733125 5.139541 4.652830 2.969533 2.613013 24 C 3.698424 5.344115 4.927204 4.197432 3.620003 25 C 3.369886 5.128555 4.366836 4.729335 3.709629 26 H 3.942390 5.707178 5.051480 5.792851 4.755286 27 H 2.383346 4.123602 3.320850 4.366665 3.791090 28 H 4.054599 5.736279 4.683533 4.819361 3.155856 29 C 5.235675 6.892041 6.436470 5.347826 4.289448 30 H 5.770054 7.310919 7.034088 5.446389 4.717919 31 H 5.648194 7.359498 6.950962 6.317368 5.231985 32 H 5.736954 7.393133 6.698914 5.445203 3.838604 33 C 3.457169 4.957779 5.057512 4.687449 4.910905 34 H 4.183263 5.478215 5.758132 4.752768 5.266681 35 H 2.505842 3.904172 4.194851 4.310592 4.978596 36 H 4.012589 5.538603 5.677590 5.755930 5.783664 37 Br 4.081407 3.049701 3.188101 3.292136 5.535889 21 22 23 24 25 21 H 0.000000 22 H 3.296288 0.000000 23 O 3.938206 1.473699 0.000000 24 C 5.138610 2.464392 1.384641 0.000000 25 C 5.293238 2.953413 2.438575 1.551657 0.000000 26 H 6.370155 3.997340 3.394711 2.223769 1.099594 27 H 5.142638 2.680329 2.744495 2.191073 1.097198 28 H 4.825076 3.208124 2.682303 2.181713 1.097420 29 C 5.917339 3.781289 2.383402 1.551458 2.513635 30 H 6.192774 4.086336 2.645885 2.182966 3.475566 31 H 6.909690 4.654476 3.355075 2.224319 2.769028 32 H 5.521541 4.003562 2.633677 2.182509 2.771164 33 C 6.218841 3.076720 2.423166 1.553024 2.522358 34 H 6.449281 3.404375 2.658714 2.181611 3.480555 35 H 6.093453 2.808549 2.723409 2.190093 2.766872 36 H 7.191601 4.092294 3.386073 2.228838 2.802858 37 Br 4.839941 4.312175 5.766834 6.616723 6.692158 26 27 28 29 30 26 H 0.000000 27 H 1.775199 0.000000 28 H 1.779196 1.771449 0.000000 29 C 2.764431 3.480097 2.771780 0.000000 30 H 3.775649 4.332892 3.779405 1.097402 0.000000 31 H 2.564280 3.779448 3.130719 1.099639 1.779634 32 H 3.122475 3.784281 2.576680 1.097332 1.771429 33 C 2.802358 2.764479 3.481673 2.515760 2.749284 34 H 3.814479 3.767326 4.326908 2.770054 2.549022 35 H 3.148447 2.554888 3.767301 3.480981 3.765563 36 H 2.634599 3.139135 3.818596 2.775651 3.097815 37 Br 7.592740 5.855464 6.945409 8.055377 8.292395 31 32 33 34 35 31 H 0.000000 32 H 1.780769 0.000000 33 C 2.793259 3.477343 0.000000 34 H 3.161583 3.765352 1.097261 0.000000 35 H 3.800008 4.332894 1.097966 1.771454 0.000000 36 H 2.601552 3.797646 1.099746 1.779724 1.775858 37 Br 8.839156 8.300110 6.650184 6.881724 5.799452 36 37 36 H 0.000000 37 Br 7.548355 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503514 2.312993 -0.333241 2 6 0 -0.761372 3.528372 0.565373 3 6 0 -1.609380 4.611166 -0.111085 4 1 0 -1.773801 5.468820 0.552325 5 1 0 -1.123144 4.982973 -1.021932 6 1 0 -2.592496 4.218709 -0.399734 7 1 0 -1.263372 3.195971 1.485877 8 1 0 0.198461 3.961846 0.883350 9 6 0 0.353417 1.226256 0.329990 10 1 0 1.372419 1.603406 0.512308 11 1 0 -0.075377 0.995317 1.315642 12 6 0 0.431386 -0.046402 -0.517240 13 6 0 1.287783 -1.115343 -0.065756 14 1 0 1.440959 -1.909071 -0.793262 15 6 0 1.238364 -1.598608 1.358607 16 1 0 0.247664 -2.042714 1.540005 17 1 0 1.992624 -2.364615 1.551728 18 1 0 1.376998 -0.784423 2.075057 19 1 0 0.631204 0.192479 -1.570220 20 1 0 -1.455438 1.853690 -0.629537 21 1 0 -0.011170 2.648233 -1.259525 22 1 0 -0.730721 -0.498091 -0.589889 23 8 0 -2.150948 -0.643914 -0.955238 24 6 0 -2.982764 -1.391447 -0.138840 25 6 0 -2.925225 -0.925171 1.339983 26 1 0 -3.627032 -1.469683 1.988118 27 1 0 -1.915709 -1.064220 1.746661 28 1 0 -3.163637 0.144348 1.400150 29 6 0 -4.440847 -1.226330 -0.642579 30 1 0 -4.518251 -1.577936 -1.679243 31 1 0 -5.169980 -1.782723 -0.035950 32 1 0 -4.720223 -0.165236 -0.629745 33 6 0 -2.614696 -2.899007 -0.199443 34 1 0 -2.637614 -3.241988 -1.241470 35 1 0 -1.596381 -3.056685 0.179638 36 1 0 -3.294047 -3.534975 0.386618 37 35 0 3.565050 -0.442314 -0.218277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5115459 0.2620650 0.1877726 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1134.0051426366 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999811 0.005341 0.000307 0.018666 Ang= 2.23 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= 21003948. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1673 1107. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2633 2631. Error on total polarization charges = 0.01026 SCF Done: E(RB3LYP) = -3080.64334215 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0068 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 -0.000386597 0.000304121 0.000136198 2 6 0.000086533 -0.000159107 0.000067747 3 6 -0.000003759 -0.000057774 0.000035391 4 1 -0.000009305 0.000039122 -0.000017940 5 1 -0.000019359 -0.000022386 0.000047172 6 1 0.000016738 -0.000036293 -0.000040879 7 1 0.000003829 -0.000072266 0.000045032 8 1 -0.000050026 -0.000017934 -0.000149032 9 6 -0.000202735 0.000056876 -0.000235227 10 1 0.000156710 0.000232231 0.000278492 11 1 -0.000197317 0.000045446 -0.000095195 12 6 0.000013606 0.000060576 0.000193090 13 6 0.000688155 -0.001001007 -0.000854007 14 1 -0.000091940 0.000333997 -0.000104782 15 6 -0.001009747 0.000818254 0.000671184 16 1 0.000148618 -0.000051781 0.000153430 17 1 0.000079843 -0.000233545 -0.000050720 18 1 0.000189193 0.000200637 -0.000176649 19 1 -0.000200310 -0.000300732 0.000251779 20 1 0.000531531 -0.000154225 -0.000149664 21 1 0.000142222 0.000387051 -0.000371631 22 1 0.000265767 -0.000273465 0.000135814 23 8 -0.000228181 -0.000638446 0.000050103 24 6 0.000023779 -0.000434676 -0.000233366 25 6 0.000236732 0.000218116 0.000131280 26 1 -0.000069261 -0.000005652 -0.000019467 27 1 0.000059708 -0.000180169 0.000001707 28 1 -0.000131017 0.000400320 0.000094179 29 6 -0.000055342 0.000173858 -0.000106614 30 1 0.000088468 -0.000050359 0.000048993 31 1 0.000010913 0.000008478 -0.000084053 32 1 -0.000107498 0.000085993 0.000125533 33 6 -0.000267146 0.000225154 0.000333103 34 1 0.000060107 0.000027363 -0.000003863 35 1 0.000091958 0.000045353 -0.000014024 36 1 -0.000015408 0.000028484 0.000014280 37 35 0.000150534 -0.000001617 -0.000107395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009747 RMS 0.000265369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000888111 RMS 0.000178964 Search for a saddle point. Step number 31 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 14 20 22 23 24 26 27 29 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 --- -0.03062 0.00157 0.00223 0.00241 0.00279 Eigenvalues --- 0.00292 0.00473 0.00665 0.00718 0.00932 Eigenvalues --- 0.01177 0.02101 0.02225 0.02762 0.03127 Eigenvalues --- 0.03304 0.03353 0.03601 0.03810 0.03989 Eigenvalues --- 0.04008 0.04053 0.04186 0.04398 0.04562 Eigenvalues --- 0.04573 0.04584 0.04630 0.04717 0.04722 Eigenvalues --- 0.04808 0.04869 0.04898 0.05371 0.06037 Eigenvalues --- 0.06299 0.06440 0.06672 0.06854 0.07154 Eigenvalues --- 0.07410 0.07565 0.07767 0.08417 0.09793 Eigenvalues --- 0.09956 0.11030 0.11430 0.11745 0.11970 Eigenvalues --- 0.12227 0.12380 0.12480 0.12505 0.12765 Eigenvalues --- 0.13323 0.13560 0.13650 0.14131 0.14398 Eigenvalues --- 0.14590 0.15816 0.16103 0.16200 0.17310 Eigenvalues --- 0.17463 0.18027 0.18554 0.20209 0.21242 Eigenvalues --- 0.22757 0.24324 0.24439 0.25682 0.27867 Eigenvalues --- 0.28454 0.29525 0.31320 0.31945 0.32281 Eigenvalues --- 0.32433 0.32675 0.32727 0.32750 0.32937 Eigenvalues --- 0.33017 0.33100 0.33169 0.33269 0.33313 Eigenvalues --- 0.33353 0.33454 0.33497 0.33543 0.33718 Eigenvalues --- 0.33832 0.33934 0.34047 0.34188 0.34288 Eigenvalues --- 0.34480 0.38796 0.44833 0.79736 1.65901 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.69497 -0.40636 -0.39315 0.13435 0.11949 D44 R14 D61 A44 D38 1 0.10565 0.10403 0.10227 0.10177 0.08997 RFO step: Lambda0=5.930503224D-07 Lambda=-1.87431003D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03411652 RMS(Int)= 0.00054345 Iteration 2 RMS(Cart)= 0.00083530 RMS(Int)= 0.00003116 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00003116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89760 -0.00001 0.00000 -0.00030 -0.00030 2.89730 R2 2.90010 0.00021 0.00000 0.00014 0.00014 2.90024 R3 2.07432 0.00019 0.00000 0.00061 0.00061 2.07493 R4 2.08109 -0.00015 0.00000 0.00001 0.00001 2.08110 R5 2.89637 -0.00002 0.00000 -0.00018 -0.00018 2.89620 R6 2.07855 -0.00004 0.00000 -0.00008 -0.00008 2.07846 R7 2.07895 -0.00004 0.00000 -0.00016 -0.00016 2.07878 R8 2.07243 -0.00001 0.00000 -0.00004 -0.00004 2.07240 R9 2.07380 -0.00001 0.00000 -0.00005 -0.00005 2.07376 R10 2.07342 -0.00000 0.00000 0.00003 0.00003 2.07345 R11 2.08200 -0.00014 0.00000 0.00010 0.00010 2.08210 R12 2.07759 0.00006 0.00000 0.00045 0.00045 2.07804 R13 2.89291 -0.00043 0.00000 -0.00281 -0.00281 2.89010 R14 2.72533 -0.00003 0.00000 -0.00162 -0.00162 2.72371 R15 2.07505 -0.00004 0.00000 -0.00003 -0.00003 2.07502 R16 2.36011 -0.00048 0.00000 0.00715 0.00715 2.36726 R17 2.05514 0.00008 0.00000 0.00030 0.00030 2.05544 R18 2.84389 0.00089 0.00000 0.00885 0.00879 2.85268 R19 4.49666 -0.00023 0.00000 -0.00512 -0.00506 4.49161 R20 2.08009 -0.00004 0.00000 -0.00038 -0.00038 2.07972 R21 2.06402 -0.00002 0.00000 -0.00052 -0.00052 2.06350 R22 2.06614 -0.00022 0.00000 -0.00096 -0.00089 2.06525 R23 6.02464 0.00023 0.00000 0.03792 0.03788 6.06252 R24 2.78489 -0.00034 0.00000 -0.01966 -0.01966 2.76522 R25 2.61659 0.00051 0.00000 0.00130 0.00130 2.61789 R26 2.93221 0.00026 0.00000 0.00153 0.00153 2.93374 R27 2.93183 0.00008 0.00000 0.00009 0.00009 2.93192 R28 2.93479 -0.00007 0.00000 -0.00047 -0.00047 2.93432 R29 2.07793 0.00001 0.00000 -0.00021 -0.00021 2.07772 R30 2.07340 0.00004 0.00000 0.00027 0.00027 2.07367 R31 2.07382 -0.00011 0.00000 -0.00016 -0.00016 2.07367 R32 2.07379 0.00000 0.00000 -0.00009 -0.00009 2.07370 R33 2.07802 0.00000 0.00000 -0.00008 -0.00008 2.07793 R34 2.07366 -0.00001 0.00000 0.00029 0.00029 2.07394 R35 2.07352 0.00002 0.00000 0.00034 0.00034 2.07386 R36 2.07485 -0.00011 0.00000 -0.00044 -0.00044 2.07441 R37 2.07822 0.00003 0.00000 -0.00012 -0.00012 2.07810 A1 1.98440 -0.00031 0.00000 -0.00008 -0.00010 1.98431 A2 1.92199 0.00008 0.00000 0.00534 0.00532 1.92731 A3 1.90374 0.00012 0.00000 -0.00027 -0.00027 1.90347 A4 1.88030 0.00043 0.00000 0.00517 0.00515 1.88546 A5 1.90649 -0.00001 0.00000 -0.00247 -0.00247 1.90402 A6 1.86298 -0.00030 0.00000 -0.00826 -0.00825 1.85472 A7 1.97616 0.00014 0.00000 0.00149 0.00149 1.97766 A8 1.90463 -0.00001 0.00000 0.00121 0.00121 1.90584 A9 1.91238 -0.00014 0.00000 -0.00262 -0.00262 1.90976 A10 1.90746 -0.00001 0.00000 0.00022 0.00021 1.90768 A11 1.90914 -0.00001 0.00000 0.00001 0.00001 1.90915 A12 1.84978 0.00002 0.00000 -0.00043 -0.00043 1.84935 A13 1.94814 -0.00002 0.00000 -0.00028 -0.00028 1.94785 A14 1.93963 -0.00002 0.00000 -0.00026 -0.00026 1.93937 A15 1.93817 0.00003 0.00000 0.00053 0.00053 1.93870 A16 1.87922 0.00001 0.00000 0.00006 0.00006 1.87927 A17 1.88024 0.00000 0.00000 -0.00004 -0.00004 1.88021 A18 1.87532 0.00000 0.00000 -0.00000 -0.00000 1.87532 A19 1.92363 -0.00001 0.00000 -0.00238 -0.00238 1.92125 A20 1.89485 0.00030 0.00000 0.00277 0.00278 1.89763 A21 1.95838 -0.00048 0.00000 -0.00419 -0.00418 1.95420 A22 1.85905 -0.00015 0.00000 -0.00263 -0.00264 1.85641 A23 1.90610 0.00025 0.00000 0.00507 0.00507 1.91117 A24 1.91921 0.00011 0.00000 0.00141 0.00141 1.92061 A25 2.06368 0.00064 0.00000 0.00582 0.00582 2.06950 A26 1.93812 -0.00020 0.00000 -0.00278 -0.00278 1.93534 A27 1.86029 -0.00042 0.00000 -0.00485 -0.00486 1.85543 A28 1.93199 -0.00025 0.00000 -0.00095 -0.00094 1.93104 A29 1.87831 -0.00011 0.00000 0.00124 0.00125 1.87956 A30 1.76422 0.00029 0.00000 0.00071 0.00070 1.76492 A31 1.99893 0.00013 0.00000 0.00148 0.00145 2.00038 A32 2.11159 -0.00010 0.00000 -0.00156 -0.00162 2.10996 A33 1.91622 -0.00004 0.00000 0.00038 0.00045 1.91667 A34 1.98602 -0.00004 0.00000 -0.00402 -0.00395 1.98207 A35 1.59956 0.00007 0.00000 0.00825 0.00824 1.60779 A36 1.75475 0.00001 0.00000 -0.00159 -0.00166 1.75310 A37 1.89135 0.00008 0.00000 0.00003 0.00013 1.89148 A38 1.94968 -0.00020 0.00000 -0.00270 -0.00277 1.94691 A39 1.95725 -0.00013 0.00000 -0.00146 -0.00152 1.95574 A40 1.88540 0.00015 0.00000 0.00333 0.00332 1.88872 A41 1.88239 -0.00005 0.00000 -0.00140 -0.00142 1.88098 A42 1.89529 0.00017 0.00000 0.00240 0.00245 1.89774 A43 1.26145 0.00009 0.00000 -0.01836 -0.01841 1.24304 A44 2.07853 -0.00019 0.00000 0.00702 0.00702 2.08554 A45 1.95781 0.00028 0.00000 0.00432 0.00432 1.96213 A46 1.89198 0.00004 0.00000 0.00013 0.00013 1.89212 A47 1.93765 -0.00004 0.00000 0.00150 0.00151 1.93916 A48 1.88843 -0.00016 0.00000 -0.00254 -0.00254 1.88588 A49 1.89664 -0.00022 0.00000 -0.00372 -0.00373 1.89291 A50 1.88954 0.00010 0.00000 0.00011 0.00010 1.88965 A51 1.97066 -0.00008 0.00000 -0.00264 -0.00264 1.96802 A52 1.92761 -0.00017 0.00000 -0.00151 -0.00151 1.92610 A53 1.91459 0.00045 0.00000 0.00548 0.00548 1.92007 A54 1.88179 0.00009 0.00000 0.00044 0.00044 1.88223 A55 1.88771 -0.00023 0.00000 -0.00226 -0.00225 1.88545 A56 1.87871 -0.00007 0.00000 0.00051 0.00051 1.87922 A57 1.91655 0.00007 0.00000 0.00145 0.00145 1.91800 A58 1.97164 0.00006 0.00000 -0.00021 -0.00021 1.97142 A59 1.91600 -0.00013 0.00000 -0.00130 -0.00130 1.91469 A60 1.88835 -0.00003 0.00000 0.00031 0.00031 1.88866 A61 1.87854 0.00003 0.00000 0.00040 0.00040 1.87894 A62 1.89020 -0.00000 0.00000 -0.00061 -0.00061 1.88959 A63 1.91297 -0.00006 0.00000 0.00104 0.00104 1.91401 A64 1.92382 0.00000 0.00000 -0.00057 -0.00057 1.92325 A65 1.97595 0.00000 0.00000 -0.00092 -0.00092 1.97503 A66 1.87796 0.00004 0.00000 0.00071 0.00071 1.87868 A67 1.88853 0.00002 0.00000 -0.00046 -0.00046 1.88807 A68 1.88166 0.00001 0.00000 0.00027 0.00027 1.88193 A69 0.74766 0.00007 0.00000 -0.00445 -0.00449 0.74317 A70 2.89418 0.00054 0.00000 0.00327 0.00327 2.89745 A71 2.92616 0.00041 0.00000 0.00276 0.00276 2.92893 D1 3.13426 -0.00025 0.00000 -0.00759 -0.00760 3.12666 D2 -1.02035 -0.00017 0.00000 -0.00543 -0.00543 -1.02578 D3 0.99787 -0.00023 0.00000 -0.00672 -0.00672 0.99115 D4 -1.03704 0.00015 0.00000 0.00294 0.00294 -1.03410 D5 1.09154 0.00022 0.00000 0.00510 0.00511 1.09665 D6 3.10976 0.00017 0.00000 0.00381 0.00382 3.11358 D7 1.00197 -0.00010 0.00000 -0.00416 -0.00416 0.99781 D8 3.13055 -0.00003 0.00000 -0.00199 -0.00199 3.12856 D9 -1.13442 -0.00009 0.00000 -0.00328 -0.00328 -1.13770 D10 -1.14916 0.00025 0.00000 0.04690 0.04690 -1.10226 D11 0.88087 0.00024 0.00000 0.04400 0.04401 0.92488 D12 3.00571 0.00027 0.00000 0.04497 0.04497 3.05068 D13 2.99896 0.00004 0.00000 0.03642 0.03642 3.03538 D14 -1.25419 0.00003 0.00000 0.03352 0.03352 -1.22067 D15 0.87064 0.00007 0.00000 0.03450 0.03449 0.90513 D16 0.98161 0.00018 0.00000 0.04467 0.04467 1.02628 D17 3.01164 0.00017 0.00000 0.04178 0.04178 3.05342 D18 -1.14671 0.00020 0.00000 0.04275 0.04275 -1.10396 D19 -3.13729 0.00003 0.00000 0.00158 0.00158 -3.13571 D20 -1.03912 0.00001 0.00000 0.00128 0.00128 -1.03784 D21 1.04743 0.00002 0.00000 0.00146 0.00146 1.04889 D22 1.01890 -0.00004 0.00000 -0.00114 -0.00114 1.01776 D23 3.11707 -0.00006 0.00000 -0.00144 -0.00144 3.11562 D24 -1.07957 -0.00005 0.00000 -0.00127 -0.00127 -1.08084 D25 -0.99910 -0.00006 0.00000 -0.00076 -0.00076 -0.99986 D26 1.09907 -0.00007 0.00000 -0.00106 -0.00106 1.09801 D27 -3.09757 -0.00007 0.00000 -0.00088 -0.00088 -3.09845 D28 3.05976 -0.00007 0.00000 0.01594 0.01594 3.07570 D29 0.79904 -0.00009 0.00000 0.01467 0.01468 0.81372 D30 -1.10754 -0.00012 0.00000 0.01758 0.01757 -1.08997 D31 0.92149 0.00010 0.00000 0.01821 0.01822 0.93971 D32 -1.33923 0.00007 0.00000 0.01695 0.01695 -1.32228 D33 3.03737 0.00005 0.00000 0.01985 0.01985 3.05722 D34 -1.11256 0.00007 0.00000 0.01764 0.01765 -1.09491 D35 2.90991 0.00004 0.00000 0.01638 0.01638 2.92629 D36 1.00332 0.00002 0.00000 0.01929 0.01928 1.02260 D37 -2.95596 -0.00024 0.00000 -0.02211 -0.02211 -2.97807 D38 0.84354 -0.00021 0.00000 -0.01434 -0.01437 0.82917 D39 -1.18603 -0.00012 0.00000 -0.01140 -0.01137 -1.19741 D40 -0.69241 -0.00019 0.00000 -0.02171 -0.02171 -0.71412 D41 3.10709 -0.00016 0.00000 -0.01394 -0.01397 3.09312 D42 1.07751 -0.00007 0.00000 -0.01100 -0.01097 1.06654 D43 1.22059 -0.00003 0.00000 -0.02069 -0.02069 1.19990 D44 -1.26310 -0.00000 0.00000 -0.01292 -0.01295 -1.27604 D45 2.99052 0.00009 0.00000 -0.00998 -0.00995 2.98056 D46 -1.51409 -0.00014 0.00000 -0.02391 -0.02392 -1.53801 D47 0.78475 0.00015 0.00000 -0.02045 -0.02044 0.76431 D48 2.80300 -0.00002 0.00000 -0.02105 -0.02105 2.78195 D49 1.13151 -0.00001 0.00000 0.03155 0.03157 1.16308 D50 -3.07668 0.00010 0.00000 0.03405 0.03408 -3.04259 D51 -0.94434 0.00008 0.00000 0.03414 0.03415 -0.91019 D52 -1.35664 -0.00004 0.00000 0.03738 0.03739 -1.31925 D53 0.71837 0.00007 0.00000 0.03988 0.03990 0.75827 D54 2.85070 0.00005 0.00000 0.03997 0.03997 2.89067 D55 -3.04167 -0.00012 0.00000 0.02985 0.02989 -3.01178 D56 -0.96667 -0.00000 0.00000 0.03235 0.03240 -0.93427 D57 1.16567 -0.00002 0.00000 0.03244 0.03248 1.19814 D58 1.80017 -0.00005 0.00000 -0.00859 -0.00848 1.79169 D59 -2.44346 0.00011 0.00000 -0.00345 -0.00335 -2.44681 D60 -0.44380 0.00008 0.00000 -0.00596 -0.00579 -0.44959 D61 -0.78665 0.00013 0.00000 -0.01267 -0.01248 -0.79913 D62 -2.86777 0.00014 0.00000 -0.01094 -0.01082 -2.87858 D63 1.37636 -0.00010 0.00000 -0.01539 -0.01528 1.36108 D64 0.65604 0.00017 0.00000 0.01715 0.01723 0.67327 D65 0.92773 0.00021 0.00000 0.02981 0.02981 0.95754 D66 3.01181 0.00020 0.00000 0.02938 0.02938 3.04119 D67 -1.19804 0.00032 0.00000 0.03049 0.03048 -1.16756 D68 3.07998 0.00017 0.00000 0.01157 0.01157 3.09155 D69 -1.09480 0.00011 0.00000 0.00925 0.00926 -1.08554 D70 0.97324 0.00020 0.00000 0.01235 0.01235 0.98559 D71 0.99382 0.00006 0.00000 0.01044 0.01044 1.00426 D72 3.10223 -0.00000 0.00000 0.00813 0.00813 3.11036 D73 -1.11292 0.00008 0.00000 0.01122 0.01123 -1.10169 D74 -1.05417 0.00015 0.00000 0.01374 0.01373 -1.04044 D75 1.05424 0.00009 0.00000 0.01142 0.01142 1.06566 D76 3.12228 0.00017 0.00000 0.01452 0.01451 3.13679 D77 1.04426 -0.00017 0.00000 -0.00198 -0.00198 1.04229 D78 -3.12931 -0.00012 0.00000 -0.00070 -0.00070 -3.13001 D79 -1.01773 -0.00018 0.00000 -0.00255 -0.00255 -1.02028 D80 -3.11177 0.00010 0.00000 0.00181 0.00181 -3.10996 D81 -1.00217 0.00015 0.00000 0.00309 0.00309 -0.99908 D82 1.10941 0.00009 0.00000 0.00124 0.00124 1.11065 D83 -1.05923 -0.00020 0.00000 -0.00392 -0.00392 -1.06316 D84 1.05038 -0.00015 0.00000 -0.00265 -0.00265 1.04773 D85 -3.12123 -0.00021 0.00000 -0.00450 -0.00450 -3.12573 D86 -0.96739 0.00001 0.00000 -0.01603 -0.01603 -0.98342 D87 1.09644 0.00002 0.00000 -0.01486 -0.01486 1.08158 D88 -3.07759 0.00003 0.00000 -0.01556 -0.01556 -3.09314 D89 -3.12850 -0.00017 0.00000 -0.01990 -0.01990 3.13478 D90 -1.06467 -0.00016 0.00000 -0.01874 -0.01874 -1.08340 D91 1.04449 -0.00015 0.00000 -0.01943 -0.01943 1.02506 D92 1.10741 0.00009 0.00000 -0.01491 -0.01491 1.09250 D93 -3.11194 0.00010 0.00000 -0.01375 -0.01375 -3.12569 D94 -1.00278 0.00011 0.00000 -0.01444 -0.01444 -1.01722 Item Value Threshold Converged? Maximum Force 0.000888 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.139764 0.001800 NO RMS Displacement 0.034040 0.001200 NO Predicted change in Energy=-9.752106D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213376 -0.104528 -0.239526 2 6 0 0.627503 -0.076611 1.236404 3 6 0 2.142744 -0.177422 1.443172 4 1 0 2.407030 -0.160849 2.507386 5 1 0 2.539087 -1.107259 1.015892 6 1 0 2.663791 0.656577 0.956500 7 1 0 0.258494 0.850976 1.698077 8 1 0 0.130435 -0.899288 1.771403 9 6 0 -1.303954 -0.025003 -0.455910 10 1 0 -1.795711 -0.906707 -0.014623 11 1 0 -1.692403 0.849775 0.085480 12 6 0 -1.666053 0.072909 -1.938571 13 6 0 -3.058807 0.071866 -2.309589 14 1 0 -3.242977 -0.017498 -3.377846 15 6 0 -4.051021 0.959808 -1.598332 16 1 0 -3.806759 2.007698 -1.829518 17 1 0 -5.072924 0.766156 -1.930877 18 1 0 -4.006114 0.838413 -0.513142 19 1 0 -1.108039 -0.667004 -2.527527 20 1 0 0.678356 0.728032 -0.783818 21 1 0 0.595420 -1.027657 -0.702852 22 1 0 -1.162273 1.142022 -2.353852 23 8 0 -0.180476 2.138977 -2.782081 24 6 0 -0.521130 3.481691 -2.767648 25 6 0 -1.026276 3.949513 -1.376199 26 1 0 -1.250599 5.025411 -1.344802 27 1 0 -1.939379 3.407435 -1.099524 28 1 0 -0.268616 3.738095 -0.611084 29 6 0 0.740414 4.311141 -3.124981 30 1 0 1.104821 4.026603 -4.120187 31 1 0 0.555519 5.395078 -3.123652 32 1 0 1.539995 4.097705 -2.404160 33 6 0 -1.620921 3.790857 -3.819309 34 1 0 -1.280889 3.473767 -4.813396 35 1 0 -2.535979 3.230971 -3.586476 36 1 0 -1.882805 4.857678 -3.870430 37 35 0 -4.006082 -2.064920 -1.878010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533183 0.000000 3 C 2.561103 1.532602 0.000000 4 H 3.515795 2.188425 1.096664 0.000000 5 H 2.826743 2.182891 1.097384 1.771351 0.000000 6 H 2.830953 2.182288 1.097221 1.771823 1.769236 7 H 2.160863 1.099876 2.161707 2.508979 3.082396 8 H 2.163875 1.100044 2.162918 2.503967 2.532914 9 C 1.534743 2.568485 3.938206 4.750892 4.255167 10 H 2.174971 2.850630 4.262446 4.957808 4.460118 11 H 2.155995 2.750415 4.196047 4.867477 4.754067 12 C 2.539781 3.919595 5.099587 6.034167 5.273031 13 C 3.876010 5.117128 6.418838 7.289223 6.617067 14 H 4.669368 6.022908 7.230061 8.159600 7.343349 15 C 4.600461 5.567628 6.993337 7.734288 7.384880 16 H 4.811555 5.779871 7.133150 7.881783 7.620307 17 H 5.618160 6.575469 8.021247 8.746840 8.374714 18 H 4.332216 5.036724 6.532039 7.158947 6.997374 19 H 2.701382 4.186627 5.154971 6.161351 5.104035 20 H 1.098006 2.175163 2.814918 3.822361 3.173258 21 H 1.101270 2.160147 2.778944 3.786675 2.595816 22 H 2.813658 4.192649 5.203985 6.170011 5.487669 23 O 3.413652 4.659387 5.349375 6.321617 5.688468 24 C 4.448805 5.478440 6.181936 7.047567 6.688690 25 C 4.389078 5.076451 5.918034 6.615504 6.633616 26 H 5.448040 6.018349 6.808601 7.423941 7.585792 27 H 4.208068 4.917726 5.998353 6.680847 6.701799 28 H 3.890517 4.332231 5.036457 5.664424 5.831612 29 C 5.301109 6.187633 6.556047 7.382402 7.052738 30 H 5.737635 6.764412 7.049970 7.947026 7.402227 31 H 6.219398 6.996760 7.377528 8.124346 7.959319 32 H 4.909615 5.613489 5.782904 6.558224 6.307661 33 C 5.599421 6.750775 7.589869 8.477466 8.042163 34 H 5.996441 7.269610 8.012308 8.966885 8.340181 35 H 5.466862 6.648902 7.668439 8.548271 8.109151 36 H 6.496224 7.531840 8.354139 9.179588 8.888743 37 Br 4.932706 5.926471 7.238850 7.999074 7.220181 6 7 8 9 10 6 H 0.000000 7 H 2.524516 0.000000 8 H 3.082641 1.756474 0.000000 9 C 4.266433 2.801471 2.789761 0.000000 10 H 4.824323 3.200398 2.626781 1.101799 0.000000 11 H 4.446620 2.531100 3.037152 1.099651 1.762363 12 C 5.241150 4.187419 4.235143 1.529375 2.162876 13 C 6.614934 5.260502 5.269620 2.554412 2.796406 14 H 7.357367 6.227322 6.218699 3.506790 3.767830 15 C 7.190815 5.426792 5.682950 3.133905 3.328429 16 H 7.173245 5.505289 6.076075 3.504669 3.978934 17 H 8.258675 6.449846 6.599660 4.123905 4.148569 18 H 6.832316 4.803803 5.034856 2.837328 2.860043 19 H 5.302547 4.693336 4.479795 2.177647 2.616302 20 H 2.641167 2.520159 3.078562 2.145726 3.063501 21 H 3.141377 3.067123 2.520838 2.161925 2.491144 22 H 5.082603 4.303651 4.780771 2.232534 3.173409 23 O 4.925886 4.682248 5.482876 3.369879 4.420859 24 C 5.656348 5.241294 6.341963 4.272452 5.334954 25 C 5.468227 4.550026 5.895443 4.089109 5.101841 26 H 6.301203 5.381671 6.835207 5.128319 6.103814 27 H 5.743138 4.380947 5.574425 3.549597 4.450784 28 H 4.533441 3.734370 5.228844 3.906010 4.925644 29 C 5.806350 5.955407 7.176017 5.486850 6.582719 30 H 6.289691 6.682295 7.741102 5.970313 7.043173 31 H 6.598928 6.632206 7.985067 6.320741 7.409915 32 H 4.939465 5.386263 6.662741 5.374053 6.471550 33 C 7.140786 6.528142 7.504716 5.096441 6.047586 34 H 7.535832 7.186655 8.029634 5.588346 6.517807 35 H 7.369108 6.434279 7.271566 4.681848 5.516023 36 H 7.849844 7.186591 8.308193 5.986200 6.935630 37 Br 7.741330 6.283109 5.638056 3.672210 3.114387 11 12 13 14 15 11 H 0.000000 12 C 2.168179 0.000000 13 C 2.865058 1.441326 0.000000 14 H 3.892438 2.136908 1.087694 0.000000 15 C 2.900071 2.567182 1.509575 2.185116 0.000000 16 H 3.078718 2.887547 2.130105 2.610860 1.100538 17 H 3.937081 3.476697 2.163823 2.461003 1.091958 18 H 2.389924 2.844948 2.170762 3.085691 1.092882 19 H 3.077321 1.098053 2.097361 2.388067 3.488705 20 H 2.528043 2.694234 4.089611 4.760425 4.804598 21 H 3.062736 2.802233 4.140523 4.786367 5.132380 22 H 2.513322 1.252700 2.178081 2.592755 2.991467 23 O 3.488677 2.680875 3.575051 3.792656 4.215783 24 C 4.054528 3.690260 4.275106 4.474943 4.493030 25 C 3.491218 3.969085 4.476443 4.965634 4.258727 26 H 4.435858 5.005242 5.360788 5.790835 4.943255 27 H 2.829639 3.449315 3.720672 4.315123 3.270890 28 H 3.294657 4.141092 4.910328 5.532294 4.795845 29 C 5.310999 5.016101 5.750687 5.887993 6.043173 30 H 5.966937 5.298008 6.021131 5.984077 6.507511 31 H 6.000955 5.887723 6.485572 6.617338 6.574073 32 H 5.214954 5.166672 6.112717 6.384339 6.461828 33 C 4.889013 4.166816 4.263528 4.162874 4.342000 34 H 5.572581 4.469766 4.582900 4.254354 4.932571 35 H 4.457015 3.666841 3.447280 3.331054 3.377314 36 H 5.634604 5.164599 5.169449 5.085277 5.005695 37 Br 4.207595 3.170129 2.376856 2.650241 3.037963 16 17 18 19 20 16 H 0.000000 17 H 1.776196 0.000000 18 H 1.771953 1.775747 0.000000 19 H 3.863203 4.257964 3.837039 0.000000 20 H 4.779885 5.864676 4.693582 2.859694 0.000000 21 H 5.464608 6.070909 4.969137 2.522158 1.759511 22 H 2.831542 3.951376 3.401150 1.818153 2.454447 23 O 3.751606 5.152207 4.634119 2.966261 2.592569 24 C 3.721304 5.365924 4.920856 4.196879 3.599582 25 C 3.421583 5.178492 4.393546 4.758620 3.692510 26 H 3.984407 5.752817 5.080893 5.815733 4.743737 27 H 2.445254 4.181699 3.348898 4.396746 3.759177 28 H 4.122780 5.801349 4.731452 4.876708 3.160233 29 C 5.259360 6.912865 6.435144 5.343749 4.280604 30 H 5.783318 7.320391 7.021181 5.428007 4.711030 31 H 5.672619 7.384375 6.956038 6.314399 5.222187 32 H 5.769413 7.419832 6.705092 5.452500 3.837007 33 C 3.452074 4.962995 5.033569 4.669505 4.886899 34 H 4.175274 5.479015 5.732725 4.732976 5.255017 35 H 2.489615 3.905434 4.163054 4.284227 4.944851 36 H 3.998663 5.538887 5.651046 5.738098 5.756796 37 Br 4.077781 3.025879 3.208147 3.282483 5.562535 21 22 23 24 25 21 H 0.000000 22 H 3.243886 0.000000 23 O 3.866883 1.463293 0.000000 24 C 5.083728 2.460964 1.385328 0.000000 25 C 5.277832 2.975954 2.443342 1.552468 0.000000 26 H 6.360780 4.013315 3.397416 2.222540 1.099484 27 H 5.123729 2.703577 2.744763 2.190794 1.097339 28 H 4.844314 3.251993 2.697809 2.186383 1.097337 29 C 5.864341 3.776000 2.384096 1.551505 2.512013 30 H 6.122354 4.071912 2.646818 2.184035 3.475196 31 H 6.863920 4.651009 3.355674 2.224177 2.765019 32 H 5.482336 4.005102 2.634285 2.181704 2.768467 33 C 6.151630 3.061740 2.424754 1.552776 2.519437 34 H 6.378082 3.391233 2.668111 2.182288 3.479294 35 H 6.021367 2.787497 2.718069 2.189282 2.771431 36 H 7.128276 4.077410 3.387294 2.227920 2.789193 37 Br 4.861145 4.312558 5.755464 6.610691 6.730859 26 27 28 29 30 26 H 0.000000 27 H 1.775507 0.000000 28 H 1.777587 1.771824 0.000000 29 C 2.764661 3.478570 2.768791 0.000000 30 H 3.774703 4.333004 3.779334 1.097355 0.000000 31 H 2.561840 3.777874 3.120543 1.099594 1.779757 32 H 3.125747 3.779496 2.572064 1.097482 1.771773 33 C 2.790062 2.765078 3.481985 2.515689 2.752412 34 H 3.799955 3.772380 4.330588 2.763622 2.545148 35 H 3.146001 2.563592 3.775059 3.480589 3.764745 36 H 2.608949 3.127990 3.805576 2.781309 3.111105 37 Br 7.625602 5.901185 7.017745 8.046013 8.261679 31 32 33 34 35 31 H 0.000000 32 H 1.780460 0.000000 33 C 2.791837 3.476808 0.000000 34 H 3.149455 3.761795 1.097441 0.000000 35 H 3.801963 4.331589 1.097732 1.771873 0.000000 36 H 2.606128 3.800404 1.099683 1.779522 1.775793 37 Br 8.832406 8.307452 6.614209 6.835219 5.755565 36 37 36 H 0.000000 37 Br 7.510020 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522661 2.309879 -0.316211 2 6 0 -0.732885 3.553553 0.555416 3 6 0 -1.589247 4.630067 -0.120330 4 1 0 -1.716654 5.508145 0.524201 5 1 0 -1.130974 4.968822 -1.058138 6 1 0 -2.587972 4.245508 -0.362315 7 1 0 -1.204820 3.255426 1.503110 8 1 0 0.244338 3.980503 0.825316 9 6 0 0.351160 1.234665 0.343933 10 1 0 1.366702 1.625786 0.516150 11 1 0 -0.063675 1.002393 1.335494 12 6 0 0.430432 -0.036940 -0.502071 13 6 0 1.282136 -1.110350 -0.055070 14 1 0 1.416200 -1.912865 -0.776925 15 6 0 1.241530 -1.587038 1.376690 16 1 0 0.260559 -2.050949 1.560170 17 1 0 2.014119 -2.333317 1.573021 18 1 0 1.359571 -0.764524 2.086568 19 1 0 0.632043 0.204685 -1.554064 20 1 0 -1.488028 1.853441 -0.571844 21 1 0 -0.062411 2.612631 -1.269787 22 1 0 -0.737625 -0.483478 -0.576250 23 8 0 -2.148047 -0.626711 -0.938772 24 6 0 -2.982758 -1.392725 -0.141517 25 6 0 -2.967061 -0.936396 1.342287 26 1 0 -3.665295 -1.507977 1.970483 27 1 0 -1.961609 -1.051615 1.766486 28 1 0 -3.238331 0.124610 1.411754 29 6 0 -4.433545 -1.250959 -0.672827 30 1 0 -4.485778 -1.596964 -1.712894 31 1 0 -5.164057 -1.823403 -0.083109 32 1 0 -4.731473 -0.194793 -0.658034 33 6 0 -2.587985 -2.893399 -0.198493 34 1 0 -2.599564 -3.239027 -1.240023 35 1 0 -1.569490 -3.032195 0.186757 36 1 0 -3.259615 -3.539768 0.384965 37 35 0 3.560672 -0.455986 -0.226907 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5080693 0.2623948 0.1875912 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.4672848969 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000599 0.000277 0.000569 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= 21163008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2654 2653. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2644 2642. Error on total polarization charges = 0.01023 SCF Done: E(RB3LYP) = -3080.64341618 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0068 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 0.000091514 0.000005100 0.000049189 2 6 -0.000016247 -0.000014242 -0.000025479 3 6 0.000008819 -0.000013560 -0.000017372 4 1 0.000007971 0.000041977 -0.000004330 5 1 -0.000004558 -0.000028347 0.000032257 6 1 -0.000002941 -0.000035648 -0.000045370 7 1 -0.000003034 -0.000015011 0.000036045 8 1 0.000006355 -0.000036657 -0.000020758 9 6 0.000045051 -0.000014893 0.000150325 10 1 0.000073270 -0.000023303 0.000040880 11 1 0.000125109 0.000024033 -0.000074113 12 6 -0.000116121 -0.000161660 -0.000298810 13 6 -0.000681248 0.001136625 0.000865133 14 1 -0.000107448 -0.000341457 0.000036142 15 6 0.000808670 -0.000418460 -0.000534699 16 1 0.000082829 0.000080629 -0.000012244 17 1 0.000003364 0.000152210 -0.000086862 18 1 -0.000099735 -0.000138866 0.000017593 19 1 -0.000003461 0.000049117 -0.000087023 20 1 -0.000141774 -0.000120413 0.000168704 21 1 -0.000012974 -0.000073020 -0.000003424 22 1 0.000004141 0.000181834 -0.000220916 23 8 0.000097182 0.000237308 0.000278066 24 6 -0.000150916 0.000105317 -0.000059906 25 6 0.000071876 -0.000107261 -0.000011066 26 1 -0.000137054 -0.000031072 -0.000029926 27 1 0.000020866 -0.000145300 0.000093064 28 1 0.000082775 -0.000018926 -0.000004540 29 6 0.000101894 -0.000066305 0.000076125 30 1 0.000088327 -0.000068432 0.000047520 31 1 -0.000045156 -0.000018407 -0.000105848 32 1 -0.000063213 0.000158864 -0.000046470 33 6 -0.000069432 -0.000002611 -0.000028664 34 1 -0.000075824 -0.000033382 0.000025552 35 1 -0.000023917 0.000056349 -0.000025718 36 1 0.000043367 0.000002715 -0.000025673 37 35 -0.000008328 -0.000304844 -0.000147384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136625 RMS 0.000204886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031036 RMS 0.000174979 Search for a saddle point. Step number 32 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 17 20 22 23 24 26 27 29 30 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 --- -0.03044 0.00158 0.00212 0.00258 0.00276 Eigenvalues --- 0.00337 0.00424 0.00636 0.00721 0.00946 Eigenvalues --- 0.01150 0.02038 0.02210 0.02778 0.03128 Eigenvalues --- 0.03303 0.03382 0.03629 0.03811 0.03990 Eigenvalues --- 0.04005 0.04057 0.04184 0.04403 0.04553 Eigenvalues --- 0.04574 0.04591 0.04630 0.04717 0.04722 Eigenvalues --- 0.04810 0.04864 0.04893 0.05343 0.06036 Eigenvalues --- 0.06312 0.06446 0.06661 0.06823 0.07151 Eigenvalues --- 0.07411 0.07564 0.07777 0.08408 0.09797 Eigenvalues --- 0.09953 0.11053 0.11436 0.11745 0.11970 Eigenvalues --- 0.12230 0.12377 0.12487 0.12510 0.12742 Eigenvalues --- 0.13321 0.13560 0.13653 0.14135 0.14400 Eigenvalues --- 0.14590 0.15797 0.16111 0.16226 0.17323 Eigenvalues --- 0.17529 0.18025 0.18549 0.20212 0.21293 Eigenvalues --- 0.22758 0.24323 0.24442 0.25686 0.27867 Eigenvalues --- 0.28455 0.29527 0.31323 0.31944 0.32283 Eigenvalues --- 0.32434 0.32673 0.32726 0.32749 0.32923 Eigenvalues --- 0.32986 0.33075 0.33170 0.33267 0.33316 Eigenvalues --- 0.33358 0.33446 0.33494 0.33549 0.33719 Eigenvalues --- 0.33820 0.33932 0.34047 0.34189 0.34285 Eigenvalues --- 0.34480 0.38808 0.44830 0.79599 1.65782 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.69576 -0.40685 -0.39440 0.13412 0.12188 D61 D44 R14 A44 D38 1 0.10662 0.10411 0.10373 0.10070 0.08931 RFO step: Lambda0=6.262580431D-07 Lambda=-4.81014464D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01711673 RMS(Int)= 0.00007942 Iteration 2 RMS(Cart)= 0.00012018 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89730 -0.00001 0.00000 0.00003 0.00003 2.89733 R2 2.90024 -0.00003 0.00000 -0.00012 -0.00012 2.90012 R3 2.07493 -0.00024 0.00000 -0.00036 -0.00036 2.07457 R4 2.08110 0.00005 0.00000 0.00002 0.00002 2.08112 R5 2.89620 0.00001 0.00000 0.00002 0.00002 2.89622 R6 2.07846 0.00001 0.00000 -0.00000 -0.00000 2.07846 R7 2.07878 0.00001 0.00000 0.00001 0.00001 2.07879 R8 2.07240 0.00000 0.00000 -0.00001 -0.00001 2.07239 R9 2.07376 -0.00000 0.00000 -0.00003 -0.00003 2.07373 R10 2.07345 -0.00001 0.00000 0.00001 0.00001 2.07346 R11 2.08210 0.00000 0.00000 0.00001 0.00001 2.08210 R12 2.07804 -0.00006 0.00000 -0.00014 -0.00014 2.07790 R13 2.89010 0.00040 0.00000 0.00104 0.00104 2.89114 R14 2.72371 -0.00004 0.00000 0.00050 0.00050 2.72422 R15 2.07502 0.00001 0.00000 -0.00004 -0.00004 2.07498 R16 2.36726 0.00019 0.00000 -0.00254 -0.00254 2.36471 R17 2.05544 0.00001 0.00000 -0.00008 -0.00008 2.05537 R18 2.85268 -0.00098 0.00000 -0.00115 -0.00116 2.85152 R19 4.49161 0.00020 0.00000 0.00148 0.00149 4.49310 R20 2.07972 0.00010 0.00000 -0.00016 -0.00016 2.07955 R21 2.06350 -0.00000 0.00000 0.00010 0.00010 2.06360 R22 2.06525 -0.00001 0.00000 0.00018 0.00020 2.06545 R23 6.06252 0.00004 0.00000 -0.01354 -0.01355 6.04897 R24 2.76522 -0.00006 0.00000 0.00767 0.00767 2.77290 R25 2.61789 -0.00018 0.00000 -0.00061 -0.00061 2.61728 R26 2.93374 -0.00009 0.00000 -0.00032 -0.00032 2.93342 R27 2.93192 0.00007 0.00000 0.00038 0.00038 2.93230 R28 2.93432 0.00014 0.00000 0.00049 0.00049 2.93481 R29 2.07772 -0.00000 0.00000 0.00012 0.00012 2.07785 R30 2.07367 0.00008 0.00000 0.00017 0.00017 2.07384 R31 2.07367 0.00005 0.00000 -0.00012 -0.00012 2.07355 R32 2.07370 0.00001 0.00000 -0.00005 -0.00005 2.07365 R33 2.07793 -0.00002 0.00000 0.00002 0.00002 2.07795 R34 2.07394 -0.00011 0.00000 -0.00011 -0.00011 2.07384 R35 2.07386 -0.00003 0.00000 -0.00007 -0.00007 2.07379 R36 2.07441 -0.00001 0.00000 -0.00008 -0.00008 2.07433 R37 2.07810 -0.00001 0.00000 -0.00004 -0.00004 2.07806 A1 1.98431 0.00006 0.00000 0.00006 0.00006 1.98437 A2 1.92731 -0.00003 0.00000 -0.00157 -0.00157 1.92574 A3 1.90347 -0.00002 0.00000 0.00035 0.00035 1.90382 A4 1.88546 -0.00003 0.00000 -0.00045 -0.00046 1.88500 A5 1.90402 -0.00003 0.00000 0.00053 0.00053 1.90456 A6 1.85472 0.00005 0.00000 0.00118 0.00118 1.85590 A7 1.97766 -0.00004 0.00000 -0.00034 -0.00034 1.97732 A8 1.90584 0.00000 0.00000 -0.00017 -0.00017 1.90567 A9 1.90976 0.00003 0.00000 0.00030 0.00030 1.91006 A10 1.90768 0.00001 0.00000 0.00005 0.00005 1.90772 A11 1.90915 -0.00000 0.00000 0.00006 0.00006 1.90921 A12 1.84935 -0.00001 0.00000 0.00013 0.00013 1.84949 A13 1.94785 0.00000 0.00000 0.00004 0.00004 1.94789 A14 1.93937 0.00000 0.00000 0.00010 0.00010 1.93947 A15 1.93870 -0.00001 0.00000 -0.00019 -0.00019 1.93851 A16 1.87927 -0.00000 0.00000 0.00008 0.00008 1.87935 A17 1.88021 0.00000 0.00000 -0.00005 -0.00005 1.88015 A18 1.87532 0.00000 0.00000 0.00003 0.00003 1.87535 A19 1.92125 -0.00026 0.00000 -0.00044 -0.00044 1.92080 A20 1.89763 -0.00008 0.00000 -0.00067 -0.00067 1.89696 A21 1.95420 0.00040 0.00000 0.00116 0.00116 1.95536 A22 1.85641 0.00010 0.00000 0.00089 0.00089 1.85730 A23 1.91117 -0.00005 0.00000 -0.00044 -0.00044 1.91074 A24 1.92061 -0.00013 0.00000 -0.00052 -0.00052 1.92009 A25 2.06950 0.00006 0.00000 -0.00164 -0.00164 2.06787 A26 1.93534 -0.00013 0.00000 0.00050 0.00049 1.93583 A27 1.85543 0.00049 0.00000 0.00249 0.00249 1.85792 A28 1.93104 0.00010 0.00000 0.00052 0.00052 1.93156 A29 1.87956 -0.00062 0.00000 -0.00224 -0.00224 1.87732 A30 1.76492 0.00010 0.00000 0.00073 0.00073 1.76565 A31 2.00038 0.00003 0.00000 0.00009 0.00009 2.00047 A32 2.10996 -0.00008 0.00000 -0.00019 -0.00020 2.10976 A33 1.91667 0.00001 0.00000 0.00004 0.00005 1.91672 A34 1.98207 0.00001 0.00000 0.00145 0.00146 1.98353 A35 1.60779 -0.00019 0.00000 -0.00414 -0.00414 1.60365 A36 1.75310 0.00024 0.00000 0.00174 0.00173 1.75482 A37 1.89148 -0.00005 0.00000 -0.00027 -0.00025 1.89122 A38 1.94691 0.00004 0.00000 0.00026 0.00025 1.94716 A39 1.95574 -0.00001 0.00000 -0.00028 -0.00029 1.95544 A40 1.88872 -0.00003 0.00000 -0.00028 -0.00028 1.88844 A41 1.88098 0.00007 0.00000 0.00070 0.00070 1.88167 A42 1.89774 -0.00002 0.00000 -0.00011 -0.00010 1.89764 A43 1.24304 0.00002 0.00000 0.00828 0.00827 1.25131 A44 2.08554 -0.00098 0.00000 0.00081 0.00081 2.08635 A45 1.96213 -0.00017 0.00000 -0.00201 -0.00201 1.96012 A46 1.89212 0.00012 0.00000 -0.00005 -0.00005 1.89207 A47 1.93916 -0.00005 0.00000 0.00191 0.00191 1.94107 A48 1.88588 0.00009 0.00000 0.00087 0.00087 1.88675 A49 1.89291 0.00010 0.00000 0.00007 0.00007 1.89298 A50 1.88965 -0.00009 0.00000 -0.00080 -0.00080 1.88885 A51 1.96802 0.00004 0.00000 0.00129 0.00129 1.96931 A52 1.92610 -0.00000 0.00000 -0.00043 -0.00043 1.92567 A53 1.92007 -0.00010 0.00000 -0.00122 -0.00122 1.91885 A54 1.88223 -0.00000 0.00000 -0.00009 -0.00009 1.88214 A55 1.88545 0.00007 0.00000 0.00082 0.00082 1.88628 A56 1.87922 -0.00000 0.00000 -0.00041 -0.00041 1.87881 A57 1.91800 0.00001 0.00000 -0.00115 -0.00115 1.91684 A58 1.97142 -0.00005 0.00000 -0.00006 -0.00006 1.97136 A59 1.91469 0.00013 0.00000 0.00146 0.00146 1.91616 A60 1.88866 0.00000 0.00000 0.00018 0.00018 1.88884 A61 1.87894 -0.00006 0.00000 -0.00015 -0.00015 1.87879 A62 1.88959 -0.00003 0.00000 -0.00028 -0.00028 1.88931 A63 1.91401 0.00005 0.00000 0.00038 0.00038 1.91439 A64 1.92325 0.00007 0.00000 0.00095 0.00095 1.92421 A65 1.97503 -0.00003 0.00000 -0.00056 -0.00056 1.97446 A66 1.87868 -0.00006 0.00000 -0.00010 -0.00010 1.87858 A67 1.88807 -0.00002 0.00000 -0.00012 -0.00012 1.88795 A68 1.88193 -0.00002 0.00000 -0.00056 -0.00056 1.88137 A69 0.74317 -0.00020 0.00000 0.00175 0.00174 0.74491 A70 2.89745 0.00103 0.00000 0.00317 0.00317 2.90063 A71 2.92893 0.00070 0.00000 0.00015 0.00015 2.92908 D1 3.12666 0.00000 0.00000 -0.00458 -0.00458 3.12207 D2 -1.02578 -0.00000 0.00000 -0.00488 -0.00488 -1.03066 D3 0.99115 0.00001 0.00000 -0.00465 -0.00465 0.98650 D4 -1.03410 -0.00002 0.00000 -0.00630 -0.00630 -1.04040 D5 1.09665 -0.00003 0.00000 -0.00660 -0.00660 1.09005 D6 3.11358 -0.00001 0.00000 -0.00637 -0.00637 3.10721 D7 0.99781 0.00001 0.00000 -0.00557 -0.00557 0.99224 D8 3.12856 0.00000 0.00000 -0.00586 -0.00586 3.12269 D9 -1.13770 0.00001 0.00000 -0.00563 -0.00563 -1.14333 D10 -1.10226 0.00003 0.00000 -0.00159 -0.00159 -1.10385 D11 0.92488 -0.00004 0.00000 -0.00116 -0.00116 0.92373 D12 3.05068 0.00000 0.00000 -0.00152 -0.00152 3.04917 D13 3.03538 0.00005 0.00000 0.00071 0.00071 3.03609 D14 -1.22067 -0.00002 0.00000 0.00115 0.00115 -1.21952 D15 0.90513 0.00003 0.00000 0.00079 0.00079 0.90592 D16 1.02628 0.00003 0.00000 -0.00071 -0.00071 1.02557 D17 3.05342 -0.00004 0.00000 -0.00027 -0.00027 3.05315 D18 -1.10396 0.00000 0.00000 -0.00063 -0.00063 -1.10460 D19 -3.13571 -0.00005 0.00000 -0.01008 -0.01008 3.13740 D20 -1.03784 -0.00004 0.00000 -0.00989 -0.00989 -1.04773 D21 1.04889 -0.00004 0.00000 -0.00991 -0.00991 1.03898 D22 1.01776 -0.00003 0.00000 -0.00966 -0.00966 1.00809 D23 3.11562 -0.00002 0.00000 -0.00947 -0.00947 3.10615 D24 -1.08084 -0.00003 0.00000 -0.00949 -0.00949 -1.09033 D25 -0.99986 -0.00003 0.00000 -0.00988 -0.00988 -1.00974 D26 1.09801 -0.00002 0.00000 -0.00969 -0.00969 1.08832 D27 -3.09845 -0.00003 0.00000 -0.00971 -0.00971 -3.10816 D28 3.07570 0.00002 0.00000 -0.00566 -0.00566 3.07005 D29 0.81372 -0.00006 0.00000 -0.00538 -0.00538 0.80834 D30 -1.08997 -0.00037 0.00000 -0.00770 -0.00770 -1.09767 D31 0.93971 0.00012 0.00000 -0.00557 -0.00557 0.93413 D32 -1.32228 0.00004 0.00000 -0.00529 -0.00529 -1.32757 D33 3.05722 -0.00027 0.00000 -0.00761 -0.00761 3.04960 D34 -1.09491 0.00010 0.00000 -0.00610 -0.00610 -1.10101 D35 2.92629 0.00002 0.00000 -0.00582 -0.00581 2.92047 D36 1.02260 -0.00029 0.00000 -0.00814 -0.00814 1.01446 D37 -2.97807 0.00014 0.00000 0.00292 0.00292 -2.97515 D38 0.82917 0.00021 0.00000 0.00030 0.00029 0.82946 D39 -1.19741 -0.00006 0.00000 -0.00197 -0.00196 -1.19937 D40 -0.71412 0.00012 0.00000 0.00263 0.00263 -0.71149 D41 3.09312 0.00018 0.00000 0.00001 0.00000 3.09312 D42 1.06654 -0.00009 0.00000 -0.00225 -0.00225 1.06430 D43 1.19990 -0.00004 0.00000 0.00257 0.00257 1.20247 D44 -1.27604 0.00002 0.00000 -0.00005 -0.00005 -1.27610 D45 2.98056 -0.00025 0.00000 -0.00231 -0.00231 2.97826 D46 -1.53801 -0.00009 0.00000 0.00583 0.00584 -1.53217 D47 0.76431 -0.00029 0.00000 0.00458 0.00457 0.76888 D48 2.78195 -0.00025 0.00000 0.00441 0.00441 2.78636 D49 1.16308 -0.00012 0.00000 -0.01486 -0.01486 1.14822 D50 -3.04259 -0.00016 0.00000 -0.01522 -0.01522 -3.05781 D51 -0.91019 -0.00017 0.00000 -0.01538 -0.01538 -0.92557 D52 -1.31925 -0.00007 0.00000 -0.01699 -0.01699 -1.33624 D53 0.75827 -0.00011 0.00000 -0.01735 -0.01735 0.74092 D54 2.89067 -0.00012 0.00000 -0.01751 -0.01751 2.87316 D55 -3.01178 0.00004 0.00000 -0.01351 -0.01351 -3.02529 D56 -0.93427 -0.00001 0.00000 -0.01388 -0.01387 -0.94814 D57 1.19814 -0.00002 0.00000 -0.01404 -0.01403 1.18411 D58 1.79169 -0.00005 0.00000 0.00324 0.00326 1.79496 D59 -2.44681 -0.00010 0.00000 0.00160 0.00162 -2.44519 D60 -0.44959 -0.00010 0.00000 0.00239 0.00242 -0.44717 D61 -0.79913 0.00002 0.00000 0.00623 0.00626 -0.79287 D62 -2.87858 0.00003 0.00000 0.00627 0.00629 -2.87229 D63 1.36108 0.00004 0.00000 0.00629 0.00630 1.36738 D64 0.67327 -0.00014 0.00000 -0.00684 -0.00684 0.66643 D65 0.95754 0.00009 0.00000 0.01013 0.01013 0.96767 D66 3.04119 0.00018 0.00000 0.00994 0.00994 3.05114 D67 -1.16756 0.00011 0.00000 0.01008 0.01008 -1.15748 D68 3.09155 0.00014 0.00000 0.00132 0.00132 3.09287 D69 -1.08554 0.00017 0.00000 0.00179 0.00179 -1.08375 D70 0.98559 0.00010 0.00000 0.00026 0.00026 0.98585 D71 1.00426 0.00004 0.00000 0.00203 0.00203 1.00630 D72 3.11036 0.00006 0.00000 0.00250 0.00250 3.11286 D73 -1.10169 -0.00000 0.00000 0.00097 0.00097 -1.10072 D74 -1.04044 0.00004 0.00000 0.00246 0.00246 -1.03797 D75 1.06566 0.00006 0.00000 0.00293 0.00293 1.06859 D76 3.13679 -0.00000 0.00000 0.00140 0.00140 3.13819 D77 1.04229 -0.00005 0.00000 -0.01458 -0.01458 1.02771 D78 -3.13001 -0.00008 0.00000 -0.01521 -0.01521 3.13796 D79 -1.02028 -0.00007 0.00000 -0.01458 -0.01458 -1.03486 D80 -3.10996 -0.00013 0.00000 -0.01651 -0.01651 -3.12648 D81 -0.99908 -0.00015 0.00000 -0.01715 -0.01715 -1.01623 D82 1.11065 -0.00014 0.00000 -0.01652 -0.01652 1.09413 D83 -1.06316 -0.00001 0.00000 -0.01639 -0.01639 -1.07954 D84 1.04773 -0.00003 0.00000 -0.01702 -0.01702 1.03071 D85 -3.12573 -0.00002 0.00000 -0.01639 -0.01639 3.14107 D86 -0.98342 -0.00004 0.00000 0.00521 0.00521 -0.97821 D87 1.08158 -0.00005 0.00000 0.00590 0.00590 1.08748 D88 -3.09314 -0.00004 0.00000 0.00547 0.00547 -3.08767 D89 3.13478 0.00013 0.00000 0.00643 0.00643 3.14121 D90 -1.08340 0.00013 0.00000 0.00712 0.00712 -1.07629 D91 1.02506 0.00013 0.00000 0.00669 0.00669 1.03175 D92 1.09250 0.00001 0.00000 0.00579 0.00579 1.09829 D93 -3.12569 0.00001 0.00000 0.00648 0.00648 -3.11921 D94 -1.01722 0.00002 0.00000 0.00605 0.00605 -1.01117 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.070871 0.001800 NO RMS Displacement 0.017117 0.001200 NO Predicted change in Energy=-2.392093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214940 -0.109503 -0.233097 2 6 0 0.622773 -0.079402 1.244561 3 6 0 2.136196 -0.193037 1.457973 4 1 0 2.397135 -0.164380 2.522751 5 1 0 2.524373 -1.132670 1.044901 6 1 0 2.667329 0.628829 0.961645 7 1 0 0.260285 0.853498 1.700661 8 1 0 0.116041 -0.895296 1.780890 9 6 0 -1.300978 -0.023633 -0.456394 10 1 0 -1.798121 -0.902833 -0.016142 11 1 0 -1.687260 0.853829 0.082044 12 6 0 -1.657836 0.074072 -1.940908 13 6 0 -3.050077 0.071253 -2.314871 14 1 0 -3.232077 -0.021118 -3.383203 15 6 0 -4.044221 0.957861 -1.605950 16 1 0 -3.791188 2.006282 -1.824540 17 1 0 -5.063725 0.773925 -1.951294 18 1 0 -4.011753 0.825189 -0.521531 19 1 0 -1.097237 -0.665106 -2.528288 20 1 0 0.685392 0.720813 -0.775726 21 1 0 0.595470 -1.035076 -0.692807 22 1 0 -1.157520 1.143300 -2.356023 23 8 0 -0.178732 2.147212 -2.788762 24 6 0 -0.523375 3.488545 -2.771920 25 6 0 -1.009833 3.954372 -1.373348 26 1 0 -1.239301 5.029114 -1.337550 27 1 0 -1.915807 3.407320 -1.083017 28 1 0 -0.239455 3.745463 -0.620429 29 6 0 0.730600 4.321414 -3.148316 30 1 0 1.089871 4.024913 -4.141866 31 1 0 0.538297 5.403996 -3.161155 32 1 0 1.536870 4.124084 -2.430448 33 6 0 -1.638994 3.795207 -3.807907 34 1 0 -1.315257 3.473562 -4.805920 35 1 0 -2.551899 3.238793 -3.559052 36 1 0 -1.899326 4.862376 -3.859185 37 35 0 -3.994797 -2.068761 -1.889386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533201 0.000000 3 C 2.560843 1.532614 0.000000 4 H 3.515634 2.188458 1.096660 0.000000 5 H 2.830836 2.182961 1.097370 1.771388 0.000000 6 H 2.826085 2.182165 1.097227 1.771789 1.769250 7 H 2.160751 1.099875 2.161752 2.505601 3.082365 8 H 2.164115 1.100049 2.162976 2.507585 2.529444 9 C 1.534680 2.568497 3.937977 4.750911 4.256426 10 H 2.174593 2.850989 4.260948 4.958978 4.456747 11 H 2.155385 2.749294 4.196180 4.865808 4.755116 12 C 2.541183 3.920708 5.100826 6.035222 5.278462 13 C 3.876440 5.116843 6.418849 7.289048 6.619063 14 H 4.670429 6.023244 7.230829 8.160198 7.347133 15 C 4.600483 5.566162 6.993550 7.732830 7.385375 16 H 4.801906 5.766499 7.123607 7.868040 7.614002 17 H 5.621116 6.578595 8.024773 8.749967 8.378038 18 H 4.338407 5.041448 6.538539 7.163850 7.000562 19 H 2.701556 4.187585 5.154436 6.162333 5.109046 20 H 1.097814 2.173896 2.815912 3.820154 3.183069 21 H 1.101282 2.160429 2.776458 3.787337 2.598042 22 H 2.821343 4.198648 5.213532 6.176409 5.504785 23 O 3.432079 4.676315 5.373120 6.339615 5.723755 24 C 4.465051 5.493270 6.206396 7.064473 6.724025 25 C 4.394919 5.078403 5.925780 6.614464 6.649551 26 H 5.453441 6.019265 6.817609 7.422801 7.603216 27 H 4.198868 4.900943 5.986479 6.660336 6.697369 28 H 3.900931 4.341799 5.047302 5.667280 5.848782 29 C 5.328924 6.219017 6.601050 7.420289 7.109692 30 H 5.756507 6.788017 7.088307 7.979739 7.453926 31 H 6.251140 7.034567 7.430774 8.171223 8.022681 32 H 4.949657 5.657787 5.840937 6.607962 6.378610 33 C 5.609197 6.756894 7.608392 8.487985 8.072629 34 H 6.007543 7.279275 8.036967 8.984759 8.378081 35 H 5.470691 6.645574 7.676342 8.547681 8.128629 36 H 6.506782 7.538592 8.373458 9.190046 8.919627 37 Br 4.929896 5.924620 7.232719 7.996900 7.210124 6 7 8 9 10 6 H 0.000000 7 H 2.527940 0.000000 8 H 3.082724 1.756566 0.000000 9 C 4.264271 2.803531 2.788043 0.000000 10 H 4.821027 3.204551 2.625528 1.101802 0.000000 11 H 4.448232 2.532361 3.032724 1.099577 1.762894 12 C 5.238285 4.189000 4.235339 1.529927 2.163042 13 C 6.613258 5.262594 5.266287 2.553877 2.792919 14 H 7.355483 6.229544 6.216264 3.506473 3.764406 15 C 7.193449 5.428935 5.675620 3.132122 3.321842 16 H 7.167472 5.492758 6.056792 3.491922 3.963026 17 H 8.262897 6.456639 6.598900 4.126632 4.149759 18 H 6.844598 4.815522 5.029901 2.841310 2.853357 19 H 5.293945 4.693935 4.482638 2.178472 2.618899 20 H 2.637232 2.516110 3.077703 2.145190 3.062847 21 H 3.130238 3.067205 2.523602 2.162273 2.490913 22 H 5.089309 4.307068 4.784546 2.234032 3.173653 23 O 4.946828 4.692691 5.497769 3.378157 4.428614 24 C 5.683140 5.249912 6.352558 4.278050 5.338866 25 C 5.480233 4.547323 5.893733 4.092687 5.104493 26 H 6.317482 5.377291 6.830831 5.129375 6.102983 27 H 5.736358 4.359616 5.553637 3.541484 4.441790 28 H 4.545962 3.741746 5.237304 3.919161 4.939763 29 C 5.854732 5.979984 7.203389 5.500289 6.595279 30 H 6.329897 6.699343 7.761175 5.974076 7.045905 31 H 6.658265 6.664952 8.017680 6.337020 7.424692 32 H 5.000104 5.421481 6.704349 5.399428 6.497764 33 C 7.163728 6.527268 7.504373 5.092193 6.039403 34 H 7.564279 7.189066 8.032534 5.581124 6.505995 35 H 7.381664 6.423596 7.261100 4.672762 5.502132 36 H 7.875129 7.186578 8.308004 5.984152 6.929419 37 Br 7.732354 6.287587 5.634442 3.673238 3.113490 11 12 13 14 15 11 H 0.000000 12 C 2.168230 0.000000 13 C 2.866164 1.441593 0.000000 14 H 3.893575 2.137173 1.087653 0.000000 15 C 2.900933 2.566732 1.508962 2.185545 0.000000 16 H 3.064265 2.880654 2.129321 2.617707 1.100452 17 H 3.942254 3.477065 2.163496 2.457111 1.092009 18 H 2.401748 2.849515 2.170094 3.084363 1.092987 19 H 3.077194 1.098030 2.097941 2.388125 3.488473 20 H 2.526448 2.695672 4.092020 4.764028 4.807776 21 H 3.062550 2.804524 4.140660 4.787113 5.131507 22 H 2.511689 1.251353 2.175488 2.591285 2.988317 23 O 3.491421 2.684123 3.574744 3.791824 4.213740 24 C 4.054807 3.692723 4.274459 4.475317 4.490011 25 C 3.491480 3.974765 4.486387 4.978193 4.270913 26 H 4.432710 5.009158 5.367910 5.801784 4.951234 27 H 2.816011 3.451532 3.732744 4.333314 3.286861 28 H 3.309252 4.151455 4.926514 5.547597 4.818529 29 C 5.320283 5.020197 5.749088 5.883499 6.040803 30 H 5.967381 5.291810 6.009035 5.968682 6.495889 31 H 6.014604 5.892376 6.483114 6.610362 6.571625 32 H 5.234710 5.181543 6.121999 6.390093 6.469415 33 C 4.877063 4.163278 4.253016 4.157238 4.322530 34 H 5.558199 4.458945 4.559674 4.232152 4.900592 35 H 4.437705 3.665132 3.439400 3.334754 3.353250 36 H 5.625540 5.163909 5.163718 5.084417 4.992282 37 Br 4.213407 3.171084 2.377645 2.646899 3.040266 16 17 18 19 20 16 H 0.000000 17 H 1.775985 0.000000 18 H 1.772417 1.775808 0.000000 19 H 3.858620 4.258728 3.839591 0.000000 20 H 4.774120 5.868316 4.705177 2.858323 0.000000 21 H 5.456505 6.073118 4.971562 2.524109 1.760144 22 H 2.821953 3.944450 3.407815 1.817592 2.464175 23 O 3.741581 5.142998 4.645442 2.969954 2.614123 24 C 3.711231 5.353258 4.932190 4.200177 3.620256 25 C 3.425575 5.184912 4.419152 4.762467 3.699573 26 H 3.985825 5.754089 5.101506 5.819122 4.752005 27 H 2.455569 4.195005 3.372782 4.398127 3.752065 28 H 4.133937 5.820208 4.771584 4.881478 3.166697 29 C 5.249647 6.898677 6.450853 5.347037 4.312256 30 H 5.767981 7.296182 7.026495 5.420641 4.734087 31 H 5.663518 7.367766 6.973955 6.317396 5.257767 32 H 5.765450 7.417615 6.731559 5.466665 3.878836 33 C 3.430151 4.929903 5.025063 4.671757 4.903957 34 H 4.143884 5.430280 5.713227 4.729029 5.274722 35 H 2.462408 3.869074 4.145261 4.291729 4.956530 36 H 3.984494 5.510799 5.648111 5.741749 5.774169 37 Br 4.080642 3.037648 3.200978 3.282423 5.561127 21 22 23 24 25 21 H 0.000000 22 H 3.253395 0.000000 23 O 3.888364 1.467354 0.000000 24 C 5.102712 2.464809 1.385004 0.000000 25 C 5.285330 2.981540 2.441301 1.552301 0.000000 26 H 6.368397 4.017901 3.396496 2.223358 1.099550 27 H 5.117974 2.705796 2.741326 2.190401 1.097428 28 H 4.853441 3.259812 2.694394 2.185298 1.097274 29 C 5.894045 3.780626 2.383971 1.551709 2.512835 30 H 6.143608 4.067394 2.639319 2.183348 3.475402 31 H 6.896206 4.655917 3.355510 2.224321 2.773873 32 H 5.524722 4.018749 2.641912 2.182916 2.762599 33 C 6.166709 3.061437 2.426295 1.553034 2.519574 34 H 6.395029 3.384819 2.668299 2.182764 3.479513 35 H 6.032184 2.789743 2.723383 2.190174 2.768994 36 H 7.143521 4.079374 3.387973 2.227733 2.791962 37 Br 4.854983 4.311059 5.757227 6.611602 6.741991 26 27 28 29 30 26 H 0.000000 27 H 1.775574 0.000000 28 H 1.778121 1.771577 0.000000 29 C 2.767711 3.479152 2.768201 0.000000 30 H 3.781224 4.332675 3.774350 1.097328 0.000000 31 H 2.574088 3.785234 3.132239 1.099604 1.779859 32 H 3.117793 3.774956 2.564147 1.097426 1.771608 33 C 2.790151 2.766244 3.481550 2.515339 2.758803 34 H 3.801987 3.771611 4.330082 2.766231 2.555308 35 H 3.140579 2.561984 3.773541 3.480743 3.770961 36 H 2.611911 3.134416 3.806862 2.777496 3.117138 37 Br 7.633945 5.912690 7.036906 8.046653 8.249871 31 32 33 34 35 31 H 0.000000 32 H 1.780241 0.000000 33 C 2.783358 3.477306 0.000000 34 H 3.141256 3.768378 1.097402 0.000000 35 H 3.794172 4.333073 1.097689 1.771745 0.000000 36 H 2.592798 3.793916 1.099660 1.779395 1.775374 37 Br 8.832238 8.321263 6.604291 6.812008 5.748032 36 37 36 H 0.000000 37 Br 7.504117 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504881 2.319557 -0.316550 2 6 0 -0.708949 3.562580 0.557497 3 6 0 -1.546310 4.651049 -0.122920 4 1 0 -1.678429 5.524348 0.527122 5 1 0 -1.070174 4.994656 -1.049984 6 1 0 -2.543501 4.275607 -0.384762 7 1 0 -1.193613 3.266550 1.499406 8 1 0 0.270405 3.977377 0.838422 9 6 0 0.355307 1.234588 0.345386 10 1 0 1.373669 1.615878 0.522939 11 1 0 -0.067162 1.004548 1.334158 12 6 0 0.427304 -0.037187 -0.502010 13 6 0 1.273115 -1.115030 -0.053626 14 1 0 1.406140 -1.917160 -0.776039 15 6 0 1.228058 -1.590818 1.377654 16 1 0 0.238956 -2.035709 1.564050 17 1 0 1.986505 -2.352153 1.571588 18 1 0 1.364783 -0.770601 2.086999 19 1 0 0.631087 0.203593 -1.553755 20 1 0 -1.473389 1.872899 -0.576714 21 1 0 -0.037304 2.620658 -1.267094 22 1 0 -0.740754 -0.479845 -0.576715 23 8 0 -2.154652 -0.624378 -0.941586 24 6 0 -2.991918 -1.384613 -0.142045 25 6 0 -2.987809 -0.908631 1.335474 26 1 0 -3.686475 -1.474885 1.968112 27 1 0 -1.984038 -1.012468 1.766762 28 1 0 -3.264250 0.151962 1.387760 29 6 0 -4.439342 -1.255470 -0.686182 30 1 0 -4.477719 -1.600109 -1.727278 31 1 0 -5.169528 -1.836505 -0.104498 32 1 0 -4.748785 -0.202662 -0.672641 33 6 0 -2.592182 -2.884926 -0.176475 34 1 0 -2.589070 -3.242963 -1.213823 35 1 0 -1.578802 -3.017378 0.224074 36 1 0 -3.270048 -3.526006 0.405560 37 35 0 3.556124 -0.474034 -0.227377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5058117 0.2626506 0.1874224 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.0558860015 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 0.000769 0.000376 0.002574 Ang= 0.31 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= 21338667. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2661 2526. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2667 2509. Error on total polarization charges = 0.01024 SCF Done: E(RB3LYP) = -3080.64344811 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0068 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 -0.000022061 0.000019533 0.000039094 2 6 -0.000005374 -0.000014075 -0.000003918 3 6 0.000004326 -0.000002342 -0.000010611 4 1 -0.000000728 0.000002965 -0.000004239 5 1 -0.000003456 -0.000013500 0.000006546 6 1 -0.000004488 -0.000019199 -0.000015900 7 1 -0.000014688 -0.000026855 0.000014425 8 1 0.000016031 -0.000028565 -0.000022838 9 6 0.000045108 -0.000004315 -0.000006991 10 1 0.000052866 0.000011255 0.000051805 11 1 0.000008187 -0.000007647 -0.000015449 12 6 0.000032589 -0.000031037 -0.000112681 13 6 -0.000610258 0.000600136 0.000509577 14 1 -0.000041583 -0.000079812 0.000025669 15 6 0.000598243 -0.000477972 -0.000389614 16 1 0.000084709 0.000110775 0.000036235 17 1 -0.000013776 0.000065933 -0.000032417 18 1 -0.000053642 -0.000020860 -0.000032150 19 1 -0.000053404 -0.000005128 -0.000048143 20 1 -0.000008926 0.000064601 -0.000109152 21 1 -0.000018401 0.000004719 -0.000034490 22 1 -0.000034641 0.000023654 -0.000076863 23 8 0.000063703 -0.000106674 0.000209969 24 6 -0.000113264 0.000019475 -0.000019303 25 6 -0.000013931 -0.000002039 0.000035912 26 1 -0.000076984 -0.000020449 -0.000008246 27 1 0.000028456 -0.000110832 0.000046865 28 1 0.000085417 0.000110546 0.000089890 29 6 0.000000416 -0.000020812 0.000053030 30 1 0.000029612 -0.000014587 0.000023352 31 1 -0.000010316 0.000000497 -0.000028731 32 1 -0.000012080 0.000065754 -0.000025257 33 6 -0.000021164 -0.000010409 -0.000010941 34 1 0.000018928 -0.000036357 0.000012656 35 1 -0.000012041 -0.000012451 -0.000034021 36 1 0.000025726 0.000010768 -0.000013871 37 35 0.000050888 -0.000044697 -0.000099201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610258 RMS 0.000133687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000737836 RMS 0.000104094 Search for a saddle point. Step number 33 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 17 20 21 22 23 24 26 27 29 30 31 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 --- -0.03058 0.00051 0.00171 0.00282 0.00315 Eigenvalues --- 0.00381 0.00431 0.00614 0.00719 0.00904 Eigenvalues --- 0.01134 0.02005 0.02193 0.02782 0.03126 Eigenvalues --- 0.03302 0.03388 0.03629 0.03838 0.03987 Eigenvalues --- 0.04008 0.04057 0.04188 0.04417 0.04550 Eigenvalues --- 0.04575 0.04589 0.04626 0.04717 0.04722 Eigenvalues --- 0.04808 0.04860 0.04888 0.05318 0.06028 Eigenvalues --- 0.06311 0.06449 0.06655 0.06829 0.07149 Eigenvalues --- 0.07413 0.07571 0.07769 0.08418 0.09797 Eigenvalues --- 0.09961 0.11070 0.11455 0.11747 0.11970 Eigenvalues --- 0.12230 0.12381 0.12492 0.12545 0.12765 Eigenvalues --- 0.13322 0.13561 0.13654 0.14136 0.14402 Eigenvalues --- 0.14590 0.15793 0.16118 0.16254 0.17323 Eigenvalues --- 0.17633 0.18022 0.18542 0.20230 0.21425 Eigenvalues --- 0.22768 0.24329 0.24441 0.25695 0.27865 Eigenvalues --- 0.28456 0.29538 0.31342 0.31944 0.32286 Eigenvalues --- 0.32438 0.32674 0.32726 0.32748 0.32932 Eigenvalues --- 0.33002 0.33082 0.33170 0.33268 0.33322 Eigenvalues --- 0.33371 0.33454 0.33495 0.33564 0.33722 Eigenvalues --- 0.33824 0.33931 0.34049 0.34192 0.34286 Eigenvalues --- 0.34480 0.38798 0.44828 0.79468 1.65720 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.69589 -0.40665 -0.39525 0.13365 0.12227 D61 R14 A44 D44 D42 1 0.10723 0.10342 0.10139 0.10042 -0.08718 RFO step: Lambda0=2.559098588D-08 Lambda=-8.98653169D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04998274 RMS(Int)= 0.00128927 Iteration 2 RMS(Cart)= 0.00166103 RMS(Int)= 0.00005743 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00005742 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89733 0.00000 0.00000 -0.00028 -0.00028 2.89705 R2 2.90012 -0.00008 0.00000 -0.00017 -0.00017 2.89995 R3 2.07457 0.00010 0.00000 0.00017 0.00017 2.07474 R4 2.08112 -0.00000 0.00000 0.00030 0.00030 2.08142 R5 2.89622 -0.00001 0.00000 0.00005 0.00005 2.89628 R6 2.07846 -0.00000 0.00000 0.00008 0.00008 2.07854 R7 2.07879 -0.00000 0.00000 0.00006 0.00006 2.07886 R8 2.07239 0.00000 0.00000 0.00003 0.00003 2.07241 R9 2.07373 -0.00000 0.00000 -0.00009 -0.00009 2.07364 R10 2.07346 -0.00001 0.00000 0.00004 0.00004 2.07350 R11 2.08210 -0.00001 0.00000 0.00050 0.00050 2.08260 R12 2.07790 -0.00001 0.00000 0.00000 0.00000 2.07790 R13 2.89114 -0.00003 0.00000 0.00005 0.00005 2.89119 R14 2.72422 -0.00002 0.00000 -0.00101 -0.00101 2.72321 R15 2.07498 0.00000 0.00000 -0.00018 -0.00018 2.07479 R16 2.36471 -0.00020 0.00000 0.00394 0.00394 2.36865 R17 2.05537 -0.00002 0.00000 -0.00038 -0.00038 2.05498 R18 2.85152 -0.00074 0.00000 0.00237 0.00228 2.85380 R19 4.49310 0.00001 0.00000 0.00319 0.00331 4.49641 R20 2.07955 0.00012 0.00000 -0.00049 -0.00049 2.07906 R21 2.06360 0.00001 0.00000 0.00025 0.00025 2.06385 R22 2.06545 -0.00005 0.00000 -0.00119 -0.00104 2.06440 R23 6.04897 -0.00002 0.00000 -0.07016 -0.07026 5.97871 R24 2.77290 -0.00020 0.00000 -0.00544 -0.00544 2.76746 R25 2.61728 -0.00006 0.00000 0.00018 0.00018 2.61746 R26 2.93342 0.00011 0.00000 0.00011 0.00011 2.93353 R27 2.93230 0.00002 0.00000 0.00003 0.00003 2.93234 R28 2.93481 0.00002 0.00000 0.00002 0.00002 2.93483 R29 2.07785 -0.00000 0.00000 0.00012 0.00012 2.07797 R30 2.07384 0.00004 0.00000 0.00024 0.00024 2.07408 R31 2.07355 0.00010 0.00000 0.00038 0.00038 2.07392 R32 2.07365 0.00000 0.00000 -0.00043 -0.00043 2.07322 R33 2.07795 -0.00000 0.00000 0.00010 0.00010 2.07805 R34 2.07384 -0.00004 0.00000 0.00048 0.00048 2.07431 R35 2.07379 0.00001 0.00000 0.00046 0.00046 2.07424 R36 2.07433 0.00001 0.00000 -0.00001 -0.00001 2.07432 R37 2.07806 -0.00000 0.00000 -0.00024 -0.00024 2.07782 A1 1.98437 0.00000 0.00000 0.00110 0.00110 1.98547 A2 1.92574 0.00006 0.00000 0.00244 0.00245 1.92818 A3 1.90382 0.00000 0.00000 0.00075 0.00075 1.90456 A4 1.88500 -0.00006 0.00000 -0.00357 -0.00357 1.88143 A5 1.90456 -0.00000 0.00000 0.00008 0.00008 1.90463 A6 1.85590 -0.00001 0.00000 -0.00098 -0.00099 1.85492 A7 1.97732 0.00001 0.00000 -0.00065 -0.00065 1.97667 A8 1.90567 -0.00000 0.00000 0.00048 0.00048 1.90614 A9 1.91006 -0.00000 0.00000 0.00050 0.00050 1.91056 A10 1.90772 -0.00000 0.00000 0.00012 0.00012 1.90784 A11 1.90921 -0.00001 0.00000 -0.00034 -0.00034 1.90887 A12 1.84949 0.00000 0.00000 -0.00006 -0.00006 1.84942 A13 1.94789 -0.00000 0.00000 0.00030 0.00030 1.94819 A14 1.93947 -0.00000 0.00000 0.00026 0.00026 1.93973 A15 1.93851 -0.00000 0.00000 -0.00066 -0.00066 1.93785 A16 1.87935 0.00000 0.00000 0.00018 0.00018 1.87954 A17 1.88015 0.00000 0.00000 0.00001 0.00001 1.88017 A18 1.87535 0.00000 0.00000 -0.00010 -0.00010 1.87525 A19 1.92080 0.00006 0.00000 0.00195 0.00196 1.92276 A20 1.89696 0.00004 0.00000 -0.00037 -0.00037 1.89659 A21 1.95536 -0.00023 0.00000 -0.00166 -0.00166 1.95370 A22 1.85730 -0.00004 0.00000 -0.00200 -0.00200 1.85530 A23 1.91074 0.00013 0.00000 0.00238 0.00238 1.91312 A24 1.92009 0.00006 0.00000 -0.00034 -0.00034 1.91976 A25 2.06787 0.00026 0.00000 0.00381 0.00382 2.07168 A26 1.93583 -0.00009 0.00000 -0.00068 -0.00069 1.93514 A27 1.85792 -0.00011 0.00000 0.00050 0.00051 1.85843 A28 1.93156 -0.00003 0.00000 0.00268 0.00266 1.93422 A29 1.87732 -0.00017 0.00000 -0.00778 -0.00778 1.86955 A30 1.76565 0.00009 0.00000 0.00042 0.00042 1.76607 A31 2.00047 0.00005 0.00000 -0.00004 -0.00006 2.00040 A32 2.10976 -0.00011 0.00000 0.00083 0.00071 2.11047 A33 1.91672 0.00001 0.00000 0.00379 0.00395 1.92068 A34 1.98353 0.00001 0.00000 0.00126 0.00139 1.98493 A35 1.60365 -0.00010 0.00000 -0.00429 -0.00433 1.59932 A36 1.75482 0.00017 0.00000 -0.00315 -0.00325 1.75157 A37 1.89122 -0.00002 0.00000 0.00200 0.00216 1.89339 A38 1.94716 0.00001 0.00000 0.00034 0.00021 1.94737 A39 1.95544 0.00005 0.00000 -0.00256 -0.00264 1.95280 A40 1.88844 0.00000 0.00000 0.00223 0.00221 1.89065 A41 1.88167 -0.00002 0.00000 -0.00080 -0.00085 1.88083 A42 1.89764 -0.00003 0.00000 -0.00107 -0.00096 1.89668 A43 1.25131 -0.00004 0.00000 0.03070 0.03067 1.28198 A44 2.08635 -0.00070 0.00000 0.01335 0.01335 2.09970 A45 1.96012 0.00002 0.00000 -0.00017 -0.00018 1.95994 A46 1.89207 0.00012 0.00000 -0.00249 -0.00249 1.88958 A47 1.94107 -0.00018 0.00000 0.00304 0.00304 1.94411 A48 1.88675 -0.00004 0.00000 -0.00038 -0.00038 1.88637 A49 1.89298 0.00012 0.00000 0.00127 0.00127 1.89425 A50 1.88885 -0.00004 0.00000 -0.00142 -0.00142 1.88743 A51 1.96931 -0.00001 0.00000 0.00037 0.00037 1.96969 A52 1.92567 -0.00004 0.00000 -0.00161 -0.00161 1.92407 A53 1.91885 0.00008 0.00000 0.00094 0.00094 1.91979 A54 1.88214 0.00002 0.00000 0.00012 0.00012 1.88226 A55 1.88628 -0.00004 0.00000 -0.00039 -0.00039 1.88588 A56 1.87881 -0.00001 0.00000 0.00059 0.00059 1.87940 A57 1.91684 -0.00000 0.00000 -0.00399 -0.00399 1.91285 A58 1.97136 -0.00001 0.00000 -0.00003 -0.00003 1.97133 A59 1.91616 0.00007 0.00000 0.00381 0.00381 1.91997 A60 1.88884 -0.00000 0.00000 0.00070 0.00069 1.88953 A61 1.87879 -0.00003 0.00000 0.00031 0.00032 1.87911 A62 1.88931 -0.00003 0.00000 -0.00078 -0.00078 1.88853 A63 1.91439 -0.00007 0.00000 -0.00109 -0.00109 1.91330 A64 1.92421 0.00005 0.00000 0.00270 0.00270 1.92691 A65 1.97446 0.00001 0.00000 -0.00142 -0.00142 1.97304 A66 1.87858 -0.00002 0.00000 0.00041 0.00041 1.87899 A67 1.88795 0.00002 0.00000 0.00058 0.00058 1.88853 A68 1.88137 0.00000 0.00000 -0.00113 -0.00113 1.88024 A69 0.74491 -0.00014 0.00000 0.00996 0.00986 0.75477 A70 2.90063 0.00005 0.00000 -0.00174 -0.00174 2.89889 A71 2.92908 0.00044 0.00000 -0.00819 -0.00820 2.92087 D1 3.12207 0.00002 0.00000 -0.00934 -0.00934 3.11273 D2 -1.03066 0.00002 0.00000 -0.00929 -0.00929 -1.03995 D3 0.98650 0.00002 0.00000 -0.00882 -0.00882 0.97767 D4 -1.04040 -0.00002 0.00000 -0.01139 -0.01139 -1.05179 D5 1.09005 -0.00001 0.00000 -0.01133 -0.01133 1.07872 D6 3.10721 -0.00001 0.00000 -0.01087 -0.01087 3.09634 D7 0.99224 0.00002 0.00000 -0.01075 -0.01075 0.98150 D8 3.12269 0.00002 0.00000 -0.01069 -0.01069 3.11200 D9 -1.14333 0.00002 0.00000 -0.01023 -0.01022 -1.15356 D10 -1.10385 0.00003 0.00000 0.02189 0.02188 -1.08196 D11 0.92373 0.00004 0.00000 0.02036 0.02036 0.94408 D12 3.04917 -0.00001 0.00000 0.01860 0.01860 3.06777 D13 3.03609 -0.00001 0.00000 0.02063 0.02063 3.05672 D14 -1.21952 -0.00000 0.00000 0.01910 0.01910 -1.20042 D15 0.90592 -0.00005 0.00000 0.01734 0.01734 0.92327 D16 1.02557 0.00003 0.00000 0.02366 0.02366 1.04923 D17 3.05315 0.00004 0.00000 0.02213 0.02213 3.07527 D18 -1.10460 -0.00001 0.00000 0.02037 0.02037 -1.08422 D19 3.13740 -0.00001 0.00000 -0.04491 -0.04491 3.09249 D20 -1.04773 -0.00001 0.00000 -0.04430 -0.04430 -1.09202 D21 1.03898 -0.00001 0.00000 -0.04469 -0.04469 0.99429 D22 1.00809 -0.00001 0.00000 -0.04517 -0.04517 0.96293 D23 3.10615 -0.00001 0.00000 -0.04455 -0.04455 3.06160 D24 -1.09033 -0.00001 0.00000 -0.04494 -0.04494 -1.13527 D25 -1.00974 -0.00001 0.00000 -0.04497 -0.04497 -1.05471 D26 1.08832 -0.00001 0.00000 -0.04435 -0.04435 1.04397 D27 -3.10816 -0.00001 0.00000 -0.04474 -0.04474 3.13028 D28 3.07005 0.00014 0.00000 0.06495 0.06494 3.13499 D29 0.80834 0.00001 0.00000 0.05808 0.05808 0.86642 D30 -1.09767 -0.00000 0.00000 0.05764 0.05764 -1.04003 D31 0.93413 0.00013 0.00000 0.06191 0.06190 0.99604 D32 -1.32757 0.00001 0.00000 0.05504 0.05504 -1.27253 D33 3.04960 -0.00000 0.00000 0.05460 0.05460 3.10420 D34 -1.10101 0.00007 0.00000 0.06314 0.06313 -1.03788 D35 2.92047 -0.00005 0.00000 0.05627 0.05627 2.97674 D36 1.01446 -0.00006 0.00000 0.05583 0.05583 1.07029 D37 -2.97515 -0.00007 0.00000 0.00102 0.00103 -2.97413 D38 0.82946 0.00001 0.00000 -0.00256 -0.00261 0.82685 D39 -1.19937 -0.00015 0.00000 -0.00206 -0.00203 -1.20140 D40 -0.71149 0.00002 0.00000 0.00633 0.00635 -0.70514 D41 3.09312 0.00010 0.00000 0.00275 0.00272 3.09584 D42 1.06430 -0.00006 0.00000 0.00325 0.00329 1.06759 D43 1.20247 0.00004 0.00000 0.00409 0.00410 1.20657 D44 -1.27610 0.00011 0.00000 0.00051 0.00046 -1.27564 D45 2.97826 -0.00005 0.00000 0.00101 0.00104 2.97930 D46 -1.53217 -0.00021 0.00000 -0.03485 -0.03484 -1.56700 D47 0.76888 -0.00023 0.00000 -0.03360 -0.03364 0.73524 D48 2.78636 -0.00018 0.00000 -0.03340 -0.03338 2.75298 D49 1.14822 -0.00009 0.00000 -0.05175 -0.05172 1.09650 D50 -3.05781 -0.00009 0.00000 -0.04753 -0.04748 -3.10529 D51 -0.92557 -0.00008 0.00000 -0.05051 -0.05047 -0.97604 D52 -1.33624 -0.00003 0.00000 -0.05484 -0.05482 -1.39106 D53 0.74092 -0.00003 0.00000 -0.05063 -0.05058 0.69033 D54 2.87316 -0.00002 0.00000 -0.05361 -0.05358 2.81958 D55 -3.02529 -0.00000 0.00000 -0.04890 -0.04880 -3.07409 D56 -0.94814 -0.00000 0.00000 -0.04468 -0.04457 -0.99270 D57 1.18411 0.00000 0.00000 -0.04766 -0.04756 1.13655 D58 1.79496 -0.00008 0.00000 0.00975 0.00996 1.80491 D59 -2.44519 -0.00006 0.00000 0.00873 0.00892 -2.43626 D60 -0.44717 -0.00005 0.00000 0.00870 0.00903 -0.43814 D61 -0.79287 0.00001 0.00000 0.01692 0.01727 -0.77561 D62 -2.87229 0.00002 0.00000 0.01649 0.01671 -2.85558 D63 1.36738 0.00004 0.00000 0.01486 0.01507 1.38245 D64 0.66643 -0.00011 0.00000 -0.02069 -0.02061 0.64582 D65 0.96767 0.00003 0.00000 0.03660 0.03660 1.00427 D66 3.05114 0.00006 0.00000 0.03438 0.03438 3.08552 D67 -1.15748 -0.00001 0.00000 0.03288 0.03288 -1.12460 D68 3.09287 0.00015 0.00000 0.03631 0.03631 3.12918 D69 -1.08375 0.00015 0.00000 0.03558 0.03558 -1.04818 D70 0.98585 0.00016 0.00000 0.03590 0.03590 1.02175 D71 1.00630 0.00003 0.00000 0.03976 0.03976 1.04606 D72 3.11286 0.00002 0.00000 0.03903 0.03903 -3.13130 D73 -1.10072 0.00003 0.00000 0.03935 0.03935 -1.06137 D74 -1.03797 0.00003 0.00000 0.04096 0.04096 -0.99701 D75 1.06859 0.00002 0.00000 0.04023 0.04023 1.10882 D76 3.13819 0.00003 0.00000 0.04055 0.04055 -3.10444 D77 1.02771 -0.00010 0.00000 -0.05461 -0.05462 0.97310 D78 3.13796 -0.00011 0.00000 -0.05658 -0.05658 3.08139 D79 -1.03486 -0.00010 0.00000 -0.05489 -0.05489 -1.08975 D80 -3.12648 -0.00003 0.00000 -0.05653 -0.05654 3.10017 D81 -1.01623 -0.00005 0.00000 -0.05850 -0.05850 -1.07472 D82 1.09413 -0.00004 0.00000 -0.05681 -0.05681 1.03733 D83 -1.07954 0.00007 0.00000 -0.05600 -0.05600 -1.13555 D84 1.03071 0.00006 0.00000 -0.05796 -0.05796 0.97274 D85 3.14107 0.00007 0.00000 -0.05627 -0.05627 3.08480 D86 -0.97821 0.00000 0.00000 0.01328 0.01328 -0.96493 D87 1.08748 -0.00003 0.00000 0.01475 0.01475 1.10223 D88 -3.08767 0.00002 0.00000 0.01426 0.01426 -3.07340 D89 3.14121 0.00002 0.00000 0.01060 0.01059 -3.13138 D90 -1.07629 -0.00001 0.00000 0.01207 0.01206 -1.06422 D91 1.03175 0.00003 0.00000 0.01158 0.01158 1.04333 D92 1.09829 0.00002 0.00000 0.01113 0.01113 1.10942 D93 -3.11921 -0.00001 0.00000 0.01260 0.01260 -3.10661 D94 -1.01117 0.00003 0.00000 0.01212 0.01212 -0.99906 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.177936 0.001800 NO RMS Displacement 0.050070 0.001200 NO Predicted change in Energy=-5.091171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206366 -0.076960 -0.237657 2 6 0 0.613080 -0.097717 1.240317 3 6 0 2.130506 -0.148412 1.449705 4 1 0 2.393048 -0.112295 2.513875 5 1 0 2.557052 -1.069165 1.032105 6 1 0 2.624757 0.697014 0.954804 7 1 0 0.206493 0.793703 1.740191 8 1 0 0.147190 -0.961875 1.736664 9 6 0 -1.311844 -0.066726 -0.461037 10 1 0 -1.762914 -0.983214 -0.047357 11 1 0 -1.744884 0.772063 0.102862 12 6 0 -1.670729 0.058530 -1.943017 13 6 0 -3.061723 0.074275 -2.319234 14 1 0 -3.242467 0.000227 -3.389000 15 6 0 -4.051491 0.955673 -1.595286 16 1 0 -3.760433 2.005609 -1.748060 17 1 0 -5.065029 0.820950 -1.979166 18 1 0 -4.056558 0.764336 -0.519749 19 1 0 -1.112144 -0.671149 -2.543860 20 1 0 0.625279 0.805438 -0.738933 21 1 0 0.639683 -0.954187 -0.743501 22 1 0 -1.168808 1.136084 -2.340577 23 8 0 -0.183832 2.137330 -2.755334 24 6 0 -0.513762 3.482554 -2.759198 25 6 0 -0.978468 3.979005 -1.363707 26 1 0 -1.230914 5.049199 -1.353405 27 1 0 -1.865772 3.420973 -1.038260 28 1 0 -0.187326 3.809033 -0.622320 29 6 0 0.747468 4.291465 -3.162705 30 1 0 1.122575 3.930753 -4.128529 31 1 0 0.555166 5.370729 -3.249038 32 1 0 1.542220 4.143058 -2.420247 33 6 0 -1.634412 3.787936 -3.790139 34 1 0 -1.328256 3.434129 -4.783068 35 1 0 -2.558040 3.260446 -3.518884 36 1 0 -1.870262 4.859274 -3.864865 37 35 0 -4.034014 -2.063679 -1.938000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533054 0.000000 3 C 2.560197 1.532643 0.000000 4 H 3.514791 2.188710 1.096673 0.000000 5 H 2.849999 2.183138 1.097323 1.771479 0.000000 6 H 2.805283 2.181733 1.097249 1.771827 1.769166 7 H 2.161004 1.099917 2.161895 2.490069 3.081687 8 H 2.164375 1.100083 2.162778 2.523831 2.513036 9 C 1.534589 2.569221 3.937941 4.751674 4.266464 10 H 2.176137 2.843863 4.254034 4.958874 4.453621 11 H 2.155033 2.758680 4.204748 4.870068 4.770773 12 C 2.539703 3.920945 5.099291 6.033851 5.291236 13 C 3.877659 5.119000 6.419792 7.290287 6.641504 14 H 4.672404 6.025397 7.232150 8.161839 7.370495 15 C 4.586811 5.559541 6.979116 7.717373 7.394323 16 H 4.727991 5.699297 7.040501 7.779135 7.556069 17 H 5.623762 6.591657 8.029479 8.756785 8.410495 18 H 4.354294 5.064236 6.556799 7.181140 7.036321 19 H 2.722150 4.198240 5.170744 6.178946 5.138963 20 H 1.097904 2.175608 2.822352 3.814184 3.222183 21 H 1.101440 2.160968 2.771638 3.793886 2.615779 22 H 2.790134 4.185712 5.186678 6.149063 5.488182 23 O 3.375505 4.647121 5.316307 6.282172 5.669105 24 C 4.421187 5.484910 6.155561 7.012687 6.672483 25 C 4.372948 5.092507 5.883585 6.568218 6.612400 26 H 5.439501 6.051318 6.794978 7.397971 7.581143 27 H 4.143701 4.870092 5.907682 6.575652 6.633938 28 H 3.924780 4.401450 5.032594 5.645429 5.836571 29 C 5.285057 6.218487 6.549780 7.370522 7.043251 30 H 5.660396 6.731468 6.983710 7.879205 7.327282 31 H 6.234372 7.075420 7.417601 8.164100 7.987989 32 H 4.935256 5.678662 5.808556 6.570958 6.333711 33 C 5.562913 6.742032 7.558134 8.436399 8.025823 34 H 5.945046 7.247337 7.977787 8.925839 8.318144 35 H 5.435685 6.631987 7.634766 8.501931 8.100692 36 H 6.468031 7.536686 8.326327 9.142245 8.872870 37 Br 4.981871 5.963404 7.290136 8.058177 7.297447 6 7 8 9 10 6 H 0.000000 7 H 2.544441 0.000000 8 H 3.082459 1.756583 0.000000 9 C 4.252614 2.809108 2.785671 0.000000 10 H 4.804076 3.198644 2.613749 1.102064 0.000000 11 H 4.452550 2.547388 3.042334 1.099579 1.761785 12 C 5.220750 4.198864 4.229197 1.529952 2.165007 13 C 6.591145 5.260964 5.274565 2.556336 2.822519 14 H 7.333380 6.231655 6.219955 3.507813 3.784549 15 C 7.151374 5.411291 5.692786 3.136477 3.375345 16 H 7.056099 5.419696 6.018204 3.456384 3.976874 17 H 8.231425 6.451612 6.644779 4.144766 4.229758 18 H 6.842427 4.825121 5.073726 2.868374 2.921966 19 H 5.298769 4.715685 4.471390 2.177925 2.598733 20 H 2.622673 2.514274 3.079050 2.142508 3.062845 21 H 3.090505 3.067817 2.528602 2.162367 2.501586 22 H 5.044150 4.319877 4.770448 2.236041 3.178560 23 O 4.871119 4.708230 5.467421 3.375510 4.423170 24 C 5.603869 5.290858 6.356302 4.303006 5.371922 25 C 5.397238 4.602658 5.940682 4.158592 5.193433 26 H 6.255840 5.453963 6.897877 5.193800 6.195061 27 H 5.617571 4.349323 5.564313 3.578277 4.515454 28 H 4.481048 3.850813 5.332754 4.038819 5.077272 29 C 5.779115 6.046931 7.208448 5.525721 6.620396 30 H 6.209178 6.717303 7.699979 5.946152 7.009214 31 H 6.618089 6.779612 8.070040 6.389412 7.483104 32 H 4.943488 5.505596 6.729514 5.450363 6.544706 33 C 7.085817 6.552778 7.502023 5.103468 6.065377 34 H 7.486073 7.202792 8.000544 5.562032 6.490671 35 H 7.310708 6.433143 7.264093 4.687591 5.540070 36 H 7.794794 7.228999 8.326645 6.013597 6.979940 37 Br 7.767172 6.298858 5.674469 3.685031 3.146400 11 12 13 14 15 11 H 0.000000 12 C 2.168006 0.000000 13 C 2.843857 1.441060 0.000000 14 H 3.877058 2.136498 1.087451 0.000000 15 C 2.870166 2.567843 1.510167 2.187421 0.000000 16 H 3.001663 2.862864 2.131780 2.642447 1.100190 17 H 3.919259 3.479061 2.164811 2.446007 1.092142 18 H 2.394064 2.866363 2.168877 3.078832 1.092436 19 H 3.080317 1.097934 2.099279 2.388154 3.490860 20 H 2.515434 2.698026 4.077492 4.757171 4.756900 21 H 3.063075 2.793284 4.152238 4.793815 5.136168 22 H 2.536684 1.253436 2.170489 2.586392 2.982930 23 O 3.531306 2.681815 3.567722 3.784705 4.207234 24 C 4.129625 3.705221 4.278088 4.468678 4.500594 25 C 3.608697 4.023053 4.527682 5.005815 4.317133 26 H 4.547391 5.044587 5.388373 5.803629 4.977059 27 H 2.886780 3.487500 3.777775 4.372959 3.341459 28 H 3.489278 4.243937 5.009001 5.612076 4.901030 29 C 5.409430 5.025241 5.745091 5.863916 6.050977 30 H 6.008686 5.251011 5.971124 5.920264 6.483778 31 H 6.137849 5.905909 6.480652 6.579050 6.591579 32 H 5.341791 5.218635 6.145038 6.402715 6.490731 33 C 4.925763 4.161928 4.241705 4.134428 4.322194 34 H 5.579649 4.424686 4.512650 4.171249 4.870391 35 H 4.468816 3.677356 3.441591 3.333818 3.353000 36 H 5.697707 5.174984 5.167666 5.071463 5.014663 37 Br 4.176921 3.176305 2.379398 2.644174 3.038791 16 17 18 19 20 16 H 0.000000 17 H 1.777301 0.000000 18 H 1.771214 1.774857 0.000000 19 H 3.848605 4.262692 3.850612 0.000000 20 H 4.657598 5.823919 4.687146 2.908042 0.000000 21 H 5.397273 6.100961 5.005804 2.527905 1.759690 22 H 2.797082 3.925617 3.434052 1.819512 2.427620 23 O 3.718068 5.114820 4.677710 2.965475 2.548425 24 C 3.707376 5.329786 4.995523 4.202104 3.542010 25 C 3.432397 5.201162 4.530012 4.799433 3.610246 26 H 3.977142 5.741960 5.199933 5.844114 4.672530 27 H 2.469173 4.228554 3.482258 4.424957 3.624356 28 H 4.157730 5.878916 4.924597 4.961817 3.113761 29 C 5.248574 6.872435 6.519549 5.335603 4.247585 30 H 5.763382 7.251006 7.062076 5.355618 4.637268 31 H 5.674625 7.341639 7.066533 6.307257 5.210319 32 H 5.756618 7.408555 6.809844 5.498865 3.848026 33 C 3.444813 4.883826 5.069951 4.659336 4.828183 34 H 4.143360 5.352948 5.722528 4.681246 5.203974 35 H 2.481166 3.821894 4.179825 4.301015 4.887608 36 H 4.024552 5.483654 5.721732 5.736321 5.694977 37 Br 4.082894 3.063621 3.163797 3.292951 5.601661 21 22 23 24 25 21 H 0.000000 22 H 3.192260 0.000000 23 O 3.779303 1.464478 0.000000 24 C 5.007808 2.471892 1.385098 0.000000 25 C 5.228714 3.012093 2.441278 1.552357 0.000000 26 H 6.317576 4.036190 3.397170 2.223722 1.099614 27 H 5.050368 2.720754 2.724886 2.189372 1.097554 28 H 4.836000 3.325713 2.710046 2.186183 1.097474 29 C 5.777632 3.782121 2.381925 1.551727 2.512544 30 H 5.962738 4.032045 2.609354 2.180264 3.472888 31 H 6.803633 4.661503 3.353316 2.224356 2.800608 32 H 5.441319 4.049433 2.667298 2.185913 2.738075 33 C 6.077931 3.057832 2.428889 1.553046 2.520782 34 H 6.280781 3.357410 2.665164 2.182154 3.480126 35 H 5.974221 2.798444 2.735190 2.192150 2.766977 36 H 7.059680 4.083826 3.388818 2.226646 2.797493 37 Br 4.949873 4.313926 5.756771 6.620214 6.795602 26 27 28 29 30 26 H 0.000000 27 H 1.775804 0.000000 28 H 1.778080 1.772223 0.000000 29 C 2.785987 3.478512 2.749570 0.000000 30 H 3.806724 4.328955 3.744884 1.097103 0.000000 31 H 2.624289 3.814450 3.144811 1.099657 1.780165 32 H 3.106367 3.747760 2.517031 1.097679 1.771836 33 C 2.773314 2.785862 3.482754 2.514074 2.781345 34 H 3.792166 3.783211 4.330600 2.769338 2.584884 35 H 3.106477 2.580407 3.783029 3.480839 3.790501 36 H 2.598513 3.171502 3.801234 2.769106 3.144637 37 Br 7.667604 5.965921 7.142602 8.046759 8.205001 31 32 33 34 35 31 H 0.000000 32 H 1.779985 0.000000 33 C 2.755409 3.477600 0.000000 34 H 3.106597 3.784856 1.097643 0.000000 35 H 3.770698 4.335681 1.097685 1.772201 0.000000 36 H 2.554121 3.774245 1.099534 1.779862 1.774540 37 Br 8.834581 8.357663 6.590137 6.755844 5.746652 36 37 36 H 0.000000 37 Br 7.504793 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586926 2.296381 -0.306236 2 6 0 -0.782710 3.558587 0.541562 3 6 0 -1.696596 4.596055 -0.119849 4 1 0 -1.857930 5.464946 0.529529 5 1 0 -1.266406 4.959072 -1.061801 6 1 0 -2.678740 4.165044 -0.351321 7 1 0 -1.200292 3.276732 1.519314 8 1 0 0.196043 4.015137 0.750816 9 6 0 0.358346 1.266667 0.327099 10 1 0 1.365699 1.697783 0.445101 11 1 0 0.000196 1.037037 1.341037 12 6 0 0.442872 -0.016983 -0.501062 13 6 0 1.298746 -1.081584 -0.041979 14 1 0 1.437543 -1.890661 -0.755197 15 6 0 1.264572 -1.539025 1.396835 16 1 0 0.263108 -1.940843 1.611385 17 1 0 1.997997 -2.325933 1.585611 18 1 0 1.448877 -0.715442 2.090491 19 1 0 0.636041 0.211032 -1.557544 20 1 0 -1.550244 1.801427 -0.486324 21 1 0 -0.197417 2.583189 -1.295777 22 1 0 -0.720819 -0.478891 -0.560768 23 8 0 -2.131432 -0.641828 -0.918983 24 6 0 -2.964217 -1.427538 -0.139479 25 6 0 -3.011840 -0.950503 1.336996 26 1 0 -3.680295 -1.560591 1.961584 27 1 0 -2.008810 -0.988765 1.780944 28 1 0 -3.357809 0.089940 1.384246 29 6 0 -4.400294 -1.339320 -0.720647 30 1 0 -4.387905 -1.631237 -1.778128 31 1 0 -5.116767 -1.985575 -0.193138 32 1 0 -4.765207 -0.305584 -0.664714 33 6 0 -2.523581 -2.916575 -0.163172 34 1 0 -2.473766 -3.269801 -1.201232 35 1 0 -1.522885 -3.026547 0.274352 36 1 0 -3.206024 -3.576310 0.391802 37 35 0 3.580201 -0.432786 -0.230538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5085046 0.2607053 0.1868476 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.2286441407 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999952 0.001437 0.000341 -0.009646 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= 21274707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1002. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1860 942. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1002. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2659 2391. Error on total polarization charges = 0.01031 SCF Done: E(RB3LYP) = -3080.64328218 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0068 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 0.000094657 0.000142968 0.000026243 2 6 -0.000091537 -0.000021143 0.000000799 3 6 0.000013932 0.000013385 -0.000003693 4 1 0.000004203 -0.000165108 -0.000000374 5 1 0.000025380 0.000064250 -0.000136428 6 1 0.000016997 0.000083437 0.000130505 7 1 -0.000041553 0.000024478 -0.000100344 8 1 0.000014115 0.000037225 0.000125275 9 6 0.000143091 -0.000056682 -0.000053402 10 1 0.000061479 -0.000063550 -0.000221792 11 1 -0.000008568 0.000076388 0.000041074 12 6 -0.000311097 0.000113389 0.000070983 13 6 -0.000955422 0.000601456 0.000666219 14 1 0.000111942 0.000134353 -0.000049733 15 6 0.001083189 -0.000868196 -0.000556490 16 1 0.000009723 0.000189429 -0.000223729 17 1 0.000065117 -0.000045644 0.000013532 18 1 -0.000033631 0.000129320 0.000325546 19 1 -0.000084797 0.000045368 -0.000115996 20 1 0.000054238 -0.000649041 0.000028641 21 1 -0.000072080 -0.000115894 0.000076495 22 1 0.000024352 0.000037203 0.000065249 23 8 0.000018287 0.000491939 0.000285624 24 6 0.000057175 0.000255457 -0.000055889 25 6 -0.000225299 0.000043738 -0.000209575 26 1 0.000100380 0.000015202 0.000020240 27 1 -0.000096842 0.000126196 -0.000048964 28 1 0.000068840 -0.000172360 0.000106602 29 6 0.000061577 0.000117192 0.000016112 30 1 -0.000114612 0.000168578 -0.000153145 31 1 0.000095094 0.000031210 0.000278761 32 1 0.000052023 -0.000217773 -0.000140529 33 6 0.000013065 -0.000373765 -0.000185587 34 1 -0.000071571 0.000091784 0.000045320 35 1 0.000031459 -0.000222959 0.000012353 36 1 0.000030459 -0.000017368 -0.000009455 37 35 -0.000143764 -0.000044463 -0.000070448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083189 RMS 0.000234795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001229976 RMS 0.000224672 Search for a saddle point. Step number 34 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 21 22 23 24 26 27 29 30 31 32 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 --- -0.03107 0.00163 0.00200 0.00234 0.00290 Eigenvalues --- 0.00401 0.00443 0.00558 0.00636 0.00835 Eigenvalues --- 0.01021 0.02003 0.02166 0.02778 0.03086 Eigenvalues --- 0.03303 0.03397 0.03633 0.03846 0.03987 Eigenvalues --- 0.04007 0.04055 0.04191 0.04417 0.04548 Eigenvalues --- 0.04569 0.04577 0.04621 0.04717 0.04722 Eigenvalues --- 0.04803 0.04858 0.04889 0.05319 0.06005 Eigenvalues --- 0.06301 0.06440 0.06621 0.06819 0.07151 Eigenvalues --- 0.07411 0.07572 0.07775 0.08427 0.09787 Eigenvalues --- 0.09966 0.11078 0.11429 0.11747 0.11971 Eigenvalues --- 0.12234 0.12385 0.12492 0.12529 0.12812 Eigenvalues --- 0.13316 0.13561 0.13655 0.14127 0.14405 Eigenvalues --- 0.14589 0.15789 0.16118 0.16252 0.17328 Eigenvalues --- 0.17635 0.18020 0.18515 0.20232 0.21436 Eigenvalues --- 0.22766 0.24327 0.24444 0.25696 0.27864 Eigenvalues --- 0.28457 0.29542 0.31348 0.31945 0.32286 Eigenvalues --- 0.32439 0.32677 0.32726 0.32748 0.32942 Eigenvalues --- 0.33038 0.33152 0.33171 0.33272 0.33323 Eigenvalues --- 0.33371 0.33472 0.33522 0.33569 0.33720 Eigenvalues --- 0.33853 0.33935 0.34050 0.34194 0.34290 Eigenvalues --- 0.34480 0.38771 0.44824 0.79319 1.65575 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 -0.69395 0.40892 0.39401 -0.13367 -0.12102 D61 R14 A44 D42 D44 1 -0.10647 -0.10356 -0.10109 0.09278 -0.09099 RFO step: Lambda0=9.634775557D-08 Lambda=-2.23688014D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03355297 RMS(Int)= 0.00052763 Iteration 2 RMS(Cart)= 0.00070751 RMS(Int)= 0.00002574 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00002574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89705 0.00007 0.00000 0.00024 0.00024 2.89729 R2 2.89995 0.00009 0.00000 0.00025 0.00025 2.90020 R3 2.07474 -0.00051 0.00000 -0.00029 -0.00029 2.07444 R4 2.08142 0.00002 0.00000 -0.00016 -0.00016 2.08126 R5 2.89628 0.00007 0.00000 -0.00001 -0.00001 2.89627 R6 2.07854 0.00001 0.00000 -0.00005 -0.00005 2.07850 R7 2.07886 0.00001 0.00000 -0.00002 -0.00002 2.07883 R8 2.07241 0.00001 0.00000 0.00000 0.00000 2.07241 R9 2.07364 -0.00002 0.00000 0.00004 0.00004 2.07368 R10 2.07350 0.00003 0.00000 -0.00002 -0.00002 2.07348 R11 2.08260 -0.00006 0.00000 -0.00039 -0.00039 2.08221 R12 2.07790 0.00008 0.00000 0.00000 0.00000 2.07791 R13 2.89119 0.00012 0.00000 -0.00009 -0.00009 2.89110 R14 2.72321 -0.00020 0.00000 0.00060 0.00060 2.72381 R15 2.07479 -0.00000 0.00000 0.00013 0.00013 2.07492 R16 2.36865 0.00028 0.00000 -0.00170 -0.00170 2.36695 R17 2.05498 0.00002 0.00000 0.00028 0.00028 2.05526 R18 2.85380 -0.00123 0.00000 -0.00190 -0.00194 2.85186 R19 4.49641 0.00009 0.00000 -0.00274 -0.00269 4.49372 R20 2.07906 0.00020 0.00000 0.00039 0.00039 2.07945 R21 2.06385 -0.00006 0.00000 -0.00019 -0.00019 2.06366 R22 2.06440 0.00019 0.00000 0.00065 0.00071 2.06511 R23 5.97871 -0.00001 0.00000 0.04232 0.04229 6.02100 R24 2.76746 0.00016 0.00000 0.00307 0.00307 2.77053 R25 2.61746 -0.00018 0.00000 -0.00006 -0.00006 2.61739 R26 2.93353 -0.00009 0.00000 -0.00014 -0.00014 2.93338 R27 2.93234 0.00011 0.00000 -0.00004 -0.00004 2.93230 R28 2.93483 0.00002 0.00000 -0.00005 -0.00005 2.93479 R29 2.07797 -0.00001 0.00000 -0.00010 -0.00010 2.07786 R30 2.07408 0.00001 0.00000 -0.00022 -0.00022 2.07385 R31 2.07392 0.00013 0.00000 0.00017 0.00017 2.07409 R32 2.07322 0.00004 0.00000 0.00037 0.00037 2.07359 R33 2.07805 -0.00001 0.00000 -0.00007 -0.00007 2.07798 R34 2.07431 -0.00004 0.00000 -0.00042 -0.00042 2.07389 R35 2.07424 -0.00008 0.00000 -0.00034 -0.00034 2.07390 R36 2.07432 0.00009 0.00000 0.00007 0.00007 2.07439 R37 2.07782 -0.00003 0.00000 0.00016 0.00016 2.07798 A1 1.98547 -0.00026 0.00000 -0.00141 -0.00141 1.98405 A2 1.92818 0.00004 0.00000 -0.00100 -0.00100 1.92718 A3 1.90456 0.00010 0.00000 -0.00029 -0.00029 1.90427 A4 1.88143 0.00019 0.00000 0.00257 0.00257 1.88400 A5 1.90463 0.00004 0.00000 -0.00001 -0.00001 1.90462 A6 1.85492 -0.00010 0.00000 0.00028 0.00028 1.85520 A7 1.97667 0.00007 0.00000 0.00081 0.00081 1.97748 A8 1.90614 -0.00002 0.00000 -0.00053 -0.00053 1.90561 A9 1.91056 -0.00001 0.00000 -0.00026 -0.00026 1.91030 A10 1.90784 -0.00004 0.00000 -0.00023 -0.00023 1.90761 A11 1.90887 0.00000 0.00000 0.00024 0.00024 1.90912 A12 1.84942 -0.00000 0.00000 -0.00010 -0.00010 1.84933 A13 1.94819 -0.00000 0.00000 -0.00029 -0.00029 1.94790 A14 1.93973 0.00003 0.00000 0.00004 0.00004 1.93977 A15 1.93785 0.00003 0.00000 0.00041 0.00041 1.93826 A16 1.87954 -0.00001 0.00000 -0.00015 -0.00015 1.87938 A17 1.88017 -0.00003 0.00000 -0.00008 -0.00008 1.88008 A18 1.87525 -0.00002 0.00000 0.00007 0.00007 1.87532 A19 1.92276 -0.00042 0.00000 -0.00183 -0.00183 1.92093 A20 1.89659 -0.00008 0.00000 0.00022 0.00022 1.89680 A21 1.95370 0.00086 0.00000 0.00185 0.00185 1.95555 A22 1.85530 0.00019 0.00000 0.00115 0.00115 1.85645 A23 1.91312 -0.00024 0.00000 -0.00127 -0.00127 1.91184 A24 1.91976 -0.00034 0.00000 -0.00015 -0.00015 1.91960 A25 2.07168 -0.00012 0.00000 -0.00141 -0.00141 2.07027 A26 1.93514 -0.00011 0.00000 0.00088 0.00087 1.93602 A27 1.85843 0.00067 0.00000 -0.00036 -0.00035 1.85807 A28 1.93422 0.00015 0.00000 -0.00214 -0.00214 1.93207 A29 1.86955 -0.00067 0.00000 0.00319 0.00319 1.87273 A30 1.76607 0.00011 0.00000 0.00038 0.00038 1.76645 A31 2.00040 0.00009 0.00000 -0.00077 -0.00078 1.99963 A32 2.11047 -0.00028 0.00000 -0.00016 -0.00021 2.11026 A33 1.92068 0.00017 0.00000 -0.00147 -0.00140 1.91928 A34 1.98493 0.00006 0.00000 -0.00067 -0.00061 1.98432 A35 1.59932 -0.00005 0.00000 0.00308 0.00307 1.60238 A36 1.75157 0.00011 0.00000 0.00115 0.00110 1.75267 A37 1.89339 -0.00018 0.00000 -0.00144 -0.00136 1.89203 A38 1.94737 -0.00008 0.00000 -0.00012 -0.00018 1.94719 A39 1.95280 0.00025 0.00000 0.00108 0.00104 1.95384 A40 1.89065 0.00003 0.00000 -0.00143 -0.00143 1.88921 A41 1.88083 0.00004 0.00000 0.00135 0.00133 1.88216 A42 1.89668 -0.00006 0.00000 0.00052 0.00057 1.89725 A43 1.28198 -0.00022 0.00000 -0.01982 -0.01985 1.26214 A44 2.09970 -0.00075 0.00000 -0.00923 -0.00923 2.09047 A45 1.95994 0.00005 0.00000 -0.00024 -0.00024 1.95970 A46 1.88958 0.00014 0.00000 0.00232 0.00232 1.89190 A47 1.94411 -0.00032 0.00000 -0.00341 -0.00341 1.94070 A48 1.88637 -0.00008 0.00000 0.00025 0.00025 1.88662 A49 1.89425 0.00006 0.00000 0.00001 0.00001 1.89427 A50 1.88743 0.00017 0.00000 0.00124 0.00124 1.88867 A51 1.96969 -0.00002 0.00000 -0.00024 -0.00024 1.96945 A52 1.92407 0.00003 0.00000 0.00101 0.00101 1.92507 A53 1.91979 -0.00003 0.00000 -0.00056 -0.00056 1.91923 A54 1.88226 -0.00003 0.00000 -0.00012 -0.00012 1.88214 A55 1.88588 0.00004 0.00000 0.00033 0.00033 1.88622 A56 1.87940 0.00001 0.00000 -0.00044 -0.00044 1.87896 A57 1.91285 0.00003 0.00000 0.00305 0.00305 1.91590 A58 1.97133 0.00003 0.00000 -0.00015 -0.00015 1.97118 A59 1.91997 -0.00005 0.00000 -0.00255 -0.00255 1.91742 A60 1.88953 -0.00001 0.00000 -0.00059 -0.00059 1.88894 A61 1.87911 0.00001 0.00000 -0.00031 -0.00030 1.87880 A62 1.88853 0.00000 0.00000 0.00052 0.00052 1.88905 A63 1.91330 0.00010 0.00000 0.00042 0.00042 1.91372 A64 1.92691 -0.00017 0.00000 -0.00242 -0.00242 1.92449 A65 1.97304 0.00005 0.00000 0.00153 0.00153 1.97457 A66 1.87899 -0.00003 0.00000 -0.00034 -0.00034 1.87865 A67 1.88853 -0.00007 0.00000 -0.00065 -0.00065 1.88788 A68 1.88024 0.00012 0.00000 0.00141 0.00141 1.88166 A69 0.75477 -0.00013 0.00000 -0.00613 -0.00617 0.74860 A70 2.89889 0.00116 0.00000 0.00626 0.00626 2.90515 A71 2.92087 0.00090 0.00000 0.00594 0.00594 2.92681 D1 3.11273 0.00003 0.00000 0.01119 0.01119 3.12392 D2 -1.03995 0.00001 0.00000 0.01106 0.01106 -1.02889 D3 0.97767 -0.00001 0.00000 0.01051 0.01051 0.98818 D4 -1.05179 0.00012 0.00000 0.01279 0.01279 -1.03900 D5 1.07872 0.00010 0.00000 0.01266 0.01266 1.09138 D6 3.09634 0.00008 0.00000 0.01210 0.01210 3.10845 D7 0.98150 0.00008 0.00000 0.01239 0.01239 0.99389 D8 3.11200 0.00006 0.00000 0.01226 0.01226 3.12426 D9 -1.15356 0.00004 0.00000 0.01171 0.01171 -1.14185 D10 -1.08196 -0.00009 0.00000 -0.02246 -0.02247 -1.10443 D11 0.94408 -0.00014 0.00000 -0.02198 -0.02198 0.92210 D12 3.06777 -0.00007 0.00000 -0.02082 -0.02082 3.04695 D13 3.05672 -0.00010 0.00000 -0.02212 -0.02212 3.03460 D14 -1.20042 -0.00015 0.00000 -0.02163 -0.02163 -1.22205 D15 0.92327 -0.00008 0.00000 -0.02047 -0.02047 0.90279 D16 1.04923 -0.00010 0.00000 -0.02382 -0.02382 1.02541 D17 3.07527 -0.00015 0.00000 -0.02333 -0.02333 3.05195 D18 -1.08422 -0.00008 0.00000 -0.02217 -0.02217 -1.10639 D19 3.09249 0.00008 0.00000 0.02850 0.02850 3.12099 D20 -1.09202 0.00008 0.00000 0.02814 0.02814 -1.06388 D21 0.99429 0.00010 0.00000 0.02853 0.02853 1.02282 D22 0.96293 0.00008 0.00000 0.02880 0.02880 0.99173 D23 3.06160 0.00009 0.00000 0.02843 0.02843 3.09004 D24 -1.13527 0.00010 0.00000 0.02882 0.02882 -1.10644 D25 -1.05471 0.00011 0.00000 0.02891 0.02891 -1.02580 D26 1.04397 0.00011 0.00000 0.02855 0.02855 1.07251 D27 3.13028 0.00013 0.00000 0.02894 0.02894 -3.12397 D28 3.13499 -0.00012 0.00000 -0.03123 -0.03123 3.10376 D29 0.86642 -0.00011 0.00000 -0.02760 -0.02760 0.83882 D30 -1.04003 -0.00054 0.00000 -0.02825 -0.02825 -1.06828 D31 0.99604 0.00001 0.00000 -0.02926 -0.02926 0.96678 D32 -1.27253 0.00002 0.00000 -0.02563 -0.02563 -1.29816 D33 3.10420 -0.00041 0.00000 -0.02628 -0.02628 3.07792 D34 -1.03788 0.00012 0.00000 -0.02982 -0.02982 -1.06770 D35 2.97674 0.00012 0.00000 -0.02619 -0.02619 2.95055 D36 1.07029 -0.00030 0.00000 -0.02684 -0.02684 1.04345 D37 -2.97413 0.00009 0.00000 -0.00088 -0.00088 -2.97501 D38 0.82685 0.00026 0.00000 0.00185 0.00182 0.82867 D39 -1.20140 0.00016 0.00000 0.00164 0.00166 -1.19974 D40 -0.70514 -0.00003 0.00000 -0.00314 -0.00313 -0.70827 D41 3.09584 0.00014 0.00000 -0.00041 -0.00043 3.09541 D42 1.06759 0.00004 0.00000 -0.00061 -0.00059 1.06700 D43 1.20657 -0.00017 0.00000 -0.00206 -0.00205 1.20451 D44 -1.27564 -0.00000 0.00000 0.00067 0.00065 -1.27499 D45 2.97930 -0.00010 0.00000 0.00047 0.00049 2.97978 D46 -1.56700 -0.00020 0.00000 0.01438 0.01439 -1.55261 D47 0.73524 -0.00061 0.00000 0.01303 0.01302 0.74826 D48 2.75298 -0.00045 0.00000 0.01221 0.01221 2.76518 D49 1.09650 0.00001 0.00000 0.03420 0.03422 1.13072 D50 -3.10529 -0.00011 0.00000 0.03145 0.03147 -3.07382 D51 -0.97604 -0.00006 0.00000 0.03281 0.03282 -0.94322 D52 -1.39106 0.00017 0.00000 0.03695 0.03696 -1.35410 D53 0.69033 0.00004 0.00000 0.03419 0.03421 0.72454 D54 2.81958 0.00009 0.00000 0.03555 0.03556 2.85515 D55 -3.07409 0.00016 0.00000 0.03313 0.03317 -3.04092 D56 -0.99270 0.00004 0.00000 0.03037 0.03042 -0.96228 D57 1.13655 0.00008 0.00000 0.03173 0.03177 1.16832 D58 1.80491 -0.00025 0.00000 -0.00684 -0.00674 1.79817 D59 -2.43626 -0.00014 0.00000 -0.00668 -0.00660 -2.44286 D60 -0.43814 -0.00008 0.00000 -0.00658 -0.00643 -0.44457 D61 -0.77561 -0.00010 0.00000 -0.01246 -0.01230 -0.78791 D62 -2.85558 -0.00005 0.00000 -0.01219 -0.01209 -2.86767 D63 1.38245 -0.00008 0.00000 -0.01152 -0.01143 1.37102 D64 0.64582 -0.00023 0.00000 0.01412 0.01415 0.65996 D65 1.00427 -0.00020 0.00000 -0.03255 -0.03255 0.97172 D66 3.08552 -0.00018 0.00000 -0.03087 -0.03087 3.05465 D67 -1.12460 -0.00007 0.00000 -0.02991 -0.02991 -1.15452 D68 3.12918 0.00009 0.00000 -0.01938 -0.01937 3.10981 D69 -1.04818 0.00006 0.00000 -0.01898 -0.01898 -1.06716 D70 1.02175 0.00007 0.00000 -0.01925 -0.01925 1.00250 D71 1.04606 -0.00006 0.00000 -0.02226 -0.02226 1.02379 D72 -3.13130 -0.00009 0.00000 -0.02187 -0.02187 3.13001 D73 -1.06137 -0.00007 0.00000 -0.02213 -0.02213 -1.08351 D74 -0.99701 -0.00025 0.00000 -0.02387 -0.02387 -1.02088 D75 1.10882 -0.00028 0.00000 -0.02348 -0.02348 1.08534 D76 -3.10444 -0.00026 0.00000 -0.02374 -0.02374 -3.12818 D77 0.97310 0.00006 0.00000 0.03962 0.03962 1.01272 D78 3.08139 0.00008 0.00000 0.04092 0.04092 3.12231 D79 -1.08975 0.00007 0.00000 0.03968 0.03968 -1.05007 D80 3.10017 0.00015 0.00000 0.04084 0.04084 3.14102 D81 -1.07472 0.00017 0.00000 0.04214 0.04214 -1.03258 D82 1.03733 0.00016 0.00000 0.04090 0.04090 1.07823 D83 -1.13555 0.00027 0.00000 0.04166 0.04166 -1.09389 D84 0.97274 0.00029 0.00000 0.04296 0.04296 1.01570 D85 3.08480 0.00028 0.00000 0.04172 0.04172 3.12651 D86 -0.96493 -0.00008 0.00000 -0.01499 -0.01499 -0.97991 D87 1.10223 -0.00015 0.00000 -0.01661 -0.01661 1.08562 D88 -3.07340 -0.00010 0.00000 -0.01548 -0.01548 -3.08888 D89 -3.13138 0.00004 0.00000 -0.01241 -0.01241 3.13940 D90 -1.06422 -0.00004 0.00000 -0.01403 -0.01403 -1.07825 D91 1.04333 0.00002 0.00000 -0.01290 -0.01290 1.03043 D92 1.10942 0.00001 0.00000 -0.01338 -0.01338 1.09604 D93 -3.10661 -0.00007 0.00000 -0.01500 -0.01500 -3.12161 D94 -0.99906 -0.00001 0.00000 -0.01387 -0.01387 -1.01293 Item Value Threshold Converged? Maximum Force 0.001230 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.136713 0.001800 NO RMS Displacement 0.033523 0.001200 NO Predicted change in Energy=-1.183108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213812 -0.104043 -0.237852 2 6 0 0.622244 -0.086723 1.239824 3 6 0 2.138177 -0.166833 1.450793 4 1 0 2.400206 -0.131489 2.515116 5 1 0 2.546587 -1.097838 1.037754 6 1 0 2.650008 0.666326 0.952989 7 1 0 0.237710 0.830062 1.710359 8 1 0 0.135961 -0.922653 1.764136 9 6 0 -1.303970 -0.048978 -0.458464 10 1 0 -1.780762 -0.945866 -0.031440 11 1 0 -1.709283 0.810534 0.094743 12 6 0 -1.664988 0.065870 -1.940719 13 6 0 -3.057376 0.080484 -2.313022 14 1 0 -3.240530 -0.000389 -3.382032 15 6 0 -4.042646 0.969569 -1.594503 16 1 0 -3.769678 2.017923 -1.787684 17 1 0 -5.062076 0.810246 -1.952174 18 1 0 -4.021954 0.812002 -0.513310 19 1 0 -1.111411 -0.671096 -2.537410 20 1 0 0.663878 0.744345 -0.769575 21 1 0 0.614626 -1.013709 -0.712024 22 1 0 -1.159504 1.137403 -2.347113 23 8 0 -0.179332 2.140333 -2.774725 24 6 0 -0.520654 3.482659 -2.767015 25 6 0 -1.012221 3.956977 -1.373114 26 1 0 -1.255460 5.029008 -1.348368 27 1 0 -1.911128 3.401371 -1.077086 28 1 0 -0.238950 3.765774 -0.618039 29 6 0 0.737484 4.310054 -3.141586 30 1 0 1.109249 3.995729 -4.124973 31 1 0 0.544136 5.391972 -3.176693 32 1 0 1.535188 4.127317 -2.410364 33 6 0 -1.629632 3.786009 -3.811056 34 1 0 -1.299591 3.459359 -4.805438 35 1 0 -2.544782 3.231712 -3.565608 36 1 0 -1.888141 4.853235 -3.869031 37 35 0 -4.028396 -2.052255 -1.908907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533180 0.000000 3 C 2.560985 1.532639 0.000000 4 H 3.515665 2.188498 1.096673 0.000000 5 H 2.838422 2.183182 1.097346 1.771399 0.000000 6 H 2.818975 2.182014 1.097239 1.771765 1.769225 7 H 2.160706 1.099893 2.161701 2.499720 3.082224 8 H 2.164287 1.100070 2.162942 2.513308 2.523774 9 C 1.534720 2.568250 3.937961 4.750780 4.262108 10 H 2.174763 2.851083 4.261689 4.962726 4.460069 11 H 2.155311 2.748144 4.194886 4.861431 4.758527 12 C 2.541361 3.920531 5.101036 6.034833 5.287993 13 C 3.878280 5.117644 6.420378 7.289791 6.634798 14 H 4.672161 6.024120 7.232869 8.161583 7.364076 15 C 4.594625 5.559708 6.983396 7.720857 7.390598 16 H 4.772097 5.734484 7.082630 7.823140 7.588561 17 H 5.622261 6.580646 8.023623 8.748097 8.394773 18 H 4.342433 5.044775 6.539345 7.162798 7.014200 19 H 2.713989 4.196969 5.169126 6.176621 5.132724 20 H 1.097748 2.174877 2.816707 3.817213 3.194475 21 H 1.101356 2.160803 2.777802 3.792234 2.607925 22 H 2.806451 4.187985 5.196135 6.158156 5.494427 23 O 3.409913 4.660354 5.343114 6.308534 5.696611 24 C 4.449779 5.486479 6.178841 7.035225 6.698148 25 C 4.391339 5.084331 5.908068 6.593826 6.635402 26 H 5.453459 6.032844 6.807998 7.410879 7.595221 27 H 4.184209 4.894163 5.959792 6.631184 6.677323 28 H 3.914718 4.362916 5.039464 5.654243 5.844278 29 C 5.309440 6.208194 6.564633 7.381750 7.070009 30 H 5.720110 6.759041 7.033832 7.924095 7.393519 31 H 6.241159 7.037599 7.406409 8.145569 7.993059 32 H 4.936623 5.649377 5.806190 6.568564 6.341505 33 C 5.594513 6.751324 7.583429 8.462082 8.050076 34 H 5.987576 7.267278 8.006744 8.953949 8.348894 35 H 5.459951 6.643360 7.657969 8.528730 8.115293 36 H 6.494480 7.536949 8.349422 9.164863 8.897113 37 Br 4.958255 5.950317 7.271109 8.036681 7.268021 6 7 8 9 10 6 H 0.000000 7 H 2.533693 0.000000 8 H 3.082734 1.756490 0.000000 9 C 4.258850 2.802372 2.788667 0.000000 10 H 4.816636 3.203438 2.626492 1.101856 0.000000 11 H 4.445313 2.530095 3.032447 1.099580 1.762377 12 C 5.230037 4.187436 4.236337 1.529903 2.163876 13 C 6.601839 5.254243 5.275122 2.555500 2.808693 14 H 7.344069 6.222560 6.223689 3.507117 3.775092 15 C 7.167516 5.409531 5.685219 3.135023 3.350847 16 H 7.109885 5.450365 6.042883 3.481181 3.977968 17 H 8.242386 6.442227 6.620687 4.134344 4.188100 18 H 6.832739 4.805182 5.048172 2.851618 2.888813 19 H 5.302816 4.702887 4.485813 2.178561 2.608336 20 H 2.630214 2.517745 3.078518 2.144430 3.062339 21 H 3.120507 3.067491 2.523645 2.162409 2.491120 22 H 5.062111 4.302295 4.777492 2.235031 3.176210 23 O 4.906497 4.691132 5.484757 3.379787 4.428862 24 C 5.641211 5.259113 6.353680 4.291323 5.355658 25 C 5.445279 4.565932 5.913667 4.119391 5.140877 26 H 6.291416 5.405230 6.859009 5.155602 6.140795 27 H 5.692595 4.358782 5.564198 3.557561 4.473124 28 H 4.518937 3.777175 5.272255 3.963845 4.992077 29 C 5.805174 5.991785 7.197859 5.510703 6.606003 30 H 6.264548 6.695680 7.734300 5.968800 7.037652 31 H 6.619720 6.692398 8.028255 6.356744 7.447547 32 H 4.953122 5.434675 6.699738 5.414072 6.510913 33 C 7.123473 6.535336 7.508101 5.104219 6.057968 34 H 7.520628 7.192504 8.026341 5.586111 6.513724 35 H 7.347433 6.430087 7.269891 4.685818 5.525055 36 H 7.834340 7.199636 8.318080 6.000410 6.954726 37 Br 7.757720 6.293371 5.666491 3.679593 3.130630 11 12 13 14 15 11 H 0.000000 12 C 2.167854 0.000000 13 C 2.854411 1.441378 0.000000 14 H 3.884620 2.136377 1.087597 0.000000 15 C 2.885035 2.567060 1.509138 2.186199 0.000000 16 H 3.040813 2.874657 2.130029 2.625934 1.100399 17 H 3.928243 3.477706 2.163697 2.453498 1.092040 18 H 2.391271 2.854733 2.168984 3.082234 1.092810 19 H 3.079108 1.098001 2.098095 2.386709 3.488982 20 H 2.526523 2.693608 4.082974 4.756465 4.783576 21 H 3.062563 2.805677 4.152597 4.797707 5.138322 22 H 2.524234 1.252538 2.172592 2.587720 2.984476 23 O 3.513255 2.684425 3.569214 3.784501 4.205807 24 C 4.091791 3.696852 4.268005 4.461793 4.482726 25 C 3.541272 3.986101 4.482554 4.966071 4.261115 26 H 4.481523 5.015111 5.354003 5.776775 4.930318 27 H 2.850677 3.454275 3.724206 4.318802 3.274866 28 H 3.376890 4.179995 4.939419 5.552758 4.820824 29 C 5.357905 5.022654 5.742538 5.870463 6.033403 30 H 5.991294 5.283101 5.997756 5.953276 6.488679 31 H 6.063808 5.897052 6.475239 6.591162 6.565024 32 H 5.272874 5.192017 6.121926 6.386672 6.461365 33 C 4.910709 4.163994 4.244228 4.137132 4.320657 34 H 5.585329 4.455996 4.551785 4.214640 4.902399 35 H 4.467475 3.665633 3.429572 3.311230 3.353527 36 H 5.664532 5.165951 5.154360 5.061994 4.989813 37 Br 4.193860 3.173825 2.377976 2.645938 3.038170 16 17 18 19 20 16 H 0.000000 17 H 1.776467 0.000000 18 H 1.772546 1.775441 0.000000 19 H 3.854776 4.259652 3.842892 0.000000 20 H 4.723872 5.847174 4.693322 2.877563 0.000000 21 H 5.437827 6.090135 4.987042 2.535473 1.759686 22 H 2.810922 3.936125 3.415016 1.819119 2.442917 23 O 3.725563 5.127077 4.652333 2.971400 2.584649 24 C 3.696038 5.332005 4.946787 4.201832 3.590438 25 C 3.396376 5.161255 4.437187 4.773310 3.673496 26 H 3.947268 5.714268 5.112138 5.824582 4.730454 27 H 2.423445 4.172311 3.387958 4.399668 3.712816 28 H 4.109634 5.811851 4.800714 4.912330 3.157071 29 C 5.234637 6.877373 6.465018 5.347457 4.283239 30 H 5.760084 7.276923 7.036297 5.406565 4.693459 31 H 5.650004 7.343111 6.994205 6.317460 5.235359 32 H 5.742724 7.398432 6.743289 5.481368 3.859516 33 C 3.435107 4.908388 5.044110 4.664387 4.874681 34 H 4.157633 5.414352 5.730805 4.715933 5.245446 35 H 2.476826 3.847523 4.165760 4.282949 4.929533 36 H 3.988882 5.485796 5.669708 5.735395 5.744772 37 Br 4.080194 3.043728 3.186174 3.288073 5.580008 21 22 23 24 25 21 H 0.000000 22 H 3.232389 0.000000 23 O 3.851375 1.466103 0.000000 24 C 5.072394 2.466714 1.385064 0.000000 25 C 5.271755 2.986698 2.440986 1.552280 0.000000 26 H 6.357405 4.018867 3.396615 2.223442 1.099558 27 H 5.099572 2.702491 2.733371 2.189951 1.097436 28 H 4.856016 3.278025 2.701279 2.185774 1.097563 29 C 5.853232 3.780935 2.383869 1.551708 2.512693 30 H 6.081723 4.059318 2.631750 2.182631 3.474891 31 H 6.863841 4.657462 3.355315 2.224205 2.781070 32 H 5.491989 4.025538 2.649612 2.183866 2.755757 33 C 6.138240 3.062559 2.426026 1.553022 2.520712 34 H 6.358350 3.384446 2.668072 2.182305 3.480094 35 H 6.012355 2.791032 2.722492 2.190393 2.771603 36 H 7.116992 4.080999 3.387827 2.227765 2.792869 37 Br 4.905993 4.312364 5.756973 6.608774 6.745018 26 27 28 29 30 26 H 0.000000 27 H 1.775584 0.000000 28 H 1.778323 1.771917 0.000000 29 C 2.775672 3.478939 2.760064 0.000000 30 H 3.790654 4.331923 3.764188 1.097297 0.000000 31 H 2.590958 3.794623 3.131206 1.099618 1.779910 32 H 3.119070 3.765863 2.547687 1.097456 1.771617 33 C 2.783862 2.775208 3.482781 2.515165 2.764778 34 H 3.796983 3.778618 4.330492 2.764374 2.559929 35 H 3.131897 2.573527 3.780244 3.480789 3.774726 36 H 2.604789 3.146966 3.804123 2.778152 3.128125 37 Br 7.625462 5.909043 7.062274 8.044383 8.239203 31 32 33 34 35 31 H 0.000000 32 H 1.780111 0.000000 33 C 2.776113 3.477718 0.000000 34 H 3.128439 3.770746 1.097462 0.000000 35 H 3.789379 4.333919 1.097720 1.771865 0.000000 36 H 2.585642 3.791286 1.099618 1.779365 1.775550 37 Br 8.827902 8.330189 6.592235 6.798100 5.732895 36 37 36 H 0.000000 37 Br 7.490566 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548822 2.314150 -0.319124 2 6 0 -0.761607 3.559755 0.549111 3 6 0 -1.645218 4.619787 -0.117630 4 1 0 -1.795995 5.488318 0.534759 5 1 0 -1.195767 4.978896 -1.052084 6 1 0 -2.633427 4.211271 -0.363577 7 1 0 -1.212801 3.260244 1.506441 8 1 0 0.213711 4.002539 0.799816 9 6 0 0.355015 1.257337 0.330175 10 1 0 1.367873 1.665319 0.477678 11 1 0 -0.035421 1.027585 1.332098 12 6 0 0.435199 -0.021532 -0.505689 13 6 0 1.285594 -1.092214 -0.049578 14 1 0 1.421888 -1.898324 -0.766850 15 6 0 1.243646 -1.557871 1.385310 16 1 0 0.250630 -1.989442 1.581635 17 1 0 1.994900 -2.326125 1.580126 18 1 0 1.395136 -0.733709 2.086766 19 1 0 0.635515 0.210946 -1.559934 20 1 0 -1.511305 1.839814 -0.550818 21 1 0 -0.113541 2.617508 -1.284261 22 1 0 -0.730462 -0.474838 -0.573526 23 8 0 -2.142442 -0.637247 -0.933241 24 6 0 -2.969188 -1.415499 -0.140010 25 6 0 -2.973546 -0.949270 1.340594 26 1 0 -3.651563 -1.540989 1.972409 27 1 0 -1.965039 -1.025246 1.766629 28 1 0 -3.282304 0.102209 1.401460 29 6 0 -4.417788 -1.303519 -0.684820 30 1 0 -4.446184 -1.626801 -1.733029 31 1 0 -5.137213 -1.911741 -0.117675 32 1 0 -4.749424 -0.257950 -0.650016 33 6 0 -2.547484 -2.909467 -0.185869 34 1 0 -2.540486 -3.259155 -1.226106 35 1 0 -1.531746 -3.030222 0.212483 36 1 0 -3.215392 -3.564833 0.391671 37 35 0 3.567804 -0.447921 -0.226142 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5067348 0.2621216 0.1872806 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.9129130956 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999994 -0.001019 -0.000448 0.003352 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= 21258732. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1010. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2238 1017. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2637. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2042 1132. Error on total polarization charges = 0.01027 SCF Done: E(RB3LYP) = -3080.64343858 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0068 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 0.000009496 0.000012865 -0.000058268 2 6 0.000003613 -0.000017788 -0.000013155 3 6 -0.000001159 -0.000009254 -0.000015373 4 1 -0.000003513 -0.000065466 -0.000004667 5 1 0.000004184 0.000006785 -0.000053041 6 1 -0.000000094 0.000017060 0.000032225 7 1 -0.000007880 0.000006344 -0.000037671 8 1 0.000007614 0.000002240 0.000025179 9 6 0.000023017 -0.000146928 -0.000007024 10 1 0.000039972 -0.000031040 -0.000020744 11 1 0.000037993 0.000048950 -0.000025592 12 6 0.000029073 0.000037891 -0.000062704 13 6 -0.000680685 0.000506085 0.000532760 14 1 -0.000028878 0.000001623 0.000009688 15 6 0.000705435 -0.000556319 -0.000422326 16 1 0.000045394 0.000078959 -0.000005453 17 1 0.000009099 0.000029156 -0.000018244 18 1 -0.000085181 0.000123360 0.000085426 19 1 -0.000002257 0.000026622 -0.000032937 20 1 0.000038429 -0.000245254 0.000046140 21 1 -0.000025745 -0.000038633 0.000013882 22 1 -0.000139445 0.000063852 -0.000115046 23 8 0.000229400 0.000234955 0.000249860 24 6 -0.000136546 0.000000406 0.000004148 25 6 0.000008553 0.000105316 -0.000040352 26 1 0.000016999 0.000005585 0.000015808 27 1 0.000007141 -0.000019812 0.000013065 28 1 -0.000027372 -0.000019816 -0.000004765 29 6 -0.000034935 0.000001216 0.000014336 30 1 -0.000020019 0.000041679 -0.000004619 31 1 0.000013211 0.000007249 0.000054330 32 1 0.000024834 -0.000027605 -0.000008822 33 6 -0.000008089 -0.000113995 -0.000041970 34 1 -0.000042806 -0.000020774 0.000003437 35 1 0.000013076 0.000000569 -0.000010382 36 1 0.000024079 0.000013091 -0.000002051 37 35 -0.000046010 -0.000059173 -0.000095079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705435 RMS 0.000147956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000797682 RMS 0.000117617 Search for a saddle point. Step number 35 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 17 20 21 22 23 24 26 27 29 30 31 32 33 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 --- -0.03125 0.00145 0.00205 0.00258 0.00280 Eigenvalues --- 0.00376 0.00409 0.00626 0.00706 0.00884 Eigenvalues --- 0.01064 0.01974 0.02154 0.02782 0.03059 Eigenvalues --- 0.03304 0.03399 0.03639 0.03864 0.03984 Eigenvalues --- 0.04006 0.04057 0.04190 0.04423 0.04547 Eigenvalues --- 0.04573 0.04576 0.04618 0.04717 0.04722 Eigenvalues --- 0.04805 0.04852 0.04881 0.05306 0.06008 Eigenvalues --- 0.06303 0.06436 0.06627 0.06818 0.07151 Eigenvalues --- 0.07414 0.07572 0.07765 0.08426 0.09793 Eigenvalues --- 0.09969 0.11088 0.11441 0.11747 0.11971 Eigenvalues --- 0.12232 0.12383 0.12492 0.12534 0.12795 Eigenvalues --- 0.13317 0.13562 0.13656 0.14130 0.14408 Eigenvalues --- 0.14589 0.15770 0.16118 0.16258 0.17323 Eigenvalues --- 0.17603 0.17976 0.18492 0.20222 0.21459 Eigenvalues --- 0.22772 0.24324 0.24443 0.25698 0.27862 Eigenvalues --- 0.28458 0.29542 0.31348 0.31945 0.32286 Eigenvalues --- 0.32439 0.32674 0.32723 0.32747 0.32938 Eigenvalues --- 0.33026 0.33110 0.33167 0.33270 0.33323 Eigenvalues --- 0.33372 0.33464 0.33509 0.33568 0.33720 Eigenvalues --- 0.33838 0.33933 0.34051 0.34190 0.34288 Eigenvalues --- 0.34480 0.38745 0.44813 0.78741 1.65328 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.69681 -0.40640 -0.39521 0.13129 0.11777 D61 R14 A44 D44 D42 1 0.10465 0.10350 0.09940 0.09138 -0.08925 RFO step: Lambda0=2.965825265D-07 Lambda=-2.11944171D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01119867 RMS(Int)= 0.00005761 Iteration 2 RMS(Cart)= 0.00008143 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89729 0.00001 0.00000 0.00014 0.00014 2.89743 R2 2.90020 0.00004 0.00000 0.00016 0.00016 2.90036 R3 2.07444 -0.00019 0.00000 -0.00022 -0.00022 2.07422 R4 2.08126 0.00001 0.00000 -0.00007 -0.00007 2.08119 R5 2.89627 -0.00000 0.00000 -0.00010 -0.00010 2.89617 R6 2.07850 0.00001 0.00000 0.00001 0.00001 2.07851 R7 2.07883 -0.00000 0.00000 -0.00002 -0.00002 2.07881 R8 2.07241 0.00001 0.00000 0.00001 0.00001 2.07242 R9 2.07368 -0.00001 0.00000 0.00001 0.00001 2.07369 R10 2.07348 0.00001 0.00000 -0.00001 -0.00001 2.07347 R11 2.08221 -0.00000 0.00000 -0.00006 -0.00006 2.08214 R12 2.07791 0.00002 0.00000 -0.00000 -0.00000 2.07790 R13 2.89110 0.00007 0.00000 0.00003 0.00003 2.89112 R14 2.72381 0.00003 0.00000 0.00007 0.00007 2.72388 R15 2.07492 0.00000 0.00000 -0.00002 -0.00002 2.07490 R16 2.36695 0.00012 0.00000 0.00155 0.00155 2.36851 R17 2.05526 -0.00001 0.00000 0.00002 0.00002 2.05529 R18 2.85186 -0.00080 0.00000 0.00015 0.00014 2.85200 R19 4.49372 0.00004 0.00000 0.00074 0.00075 4.49447 R20 2.07945 0.00008 0.00000 -0.00005 -0.00005 2.07941 R21 2.06366 -0.00001 0.00000 -0.00002 -0.00002 2.06364 R22 2.06511 0.00002 0.00000 0.00016 0.00016 2.06527 R23 6.02100 0.00002 0.00000 0.00674 0.00674 6.02774 R24 2.77053 0.00006 0.00000 -0.00103 -0.00103 2.76950 R25 2.61739 -0.00005 0.00000 0.00006 0.00006 2.61745 R26 2.93338 -0.00003 0.00000 -0.00037 -0.00037 2.93301 R27 2.93230 -0.00003 0.00000 -0.00034 -0.00034 2.93197 R28 2.93479 0.00005 0.00000 0.00005 0.00005 2.93483 R29 2.07786 0.00000 0.00000 -0.00008 -0.00008 2.07778 R30 2.07385 0.00001 0.00000 -0.00006 -0.00006 2.07379 R31 2.07409 -0.00003 0.00000 -0.00016 -0.00016 2.07393 R32 2.07359 -0.00000 0.00000 0.00001 0.00001 2.07361 R33 2.07798 -0.00000 0.00000 -0.00001 -0.00001 2.07797 R34 2.07389 0.00001 0.00000 -0.00003 -0.00003 2.07386 R35 2.07390 0.00000 0.00000 -0.00005 -0.00005 2.07386 R36 2.07439 -0.00001 0.00000 -0.00009 -0.00009 2.07430 R37 2.07798 -0.00000 0.00000 0.00003 0.00003 2.07801 A1 1.98405 -0.00010 0.00000 -0.00063 -0.00063 1.98342 A2 1.92718 -0.00002 0.00000 -0.00115 -0.00115 1.92603 A3 1.90427 0.00005 0.00000 0.00015 0.00015 1.90442 A4 1.88400 0.00010 0.00000 0.00115 0.00115 1.88515 A5 1.90462 0.00001 0.00000 0.00021 0.00021 1.90483 A6 1.85520 -0.00004 0.00000 0.00035 0.00035 1.85555 A7 1.97748 0.00004 0.00000 0.00041 0.00041 1.97790 A8 1.90561 -0.00001 0.00000 -0.00043 -0.00043 1.90519 A9 1.91030 -0.00001 0.00000 0.00003 0.00003 1.91033 A10 1.90761 -0.00002 0.00000 -0.00019 -0.00019 1.90742 A11 1.90912 -0.00000 0.00000 0.00014 0.00014 1.90925 A12 1.84933 0.00001 0.00000 0.00001 0.00001 1.84933 A13 1.94790 -0.00001 0.00000 -0.00021 -0.00021 1.94769 A14 1.93977 0.00001 0.00000 0.00013 0.00013 1.93989 A15 1.93826 -0.00000 0.00000 0.00003 0.00003 1.93829 A16 1.87938 0.00000 0.00000 -0.00003 -0.00003 1.87935 A17 1.88008 -0.00000 0.00000 -0.00001 -0.00001 1.88007 A18 1.87532 0.00000 0.00000 0.00011 0.00011 1.87543 A19 1.92093 -0.00018 0.00000 -0.00099 -0.00099 1.91995 A20 1.89680 0.00001 0.00000 -0.00025 -0.00025 1.89655 A21 1.95555 0.00023 0.00000 0.00044 0.00044 1.95599 A22 1.85645 0.00006 0.00000 0.00085 0.00085 1.85730 A23 1.91184 0.00000 0.00000 0.00043 0.00043 1.91228 A24 1.91960 -0.00013 0.00000 -0.00047 -0.00047 1.91913 A25 2.07027 0.00008 0.00000 -0.00012 -0.00012 2.07016 A26 1.93602 -0.00016 0.00000 0.00016 0.00016 1.93618 A27 1.85807 0.00032 0.00000 -0.00015 -0.00015 1.85792 A28 1.93207 0.00011 0.00000 0.00038 0.00038 1.93245 A29 1.87273 -0.00045 0.00000 -0.00080 -0.00080 1.87193 A30 1.76645 0.00010 0.00000 0.00056 0.00056 1.76701 A31 1.99963 0.00006 0.00000 0.00013 0.00013 1.99976 A32 2.11026 -0.00013 0.00000 -0.00049 -0.00049 2.10977 A33 1.91928 0.00009 0.00000 0.00088 0.00088 1.92016 A34 1.98432 0.00000 0.00000 -0.00015 -0.00015 1.98417 A35 1.60238 -0.00007 0.00000 0.00060 0.00060 1.60298 A36 1.75267 0.00010 0.00000 -0.00062 -0.00062 1.75205 A37 1.89203 -0.00008 0.00000 -0.00032 -0.00032 1.89171 A38 1.94719 -0.00003 0.00000 -0.00016 -0.00016 1.94703 A39 1.95384 0.00016 0.00000 0.00015 0.00015 1.95399 A40 1.88921 0.00002 0.00000 -0.00018 -0.00018 1.88903 A41 1.88216 -0.00004 0.00000 0.00019 0.00019 1.88235 A42 1.89725 -0.00005 0.00000 0.00032 0.00032 1.89757 A43 1.26214 -0.00013 0.00000 -0.00337 -0.00337 1.25877 A44 2.09047 -0.00046 0.00000 -0.00155 -0.00155 2.08891 A45 1.95970 0.00011 0.00000 0.00011 0.00011 1.95980 A46 1.89190 0.00004 0.00000 0.00024 0.00024 1.89213 A47 1.94070 -0.00017 0.00000 -0.00082 -0.00082 1.93989 A48 1.88662 -0.00008 0.00000 -0.00002 -0.00002 1.88660 A49 1.89427 0.00004 0.00000 0.00044 0.00044 1.89470 A50 1.88867 0.00006 0.00000 0.00007 0.00007 1.88874 A51 1.96945 0.00000 0.00000 0.00014 0.00014 1.96958 A52 1.92507 -0.00001 0.00000 0.00015 0.00015 1.92522 A53 1.91923 0.00001 0.00000 -0.00036 -0.00036 1.91887 A54 1.88214 0.00001 0.00000 0.00025 0.00025 1.88238 A55 1.88622 0.00000 0.00000 0.00036 0.00036 1.88658 A56 1.87896 -0.00001 0.00000 -0.00056 -0.00056 1.87841 A57 1.91590 0.00001 0.00000 0.00062 0.00062 1.91652 A58 1.97118 -0.00001 0.00000 -0.00013 -0.00013 1.97105 A59 1.91742 0.00001 0.00000 -0.00040 -0.00040 1.91702 A60 1.88894 -0.00000 0.00000 -0.00014 -0.00014 1.88880 A61 1.87880 -0.00000 0.00000 -0.00004 -0.00004 1.87877 A62 1.88905 -0.00000 0.00000 0.00008 0.00008 1.88913 A63 1.91372 0.00003 0.00000 0.00023 0.00023 1.91395 A64 1.92449 -0.00000 0.00000 -0.00021 -0.00021 1.92428 A65 1.97457 0.00000 0.00000 0.00021 0.00021 1.97478 A66 1.87865 -0.00004 0.00000 -0.00025 -0.00025 1.87840 A67 1.88788 -0.00001 0.00000 -0.00022 -0.00022 1.88767 A68 1.88166 0.00001 0.00000 0.00022 0.00022 1.88187 A69 0.74860 -0.00011 0.00000 -0.00090 -0.00090 0.74770 A70 2.90515 0.00048 0.00000 0.00049 0.00049 2.90564 A71 2.92681 0.00052 0.00000 0.00256 0.00256 2.92938 D1 3.12392 0.00000 0.00000 0.00703 0.00703 3.13095 D2 -1.02889 -0.00001 0.00000 0.00676 0.00676 -1.02213 D3 0.98818 -0.00001 0.00000 0.00655 0.00655 0.99473 D4 -1.03900 0.00005 0.00000 0.00722 0.00722 -1.03177 D5 1.09138 0.00004 0.00000 0.00695 0.00695 1.09833 D6 3.10845 0.00004 0.00000 0.00674 0.00674 3.11519 D7 0.99389 0.00002 0.00000 0.00708 0.00708 1.00096 D8 3.12426 0.00001 0.00000 0.00680 0.00680 3.13107 D9 -1.14185 0.00001 0.00000 0.00659 0.00659 -1.13526 D10 -1.10443 -0.00003 0.00000 -0.00797 -0.00797 -1.11240 D11 0.92210 -0.00005 0.00000 -0.00764 -0.00764 0.91446 D12 3.04695 -0.00006 0.00000 -0.00812 -0.00812 3.03883 D13 3.03460 -0.00002 0.00000 -0.00691 -0.00691 3.02769 D14 -1.22205 -0.00003 0.00000 -0.00659 -0.00658 -1.22864 D15 0.90279 -0.00004 0.00000 -0.00707 -0.00707 0.89573 D16 1.02541 -0.00003 0.00000 -0.00805 -0.00805 1.01736 D17 3.05195 -0.00005 0.00000 -0.00772 -0.00772 3.04422 D18 -1.10639 -0.00006 0.00000 -0.00821 -0.00821 -1.11460 D19 3.12099 0.00002 0.00000 0.00790 0.00790 3.12889 D20 -1.06388 0.00002 0.00000 0.00781 0.00781 -1.05608 D21 1.02282 0.00003 0.00000 0.00805 0.00805 1.03087 D22 0.99173 0.00003 0.00000 0.00831 0.00831 1.00003 D23 3.09004 0.00003 0.00000 0.00821 0.00821 3.09825 D24 -1.10644 0.00003 0.00000 0.00845 0.00845 -1.09799 D25 -1.02580 0.00003 0.00000 0.00833 0.00833 -1.01747 D26 1.07251 0.00004 0.00000 0.00823 0.00823 1.08074 D27 -3.12397 0.00004 0.00000 0.00847 0.00847 -3.11550 D28 3.10376 -0.00001 0.00000 -0.01237 -0.01237 3.09139 D29 0.83882 -0.00008 0.00000 -0.01299 -0.01299 0.82583 D30 -1.06828 -0.00029 0.00000 -0.01363 -0.01363 -1.08191 D31 0.96678 0.00007 0.00000 -0.01172 -0.01172 0.95506 D32 -1.29816 0.00000 0.00000 -0.01234 -0.01234 -1.31050 D33 3.07792 -0.00021 0.00000 -0.01298 -0.01298 3.06494 D34 -1.06770 0.00006 0.00000 -0.01273 -0.01273 -1.08042 D35 2.95055 -0.00000 0.00000 -0.01334 -0.01334 2.93721 D36 1.04345 -0.00021 0.00000 -0.01399 -0.01399 1.02946 D37 -2.97501 0.00005 0.00000 -0.00191 -0.00191 -2.97692 D38 0.82867 0.00016 0.00000 -0.00109 -0.00109 0.82758 D39 -1.19974 0.00003 0.00000 -0.00065 -0.00065 -1.20039 D40 -0.70827 -0.00001 0.00000 -0.00140 -0.00140 -0.70967 D41 3.09541 0.00010 0.00000 -0.00057 -0.00057 3.09484 D42 1.06700 -0.00002 0.00000 -0.00014 -0.00014 1.06686 D43 1.20451 -0.00007 0.00000 -0.00098 -0.00098 1.20353 D44 -1.27499 0.00004 0.00000 -0.00016 -0.00016 -1.27515 D45 2.97978 -0.00008 0.00000 0.00028 0.00028 2.98006 D46 -1.55261 -0.00026 0.00000 0.00040 0.00040 -1.55222 D47 0.74826 -0.00040 0.00000 -0.00124 -0.00124 0.74702 D48 2.76518 -0.00028 0.00000 -0.00026 -0.00026 2.76492 D49 1.13072 -0.00007 0.00000 0.00557 0.00557 1.13629 D50 -3.07382 -0.00011 0.00000 0.00504 0.00504 -3.06878 D51 -0.94322 -0.00008 0.00000 0.00545 0.00545 -0.93777 D52 -1.35410 0.00002 0.00000 0.00629 0.00629 -1.34781 D53 0.72454 -0.00002 0.00000 0.00576 0.00576 0.73030 D54 2.85515 0.00001 0.00000 0.00617 0.00617 2.86132 D55 -3.04092 0.00005 0.00000 0.00594 0.00594 -3.03499 D56 -0.96228 0.00001 0.00000 0.00541 0.00541 -0.95687 D57 1.16832 0.00005 0.00000 0.00582 0.00582 1.17414 D58 1.79817 -0.00008 0.00000 -0.00161 -0.00161 1.79656 D59 -2.44286 -0.00003 0.00000 -0.00102 -0.00101 -2.44387 D60 -0.44457 -0.00004 0.00000 -0.00112 -0.00111 -0.44568 D61 -0.78791 -0.00005 0.00000 -0.00272 -0.00272 -0.79063 D62 -2.86767 -0.00003 0.00000 -0.00254 -0.00254 -2.87021 D63 1.37102 -0.00001 0.00000 -0.00260 -0.00259 1.36843 D64 0.65996 -0.00015 0.00000 0.00272 0.00272 0.66268 D65 0.97172 -0.00001 0.00000 -0.00590 -0.00590 0.96583 D66 3.05465 -0.00001 0.00000 -0.00570 -0.00570 3.04895 D67 -1.15452 -0.00001 0.00000 -0.00595 -0.00595 -1.16047 D68 3.10981 0.00006 0.00000 -0.00276 -0.00276 3.10704 D69 -1.06716 0.00007 0.00000 -0.00225 -0.00225 -1.06941 D70 1.00250 0.00005 0.00000 -0.00307 -0.00307 0.99944 D71 1.02379 -0.00001 0.00000 -0.00311 -0.00311 1.02069 D72 3.13001 0.00000 0.00000 -0.00259 -0.00259 3.12742 D73 -1.08351 -0.00002 0.00000 -0.00341 -0.00341 -1.08692 D74 -1.02088 -0.00006 0.00000 -0.00342 -0.00342 -1.02429 D75 1.08534 -0.00005 0.00000 -0.00290 -0.00290 1.08244 D76 -3.12818 -0.00007 0.00000 -0.00372 -0.00372 -3.13190 D77 1.01272 -0.00006 0.00000 0.00743 0.00743 1.02014 D78 3.12231 -0.00006 0.00000 0.00761 0.00761 3.12991 D79 -1.05007 -0.00006 0.00000 0.00734 0.00734 -1.04273 D80 3.14102 0.00005 0.00000 0.00769 0.00769 -3.13448 D81 -1.03258 0.00005 0.00000 0.00787 0.00787 -1.02471 D82 1.07823 0.00005 0.00000 0.00760 0.00760 1.08583 D83 -1.09389 0.00009 0.00000 0.00823 0.00823 -1.08566 D84 1.01570 0.00009 0.00000 0.00841 0.00841 1.02411 D85 3.12651 0.00009 0.00000 0.00814 0.00814 3.13466 D86 -0.97991 0.00004 0.00000 -0.00559 -0.00559 -0.98550 D87 1.08562 0.00002 0.00000 -0.00589 -0.00589 1.07973 D88 -3.08888 0.00003 0.00000 -0.00562 -0.00562 -3.09450 D89 3.13940 -0.00000 0.00000 -0.00549 -0.00549 3.13391 D90 -1.07825 -0.00003 0.00000 -0.00578 -0.00578 -1.08404 D91 1.03043 -0.00001 0.00000 -0.00552 -0.00551 1.02491 D92 1.09604 0.00003 0.00000 -0.00574 -0.00574 1.09030 D93 -3.12161 0.00000 0.00000 -0.00604 -0.00604 -3.12765 D94 -1.01293 0.00002 0.00000 -0.00577 -0.00577 -1.01870 Item Value Threshold Converged? Maximum Force 0.000798 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.051388 0.001800 NO RMS Displacement 0.011193 0.001200 NO Predicted change in Energy=-1.049686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216626 -0.117801 -0.237069 2 6 0 0.625979 -0.086789 1.240204 3 6 0 2.141242 -0.175852 1.452013 4 1 0 2.402895 -0.138388 2.516361 5 1 0 2.543937 -1.110926 1.042559 6 1 0 2.658586 0.652304 0.951577 7 1 0 0.248635 0.838401 1.700004 8 1 0 0.133344 -0.912729 1.774306 9 6 0 -1.300542 -0.043940 -0.457013 10 1 0 -1.787803 -0.932546 -0.024615 11 1 0 -1.693817 0.824006 0.091691 12 6 0 -1.661709 0.068017 -1.939467 13 6 0 -3.054232 0.083344 -2.311391 14 1 0 -3.237881 0.002189 -3.380308 15 6 0 -4.038064 0.974380 -1.593157 16 1 0 -3.767183 2.022088 -1.792541 17 1 0 -5.058513 0.812102 -1.946536 18 1 0 -4.013081 0.821965 -0.511230 19 1 0 -1.108682 -0.670404 -2.534844 20 1 0 0.679178 0.717152 -0.779005 21 1 0 0.604066 -1.039234 -0.699403 22 1 0 -1.155978 1.139554 -2.348067 23 8 0 -0.178407 2.143884 -2.776480 24 6 0 -0.524559 3.485008 -2.768955 25 6 0 -1.025243 3.955930 -1.377369 26 1 0 -1.269802 5.027599 -1.351834 27 1 0 -1.925064 3.398512 -1.087708 28 1 0 -0.256438 3.763592 -0.618159 29 6 0 0.732200 4.317537 -3.135963 30 1 0 1.106263 4.011568 -4.121121 31 1 0 0.536614 5.399274 -3.163231 32 1 0 1.529104 4.130894 -2.404883 33 6 0 -1.628970 3.784508 -3.818970 34 1 0 -1.289994 3.465219 -4.812709 35 1 0 -2.541071 3.221576 -3.582200 36 1 0 -1.895697 4.849892 -3.873864 37 35 0 -4.029140 -2.047482 -1.904233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533254 0.000000 3 C 2.561350 1.532585 0.000000 4 H 3.515902 2.188303 1.096678 0.000000 5 H 2.835511 2.183228 1.097351 1.771388 0.000000 6 H 2.822961 2.181984 1.097235 1.771756 1.769295 7 H 2.160462 1.099900 2.161521 2.502277 3.082292 8 H 2.164364 1.100059 2.162988 2.510202 2.526993 9 C 1.534806 2.567852 3.937976 4.750296 4.262299 10 H 2.174093 2.853317 4.265022 4.964796 4.464824 11 H 2.155197 2.744100 4.190211 4.856776 4.754647 12 C 2.541816 3.920177 5.101377 6.034734 5.288653 13 C 3.878374 5.117297 6.420541 7.289485 6.634363 14 H 4.672041 6.023825 7.233118 8.161423 7.364116 15 C 4.597197 5.559434 6.984262 7.720903 7.390415 16 H 4.782192 5.739754 7.089962 7.829697 7.594986 17 H 5.622641 6.578508 8.022635 8.746056 8.392257 18 H 4.341514 5.041253 6.536486 7.159143 7.010336 19 H 2.709536 4.195312 5.167361 6.174859 5.131618 20 H 1.097632 2.174018 2.812921 3.816095 3.183911 21 H 1.101318 2.160951 2.781534 3.793211 2.608193 22 H 2.814480 4.189866 5.200246 6.161280 5.500034 23 O 3.423431 4.664407 5.351832 6.315540 5.708766 24 C 4.465427 5.491341 6.190716 7.045108 6.713116 25 C 4.408833 5.091346 5.924834 6.608835 6.653430 26 H 5.470586 6.039008 6.824418 7.425568 7.613095 27 H 4.204151 4.906559 5.980059 6.650579 6.696644 28 H 3.928643 4.365502 5.055067 5.667690 5.861827 29 C 5.323686 6.209687 6.574609 7.388861 7.085948 30 H 5.738381 6.765428 7.047375 7.934706 7.414206 31 H 6.253234 7.035277 7.413322 8.149016 8.006293 32 H 4.947063 5.647225 5.813641 6.573349 6.355425 33 C 5.609301 6.757735 7.594881 8.472394 8.063057 34 H 6.003701 7.274990 8.017327 8.963185 8.362075 35 H 5.472316 6.650644 7.668760 8.539590 8.125040 36 H 6.508930 7.542106 8.361815 9.175827 8.911393 37 Br 4.952740 5.949952 7.269181 8.034760 7.264025 6 7 8 9 10 6 H 0.000000 7 H 2.530343 0.000000 8 H 3.082703 1.756493 0.000000 9 C 4.259527 2.798427 2.790986 0.000000 10 H 4.820278 3.202756 2.631979 1.101822 0.000000 11 H 4.439853 2.521903 3.030834 1.099578 1.762905 12 C 5.231106 4.181944 4.239833 1.529917 2.164181 13 C 6.603557 5.250746 5.276905 2.555455 2.804500 14 H 7.345488 6.218088 6.226739 3.507288 3.773212 15 C 7.171089 5.407327 5.683452 3.133979 3.340712 16 H 7.120182 5.452135 6.045631 3.483738 3.971570 17 H 8.244890 6.439237 6.616274 4.132050 4.175538 18 H 6.832256 4.801255 5.042387 2.847911 2.875232 19 H 5.300660 4.696034 4.491116 2.178680 2.613651 20 H 2.630052 2.519038 3.077960 2.145281 3.062124 21 H 3.131787 3.067409 2.521273 2.162612 2.487521 22 H 5.067145 4.295406 4.782068 2.235541 3.176669 23 O 4.916477 4.682474 5.490876 3.380191 4.430275 24 C 5.656764 5.251091 6.357212 4.289604 5.351819 25 C 5.468869 4.562014 5.914323 4.113612 5.129194 26 H 6.315151 5.400810 6.857774 5.149967 6.128063 27 H 5.719282 4.364685 5.569108 3.555036 4.461733 28 H 4.543297 3.766394 5.267238 3.951382 4.975046 29 C 5.818323 5.977023 7.198962 5.507386 6.602596 30 H 6.279063 6.685059 7.742825 5.972064 7.042815 31 H 6.630847 6.673496 8.023919 6.350381 7.439473 32 H 4.964085 5.415737 6.697156 5.406508 6.504304 33 C 7.138063 6.531770 7.513622 5.105648 6.055820 34 H 7.531983 7.189088 8.036236 5.593425 6.520276 35 H 7.361570 6.431459 7.275790 4.687142 5.520919 36 H 7.851504 7.194319 8.320254 5.998223 6.947297 37 Br 7.756943 6.294299 5.669707 3.681558 3.130437 11 12 13 14 15 11 H 0.000000 12 C 2.167522 0.000000 13 C 2.859041 1.441417 0.000000 14 H 3.887711 2.136510 1.087610 0.000000 15 C 2.890816 2.566804 1.509215 2.186174 0.000000 16 H 3.047061 2.876283 2.129843 2.623197 1.100375 17 H 3.933916 3.477354 2.163643 2.454865 1.092029 18 H 2.396352 2.852586 2.169224 3.082950 1.092896 19 H 3.078040 1.097988 2.098388 2.387609 3.489035 20 H 2.529947 2.692174 4.085128 4.756186 4.793890 21 H 3.062312 2.810249 4.152329 4.799205 5.138366 22 H 2.518186 1.253359 2.172624 2.587169 2.983889 23 O 3.502135 2.685144 3.568263 3.783101 4.202969 24 C 4.078160 3.695537 4.263793 4.457118 4.475542 25 C 3.523361 3.979561 4.470583 4.953746 4.244207 26 H 4.464722 5.009626 5.343276 5.765656 4.914275 27 H 2.841221 3.447759 3.709819 4.302849 3.255251 28 H 3.348300 4.168683 4.923303 5.537746 4.799065 29 C 5.339295 5.022034 5.739806 5.868857 6.025975 30 H 5.979029 5.288940 6.001315 5.957812 6.486850 31 H 6.041723 5.895127 6.471392 6.589573 6.555341 32 H 5.249343 5.186991 6.115421 6.381365 6.451034 33 C 4.905308 4.164842 4.242968 4.133638 4.319121 34 H 5.585000 4.464827 4.561382 4.223579 4.911384 35 H 4.468071 3.662893 3.424440 3.300115 3.353681 36 H 5.654568 5.163620 5.148155 5.054234 4.981060 37 Br 4.205103 3.175107 2.378370 2.646892 3.037844 16 17 18 19 20 16 H 0.000000 17 H 1.776320 0.000000 18 H 1.772716 1.775706 0.000000 19 H 3.855925 4.259706 3.841576 0.000000 20 H 4.743442 5.856044 4.701062 2.864390 0.000000 21 H 5.447427 6.086673 4.981718 2.537397 1.759792 22 H 2.811738 3.936780 3.411433 1.820184 2.451158 23 O 3.723209 5.126196 4.645810 2.973890 2.600178 24 C 3.688920 5.327057 4.935474 4.202792 3.615234 25 C 3.380879 5.145373 4.415779 4.769662 3.708473 26 H 3.932458 5.698984 5.091125 5.821745 4.765146 27 H 2.405147 4.152782 3.366116 4.395083 3.750609 28 H 4.091129 5.791011 4.772523 4.905132 3.190932 29 C 5.226693 6.872784 6.451817 5.350678 4.303585 30 H 5.755936 7.278040 7.029408 5.416930 4.712253 31 H 5.639755 7.336752 6.977434 6.320037 5.256152 32 H 5.733470 7.390613 6.726868 5.479715 3.875499 33 C 3.432855 4.909478 5.040019 4.665396 4.896694 34 H 4.164194 5.427312 5.736264 4.724926 5.263106 35 H 2.478912 3.849477 4.166030 4.277406 4.949752 36 H 3.978799 5.479210 5.658164 5.734635 5.769548 37 Br 4.079522 3.039510 3.189740 3.289845 5.574728 21 22 23 24 25 21 H 0.000000 22 H 3.250071 0.000000 23 O 3.880561 1.465558 0.000000 24 C 5.101530 2.465156 1.385096 0.000000 25 C 5.297730 2.981832 2.440932 1.552083 0.000000 26 H 6.383064 4.015262 3.396553 2.223332 1.099516 27 H 5.122584 2.698683 2.734383 2.189860 1.097404 28 H 4.879980 3.269148 2.699609 2.185273 1.097477 29 C 5.886276 3.779626 2.383947 1.551529 2.512373 30 H 6.121353 4.063240 2.635656 2.182934 3.474852 31 H 6.894156 4.655596 3.355353 2.223950 2.777039 32 H 5.522190 4.020076 2.646108 2.183403 2.758820 33 C 6.163330 3.063178 2.425400 1.553047 2.520969 34 H 6.387241 3.391333 2.669790 2.182479 3.480295 35 H 6.029669 2.788617 2.718967 2.190225 2.774579 36 H 7.141976 4.079442 3.387597 2.227948 2.790940 37 Br 4.892318 4.313843 5.758169 6.605927 6.733642 26 27 28 29 30 26 H 0.000000 27 H 1.775685 0.000000 28 H 1.778454 1.771461 0.000000 29 C 2.774043 3.478650 2.761086 0.000000 30 H 3.787738 4.332018 3.766854 1.097305 0.000000 31 H 2.585042 3.790871 3.127583 1.099614 1.779827 32 H 3.121997 3.768635 2.552538 1.097438 1.771584 33 C 2.785864 2.774249 3.482739 2.515102 2.761223 34 H 3.797249 3.779338 4.330302 2.761737 2.553202 35 H 3.138850 2.575512 3.781384 3.480597 3.770619 36 H 2.604604 3.141661 3.803529 2.780961 3.126610 37 Br 7.614188 5.895142 7.046690 8.043692 8.246153 31 32 33 34 35 31 H 0.000000 32 H 1.780145 0.000000 33 C 2.779787 3.477507 0.000000 34 H 3.130151 3.766705 1.097437 0.000000 35 H 3.793421 4.333504 1.097671 1.771640 0.000000 36 H 2.592867 3.795277 1.099636 1.779220 1.775665 37 Br 8.825268 8.325686 6.590838 6.808232 5.726508 36 37 36 H 0.000000 37 Br 7.483635 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533602 2.323870 -0.324546 2 6 0 -0.754129 3.563220 0.550809 3 6 0 -1.628241 4.630228 -0.117202 4 1 0 -1.777966 5.497192 0.537516 5 1 0 -1.171633 4.990315 -1.047807 6 1 0 -2.617254 4.227927 -0.370053 7 1 0 -1.216915 3.256769 1.500387 8 1 0 0.219022 4.002068 0.816366 9 6 0 0.353183 1.256776 0.331620 10 1 0 1.367459 1.656172 0.492050 11 1 0 -0.051466 1.026979 1.327875 12 6 0 0.432150 -0.020225 -0.507235 13 6 0 1.279847 -1.093596 -0.052299 14 1 0 1.414318 -1.899252 -0.770445 15 6 0 1.235271 -1.561109 1.381986 16 1 0 0.242920 -1.995767 1.574693 17 1 0 1.987942 -2.327735 1.577686 18 1 0 1.382482 -0.737400 2.085018 19 1 0 0.633882 0.214280 -1.560749 20 1 0 -1.495176 1.858195 -0.576176 21 1 0 -0.080182 2.632828 -1.279457 22 1 0 -0.734871 -0.472065 -0.576615 23 8 0 -2.146943 -0.633374 -0.934236 24 6 0 -2.971065 -1.413057 -0.139623 25 6 0 -2.965117 -0.954050 1.343023 26 1 0 -3.642989 -1.545006 1.975633 27 1 0 -1.954804 -1.037045 1.763352 28 1 0 -3.267495 0.098811 1.410152 29 6 0 -4.422549 -1.294834 -0.674841 30 1 0 -4.460379 -1.620279 -1.722091 31 1 0 -5.141184 -1.897890 -0.101222 32 1 0 -4.748162 -0.247392 -0.640023 33 6 0 -2.553046 -2.907726 -0.196015 34 1 0 -2.558835 -3.253713 -1.237469 35 1 0 -1.532909 -3.031794 0.189744 36 1 0 -3.215414 -3.564090 0.386783 37 35 0 3.564541 -0.455488 -0.224438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5054621 0.2625210 0.1872969 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.8783532002 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000389 -0.000042 0.001131 Ang= -0.14 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= 21306675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 658. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 1400 875. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 658. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2665 2507. Error on total polarization charges = 0.01026 SCF Done: E(RB3LYP) = -3080.64344764 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0068 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 -0.000015994 -0.000049493 0.000014982 2 6 -0.000006282 -0.000020870 -0.000007694 3 6 0.000008931 -0.000028970 -0.000016791 4 1 0.000002192 -0.000041590 -0.000012282 5 1 0.000002237 -0.000008778 -0.000031560 6 1 0.000000419 -0.000007962 0.000004616 7 1 0.000009715 -0.000009395 -0.000019912 8 1 -0.000003782 -0.000003492 -0.000001977 9 6 0.000044992 -0.000032574 -0.000009188 10 1 -0.000016389 0.000016559 -0.000005788 11 1 0.000017593 0.000004006 -0.000004542 12 6 -0.000034040 -0.000002099 -0.000130647 13 6 -0.000607294 0.000653239 0.000626326 14 1 -0.000048249 -0.000064540 0.000018906 15 6 0.000715413 -0.000578651 -0.000475154 16 1 0.000052856 0.000086250 0.000024736 17 1 -0.000002176 0.000044933 -0.000000318 18 1 -0.000099237 0.000105630 0.000028867 19 1 -0.000028592 0.000036234 -0.000071221 20 1 -0.000020870 0.000184663 -0.000033964 21 1 -0.000003091 0.000003913 -0.000012041 22 1 -0.000081318 0.000057798 -0.000128918 23 8 0.000253520 -0.000087325 0.000303665 24 6 -0.000201070 -0.000058464 -0.000114055 25 6 0.000010734 -0.000061620 0.000052602 26 1 0.000009497 0.000005303 0.000019270 27 1 -0.000005946 -0.000000764 0.000013376 28 1 0.000016659 -0.000054252 0.000006801 29 6 0.000013948 0.000038254 0.000022503 30 1 0.000001213 0.000013716 0.000004928 31 1 0.000004189 0.000003936 0.000012785 32 1 0.000004848 0.000010227 0.000010379 33 6 -0.000018832 -0.000034672 -0.000004133 34 1 -0.000042636 -0.000054275 -0.000000502 35 1 -0.000011835 0.000026850 0.000031609 36 1 0.000033393 0.000020459 -0.000009781 37 35 0.000045288 -0.000112181 -0.000105883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715413 RMS 0.000155157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000848530 RMS 0.000094972 Search for a saddle point. Step number 36 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 17 20 22 23 24 26 27 29 30 31 32 33 34 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 --- -0.03127 -0.00049 0.00166 0.00233 0.00306 Eigenvalues --- 0.00349 0.00398 0.00652 0.00715 0.00938 Eigenvalues --- 0.01097 0.01951 0.02134 0.02784 0.03026 Eigenvalues --- 0.03306 0.03409 0.03658 0.03865 0.03975 Eigenvalues --- 0.04007 0.04060 0.04180 0.04420 0.04546 Eigenvalues --- 0.04576 0.04584 0.04624 0.04717 0.04722 Eigenvalues --- 0.04810 0.04840 0.04876 0.05305 0.06023 Eigenvalues --- 0.06330 0.06445 0.06631 0.06819 0.07152 Eigenvalues --- 0.07413 0.07574 0.07757 0.08433 0.09791 Eigenvalues --- 0.09971 0.11096 0.11448 0.11747 0.11971 Eigenvalues --- 0.12225 0.12380 0.12493 0.12568 0.12803 Eigenvalues --- 0.13318 0.13561 0.13661 0.14128 0.14408 Eigenvalues --- 0.14589 0.15758 0.16120 0.16278 0.17314 Eigenvalues --- 0.17679 0.17942 0.18457 0.20234 0.21544 Eigenvalues --- 0.22778 0.24318 0.24441 0.25700 0.27861 Eigenvalues --- 0.28458 0.29548 0.31359 0.31945 0.32289 Eigenvalues --- 0.32443 0.32667 0.32719 0.32746 0.32936 Eigenvalues --- 0.33023 0.33103 0.33162 0.33270 0.33325 Eigenvalues --- 0.33383 0.33462 0.33508 0.33583 0.33723 Eigenvalues --- 0.33835 0.33932 0.34051 0.34193 0.34288 Eigenvalues --- 0.34480 0.38716 0.44788 0.77225 1.64740 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 -0.69678 0.40482 0.39533 -0.13033 -0.11832 D61 R14 A44 D44 D47 1 -0.10610 -0.10311 -0.10125 -0.09198 0.08755 RFO step: Lambda0=1.445982962D-07 Lambda=-4.90854589D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09414701 RMS(Int)= 0.00419499 Iteration 2 RMS(Cart)= 0.00660391 RMS(Int)= 0.00007494 Iteration 3 RMS(Cart)= 0.00003071 RMS(Int)= 0.00007346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89743 -0.00001 0.00000 -0.00079 -0.00080 2.89663 R2 2.90036 -0.00005 0.00000 -0.00105 -0.00105 2.89932 R3 2.07422 0.00015 0.00000 0.00385 0.00385 2.07808 R4 2.08119 -0.00001 0.00000 -0.00049 -0.00049 2.08070 R5 2.89617 0.00000 0.00000 0.00029 0.00029 2.89645 R6 2.07851 -0.00001 0.00000 -0.00008 -0.00008 2.07843 R7 2.07881 -0.00000 0.00000 -0.00020 -0.00020 2.07861 R8 2.07242 -0.00000 0.00000 -0.00013 -0.00013 2.07229 R9 2.07369 0.00000 0.00000 0.00052 0.00052 2.07422 R10 2.07347 -0.00000 0.00000 -0.00048 -0.00048 2.07299 R11 2.08214 -0.00001 0.00000 -0.00007 -0.00007 2.08207 R12 2.07790 -0.00000 0.00000 -0.00095 -0.00095 2.07695 R13 2.89112 -0.00003 0.00000 0.00178 0.00178 2.89290 R14 2.72388 -0.00010 0.00000 0.00320 0.00320 2.72709 R15 2.07490 0.00000 0.00000 -0.00010 -0.00010 2.07479 R16 2.36851 -0.00026 0.00000 -0.02753 -0.02753 2.34098 R17 2.05529 -0.00001 0.00000 0.00038 0.00038 2.05566 R18 2.85200 -0.00085 0.00000 -0.00932 -0.00920 2.84280 R19 4.49447 0.00003 0.00000 -0.03536 -0.03510 4.45937 R20 2.07941 0.00009 0.00000 0.00130 0.00130 2.08070 R21 2.06364 -0.00000 0.00000 0.00060 0.00060 2.06424 R22 2.06527 -0.00002 0.00000 0.00107 0.00121 2.06649 R23 6.02774 0.00003 0.00000 0.08979 0.08949 6.11723 R24 2.76950 -0.00024 0.00000 0.02413 0.02413 2.79364 R25 2.61745 -0.00016 0.00000 -0.00418 -0.00418 2.61327 R26 2.93301 0.00001 0.00000 0.00140 0.00140 2.93442 R27 2.93197 0.00004 0.00000 0.00214 0.00214 2.93411 R28 2.93483 0.00003 0.00000 0.00144 0.00144 2.93627 R29 2.07778 0.00000 0.00000 0.00056 0.00056 2.07834 R30 2.07379 0.00001 0.00000 -0.00097 -0.00097 2.07282 R31 2.07393 0.00002 0.00000 -0.00077 -0.00077 2.07316 R32 2.07361 0.00000 0.00000 0.00100 0.00100 2.07461 R33 2.07797 -0.00000 0.00000 0.00018 0.00018 2.07815 R34 2.07386 0.00000 0.00000 -0.00063 -0.00063 2.07323 R35 2.07386 0.00002 0.00000 0.00005 0.00005 2.07391 R36 2.07430 0.00001 0.00000 -0.00004 -0.00004 2.07426 R37 2.07801 0.00000 0.00000 0.00045 0.00045 2.07846 A1 1.98342 0.00004 0.00000 0.00861 0.00863 1.99205 A2 1.92603 0.00001 0.00000 -0.00211 -0.00210 1.92393 A3 1.90442 -0.00003 0.00000 -0.00421 -0.00421 1.90021 A4 1.88515 -0.00006 0.00000 -0.00626 -0.00626 1.87889 A5 1.90483 0.00000 0.00000 -0.00112 -0.00112 1.90371 A6 1.85555 0.00004 0.00000 0.00493 0.00493 1.86048 A7 1.97790 -0.00002 0.00000 -0.00433 -0.00434 1.97356 A8 1.90519 0.00001 0.00000 0.00219 0.00219 1.90738 A9 1.91033 -0.00000 0.00000 0.00075 0.00074 1.91107 A10 1.90742 0.00001 0.00000 0.00039 0.00040 1.90782 A11 1.90925 0.00000 0.00000 0.00014 0.00014 1.90939 A12 1.84933 -0.00000 0.00000 0.00124 0.00124 1.85057 A13 1.94769 0.00000 0.00000 0.00112 0.00112 1.94881 A14 1.93989 -0.00000 0.00000 -0.00225 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1.97125 A52 1.92522 0.00001 0.00000 -0.00198 -0.00198 1.92324 A53 1.91887 -0.00004 0.00000 0.00110 0.00110 1.91997 A54 1.88238 -0.00000 0.00000 0.00079 0.00079 1.88317 A55 1.88658 0.00002 0.00000 -0.00080 -0.00080 1.88578 A56 1.87841 0.00000 0.00000 -0.00088 -0.00088 1.87752 A57 1.91652 0.00001 0.00000 0.00654 0.00654 1.92307 A58 1.97105 -0.00000 0.00000 0.00086 0.00086 1.97191 A59 1.91702 0.00001 0.00000 -0.00740 -0.00739 1.90963 A60 1.88880 -0.00000 0.00000 -0.00226 -0.00227 1.88653 A61 1.87877 -0.00000 0.00000 0.00006 0.00007 1.87884 A62 1.88913 -0.00001 0.00000 0.00217 0.00217 1.89130 A63 1.91395 0.00003 0.00000 -0.00159 -0.00159 1.91235 A64 1.92428 -0.00002 0.00000 0.00444 0.00444 1.92872 A65 1.97478 -0.00001 0.00000 -0.00148 -0.00148 1.97330 A66 1.87840 -0.00002 0.00000 -0.00027 -0.00027 1.87813 A67 1.88767 0.00000 0.00000 0.00142 0.00142 1.88909 A68 1.88187 0.00001 0.00000 -0.00253 -0.00253 1.87935 A69 0.74770 -0.00014 0.00000 -0.01451 -0.01471 0.73299 A70 2.90564 -0.00019 0.00000 -0.05269 -0.05268 2.85295 A71 2.92938 0.00019 0.00000 0.01894 0.01884 2.94822 D1 3.13095 0.00000 0.00000 0.06345 0.06345 -3.08879 D2 -1.02213 0.00001 0.00000 0.06260 0.06259 -0.95954 D3 0.99473 0.00001 0.00000 0.06572 0.06572 1.06045 D4 -1.03177 -0.00004 0.00000 0.05981 0.05981 -0.97196 D5 1.09833 -0.00003 0.00000 0.05896 0.05896 1.15729 D6 3.11519 -0.00003 0.00000 0.06208 0.06208 -3.10591 D7 1.00096 -0.00001 0.00000 0.06210 0.06210 1.06306 D8 3.13107 0.00000 0.00000 0.06125 0.06125 -3.09087 D9 -1.13526 0.00000 0.00000 0.06437 0.06438 -1.07088 D10 -1.11240 0.00003 0.00000 0.06150 0.06150 -1.05090 D11 0.91446 0.00004 0.00000 0.06411 0.06410 0.97856 D12 3.03883 0.00003 0.00000 0.05936 0.05936 3.09819 D13 3.02769 0.00003 0.00000 0.06303 0.06303 3.09072 D14 -1.22864 0.00004 0.00000 0.06563 0.06563 -1.16301 D15 0.89573 0.00003 0.00000 0.06088 0.06089 0.95662 D16 1.01736 0.00002 0.00000 0.06115 0.06114 1.07851 D17 3.04422 0.00003 0.00000 0.06375 0.06375 3.10797 D18 -1.11460 0.00002 0.00000 0.05900 0.05901 -1.05559 D19 3.12889 0.00002 0.00000 0.14057 0.14057 -3.01372 D20 -1.05608 0.00002 0.00000 0.13911 0.13911 -0.91697 D21 1.03087 0.00002 0.00000 0.13748 0.13748 1.16835 D22 1.00003 0.00001 0.00000 0.14042 0.14042 1.14045 D23 3.09825 0.00001 0.00000 0.13896 0.13896 -3.04598 D24 -1.09799 0.00001 0.00000 0.13733 0.13733 -0.96067 D25 -1.01747 0.00001 0.00000 0.13864 0.13864 -0.87883 D26 1.08074 0.00001 0.00000 0.13718 0.13718 1.21792 D27 -3.11550 0.00000 0.00000 0.13555 0.13555 -2.97995 D28 3.09139 0.00013 0.00000 -0.11484 -0.11487 2.97652 D29 0.82583 0.00006 0.00000 -0.11331 -0.11331 0.71252 D30 -1.08191 0.00011 0.00000 -0.09741 -0.09739 -1.17930 D31 0.95506 0.00006 0.00000 -0.11753 -0.11755 0.83751 D32 -1.31050 -0.00001 0.00000 -0.11600 -0.11600 -1.42650 D33 3.06494 0.00004 0.00000 -0.10010 -0.10007 2.96487 D34 -1.08042 0.00004 0.00000 -0.12224 -0.12227 -1.20269 D35 2.93721 -0.00002 0.00000 -0.12071 -0.12071 2.81649 D36 1.02946 0.00003 0.00000 -0.10481 -0.10479 0.92467 D37 -2.97692 -0.00003 0.00000 -0.02526 -0.02523 -3.00215 D38 0.82758 0.00003 0.00000 -0.01219 -0.01214 0.81544 D39 -1.20039 -0.00013 0.00000 -0.03574 -0.03576 -1.23615 D40 -0.70967 0.00005 0.00000 -0.02444 -0.02443 -0.73410 D41 3.09484 0.00011 0.00000 -0.01137 -0.01135 3.08349 D42 1.06686 -0.00005 0.00000 -0.03492 -0.03496 1.03190 D43 1.20353 0.00005 0.00000 -0.01866 -0.01867 1.18486 D44 -1.27515 0.00011 0.00000 -0.00559 -0.00558 -1.28073 D45 2.98006 -0.00004 0.00000 -0.02914 -0.02920 2.95087 D46 -1.55222 -0.00004 0.00000 0.10317 0.10344 -1.44878 D47 0.74702 -0.00011 0.00000 0.09771 0.09748 0.84450 D48 2.76492 -0.00005 0.00000 0.10852 0.10848 2.87340 D49 1.13629 -0.00004 0.00000 0.02944 0.02949 1.16578 D50 -3.06878 -0.00005 0.00000 0.02981 0.02980 -3.03897 D51 -0.93777 -0.00004 0.00000 0.03238 0.03241 -0.90535 D52 -1.34781 -0.00001 0.00000 0.04287 0.04294 -1.30487 D53 0.73030 -0.00002 0.00000 0.04324 0.04325 0.77355 D54 2.86132 -0.00001 0.00000 0.04581 0.04586 2.90717 D55 -3.03499 0.00000 0.00000 0.03386 0.03403 -3.00096 D56 -0.95687 -0.00001 0.00000 0.03422 0.03434 -0.92253 D57 1.17414 0.00000 0.00000 0.03680 0.03695 1.21109 D58 1.79656 -0.00002 0.00000 -0.00257 -0.00258 1.79398 D59 -2.44387 -0.00002 0.00000 -0.00905 -0.00904 -2.45291 D60 -0.44568 -0.00004 0.00000 -0.00777 -0.00775 -0.45343 D61 -0.79063 0.00000 0.00000 0.00239 0.00280 -0.78783 D62 -2.87021 -0.00000 0.00000 0.00310 0.00332 -2.86690 D63 1.36843 0.00004 0.00000 0.00647 0.00676 1.37519 D64 0.66268 -0.00016 0.00000 0.01362 0.01374 0.67643 D65 0.96583 0.00006 0.00000 -0.02303 -0.02303 0.94280 D66 3.04895 0.00004 0.00000 -0.02404 -0.02405 3.02491 D67 -1.16047 0.00006 0.00000 -0.02294 -0.02293 -1.18339 D68 3.10704 0.00001 0.00000 0.02747 0.02747 3.13451 D69 -1.06941 0.00002 0.00000 0.02821 0.02821 -1.04120 D70 0.99944 0.00000 0.00000 0.02659 0.02659 1.02603 D71 1.02069 -0.00000 0.00000 0.02685 0.02685 1.04753 D72 3.12742 0.00001 0.00000 0.02759 0.02759 -3.12818 D73 -1.08692 -0.00001 0.00000 0.02597 0.02597 -1.06095 D74 -1.02429 -0.00004 0.00000 0.03008 0.03008 -0.99421 D75 1.08244 -0.00003 0.00000 0.03082 0.03082 1.11326 D76 -3.13190 -0.00005 0.00000 0.02920 0.02920 -3.10269 D77 1.02014 0.00002 0.00000 0.11623 0.11623 1.13637 D78 3.12991 0.00002 0.00000 0.11856 0.11856 -3.03471 D79 -1.04273 0.00001 0.00000 0.11667 0.11668 -0.92605 D80 -3.13448 -0.00004 0.00000 0.11171 0.11170 -3.02278 D81 -1.02471 -0.00004 0.00000 0.11403 0.11403 -0.91068 D82 1.08583 -0.00005 0.00000 0.11215 0.11215 1.19798 D83 -1.08566 0.00003 0.00000 0.11049 0.11049 -0.97517 D84 1.02411 0.00003 0.00000 0.11282 0.11282 1.13693 D85 3.13466 0.00002 0.00000 0.11093 0.11093 -3.03760 D86 -0.98550 0.00001 0.00000 0.03748 0.03748 -0.94802 D87 1.07973 -0.00001 0.00000 0.03886 0.03886 1.11859 D88 -3.09450 -0.00001 0.00000 0.03779 0.03779 -3.05671 D89 3.13391 0.00007 0.00000 0.04089 0.04089 -3.10838 D90 -1.08404 0.00006 0.00000 0.04227 0.04227 -1.04176 D91 1.02491 0.00006 0.00000 0.04120 0.04120 1.06611 D92 1.09030 0.00005 0.00000 0.04211 0.04211 1.13241 D93 -3.12765 0.00003 0.00000 0.04349 0.04349 -3.08416 D94 -1.01870 0.00003 0.00000 0.04242 0.04242 -0.97628 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.434388 0.001800 NO RMS Displacement 0.094769 0.001200 NO Predicted change in Energy=-1.637644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189792 -0.089019 -0.242798 2 6 0 0.626362 -0.033255 1.225491 3 6 0 2.144588 -0.142370 1.405400 4 1 0 2.421593 -0.229872 2.462833 5 1 0 2.540561 -1.023169 0.883685 6 1 0 2.655069 0.738443 0.996811 7 1 0 0.273640 0.907084 1.673866 8 1 0 0.133035 -0.840880 1.786091 9 6 0 -1.318802 0.091547 -0.456036 10 1 0 -1.876271 -0.702677 0.065851 11 1 0 -1.625789 1.041321 0.004022 12 6 0 -1.679887 0.086944 -1.943692 13 6 0 -3.074334 0.037887 -2.312047 14 1 0 -3.253927 -0.100277 -3.375997 15 6 0 -4.075707 0.940278 -1.644214 16 1 0 -3.853374 1.979712 -1.931408 17 1 0 -5.097025 0.711667 -1.957055 18 1 0 -4.020592 0.878436 -0.553819 19 1 0 -1.108944 -0.677160 -2.487409 20 1 0 0.704243 0.691147 -0.822415 21 1 0 0.500565 -1.054913 -0.670355 22 1 0 -1.181311 1.123132 -2.404494 23 8 0 -0.161962 2.106127 -2.828879 24 6 0 -0.505890 3.443836 -2.760955 25 6 0 -1.008099 3.843850 -1.347079 26 1 0 -1.279447 4.907112 -1.273404 27 1 0 -1.890728 3.251204 -1.077065 28 1 0 -0.230570 3.639007 -0.600727 29 6 0 0.751519 4.295067 -3.085136 30 1 0 1.064424 4.128087 -4.124101 31 1 0 0.587127 5.373630 -2.947164 32 1 0 1.579028 3.985576 -2.434690 33 6 0 -1.608222 3.799620 -3.796622 34 1 0 -1.283854 3.492228 -4.798981 35 1 0 -2.537694 3.261953 -3.568957 36 1 0 -1.842176 4.873948 -3.824932 37 35 0 -3.940144 -2.100845 -1.817230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532833 0.000000 3 C 2.557466 1.532737 0.000000 4 H 3.510159 2.189184 1.096610 0.000000 5 H 2.769064 2.181953 1.097627 1.771209 0.000000 6 H 2.880784 2.182536 1.096981 1.772389 1.768950 7 H 2.161678 1.099859 2.161915 2.555160 3.080453 8 H 2.164464 1.099955 2.163143 2.463496 2.577546 9 C 1.534252 2.574252 3.938874 4.755382 4.234634 10 H 2.177259 2.838321 4.275002 4.943754 4.503329 11 H 2.152887 2.778289 4.192938 4.903365 4.732272 12 C 2.533713 3.921346 5.088773 6.028264 5.199864 13 C 3.866835 5.119999 6.410074 7.285354 6.547181 14 H 4.655777 6.019537 7.211622 8.143725 7.250704 15 C 4.606289 5.593963 7.011729 7.775088 7.349857 16 H 4.845435 5.838329 7.184223 7.972880 7.604238 17 H 5.615176 6.590954 8.029723 8.772202 8.331397 18 H 4.331286 5.058785 6.549048 7.199325 6.980777 19 H 2.659116 4.148678 5.101512 6.096692 4.980249 20 H 1.099671 2.173648 2.780738 3.819741 3.036728 21 H 1.101061 2.157276 2.800768 3.766684 2.564689 22 H 2.832342 4.216836 5.213290 6.205031 5.410273 23 O 3.410311 4.651488 5.320248 6.335130 5.556911 24 C 4.393877 5.409613 6.102821 7.025258 6.520614 25 C 4.256976 4.931686 5.779752 6.547781 6.423175 26 H 5.308685 5.855238 6.663128 7.351583 7.376566 27 H 4.022643 4.735523 5.827757 6.576084 6.461511 28 H 3.768686 4.189858 4.895378 5.602462 5.623035 29 C 5.254963 6.109955 6.465014 7.351475 6.872834 30 H 5.797714 6.791672 7.069579 8.013826 7.334326 31 H 6.108356 6.829861 7.196997 8.002036 7.707811 32 H 4.830807 5.518650 5.666223 6.516567 6.084708 33 C 5.566330 6.701188 7.528871 8.465045 7.897909 34 H 5.979613 7.236866 7.966107 8.962048 8.204124 35 H 5.452663 6.622415 7.632654 8.553938 7.998560 36 H 6.449157 7.461977 8.271283 9.152306 8.726709 37 Br 4.856197 5.863963 7.158556 7.892476 7.103229 6 7 8 9 10 6 H 0.000000 7 H 2.481542 0.000000 8 H 3.078617 1.757198 0.000000 9 C 4.280291 2.781628 2.829202 0.000000 10 H 4.845261 3.130361 2.648704 1.101785 0.000000 11 H 4.404897 2.532633 3.132397 1.099074 1.762979 12 C 5.278528 4.192329 4.249567 1.530857 2.168025 13 C 6.653223 5.277493 5.277706 2.555298 2.763727 14 H 7.398726 6.241764 6.218292 3.508230 3.755947 15 C 7.233194 5.470610 5.714282 3.119717 3.234369 16 H 7.243966 5.583974 6.137344 3.487971 3.884995 17 H 8.295843 6.485817 6.616273 4.112490 4.057804 18 H 6.854817 4.837750 5.067923 2.815746 2.735329 19 H 5.320857 4.662357 4.453326 2.182069 2.666191 20 H 2.667873 2.542335 3.078585 2.141603 3.064444 21 H 3.261511 3.065338 2.492992 2.161111 2.513050 22 H 5.141466 4.335502 4.811013 2.208972 3.149468 23 O 4.943899 4.679975 5.483596 3.320722 4.382659 24 C 5.606392 5.168212 6.280338 4.148653 5.202149 25 C 5.343798 4.403812 5.750273 3.869143 4.839525 26 H 6.165395 5.205641 6.662959 4.884598 5.798236 27 H 5.592781 4.212719 5.388731 3.270505 4.115780 28 H 4.392301 3.590459 5.089056 3.713442 4.690722 29 C 5.738935 5.861305 7.105584 5.372892 6.466177 30 H 6.343783 6.679567 7.777434 5.952152 7.038442 31 H 6.427775 6.434456 7.824963 6.143182 7.215823 32 H 4.845300 5.297299 6.572713 5.241750 6.338100 33 C 7.107985 6.467952 7.465447 4.999308 5.938116 34 H 7.529253 7.141883 8.009155 5.516069 6.450952 35 H 7.360647 6.398140 7.255520 4.607325 5.419188 36 H 7.783112 7.102779 8.248897 5.873222 6.799861 37 Br 7.712148 6.244306 5.582313 3.678433 3.124170 11 12 13 14 15 11 H 0.000000 12 C 2.169643 0.000000 13 C 2.910212 1.443113 0.000000 14 H 3.921556 2.136388 1.087811 0.000000 15 C 2.954485 2.560824 1.504347 2.181089 0.000000 16 H 3.096546 2.882147 2.126611 2.602408 1.101061 17 H 4.000496 3.473801 2.161314 2.463667 1.092348 18 H 2.464305 2.834980 2.166401 3.083885 1.093537 19 H 3.070429 1.097934 2.098762 2.392350 3.482638 20 H 2.496932 2.703035 4.113805 4.776426 4.856474 21 H 3.061105 2.771208 4.082801 4.725256 5.086399 22 H 2.450551 1.238791 2.183996 2.595436 2.998164 23 O 3.361834 2.676706 3.609244 3.837682 4.252062 24 C 3.830320 3.648961 4.289395 4.526668 4.500945 25 C 3.171937 3.862848 4.436873 4.971558 4.234292 26 H 4.086087 4.882997 5.292424 5.778703 4.867478 27 H 2.474373 3.287558 3.640262 4.286703 3.230506 28 H 3.010038 4.064631 4.897313 5.552032 4.812180 29 C 5.077534 4.992287 5.775672 5.953759 6.052518 30 H 5.814359 5.349417 6.094472 6.089900 6.537041 31 H 5.689939 5.839124 6.502294 6.700840 6.564625 32 H 4.988668 5.104991 6.103529 6.398258 6.471067 33 C 4.696106 4.149994 4.301637 4.253759 4.347088 34 H 5.403027 4.461556 4.617697 4.337299 4.925388 35 H 4.304527 3.668516 3.501772 3.443083 3.385306 36 H 5.421876 5.145951 5.214837 5.190135 5.021748 37 Br 4.306554 3.148202 2.359798 2.627341 3.049057 16 17 18 19 20 16 H 0.000000 17 H 1.776307 0.000000 18 H 1.771588 1.776399 0.000000 19 H 3.860052 4.256161 3.825748 0.000000 20 H 4.864374 5.911222 4.736169 2.816401 0.000000 21 H 5.454905 6.009111 4.918565 2.456604 1.764463 22 H 2.845604 3.962616 3.397999 1.803653 2.498979 23 O 3.801046 5.201869 4.644583 2.959741 2.603533 24 C 3.746659 5.402733 4.879125 4.173861 3.577661 25 C 3.451382 5.186710 4.300937 4.663696 3.625870 26 H 3.953193 5.713409 4.925638 5.717253 4.681109 27 H 2.489693 4.183775 3.231120 4.246446 3.654123 28 H 4.201033 5.838778 4.689054 4.791702 3.100468 29 C 5.281760 6.951172 6.391712 5.342438 4.255629 30 H 5.797254 7.370988 7.011743 5.522019 4.779479 31 H 5.680536 7.417803 6.867747 6.300801 5.143338 32 H 5.812725 7.450926 6.674410 5.382293 3.770668 33 C 3.439737 5.009112 4.986845 4.690936 4.884261 34 H 4.136800 5.508932 5.687095 4.770509 5.254680 35 H 2.461041 3.956307 4.119612 4.327550 4.966155 36 H 4.000869 5.604248 5.604445 5.756857 5.744144 37 Br 4.083077 3.044364 3.237097 3.239091 5.509556 21 22 23 24 25 21 H 0.000000 22 H 3.252664 0.000000 23 O 3.884630 1.478328 0.000000 24 C 5.061848 2.443139 1.382883 0.000000 25 C 5.170290 2.924113 2.435438 1.552827 0.000000 26 H 6.251228 3.950633 3.393198 2.225393 1.099811 27 H 4.942300 2.606536 2.714532 2.188691 1.096891 28 H 4.751030 3.238381 2.705382 2.186431 1.097067 29 C 5.875068 3.776278 2.385701 1.552663 2.514099 30 H 6.253782 4.126758 2.696283 2.189121 3.476779 31 H 6.820375 4.635580 3.354356 2.225638 2.728598 32 H 5.448163 3.976678 2.592057 2.178719 2.810020 33 C 6.147114 3.046943 2.428190 1.553809 2.522372 34 H 6.395795 3.369970 2.657295 2.181999 3.480704 35 H 6.022312 2.787527 2.743674 2.194123 2.759529 36 H 7.112748 4.064851 3.387635 2.227763 2.810079 37 Br 4.704168 4.283698 5.744276 6.590009 6.645098 26 27 28 29 30 26 H 0.000000 27 H 1.776019 0.000000 28 H 1.777844 1.770145 0.000000 29 C 2.789587 3.479004 2.750855 0.000000 30 H 3.771881 4.334314 3.785548 1.097834 0.000000 31 H 2.550139 3.760549 3.030399 1.099709 1.778868 32 H 3.220046 3.797585 2.599649 1.097104 1.771789 33 C 2.775114 2.788648 3.483887 2.513972 2.712595 34 H 3.798896 3.778763 4.330853 2.779308 2.524716 35 H 3.091811 2.574530 3.778277 3.481426 3.746148 36 H 2.613056 3.191619 3.810231 2.758561 3.015648 37 Br 7.515752 5.778614 6.941666 8.032868 8.316667 31 32 33 34 35 31 H 0.000000 32 H 1.781346 0.000000 33 C 2.831721 3.471023 0.000000 34 H 3.235655 3.745579 1.097464 0.000000 35 H 3.822343 4.331003 1.097649 1.771468 0.000000 36 H 2.630907 3.798239 1.099872 1.780349 1.774203 37 Br 8.811397 8.239359 6.646152 6.872349 5.813349 36 37 36 H 0.000000 37 Br 7.555136 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499964 2.267986 -0.298741 2 6 0 -0.734904 3.511147 0.566667 3 6 0 -1.579909 4.580437 -0.134667 4 1 0 -1.625943 5.507356 0.449504 5 1 0 -1.163255 4.828093 -1.119478 6 1 0 -2.608012 4.231400 -0.291335 7 1 0 -1.228932 3.213693 1.503229 8 1 0 0.233433 3.943862 0.858182 9 6 0 0.281309 1.151421 0.406116 10 1 0 1.276785 1.513900 0.708718 11 1 0 -0.247801 0.885118 1.331907 12 6 0 0.428385 -0.081851 -0.488832 13 6 0 1.310490 -1.140498 -0.060192 14 1 0 1.472623 -1.919077 -0.802391 15 6 0 1.259691 -1.655755 1.352248 16 1 0 0.292310 -2.159070 1.504510 17 1 0 2.054377 -2.379498 1.546913 18 1 0 1.332740 -0.848530 2.086329 19 1 0 0.644091 0.205236 -1.526383 20 1 0 -1.460898 1.846305 -0.627477 21 1 0 0.041179 2.565634 -1.210281 22 1 0 -0.716870 -0.539249 -0.606224 23 8 0 -2.140986 -0.640588 -0.989731 24 6 0 -2.972229 -1.361412 -0.151988 25 6 0 -2.898420 -0.857039 1.314787 26 1 0 -3.559313 -1.415267 1.993893 27 1 0 -1.873059 -0.945103 1.694328 28 1 0 -3.179244 0.202427 1.361957 29 6 0 -4.435151 -1.197356 -0.645656 30 1 0 -4.554082 -1.654751 -1.636557 31 1 0 -5.170800 -1.654505 0.031985 32 1 0 -4.670117 -0.130012 -0.741601 33 6 0 -2.624090 -2.875577 -0.172697 34 1 0 -2.638158 -3.241890 -1.207127 35 1 0 -1.615071 -3.043639 0.225385 36 1 0 -3.322302 -3.486314 0.418249 37 35 0 3.548656 -0.412869 -0.232876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5195179 0.2639443 0.1898673 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1137.9762697585 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 -0.001501 -0.000895 0.002743 Ang= -0.37 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= 20593200. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 858. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2612 946. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 858. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1843 944. Error on total polarization charges = 0.01028 SCF Done: E(RB3LYP) = -3080.64257645 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0068 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 0.000351890 0.001233048 -0.000013969 2 6 -0.000327954 -0.000074704 0.000117603 3 6 0.000179818 -0.000184153 0.000044871 4 1 0.000105649 0.000506240 0.000023916 5 1 -0.000023111 -0.000193674 0.000461759 6 1 0.000123310 -0.000208561 -0.000352423 7 1 0.000031042 -0.000144669 0.000372087 8 1 -0.000256482 -0.000015586 -0.000304481 9 6 0.000315473 -0.001142689 0.000364231 10 1 0.000678378 -0.000773130 -0.000122007 11 1 -0.000409954 -0.000211427 -0.000045809 12 6 0.000609095 0.000435118 0.000399733 13 6 0.001281828 -0.000380358 -0.002043999 14 1 -0.000124866 0.000012714 0.000062444 15 6 -0.001503683 0.000541411 0.001138833 16 1 0.000068492 -0.000390497 0.000012968 17 1 0.000072088 0.000208909 -0.000088910 18 1 -0.000088698 -0.000067822 -0.000119931 19 1 -0.000314293 -0.000418769 0.000300239 20 1 -0.000456378 -0.001422639 0.000204537 21 1 0.000295084 0.000130013 -0.000204679 22 1 0.000344819 -0.000532926 -0.000094885 23 8 -0.000601323 0.001027051 -0.001596533 24 6 0.000790910 0.000840479 0.000439467 25 6 -0.000545551 0.000882710 -0.000306025 26 1 0.000084647 -0.000011791 -0.000031211 27 1 -0.000085165 0.000212196 -0.000087032 28 1 0.000233365 0.000173198 0.000185689 29 6 0.000012723 0.000013346 -0.000099405 30 1 0.000240388 -0.000477070 0.000223796 31 1 -0.000074499 0.000032943 -0.000464780 32 1 -0.000227483 0.000244940 0.000366362 33 6 0.000017110 0.000147917 0.000399626 34 1 0.000101632 0.000026880 0.000159745 35 1 -0.000106249 -0.000273068 0.000092678 36 1 0.000049020 -0.000046955 -0.000075184 37 35 -0.000841073 0.000301374 0.000680682 ------------------------------------------------------------------- Cartesian Forces: Max 0.002043999 RMS 0.000510494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004764756 RMS 0.000690832 Search for a saddle point. Step number 37 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 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 --- -0.03126 0.00119 0.00174 0.00256 0.00296 Eigenvalues --- 0.00338 0.00403 0.00625 0.00711 0.00933 Eigenvalues --- 0.01083 0.01942 0.02131 0.02780 0.03027 Eigenvalues --- 0.03314 0.03410 0.03662 0.03854 0.03975 Eigenvalues --- 0.04007 0.04060 0.04179 0.04424 0.04543 Eigenvalues --- 0.04576 0.04582 0.04623 0.04717 0.04722 Eigenvalues --- 0.04814 0.04840 0.04877 0.05299 0.06026 Eigenvalues --- 0.06315 0.06440 0.06621 0.06816 0.07151 Eigenvalues --- 0.07413 0.07573 0.07752 0.08428 0.09795 Eigenvalues --- 0.09963 0.11096 0.11451 0.11747 0.11971 Eigenvalues --- 0.12224 0.12379 0.12494 0.12563 0.12777 Eigenvalues --- 0.13317 0.13560 0.13658 0.14126 0.14408 Eigenvalues --- 0.14589 0.15742 0.16119 0.16261 0.17313 Eigenvalues --- 0.17710 0.17946 0.18462 0.20218 0.21567 Eigenvalues --- 0.22777 0.24319 0.24441 0.25703 0.27862 Eigenvalues --- 0.28458 0.29548 0.31360 0.31943 0.32290 Eigenvalues --- 0.32443 0.32661 0.32718 0.32747 0.32903 Eigenvalues --- 0.32962 0.33065 0.33160 0.33267 0.33326 Eigenvalues --- 0.33389 0.33446 0.33496 0.33587 0.33726 Eigenvalues --- 0.33811 0.33931 0.34050 0.34192 0.34285 Eigenvalues --- 0.34480 0.38723 0.44771 0.77147 1.64627 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 -0.69766 0.40361 0.39598 -0.13228 -0.11887 D61 R14 A44 D44 D42 1 -0.10757 -0.10318 -0.10037 -0.09187 0.08749 RFO step: Lambda0=1.538225995D-05 Lambda=-1.55594786D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07190932 RMS(Int)= 0.00201974 Iteration 2 RMS(Cart)= 0.00338483 RMS(Int)= 0.00003614 Iteration 3 RMS(Cart)= 0.00000649 RMS(Int)= 0.00003604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89663 0.00029 0.00000 0.00077 0.00077 2.89740 R2 2.89932 0.00016 0.00000 0.00057 0.00057 2.89989 R3 2.07808 -0.00133 0.00000 -0.00315 -0.00315 2.07493 R4 2.08070 0.00005 0.00000 0.00036 0.00036 2.08106 R5 2.89645 0.00045 0.00000 0.00028 0.00028 2.89673 R6 2.07843 0.00002 0.00000 0.00006 0.00006 2.07849 R7 2.07861 -0.00003 0.00000 0.00005 0.00005 2.07867 R8 2.07229 0.00001 0.00000 0.00009 0.00009 2.07239 R9 2.07422 -0.00008 0.00000 -0.00040 -0.00040 2.07382 R10 2.07299 0.00003 0.00000 0.00030 0.00030 2.07330 R11 2.08207 0.00016 0.00000 -0.00002 -0.00002 2.08205 R12 2.07695 -0.00009 0.00000 0.00050 0.00050 2.07745 R13 2.89290 0.00067 0.00000 -0.00087 -0.00087 2.89203 R14 2.72709 0.00116 0.00000 -0.00188 -0.00188 2.72521 R15 2.07479 -0.00002 0.00000 0.00011 0.00011 2.07491 R16 2.34098 0.00235 0.00000 0.02225 0.02225 2.36323 R17 2.05566 -0.00004 0.00000 -0.00039 -0.00039 2.05528 R18 2.84280 0.00173 0.00000 0.00732 0.00741 2.85022 R19 4.45937 0.00042 0.00000 0.03088 0.03099 4.49036 R20 2.08070 -0.00037 0.00000 -0.00092 -0.00092 2.07979 R21 2.06424 -0.00008 0.00000 -0.00061 -0.00061 2.06362 R22 2.06649 -0.00002 0.00000 -0.00133 -0.00130 2.06519 R23 6.11723 -0.00030 0.00000 -0.05115 -0.05129 6.06594 R24 2.79364 0.00192 0.00000 -0.01802 -0.01802 2.77562 R25 2.61327 0.00163 0.00000 0.00385 0.00385 2.61712 R26 2.93442 0.00021 0.00000 -0.00114 -0.00114 2.93328 R27 2.93411 -0.00016 0.00000 -0.00222 -0.00222 2.93189 R28 2.93627 -0.00045 0.00000 -0.00159 -0.00159 2.93468 R29 2.07834 -0.00003 0.00000 -0.00058 -0.00058 2.07776 R30 2.07282 -0.00006 0.00000 0.00062 0.00062 2.07344 R31 2.07316 0.00025 0.00000 0.00106 0.00106 2.07422 R32 2.07461 -0.00007 0.00000 -0.00085 -0.00085 2.07376 R33 2.07815 -0.00001 0.00000 -0.00013 -0.00013 2.07802 R34 2.07323 -0.00003 0.00000 0.00033 0.00033 2.07356 R35 2.07391 -0.00012 0.00000 -0.00037 -0.00037 2.07354 R36 2.07426 0.00025 0.00000 0.00060 0.00060 2.07485 R37 2.07846 -0.00006 0.00000 -0.00028 -0.00028 2.07818 A1 1.99205 -0.00083 0.00000 -0.00729 -0.00728 1.98477 A2 1.92393 0.00033 0.00000 0.00288 0.00288 1.92681 A3 1.90021 0.00035 0.00000 0.00329 0.00329 1.90350 A4 1.87889 0.00041 0.00000 0.00332 0.00332 1.88222 A5 1.90371 0.00018 0.00000 0.00154 0.00154 1.90526 A6 1.86048 -0.00041 0.00000 -0.00360 -0.00360 1.85687 A7 1.97356 0.00029 0.00000 0.00367 0.00367 1.97723 A8 1.90738 -0.00012 0.00000 -0.00185 -0.00185 1.90553 A9 1.91107 -0.00010 0.00000 -0.00072 -0.00072 1.91035 A10 1.90782 -0.00008 0.00000 -0.00052 -0.00052 1.90730 A11 1.90939 0.00001 0.00000 0.00036 0.00036 1.90975 A12 1.85057 -0.00002 0.00000 -0.00126 -0.00126 1.84931 A13 1.94881 0.00005 0.00000 -0.00073 -0.00073 1.94808 A14 1.93764 0.00010 0.00000 0.00170 0.00170 1.93934 A15 1.93913 0.00009 0.00000 -0.00028 -0.00028 1.93885 A16 1.87882 -0.00007 0.00000 0.00017 0.00017 1.87899 A17 1.88145 -0.00011 0.00000 -0.00117 -0.00118 1.88027 A18 1.87487 -0.00007 0.00000 0.00028 0.00028 1.87516 A19 1.92499 -0.00106 0.00000 -0.00344 -0.00343 1.92156 A20 1.89459 0.00007 0.00000 0.00019 0.00019 1.89478 A21 1.94619 0.00134 0.00000 0.00789 0.00789 1.95407 A22 1.85806 0.00036 0.00000 0.00061 0.00060 1.85867 A23 1.91643 -0.00013 0.00000 -0.00373 -0.00372 1.91271 A24 1.92143 -0.00064 0.00000 -0.00186 -0.00187 1.91956 A25 2.06697 -0.00011 0.00000 0.00212 0.00222 2.06919 A26 1.93979 -0.00106 0.00000 -0.00386 -0.00394 1.93585 A27 1.83800 0.00242 0.00000 0.01712 0.01711 1.85511 A28 1.93095 0.00076 0.00000 0.00212 0.00212 1.93307 A29 1.89904 -0.00221 0.00000 -0.02333 -0.02334 1.87570 A30 1.76056 0.00028 0.00000 0.00636 0.00633 1.76689 A31 1.99709 0.00005 0.00000 0.00271 0.00269 1.99978 A32 2.10540 -0.00028 0.00000 0.00263 0.00265 2.10805 A33 1.90902 0.00098 0.00000 0.01001 0.00996 1.91898 A34 1.98285 0.00013 0.00000 0.00023 0.00017 1.98302 A35 1.60020 0.00017 0.00000 0.00471 0.00463 1.60483 A36 1.77864 -0.00095 0.00000 -0.02273 -0.02265 1.75599 A37 1.89239 -0.00044 0.00000 -0.00232 -0.00231 1.89008 A38 1.94947 0.00019 0.00000 -0.00103 -0.00112 1.94835 A39 1.95540 0.00027 0.00000 0.00051 0.00068 1.95608 A40 1.88774 0.00002 0.00000 0.00022 0.00023 1.88797 A41 1.87894 0.00004 0.00000 0.00236 0.00228 1.88122 A42 1.89743 -0.00010 0.00000 0.00037 0.00034 1.89777 A43 1.22827 -0.00012 0.00000 0.01502 0.01500 1.24327 A44 2.04612 0.00476 0.00000 0.03932 0.03932 2.08544 A45 1.95449 0.00165 0.00000 0.00680 0.00680 1.96129 A46 1.89512 -0.00056 0.00000 -0.00398 -0.00398 1.89113 A47 1.94464 -0.00078 0.00000 -0.00646 -0.00646 1.93818 A48 1.88683 -0.00042 0.00000 0.00019 0.00019 1.88701 A49 1.89490 -0.00067 0.00000 -0.00056 -0.00056 1.89434 A50 1.88581 0.00077 0.00000 0.00417 0.00416 1.88998 A51 1.97125 -0.00016 0.00000 -0.00242 -0.00242 1.96882 A52 1.92324 0.00008 0.00000 0.00215 0.00215 1.92539 A53 1.91997 0.00012 0.00000 -0.00054 -0.00054 1.91943 A54 1.88317 -0.00003 0.00000 -0.00068 -0.00068 1.88250 A55 1.88578 -0.00008 0.00000 0.00058 0.00058 1.88636 A56 1.87752 0.00008 0.00000 0.00104 0.00104 1.87856 A57 1.92307 -0.00013 0.00000 -0.00447 -0.00447 1.91860 A58 1.97191 0.00016 0.00000 0.00038 0.00038 1.97229 A59 1.90963 -0.00020 0.00000 0.00305 0.00306 1.91269 A60 1.88653 0.00004 0.00000 0.00189 0.00189 1.88842 A61 1.87884 0.00009 0.00000 0.00020 0.00020 1.87905 A62 1.89130 0.00003 0.00000 -0.00103 -0.00103 1.89026 A63 1.91235 -0.00021 0.00000 0.00020 0.00020 1.91255 A64 1.92872 -0.00017 0.00000 -0.00417 -0.00417 1.92456 A65 1.97330 0.00014 0.00000 0.00242 0.00242 1.97571 A66 1.87813 0.00012 0.00000 -0.00030 -0.00031 1.87782 A67 1.88909 0.00002 0.00000 -0.00069 -0.00069 1.88840 A68 1.87935 0.00011 0.00000 0.00251 0.00251 1.88186 A69 0.73299 0.00047 0.00000 0.00938 0.00928 0.74226 A70 2.85295 0.00306 0.00000 0.03790 0.03789 2.89085 A71 2.94822 -0.00049 0.00000 -0.01106 -0.01111 2.93711 D1 -3.08879 -0.00018 0.00000 -0.03716 -0.03716 -3.12595 D2 -0.95954 -0.00017 0.00000 -0.03667 -0.03667 -0.99621 D3 1.06045 -0.00031 0.00000 -0.03962 -0.03962 1.02082 D4 -0.97196 0.00001 0.00000 -0.03581 -0.03581 -1.00778 D5 1.15729 0.00002 0.00000 -0.03532 -0.03532 1.12197 D6 -3.10591 -0.00012 0.00000 -0.03828 -0.03828 3.13900 D7 1.06306 -0.00010 0.00000 -0.03660 -0.03660 1.02646 D8 -3.09087 -0.00009 0.00000 -0.03611 -0.03611 -3.12698 D9 -1.07088 -0.00023 0.00000 -0.03907 -0.03907 -1.10995 D10 -1.05090 -0.00006 0.00000 -0.03807 -0.03808 -1.08898 D11 0.97856 -0.00017 0.00000 -0.03914 -0.03915 0.93941 D12 3.09819 -0.00008 0.00000 -0.03633 -0.03633 3.06186 D13 3.09072 -0.00022 0.00000 -0.03936 -0.03936 3.05136 D14 -1.16301 -0.00034 0.00000 -0.04042 -0.04043 -1.20344 D15 0.95662 -0.00024 0.00000 -0.03761 -0.03761 0.91901 D16 1.07851 -0.00005 0.00000 -0.03768 -0.03768 1.04083 D17 3.10797 -0.00017 0.00000 -0.03875 -0.03875 3.06921 D18 -1.05559 -0.00007 0.00000 -0.03594 -0.03593 -1.09152 D19 -3.01372 -0.00035 0.00000 -0.07856 -0.07856 -3.09228 D20 -0.91697 -0.00034 0.00000 -0.07767 -0.07767 -0.99464 D21 1.16835 -0.00030 0.00000 -0.07638 -0.07638 1.09197 D22 1.14045 -0.00034 0.00000 -0.07831 -0.07831 1.06215 D23 -3.04598 -0.00033 0.00000 -0.07742 -0.07742 -3.12340 D24 -0.96067 -0.00029 0.00000 -0.07613 -0.07613 -1.03679 D25 -0.87883 -0.00028 0.00000 -0.07670 -0.07670 -0.95553 D26 1.21792 -0.00027 0.00000 -0.07582 -0.07582 1.14211 D27 -2.97995 -0.00023 0.00000 -0.07452 -0.07452 -3.05447 D28 2.97652 0.00003 0.00000 0.08362 0.08361 3.06014 D29 0.71252 0.00009 0.00000 0.08242 0.08241 0.79492 D30 -1.17930 -0.00099 0.00000 0.06818 0.06819 -1.11111 D31 0.83751 0.00055 0.00000 0.08523 0.08523 0.92274 D32 -1.42650 0.00062 0.00000 0.08403 0.08402 -1.34247 D33 2.96487 -0.00047 0.00000 0.06979 0.06981 3.03468 D34 -1.20269 0.00057 0.00000 0.08780 0.08779 -1.11491 D35 2.81649 0.00063 0.00000 0.08659 0.08658 2.90307 D36 0.92467 -0.00045 0.00000 0.07235 0.07237 0.99704 D37 -3.00215 0.00072 0.00000 0.02299 0.02301 -2.97914 D38 0.81544 0.00081 0.00000 0.01460 0.01465 0.83009 D39 -1.23615 0.00146 0.00000 0.03512 0.03512 -1.20103 D40 -0.73410 -0.00018 0.00000 0.02145 0.02144 -0.71266 D41 3.08349 -0.00009 0.00000 0.01307 0.01308 3.09657 D42 1.03190 0.00056 0.00000 0.03358 0.03355 1.06545 D43 1.18486 -0.00063 0.00000 0.01777 0.01776 1.20262 D44 -1.28073 -0.00054 0.00000 0.00939 0.00940 -1.27133 D45 2.95087 0.00012 0.00000 0.02991 0.02987 2.98074 D46 -1.44878 -0.00144 0.00000 -0.07918 -0.07896 -1.52774 D47 0.84450 -0.00085 0.00000 -0.07596 -0.07607 0.76843 D48 2.87340 -0.00101 0.00000 -0.08221 -0.08232 2.79108 D49 1.16578 -0.00019 0.00000 -0.00905 -0.00905 1.15674 D50 -3.03897 -0.00033 0.00000 -0.01089 -0.01091 -3.04988 D51 -0.90535 -0.00012 0.00000 -0.01078 -0.01078 -0.91613 D52 -1.30487 -0.00007 0.00000 -0.01825 -0.01822 -1.32309 D53 0.77355 -0.00022 0.00000 -0.02008 -0.02008 0.75348 D54 2.90717 -0.00001 0.00000 -0.01998 -0.01995 2.88722 D55 -3.00096 0.00015 0.00000 -0.01299 -0.01292 -3.01388 D56 -0.92253 0.00000 0.00000 -0.01482 -0.01478 -0.93732 D57 1.21109 0.00021 0.00000 -0.01472 -0.01466 1.19643 D58 1.79398 -0.00013 0.00000 -0.00131 -0.00138 1.79260 D59 -2.45291 0.00020 0.00000 0.00565 0.00563 -2.44729 D60 -0.45343 0.00025 0.00000 0.00411 0.00404 -0.44939 D61 -0.78783 -0.00047 0.00000 -0.00923 -0.00912 -0.79695 D62 -2.86690 -0.00012 0.00000 -0.00820 -0.00815 -2.87504 D63 1.37519 -0.00012 0.00000 -0.00993 -0.00984 1.36535 D64 0.67643 0.00028 0.00000 -0.00464 -0.00464 0.67178 D65 0.94280 -0.00025 0.00000 0.00894 0.00894 0.95174 D66 3.02491 -0.00013 0.00000 0.01074 0.01073 3.03564 D67 -1.18339 -0.00000 0.00000 0.00947 0.00949 -1.17390 D68 3.13451 0.00011 0.00000 -0.01326 -0.01326 3.12125 D69 -1.04120 0.00001 0.00000 -0.01425 -0.01424 -1.05545 D70 1.02603 0.00023 0.00000 -0.01198 -0.01198 1.01405 D71 1.04753 0.00007 0.00000 -0.01257 -0.01258 1.03496 D72 -3.12818 -0.00002 0.00000 -0.01356 -0.01356 3.14144 D73 -1.06095 0.00020 0.00000 -0.01130 -0.01130 -1.07225 D74 -0.99421 -0.00026 0.00000 -0.01731 -0.01731 -1.01152 D75 1.11326 -0.00035 0.00000 -0.01830 -0.01829 1.09497 D76 -3.10269 -0.00013 0.00000 -0.01603 -0.01603 -3.11873 D77 1.13637 -0.00112 0.00000 -0.07207 -0.07208 1.06430 D78 -3.03471 -0.00105 0.00000 -0.07259 -0.07259 -3.10731 D79 -0.92605 -0.00104 0.00000 -0.07150 -0.07150 -0.99755 D80 -3.02278 0.00029 0.00000 -0.06609 -0.06610 -3.08888 D81 -0.91068 0.00037 0.00000 -0.06661 -0.06661 -0.97729 D82 1.19798 0.00037 0.00000 -0.06552 -0.06552 1.13246 D83 -0.97517 -0.00031 0.00000 -0.06442 -0.06442 -1.03959 D84 1.13693 -0.00023 0.00000 -0.06494 -0.06493 1.07200 D85 -3.03760 -0.00023 0.00000 -0.06385 -0.06384 -3.10144 D86 -0.94802 0.00059 0.00000 -0.02295 -0.02295 -0.97097 D87 1.11859 0.00050 0.00000 -0.02572 -0.02572 1.09287 D88 -3.05671 0.00062 0.00000 -0.02382 -0.02382 -3.08053 D89 -3.10838 -0.00051 0.00000 -0.02684 -0.02685 -3.13523 D90 -1.04176 -0.00060 0.00000 -0.02962 -0.02962 -1.07138 D91 1.06611 -0.00048 0.00000 -0.02772 -0.02772 1.03839 D92 1.13241 -0.00007 0.00000 -0.02903 -0.02903 1.10338 D93 -3.08416 -0.00016 0.00000 -0.03181 -0.03181 -3.11597 D94 -0.97628 -0.00005 0.00000 -0.02990 -0.02991 -1.00619 Item Value Threshold Converged? Maximum Force 0.004765 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.329012 0.001800 NO RMS Displacement 0.071338 0.001200 NO Predicted change in Energy=-9.433559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213410 -0.115743 -0.236826 2 6 0 0.630204 -0.089533 1.238444 3 6 0 2.147402 -0.171857 1.441085 4 1 0 2.411901 -0.201206 2.504965 5 1 0 2.560836 -1.072833 0.970301 6 1 0 2.652801 0.693697 0.994871 7 1 0 0.250983 0.831614 1.704750 8 1 0 0.144448 -0.920301 1.771201 9 6 0 -1.302440 -0.011901 -0.451938 10 1 0 -1.809751 -0.876783 0.004698 11 1 0 -1.670443 0.879869 0.075189 12 6 0 -1.665482 0.071000 -1.936335 13 6 0 -3.059363 0.070102 -2.306197 14 1 0 -3.244173 -0.029313 -3.373365 15 6 0 -4.045020 0.969835 -1.603461 16 1 0 -3.791409 2.013705 -1.842805 17 1 0 -5.068366 0.783177 -1.935780 18 1 0 -4.002509 0.856581 -0.517327 19 1 0 -1.107942 -0.674567 -2.518458 20 1 0 0.688114 0.709843 -0.783343 21 1 0 0.581101 -1.045738 -0.697984 22 1 0 -1.165086 1.135540 -2.360920 23 8 0 -0.181360 2.139210 -2.787870 24 6 0 -0.524539 3.480818 -2.769914 25 6 0 -1.038439 3.940672 -1.379288 26 1 0 -1.293718 5.009766 -1.351465 27 1 0 -1.934341 3.373350 -1.097526 28 1 0 -0.272469 3.753360 -0.615747 29 6 0 0.738209 4.312786 -3.116927 30 1 0 1.095879 4.048917 -4.120272 31 1 0 0.558879 5.397384 -3.090477 32 1 0 1.540033 4.078616 -2.405403 33 6 0 -1.618336 3.790980 -3.827798 34 1 0 -1.274832 3.466218 -4.818018 35 1 0 -2.538078 3.237277 -3.597552 36 1 0 -1.874086 4.858956 -3.886220 37 35 0 -4.015219 -2.059094 -1.859898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533240 0.000000 3 C 2.561027 1.532883 0.000000 4 H 3.515407 2.188833 1.096659 0.000000 5 H 2.807772 2.183144 1.097416 1.771188 0.000000 6 H 2.850069 2.182585 1.097142 1.771799 1.769093 7 H 2.160697 1.099892 2.161684 2.525199 3.082491 8 H 2.164311 1.099983 2.163555 2.489347 2.550223 9 C 1.534555 2.568761 3.938342 4.751362 4.251264 10 H 2.175017 2.845220 4.268395 4.952786 4.480274 11 H 2.153485 2.754248 4.189003 4.872173 4.745312 12 C 2.540362 3.921118 5.099415 6.035254 5.255345 13 C 3.876581 5.118874 6.419585 7.290790 6.605178 14 H 4.669072 6.023555 7.229685 8.159381 7.324924 15 C 4.602217 5.572828 6.994199 7.742243 7.377945 16 H 4.811683 5.785185 7.129523 7.892401 7.602059 17 H 5.620646 6.581111 8.023878 8.754634 8.372263 18 H 4.335675 5.043798 6.535632 7.169228 7.000941 19 H 2.695200 4.180638 5.150531 6.152085 5.078385 20 H 1.098006 2.174851 2.802677 3.822881 3.124146 21 H 1.101251 2.160206 2.791520 3.784699 2.589066 22 H 2.824489 4.204675 5.209329 6.185351 5.464105 23 O 3.427606 4.673022 5.352404 6.341660 5.653380 24 C 4.460533 5.490699 6.181733 7.071374 6.651653 25 C 4.396232 5.087185 5.917516 6.644353 6.603831 26 H 5.457536 6.034232 6.818274 7.467121 7.566121 27 H 4.186576 4.901553 5.972745 6.681708 6.652148 28 H 3.917859 4.361270 5.049125 5.708177 5.816812 29 C 5.308697 6.193653 6.547772 7.401557 7.002306 30 H 5.762317 6.786712 7.060406 7.980553 7.368334 31 H 6.217495 6.989343 7.353565 8.129384 7.896927 32 H 4.904621 5.610605 5.764624 6.571815 6.242984 33 C 5.613632 6.766175 7.592496 8.502015 8.008989 34 H 6.002719 7.276900 8.007725 8.981542 8.295781 35 H 5.487068 6.670273 7.678788 8.577073 8.089577 36 H 6.513321 7.551238 8.358327 9.209895 8.856661 37 Br 4.928720 5.921051 7.241274 7.988219 7.226841 6 7 8 9 10 6 H 0.000000 7 H 2.508322 0.000000 8 H 3.082128 1.756408 0.000000 9 C 4.270252 2.788537 2.803752 0.000000 10 H 4.833345 3.171029 2.634639 1.101772 0.000000 11 H 4.423902 2.519856 3.067719 1.099337 1.763577 12 C 5.256166 4.184360 4.243153 1.530394 2.164882 13 C 6.626819 5.256043 5.279250 2.555735 2.792554 14 H 7.374180 6.224513 6.224402 3.507901 3.766574 15 C 7.189463 5.423929 5.701982 3.132340 3.315509 16 H 7.163983 5.506670 6.095933 3.497507 3.961711 17 H 8.259124 6.446028 6.619439 4.125061 4.139986 18 H 6.826890 4.799005 5.058847 2.837060 2.843457 19 H 5.325299 4.685162 4.475494 2.178868 2.626736 20 H 2.649961 2.529133 3.078739 2.143140 3.062307 21 H 3.191133 3.067011 2.510632 2.162657 2.497695 22 H 5.102236 4.315934 4.797477 2.231524 3.171937 23 O 4.942782 4.698974 5.500171 3.367592 4.421120 24 C 5.660135 5.257597 6.359175 4.263475 5.323431 25 C 5.459370 4.565101 5.912179 4.068477 5.071313 26 H 6.301488 5.402176 6.854564 5.101603 6.062749 27 H 5.709688 4.369075 5.566543 3.503713 4.392500 28 H 4.529109 3.767666 5.264451 3.907027 4.917968 29 C 5.802615 5.966951 7.185509 5.474425 6.570256 30 H 6.312383 6.707888 7.765809 5.974851 7.051282 31 H 6.572613 6.628367 7.982531 6.299743 7.386182 32 H 4.925220 5.394259 6.661895 5.350514 6.448691 33 C 7.148000 6.546853 7.526777 5.094912 6.042572 34 H 7.543397 7.198316 8.041997 5.582180 6.512018 35 H 7.382775 6.456042 7.301021 4.688160 5.516535 36 H 7.852842 7.210710 8.335508 5.987179 6.931239 37 Br 7.758224 6.266050 5.637780 3.678657 3.120683 11 12 13 14 15 11 H 0.000000 12 C 2.168069 0.000000 13 C 2.873295 1.442118 0.000000 14 H 3.898175 2.137144 1.087605 0.000000 15 C 2.909394 2.565328 1.508270 2.184540 0.000000 16 H 3.076163 2.881392 2.127961 2.610749 1.100576 17 H 3.949585 3.476610 2.163741 2.460583 1.092023 18 H 2.406274 2.844718 2.169823 3.084937 1.092850 19 H 3.075660 1.097993 2.099436 2.389708 3.488224 20 H 2.515706 2.697578 4.095356 4.766283 4.810691 21 H 3.061896 2.797812 4.133331 4.777396 5.126735 22 H 2.501075 1.250566 2.174037 2.589311 2.982485 23 O 3.464161 2.684254 3.577166 3.798174 4.206914 24 C 4.021522 3.690997 4.274733 4.481248 4.478775 25 C 3.447238 3.959526 4.463699 4.960080 4.232689 26 H 4.385580 4.987152 5.331913 5.769287 4.894303 27 H 2.768095 3.417807 3.692967 4.298049 3.238490 28 H 3.269353 4.152615 4.918413 5.544736 4.791213 29 C 5.270305 5.016400 5.751452 5.897368 6.028695 30 H 5.941152 5.312111 6.032236 6.002157 6.499532 31 H 5.949727 5.886441 6.487426 6.632667 6.558223 32 H 5.166476 5.153284 6.101841 6.379707 6.442083 33 C 4.869352 4.173501 4.270452 4.176661 4.335358 34 H 5.548800 4.470370 4.585564 4.264278 4.923336 35 H 4.449628 3.680540 3.459817 3.349544 3.374695 36 H 5.618484 5.173982 5.180200 5.102483 5.004917 37 Br 4.228479 3.172445 2.376198 2.646715 3.039911 16 17 18 19 20 16 H 0.000000 17 H 1.775800 0.000000 18 H 1.772115 1.775794 0.000000 19 H 3.858019 4.260221 3.837637 0.000000 20 H 4.784208 5.871163 4.700452 2.855352 0.000000 21 H 5.457990 6.065768 4.965978 2.510929 1.760910 22 H 2.817301 3.942143 3.395235 1.817849 2.470692 23 O 3.733812 5.142734 4.626196 2.974639 2.610978 24 C 3.699241 5.349711 4.904798 4.203667 3.618742 25 C 3.392181 5.149735 4.363521 4.754259 3.711387 26 H 3.931444 5.696792 5.028149 5.805862 4.768622 27 H 2.419251 4.151359 3.308789 4.368938 3.751034 28 H 4.112786 5.793539 4.723793 4.891305 3.195904 29 C 5.237040 6.897069 6.416984 5.351647 4.292938 30 H 5.763205 7.309923 7.011832 5.452884 4.738226 31 H 5.650749 7.368183 6.931541 6.322507 5.226147 32 H 5.744967 7.399419 6.683272 5.442178 3.834772 33 C 3.438190 4.952709 5.025356 4.681451 4.907324 34 H 4.158707 5.467806 5.722445 4.739402 5.265868 35 H 2.479335 3.896980 4.159334 4.302587 4.971520 36 H 3.993384 5.533499 5.647887 5.751315 5.779953 37 Br 4.078980 3.032058 3.209955 3.286772 5.563032 21 22 23 24 25 21 H 0.000000 22 H 3.251538 0.000000 23 O 3.884954 1.468794 0.000000 24 C 5.099514 2.465340 1.384921 0.000000 25 C 5.286906 2.974627 2.442120 1.552223 0.000000 26 H 6.372685 4.005642 3.397159 2.222907 1.099501 27 H 5.100532 2.682482 2.730074 2.189970 1.097217 28 H 4.875109 3.270378 2.707747 2.185921 1.097630 29 C 5.881305 3.780075 2.382922 1.551490 2.512833 30 H 6.158942 4.085957 2.655865 2.184482 3.475632 31 H 6.873016 4.654849 3.354881 2.224811 2.757100 32 H 5.485785 3.997667 2.621215 2.180066 2.778571 33 C 6.166612 3.067332 2.423777 1.552968 2.520692 34 H 6.385681 3.388427 2.660477 2.181257 3.479346 35 H 6.039950 2.798511 2.723134 2.190579 2.768461 36 H 7.145502 4.085712 3.386549 2.228605 2.797545 37 Br 4.847998 4.310448 5.760673 6.610869 6.714864 26 27 28 29 30 26 H 0.000000 27 H 1.775595 0.000000 28 H 1.778422 1.771535 0.000000 29 C 2.780533 3.478942 2.755054 0.000000 30 H 3.781494 4.333084 3.773781 1.097386 0.000000 31 H 2.570316 3.779512 3.085164 1.099642 1.779666 32 H 3.163538 3.778785 2.567844 1.097280 1.771702 33 C 2.779036 2.780046 3.482821 2.516132 2.742086 34 H 3.794718 3.779634 4.329695 2.768162 2.539028 35 H 3.120105 2.575489 3.780276 3.481634 3.760006 36 H 2.604718 3.160295 3.805721 2.777445 3.087335 37 Br 7.591696 5.867087 7.024294 8.048356 8.278913 31 32 33 34 35 31 H 0.000000 32 H 1.780769 0.000000 33 C 2.804361 3.475807 0.000000 34 H 3.174318 3.757553 1.097270 0.000000 35 H 3.809768 4.331288 1.097965 1.771367 0.000000 36 H 2.615804 3.802362 1.099724 1.779627 1.775966 37 Br 8.833785 8.296377 6.621257 6.840268 5.766535 36 37 36 H 0.000000 37 Br 7.519962 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511421 2.316756 -0.320240 2 6 0 -0.717234 3.561674 0.550763 3 6 0 -1.589548 4.630867 -0.116788 4 1 0 -1.677837 5.527985 0.507748 5 1 0 -1.168838 4.937814 -1.082763 6 1 0 -2.602454 4.253306 -0.304378 7 1 0 -1.175250 3.263219 1.505178 8 1 0 0.260671 3.995205 0.807112 9 6 0 0.342641 1.230614 0.347393 10 1 0 1.356744 1.613895 0.543846 11 1 0 -0.096388 0.992992 1.326847 12 6 0 0.429369 -0.035506 -0.507899 13 6 0 1.281154 -1.110846 -0.063141 14 1 0 1.419955 -1.908120 -0.789759 15 6 0 1.230241 -1.596071 1.364039 16 1 0 0.245890 -2.056813 1.537357 17 1 0 1.997554 -2.347613 1.561346 18 1 0 1.347032 -0.778809 2.080115 19 1 0 0.633334 0.213758 -1.557592 20 1 0 -1.479086 1.869497 -0.583300 21 1 0 -0.039050 2.615717 -1.269051 22 1 0 -0.734481 -0.486320 -0.586227 23 8 0 -2.152596 -0.627527 -0.941707 24 6 0 -2.983668 -1.391569 -0.139481 25 6 0 -2.951132 -0.939250 1.345021 26 1 0 -3.624060 -1.528106 1.984800 27 1 0 -1.935421 -1.032278 1.749449 28 1 0 -3.244388 0.115668 1.422092 29 6 0 -4.437965 -1.239961 -0.658284 30 1 0 -4.506220 -1.603100 -1.691593 31 1 0 -5.170448 -1.791577 -0.051322 32 1 0 -4.719693 -0.179465 -0.658819 33 6 0 -2.596541 -2.894020 -0.206438 34 1 0 -2.607807 -3.230485 -1.250787 35 1 0 -1.579181 -3.042216 0.178977 36 1 0 -3.272670 -3.541734 0.370370 37 35 0 3.560500 -0.458524 -0.222447 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5076220 0.2626127 0.1875498 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.4520029756 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000377 0.000439 0.000495 Ang= 0.09 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= 21147075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1242. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1996 1242. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1246. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2653 2426. Error on total polarization charges = 0.01027 SCF Done: E(RB3LYP) = -3080.64337092 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0068 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 -0.000051625 0.000304375 0.000005541 2 6 0.000074422 0.000045244 -0.000023564 3 6 -0.000049216 -0.000066083 -0.000010822 4 1 -0.000008058 0.000196238 0.000001131 5 1 -0.000038512 -0.000123027 0.000156264 6 1 0.000010828 -0.000103942 -0.000182316 7 1 0.000052336 -0.000070830 0.000151874 8 1 -0.000044835 -0.000089371 -0.000161582 9 6 0.000045082 0.000045959 -0.000207990 10 1 0.000005834 0.000005894 -0.000055760 11 1 -0.000171420 -0.000018477 0.000077815 12 6 -0.000074287 0.000007074 -0.000127034 13 6 -0.000203534 0.000543132 0.000481278 14 1 -0.000092498 -0.000205276 -0.000010674 15 6 0.000311835 -0.000132490 -0.000366460 16 1 0.000050679 0.000045239 0.000072468 17 1 0.000018963 0.000038808 -0.000073557 18 1 -0.000058727 -0.000100975 0.000082977 19 1 -0.000201187 -0.000086092 -0.000072606 20 1 0.000037681 -0.000015324 -0.000016704 21 1 0.000068304 0.000071295 -0.000036321 22 1 0.000106867 -0.000018311 0.000186930 23 8 0.000168626 -0.000080096 0.000309674 24 6 -0.000189146 -0.000240707 -0.000311769 25 6 0.000250748 -0.000260983 0.000098530 26 1 0.000067227 0.000025800 0.000040492 27 1 -0.000009500 -0.000056899 -0.000031422 28 1 -0.000084040 -0.000043237 0.000019527 29 6 -0.000066360 0.000138945 0.000034561 30 1 0.000150917 -0.000098830 0.000064671 31 1 -0.000060198 0.000009288 -0.000184945 32 1 -0.000055382 0.000207723 0.000053185 33 6 -0.000218839 0.000069106 0.000129526 34 1 -0.000025686 0.000015339 -0.000051125 35 1 0.000083756 0.000106480 0.000034338 36 1 0.000013742 0.000004263 0.000000015 37 35 0.000185202 -0.000069253 -0.000076146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543132 RMS 0.000140675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959380 RMS 0.000123345 Search for a saddle point. Step number 38 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 14 17 20 22 23 24 27 29 30 31 32 33 34 35 36 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 --- -0.03117 0.00185 0.00218 0.00259 0.00318 Eigenvalues --- 0.00351 0.00460 0.00666 0.00703 0.00912 Eigenvalues --- 0.01112 0.01955 0.02117 0.02781 0.03048 Eigenvalues --- 0.03321 0.03418 0.03658 0.03867 0.03973 Eigenvalues --- 0.04009 0.04061 0.04180 0.04427 0.04551 Eigenvalues --- 0.04576 0.04588 0.04631 0.04717 0.04722 Eigenvalues --- 0.04817 0.04837 0.04878 0.05312 0.06027 Eigenvalues --- 0.06332 0.06458 0.06637 0.06862 0.07153 Eigenvalues --- 0.07434 0.07574 0.07762 0.08446 0.09797 Eigenvalues --- 0.09969 0.11099 0.11453 0.11748 0.11972 Eigenvalues --- 0.12233 0.12383 0.12494 0.12572 0.12830 Eigenvalues --- 0.13317 0.13561 0.13668 0.14130 0.14409 Eigenvalues --- 0.14590 0.15750 0.16120 0.16280 0.17325 Eigenvalues --- 0.17729 0.17998 0.18491 0.20237 0.21609 Eigenvalues --- 0.22780 0.24318 0.24442 0.25703 0.27863 Eigenvalues --- 0.28463 0.29550 0.31365 0.31946 0.32291 Eigenvalues --- 0.32445 0.32665 0.32719 0.32747 0.32931 Eigenvalues --- 0.32996 0.33077 0.33163 0.33268 0.33327 Eigenvalues --- 0.33392 0.33459 0.33501 0.33591 0.33727 Eigenvalues --- 0.33825 0.33932 0.34051 0.34194 0.34287 Eigenvalues --- 0.34481 0.38725 0.44784 0.77095 1.64632 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.69847 -0.40443 -0.39621 0.13062 0.11764 D61 R14 A44 D44 D42 1 0.10589 0.10336 0.10121 0.09348 -0.08622 RFO step: Lambda0=1.370508861D-08 Lambda=-2.17981474D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04388090 RMS(Int)= 0.00090191 Iteration 2 RMS(Cart)= 0.00108541 RMS(Int)= 0.00002483 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00002482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89740 -0.00004 0.00000 -0.00005 -0.00005 2.89735 R2 2.89989 0.00001 0.00000 0.00042 0.00042 2.90031 R3 2.07493 0.00001 0.00000 -0.00041 -0.00041 2.07452 R4 2.08106 -0.00003 0.00000 -0.00002 -0.00002 2.08104 R5 2.89673 -0.00009 0.00000 -0.00089 -0.00089 2.89584 R6 2.07849 -0.00000 0.00000 -0.00002 -0.00002 2.07848 R7 2.07867 0.00001 0.00000 0.00014 0.00014 2.07881 R8 2.07239 -0.00000 0.00000 0.00002 0.00002 2.07240 R9 2.07382 0.00001 0.00000 -0.00008 -0.00008 2.07374 R10 2.07330 -0.00000 0.00000 0.00015 0.00015 2.07345 R11 2.08205 -0.00003 0.00000 0.00003 0.00003 2.08208 R12 2.07745 0.00009 0.00000 0.00073 0.00073 2.07818 R13 2.89203 -0.00026 0.00000 -0.00176 -0.00176 2.89027 R14 2.72521 -0.00023 0.00000 -0.00123 -0.00123 2.72398 R15 2.07491 -0.00001 0.00000 -0.00016 -0.00016 2.07474 R16 2.36323 -0.00028 0.00000 -0.00005 -0.00005 2.36318 R17 2.05528 0.00004 0.00000 0.00004 0.00004 2.05532 R18 2.85022 -0.00044 0.00000 -0.00206 -0.00210 2.84811 R19 4.49036 -0.00004 0.00000 0.00139 0.00144 4.49180 R20 2.07979 0.00004 0.00000 -0.00011 -0.00011 2.07968 R21 2.06362 -0.00000 0.00000 0.00012 0.00012 2.06375 R22 2.06519 0.00009 0.00000 0.00111 0.00117 2.06636 R23 6.06594 0.00002 0.00000 -0.03433 -0.03437 6.03157 R24 2.77562 -0.00017 0.00000 0.00147 0.00147 2.77709 R25 2.61712 -0.00015 0.00000 -0.00068 -0.00068 2.61644 R26 2.93328 -0.00009 0.00000 -0.00022 -0.00022 2.93305 R27 2.93189 0.00012 0.00000 0.00133 0.00133 2.93322 R28 2.93468 0.00007 0.00000 0.00088 0.00088 2.93556 R29 2.07776 0.00001 0.00000 0.00024 0.00024 2.07799 R30 2.07344 0.00003 0.00000 0.00045 0.00045 2.07389 R31 2.07422 -0.00004 0.00000 -0.00059 -0.00059 2.07363 R32 2.07376 0.00002 0.00000 0.00006 0.00006 2.07382 R33 2.07802 0.00001 0.00000 -0.00013 -0.00013 2.07790 R34 2.07356 -0.00005 0.00000 0.00023 0.00023 2.07378 R35 2.07354 0.00004 0.00000 0.00052 0.00052 2.07406 R36 2.07485 -0.00012 0.00000 -0.00124 -0.00124 2.07361 R37 2.07818 -0.00001 0.00000 -0.00022 -0.00022 2.07796 A1 1.98477 -0.00003 0.00000 -0.00131 -0.00131 1.98345 A2 1.92681 -0.00001 0.00000 -0.00113 -0.00113 1.92567 A3 1.90350 0.00002 0.00000 0.00059 0.00059 1.90409 A4 1.88222 0.00009 0.00000 0.00510 0.00510 1.88732 A5 1.90526 -0.00003 0.00000 -0.00110 -0.00110 1.90416 A6 1.85687 -0.00004 0.00000 -0.00222 -0.00222 1.85465 A7 1.97723 0.00001 0.00000 0.00104 0.00104 1.97827 A8 1.90553 0.00000 0.00000 -0.00026 -0.00026 1.90527 A9 1.91035 -0.00001 0.00000 -0.00058 -0.00058 1.90977 A10 1.90730 0.00000 0.00000 0.00028 0.00028 1.90758 A11 1.90975 -0.00001 0.00000 -0.00061 -0.00061 1.90913 A12 1.84931 0.00001 0.00000 0.00007 0.00007 1.84938 A13 1.94808 -0.00003 0.00000 -0.00070 -0.00070 1.94739 A14 1.93934 -0.00002 0.00000 0.00034 0.00034 1.93968 A15 1.93885 -0.00000 0.00000 -0.00030 -0.00030 1.93855 A16 1.87899 0.00002 0.00000 0.00038 0.00038 1.87937 A17 1.88027 0.00002 0.00000 -0.00010 -0.00010 1.88017 A18 1.87516 0.00001 0.00000 0.00043 0.00043 1.87558 A19 1.92156 0.00005 0.00000 -0.00221 -0.00221 1.91936 A20 1.89478 0.00005 0.00000 0.00230 0.00230 1.89708 A21 1.95407 -0.00004 0.00000 0.00136 0.00136 1.95543 A22 1.85867 -0.00004 0.00000 -0.00175 -0.00175 1.85692 A23 1.91271 -0.00003 0.00000 0.00118 0.00118 1.91389 A24 1.91956 0.00001 0.00000 -0.00105 -0.00105 1.91850 A25 2.06919 0.00000 0.00000 -0.00036 -0.00035 2.06884 A26 1.93585 0.00014 0.00000 0.00235 0.00235 1.93819 A27 1.85511 -0.00019 0.00000 0.00074 0.00074 1.85585 A28 1.93307 -0.00014 0.00000 -0.00172 -0.00172 1.93135 A29 1.87570 0.00015 0.00000 -0.00139 -0.00139 1.87431 A30 1.76689 0.00004 0.00000 0.00046 0.00046 1.76735 A31 1.99978 -0.00001 0.00000 -0.00046 -0.00048 1.99930 A32 2.10805 0.00011 0.00000 0.00179 0.00173 2.10977 A33 1.91898 -0.00023 0.00000 -0.00041 -0.00035 1.91863 A34 1.98302 -0.00005 0.00000 0.00215 0.00222 1.98524 A35 1.60483 -0.00005 0.00000 -0.00843 -0.00845 1.59639 A36 1.75599 0.00019 0.00000 0.00263 0.00259 1.75858 A37 1.89008 0.00007 0.00000 0.00140 0.00147 1.89154 A38 1.94835 -0.00005 0.00000 -0.00073 -0.00077 1.94759 A39 1.95608 -0.00005 0.00000 -0.00109 -0.00116 1.95492 A40 1.88797 -0.00000 0.00000 0.00086 0.00085 1.88883 A41 1.88122 -0.00001 0.00000 -0.00025 -0.00026 1.88096 A42 1.89777 0.00004 0.00000 -0.00009 -0.00005 1.89773 A43 1.24327 0.00004 0.00000 0.01836 0.01832 1.26159 A44 2.08544 -0.00096 0.00000 -0.01196 -0.01196 2.07348 A45 1.96129 -0.00031 0.00000 -0.00432 -0.00431 1.95698 A46 1.89113 0.00021 0.00000 0.00512 0.00512 1.89625 A47 1.93818 0.00012 0.00000 0.00346 0.00346 1.94164 A48 1.88701 0.00005 0.00000 -0.00102 -0.00102 1.88600 A49 1.89434 0.00010 0.00000 0.00026 0.00025 1.89460 A50 1.88998 -0.00017 0.00000 -0.00365 -0.00366 1.88632 A51 1.96882 0.00003 0.00000 0.00217 0.00217 1.97099 A52 1.92539 -0.00010 0.00000 -0.00130 -0.00130 1.92409 A53 1.91943 0.00006 0.00000 -0.00047 -0.00047 1.91896 A54 1.88250 0.00006 0.00000 0.00054 0.00054 1.88304 A55 1.88636 -0.00003 0.00000 0.00003 0.00003 1.88639 A56 1.87856 -0.00002 0.00000 -0.00107 -0.00107 1.87749 A57 1.91860 0.00006 0.00000 -0.00119 -0.00120 1.91740 A58 1.97229 -0.00004 0.00000 -0.00261 -0.00261 1.96968 A59 1.91269 0.00011 0.00000 0.00695 0.00695 1.91964 A60 1.88842 -0.00003 0.00000 -0.00013 -0.00013 1.88828 A61 1.87905 -0.00006 0.00000 -0.00110 -0.00110 1.87794 A62 1.89026 -0.00004 0.00000 -0.00197 -0.00197 1.88830 A63 1.91255 0.00008 0.00000 0.00173 0.00173 1.91428 A64 1.92456 -0.00004 0.00000 0.00019 0.00019 1.92475 A65 1.97571 -0.00002 0.00000 -0.00152 -0.00152 1.97420 A66 1.87782 0.00001 0.00000 0.00112 0.00112 1.87894 A67 1.88840 -0.00003 0.00000 -0.00146 -0.00146 1.88694 A68 1.88186 0.00000 0.00000 0.00001 0.00001 1.88187 A69 0.74226 -0.00009 0.00000 0.00460 0.00456 0.74683 A70 2.89085 0.00044 0.00000 0.02247 0.02247 2.91332 A71 2.93711 0.00016 0.00000 -0.00625 -0.00625 2.93086 D1 -3.12595 -0.00012 0.00000 -0.02367 -0.02367 3.13356 D2 -0.99621 -0.00011 0.00000 -0.02279 -0.02279 -1.01900 D3 1.02082 -0.00010 0.00000 -0.02317 -0.02317 0.99765 D4 -1.00778 -0.00003 0.00000 -0.01881 -0.01881 -1.02658 D5 1.12197 -0.00002 0.00000 -0.01793 -0.01793 1.10404 D6 3.13900 -0.00001 0.00000 -0.01831 -0.01831 3.12069 D7 1.02646 -0.00007 0.00000 -0.02179 -0.02179 1.00467 D8 -3.12698 -0.00006 0.00000 -0.02091 -0.02091 3.13530 D9 -1.10995 -0.00006 0.00000 -0.02129 -0.02129 -1.13124 D10 -1.08898 0.00000 0.00000 -0.02553 -0.02553 -1.11450 D11 0.93941 0.00001 0.00000 -0.02753 -0.02753 0.91188 D12 3.06186 0.00003 0.00000 -0.02641 -0.02641 3.03545 D13 3.05136 -0.00003 0.00000 -0.02693 -0.02693 3.02443 D14 -1.20344 -0.00002 0.00000 -0.02893 -0.02893 -1.23237 D15 0.91901 0.00000 0.00000 -0.02781 -0.02781 0.89120 D16 1.04083 -0.00002 0.00000 -0.02647 -0.02647 1.01435 D17 3.06921 -0.00001 0.00000 -0.02848 -0.02848 3.04074 D18 -1.09152 0.00001 0.00000 -0.02736 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D37 -2.97914 0.00001 0.00000 -0.00794 -0.00793 -2.98708 D38 0.83009 -0.00005 0.00000 -0.01397 -0.01399 0.81609 D39 -1.20103 -0.00019 0.00000 -0.01845 -0.01843 -1.21946 D40 -0.71266 0.00007 0.00000 -0.00656 -0.00656 -0.71922 D41 3.09657 0.00002 0.00000 -0.01260 -0.01262 3.08395 D42 1.06545 -0.00012 0.00000 -0.01707 -0.01705 1.04840 D43 1.20262 0.00013 0.00000 -0.00754 -0.00754 1.19508 D44 -1.27133 0.00008 0.00000 -0.01358 -0.01360 -1.28493 D45 2.98074 -0.00006 0.00000 -0.01805 -0.01804 2.96270 D46 -1.52774 0.00015 0.00000 -0.00373 -0.00372 -1.53146 D47 0.76843 0.00006 0.00000 -0.00209 -0.00211 0.76633 D48 2.79108 -0.00004 0.00000 -0.00810 -0.00809 2.78299 D49 1.15674 0.00000 0.00000 -0.03347 -0.03346 1.12328 D50 -3.04988 0.00001 0.00000 -0.03196 -0.03193 -3.08182 D51 -0.91613 -0.00001 0.00000 -0.03340 -0.03339 -0.94952 D52 -1.32309 -0.00007 0.00000 -0.03854 -0.03853 -1.36163 D53 0.75348 -0.00005 0.00000 -0.03702 -0.03701 0.71647 D54 2.88722 -0.00008 0.00000 -0.03847 -0.03846 2.84876 D55 -3.01388 -0.00008 0.00000 -0.03085 -0.03082 -3.04471 D56 -0.93732 -0.00007 0.00000 -0.02934 -0.02929 -0.96661 D57 1.19643 -0.00009 0.00000 -0.03078 -0.03075 1.16568 D58 1.79260 0.00007 0.00000 0.00857 0.00866 1.80125 D59 -2.44729 -0.00001 0.00000 0.00439 0.00450 -2.44279 D60 -0.44939 -0.00006 0.00000 0.00505 0.00521 -0.44418 D61 -0.79695 0.00010 0.00000 0.01316 0.01329 -0.78366 D62 -2.87504 0.00005 0.00000 0.01225 0.01233 -2.86271 D63 1.36535 0.00003 0.00000 0.01142 0.01149 1.37684 D64 0.67178 -0.00010 0.00000 -0.01468 -0.01465 0.65714 D65 0.95174 0.00019 0.00000 0.02292 0.02293 0.97467 D66 3.03564 0.00020 0.00000 0.02239 0.02238 3.05802 D67 -1.17390 0.00020 0.00000 0.02315 0.02316 -1.15074 D68 3.12125 0.00000 0.00000 -0.02268 -0.02268 3.09857 D69 -1.05545 0.00002 0.00000 -0.02144 -0.02144 -1.07689 D70 1.01405 -0.00002 0.00000 -0.02385 -0.02385 0.99020 D71 1.03496 -0.00010 0.00000 -0.02574 -0.02574 1.00922 D72 3.14144 -0.00008 0.00000 -0.02449 -0.02450 3.11695 D73 -1.07225 -0.00012 0.00000 -0.02690 -0.02690 -1.09915 D74 -1.01152 0.00001 0.00000 -0.02100 -0.02099 -1.03251 D75 1.09497 0.00003 0.00000 -0.01975 -0.01975 1.07521 D76 -3.11873 -0.00001 0.00000 -0.02216 -0.02216 -3.14088 D77 1.06430 0.00002 0.00000 -0.04903 -0.04903 1.01527 D78 -3.10731 -0.00000 0.00000 -0.05181 -0.05181 3.12407 D79 -0.99755 -0.00000 0.00000 -0.05115 -0.05116 -1.04871 D80 -3.08888 -0.00020 0.00000 -0.05181 -0.05182 -3.14070 D81 -0.97729 -0.00022 0.00000 -0.05460 -0.05460 -1.03189 D82 1.13246 -0.00022 0.00000 -0.05394 -0.05394 1.07851 D83 -1.03959 -0.00015 0.00000 -0.05403 -0.05403 -1.09362 D84 1.07200 -0.00017 0.00000 -0.05682 -0.05681 1.01518 D85 -3.10144 -0.00017 0.00000 -0.05616 -0.05616 3.12559 D86 -0.97097 -0.00015 0.00000 -0.01537 -0.01536 -0.98633 D87 1.09287 -0.00011 0.00000 -0.01282 -0.01282 1.08005 D88 -3.08053 -0.00015 0.00000 -0.01372 -0.01372 -3.09425 D89 -3.13523 0.00010 0.00000 -0.01240 -0.01240 3.13556 D90 -1.07138 0.00013 0.00000 -0.00986 -0.00986 -1.08124 D91 1.03839 0.00009 0.00000 -0.01075 -0.01075 1.02764 D92 1.10338 0.00007 0.00000 -0.00934 -0.00934 1.09403 D93 -3.11597 0.00011 0.00000 -0.00680 -0.00680 -3.12277 D94 -1.00619 0.00007 0.00000 -0.00769 -0.00769 -1.01388 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.177124 0.001800 NO RMS Displacement 0.043883 0.001200 NO Predicted change in Energy=-1.184509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214133 -0.121928 -0.231751 2 6 0 0.618165 -0.074545 1.246511 3 6 0 2.130924 -0.181904 1.466343 4 1 0 2.387451 -0.142130 2.531846 5 1 0 2.523326 -1.124453 1.064032 6 1 0 2.661589 0.636709 0.964187 7 1 0 0.251876 0.862439 1.691073 8 1 0 0.111702 -0.885650 1.790322 9 6 0 -1.300672 -0.026154 -0.459198 10 1 0 -1.803690 -0.900853 -0.016689 11 1 0 -1.682483 0.855267 0.076258 12 6 0 -1.652867 0.073206 -1.944237 13 6 0 -3.043725 0.089062 -2.322516 14 1 0 -3.222029 0.008577 -3.392406 15 6 0 -4.029614 0.977387 -1.608078 16 1 0 -3.749864 2.025513 -1.793314 17 1 0 -5.046853 0.825445 -1.975225 18 1 0 -4.018655 0.815132 -0.526769 19 1 0 -1.100272 -0.672039 -2.531306 20 1 0 0.695077 0.695211 -0.785027 21 1 0 0.586990 -1.057426 -0.677342 22 1 0 -1.141235 1.137187 -2.356577 23 8 0 -0.162042 2.141073 -2.795937 24 6 0 -0.520963 3.478092 -2.772103 25 6 0 -0.993411 3.931572 -1.364914 26 1 0 -1.240805 5.002084 -1.320424 27 1 0 -1.884725 3.366756 -1.063336 28 1 0 -0.208632 3.732306 -0.624290 29 6 0 0.715751 4.330994 -3.162494 30 1 0 1.074529 4.034341 -4.156274 31 1 0 0.501719 5.409349 -3.182601 32 1 0 1.531661 4.156886 -2.449568 33 6 0 -1.653288 3.775304 -3.793208 34 1 0 -1.335690 3.466841 -4.797495 35 1 0 -2.554555 3.203374 -3.538855 36 1 0 -1.929818 4.838804 -3.833686 37 35 0 -4.012205 -2.047419 -1.938558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533214 0.000000 3 C 2.561486 1.532414 0.000000 4 H 3.515848 2.187928 1.096669 0.000000 5 H 2.831339 2.182944 1.097375 1.771411 0.000000 6 H 2.827692 2.182011 1.097221 1.771806 1.769400 7 H 2.160476 1.099883 2.161476 2.505342 3.082273 8 H 2.163918 1.100057 2.162748 2.506334 2.529911 9 C 1.534776 2.567823 3.937997 4.749952 4.260216 10 H 2.173611 2.853741 4.265849 4.963502 4.465537 11 H 2.155674 2.743542 4.189289 4.856859 4.752243 12 C 2.540940 3.919221 5.100414 6.033727 5.284378 13 C 3.876784 5.116068 6.419180 7.288069 6.628226 14 H 4.670544 6.022752 7.231724 8.160008 7.358851 15 C 4.594797 5.554916 6.981996 7.718226 7.382339 16 H 4.771085 5.721053 7.076844 7.814878 7.578893 17 H 5.622739 6.578905 8.023692 8.747501 8.387299 18 H 4.345297 5.043426 6.540941 7.163077 7.006436 19 H 2.705223 4.193080 5.163532 6.170942 5.124606 20 H 1.097788 2.173841 2.810633 3.816662 3.173750 21 H 1.101240 2.160610 2.783102 3.791874 2.605047 22 H 2.817317 4.188797 5.202091 6.163193 5.499507 23 O 3.440600 4.675368 5.368514 6.332314 5.724877 24 C 4.466978 5.483438 6.196168 7.049592 6.720643 25 C 4.378707 5.046354 5.890515 6.573432 6.620468 26 H 5.436686 5.984738 6.782947 7.380187 7.575537 27 H 4.155436 4.841735 5.926019 6.594627 6.642858 28 H 3.897170 4.321528 5.016504 5.631349 5.822554 29 C 5.354380 6.233588 6.617786 7.431617 7.133915 30 H 5.780721 6.803036 7.106794 7.993599 7.480893 31 H 6.275767 7.050085 7.451786 8.187174 8.050550 32 H 4.996283 5.692142 5.875251 6.635390 6.420384 33 C 5.599969 6.736438 7.592275 8.466414 8.065017 34 H 6.010593 7.272480 8.035323 8.978067 8.386267 35 H 5.446118 6.611402 7.646295 8.512886 8.105648 36 H 6.494561 7.512763 8.353888 9.163433 8.909464 37 Br 4.947994 5.956276 7.267155 8.035561 7.251246 6 7 8 9 10 6 H 0.000000 7 H 2.527061 0.000000 8 H 3.082531 1.756506 0.000000 9 C 4.262033 2.797082 2.791750 0.000000 10 H 4.823374 3.201719 2.633296 1.101789 0.000000 11 H 4.439274 2.519807 3.031156 1.099725 1.762750 12 C 5.233641 4.179284 4.240288 1.529463 2.164944 13 C 6.607038 5.250523 5.274677 2.554108 2.799010 14 H 7.347885 6.216016 6.226883 3.506641 3.772825 15 C 7.176686 5.406364 5.671907 3.126364 3.318892 16 H 7.116131 5.432091 6.019054 3.462333 3.937970 17 H 8.252021 6.443574 6.611950 4.130065 4.163421 18 H 6.846930 4.812327 5.032039 2.846008 2.847957 19 H 5.299329 4.691632 4.493437 2.179670 2.621154 20 H 2.632554 2.521004 3.077640 2.146986 3.062940 21 H 3.141444 3.067176 2.518882 2.162030 2.485222 22 H 5.073403 4.289489 4.781055 2.231330 3.172937 23 O 4.937057 4.683961 5.501795 3.384332 4.435374 24 C 5.671151 5.230570 6.344937 4.270506 5.330371 25 C 5.444250 4.506592 5.863652 4.071649 5.081987 26 H 6.285271 5.332342 6.794956 5.101811 6.071346 27 H 5.677409 4.292253 5.496548 3.495417 4.394829 28 H 4.510449 3.716061 5.220965 3.917375 4.937566 29 C 5.870564 5.983575 7.218631 5.509856 6.604234 30 H 6.346793 6.702924 7.777876 5.983108 7.055243 31 H 6.681242 6.670046 8.031755 6.341155 7.426747 32 H 5.032108 5.443909 6.739445 5.429688 6.528721 33 C 7.148549 6.495520 7.484349 5.068634 6.012584 34 H 7.562067 7.169713 8.027356 5.569835 6.492448 35 H 7.353456 6.380296 7.226975 4.635339 5.460232 36 H 7.858639 7.148023 8.280497 5.954059 6.894131 37 Br 7.756933 6.310617 5.679865 3.691400 3.144158 11 12 13 14 15 11 H 0.000000 12 C 2.166771 0.000000 13 C 2.862545 1.441469 0.000000 14 H 3.888279 2.136267 1.087628 0.000000 15 C 2.891527 2.565049 1.507156 2.185088 0.000000 16 H 3.023051 2.869090 2.128034 2.627496 1.100519 17 H 3.940616 3.476487 2.162265 2.450644 1.092089 18 H 2.413079 2.855980 2.168495 3.081723 1.093470 19 H 3.077502 1.097907 2.097589 2.388846 3.486259 20 H 2.533816 2.691376 4.087779 4.755377 4.804139 21 H 3.062159 2.810750 4.147665 4.797558 5.130280 22 H 2.508209 1.250539 2.172371 2.583875 2.988064 23 O 3.494931 2.687755 3.569170 3.777146 4.209903 24 C 4.042462 3.682366 4.248762 4.440503 4.463083 25 C 3.466331 3.956954 4.459335 4.946448 4.243214 26 H 4.397942 4.985257 5.328461 5.757905 4.904935 27 H 2.765349 3.417195 3.697579 4.300037 3.256744 28 H 3.307622 4.149348 4.918836 5.532557 4.812206 29 C 5.321816 5.022277 5.730027 5.851689 6.015096 30 H 5.968413 5.293618 5.990653 5.937229 6.472291 31 H 6.010871 5.886443 6.450998 6.563434 6.531033 32 H 5.254637 5.203174 6.123520 6.379262 6.461045 33 C 4.847704 4.138143 4.205310 4.099979 4.272009 34 H 5.540221 4.445047 4.522422 4.182361 4.860760 35 H 4.398086 3.626817 3.379010 3.267063 3.295257 36 H 5.587254 5.133970 5.107296 5.019525 4.926765 37 Br 4.232337 3.172311 2.376958 2.639161 3.042856 16 17 18 19 20 16 H 0.000000 17 H 1.776355 0.000000 18 H 1.772401 1.776323 0.000000 19 H 3.852500 4.257603 3.840157 0.000000 20 H 4.748036 5.865432 4.722324 2.853444 0.000000 21 H 5.436746 6.080287 4.974044 2.536249 1.759266 22 H 2.812709 3.936555 3.425122 1.818106 2.457062 23 O 3.727073 5.125019 4.666980 2.977231 2.620864 24 C 3.673393 5.306150 4.936266 4.197281 3.629277 25 C 3.378552 5.143044 4.423435 4.750276 3.696118 26 H 3.921604 5.688505 5.086935 5.803590 4.752204 27 H 2.410507 4.157987 3.369324 4.368314 3.724243 28 H 4.101229 5.803727 4.799551 4.881597 3.172770 29 C 5.208801 6.848802 6.459329 5.359728 4.344156 30 H 5.735306 7.247435 7.033998 5.433259 4.760156 31 H 5.608602 7.297711 6.970943 6.322488 5.292339 32 H 5.733055 7.389205 6.757994 5.500207 3.931127 33 C 3.384815 4.850053 5.002719 4.655866 4.904176 34 H 4.114701 5.358630 5.698154 4.724549 5.282598 35 H 2.421370 3.782993 4.113387 4.260155 4.943133 36 H 3.923046 5.410807 5.611495 5.723088 5.775271 37 Br 4.083956 3.053717 3.191769 3.274504 5.568767 21 22 23 24 25 21 H 0.000000 22 H 3.259282 0.000000 23 O 3.908950 1.469572 0.000000 24 C 5.117275 2.457078 1.384562 0.000000 25 C 5.278307 2.968810 2.438213 1.552106 0.000000 26 H 6.361765 4.002619 3.395034 2.224432 1.099627 27 H 5.082495 2.682578 2.733467 2.189093 1.097455 28 H 4.855653 3.256564 2.692627 2.185240 1.097319 29 C 5.935287 3.781310 2.387601 1.552195 2.512383 30 H 6.186013 4.067188 2.638957 2.184248 3.475432 31 H 6.935617 4.651127 3.357338 2.223543 2.779069 32 H 5.587687 4.033807 2.655580 2.185876 2.757395 33 C 6.171122 3.047256 2.426742 1.553432 2.521204 34 H 6.414153 3.379819 2.672329 2.183144 3.480767 35 H 6.017639 2.768462 2.721126 2.190633 2.773709 36 H 7.145793 4.062719 3.388172 2.227862 2.791910 37 Br 4.870662 4.308008 5.753462 6.588994 6.722389 26 27 28 29 30 26 H 0.000000 27 H 1.776239 0.000000 28 H 1.778292 1.770784 0.000000 29 C 2.769783 3.478318 2.766837 0.000000 30 H 3.786732 4.332334 3.769965 1.097417 0.000000 31 H 2.582626 3.789273 3.140386 1.099575 1.779550 32 H 3.110610 3.770629 2.557445 1.097399 1.771110 33 C 2.791020 2.769960 3.482947 2.513750 2.764037 34 H 3.802104 3.775633 4.330862 2.761956 2.557807 35 H 3.143681 2.569739 3.778599 3.479666 3.773852 36 H 2.611108 3.137483 3.806184 2.776221 3.126871 37 Br 7.599885 5.882642 7.042705 8.033415 8.232918 31 32 33 34 35 31 H 0.000000 32 H 1.779546 0.000000 33 C 2.772544 3.477768 0.000000 34 H 3.123667 3.769698 1.097547 0.000000 35 H 3.786033 4.335077 1.097306 1.771784 0.000000 36 H 2.581047 3.789806 1.099609 1.778820 1.775345 37 Br 8.804917 8.336006 6.550445 6.763455 5.679483 36 37 36 H 0.000000 37 Br 7.439618 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532745 2.327848 -0.325422 2 6 0 -0.771986 3.560967 0.553739 3 6 0 -1.631042 4.633223 -0.124924 4 1 0 -1.786063 5.499545 0.529399 5 1 0 -1.158780 4.992926 -1.047862 6 1 0 -2.618155 4.236331 -0.393212 7 1 0 -1.254855 3.247936 1.491071 8 1 0 0.195536 3.997318 0.842917 9 6 0 0.336337 1.254204 0.343549 10 1 0 1.347613 1.650333 0.528871 11 1 0 -0.090431 1.019164 1.329460 12 6 0 0.428713 -0.017607 -0.500975 13 6 0 1.276829 -1.088950 -0.041896 14 1 0 1.414214 -1.895379 -0.758647 15 6 0 1.230328 -1.552348 1.391499 16 1 0 0.233408 -1.975420 1.587206 17 1 0 1.974605 -2.327089 1.587678 18 1 0 1.387145 -0.728901 2.093652 19 1 0 0.640562 0.221099 -1.551470 20 1 0 -1.489259 1.867595 -0.605396 21 1 0 -0.055192 2.643315 -1.266249 22 1 0 -0.734066 -0.470426 -0.583122 23 8 0 -2.144738 -0.645659 -0.955869 24 6 0 -2.957825 -1.419194 -0.144977 25 6 0 -2.964712 -0.918343 1.324081 26 1 0 -3.639958 -1.497059 1.970851 27 1 0 -1.955340 -0.978813 1.750601 28 1 0 -3.276990 0.133000 1.359716 29 6 0 -4.411173 -1.346088 -0.685110 30 1 0 -4.440439 -1.695571 -1.724980 31 1 0 -5.115714 -1.953544 -0.098864 32 1 0 -4.763523 -0.306849 -0.674314 33 6 0 -2.513141 -2.907564 -0.157658 34 1 0 -2.507726 -3.282936 -1.189005 35 1 0 -1.493629 -3.003280 0.236694 36 1 0 -3.167588 -3.558703 0.439717 37 35 0 3.559286 -0.452177 -0.228548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5046488 0.2636267 0.1878211 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.6841036193 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999985 0.002847 0.000944 -0.004631 Ang= 0.63 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= 20813868. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2618. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1830 935. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2618. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2621 2619. Error on total polarization charges = 0.01033 SCF Done: E(RB3LYP) = -3080.64340893 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0068 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 0.000109238 -0.000206206 0.000038250 2 6 -0.000088012 -0.000045925 0.000008397 3 6 0.000053177 -0.000052749 -0.000011234 4 1 0.000028348 -0.000005160 -0.000017062 5 1 0.000011977 -0.000007692 0.000004226 6 1 0.000004463 -0.000029093 -0.000025480 7 1 0.000022313 -0.000004578 -0.000000067 8 1 -0.000013890 0.000004726 -0.000008486 9 6 0.000042722 0.000086798 0.000167600 10 1 -0.000024698 -0.000006508 0.000027114 11 1 0.000091038 -0.000055565 -0.000055665 12 6 0.000119580 -0.000018148 0.000007178 13 6 -0.000127380 -0.000071642 -0.000417571 14 1 0.000040257 0.000153985 0.000070632 15 6 0.000020097 -0.000117979 0.000318800 16 1 -0.000055322 -0.000061208 0.000026874 17 1 -0.000028163 0.000001034 0.000067448 18 1 -0.000068047 0.000093846 -0.000294369 19 1 0.000124774 0.000067973 -0.000049564 20 1 -0.000192561 0.000263997 -0.000079362 21 1 0.000030433 -0.000028481 -0.000018722 22 1 -0.000086559 -0.000022897 -0.000474300 23 8 0.000215865 -0.000146895 0.000149864 24 6 -0.000006098 0.000349037 0.000023244 25 6 -0.000278936 0.000051037 0.000081035 26 1 -0.000075893 -0.000038968 -0.000021883 27 1 -0.000000018 0.000093430 0.000089875 28 1 0.000141833 0.000131793 -0.000015797 29 6 0.000086421 -0.000179961 -0.000022880 30 1 -0.000131281 -0.000034003 0.000019056 31 1 0.000015998 -0.000005611 0.000039828 32 1 0.000009066 -0.000174072 0.000211315 33 6 0.000243002 0.000078926 -0.000100936 34 1 -0.000023483 -0.000056883 0.000092897 35 1 -0.000132381 -0.000038512 -0.000042107 36 1 -0.000006824 0.000032731 0.000027521 37 35 -0.000071057 -0.000000579 0.000184331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474300 RMS 0.000120693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001819239 RMS 0.000191779 Search for a saddle point. Step number 39 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 17 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 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 --- -0.03122 -0.00107 0.00117 0.00219 0.00264 Eigenvalues --- 0.00307 0.00517 0.00648 0.00781 0.00793 Eigenvalues --- 0.01103 0.01968 0.02137 0.02777 0.03066 Eigenvalues --- 0.03319 0.03435 0.03711 0.03906 0.03976 Eigenvalues --- 0.04012 0.04058 0.04184 0.04416 0.04551 Eigenvalues --- 0.04579 0.04590 0.04626 0.04717 0.04723 Eigenvalues --- 0.04817 0.04843 0.04876 0.05324 0.06032 Eigenvalues --- 0.06361 0.06479 0.06638 0.06867 0.07155 Eigenvalues --- 0.07435 0.07585 0.07779 0.08489 0.09799 Eigenvalues --- 0.09984 0.11115 0.11505 0.11753 0.11972 Eigenvalues --- 0.12247 0.12384 0.12494 0.12636 0.12865 Eigenvalues --- 0.13327 0.13561 0.13664 0.14158 0.14412 Eigenvalues --- 0.14590 0.15749 0.16123 0.16303 0.17366 Eigenvalues --- 0.17811 0.18019 0.18476 0.20267 0.21739 Eigenvalues --- 0.22799 0.24325 0.24452 0.25702 0.27862 Eigenvalues --- 0.28463 0.29557 0.31374 0.31946 0.32293 Eigenvalues --- 0.32448 0.32665 0.32717 0.32747 0.32936 Eigenvalues --- 0.33023 0.33106 0.33160 0.33270 0.33328 Eigenvalues --- 0.33397 0.33470 0.33512 0.33600 0.33731 Eigenvalues --- 0.33838 0.33933 0.34052 0.34197 0.34290 Eigenvalues --- 0.34481 0.38698 0.44778 0.76755 1.64446 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.69897 -0.40260 -0.39649 0.12932 0.11662 D61 R14 A44 D44 D47 1 0.10493 0.10310 0.10188 0.09499 -0.08715 RFO step: Lambda0=1.605240761D-08 Lambda=-1.07121655D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13836587 RMS(Int)= 0.00735159 Iteration 2 RMS(Cart)= 0.01104936 RMS(Int)= 0.00035983 Iteration 3 RMS(Cart)= 0.00013337 RMS(Int)= 0.00035848 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00035848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89735 0.00002 0.00000 -0.00084 -0.00085 2.89651 R2 2.90031 -0.00003 0.00000 0.00142 0.00142 2.90173 R3 2.07452 0.00015 0.00000 0.00051 0.00051 2.07503 R4 2.08104 0.00004 0.00000 -0.00008 -0.00008 2.08096 R5 2.89584 0.00009 0.00000 0.00094 0.00094 2.89679 R6 2.07848 -0.00000 0.00000 0.00003 0.00003 2.07851 R7 2.07881 -0.00001 0.00000 -0.00013 -0.00013 2.07868 R8 2.07240 -0.00000 0.00000 -0.00010 -0.00010 2.07231 R9 2.07374 -0.00000 0.00000 0.00037 0.00037 2.07411 R10 2.07345 0.00000 0.00000 -0.00019 -0.00019 2.07326 R11 2.08208 0.00003 0.00000 0.00065 0.00065 2.08273 R12 2.07818 -0.00010 0.00000 -0.00104 -0.00104 2.07714 R13 2.89027 0.00014 0.00000 0.00283 0.00282 2.89309 R14 2.72398 0.00028 0.00000 0.00117 0.00117 2.72516 R15 2.07474 0.00004 0.00000 -0.00019 -0.00019 2.07456 R16 2.36318 -0.00004 0.00000 -0.01309 -0.01309 2.35009 R17 2.05532 -0.00009 0.00000 -0.00102 -0.00102 2.05430 R18 2.84811 0.00013 0.00000 -0.00052 -0.00114 2.84697 R19 4.49180 0.00011 0.00000 -0.00486 -0.00448 4.48732 R20 2.07968 -0.00008 0.00000 -0.00036 -0.00036 2.07932 R21 2.06375 0.00000 0.00000 0.00129 0.00129 2.06504 R22 2.06636 -0.00026 0.00000 -0.00228 -0.00164 2.06472 R23 6.03157 -0.00007 0.00000 -0.10851 -0.10872 5.92285 R24 2.77709 -0.00012 0.00000 0.00565 0.00564 2.78273 R25 2.61644 0.00019 0.00000 0.00050 0.00050 2.61694 R26 2.93305 0.00022 0.00000 0.00032 0.00032 2.93337 R27 2.93322 -0.00031 0.00000 -0.00354 -0.00354 2.92968 R28 2.93556 -0.00002 0.00000 0.00138 0.00138 2.93694 R29 2.07799 -0.00002 0.00000 0.00023 0.00023 2.07822 R30 2.07389 -0.00002 0.00000 -0.00129 -0.00129 2.07260 R31 2.07363 0.00006 0.00000 -0.00133 -0.00133 2.07230 R32 2.07382 -0.00004 0.00000 -0.00087 -0.00087 2.07295 R33 2.07790 -0.00001 0.00000 0.00007 0.00007 2.07797 R34 2.07378 0.00016 0.00000 0.00242 0.00242 2.07621 R35 2.07406 -0.00007 0.00000 0.00045 0.00045 2.07452 R36 2.07361 0.00012 0.00000 0.00026 0.00026 2.07387 R37 2.07796 0.00002 0.00000 0.00004 0.00004 2.07800 A1 1.98345 0.00022 0.00000 0.01320 0.01326 1.99672 A2 1.92567 0.00004 0.00000 -0.00586 -0.00586 1.91981 A3 1.90409 -0.00009 0.00000 -0.00446 -0.00448 1.89961 A4 1.88732 -0.00027 0.00000 -0.00507 -0.00507 1.88225 A5 1.90416 -0.00000 0.00000 -0.00415 -0.00416 1.90000 A6 1.85465 0.00009 0.00000 0.00596 0.00595 1.86060 A7 1.97827 -0.00008 0.00000 -0.00709 -0.00712 1.97115 A8 1.90527 0.00002 0.00000 0.00188 0.00189 1.90716 A9 1.90977 0.00004 0.00000 0.00309 0.00309 1.91286 A10 1.90758 0.00002 0.00000 0.00114 0.00115 1.90873 A11 1.90913 0.00002 0.00000 -0.00023 -0.00022 1.90891 A12 1.84938 -0.00001 0.00000 0.00181 0.00180 1.85117 A13 1.94739 0.00005 0.00000 0.00181 0.00181 1.94920 A14 1.93968 0.00002 0.00000 -0.00090 -0.00090 1.93878 A15 1.93855 -0.00001 0.00000 -0.00068 -0.00068 1.93787 A16 1.87937 -0.00003 0.00000 -0.00054 -0.00054 1.87883 A17 1.88017 -0.00002 0.00000 0.00090 0.00090 1.88107 A18 1.87558 -0.00002 0.00000 -0.00062 -0.00062 1.87496 A19 1.91936 0.00017 0.00000 -0.00056 -0.00054 1.91882 A20 1.89708 0.00002 0.00000 0.00619 0.00622 1.90330 A21 1.95543 -0.00037 0.00000 -0.01436 -0.01443 1.94100 A22 1.85692 -0.00005 0.00000 0.00117 0.00114 1.85806 A23 1.91389 0.00011 0.00000 0.00600 0.00599 1.91988 A24 1.91850 0.00014 0.00000 0.00238 0.00241 1.92091 A25 2.06884 0.00005 0.00000 0.00183 0.00216 2.07100 A26 1.93819 0.00001 0.00000 0.00284 0.00327 1.94146 A27 1.85585 -0.00046 0.00000 -0.03827 -0.03817 1.81768 A28 1.93135 -0.00001 0.00000 0.00303 0.00230 1.93365 A29 1.87431 0.00048 0.00000 0.02122 0.02100 1.89531 A30 1.76735 -0.00007 0.00000 0.00937 0.00916 1.77651 A31 1.99930 0.00002 0.00000 0.00462 0.00444 2.00374 A32 2.10977 -0.00000 0.00000 -0.00772 -0.00841 2.10136 A33 1.91863 -0.00002 0.00000 -0.01353 -0.01255 1.90608 A34 1.98524 0.00000 0.00000 0.00353 0.00446 1.98970 A35 1.59639 0.00012 0.00000 -0.00443 -0.00461 1.59178 A36 1.75858 -0.00010 0.00000 0.01845 0.01770 1.77627 A37 1.89154 -0.00001 0.00000 0.00139 0.00228 1.89382 A38 1.94759 0.00004 0.00000 0.00338 0.00310 1.95068 A39 1.95492 0.00011 0.00000 -0.00489 -0.00622 1.94870 A40 1.88883 -0.00001 0.00000 0.00303 0.00289 1.89172 A41 1.88096 -0.00007 0.00000 -0.00294 -0.00289 1.87807 A42 1.89773 -0.00007 0.00000 0.00009 0.00091 1.89863 A43 1.26159 0.00002 0.00000 0.06674 0.06605 1.32764 A44 2.07348 0.00095 0.00000 -0.02376 -0.02376 2.04972 A45 1.95698 0.00037 0.00000 0.00233 0.00228 1.95926 A46 1.89625 -0.00038 0.00000 -0.00956 -0.00958 1.88667 A47 1.94164 -0.00004 0.00000 0.00751 0.00752 1.94916 A48 1.88600 -0.00005 0.00000 -0.00566 -0.00567 1.88033 A49 1.89460 -0.00015 0.00000 -0.00090 -0.00090 1.89370 A50 1.88632 0.00025 0.00000 0.00610 0.00611 1.89243 A51 1.97099 -0.00007 0.00000 -0.00282 -0.00282 1.96817 A52 1.92409 0.00021 0.00000 0.00656 0.00656 1.93065 A53 1.91896 -0.00008 0.00000 -0.00112 -0.00113 1.91782 A54 1.88304 -0.00009 0.00000 -0.00084 -0.00083 1.88221 A55 1.88639 0.00001 0.00000 -0.00320 -0.00321 1.88317 A56 1.87749 0.00002 0.00000 0.00145 0.00144 1.87894 A57 1.91740 -0.00014 0.00000 -0.00822 -0.00823 1.90917 A58 1.96968 0.00009 0.00000 0.00397 0.00398 1.97366 A59 1.91964 -0.00028 0.00000 -0.00445 -0.00446 1.91518 A60 1.88828 0.00006 0.00000 0.00203 0.00204 1.89032 A61 1.87794 0.00018 0.00000 0.00518 0.00515 1.88310 A62 1.88830 0.00011 0.00000 0.00185 0.00185 1.89015 A63 1.91428 -0.00006 0.00000 0.00310 0.00309 1.91737 A64 1.92475 0.00012 0.00000 0.00683 0.00682 1.93157 A65 1.97420 -0.00001 0.00000 -0.00504 -0.00503 1.96916 A66 1.87894 -0.00006 0.00000 -0.00232 -0.00234 1.87660 A67 1.88694 0.00005 0.00000 0.00033 0.00033 1.88727 A68 1.88187 -0.00004 0.00000 -0.00301 -0.00300 1.87886 A69 0.74683 0.00002 0.00000 0.01420 0.01369 0.76052 A70 2.91332 -0.00182 0.00000 -0.10126 -0.10104 2.81228 A71 2.93086 0.00002 0.00000 0.07116 0.07081 3.00167 D1 3.13356 0.00008 0.00000 0.07394 0.07394 -3.07568 D2 -1.01900 0.00006 0.00000 0.07195 0.07194 -0.94705 D3 0.99765 0.00007 0.00000 0.07687 0.07687 1.07453 D4 -1.02658 -0.00009 0.00000 0.07231 0.07230 -0.95428 D5 1.10404 -0.00011 0.00000 0.07031 0.07031 1.17435 D6 3.12069 -0.00009 0.00000 0.07523 0.07524 -3.08726 D7 1.00467 -0.00001 0.00000 0.07356 0.07355 1.07822 D8 3.13530 -0.00003 0.00000 0.07156 0.07156 -3.07633 D9 -1.13124 -0.00001 0.00000 0.07648 0.07649 -1.05475 D10 -1.11450 -0.00001 0.00000 -0.01496 -0.01496 -1.12946 D11 0.91188 0.00004 0.00000 -0.01033 -0.01032 0.90156 D12 3.03545 -0.00002 0.00000 -0.01240 -0.01241 3.02304 D13 3.02443 -0.00001 0.00000 -0.01261 -0.01260 3.01183 D14 -1.23237 0.00004 0.00000 -0.00798 -0.00797 -1.24034 D15 0.89120 -0.00002 0.00000 -0.01005 -0.01006 0.88114 D16 1.01435 0.00003 0.00000 -0.01475 -0.01474 0.99961 D17 3.04074 0.00007 0.00000 -0.01012 -0.01011 3.03063 D18 -1.11888 0.00002 0.00000 -0.01219 -0.01220 -1.13108 D19 3.13877 -0.00002 0.00000 0.05849 0.05849 -3.08592 D20 -1.04653 -0.00001 0.00000 0.05841 0.05841 -0.98812 D21 1.04064 -0.00003 0.00000 0.05659 0.05659 1.09723 D22 1.00943 -0.00000 0.00000 0.06008 0.06008 1.06951 D23 3.10732 0.00001 0.00000 0.06000 0.06000 -3.11586 D24 -1.08870 -0.00001 0.00000 0.05818 0.05818 -1.03052 D25 -1.00815 -0.00001 0.00000 0.05741 0.05741 -0.95074 D26 1.08974 -0.00000 0.00000 0.05733 0.05733 1.14707 D27 -3.10628 -0.00002 0.00000 0.05550 0.05551 -3.05077 D28 3.07762 0.00001 0.00000 -0.14923 -0.14938 2.92823 D29 0.81289 -0.00002 0.00000 -0.15839 -0.15828 0.65460 D30 -1.09510 0.00030 0.00000 -0.15099 -0.15099 -1.24609 D31 0.94127 -0.00004 0.00000 -0.14299 -0.14311 0.79816 D32 -1.32346 -0.00007 0.00000 -0.15215 -0.15201 -1.47546 D33 3.05174 0.00025 0.00000 -0.14475 -0.14472 2.90702 D34 -1.09433 -0.00012 0.00000 -0.14930 -0.14945 -1.24378 D35 2.92413 -0.00015 0.00000 -0.15846 -0.15834 2.76578 D36 1.01614 0.00017 0.00000 -0.15106 -0.15106 0.86508 D37 -2.98708 -0.00009 0.00000 -0.07489 -0.07488 -3.06195 D38 0.81609 -0.00011 0.00000 -0.07716 -0.07757 0.73852 D39 -1.21946 0.00005 0.00000 -0.08532 -0.08510 -1.30456 D40 -0.71922 -0.00005 0.00000 -0.06585 -0.06558 -0.78480 D41 3.08395 -0.00008 0.00000 -0.06811 -0.06827 3.01568 D42 1.04840 0.00009 0.00000 -0.07628 -0.07580 0.97260 D43 1.19508 0.00010 0.00000 -0.04263 -0.04269 1.15239 D44 -1.28493 0.00008 0.00000 -0.04489 -0.04538 -1.33032 D45 2.96270 0.00024 0.00000 -0.05306 -0.05292 2.90979 D46 -1.53146 -0.00027 0.00000 0.04644 0.04615 -1.48531 D47 0.76633 -0.00030 0.00000 0.00802 0.00683 0.77315 D48 2.78299 0.00002 0.00000 0.05053 0.05200 2.83499 D49 1.12328 0.00006 0.00000 -0.11334 -0.11326 1.01002 D50 -3.08182 0.00007 0.00000 -0.10670 -0.10636 3.09501 D51 -0.94952 0.00009 0.00000 -0.10766 -0.10743 -1.05695 D52 -1.36163 0.00003 0.00000 -0.11601 -0.11597 -1.47760 D53 0.71647 0.00004 0.00000 -0.10937 -0.10907 0.60740 D54 2.84876 0.00005 0.00000 -0.11033 -0.11014 2.73862 D55 -3.04471 -0.00005 0.00000 -0.12047 -0.12021 3.11827 D56 -0.96661 -0.00004 0.00000 -0.11383 -0.11331 -1.07992 D57 1.16568 -0.00003 0.00000 -0.11479 -0.11438 1.05130 D58 1.80125 0.00001 0.00000 0.01671 0.01797 1.81923 D59 -2.44279 0.00008 0.00000 0.01699 0.01829 -2.42450 D60 -0.44418 0.00009 0.00000 0.02175 0.02388 -0.42030 D61 -0.78366 -0.00004 0.00000 0.05695 0.05837 -0.72529 D62 -2.86271 -0.00005 0.00000 0.06002 0.06107 -2.80164 D63 1.37684 0.00003 0.00000 0.05799 0.05875 1.43559 D64 0.65714 -0.00001 0.00000 -0.05370 -0.05368 0.60345 D65 0.97467 -0.00021 0.00000 -0.00178 -0.00177 0.97290 D66 3.05802 -0.00030 0.00000 -0.01365 -0.01364 3.04438 D67 -1.15074 -0.00025 0.00000 -0.00767 -0.00770 -1.15844 D68 3.09857 -0.00010 0.00000 0.01607 0.01606 3.11464 D69 -1.07689 -0.00012 0.00000 0.01775 0.01774 -1.05915 D70 0.99020 -0.00001 0.00000 0.02286 0.02285 1.01305 D71 1.00922 0.00019 0.00000 0.03020 0.03021 1.03943 D72 3.11695 0.00017 0.00000 0.03188 0.03189 -3.13435 D73 -1.09915 0.00027 0.00000 0.03699 0.03700 -1.06215 D74 -1.03251 -0.00000 0.00000 0.02653 0.02653 -1.00598 D75 1.07521 -0.00002 0.00000 0.02821 0.02821 1.10342 D76 -3.14088 0.00008 0.00000 0.03332 0.03332 -3.10756 D77 1.01527 -0.00011 0.00000 -0.07905 -0.07907 0.93620 D78 3.12407 -0.00007 0.00000 -0.07960 -0.07963 3.04444 D79 -1.04871 -0.00007 0.00000 -0.07770 -0.07774 -1.12645 D80 -3.14070 0.00008 0.00000 -0.08530 -0.08527 3.05722 D81 -1.03189 0.00011 0.00000 -0.08585 -0.08582 -1.11772 D82 1.07851 0.00012 0.00000 -0.08395 -0.08393 0.99458 D83 -1.09362 0.00001 0.00000 -0.08613 -0.08611 -1.17973 D84 1.01518 0.00005 0.00000 -0.08667 -0.08667 0.92851 D85 3.12559 0.00005 0.00000 -0.08478 -0.08478 3.04081 D86 -0.98633 0.00025 0.00000 0.01632 0.01630 -0.97003 D87 1.08005 0.00022 0.00000 0.01951 0.01950 1.09956 D88 -3.09425 0.00024 0.00000 0.01708 0.01707 -3.07718 D89 3.13556 -0.00009 0.00000 0.00901 0.00900 -3.13862 D90 -1.08124 -0.00012 0.00000 0.01220 0.01221 -1.06903 D91 1.02764 -0.00010 0.00000 0.00977 0.00977 1.03741 D92 1.09403 -0.00008 0.00000 0.01288 0.01288 1.10692 D93 -3.12277 -0.00012 0.00000 0.01607 0.01609 -3.10668 D94 -1.01388 -0.00009 0.00000 0.01364 0.01365 -1.00023 Item Value Threshold Converged? Maximum Force 0.001819 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.545679 0.001800 NO RMS Displacement 0.136694 0.001200 NO Predicted change in Energy=-3.908761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180563 -0.149901 -0.259615 2 6 0 0.663809 0.038300 1.182752 3 6 0 2.176903 -0.153936 1.335778 4 1 0 2.492069 -0.070334 2.382799 5 1 0 2.488158 -1.141744 0.972429 6 1 0 2.729671 0.597668 0.758535 7 1 0 0.387114 1.044625 1.529926 8 1 0 0.137781 -0.666839 1.843091 9 6 0 -1.315780 0.124454 -0.468261 10 1 0 -1.914625 -0.612093 0.091722 11 1 0 -1.561850 1.109926 -0.048161 12 6 0 -1.685378 0.079493 -1.953254 13 6 0 -3.080176 0.048056 -2.318187 14 1 0 -3.270701 -0.061553 -3.382821 15 6 0 -4.074790 0.926510 -1.604911 16 1 0 -3.757442 1.974304 -1.715087 17 1 0 -5.078946 0.824612 -2.023763 18 1 0 -4.115246 0.704125 -0.535944 19 1 0 -1.127416 -0.706760 -2.478296 20 1 0 0.741125 0.512117 -0.932841 21 1 0 0.401045 -1.181117 -0.576818 22 1 0 -1.175295 1.111030 -2.424768 23 8 0 -0.148882 2.109330 -2.768712 24 6 0 -0.517350 3.443609 -2.727787 25 6 0 -1.092750 3.852524 -1.345304 26 1 0 -1.363050 4.917343 -1.294889 27 1 0 -1.990030 3.266622 -1.111811 28 1 0 -0.352990 3.655071 -0.560237 29 6 0 0.748541 4.300921 -2.984745 30 1 0 1.226975 3.973814 -3.916099 31 1 0 0.531873 5.375853 -3.066760 32 1 0 1.467426 4.155377 -2.166746 33 6 0 -1.570052 3.782251 -3.819827 34 1 0 -1.186245 3.498612 -4.808452 35 1 0 -2.497359 3.219941 -3.651625 36 1 0 -1.828268 4.850799 -3.846624 37 35 0 -3.951629 -2.118605 -1.888295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532765 0.000000 3 C 2.555517 1.532913 0.000000 4 H 3.511657 2.189623 1.096618 0.000000 5 H 2.797620 2.182885 1.097574 1.771180 0.000000 6 H 2.844897 2.181889 1.097119 1.772263 1.769078 7 H 2.161484 1.099900 2.162773 2.530091 3.083083 8 H 2.165739 1.099988 2.162973 2.487926 2.551051 9 C 1.535529 2.579155 3.940925 4.760903 4.260140 10 H 2.174137 2.874314 4.300951 4.996147 4.521136 11 H 2.160528 2.759907 4.182213 4.872046 4.744912 12 C 2.530371 3.918535 5.078330 6.022862 5.241130 13 C 3.861260 5.125826 6.405399 7.291309 6.576482 14 H 4.655475 6.027835 7.207642 8.151807 7.300649 15 C 4.590917 5.569049 6.992759 7.747204 7.347968 16 H 4.705160 5.629658 7.003830 7.747877 7.479306 17 H 5.632436 6.624143 8.055521 8.805622 8.372860 18 H 4.388587 5.122168 6.620479 7.264672 7.020496 19 H 2.635043 4.143293 5.076544 6.093928 5.016880 20 H 1.098058 2.169381 2.766174 3.794539 3.068784 21 H 1.101198 2.156875 2.804781 3.790192 2.599569 22 H 2.848892 4.188944 5.194138 6.160996 5.480586 23 O 3.392378 4.534722 5.232446 6.185760 5.614232 24 C 4.415005 5.318230 6.059198 6.893655 6.614388 25 C 4.338139 4.901517 5.824994 6.491417 6.567915 26 H 5.397360 5.835402 6.720829 7.298236 7.528949 27 H 4.136465 4.767593 5.920662 6.590659 6.620568 28 H 3.853941 4.141609 4.950127 5.534841 5.781922 29 C 5.249643 5.961975 6.368115 7.138508 6.950403 30 H 5.609802 6.465578 6.747065 7.591555 7.187296 31 H 6.207853 6.823872 7.257205 7.949907 7.913354 32 H 4.881453 5.367984 5.598322 6.293241 6.241458 33 C 5.585838 6.635744 7.490895 8.355586 7.980007 34 H 5.989301 7.161772 7.899584 8.830711 8.273616 35 H 5.480223 6.594470 7.622727 8.493208 8.078463 36 H 6.473719 7.393593 8.242940 9.038173 8.818468 37 Br 4.858335 5.948600 7.198158 7.997431 7.113990 6 7 8 9 10 6 H 0.000000 7 H 2.506469 0.000000 8 H 3.081093 1.757654 0.000000 9 C 4.253779 2.781963 2.842768 0.000000 10 H 4.845374 3.179803 2.698640 1.102133 0.000000 11 H 4.396626 2.508602 3.102011 1.099177 1.763340 12 C 5.207204 4.166443 4.277050 1.530957 2.170892 13 C 6.597167 5.274772 5.308724 2.557568 2.757166 14 H 7.320510 6.224012 6.268514 3.514395 3.770210 15 C 7.210736 5.454333 5.672145 3.089887 3.148361 16 H 7.077893 5.345256 5.899917 3.307300 3.653763 17 H 8.292599 6.523414 6.662674 4.131734 4.068455 18 H 6.967058 4.965381 5.062369 2.859652 2.639910 19 H 5.201513 4.628930 4.502965 2.183263 2.689544 20 H 2.611971 2.544428 3.075672 2.144056 3.060487 21 H 3.220209 3.064717 2.487920 2.159580 2.476501 22 H 5.064160 4.252662 4.806204 2.195674 3.138228 23 O 4.797152 4.460850 5.390549 3.254759 4.325051 24 C 5.549501 4.970040 6.182062 4.093865 5.133295 25 C 5.443448 4.282668 5.666101 3.836333 4.761651 26 H 6.294959 5.102999 6.578943 4.863880 5.727266 27 H 5.735598 4.191284 5.360143 3.277497 4.061848 28 H 4.537584 3.425049 4.969481 3.660694 4.590472 29 C 5.625932 5.578203 6.954111 5.294997 6.379248 30 H 5.958914 6.240569 7.475979 5.759406 6.852942 31 H 6.503403 6.317437 7.795901 6.143551 7.198393 32 H 4.775754 4.950680 6.410968 5.184537 6.266395 33 C 7.042059 6.320202 7.401333 4.967608 5.893149 34 H 7.398731 6.976571 7.959086 5.498998 6.437401 35 H 7.324458 6.316697 7.227927 4.594777 5.388572 36 H 7.750576 6.949976 8.165937 5.832179 6.735073 37 Br 7.682684 6.365136 5.723123 3.741058 3.215500 11 12 13 14 15 11 H 0.000000 12 C 2.169431 0.000000 13 C 2.930171 1.442090 0.000000 14 H 3.925875 2.139346 1.087087 0.000000 15 C 2.961753 2.558919 1.506553 2.187188 0.000000 16 H 2.889017 2.817885 2.129049 2.676371 1.100327 17 H 4.044054 3.475123 2.164442 2.429419 1.092771 18 H 2.631053 2.881526 2.162912 3.066631 1.092604 19 H 3.065067 1.097809 2.099679 2.414152 3.481003 20 H 2.538450 2.667644 4.091072 4.735636 4.880208 21 H 3.062893 2.799442 4.081927 4.754870 5.052936 22 H 2.407838 1.243614 2.183997 2.585255 3.018821 23 O 3.224389 2.673206 3.611690 3.851703 4.262188 24 C 3.703707 3.644374 4.273831 4.505128 4.500224 25 C 3.069931 3.867372 4.401174 4.920868 4.185871 26 H 4.011268 4.893069 5.263612 5.726080 4.834914 27 H 2.442545 3.310382 3.605957 4.227807 3.172617 28 H 2.863796 4.062082 4.851648 5.503936 4.731616 29 C 4.913642 4.980802 5.761097 5.945078 6.046083 30 H 5.562404 5.244072 6.042884 6.066108 6.537305 31 H 5.629720 5.848720 6.480176 6.642654 6.569247 32 H 4.789539 5.157381 6.129739 6.458420 6.438742 33 C 4.622430 4.148230 4.298792 4.225875 4.397139 34 H 5.339220 4.482372 4.657761 4.364878 5.022159 35 H 4.279287 3.661446 3.489783 3.382088 3.455019 36 H 5.337924 5.135234 5.193240 5.140713 5.046998 37 Br 4.418208 3.157808 2.374586 2.632249 3.060752 16 17 18 19 20 16 H 0.000000 17 H 1.778607 0.000000 18 H 1.769677 1.776750 0.000000 19 H 3.832444 4.262193 3.832813 0.000000 20 H 4.794476 5.929670 4.876344 2.713952 0.000000 21 H 5.342785 6.012229 4.894148 2.485322 1.763363 22 H 2.813605 3.934632 3.518030 1.819208 2.501441 23 O 3.761657 5.148881 4.763601 2.995369 2.591066 24 C 3.699002 5.306878 5.025316 4.202379 3.660496 25 C 3.281011 5.051565 4.438802 4.698078 3.832955 26 H 3.817219 5.575803 5.089380 5.752087 4.895369 27 H 2.271074 4.041840 3.378544 4.289423 3.883109 28 H 3.968495 5.699830 4.781553 4.827448 3.348743 29 C 5.227721 6.853307 6.526101 5.371460 4.308759 30 H 5.804042 7.298153 7.117277 5.433066 4.595565 31 H 5.638775 7.299516 7.058739 6.332276 5.315386 32 H 5.679817 7.346389 6.762905 5.520022 3.914508 33 C 3.533169 4.928064 5.170761 4.706045 4.936598 34 H 4.301567 5.482508 5.885791 4.808144 5.258732 35 H 2.624805 3.879707 4.319070 4.321161 5.021143 36 H 4.066865 5.486339 5.778043 5.766280 5.823751 37 Br 4.101172 3.154636 3.134235 3.212100 5.464022 21 22 23 24 25 21 H 0.000000 22 H 3.339716 0.000000 23 O 3.991724 1.472557 0.000000 24 C 5.182490 2.442466 1.384826 0.000000 25 C 5.306556 2.947515 2.440430 1.552274 0.000000 26 H 6.388964 3.974908 3.395775 2.222677 1.099747 27 H 5.077976 2.652211 2.733947 2.193510 1.096773 28 H 4.894646 3.259572 2.703394 2.184033 1.096615 29 C 5.997634 3.766979 2.378048 1.550320 2.505829 30 H 6.197279 4.023743 2.585687 2.176206 3.464797 31 H 7.015040 4.638459 3.349990 2.224711 2.814843 32 H 5.669498 4.039629 2.676028 2.181907 2.705733 33 C 6.247988 3.039317 2.433769 1.554160 2.521114 34 H 6.505850 3.373814 2.677081 2.186233 3.482440 35 H 6.101188 2.774985 2.743781 2.196348 2.773482 36 H 7.214255 4.053878 3.390853 2.224969 2.791799 37 Br 4.641619 4.292595 5.754256 6.590694 6.642470 26 27 28 29 30 26 H 0.000000 27 H 1.775246 0.000000 28 H 1.775744 1.770601 0.000000 29 C 2.773878 3.475259 2.740206 0.000000 30 H 3.803842 4.325883 3.722861 1.096959 0.000000 31 H 2.634481 3.825007 3.166501 1.099614 1.780522 32 H 3.058157 3.722469 2.478929 1.098682 1.775110 33 C 2.776075 2.788477 3.481715 2.518383 2.805231 34 H 3.793307 3.790124 4.331988 2.777229 2.616436 35 H 3.118018 2.590409 3.787392 3.485558 3.809060 36 H 2.594650 3.164646 3.795596 2.772209 3.179377 37 Br 7.520468 5.783725 6.931759 8.031446 8.249091 31 32 33 34 35 31 H 0.000000 32 H 1.781810 0.000000 33 C 2.743131 3.478243 0.000000 34 H 3.083740 3.801568 1.097788 0.000000 35 H 3.763811 4.335831 1.097444 1.770572 0.000000 36 H 2.540499 3.763934 1.099631 1.779246 1.773529 37 Br 8.812349 8.294971 6.650026 6.908531 5.807264 36 37 36 H 0.000000 37 Br 7.544290 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504777 2.278723 -0.301039 2 6 0 -0.913690 3.455691 0.591656 3 6 0 -1.710225 4.527698 -0.160777 4 1 0 -1.943456 5.384947 0.482107 5 1 0 -1.147903 4.903326 -1.025280 6 1 0 -2.658269 4.122798 -0.536195 7 1 0 -1.512577 3.080973 1.434688 8 1 0 -0.016213 3.911860 1.034849 9 6 0 0.215801 1.142083 0.438328 10 1 0 1.180586 1.501678 0.831491 11 1 0 -0.384035 0.844035 1.309852 12 6 0 0.440736 -0.061466 -0.480749 13 6 0 1.330884 -1.108534 -0.043819 14 1 0 1.505553 -1.893451 -0.775362 15 6 0 1.292750 -1.596314 1.381073 16 1 0 0.275513 -1.953596 1.600842 17 1 0 1.990799 -2.420745 1.545968 18 1 0 1.521447 -0.795007 2.087747 19 1 0 0.686778 0.258325 -1.501720 20 1 0 -1.390778 1.853185 -0.790579 21 1 0 0.149625 2.652113 -1.104142 22 1 0 -0.695176 -0.544395 -0.632605 23 8 0 -2.125925 -0.624801 -0.971600 24 6 0 -2.930890 -1.407271 -0.160727 25 6 0 -2.848204 -0.986783 1.331220 26 1 0 -3.505021 -1.585326 1.979124 27 1 0 -1.822389 -1.090075 1.705311 28 1 0 -3.137007 0.065650 1.438654 29 6 0 -4.399948 -1.226066 -0.621729 30 1 0 -4.472534 -1.433356 -1.696476 31 1 0 -5.102076 -1.887747 -0.094145 32 1 0 -4.715069 -0.186613 -0.456385 33 6 0 -2.564039 -2.913583 -0.269627 34 1 0 -2.612618 -3.234328 -1.318388 35 1 0 -1.539562 -3.089235 0.082478 36 1 0 -3.233538 -3.559159 0.317051 37 35 0 3.575283 -0.358072 -0.239113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5235716 0.2623196 0.1899439 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1137.5010950916 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.51D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999949 -0.007638 0.000071 -0.006556 Ang= -1.15 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= 20404992. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 957. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 957 949. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2579. Iteration 1 A^-1*A deviation from orthogonality is 5.85D-15 for 1690 1641. Error on total polarization charges = 0.01042 SCF Done: E(RB3LYP) = -3080.64164603 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0068 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 -0.000189755 -0.000080019 -0.000101142 2 6 -0.000166971 -0.000046877 0.000108340 3 6 -0.000002935 -0.000170948 0.000207041 4 1 0.000036431 0.000215153 0.000005858 5 1 -0.000045649 -0.000056134 0.000226020 6 1 0.000006572 -0.000136147 -0.000110442 7 1 0.000232306 -0.000034809 0.000118960 8 1 -0.000300626 0.000141326 -0.000103409 9 6 -0.000239320 -0.002982371 0.001036890 10 1 0.000522571 -0.000578171 0.000038510 11 1 0.000083925 -0.000354340 -0.000405434 12 6 -0.000535209 0.000382144 0.000089559 13 6 0.001676215 0.000702066 -0.000837502 14 1 0.000274379 -0.000491998 -0.000073285 15 6 -0.000383545 -0.000328680 -0.000172637 16 1 -0.000517324 -0.000168345 -0.000472265 17 1 -0.000031788 -0.000303504 0.000445112 18 1 0.000077583 0.000411294 0.000622080 19 1 -0.000027695 0.000661363 -0.000459257 20 1 -0.000603367 0.001096102 0.001031894 21 1 0.000378908 0.000212864 -0.000420698 22 1 0.001117862 0.000267694 0.000591248 23 8 -0.001884354 0.000643535 -0.001416983 24 6 0.000612385 0.000092528 0.000523483 25 6 -0.000507550 0.000777663 -0.000191007 26 1 -0.000034250 0.000055158 -0.000069268 27 1 -0.000048087 0.000248847 -0.000234046 28 1 0.000246714 -0.000748951 0.000173851 29 6 0.000325968 0.000259194 -0.000238709 30 1 0.000041246 0.000444370 -0.000173248 31 1 0.000172502 0.000132401 0.000539005 32 1 0.000087401 0.000059489 -0.001196798 33 6 0.000521394 -0.000132526 -0.000238537 34 1 0.000165774 -0.000005773 0.000216205 35 1 0.000058560 -0.000570483 0.000443599 36 1 -0.000002075 -0.000064323 -0.000100563 37 35 -0.001118197 0.000451208 0.000597575 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982371 RMS 0.000573333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005717706 RMS 0.000918641 Search for a saddle point. Step number 40 out of a maximum of 212 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 --- -0.03120 0.00108 0.00170 0.00259 0.00294 Eigenvalues --- 0.00307 0.00571 0.00648 0.00780 0.00931 Eigenvalues --- 0.01138 0.01973 0.02137 0.02772 0.03092 Eigenvalues --- 0.03323 0.03435 0.03728 0.03918 0.03976 Eigenvalues --- 0.04016 0.04062 0.04183 0.04426 0.04553 Eigenvalues --- 0.04580 0.04600 0.04632 0.04717 0.04723 Eigenvalues --- 0.04817 0.04843 0.04877 0.05335 0.06046 Eigenvalues --- 0.06380 0.06490 0.06656 0.06878 0.07154 Eigenvalues --- 0.07433 0.07586 0.07776 0.08488 0.09815 Eigenvalues --- 0.09990 0.11126 0.11565 0.11755 0.11972 Eigenvalues --- 0.12250 0.12386 0.12494 0.12675 0.12971 Eigenvalues --- 0.13325 0.13559 0.13658 0.14158 0.14414 Eigenvalues --- 0.14590 0.15765 0.16121 0.16265 0.17373 Eigenvalues --- 0.17828 0.18017 0.18520 0.20230 0.21881 Eigenvalues --- 0.22822 0.24330 0.24467 0.25701 0.27865 Eigenvalues --- 0.28466 0.29563 0.31386 0.31950 0.32294 Eigenvalues --- 0.32452 0.32667 0.32718 0.32747 0.32939 Eigenvalues --- 0.33045 0.33156 0.33227 0.33288 0.33329 Eigenvalues --- 0.33401 0.33478 0.33589 0.33606 0.33734 Eigenvalues --- 0.33903 0.33949 0.34053 0.34201 0.34303 Eigenvalues --- 0.34481 0.38694 0.44763 0.76673 1.64375 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 -0.69811 0.40436 0.39564 -0.12942 -0.11121 R14 A44 D61 D44 D47 1 -0.10300 -0.10237 -0.09723 -0.09598 0.09357 RFO step: Lambda0=1.753751628D-05 Lambda=-2.73204000D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11295150 RMS(Int)= 0.00442935 Iteration 2 RMS(Cart)= 0.00707233 RMS(Int)= 0.00011552 Iteration 3 RMS(Cart)= 0.00004688 RMS(Int)= 0.00011469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89651 0.00019 0.00000 0.00111 0.00110 2.89761 R2 2.90173 -0.00064 0.00000 -0.00239 -0.00238 2.89935 R3 2.07503 -0.00029 0.00000 0.00001 0.00001 2.07504 R4 2.08096 -0.00000 0.00000 -0.00026 -0.00026 2.08070 R5 2.89679 0.00015 0.00000 -0.00028 -0.00028 2.89651 R6 2.07851 -0.00006 0.00000 -0.00016 -0.00016 2.07835 R7 2.07868 -0.00000 0.00000 0.00003 0.00003 2.07871 R8 2.07231 0.00003 0.00000 0.00005 0.00005 2.07236 R9 2.07411 -0.00003 0.00000 -0.00026 -0.00026 2.07385 R10 2.07326 -0.00004 0.00000 0.00006 0.00006 2.07332 R11 2.08273 0.00012 0.00000 -0.00092 -0.00092 2.08181 R12 2.07714 -0.00049 0.00000 0.00015 0.00015 2.07729 R13 2.89309 0.00129 0.00000 0.00016 0.00016 2.89325 R14 2.72516 0.00002 0.00000 0.00122 0.00122 2.72637 R15 2.07456 -0.00027 0.00000 0.00012 0.00012 2.07468 R16 2.35009 0.00214 0.00000 0.00163 0.00163 2.35172 R17 2.05430 0.00007 0.00000 0.00039 0.00039 2.05469 R18 2.84697 0.00091 0.00000 -0.00042 -0.00052 2.84646 R19 4.48732 0.00037 0.00000 0.00912 0.00914 4.49645 R20 2.07932 -0.00025 0.00000 0.00034 0.00034 2.07966 R21 2.06504 -0.00011 0.00000 -0.00069 -0.00069 2.06435 R22 2.06472 0.00048 0.00000 0.00011 0.00020 2.06493 R23 5.92285 -0.00035 0.00000 0.02815 0.02814 5.95099 R24 2.78273 0.00118 0.00000 0.01193 0.01193 2.79466 R25 2.61694 0.00003 0.00000 -0.00129 -0.00129 2.61565 R26 2.93337 -0.00008 0.00000 -0.00018 -0.00018 2.93319 R27 2.92968 0.00121 0.00000 0.00291 0.00291 2.93259 R28 2.93694 -0.00092 0.00000 -0.00172 -0.00172 2.93522 R29 2.07822 0.00006 0.00000 0.00001 0.00001 2.07823 R30 2.07260 -0.00015 0.00000 0.00097 0.00097 2.07357 R31 2.07230 0.00043 0.00000 0.00138 0.00138 2.07368 R32 2.07295 0.00004 0.00000 0.00037 0.00037 2.07332 R33 2.07797 0.00005 0.00000 0.00012 0.00012 2.07809 R34 2.07621 -0.00083 0.00000 -0.00229 -0.00229 2.07391 R35 2.07452 -0.00013 0.00000 -0.00084 -0.00084 2.07368 R36 2.07387 0.00030 0.00000 0.00105 0.00105 2.07492 R37 2.07800 -0.00006 0.00000 -0.00005 -0.00005 2.07795 A1 1.99672 -0.00057 0.00000 -0.01055 -0.01054 1.98618 A2 1.91981 0.00002 0.00000 0.00213 0.00209 1.92190 A3 1.89961 0.00009 0.00000 0.00394 0.00395 1.90357 A4 1.88225 0.00007 0.00000 -0.00193 -0.00195 1.88030 A5 1.90000 0.00026 0.00000 0.00632 0.00633 1.90633 A6 1.86060 0.00018 0.00000 0.00082 0.00082 1.86142 A7 1.97115 0.00025 0.00000 0.00491 0.00490 1.97605 A8 1.90716 -0.00005 0.00000 -0.00134 -0.00135 1.90581 A9 1.91286 -0.00011 0.00000 -0.00228 -0.00228 1.91057 A10 1.90873 -0.00002 0.00000 -0.00061 -0.00061 1.90812 A11 1.90891 -0.00009 0.00000 0.00005 0.00005 1.90897 A12 1.85117 -0.00000 0.00000 -0.00110 -0.00110 1.85007 A13 1.94920 -0.00003 0.00000 -0.00101 -0.00101 1.94819 A14 1.93878 -0.00002 0.00000 0.00041 0.00041 1.93918 A15 1.93787 0.00005 0.00000 0.00060 0.00060 1.93847 A16 1.87883 0.00000 0.00000 0.00022 0.00022 1.87905 A17 1.88107 -0.00002 0.00000 -0.00049 -0.00049 1.88058 A18 1.87496 0.00001 0.00000 0.00029 0.00029 1.87525 A19 1.91882 -0.00066 0.00000 0.00485 0.00488 1.92370 A20 1.90330 -0.00119 0.00000 -0.01014 -0.01012 1.89318 A21 1.94100 0.00261 0.00000 0.01309 0.01307 1.95407 A22 1.85806 0.00062 0.00000 0.00231 0.00230 1.86037 A23 1.91988 -0.00114 0.00000 -0.00879 -0.00884 1.91104 A24 1.92091 -0.00034 0.00000 -0.00185 -0.00182 1.91909 A25 2.07100 -0.00289 0.00000 -0.00900 -0.00896 2.06203 A26 1.94146 -0.00022 0.00000 -0.00401 -0.00367 1.93779 A27 1.81768 0.00463 0.00000 0.03735 0.03742 1.85510 A28 1.93365 0.00180 0.00000 0.00280 0.00235 1.93600 A29 1.89531 -0.00177 0.00000 -0.01360 -0.01363 1.88168 A30 1.77651 -0.00125 0.00000 -0.01256 -0.01262 1.76389 A31 2.00374 -0.00016 0.00000 0.00009 0.00004 2.00378 A32 2.10136 0.00009 0.00000 0.00359 0.00344 2.10480 A33 1.90608 0.00084 0.00000 0.00817 0.00830 1.91437 A34 1.98970 0.00013 0.00000 -0.00160 -0.00141 1.98829 A35 1.59178 0.00013 0.00000 0.00589 0.00585 1.59763 A36 1.77627 -0.00106 0.00000 -0.01722 -0.01730 1.75897 A37 1.89382 -0.00036 0.00000 -0.00196 -0.00186 1.89196 A38 1.95068 0.00023 0.00000 -0.00152 -0.00147 1.94921 A39 1.94870 0.00061 0.00000 0.00693 0.00658 1.95528 A40 1.89172 -0.00005 0.00000 -0.00288 -0.00292 1.88879 A41 1.87807 -0.00009 0.00000 0.00215 0.00221 1.88029 A42 1.89863 -0.00037 0.00000 -0.00283 -0.00267 1.89596 A43 1.32764 -0.00054 0.00000 -0.02726 -0.02743 1.30021 A44 2.04972 0.00359 0.00000 0.02902 0.02902 2.07875 A45 1.95926 0.00005 0.00000 -0.00063 -0.00067 1.95858 A46 1.88667 0.00042 0.00000 0.00469 0.00466 1.89133 A47 1.94916 -0.00053 0.00000 -0.00815 -0.00815 1.94101 A48 1.88033 0.00022 0.00000 0.00748 0.00748 1.88781 A49 1.89370 0.00019 0.00000 0.00059 0.00059 1.89429 A50 1.89243 -0.00033 0.00000 -0.00353 -0.00354 1.88890 A51 1.96817 0.00005 0.00000 0.00222 0.00222 1.97039 A52 1.93065 -0.00012 0.00000 -0.00510 -0.00510 1.92555 A53 1.91782 -0.00037 0.00000 0.00017 0.00017 1.91799 A54 1.88221 -0.00002 0.00000 -0.00045 -0.00045 1.88176 A55 1.88317 0.00037 0.00000 0.00361 0.00360 1.88678 A56 1.87894 0.00011 0.00000 -0.00038 -0.00039 1.87855 A57 1.90917 0.00030 0.00000 0.00330 0.00330 1.91247 A58 1.97366 -0.00004 0.00000 -0.00101 -0.00101 1.97265 A59 1.91518 0.00081 0.00000 0.00394 0.00394 1.91912 A60 1.89032 -0.00017 0.00000 -0.00092 -0.00092 1.88940 A61 1.88310 -0.00055 0.00000 -0.00406 -0.00406 1.87903 A62 1.89015 -0.00040 0.00000 -0.00154 -0.00154 1.88861 A63 1.91737 -0.00027 0.00000 -0.00484 -0.00486 1.91251 A64 1.93157 -0.00089 0.00000 -0.00680 -0.00681 1.92476 A65 1.96916 0.00038 0.00000 0.00643 0.00644 1.97560 A66 1.87660 0.00041 0.00000 0.00083 0.00079 1.87739 A67 1.88727 0.00004 0.00000 0.00208 0.00209 1.88937 A68 1.87886 0.00037 0.00000 0.00239 0.00240 1.88127 A69 0.76052 0.00049 0.00000 -0.00220 -0.00231 0.75821 A70 2.81228 0.00572 0.00000 0.06294 0.06306 2.87534 A71 3.00167 -0.00515 0.00000 -0.06040 -0.06050 2.94117 D1 -3.07568 -0.00020 0.00000 -0.04524 -0.04525 -3.12093 D2 -0.94705 -0.00009 0.00000 -0.04367 -0.04368 -0.99073 D3 1.07453 -0.00018 0.00000 -0.04703 -0.04703 1.02750 D4 -0.95428 -0.00050 0.00000 -0.05360 -0.05360 -1.00788 D5 1.17435 -0.00039 0.00000 -0.05203 -0.05203 1.12232 D6 -3.08726 -0.00048 0.00000 -0.05538 -0.05538 3.14055 D7 1.07822 -0.00022 0.00000 -0.04914 -0.04914 1.02908 D8 -3.07633 -0.00011 0.00000 -0.04757 -0.04757 -3.12390 D9 -1.05475 -0.00020 0.00000 -0.05092 -0.05092 -1.10567 D10 -1.12946 0.00041 0.00000 0.02463 0.02466 -1.10480 D11 0.90156 0.00010 0.00000 0.02431 0.02434 0.92590 D12 3.02304 0.00056 0.00000 0.02364 0.02363 3.04667 D13 3.01183 0.00072 0.00000 0.03043 0.03044 3.04227 D14 -1.24034 0.00041 0.00000 0.03012 0.03012 -1.21022 D15 0.88114 0.00086 0.00000 0.02945 0.02941 0.91056 D16 0.99961 0.00033 0.00000 0.02722 0.02724 1.02685 D17 3.03063 0.00002 0.00000 0.02691 0.02692 3.05754 D18 -1.13108 0.00047 0.00000 0.02624 0.02621 -1.10486 D19 -3.08592 -0.00008 0.00000 -0.03315 -0.03315 -3.11908 D20 -0.98812 -0.00011 0.00000 -0.03328 -0.03328 -1.02140 D21 1.09723 -0.00008 0.00000 -0.03225 -0.03225 1.06497 D22 1.06951 -0.00017 0.00000 -0.03432 -0.03432 1.03520 D23 -3.11586 -0.00020 0.00000 -0.03444 -0.03445 3.13288 D24 -1.03052 -0.00017 0.00000 -0.03342 -0.03342 -1.06394 D25 -0.95074 -0.00012 0.00000 -0.03269 -0.03269 -0.98343 D26 1.14707 -0.00015 0.00000 -0.03282 -0.03282 1.11425 D27 -3.05077 -0.00011 0.00000 -0.03179 -0.03179 -3.08256 D28 2.92823 0.00059 0.00000 0.08089 0.08083 3.00906 D29 0.65460 0.00093 0.00000 0.08965 0.08971 0.74432 D30 -1.24609 0.00015 0.00000 0.08706 0.08700 -1.15910 D31 0.79816 0.00045 0.00000 0.07198 0.07196 0.87012 D32 -1.47546 0.00079 0.00000 0.08074 0.08085 -1.39462 D33 2.90702 0.00001 0.00000 0.07815 0.07813 2.98516 D34 -1.24378 0.00057 0.00000 0.07550 0.07545 -1.16833 D35 2.76578 0.00091 0.00000 0.08426 0.08434 2.85012 D36 0.86508 0.00014 0.00000 0.08167 0.08162 0.94671 D37 -3.06195 0.00178 0.00000 0.07112 0.07108 -2.99088 D38 0.73852 0.00165 0.00000 0.06861 0.06848 0.80700 D39 -1.30456 0.00232 0.00000 0.08253 0.08253 -1.22203 D40 -0.78480 0.00054 0.00000 0.05935 0.05949 -0.72531 D41 3.01568 0.00041 0.00000 0.05684 0.05689 3.07257 D42 0.97260 0.00108 0.00000 0.07076 0.07094 1.04354 D43 1.15239 -0.00097 0.00000 0.03862 0.03857 1.19096 D44 -1.33032 -0.00111 0.00000 0.03611 0.03597 -1.29435 D45 2.90979 -0.00044 0.00000 0.05003 0.05002 2.95981 D46 -1.48531 -0.00004 0.00000 -0.03210 -0.03256 -1.51787 D47 0.77315 0.00086 0.00000 0.00028 -0.00026 0.77290 D48 2.83499 -0.00068 0.00000 -0.03488 -0.03389 2.80111 D49 1.01002 0.00026 0.00000 0.05529 0.05528 1.06530 D50 3.09501 0.00011 0.00000 0.04952 0.04958 -3.13860 D51 -1.05695 0.00024 0.00000 0.04976 0.04980 -1.00715 D52 -1.47760 0.00023 0.00000 0.05223 0.05222 -1.42538 D53 0.60740 0.00008 0.00000 0.04646 0.04652 0.65391 D54 2.73862 0.00020 0.00000 0.04669 0.04674 2.78536 D55 3.11827 0.00056 0.00000 0.05415 0.05415 -3.11077 D56 -1.07992 0.00040 0.00000 0.04839 0.04844 -1.03148 D57 1.05130 0.00053 0.00000 0.04862 0.04867 1.09997 D58 1.81923 -0.00001 0.00000 -0.01193 -0.01171 1.80752 D59 -2.42450 0.00004 0.00000 -0.00784 -0.00756 -2.43207 D60 -0.42030 0.00007 0.00000 -0.01013 -0.00971 -0.43001 D61 -0.72529 -0.00071 0.00000 -0.03141 -0.03132 -0.75661 D62 -2.80164 -0.00057 0.00000 -0.03440 -0.03430 -2.83594 D63 1.43559 -0.00026 0.00000 -0.03066 -0.03063 1.40495 D64 0.60345 0.00019 0.00000 0.02262 0.02246 0.62591 D65 0.97290 0.00055 0.00000 0.01305 0.01306 0.98595 D66 3.04438 0.00112 0.00000 0.02493 0.02494 3.06931 D67 -1.15844 0.00067 0.00000 0.01871 0.01870 -1.13974 D68 3.11464 0.00031 0.00000 0.00361 0.00361 3.11824 D69 -1.05915 0.00024 0.00000 0.00093 0.00093 -1.05822 D70 1.01305 0.00007 0.00000 -0.00259 -0.00259 1.01047 D71 1.03943 -0.00037 0.00000 -0.00661 -0.00660 1.03283 D72 -3.13435 -0.00045 0.00000 -0.00929 -0.00928 3.13955 D73 -1.06215 -0.00062 0.00000 -0.01280 -0.01280 -1.07495 D74 -1.00598 -0.00020 0.00000 -0.00679 -0.00680 -1.01278 D75 1.10342 -0.00027 0.00000 -0.00947 -0.00948 1.09394 D76 -3.10756 -0.00044 0.00000 -0.01299 -0.01299 -3.12056 D77 0.93620 -0.00000 0.00000 0.04196 0.04194 0.97814 D78 3.04444 -0.00003 0.00000 0.04244 0.04243 3.08687 D79 -1.12645 0.00001 0.00000 0.04259 0.04258 -1.08387 D80 3.05722 0.00042 0.00000 0.04823 0.04825 3.10547 D81 -1.11772 0.00039 0.00000 0.04872 0.04873 -1.06899 D82 0.99458 0.00043 0.00000 0.04887 0.04888 1.04346 D83 -1.17973 0.00058 0.00000 0.05109 0.05109 -1.12864 D84 0.92851 0.00055 0.00000 0.05157 0.05157 0.98009 D85 3.04081 0.00059 0.00000 0.05172 0.05172 3.09253 D86 -0.97003 0.00002 0.00000 0.01145 0.01144 -0.95860 D87 1.09956 -0.00019 0.00000 0.00525 0.00525 1.10481 D88 -3.07718 -0.00009 0.00000 0.00790 0.00789 -3.06930 D89 -3.13862 0.00019 0.00000 0.01735 0.01733 -3.12129 D90 -1.06903 -0.00002 0.00000 0.01114 0.01115 -1.05788 D91 1.03741 0.00007 0.00000 0.01379 0.01379 1.05120 D92 1.10692 0.00001 0.00000 0.01007 0.01007 1.11699 D93 -3.10668 -0.00021 0.00000 0.00386 0.00389 -3.10279 D94 -1.00023 -0.00011 0.00000 0.00652 0.00652 -0.99371 Item Value Threshold Converged? Maximum Force 0.005718 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.451251 0.001800 NO RMS Displacement 0.115725 0.001200 NO Predicted change in Energy=-1.625524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207123 -0.136694 -0.232939 2 6 0 0.621309 -0.075800 1.242154 3 6 0 2.134476 -0.203141 1.450690 4 1 0 2.399211 -0.179146 2.514632 5 1 0 2.512831 -1.145526 1.034609 6 1 0 2.671236 0.614702 0.953936 7 1 0 0.272479 0.872335 1.676842 8 1 0 0.107674 -0.872426 1.800347 9 6 0 -1.302453 0.018318 -0.459059 10 1 0 -1.845523 -0.817564 0.009987 11 1 0 -1.638227 0.934348 0.047404 12 6 0 -1.654539 0.085187 -1.947566 13 6 0 -3.048500 0.062826 -2.318855 14 1 0 -3.234985 -0.035742 -3.385495 15 6 0 -4.046848 0.933812 -1.602223 16 1 0 -3.757560 1.985643 -1.747410 17 1 0 -5.056439 0.799589 -1.997270 18 1 0 -4.063827 0.738656 -0.527213 19 1 0 -1.084077 -0.657126 -2.521037 20 1 0 0.713381 0.655437 -0.800365 21 1 0 0.541393 -1.094418 -0.661140 22 1 0 -1.163682 1.145861 -2.375058 23 8 0 -0.168913 2.158006 -2.791059 24 6 0 -0.521042 3.496441 -2.769942 25 6 0 -1.006110 3.953694 -1.368198 26 1 0 -1.266668 5.021552 -1.332932 27 1 0 -1.892488 3.381674 -1.066272 28 1 0 -0.221823 3.769273 -0.623187 29 6 0 0.727877 4.336626 -3.147510 30 1 0 1.112761 4.006300 -4.120391 31 1 0 0.518932 5.414592 -3.207711 32 1 0 1.521617 4.182060 -2.405538 33 6 0 -1.640745 3.799341 -3.802950 34 1 0 -1.323530 3.463285 -4.798240 35 1 0 -2.555957 3.250742 -3.544043 36 1 0 -1.895390 4.867255 -3.864968 37 35 0 -3.956175 -2.095567 -1.895639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533349 0.000000 3 C 2.560022 1.532768 0.000000 4 H 3.515139 2.188793 1.096646 0.000000 5 H 2.817927 2.182944 1.097436 1.771233 0.000000 6 H 2.836393 2.182215 1.097152 1.771994 1.769181 7 H 2.160943 1.099816 2.162135 2.516048 3.082759 8 H 2.164589 1.100006 2.162898 2.498396 2.538842 9 C 1.534267 2.569795 3.938104 4.752278 4.259339 10 H 2.176225 2.855471 4.277095 4.969768 4.489172 11 H 2.151985 2.748333 4.182868 4.860863 4.746761 12 C 2.540662 3.921699 5.097835 6.034400 5.270199 13 C 3.871683 5.115418 6.414316 7.286886 6.605622 14 H 4.668715 6.023931 7.228265 8.159425 7.335279 15 C 4.595344 5.558911 6.987254 7.729091 7.369255 16 H 4.745171 5.688720 7.052284 7.794687 7.540667 17 H 5.629793 6.595226 8.037609 8.769373 8.382698 18 H 4.369650 5.073904 6.574043 7.201808 7.017254 19 H 2.678328 4.172277 5.132232 6.141638 5.081230 20 H 1.098062 2.171421 2.797126 3.811529 3.138250 21 H 1.101058 2.160208 2.791436 3.791403 2.600913 22 H 2.848284 4.214602 5.228193 6.193457 5.512987 23 O 3.457026 4.677729 5.373365 6.340970 5.721959 24 C 4.490687 5.492066 6.209059 7.068560 6.725091 25 C 4.414976 5.069443 5.923571 6.614601 6.645184 26 H 5.476271 6.014859 6.827426 7.435703 7.610698 27 H 4.181115 4.858203 5.949995 6.627292 6.657032 28 H 3.948780 4.356025 5.062922 5.683813 5.863605 29 C 5.364373 6.224950 6.612976 7.432725 7.122511 30 H 5.752987 6.757363 7.056929 7.949619 7.421289 31 H 6.305812 7.067969 7.474598 8.220132 8.062758 32 H 5.009962 5.678519 5.871633 6.633126 6.418745 33 C 5.626007 6.751791 7.607423 8.488901 8.068821 34 H 6.012047 7.265939 8.028051 8.977984 8.365460 35 H 5.483862 6.638418 7.673124 8.545488 8.123044 36 H 6.530827 7.539911 8.378840 9.198318 8.921424 37 Br 4.892321 5.905808 7.202446 7.969573 7.164982 6 7 8 9 10 6 H 0.000000 7 H 2.518532 0.000000 8 H 3.082176 1.756873 0.000000 9 C 4.259394 2.787800 2.808345 0.000000 10 H 4.831516 3.181210 2.650166 1.101648 0.000000 11 H 4.415365 2.511914 3.063562 1.099255 1.764531 12 C 5.235594 4.179634 4.250797 1.531042 2.164128 13 C 6.612950 5.258307 5.272946 2.551373 2.765094 14 H 7.357798 6.225284 6.226264 3.507368 3.751153 15 C 7.195029 5.423341 5.665689 3.110733 3.242278 16 H 7.106770 5.404273 5.974544 3.399672 3.821295 17 H 8.274103 6.473157 6.624621 4.131452 4.117553 18 H 6.897118 4.866135 5.041284 2.854596 2.762476 19 H 5.272131 4.669227 4.487871 2.180749 2.647947 20 H 2.629150 2.525469 3.076516 2.141494 3.061764 21 H 3.172664 3.067016 2.509246 2.163049 2.494881 22 H 5.105970 4.307582 4.808725 2.227479 3.163603 23 O 4.947042 4.670109 5.508269 3.361756 4.417114 24 C 5.688790 5.223935 6.353725 4.248308 5.300273 25 C 5.483070 4.516839 5.879764 4.049881 5.036756 26 H 6.336970 5.351983 6.815074 5.079104 6.019451 27 H 5.706571 4.302155 5.505953 3.468287 4.335221 28 H 4.561625 3.731851 5.246661 3.906963 4.906769 29 C 5.869517 5.956767 7.211114 5.477024 6.569463 30 H 6.299253 6.643472 7.737397 5.928120 7.005793 31 H 6.707508 6.674706 8.048377 6.323947 7.401621 32 H 5.033263 5.401893 6.725811 5.394525 6.493738 33 C 7.166804 6.500454 7.501954 5.058872 5.991346 34 H 7.560431 7.154505 8.024218 5.540463 6.458884 35 H 7.382688 6.396445 7.256580 4.640794 5.448574 36 H 7.884169 7.167336 8.309753 5.955165 6.880039 37 Br 7.706375 6.281128 5.627722 3.684360 3.117619 11 12 13 14 15 11 H 0.000000 12 C 2.168236 0.000000 13 C 2.889222 1.442734 0.000000 14 H 3.908389 2.140110 1.087296 0.000000 15 C 2.919371 2.561751 1.506280 2.186142 0.000000 16 H 2.969537 2.841565 2.127568 2.653753 1.100507 17 H 3.985352 3.476458 2.162882 2.437753 1.092407 18 H 2.500402 2.872123 2.167398 3.075133 1.092712 19 H 3.071932 1.097873 2.101944 2.399960 3.486161 20 H 2.515267 2.692268 4.099848 4.769719 4.835314 21 H 3.060828 2.805081 4.120019 4.775346 5.104048 22 H 2.477550 1.244476 2.174549 2.589877 2.992472 23 O 3.422440 2.686102 3.592322 3.816632 4.236787 24 C 3.968609 3.687516 4.287334 4.496743 4.512421 25 C 3.394105 3.965031 4.495994 4.995294 4.291916 26 H 4.329968 4.989582 5.360591 5.802026 4.950914 27 H 2.700801 3.420545 3.730963 4.342790 3.304625 28 H 3.239242 4.168831 4.960156 5.584588 4.860985 29 C 5.232726 5.019014 5.763077 5.905803 6.063420 30 H 5.863049 5.268230 6.009377 5.981728 6.511753 31 H 5.943206 5.891902 6.492922 6.620395 6.595554 32 H 5.152589 5.204044 6.153176 6.432373 6.496479 33 C 4.799314 4.151816 4.259796 4.174174 4.340944 34 H 5.474926 4.432545 4.548186 4.229976 4.901961 35 H 4.371087 3.658146 3.450580 3.359642 3.370696 36 H 5.553426 5.157772 5.177130 5.105270 5.022028 37 Br 4.281201 3.171105 2.379421 2.642474 3.044905 16 17 18 19 20 16 H 0.000000 17 H 1.776581 0.000000 18 H 1.771342 1.774841 0.000000 19 H 3.838000 4.263334 3.847396 0.000000 20 H 4.759797 5.894421 4.785734 2.813253 0.000000 21 H 5.398866 6.058732 4.958442 2.508504 1.763790 22 H 2.797746 3.926346 3.462829 1.810638 2.498708 23 O 3.741297 5.134521 4.723336 2.972441 2.645566 24 C 3.715257 5.332903 5.018618 4.198938 3.670741 25 C 3.404042 5.171970 4.515900 4.753397 3.762657 26 H 3.948808 5.712153 5.178463 5.804509 4.823607 27 H 2.427210 4.188617 3.462779 4.368270 3.780692 28 H 4.116631 5.837863 4.894368 4.892681 3.256067 29 C 5.254194 6.876918 6.540012 5.349131 4.365828 30 H 5.782225 7.269778 7.098273 5.397367 4.733959 31 H 5.672615 7.338132 7.074682 6.317193 5.336917 32 H 5.755614 7.408010 6.825123 5.497336 3.958143 33 C 3.463474 4.891417 5.096034 4.670469 4.943841 34 H 4.173188 5.373576 5.759730 4.713892 5.293016 35 H 2.504440 3.827933 4.205414 4.299350 4.995193 36 H 4.031801 5.479639 5.734811 5.743098 5.825538 37 Br 4.088727 3.098844 3.149126 3.272489 5.529232 21 22 23 24 25 21 H 0.000000 22 H 3.296004 0.000000 23 O 3.952132 1.478871 0.000000 24 C 5.162537 2.468632 1.384141 0.000000 25 C 5.327112 2.987059 2.439247 1.552178 0.000000 26 H 6.412915 4.014675 3.395746 2.224167 1.099753 27 H 5.111096 2.691271 2.728179 2.190098 1.097284 28 H 4.923355 3.292178 2.701601 2.184612 1.097342 29 C 5.976039 3.788886 2.382787 1.551859 2.513822 30 H 6.189523 4.050986 2.612662 2.180133 3.473751 31 H 6.989473 4.663321 3.354412 2.225420 2.800676 32 H 5.643136 4.053426 2.665204 2.185250 2.741829 33 C 6.211406 3.050807 2.425735 1.553251 2.520833 34 H 6.431654 3.356757 2.658132 2.181531 3.479431 35 H 6.065074 2.781274 2.731124 2.190999 2.762330 36 H 7.193328 4.074801 3.387334 2.228687 2.803439 37 Br 4.770158 4.305197 5.765242 6.620808 6.750898 26 27 28 29 30 26 H 0.000000 27 H 1.775376 0.000000 28 H 1.778664 1.771350 0.000000 29 C 2.782090 3.479914 2.756089 0.000000 30 H 3.802939 4.330049 3.750698 1.097154 0.000000 31 H 2.618710 3.812278 3.152072 1.099679 1.780141 32 H 3.103185 3.753713 2.527202 1.097468 1.771659 33 C 2.781136 2.779789 3.482117 2.515680 2.779459 34 H 3.799972 3.775971 4.328794 2.774149 2.586476 35 H 3.112402 2.568402 3.774713 3.481371 3.789793 36 H 2.613485 3.168542 3.809926 2.770892 3.139340 37 Br 7.629120 5.911584 7.068300 8.054851 8.238714 31 32 33 34 35 31 H 0.000000 32 H 1.779886 0.000000 33 C 2.761802 3.478471 0.000000 34 H 3.119623 3.786360 1.097343 0.000000 35 H 3.774958 4.334761 1.098001 1.771175 0.000000 36 H 2.561350 3.778275 1.099605 1.780211 1.775515 37 Br 8.840283 8.347143 6.614302 6.801231 5.767224 36 37 36 H 0.000000 37 Br 7.523695 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449963 2.324484 -0.318530 2 6 0 -0.673805 3.559093 0.562829 3 6 0 -1.484737 4.658616 -0.132021 4 1 0 -1.609695 5.537069 0.512446 5 1 0 -0.991696 4.990045 -1.054752 6 1 0 -2.484725 4.298689 -0.404450 7 1 0 -1.188424 3.255680 1.486248 8 1 0 0.298504 3.966198 0.877304 9 6 0 0.335977 1.203551 0.374135 10 1 0 1.352638 1.548177 0.621647 11 1 0 -0.157470 0.970528 1.328374 12 6 0 0.420207 -0.056213 -0.491885 13 6 0 1.268393 -1.134144 -0.044533 14 1 0 1.404488 -1.936775 -0.765279 15 6 0 1.225465 -1.599831 1.387309 16 1 0 0.209588 -1.963309 1.604091 17 1 0 1.926557 -2.418135 1.566754 18 1 0 1.446169 -0.791037 2.088139 19 1 0 0.629682 0.198848 -1.538971 20 1 0 -1.414700 1.908503 -0.637877 21 1 0 0.081455 2.627636 -1.233965 22 1 0 -0.740257 -0.496788 -0.580970 23 8 0 -2.168952 -0.608447 -0.946241 24 6 0 -3.011810 -1.359713 -0.145594 25 6 0 -3.004736 -0.876910 1.329570 26 1 0 -3.688672 -1.451486 1.971092 27 1 0 -1.996182 -0.961506 1.753474 28 1 0 -3.298209 0.179345 1.378154 29 6 0 -4.457436 -1.221863 -0.692797 30 1 0 -4.481487 -1.522777 -1.747605 31 1 0 -5.185805 -1.835349 -0.142881 32 1 0 -4.780444 -0.174443 -0.637922 33 6 0 -2.622561 -2.863113 -0.174936 34 1 0 -2.601992 -3.217436 -1.213297 35 1 0 -1.617194 -3.004178 0.243327 36 1 0 -3.315213 -3.500961 0.392966 37 35 0 3.550992 -0.489792 -0.234783 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5068463 0.2623471 0.1875530 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.0631638443 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999834 0.005557 -0.000166 0.017328 Ang= 2.09 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= 21051603. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1320. Iteration 1 A*A^-1 deviation from orthogonality is 4.29D-15 for 1842 942. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 9.81D-15 for 1697 1671. Error on total polarization charges = 0.01020 SCF Done: E(RB3LYP) = -3080.64321043 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0068 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 -0.000103836 0.000516188 0.000227703 2 6 0.000023796 -0.000213132 -0.000006364 3 6 -0.000040227 -0.000114331 -0.000000357 4 1 -0.000006780 0.000106531 -0.000003891 5 1 -0.000016050 -0.000043808 0.000091677 6 1 0.000008010 -0.000054542 -0.000074214 7 1 0.000083182 -0.000015438 0.000059979 8 1 -0.000119588 0.000027664 -0.000074974 9 6 0.000153838 -0.000096827 -0.000171236 10 1 0.000377142 -0.000205912 0.000126300 11 1 -0.000562619 -0.000027583 0.000065218 12 6 -0.000132109 -0.000113809 0.000144642 13 6 0.000597915 -0.000601045 -0.000244695 14 1 0.000243911 0.000131468 -0.000127521 15 6 -0.000581723 0.000306400 -0.000079572 16 1 -0.000123732 0.000051702 -0.000145118 17 1 0.000007817 -0.000241021 0.000162226 18 1 0.000358058 0.000176718 0.000312158 19 1 -0.000450975 -0.000282660 -0.000137637 20 1 -0.000008174 0.000416882 -0.000308265 21 1 0.000188160 0.000193885 -0.000274813 22 1 0.000268901 -0.000080431 0.000521558 23 8 -0.000185245 -0.000376048 0.000206648 24 6 0.000036811 -0.000172177 -0.000232484 25 6 0.000000844 0.000096530 -0.000027319 26 1 0.000141160 0.000022449 0.000059366 27 1 -0.000063631 -0.000088846 -0.000083129 28 1 0.000031056 -0.000101590 0.000150584 29 6 -0.000106259 0.000158075 -0.000054726 30 1 -0.000069354 0.000183127 -0.000104820 31 1 0.000047398 0.000042676 0.000245760 32 1 0.000103890 -0.000121149 -0.000135922 33 6 -0.000147399 -0.000281714 0.000111050 34 1 0.000081834 0.000163278 -0.000045372 35 1 0.000097883 0.000001743 -0.000057533 36 1 -0.000014243 0.000012350 0.000018941 37 35 -0.000119664 0.000624398 -0.000113850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624398 RMS 0.000212570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000722551 RMS 0.000206688 Search for a saddle point. Step number 41 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 22 23 24 26 30 31 32 33 34 35 36 38 39 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 --- -0.03124 0.00064 0.00117 0.00226 0.00261 Eigenvalues --- 0.00312 0.00558 0.00624 0.00703 0.00893 Eigenvalues --- 0.01194 0.01973 0.02133 0.02781 0.03090 Eigenvalues --- 0.03338 0.03441 0.03718 0.03913 0.03976 Eigenvalues --- 0.04016 0.04062 0.04184 0.04432 0.04552 Eigenvalues --- 0.04580 0.04594 0.04641 0.04717 0.04723 Eigenvalues --- 0.04819 0.04841 0.04879 0.05331 0.06049 Eigenvalues --- 0.06360 0.06469 0.06664 0.06863 0.07155 Eigenvalues --- 0.07435 0.07587 0.07780 0.08471 0.09810 Eigenvalues --- 0.09989 0.11121 0.11549 0.11754 0.11972 Eigenvalues --- 0.12246 0.12386 0.12494 0.12660 0.12956 Eigenvalues --- 0.13322 0.13563 0.13662 0.14150 0.14414 Eigenvalues --- 0.14590 0.15761 0.16124 0.16312 0.17366 Eigenvalues --- 0.17841 0.18007 0.18574 0.20249 0.21948 Eigenvalues --- 0.22835 0.24331 0.24458 0.25702 0.27863 Eigenvalues --- 0.28467 0.29564 0.31391 0.31950 0.32295 Eigenvalues --- 0.32455 0.32667 0.32718 0.32747 0.32938 Eigenvalues --- 0.33042 0.33153 0.33199 0.33279 0.33329 Eigenvalues --- 0.33406 0.33476 0.33554 0.33613 0.33740 Eigenvalues --- 0.33877 0.33938 0.34053 0.34203 0.34296 Eigenvalues --- 0.34481 0.38695 0.44778 0.76685 1.64342 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.69794 -0.40497 -0.39603 0.12872 0.11223 R14 A44 D61 D44 D38 1 0.10279 0.10196 0.09920 0.09667 0.08735 RFO step: Lambda0=5.469271748D-08 Lambda=-1.11579893D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11921018 RMS(Int)= 0.00403301 Iteration 2 RMS(Cart)= 0.00805437 RMS(Int)= 0.00030764 Iteration 3 RMS(Cart)= 0.00002905 RMS(Int)= 0.00030729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89761 0.00002 0.00000 -0.00069 -0.00069 2.89692 R2 2.89935 -0.00017 0.00000 0.00193 0.00193 2.90127 R3 2.07504 0.00045 0.00000 -0.00012 -0.00012 2.07492 R4 2.08070 -0.00001 0.00000 0.00123 0.00123 2.08193 R5 2.89651 -0.00007 0.00000 -0.00060 -0.00060 2.89591 R6 2.07835 -0.00001 0.00000 0.00047 0.00047 2.07882 R7 2.07871 -0.00000 0.00000 0.00022 0.00022 2.07893 R8 2.07236 0.00001 0.00000 0.00021 0.00021 2.07257 R9 2.07385 -0.00002 0.00000 -0.00026 -0.00026 2.07360 R10 2.07332 -0.00001 0.00000 0.00017 0.00017 2.07349 R11 2.08181 0.00002 0.00000 0.00106 0.00106 2.08288 R12 2.07729 0.00018 0.00000 0.00188 0.00188 2.07917 R13 2.89325 -0.00028 0.00000 -0.00458 -0.00458 2.88867 R14 2.72637 -0.00032 0.00000 -0.00484 -0.00484 2.72153 R15 2.07468 0.00003 0.00000 0.00047 0.00047 2.07515 R16 2.35172 -0.00058 0.00000 0.02450 0.02450 2.37622 R17 2.05469 0.00007 0.00000 0.00116 0.00116 2.05586 R18 2.84646 0.00058 0.00000 0.00239 0.00183 2.84829 R19 4.49645 -0.00047 0.00000 -0.02485 -0.02422 4.47223 R20 2.07966 0.00004 0.00000 -0.00020 -0.00020 2.07945 R21 2.06435 -0.00003 0.00000 -0.00109 -0.00109 2.06326 R22 2.06493 0.00021 0.00000 0.00076 0.00152 2.06645 R23 5.95099 -0.00007 0.00000 0.11307 0.11261 6.06360 R24 2.79466 -0.00033 0.00000 -0.04546 -0.04546 2.74920 R25 2.61565 -0.00018 0.00000 0.00264 0.00264 2.61829 R26 2.93319 0.00001 0.00000 0.00071 0.00071 2.93390 R27 2.93259 0.00014 0.00000 -0.00067 -0.00067 2.93192 R28 2.93522 -0.00005 0.00000 -0.00115 -0.00115 2.93407 R29 2.07823 -0.00001 0.00000 -0.00070 -0.00070 2.07753 R30 2.07357 0.00007 0.00000 0.00028 0.00028 2.07385 R31 2.07368 0.00014 0.00000 0.00157 0.00157 2.07525 R32 2.07332 0.00002 0.00000 0.00071 0.00071 2.07404 R33 2.07809 0.00001 0.00000 -0.00027 -0.00027 2.07782 R34 2.07391 0.00000 0.00000 0.00043 0.00043 2.07434 R35 2.07368 0.00003 0.00000 0.00108 0.00108 2.07476 R36 2.07492 -0.00010 0.00000 -0.00233 -0.00233 2.07259 R37 2.07795 0.00001 0.00000 0.00025 0.00025 2.07820 A1 1.98618 -0.00033 0.00000 -0.00543 -0.00546 1.98072 A2 1.92190 0.00028 0.00000 0.01310 0.01310 1.93499 A3 1.90357 0.00009 0.00000 0.00121 0.00120 1.90477 A4 1.88030 -0.00005 0.00000 0.00595 0.00594 1.88624 A5 1.90633 0.00013 0.00000 -0.00308 -0.00308 1.90325 A6 1.86142 -0.00012 0.00000 -0.01239 -0.01238 1.84904 A7 1.97605 0.00020 0.00000 0.00476 0.00476 1.98081 A8 1.90581 -0.00006 0.00000 -0.00176 -0.00175 1.90406 A9 1.91057 -0.00008 0.00000 -0.00008 -0.00009 1.91048 A10 1.90812 -0.00006 0.00000 -0.00219 -0.00219 1.90593 A11 1.90897 -0.00003 0.00000 0.00090 0.00089 1.90986 A12 1.85007 0.00002 0.00000 -0.00209 -0.00209 1.84799 A13 1.94819 -0.00005 0.00000 -0.00132 -0.00132 1.94687 A14 1.93918 0.00001 0.00000 0.00187 0.00187 1.94105 A15 1.93847 0.00001 0.00000 -0.00019 -0.00019 1.93828 A16 1.87905 0.00001 0.00000 0.00032 0.00032 1.87936 A17 1.88058 0.00001 0.00000 -0.00101 -0.00102 1.87956 A18 1.87525 0.00001 0.00000 0.00033 0.00033 1.87558 A19 1.92370 0.00026 0.00000 -0.00608 -0.00609 1.91760 A20 1.89318 -0.00002 0.00000 0.00580 0.00580 1.89898 A21 1.95407 -0.00037 0.00000 0.00163 0.00164 1.95571 A22 1.86037 -0.00010 0.00000 -0.00863 -0.00861 1.85175 A23 1.91104 0.00016 0.00000 0.00984 0.00985 1.92089 A24 1.91909 0.00008 0.00000 -0.00319 -0.00319 1.91590 A25 2.06203 0.00041 0.00000 0.02070 0.02058 2.08261 A26 1.93779 0.00016 0.00000 0.00328 0.00327 1.94106 A27 1.85510 -0.00072 0.00000 -0.01391 -0.01378 1.84132 A28 1.93600 -0.00028 0.00000 -0.00759 -0.00769 1.92830 A29 1.88168 0.00026 0.00000 -0.01590 -0.01580 1.86588 A30 1.76389 0.00010 0.00000 0.01055 0.01052 1.77441 A31 2.00378 -0.00004 0.00000 -0.01204 -0.01218 1.99160 A32 2.10480 -0.00013 0.00000 0.00899 0.00828 2.11308 A33 1.91437 0.00032 0.00000 0.01695 0.01778 1.93215 A34 1.98829 0.00009 0.00000 -0.00829 -0.00754 1.98075 A35 1.59763 -0.00000 0.00000 0.00087 0.00076 1.59839 A36 1.75897 -0.00019 0.00000 -0.00299 -0.00378 1.75519 A37 1.89196 -0.00001 0.00000 -0.00050 0.00042 1.89238 A38 1.94921 0.00000 0.00000 -0.00181 -0.00243 1.94678 A39 1.95528 -0.00002 0.00000 0.00108 0.00046 1.95574 A40 1.88879 0.00003 0.00000 0.00092 0.00085 1.88964 A41 1.88029 -0.00003 0.00000 0.00065 0.00049 1.88077 A42 1.89596 0.00003 0.00000 -0.00025 0.00032 1.89629 A43 1.30021 -0.00020 0.00000 -0.06457 -0.06499 1.23522 A44 2.07875 -0.00070 0.00000 -0.00696 -0.00696 2.07179 A45 1.95858 -0.00037 0.00000 -0.00276 -0.00276 1.95582 A46 1.89133 0.00028 0.00000 0.00468 0.00467 1.89600 A47 1.94101 0.00009 0.00000 0.00064 0.00064 1.94165 A48 1.88781 -0.00000 0.00000 -0.00630 -0.00630 1.88151 A49 1.89429 0.00018 0.00000 0.00356 0.00356 1.89785 A50 1.88890 -0.00018 0.00000 0.00002 0.00002 1.88892 A51 1.97039 0.00005 0.00000 -0.00030 -0.00030 1.97009 A52 1.92555 -0.00019 0.00000 -0.00143 -0.00143 1.92412 A53 1.91799 0.00008 0.00000 0.00093 0.00093 1.91892 A54 1.88176 0.00010 0.00000 0.00307 0.00307 1.88483 A55 1.88678 -0.00005 0.00000 -0.00192 -0.00192 1.88486 A56 1.87855 0.00001 0.00000 -0.00033 -0.00033 1.87822 A57 1.91247 0.00009 0.00000 0.00996 0.00997 1.92243 A58 1.97265 -0.00004 0.00000 -0.00378 -0.00379 1.96886 A59 1.91912 0.00006 0.00000 -0.00587 -0.00587 1.91324 A60 1.88940 -0.00003 0.00000 -0.00163 -0.00163 1.88777 A61 1.87903 -0.00006 0.00000 0.00010 0.00011 1.87914 A62 1.88861 -0.00004 0.00000 0.00134 0.00131 1.88992 A63 1.91251 -0.00002 0.00000 0.00426 0.00426 1.91677 A64 1.92476 0.00003 0.00000 0.00100 0.00100 1.92575 A65 1.97560 -0.00002 0.00000 -0.00377 -0.00377 1.97183 A66 1.87739 0.00004 0.00000 0.00224 0.00223 1.87961 A67 1.88937 -0.00004 0.00000 -0.00465 -0.00465 1.88471 A68 1.88127 0.00001 0.00000 0.00106 0.00106 1.88233 A69 0.75821 0.00016 0.00000 -0.01535 -0.01584 0.74236 A70 2.87534 -0.00039 0.00000 0.04376 0.04375 2.91909 A71 2.94117 -0.00015 0.00000 -0.00913 -0.00907 2.93210 D1 -3.12093 -0.00005 0.00000 -0.01701 -0.01701 -3.13795 D2 -0.99073 -0.00003 0.00000 -0.01786 -0.01787 -1.00859 D3 1.02750 -0.00008 0.00000 -0.02139 -0.02139 1.00610 D4 -1.00788 -0.00013 0.00000 -0.00344 -0.00343 -1.01131 D5 1.12232 -0.00011 0.00000 -0.00428 -0.00428 1.11804 D6 3.14055 -0.00017 0.00000 -0.00781 -0.00781 3.13274 D7 1.02908 -0.00006 0.00000 -0.01021 -0.01021 1.01888 D8 -3.12390 -0.00003 0.00000 -0.01106 -0.01106 -3.13496 D9 -1.10567 -0.00009 0.00000 -0.01459 -0.01459 -1.12026 D10 -1.10480 0.00019 0.00000 -0.02080 -0.02081 -1.12560 D11 0.92590 0.00020 0.00000 -0.03120 -0.03121 0.89469 D12 3.04667 0.00005 0.00000 -0.03022 -0.03021 3.01646 D13 3.04227 0.00008 0.00000 -0.03825 -0.03826 3.00401 D14 -1.21022 0.00009 0.00000 -0.04865 -0.04866 -1.25888 D15 0.91056 -0.00006 0.00000 -0.04767 -0.04767 0.86289 D16 1.02685 0.00018 0.00000 -0.02525 -0.02524 1.00161 D17 3.05754 0.00019 0.00000 -0.03564 -0.03564 3.02190 D18 -1.10486 0.00004 0.00000 -0.03466 -0.03465 -1.13951 D19 -3.11908 -0.00007 0.00000 -0.02301 -0.02301 3.14109 D20 -1.02140 -0.00007 0.00000 -0.02223 -0.02223 -1.04363 D21 1.06497 -0.00005 0.00000 -0.02070 -0.02070 1.04427 D22 1.03520 -0.00009 0.00000 -0.02241 -0.02241 1.01279 D23 3.13288 -0.00009 0.00000 -0.02163 -0.02163 3.11125 D24 -1.06394 -0.00007 0.00000 -0.02010 -0.02010 -1.08404 D25 -0.98343 -0.00006 0.00000 -0.01919 -0.01918 -1.00261 D26 1.11425 -0.00006 0.00000 -0.01840 -0.01840 1.09586 D27 -3.08256 -0.00004 0.00000 -0.01688 -0.01687 -3.09943 D28 3.00906 0.00066 0.00000 0.18528 0.18536 -3.08877 D29 0.74432 0.00051 0.00000 0.17360 0.17356 0.91788 D30 -1.15910 0.00069 0.00000 0.16698 0.16696 -0.99213 D31 0.87012 0.00046 0.00000 0.18497 0.18503 1.05516 D32 -1.39462 0.00032 0.00000 0.17329 0.17324 -1.22138 D33 2.98516 0.00050 0.00000 0.16667 0.16664 -3.13139 D34 -1.16833 0.00044 0.00000 0.19151 0.19159 -0.97674 D35 2.85012 0.00030 0.00000 0.17983 0.17979 3.02990 D36 0.94671 0.00048 0.00000 0.17321 0.17319 1.11989 D37 -2.99088 -0.00025 0.00000 0.00114 0.00122 -2.98966 D38 0.80700 -0.00017 0.00000 0.02221 0.02192 0.82892 D39 -1.22203 -0.00009 0.00000 0.00588 0.00601 -1.21602 D40 -0.72531 0.00010 0.00000 0.01780 0.01786 -0.70745 D41 3.07257 0.00018 0.00000 0.03887 0.03856 3.11113 D42 1.04354 0.00025 0.00000 0.02253 0.02265 1.06619 D43 1.19096 0.00022 0.00000 0.01824 0.01841 1.20936 D44 -1.29435 0.00030 0.00000 0.03931 0.03911 -1.25524 D45 2.95981 0.00037 0.00000 0.02297 0.02320 2.98301 D46 -1.51787 0.00030 0.00000 -0.05716 -0.05733 -1.57521 D47 0.77290 0.00043 0.00000 -0.05519 -0.05498 0.71791 D48 2.80111 0.00028 0.00000 -0.06528 -0.06531 2.73580 D49 1.06530 0.00002 0.00000 0.08380 0.08396 1.14926 D50 -3.13860 0.00005 0.00000 0.08353 0.08382 -3.05478 D51 -1.00715 0.00008 0.00000 0.08267 0.08281 -0.92434 D52 -1.42538 0.00015 0.00000 0.10608 0.10621 -1.31917 D53 0.65391 0.00017 0.00000 0.10581 0.10606 0.75998 D54 2.78536 0.00020 0.00000 0.10494 0.10505 2.89041 D55 -3.11077 0.00022 0.00000 0.10852 0.10891 -3.00186 D56 -1.03148 0.00025 0.00000 0.10824 0.10877 -0.92271 D57 1.09997 0.00027 0.00000 0.10738 0.10776 1.20772 D58 1.80752 -0.00014 0.00000 -0.00604 -0.00493 1.80259 D59 -2.43207 -0.00011 0.00000 -0.01510 -0.01399 -2.44606 D60 -0.43001 -0.00004 0.00000 -0.02376 -0.02198 -0.45200 D61 -0.75661 -0.00013 0.00000 -0.04589 -0.04406 -0.80067 D62 -2.83594 -0.00008 0.00000 -0.04634 -0.04517 -2.88111 D63 1.40495 -0.00012 0.00000 -0.04764 -0.04661 1.35834 D64 0.62591 0.00021 0.00000 0.05114 0.05149 0.67740 D65 0.98595 0.00004 0.00000 -0.04773 -0.04773 0.93823 D66 3.06931 -0.00001 0.00000 -0.05417 -0.05418 3.01514 D67 -1.13974 0.00000 0.00000 -0.05083 -0.05083 -1.19057 D68 3.11824 -0.00002 0.00000 -0.01112 -0.01111 3.10713 D69 -1.05822 0.00001 0.00000 -0.00841 -0.00840 -1.06662 D70 1.01047 -0.00005 0.00000 -0.00912 -0.00911 1.00135 D71 1.03283 -0.00013 0.00000 -0.01111 -0.01112 1.02171 D72 3.13955 -0.00011 0.00000 -0.00840 -0.00841 3.13114 D73 -1.07495 -0.00016 0.00000 -0.00911 -0.00912 -1.08407 D74 -1.01278 -0.00002 0.00000 -0.00963 -0.00963 -1.02241 D75 1.09394 0.00000 0.00000 -0.00692 -0.00692 1.08703 D76 -3.12056 -0.00005 0.00000 -0.00763 -0.00763 -3.12819 D77 0.97814 0.00030 0.00000 0.09411 0.09411 1.07225 D78 3.08687 0.00031 0.00000 0.09654 0.09654 -3.09978 D79 -1.08387 0.00028 0.00000 0.09150 0.09151 -0.99236 D80 3.10547 0.00001 0.00000 0.08979 0.08978 -3.08793 D81 -1.06899 0.00002 0.00000 0.09222 0.09221 -0.97678 D82 1.04346 -0.00001 0.00000 0.08718 0.08718 1.13064 D83 -1.12864 0.00013 0.00000 0.09061 0.09060 -1.03804 D84 0.98009 0.00014 0.00000 0.09304 0.09303 1.07312 D85 3.09253 0.00011 0.00000 0.08800 0.08801 -3.10264 D86 -0.95860 -0.00029 0.00000 -0.06793 -0.06793 -1.02653 D87 1.10481 -0.00024 0.00000 -0.06198 -0.06198 1.04283 D88 -3.06930 -0.00021 0.00000 -0.06248 -0.06248 -3.13178 D89 -3.12129 -0.00001 0.00000 -0.06734 -0.06734 3.09456 D90 -1.05788 0.00004 0.00000 -0.06139 -0.06139 -1.11927 D91 1.05120 0.00007 0.00000 -0.06189 -0.06189 0.98931 D92 1.11699 -0.00001 0.00000 -0.06181 -0.06181 1.05517 D93 -3.10279 0.00004 0.00000 -0.05586 -0.05586 3.12453 D94 -0.99371 0.00007 0.00000 -0.05637 -0.05637 -1.05007 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.421515 0.001800 NO RMS Displacement 0.118375 0.001200 NO Predicted change in Energy=-8.692831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211083 -0.092080 -0.273769 2 6 0 0.635375 -0.041688 1.198467 3 6 0 2.154976 -0.032351 1.396278 4 1 0 2.422593 0.004473 2.459246 5 1 0 2.616758 -0.930571 0.967297 6 1 0 2.610812 0.837758 0.907339 7 1 0 0.204037 0.855402 1.666779 8 1 0 0.201881 -0.899074 1.734419 9 6 0 -1.311347 -0.096298 -0.471990 10 1 0 -1.742129 -1.016845 -0.045504 11 1 0 -1.745749 0.737227 0.099920 12 6 0 -1.698682 0.030138 -1.945307 13 6 0 -3.091178 0.108772 -2.304291 14 1 0 -3.278528 0.046297 -3.374127 15 6 0 -4.028643 1.043595 -1.583826 16 1 0 -3.721884 2.078148 -1.799414 17 1 0 -5.059508 0.915195 -1.919857 18 1 0 -3.994347 0.904546 -0.499729 19 1 0 -1.186132 -0.724125 -2.557066 20 1 0 0.624574 0.759954 -0.829344 21 1 0 0.637099 -0.993912 -0.741716 22 1 0 -1.157424 1.092383 -2.345094 23 8 0 -0.167574 2.073646 -2.761988 24 6 0 -0.511426 3.415688 -2.741828 25 6 0 -1.051430 3.858515 -1.355205 26 1 0 -1.296052 4.929542 -1.313960 27 1 0 -1.957896 3.293784 -1.102696 28 1 0 -0.303519 3.651186 -0.578272 29 6 0 0.755860 4.256758 -3.048023 30 1 0 1.139263 4.012711 -4.047033 31 1 0 0.568777 5.339515 -3.007811 32 1 0 1.542520 4.015965 -2.321306 33 6 0 -1.580932 3.738797 -3.820000 34 1 0 -1.197685 3.476636 -4.814891 35 1 0 -2.488314 3.147810 -3.645948 36 1 0 -1.867851 4.800332 -3.835498 37 35 0 -4.170577 -1.963426 -1.927858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532984 0.000000 3 C 2.563463 1.532450 0.000000 4 H 3.517025 2.187656 1.096757 0.000000 5 H 2.833828 2.183902 1.097300 1.771417 0.000000 6 H 2.831663 2.181864 1.097241 1.771499 1.769355 7 H 2.159513 1.100064 2.160426 2.504811 3.082240 8 H 2.164288 1.100123 2.163360 2.504661 2.533989 9 C 1.535286 2.565763 3.938262 4.748116 4.265861 10 H 2.173093 2.854982 4.270291 4.966061 4.475836 11 H 2.157912 2.735556 4.181919 4.845454 4.750301 12 C 2.540901 3.916158 5.101055 6.032051 5.294265 13 C 3.881790 5.116557 6.421546 7.287238 6.660635 14 H 4.669985 6.019552 7.230900 8.156762 7.386246 15 C 4.580533 5.538236 6.948080 7.684051 7.386942 16 H 4.744019 5.697956 7.014566 7.758280 7.542245 17 H 5.612784 6.562871 7.996460 8.717098 8.406401 18 H 4.327813 5.021311 6.502830 7.123397 7.016162 19 H 2.750479 4.229377 5.222114 6.222309 5.189000 20 H 1.097999 2.180542 2.814830 3.823407 3.170897 21 H 1.101710 2.161259 2.792771 3.798805 2.616063 22 H 2.750664 4.130021 5.122000 6.089479 5.413754 23 O 3.320389 4.561202 5.207747 6.184798 5.539439 24 C 4.349457 5.366053 6.010207 6.877210 6.514070 25 C 4.286099 4.957635 5.743739 6.439916 6.464130 26 H 5.345105 5.895408 6.623848 7.233375 7.406426 27 H 4.105565 4.811006 5.850108 6.534193 6.561822 28 H 3.790723 4.204242 4.848865 5.473273 5.648832 29 C 5.187067 6.043495 6.332914 7.154715 6.818660 30 H 5.652287 6.648859 6.857393 7.748843 7.194618 31 H 6.091401 6.830415 7.125235 7.860536 7.701279 32 H 4.779244 5.447593 5.530316 6.302402 6.036316 33 C 5.519302 6.662514 7.442319 8.330805 7.895683 34 H 5.944927 7.204110 7.882382 8.836029 8.210186 35 H 5.399557 6.587768 7.556295 8.442213 7.998561 36 H 6.398717 7.419711 8.179819 9.001776 8.719049 37 Br 5.043500 6.046831 7.402132 8.160220 7.450949 6 7 8 9 10 6 H 0.000000 7 H 2.523813 0.000000 8 H 3.082790 1.755781 0.000000 9 C 4.261261 2.788629 2.793305 0.000000 10 H 4.826547 3.197621 2.638404 1.102211 0.000000 11 H 4.431891 2.504132 3.023629 1.100249 1.760094 12 C 5.230829 4.165160 4.244521 1.528619 2.169634 13 C 6.584731 5.213952 5.307653 2.562651 2.861654 14 H 7.324049 6.180101 6.253337 3.508922 3.817136 15 C 7.094408 5.340170 5.716821 3.149481 3.440929 16 H 6.997722 5.377960 6.061993 3.507272 4.071193 17 H 8.175136 6.369650 6.657892 4.143446 4.272117 18 H 6.753698 4.724680 5.084564 2.863729 2.995087 19 H 5.371998 4.718934 4.513760 2.181143 2.588969 20 H 2.639557 2.533099 3.082843 2.146779 3.061487 21 H 3.157521 3.067304 2.515880 2.162153 2.479105 22 H 4.984251 4.243213 4.738781 2.223775 3.174719 23 O 4.765586 4.608274 5.402891 3.355736 4.405637 24 C 5.450735 5.148083 6.258016 4.257474 5.332180 25 C 5.258907 4.441539 5.809580 4.060563 5.095244 26 H 6.077866 5.266278 6.746049 5.095901 6.096514 27 H 5.562859 4.276640 5.503991 3.508343 4.443617 28 H 4.314596 3.621363 5.129214 3.882094 4.913650 29 C 5.547549 5.839785 7.054165 5.464283 6.562466 30 H 6.065606 6.594763 7.643920 5.972468 7.043514 31 H 6.305880 6.487842 7.844957 6.285962 7.383689 32 H 4.654717 5.261703 6.511822 5.336219 6.426303 33 C 6.952300 6.450179 7.452505 5.098018 6.073625 34 H 7.362897 7.130760 7.999943 5.624906 6.575321 35 H 7.215943 6.381923 7.250018 4.688655 5.555568 36 H 7.632491 7.080271 8.233529 5.966562 6.944020 37 Br 7.865890 6.324908 5.802027 3.712266 3.215064 11 12 13 14 15 11 H 0.000000 12 C 2.164519 0.000000 13 C 2.825839 1.440174 0.000000 14 H 3.859508 2.130189 1.087912 0.000000 15 C 2.853150 2.566415 1.507250 2.182305 0.000000 16 H 3.051335 2.882530 2.128645 2.608583 1.100399 17 H 3.884864 3.475505 2.161581 2.458003 1.091828 18 H 2.333189 2.850327 2.169196 3.084016 1.093516 19 H 3.083552 1.098120 2.094472 2.374713 3.485957 20 H 2.546071 2.678717 4.050472 4.713750 4.722512 21 H 3.063194 2.820138 4.190179 4.831538 5.160400 22 H 2.539755 1.257440 2.169922 2.579203 2.970826 23 O 3.530887 2.680892 3.552137 3.763362 4.166164 24 C 4.095514 3.675048 4.216902 4.405617 4.397569 25 C 3.513105 3.927293 4.372860 4.854793 4.103637 26 H 4.447110 4.956296 5.238612 5.658673 4.758199 27 H 2.833244 3.380617 3.587821 4.177277 3.095614 28 H 3.321314 4.114275 4.826892 5.446349 4.656954 29 C 5.343659 5.010497 5.706017 5.840429 5.946407 30 H 6.020740 5.322788 6.014526 5.975125 6.449053 31 H 6.016318 5.870245 6.422686 6.553938 6.451274 32 H 5.236905 5.151076 6.061156 6.333183 6.357414 33 C 4.939874 4.157221 4.213703 4.088421 4.272689 34 H 5.653326 4.512634 4.607704 4.262973 4.936982 35 H 4.515953 3.638073 3.376276 3.212119 3.324557 36 H 5.657848 5.133829 5.084473 4.980334 4.883864 37 Br 4.157548 3.175668 2.366603 2.631812 3.029964 16 17 18 19 20 16 H 0.000000 17 H 1.776571 0.000000 18 H 1.772219 1.775231 0.000000 19 H 3.854453 4.253992 3.843341 0.000000 20 H 4.644391 5.789828 4.632924 2.909669 0.000000 21 H 5.436636 6.122421 5.011286 2.586977 1.756099 22 H 2.801063 3.929184 3.389512 1.829059 2.362948 23 O 3.682348 5.097275 4.596608 2.984456 2.467468 24 C 3.603359 5.254823 4.843923 4.198502 3.464248 25 C 3.240116 5.004663 4.256587 4.739536 3.561826 26 H 3.775020 5.535855 4.913692 5.789762 4.616180 27 H 2.252741 3.993174 3.196742 4.342166 3.628246 28 H 3.956117 5.648445 4.601350 4.882416 3.046903 29 C 5.133766 6.801273 6.347882 5.368572 4.143357 30 H 5.694302 7.248741 6.971227 5.483164 4.604222 31 H 5.523270 7.241260 6.839703 6.328556 5.071608 32 H 5.633956 7.304979 6.607267 5.474448 3.697321 33 C 3.379969 4.866596 4.988161 4.654948 4.762540 34 H 4.173781 5.464054 5.749573 4.769099 5.156121 35 H 2.464864 3.817722 4.147175 4.227673 4.829615 36 H 3.872126 5.380581 5.552161 5.711284 5.619057 37 Br 4.068433 3.012760 3.208718 3.292215 5.622901 21 22 23 24 25 21 H 0.000000 22 H 3.184927 0.000000 23 O 3.760174 1.454812 0.000000 24 C 4.976357 2.443861 1.385539 0.000000 25 C 5.174316 2.939830 2.438442 1.552554 0.000000 26 H 6.257144 3.975707 3.395054 2.224005 1.099382 27 H 5.024803 2.651505 2.728963 2.189496 1.097434 28 H 4.742195 3.224638 2.697356 2.186243 1.098173 29 C 5.736087 3.764045 2.387577 1.551505 2.508093 30 H 6.020263 4.086524 2.668171 2.187412 3.474025 31 H 6.726972 4.632180 3.356865 2.222318 2.747643 32 H 5.330456 3.979648 2.625115 2.180794 2.772494 33 C 6.065808 3.059119 2.426870 1.552642 2.523869 34 H 6.320047 3.433101 2.691454 2.184550 3.483769 35 H 5.946144 2.772772 2.705743 2.190269 2.795932 36 H 7.029903 4.058928 3.387947 2.225588 2.775863 37 Br 5.045854 4.311746 5.746108 6.556433 6.629631 26 27 28 29 30 26 H 0.000000 27 H 1.777181 0.000000 28 H 1.777794 1.771926 0.000000 29 C 2.769469 3.475067 2.754755 0.000000 30 H 3.773729 4.333402 3.774205 1.097532 0.000000 31 H 2.552410 3.768098 3.084480 1.099537 1.779282 32 H 3.147517 3.776172 2.564974 1.097694 1.772219 33 C 2.789134 2.779187 3.485436 2.514922 2.743362 34 H 3.791719 3.793646 4.333468 2.747135 2.517600 35 H 3.167684 2.602073 3.799652 3.480222 3.750765 36 H 2.588784 3.121859 3.791727 2.792750 3.115739 37 Br 7.493516 5.763255 6.949777 8.013442 8.270400 31 32 33 34 35 31 H 0.000000 32 H 1.780800 0.000000 33 C 2.800572 3.475466 0.000000 34 H 3.139466 3.744004 1.097914 0.000000 35 H 3.815311 4.330819 1.096768 1.772083 0.000000 36 H 2.629247 3.812957 1.099737 1.777780 1.775313 37 Br 8.772727 8.279336 6.542309 6.838664 5.648590 36 37 36 H 0.000000 37 Br 7.395273 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739133 2.266858 -0.346659 2 6 0 -1.063230 3.480956 0.531389 3 6 0 -2.100267 4.423703 -0.088438 4 1 0 -2.308336 5.279400 0.565294 5 1 0 -1.753255 4.817229 -1.052173 6 1 0 -3.049117 3.902733 -0.267917 7 1 0 -1.430036 3.131284 1.507772 8 1 0 -0.138862 4.039921 0.739649 9 6 0 0.296059 1.319799 0.276687 10 1 0 1.264973 1.836018 0.374637 11 1 0 -0.021902 1.071007 1.300187 12 6 0 0.465117 0.037684 -0.538345 13 6 0 1.351247 -0.991316 -0.058728 14 1 0 1.523751 -1.796259 -0.769968 15 6 0 1.299950 -1.456386 1.374060 16 1 0 0.331404 -1.949895 1.545072 17 1 0 2.093100 -2.174657 1.591057 18 1 0 1.379357 -0.624194 2.078991 19 1 0 0.671814 0.261798 -1.593294 20 1 0 -1.646014 1.686353 -0.561555 21 1 0 -0.365233 2.616272 -1.322300 22 1 0 -0.682846 -0.470914 -0.606639 23 8 0 -2.075423 -0.711923 -0.951784 24 6 0 -2.828803 -1.541984 -0.137454 25 6 0 -2.787637 -1.094693 1.348701 26 1 0 -3.409066 -1.723926 2.001796 27 1 0 -1.757846 -1.127152 1.726642 28 1 0 -3.141981 -0.059119 1.438201 29 6 0 -4.306376 -1.489769 -0.607795 30 1 0 -4.387330 -1.851942 -1.640681 31 1 0 -4.975438 -2.094763 0.020949 32 1 0 -4.662412 -0.451572 -0.589941 33 6 0 -2.341657 -3.013369 -0.229177 34 1 0 -2.409189 -3.363881 -1.267443 35 1 0 -1.291977 -3.087348 0.080016 36 1 0 -2.927456 -3.699533 0.399662 37 35 0 3.606447 -0.289154 -0.206548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5199581 0.2620830 0.1888093 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1136.7601203836 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999139 0.001072 -0.001387 -0.041456 Ang= 4.76 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= 20436300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 944. Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 1809 933. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2610. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1214 945. Error on total polarization charges = 0.01055 SCF Done: E(RB3LYP) = -3080.64294138 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0068 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 0.000520133 -0.000799383 -0.000487308 2 6 -0.000083593 0.000181307 -0.000005117 3 6 0.000031116 -0.000017210 0.000010821 4 1 0.000050570 -0.000045344 -0.000026831 5 1 -0.000016506 -0.000082675 -0.000041277 6 1 -0.000026312 -0.000079631 -0.000087578 7 1 0.000057708 0.000027733 0.000010810 8 1 0.000068440 -0.000058782 0.000039190 9 6 -0.000639427 -0.000203062 0.000831060 10 1 -0.000583937 -0.000026002 -0.000495543 11 1 0.000668914 -0.000083979 -0.000314509 12 6 0.000600488 -0.000127824 0.000037176 13 6 -0.000185065 0.000879263 -0.000768138 14 1 -0.000222860 0.000006423 0.000199112 15 6 -0.000111491 0.000190305 0.000734620 16 1 -0.000184476 -0.000292985 0.000008198 17 1 -0.000053623 0.000163625 -0.000125932 18 1 -0.000178357 0.000005102 -0.000337039 19 1 0.000699282 0.000340992 0.000292915 20 1 -0.000407399 0.000469751 0.001035094 21 1 -0.000078076 -0.000283024 0.000292142 22 1 -0.000278075 0.000140041 -0.001416342 23 8 0.000604435 0.000587237 -0.000835634 24 6 0.000244164 0.000561339 0.001018166 25 6 -0.000180265 -0.000360659 0.000202850 26 1 -0.000237688 -0.000015398 -0.000099733 27 1 0.000322941 0.000506739 0.000218547 28 1 -0.000385643 -0.000126098 -0.000570131 29 6 0.000392898 -0.000387788 0.000023550 30 1 0.000038592 -0.000373725 0.000127036 31 1 0.000013122 -0.000010967 -0.000257295 32 1 -0.000419561 0.000278663 0.000084527 33 6 0.000465105 0.000688820 -0.000202639 34 1 -0.000225022 -0.000399719 0.000216773 35 1 -0.000370217 -0.000112573 0.000203294 36 1 0.000068702 -0.000010633 -0.000087284 37 35 0.000020984 -0.001129878 0.000572450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416342 RMS 0.000405775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002222363 RMS 0.000463347 Search for a saddle point. Step number 42 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 20 22 23 24 27 28 29 31 32 33 34 35 36 38 39 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 --- -0.03134 0.00127 0.00187 0.00209 0.00280 Eigenvalues --- 0.00323 0.00462 0.00589 0.00719 0.00960 Eigenvalues --- 0.01145 0.01930 0.02108 0.02790 0.03062 Eigenvalues --- 0.03356 0.03463 0.03724 0.03904 0.03980 Eigenvalues --- 0.04025 0.04067 0.04184 0.04449 0.04550 Eigenvalues --- 0.04581 0.04586 0.04632 0.04717 0.04723 Eigenvalues --- 0.04817 0.04833 0.04877 0.05327 0.06034 Eigenvalues --- 0.06347 0.06481 0.06662 0.06827 0.07158 Eigenvalues --- 0.07438 0.07587 0.07775 0.08512 0.09792 Eigenvalues --- 0.09985 0.11134 0.11508 0.11750 0.11972 Eigenvalues --- 0.12243 0.12381 0.12494 0.12539 0.12848 Eigenvalues --- 0.13322 0.13570 0.13662 0.14153 0.14416 Eigenvalues --- 0.14591 0.15730 0.16124 0.16329 0.17363 Eigenvalues --- 0.17793 0.18007 0.18494 0.20250 0.21968 Eigenvalues --- 0.22848 0.24328 0.24459 0.25705 0.27864 Eigenvalues --- 0.28467 0.29561 0.31383 0.31946 0.32294 Eigenvalues --- 0.32451 0.32662 0.32713 0.32747 0.32929 Eigenvalues --- 0.32979 0.33072 0.33156 0.33268 0.33328 Eigenvalues --- 0.33399 0.33462 0.33499 0.33619 0.33731 Eigenvalues --- 0.33822 0.33932 0.34053 0.34206 0.34287 Eigenvalues --- 0.34481 0.38704 0.44758 0.76065 1.63951 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 -0.69632 0.40102 0.39569 -0.12777 -0.11365 R14 D61 A44 D44 D47 1 -0.10276 -0.10254 -0.10054 -0.09942 0.09252 RFO step: Lambda0=1.060028652D-06 Lambda=-7.14716637D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06372172 RMS(Int)= 0.00087636 Iteration 2 RMS(Cart)= 0.00144182 RMS(Int)= 0.00003214 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00003214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89692 -0.00010 0.00000 0.00028 0.00028 2.89720 R2 2.90127 0.00027 0.00000 -0.00107 -0.00107 2.90020 R3 2.07492 -0.00031 0.00000 -0.00023 -0.00023 2.07469 R4 2.08193 0.00008 0.00000 -0.00050 -0.00050 2.08143 R5 2.89591 0.00006 0.00000 0.00036 0.00036 2.89627 R6 2.07882 0.00001 0.00000 -0.00021 -0.00021 2.07861 R7 2.07893 0.00003 0.00000 -0.00008 -0.00008 2.07885 R8 2.07257 -0.00002 0.00000 -0.00013 -0.00013 2.07244 R9 2.07360 0.00008 0.00000 0.00017 0.00017 2.07377 R10 2.07349 -0.00003 0.00000 -0.00007 -0.00007 2.07341 R11 2.08288 0.00006 0.00000 -0.00055 -0.00055 2.08233 R12 2.07917 -0.00049 0.00000 -0.00123 -0.00123 2.07794 R13 2.88867 0.00070 0.00000 0.00258 0.00258 2.89125 R14 2.72153 0.00080 0.00000 0.00261 0.00261 2.72414 R15 2.07515 -0.00008 0.00000 -0.00007 -0.00007 2.07507 R16 2.37622 0.00125 0.00000 -0.00595 -0.00595 2.37027 R17 2.05586 -0.00017 0.00000 -0.00043 -0.00043 2.05543 R18 2.84829 0.00029 0.00000 0.00396 0.00395 2.85224 R19 4.47223 0.00090 0.00000 0.01679 0.01685 4.48908 R20 2.07945 -0.00033 0.00000 -0.00014 -0.00014 2.07931 R21 2.06326 0.00007 0.00000 0.00030 0.00030 2.06355 R22 2.06645 -0.00023 0.00000 -0.00102 -0.00096 2.06549 R23 6.06360 0.00021 0.00000 -0.02671 -0.02678 6.03682 R24 2.74920 0.00074 0.00000 0.01639 0.01639 2.76559 R25 2.61829 0.00026 0.00000 -0.00055 -0.00055 2.61774 R26 2.93390 -0.00008 0.00000 -0.00098 -0.00098 2.93292 R27 2.93192 -0.00025 0.00000 -0.00011 -0.00011 2.93181 R28 2.93407 0.00001 0.00000 0.00042 0.00042 2.93448 R29 2.07753 0.00003 0.00000 0.00026 0.00026 2.07779 R30 2.07385 -0.00048 0.00000 -0.00041 -0.00041 2.07344 R31 2.07525 -0.00064 0.00000 -0.00142 -0.00142 2.07382 R32 2.07404 -0.00000 0.00000 -0.00043 -0.00043 2.07361 R33 2.07782 -0.00003 0.00000 0.00017 0.00017 2.07799 R34 2.07434 -0.00032 0.00000 -0.00064 -0.00064 2.07370 R35 2.07476 -0.00018 0.00000 -0.00084 -0.00084 2.07392 R36 2.07259 0.00041 0.00000 0.00174 0.00174 2.07433 R37 2.07820 -0.00003 0.00000 -0.00018 -0.00018 2.07802 A1 1.98072 0.00108 0.00000 0.00341 0.00340 1.98412 A2 1.93499 -0.00064 0.00000 -0.00607 -0.00607 1.92893 A3 1.90477 -0.00048 0.00000 -0.00138 -0.00138 1.90339 A4 1.88624 -0.00023 0.00000 -0.00329 -0.00329 1.88295 A5 1.90325 -0.00032 0.00000 0.00095 0.00095 1.90420 A6 1.84904 0.00057 0.00000 0.00673 0.00673 1.85577 A7 1.98081 -0.00067 0.00000 -0.00362 -0.00362 1.97719 A8 1.90406 0.00020 0.00000 0.00171 0.00171 1.90577 A9 1.91048 0.00028 0.00000 0.00029 0.00028 1.91077 A10 1.90593 0.00027 0.00000 0.00154 0.00154 1.90747 A11 1.90986 0.00004 0.00000 -0.00077 -0.00077 1.90908 A12 1.84799 -0.00008 0.00000 0.00119 0.00119 1.84918 A13 1.94687 0.00014 0.00000 0.00115 0.00115 1.94802 A14 1.94105 -0.00011 0.00000 -0.00147 -0.00147 1.93958 A15 1.93828 -0.00004 0.00000 0.00006 0.00005 1.93833 A16 1.87936 -0.00002 0.00000 -0.00009 -0.00009 1.87928 A17 1.87956 0.00002 0.00000 0.00070 0.00070 1.88026 A18 1.87558 0.00001 0.00000 -0.00034 -0.00034 1.87524 A19 1.91760 -0.00007 0.00000 0.00366 0.00364 1.92125 A20 1.89898 -0.00032 0.00000 -0.00200 -0.00201 1.89697 A21 1.95571 0.00098 0.00000 0.00071 0.00072 1.95643 A22 1.85175 0.00029 0.00000 0.00444 0.00445 1.85620 A23 1.92089 -0.00102 0.00000 -0.01030 -0.01029 1.91059 A24 1.91590 0.00010 0.00000 0.00380 0.00380 1.91970 A25 2.08261 -0.00208 0.00000 -0.01143 -0.01157 2.07105 A26 1.94106 -0.00007 0.00000 -0.00554 -0.00554 1.93551 A27 1.84132 0.00200 0.00000 0.01581 0.01586 1.85718 A28 1.92830 0.00101 0.00000 0.00350 0.00346 1.93176 A29 1.86588 0.00018 0.00000 0.00725 0.00730 1.87318 A30 1.77441 -0.00079 0.00000 -0.00753 -0.00750 1.76691 A31 1.99160 0.00006 0.00000 0.00652 0.00654 1.99815 A32 2.11308 0.00058 0.00000 -0.00220 -0.00232 2.11077 A33 1.93215 -0.00099 0.00000 -0.01140 -0.01138 1.92077 A34 1.98075 -0.00029 0.00000 0.00149 0.00153 1.98228 A35 1.59839 0.00039 0.00000 0.00704 0.00705 1.60544 A36 1.75519 0.00006 0.00000 -0.00243 -0.00249 1.75270 A37 1.89238 0.00012 0.00000 -0.00063 -0.00059 1.89179 A38 1.94678 -0.00001 0.00000 0.00015 0.00010 1.94688 A39 1.95574 -0.00011 0.00000 -0.00104 -0.00103 1.95471 A40 1.88964 -0.00012 0.00000 -0.00047 -0.00047 1.88917 A41 1.88077 0.00004 0.00000 0.00102 0.00099 1.88176 A42 1.89629 0.00007 0.00000 0.00101 0.00104 1.89732 A43 1.23522 0.00044 0.00000 0.01790 0.01789 1.25312 A44 2.07179 0.00222 0.00000 0.01365 0.01365 2.08544 A45 1.95582 0.00073 0.00000 0.00364 0.00365 1.95947 A46 1.89600 -0.00076 0.00000 -0.00475 -0.00476 1.89124 A47 1.94165 -0.00007 0.00000 -0.00161 -0.00161 1.94004 A48 1.88151 0.00023 0.00000 0.00468 0.00468 1.88620 A49 1.89785 -0.00049 0.00000 -0.00244 -0.00244 1.89541 A50 1.88892 0.00036 0.00000 0.00062 0.00062 1.88954 A51 1.97009 -0.00010 0.00000 -0.00062 -0.00062 1.96947 A52 1.92412 0.00063 0.00000 0.00199 0.00199 1.92611 A53 1.91892 -0.00036 0.00000 -0.00092 -0.00092 1.91800 A54 1.88483 -0.00031 0.00000 -0.00245 -0.00245 1.88238 A55 1.88486 0.00027 0.00000 0.00182 0.00182 1.88668 A56 1.87822 -0.00014 0.00000 0.00019 0.00019 1.87840 A57 1.92243 -0.00030 0.00000 -0.00589 -0.00589 1.91654 A58 1.96886 0.00019 0.00000 0.00257 0.00257 1.97143 A59 1.91324 -0.00015 0.00000 0.00259 0.00259 1.91583 A60 1.88777 0.00010 0.00000 0.00136 0.00137 1.88914 A61 1.87914 0.00018 0.00000 0.00030 0.00030 1.87945 A62 1.88992 -0.00002 0.00000 -0.00097 -0.00097 1.88895 A63 1.91677 -0.00000 0.00000 -0.00243 -0.00243 1.91434 A64 1.92575 -0.00014 0.00000 -0.00125 -0.00125 1.92450 A65 1.97183 0.00011 0.00000 0.00254 0.00254 1.97437 A66 1.87961 -0.00006 0.00000 -0.00120 -0.00121 1.87840 A67 1.88471 0.00009 0.00000 0.00288 0.00288 1.88759 A68 1.88233 -0.00001 0.00000 -0.00058 -0.00058 1.88174 A69 0.74236 -0.00005 0.00000 0.00433 0.00430 0.74666 A70 2.91909 -0.00023 0.00000 -0.01931 -0.01932 2.89977 A71 2.93210 -0.00140 0.00000 -0.00391 -0.00384 2.92827 D1 -3.13795 -0.00017 0.00000 -0.00465 -0.00465 3.14059 D2 -1.00859 -0.00014 0.00000 -0.00389 -0.00389 -1.01248 D3 1.00610 0.00004 0.00000 -0.00135 -0.00135 1.00475 D4 -1.01131 -0.00018 0.00000 -0.01105 -0.01105 -1.02236 D5 1.11804 -0.00015 0.00000 -0.01028 -0.01028 1.10776 D6 3.13274 0.00003 0.00000 -0.00774 -0.00774 3.12499 D7 1.01888 -0.00014 0.00000 -0.00718 -0.00718 1.01170 D8 -3.13496 -0.00011 0.00000 -0.00641 -0.00641 -3.14137 D9 -1.12026 0.00007 0.00000 -0.00388 -0.00388 -1.12414 D10 -1.12560 -0.00016 0.00000 0.02732 0.02731 -1.09829 D11 0.89469 -0.00003 0.00000 0.03353 0.03352 0.92821 D12 3.01646 0.00052 0.00000 0.03740 0.03740 3.05386 D13 3.00401 0.00010 0.00000 0.03522 0.03522 3.03923 D14 -1.25888 0.00023 0.00000 0.04143 0.04143 -1.21745 D15 0.86289 0.00078 0.00000 0.04531 0.04531 0.90820 D16 1.00161 -0.00028 0.00000 0.02854 0.02854 1.03015 D17 3.02190 -0.00015 0.00000 0.03475 0.03475 3.05665 D18 -1.13951 0.00040 0.00000 0.03863 0.03863 -1.10088 D19 3.14109 0.00004 0.00000 0.00200 0.00200 -3.14009 D20 -1.04363 0.00003 0.00000 0.00166 0.00166 -1.04196 D21 1.04427 -0.00005 0.00000 0.00030 0.00030 1.04457 D22 1.01279 0.00004 0.00000 0.00114 0.00114 1.01393 D23 3.11125 0.00004 0.00000 0.00081 0.00081 3.11206 D24 -1.08404 -0.00005 0.00000 -0.00056 -0.00056 -1.08460 D25 -1.00261 -0.00004 0.00000 -0.00072 -0.00071 -1.00332 D26 1.09586 -0.00004 0.00000 -0.00105 -0.00105 1.09481 D27 -3.09943 -0.00013 0.00000 -0.00242 -0.00241 -3.10185 D28 -3.08877 -0.00089 0.00000 -0.07274 -0.07268 3.12173 D29 0.91788 -0.00030 0.00000 -0.06081 -0.06084 0.85703 D30 -0.99213 -0.00038 0.00000 -0.05778 -0.05779 -1.04992 D31 1.05516 -0.00075 0.00000 -0.07056 -0.07052 0.98464 D32 -1.22138 -0.00016 0.00000 -0.05864 -0.05868 -1.28006 D33 -3.13139 -0.00024 0.00000 -0.05561 -0.05563 3.09617 D34 -0.97674 -0.00056 0.00000 -0.07218 -0.07212 -1.04887 D35 3.02990 0.00003 0.00000 -0.06026 -0.06028 2.96962 D36 1.11989 -0.00005 0.00000 -0.05722 -0.05723 1.06266 D37 -2.98966 0.00099 0.00000 0.01679 0.01680 -2.97286 D38 0.82892 0.00060 0.00000 0.00733 0.00732 0.83624 D39 -1.21602 0.00096 0.00000 0.02223 0.02218 -1.19383 D40 -0.70745 -0.00006 0.00000 0.00099 0.00100 -0.70646 D41 3.11113 -0.00045 0.00000 -0.00847 -0.00848 3.10265 D42 1.06619 -0.00009 0.00000 0.00643 0.00638 1.07258 D43 1.20936 -0.00042 0.00000 -0.00247 -0.00242 1.20695 D44 -1.25524 -0.00081 0.00000 -0.01194 -0.01190 -1.26713 D45 2.98301 -0.00045 0.00000 0.00296 0.00297 2.98598 D46 -1.57521 -0.00010 0.00000 0.01278 0.01262 -1.56259 D47 0.71791 -0.00054 0.00000 0.01913 0.01932 0.73724 D48 2.73580 -0.00004 0.00000 0.02027 0.02024 2.75604 D49 1.14926 0.00050 0.00000 -0.00737 -0.00736 1.14190 D50 -3.05478 0.00043 0.00000 -0.00827 -0.00826 -3.06303 D51 -0.92434 0.00044 0.00000 -0.00760 -0.00758 -0.93193 D52 -1.31917 -0.00001 0.00000 -0.01858 -0.01855 -1.33773 D53 0.75998 -0.00008 0.00000 -0.01947 -0.01945 0.74053 D54 2.89041 -0.00007 0.00000 -0.01881 -0.01878 2.87163 D55 -3.00186 -0.00040 0.00000 -0.02566 -0.02564 -3.02750 D56 -0.92271 -0.00047 0.00000 -0.02656 -0.02653 -0.94924 D57 1.20772 -0.00046 0.00000 -0.02589 -0.02586 1.18187 D58 1.80259 0.00030 0.00000 -0.00549 -0.00538 1.79721 D59 -2.44606 0.00032 0.00000 0.00219 0.00226 -2.44380 D60 -0.45200 0.00011 0.00000 0.00496 0.00506 -0.44693 D61 -0.80067 0.00018 0.00000 0.00770 0.00780 -0.79287 D62 -2.88111 0.00007 0.00000 0.00843 0.00850 -2.87261 D63 1.35834 0.00015 0.00000 0.00790 0.00797 1.36631 D64 0.67740 -0.00014 0.00000 -0.01136 -0.01132 0.66607 D65 0.93823 -0.00005 0.00000 0.02339 0.02339 0.96161 D66 3.01514 0.00020 0.00000 0.02832 0.02831 3.04345 D67 -1.19057 0.00012 0.00000 0.02511 0.02512 -1.16546 D68 3.10713 -0.00012 0.00000 0.00037 0.00038 3.10751 D69 -1.06662 -0.00014 0.00000 -0.00177 -0.00177 -1.06839 D70 1.00135 -0.00014 0.00000 -0.00089 -0.00089 1.00046 D71 1.02171 0.00022 0.00000 0.00102 0.00102 1.02272 D72 3.13114 0.00020 0.00000 -0.00112 -0.00113 3.13001 D73 -1.08407 0.00020 0.00000 -0.00024 -0.00025 -1.08432 D74 -1.02241 -0.00007 0.00000 -0.00096 -0.00096 -1.02336 D75 1.08703 -0.00009 0.00000 -0.00310 -0.00310 1.08392 D76 -3.12819 -0.00009 0.00000 -0.00222 -0.00222 -3.13041 D77 1.07225 -0.00054 0.00000 -0.04795 -0.04795 1.02430 D78 -3.09978 -0.00050 0.00000 -0.04864 -0.04864 3.13477 D79 -0.99236 -0.00049 0.00000 -0.04634 -0.04634 -1.03869 D80 -3.08793 0.00004 0.00000 -0.04355 -0.04356 -3.13149 D81 -0.97678 0.00008 0.00000 -0.04425 -0.04425 -1.02103 D82 1.13064 0.00009 0.00000 -0.04195 -0.04195 1.08869 D83 -1.03804 -0.00022 0.00000 -0.04359 -0.04359 -1.08162 D84 1.07312 -0.00018 0.00000 -0.04428 -0.04428 1.02884 D85 -3.10264 -0.00017 0.00000 -0.04198 -0.04198 3.13856 D86 -1.02653 0.00070 0.00000 0.03757 0.03757 -0.98896 D87 1.04283 0.00055 0.00000 0.03382 0.03382 1.07665 D88 -3.13178 0.00052 0.00000 0.03391 0.03391 -3.09787 D89 3.09456 0.00017 0.00000 0.03574 0.03573 3.13029 D90 -1.11927 0.00001 0.00000 0.03199 0.03199 -1.08728 D91 0.98931 -0.00002 0.00000 0.03208 0.03208 1.02138 D92 1.05517 -0.00004 0.00000 0.03116 0.03116 1.08634 D93 3.12453 -0.00019 0.00000 0.02742 0.02742 -3.13124 D94 -1.05007 -0.00022 0.00000 0.02751 0.02750 -1.02257 Item Value Threshold Converged? Maximum Force 0.002222 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.252053 0.001800 NO RMS Displacement 0.063874 0.001200 NO Predicted change in Energy=-3.878560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212842 -0.096364 -0.245674 2 6 0 0.626855 -0.091176 1.230489 3 6 0 2.145378 -0.132066 1.433976 4 1 0 2.410576 -0.128908 2.498111 5 1 0 2.580554 -1.033816 0.984827 6 1 0 2.629278 0.734595 0.966436 7 1 0 0.219065 0.806964 1.717260 8 1 0 0.166531 -0.948501 1.743595 9 6 0 -1.306333 -0.056992 -0.459955 10 1 0 -1.771749 -0.961387 -0.036055 11 1 0 -1.719112 0.794880 0.099546 12 6 0 -1.675906 0.060819 -1.939949 13 6 0 -3.070366 0.084500 -2.304638 14 1 0 -3.258409 0.003086 -3.372846 15 6 0 -4.044864 0.986536 -1.587146 16 1 0 -3.771320 2.031131 -1.798582 17 1 0 -5.068667 0.825005 -1.930897 18 1 0 -4.012331 0.845011 -0.503827 19 1 0 -1.130646 -0.679763 -2.539959 20 1 0 0.649814 0.762990 -0.770935 21 1 0 0.622084 -0.996573 -0.730781 22 1 0 -1.164693 1.130778 -2.348722 23 8 0 -0.177551 2.125954 -2.769396 24 6 0 -0.517654 3.468787 -2.762886 25 6 0 -1.031597 3.938634 -1.375830 26 1 0 -1.272015 5.011251 -1.350643 27 1 0 -1.936372 3.384463 -1.096250 28 1 0 -0.271172 3.741612 -0.609498 29 6 0 0.748035 4.295165 -3.112335 30 1 0 1.130229 3.992275 -4.095322 31 1 0 0.560221 5.378398 -3.134937 32 1 0 1.535293 4.098614 -2.373565 33 6 0 -1.607953 3.775938 -3.825094 34 1 0 -1.257614 3.460764 -4.816240 35 1 0 -2.524510 3.214424 -3.602503 36 1 0 -1.871137 4.842313 -3.877904 37 35 0 -4.057981 -2.034936 -1.885478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533131 0.000000 3 C 2.560702 1.532641 0.000000 4 H 3.515601 2.188595 1.096688 0.000000 5 H 2.828252 2.183084 1.097391 1.771379 0.000000 6 H 2.828227 2.182044 1.097203 1.771863 1.769178 7 H 2.160821 1.099952 2.161645 2.507649 3.082460 8 H 2.164595 1.100083 2.162929 2.505347 2.531899 9 C 1.534718 2.568265 3.937883 4.750867 4.260220 10 H 2.175041 2.848631 4.265284 4.960530 4.471016 11 H 2.155444 2.750944 4.192161 4.864239 4.755521 12 C 2.542173 3.921414 5.101254 6.035869 5.279204 13 C 3.879625 5.118342 6.420912 7.290587 6.633558 14 H 4.673187 6.024521 7.233583 8.162288 7.359209 15 C 4.593504 5.561069 6.978363 7.720508 7.388709 16 H 4.776117 5.746599 7.080689 7.832188 7.582055 17 H 5.619897 6.578201 8.017531 8.744435 8.394477 18 H 4.336464 5.040471 6.528946 7.156388 7.015142 19 H 2.721958 4.201371 5.179234 6.182705 5.130543 20 H 1.097876 2.176195 2.810600 3.818695 3.168434 21 H 1.101447 2.160173 2.784595 3.791740 2.603901 22 H 2.797551 4.184921 5.182678 6.153142 5.461217 23 O 3.385302 4.643470 5.306881 6.287244 5.628986 24 C 4.424961 5.470857 6.137714 7.013988 6.627041 25 C 4.371165 5.077669 5.878671 6.587934 6.583737 26 H 5.432632 6.025174 6.773950 7.402407 7.539201 27 H 4.178367 4.905498 5.952202 6.645236 6.652420 28 H 3.885446 4.345373 5.002088 5.641802 5.786098 29 C 5.271593 6.173717 6.497837 7.335773 6.967274 30 H 5.690198 6.729949 6.972363 7.880152 7.291978 31 H 6.200123 6.998401 7.331637 8.092309 7.884839 32 H 4.886168 5.600786 5.724354 6.509324 6.221994 33 C 5.578733 6.745951 7.551014 8.448628 7.988283 34 H 5.975405 7.261572 7.972075 8.935384 8.281616 35 H 5.451854 6.649504 7.640221 8.529387 8.071730 36 H 6.475074 7.528277 8.312214 9.148752 8.831342 37 Br 4.968596 5.952743 7.288440 8.043073 7.301441 6 7 8 9 10 6 H 0.000000 7 H 2.525490 0.000000 8 H 3.082517 1.756448 0.000000 9 C 4.260309 2.795268 2.796381 0.000000 10 H 4.821865 3.188183 2.631396 1.101922 0.000000 11 H 4.434369 2.524613 3.049250 1.099597 1.762280 12 C 5.237906 4.186027 4.240495 1.529983 2.163078 13 C 6.603672 5.245757 5.285147 2.556303 2.815449 14 H 7.350465 6.216769 6.230064 3.507014 3.778167 15 C 7.150415 5.397447 5.707368 3.139914 3.371549 16 H 7.091825 5.457371 6.077161 3.496904 4.007486 17 H 8.225635 6.424133 6.637358 4.134821 4.201345 18 H 6.803296 4.779057 5.072522 2.852711 2.915835 19 H 5.332189 4.707014 4.483717 2.178331 2.599973 20 H 2.633922 2.525587 3.079874 2.143733 3.062269 21 H 3.147430 3.067258 2.516421 2.162164 2.492853 22 H 5.053855 4.307186 4.779395 2.235688 3.177122 23 O 4.875511 4.693306 5.471540 3.372376 4.420893 24 C 5.593462 5.263056 6.347354 4.284463 5.351150 25 C 5.399452 4.575884 5.920338 4.108446 5.133520 26 H 6.235282 5.413999 6.867486 5.146027 6.135983 27 H 5.667595 4.382379 5.591198 3.556042 4.476329 28 H 4.465236 3.777075 5.265528 3.939963 4.969785 29 C 5.731763 5.980998 7.170371 5.495163 6.591217 30 H 6.203307 6.690481 7.709275 5.962323 7.031208 31 H 6.532011 6.675194 7.999044 6.339008 7.431960 32 H 4.865083 5.413157 6.655665 5.385704 6.481056 33 C 7.082560 6.547556 7.515278 5.109451 6.068434 34 H 7.481929 7.204849 8.031266 5.599482 6.532222 35 H 7.320266 6.451585 7.290570 4.696992 5.542888 36 H 7.784260 7.208248 8.323872 6.000380 6.960791 37 Br 7.779663 6.272897 5.674242 3.676404 3.130453 11 12 13 14 15 11 H 0.000000 12 C 2.168007 0.000000 13 C 2.847916 1.441553 0.000000 14 H 3.879933 2.135613 1.087685 0.000000 15 C 2.879372 2.567758 1.509341 2.185042 0.000000 16 H 3.056593 2.879734 2.129977 2.618082 1.100323 17 H 3.917031 3.477771 2.163617 2.455973 1.091985 18 H 2.371798 2.852418 2.169930 3.083587 1.093009 19 H 3.080236 1.098081 2.098091 2.384818 3.489566 20 H 2.523998 2.696036 4.080726 4.756217 4.770343 21 H 3.062670 2.803734 4.156913 4.799797 5.142614 22 H 2.532633 1.254291 2.174449 2.589240 2.982648 23 O 3.518380 2.682878 3.570982 3.789777 4.201440 24 C 4.097169 3.692292 4.263769 4.460367 4.470475 25 C 3.540141 3.971248 4.457983 4.943208 4.223662 26 H 4.481153 5.001719 5.330764 5.754719 4.893154 27 H 2.860607 3.438936 3.692682 4.285369 3.230600 28 H 3.358944 4.158318 4.907489 5.525962 4.773572 29 C 5.353035 5.017934 5.741276 5.877193 6.020391 30 H 5.994915 5.289270 6.010179 5.974592 6.488991 31 H 6.055236 5.891087 6.472705 6.597918 6.549116 32 H 5.255672 5.177220 6.109824 6.383689 6.437518 33 C 4.929692 4.166593 4.251724 4.142819 4.327553 34 H 5.611138 4.472990 4.581852 4.247600 4.931289 35 H 4.495334 3.664620 3.432032 3.302127 3.366991 36 H 5.676700 5.162990 5.152678 5.059419 4.983941 37 Br 4.173546 3.173238 2.375518 2.646717 3.036192 16 17 18 19 20 16 H 0.000000 17 H 1.776333 0.000000 18 H 1.772387 1.775606 0.000000 19 H 3.856389 4.259494 3.843810 0.000000 20 H 4.712818 5.835271 4.670511 2.894999 0.000000 21 H 5.441432 6.094512 4.992068 2.538810 1.760240 22 H 2.812080 3.938159 3.405047 1.820930 2.432512 23 O 3.723795 5.130163 4.634561 2.972049 2.556569 24 C 3.685523 5.328557 4.919382 4.199514 3.556991 25 C 3.365021 5.128423 4.383568 4.763884 3.643865 26 H 3.915136 5.681190 5.058062 5.815677 4.698639 27 H 2.385752 4.130223 3.333075 4.387644 3.696797 28 H 4.073168 5.767899 4.732624 4.900400 3.121932 29 C 5.222678 6.875451 6.431870 5.348547 4.238874 30 H 5.757281 7.289901 7.017837 5.418362 4.659466 31 H 5.634917 7.339447 6.955758 6.317780 5.186378 32 H 5.724092 7.384088 6.697610 5.474285 3.805113 33 C 3.439660 4.926716 5.040058 4.661830 4.848015 34 H 4.179572 5.458622 5.746958 4.726683 5.223098 35 H 2.491756 3.869926 4.174868 4.270427 4.909546 36 H 3.979575 5.491247 5.652214 5.729898 5.713958 37 Br 4.077085 3.033613 3.194548 3.291524 5.588733 21 22 23 24 25 21 H 0.000000 22 H 3.214954 0.000000 23 O 3.813862 1.463486 0.000000 24 C 5.036655 2.460991 1.385248 0.000000 25 C 5.244713 2.974608 2.440744 1.552037 0.000000 26 H 6.329755 4.008211 3.396418 2.223215 1.099520 27 H 5.086525 2.691333 2.734358 2.190330 1.097218 28 H 4.823174 3.261860 2.698939 2.184551 1.097419 29 C 5.804322 3.775576 2.383231 1.551445 2.511902 30 H 6.038787 4.062689 2.636574 2.182875 3.474480 31 H 6.813520 4.651423 3.355044 2.224151 2.775115 32 H 5.430803 4.012305 2.642329 2.182393 2.758621 33 C 6.109394 3.061540 2.425489 1.552862 2.521419 34 H 6.331831 3.395013 2.671671 2.182629 3.480785 35 H 5.990020 2.786154 2.717913 2.190236 2.776931 36 H 7.086121 4.075898 3.387570 2.227500 2.789594 37 Br 4.930977 4.313636 5.757782 6.602631 6.715823 26 27 28 29 30 26 H 0.000000 27 H 1.775535 0.000000 28 H 1.778474 1.771263 0.000000 29 C 2.774336 3.478508 2.758513 0.000000 30 H 3.787130 4.332195 3.765332 1.097305 0.000000 31 H 2.583717 3.790119 3.122199 1.099627 1.780052 32 H 3.124141 3.767493 2.550039 1.097355 1.771957 33 C 2.785993 2.776275 3.482559 2.515611 2.759976 34 H 3.796653 3.782176 4.329967 2.760823 2.550299 35 H 3.141370 2.579947 3.783324 3.481065 3.768958 36 H 2.602793 3.141206 3.801829 2.783079 3.126985 37 Br 7.595815 5.873159 7.023998 8.041961 8.253981 31 32 33 34 35 31 H 0.000000 32 H 1.779972 0.000000 33 C 2.783015 3.477219 0.000000 34 H 3.131872 3.764816 1.097471 0.000000 35 H 3.796968 4.332906 1.097689 1.771684 0.000000 36 H 2.598248 3.797353 1.099640 1.779203 1.775602 37 Br 8.823064 8.315250 6.597803 6.828919 5.731971 36 37 36 H 0.000000 37 Br 7.486561 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582347 2.301341 -0.322016 2 6 0 -0.796031 3.550540 0.540731 3 6 0 -1.726852 4.581880 -0.106496 4 1 0 -1.859206 5.463531 0.532172 5 1 0 -1.328323 4.924990 -1.069676 6 1 0 -2.719344 4.153739 -0.294935 7 1 0 -1.207880 3.250615 1.515574 8 1 0 0.175917 4.019369 0.754501 9 6 0 0.349657 1.262892 0.317008 10 1 0 1.357729 1.688492 0.446959 11 1 0 -0.020748 1.030607 1.325946 12 6 0 0.440279 -0.018089 -0.514691 13 6 0 1.299121 -1.081074 -0.055856 14 1 0 1.442199 -1.886331 -0.772897 15 6 0 1.254752 -1.550318 1.378003 16 1 0 0.269331 -2.002795 1.564873 17 1 0 2.020009 -2.303339 1.577432 18 1 0 1.382902 -0.724967 2.083014 19 1 0 0.639036 0.213086 -1.569601 20 1 0 -1.541392 1.809833 -0.531744 21 1 0 -0.169773 2.604165 -1.297345 22 1 0 -0.723736 -0.480610 -0.580952 23 8 0 -2.134660 -0.644279 -0.933508 24 6 0 -2.949332 -1.432778 -0.137586 25 6 0 -2.930830 -0.985210 1.348401 26 1 0 -3.600782 -1.583348 1.982703 27 1 0 -1.916700 -1.067197 1.759139 28 1 0 -3.236633 0.065907 1.425637 29 6 0 -4.405768 -1.312244 -0.658403 30 1 0 -4.453479 -1.632475 -1.706856 31 1 0 -5.119246 -1.917652 -0.080813 32 1 0 -4.730092 -0.264823 -0.614681 33 6 0 -2.528470 -2.925744 -0.210440 34 1 0 -2.546698 -3.264435 -1.254182 35 1 0 -1.503283 -3.050364 0.161559 36 1 0 -3.181975 -3.587743 0.375988 37 35 0 3.574411 -0.418606 -0.221020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5100715 0.2620697 0.1876093 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.7732968323 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999655 -0.000965 0.000259 0.026236 Ang= -3.01 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= 21115227. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1231. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2635 2484. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2636. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2635 2484. Error on total polarization charges = 0.01031 SCF Done: E(RB3LYP) = -3080.64339889 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0068 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 -0.000049122 0.000112930 -0.000137174 2 6 0.000000780 0.000018820 0.000004346 3 6 0.000005633 -0.000046300 -0.000000081 4 1 0.000003381 0.000015296 -0.000008406 5 1 -0.000003567 -0.000023531 0.000017111 6 1 0.000009918 -0.000022876 -0.000034061 7 1 0.000037879 -0.000009112 0.000015803 8 1 -0.000037465 -0.000004345 -0.000036500 9 6 0.000064268 -0.000346123 -0.000009141 10 1 0.000011057 -0.000016525 0.000007997 11 1 0.000112900 0.000038207 -0.000054985 12 6 -0.000061463 0.000090144 -0.000073387 13 6 -0.000448053 0.000879734 0.000503729 14 1 -0.000108941 -0.000158161 0.000025334 15 6 0.000712131 -0.000571266 -0.000249118 16 1 0.000047593 0.000076754 -0.000025860 17 1 -0.000004812 0.000065336 -0.000041415 18 1 -0.000130677 0.000058008 -0.000053191 19 1 0.000021248 0.000060229 -0.000001373 20 1 0.000011037 -0.000520915 0.000218270 21 1 0.000037902 0.000040644 -0.000023829 22 1 -0.000006733 -0.000019020 0.000011111 23 8 0.000144828 0.000369273 0.000108898 24 6 -0.000064295 -0.000054334 -0.000015522 25 6 -0.000041610 0.000106237 -0.000124639 26 1 0.000008750 0.000010206 0.000012255 27 1 -0.000062684 -0.000043284 -0.000012439 28 1 -0.000053347 0.000016857 -0.000000763 29 6 -0.000105990 0.000086380 0.000030381 30 1 0.000052148 0.000035199 0.000031994 31 1 -0.000022540 -0.000000451 -0.000046769 32 1 0.000060725 0.000027264 -0.000004549 33 6 -0.000027048 0.000009678 0.000005209 34 1 -0.000073984 -0.000072515 0.000009875 35 1 0.000003737 0.000018415 0.000067012 36 1 0.000049630 0.000020133 -0.000037941 37 35 -0.000093216 -0.000246984 -0.000078180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879734 RMS 0.000166383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001487056 RMS 0.000206860 Search for a saddle point. Step number 43 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 17 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 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 --- -0.03115 -0.00048 0.00157 0.00234 0.00278 Eigenvalues --- 0.00304 0.00470 0.00623 0.00711 0.00936 Eigenvalues --- 0.01146 0.02008 0.02100 0.02788 0.03060 Eigenvalues --- 0.03353 0.03463 0.03728 0.03953 0.03983 Eigenvalues --- 0.04033 0.04068 0.04186 0.04454 0.04552 Eigenvalues --- 0.04581 0.04605 0.04643 0.04717 0.04724 Eigenvalues --- 0.04818 0.04833 0.04876 0.05345 0.06041 Eigenvalues --- 0.06361 0.06500 0.06653 0.06831 0.07160 Eigenvalues --- 0.07438 0.07585 0.07787 0.08548 0.09797 Eigenvalues --- 0.09994 0.11143 0.11513 0.11752 0.11972 Eigenvalues --- 0.12243 0.12379 0.12494 0.12558 0.12888 Eigenvalues --- 0.13329 0.13567 0.13662 0.14170 0.14420 Eigenvalues --- 0.14591 0.15735 0.16126 0.16345 0.17371 Eigenvalues --- 0.17836 0.18077 0.18473 0.20269 0.21990 Eigenvalues --- 0.22850 0.24326 0.24464 0.25717 0.27863 Eigenvalues --- 0.28467 0.29559 0.31380 0.31947 0.32295 Eigenvalues --- 0.32453 0.32664 0.32713 0.32747 0.32936 Eigenvalues --- 0.33018 0.33095 0.33156 0.33270 0.33328 Eigenvalues --- 0.33403 0.33469 0.33509 0.33620 0.33740 Eigenvalues --- 0.33834 0.33932 0.34053 0.34202 0.34289 Eigenvalues --- 0.34481 0.38715 0.44759 0.76081 1.64012 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.69937 -0.39925 -0.39628 0.12707 0.11597 D61 R14 D47 A44 D44 1 0.10405 0.10290 -0.09853 0.09666 0.09609 RFO step: Lambda0=5.137679427D-07 Lambda=-5.72610695D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16267954 RMS(Int)= 0.01050067 Iteration 2 RMS(Cart)= 0.01368506 RMS(Int)= 0.00012916 Iteration 3 RMS(Cart)= 0.00014168 RMS(Int)= 0.00008331 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89720 0.00002 0.00000 0.00075 0.00075 2.89795 R2 2.90020 0.00003 0.00000 -0.00438 -0.00438 2.89582 R3 2.07469 -0.00051 0.00000 -0.00525 -0.00525 2.06944 R4 2.08143 -0.00002 0.00000 0.00001 0.00001 2.08144 R5 2.89627 0.00001 0.00000 -0.00016 -0.00016 2.89611 R6 2.07861 0.00000 0.00000 0.00028 0.00028 2.07889 R7 2.07885 -0.00000 0.00000 -0.00035 -0.00035 2.07850 R8 2.07244 0.00000 0.00000 0.00011 0.00011 2.07255 R9 2.07377 -0.00001 0.00000 -0.00005 -0.00005 2.07371 R10 2.07341 0.00001 0.00000 -0.00009 -0.00009 2.07332 R11 2.08233 0.00001 0.00000 0.00013 0.00013 2.08246 R12 2.07794 -0.00003 0.00000 0.00023 0.00023 2.07817 R13 2.89125 0.00016 0.00000 -0.00035 -0.00035 2.89090 R14 2.72414 -0.00000 0.00000 -0.00211 -0.00211 2.72203 R15 2.07507 -0.00003 0.00000 -0.00023 -0.00023 2.07485 R16 2.37027 0.00036 0.00000 0.02065 0.02065 2.39092 R17 2.05543 0.00000 0.00000 -0.00075 -0.00075 2.05467 R18 2.85224 -0.00079 0.00000 0.00436 0.00445 2.85669 R19 4.48908 0.00020 0.00000 0.04796 0.04812 4.53720 R20 2.07931 0.00009 0.00000 -0.00070 -0.00070 2.07861 R21 2.06355 0.00001 0.00000 -0.00021 -0.00021 2.06334 R22 2.06549 -0.00009 0.00000 0.00179 0.00191 2.06740 R23 6.03682 0.00004 0.00000 -0.07139 -0.07159 5.96523 R24 2.76559 0.00025 0.00000 0.00284 0.00284 2.76843 R25 2.61774 0.00013 0.00000 0.00202 0.00202 2.61976 R26 2.93292 -0.00008 0.00000 -0.00677 -0.00677 2.92615 R27 2.93181 0.00006 0.00000 -0.00224 -0.00224 2.92957 R28 2.93448 0.00001 0.00000 0.00048 0.00048 2.93496 R29 2.07779 0.00001 0.00000 -0.00026 -0.00026 2.07753 R30 2.07344 0.00007 0.00000 -0.00013 -0.00013 2.07332 R31 2.07382 -0.00005 0.00000 0.00089 0.00089 2.07471 R32 2.07361 -0.00001 0.00000 -0.00119 -0.00119 2.07242 R33 2.07799 -0.00000 0.00000 -0.00028 -0.00028 2.07772 R34 2.07370 0.00003 0.00000 0.00121 0.00121 2.07491 R35 2.07392 0.00000 0.00000 -0.00002 -0.00002 2.07390 R36 2.07433 0.00000 0.00000 0.00141 0.00141 2.07574 R37 2.07802 -0.00000 0.00000 -0.00033 -0.00033 2.07769 A1 1.98412 -0.00013 0.00000 -0.00693 -0.00693 1.97719 A2 1.92893 -0.00007 0.00000 0.00613 0.00611 1.93504 A3 1.90339 0.00007 0.00000 0.00470 0.00470 1.90809 A4 1.88295 0.00024 0.00000 -0.00293 -0.00291 1.88003 A5 1.90420 -0.00002 0.00000 0.00224 0.00225 1.90645 A6 1.85577 -0.00009 0.00000 -0.00309 -0.00311 1.85266 A7 1.97719 0.00002 0.00000 0.00393 0.00393 1.98113 A8 1.90577 -0.00000 0.00000 -0.00033 -0.00033 1.90543 A9 1.91077 -0.00002 0.00000 -0.00140 -0.00141 1.90936 A10 1.90747 -0.00001 0.00000 -0.00234 -0.00234 1.90513 A11 1.90908 -0.00000 0.00000 0.00079 0.00079 1.90987 A12 1.84918 0.00000 0.00000 -0.00098 -0.00098 1.84820 A13 1.94802 -0.00000 0.00000 -0.00129 -0.00129 1.94673 A14 1.93958 0.00000 0.00000 0.00103 0.00103 1.94061 A15 1.93833 0.00000 0.00000 0.00009 0.00009 1.93842 A16 1.87928 0.00000 0.00000 -0.00020 -0.00020 1.87907 A17 1.88026 -0.00000 0.00000 0.00029 0.00029 1.88055 A18 1.87524 -0.00000 0.00000 0.00011 0.00011 1.87535 A19 1.92125 -0.00037 0.00000 -0.00306 -0.00308 1.91817 A20 1.89697 0.00004 0.00000 -0.00510 -0.00510 1.89187 A21 1.95643 0.00046 0.00000 0.00561 0.00562 1.96205 A22 1.85620 0.00010 0.00000 0.00543 0.00544 1.86164 A23 1.91059 -0.00006 0.00000 0.00341 0.00340 1.91400 A24 1.91970 -0.00019 0.00000 -0.00642 -0.00642 1.91329 A25 2.07105 0.00001 0.00000 0.00354 0.00343 2.07448 A26 1.93551 -0.00033 0.00000 -0.00530 -0.00554 1.92997 A27 1.85718 0.00087 0.00000 0.01404 0.01398 1.87116 A28 1.93176 0.00023 0.00000 0.00666 0.00696 1.93873 A29 1.87318 -0.00087 0.00000 -0.03127 -0.03119 1.84199 A30 1.76691 0.00012 0.00000 0.01295 0.01299 1.77990 A31 1.99815 0.00007 0.00000 0.00280 0.00279 2.00093 A32 2.11077 -0.00010 0.00000 -0.00366 -0.00365 2.10712 A33 1.92077 0.00006 0.00000 0.01670 0.01665 1.93741 A34 1.98228 -0.00000 0.00000 0.00476 0.00474 1.98702 A35 1.60544 -0.00011 0.00000 -0.00096 -0.00104 1.60440 A36 1.75270 0.00011 0.00000 -0.02110 -0.02099 1.73171 A37 1.89179 -0.00008 0.00000 -0.00694 -0.00690 1.88490 A38 1.94688 0.00000 0.00000 0.00258 0.00242 1.94931 A39 1.95471 0.00013 0.00000 -0.00634 -0.00607 1.94864 A40 1.88917 -0.00000 0.00000 0.00051 0.00052 1.88970 A41 1.88176 0.00001 0.00000 0.00443 0.00425 1.88602 A42 1.89732 -0.00006 0.00000 0.00596 0.00593 1.90326 A43 1.25312 -0.00006 0.00000 0.03165 0.03171 1.28482 A44 2.08544 -0.00029 0.00000 0.00794 0.00794 2.09338 A45 1.95947 0.00021 0.00000 0.00572 0.00571 1.96518 A46 1.89124 0.00004 0.00000 0.00239 0.00235 1.89359 A47 1.94004 -0.00018 0.00000 -0.01573 -0.01572 1.92432 A48 1.88620 -0.00001 0.00000 0.00244 0.00242 1.88862 A49 1.89541 -0.00012 0.00000 0.00449 0.00449 1.89990 A50 1.88954 0.00007 0.00000 0.00102 0.00100 1.89053 A51 1.96947 -0.00001 0.00000 0.00020 0.00020 1.96967 A52 1.92611 -0.00006 0.00000 0.00350 0.00350 1.92961 A53 1.91800 0.00006 0.00000 -0.00512 -0.00512 1.91288 A54 1.88238 0.00002 0.00000 0.00040 0.00040 1.88278 A55 1.88668 -0.00002 0.00000 0.00293 0.00293 1.88961 A56 1.87840 0.00001 0.00000 -0.00193 -0.00193 1.87648 A57 1.91654 0.00006 0.00000 -0.00779 -0.00779 1.90875 A58 1.97143 -0.00004 0.00000 -0.00245 -0.00247 1.96896 A59 1.91583 0.00008 0.00000 0.01532 0.01533 1.93117 A60 1.88914 -0.00004 0.00000 0.00093 0.00090 1.89004 A61 1.87945 -0.00007 0.00000 -0.00184 -0.00181 1.87764 A62 1.88895 -0.00001 0.00000 -0.00432 -0.00433 1.88462 A63 1.91434 0.00005 0.00000 -0.00188 -0.00190 1.91244 A64 1.92450 -0.00008 0.00000 -0.00814 -0.00815 1.91634 A65 1.97437 0.00002 0.00000 0.00787 0.00787 1.98224 A66 1.87840 -0.00001 0.00000 -0.00296 -0.00299 1.87541 A67 1.88759 -0.00001 0.00000 -0.00118 -0.00118 1.88641 A68 1.88174 0.00004 0.00000 0.00601 0.00602 1.88777 A69 0.74666 -0.00014 0.00000 0.00977 0.00953 0.75619 A70 2.89977 0.00149 0.00000 0.03112 0.03103 2.93080 A71 2.92827 0.00064 0.00000 0.03602 0.03610 2.96436 D1 3.14059 -0.00011 0.00000 0.09494 0.09495 -3.04765 D2 -1.01248 -0.00010 0.00000 0.09437 0.09438 -0.91810 D3 1.00475 -0.00011 0.00000 0.09223 0.09224 1.09699 D4 -1.02236 0.00006 0.00000 0.09079 0.09078 -0.93158 D5 1.10776 0.00006 0.00000 0.09022 0.09021 1.19797 D6 3.12499 0.00005 0.00000 0.08808 0.08807 -3.07012 D7 1.01170 -0.00004 0.00000 0.09333 0.09334 1.10504 D8 -3.14137 -0.00004 0.00000 0.09276 0.09277 -3.04860 D9 -1.12414 -0.00005 0.00000 0.09063 0.09063 -1.03350 D10 -1.09829 -0.00002 0.00000 0.11916 0.11916 -0.97913 D11 0.92821 -0.00008 0.00000 0.12107 0.12107 1.04929 D12 3.05386 0.00000 0.00000 0.11312 0.11312 -3.11620 D13 3.03923 -0.00002 0.00000 0.11808 0.11807 -3.12588 D14 -1.21745 -0.00008 0.00000 0.11999 0.11999 -1.09747 D15 0.90820 0.00001 0.00000 0.11204 0.11204 1.02023 D16 1.03015 -0.00003 0.00000 0.12213 0.12213 1.15228 D17 3.05665 -0.00009 0.00000 0.12404 0.12404 -3.10249 D18 -1.10088 -0.00001 0.00000 0.11609 0.11609 -0.98479 D19 -3.14009 -0.00002 0.00000 0.03539 0.03539 -3.10471 D20 -1.04196 -0.00002 0.00000 0.03496 0.03496 -1.00701 D21 1.04457 -0.00002 0.00000 0.03583 0.03583 1.08040 D22 1.01393 -0.00002 0.00000 0.03484 0.03484 1.04876 D23 3.11206 -0.00003 0.00000 0.03441 0.03441 -3.13672 D24 -1.08460 -0.00002 0.00000 0.03528 0.03528 -1.04932 D25 -1.00332 -0.00002 0.00000 0.03687 0.03687 -0.96645 D26 1.09481 -0.00002 0.00000 0.03644 0.03644 1.13125 D27 -3.10185 -0.00002 0.00000 0.03732 0.03732 -3.06453 D28 3.12173 -0.00018 0.00000 0.04950 0.04956 -3.11189 D29 0.85703 -0.00020 0.00000 0.04171 0.04167 0.89870 D30 -1.04992 -0.00063 0.00000 0.02194 0.02195 -1.02798 D31 0.98464 0.00002 0.00000 0.04719 0.04724 1.03188 D32 -1.28006 0.00001 0.00000 0.03940 0.03934 -1.24072 D33 3.09617 -0.00042 0.00000 0.01963 0.01962 3.11579 D34 -1.04887 0.00004 0.00000 0.04233 0.04239 -1.00647 D35 2.96962 0.00003 0.00000 0.03454 0.03450 3.00412 D36 1.06266 -0.00040 0.00000 0.01477 0.01477 1.07744 D37 -2.97286 0.00026 0.00000 -0.00470 -0.00468 -2.97755 D38 0.83624 0.00031 0.00000 -0.01259 -0.01255 0.82370 D39 -1.19383 0.00019 0.00000 0.00453 0.00455 -1.18928 D40 -0.70646 0.00002 0.00000 -0.00238 -0.00245 -0.70891 D41 3.10265 0.00007 0.00000 -0.01027 -0.01031 3.09234 D42 1.07258 -0.00006 0.00000 0.00685 0.00678 1.07936 D43 1.20695 -0.00018 0.00000 -0.00020 -0.00017 1.20678 D44 -1.26713 -0.00013 0.00000 -0.00809 -0.00803 -1.27517 D45 2.98598 -0.00025 0.00000 0.00903 0.00906 2.99504 D46 -1.56259 -0.00049 0.00000 -0.11203 -0.11185 -1.67444 D47 0.73724 -0.00057 0.00000 -0.13163 -0.13117 0.60607 D48 2.75604 -0.00054 0.00000 -0.11974 -0.12038 2.63566 D49 1.14190 -0.00005 0.00000 -0.03896 -0.03894 1.10296 D50 -3.06303 -0.00011 0.00000 -0.04120 -0.04123 -3.10426 D51 -0.93193 -0.00009 0.00000 -0.03616 -0.03617 -0.96809 D52 -1.33773 -0.00003 0.00000 -0.04614 -0.04609 -1.38382 D53 0.74053 -0.00008 0.00000 -0.04837 -0.04838 0.69214 D54 2.87163 -0.00006 0.00000 -0.04333 -0.04332 2.82831 D55 -3.02750 0.00005 0.00000 -0.03646 -0.03630 -3.06380 D56 -0.94924 -0.00000 0.00000 -0.03870 -0.03859 -0.98784 D57 1.18187 0.00002 0.00000 -0.03365 -0.03353 1.14834 D58 1.79721 -0.00005 0.00000 -0.00414 -0.00418 1.79303 D59 -2.44380 -0.00001 0.00000 0.00226 0.00225 -2.44155 D60 -0.44693 -0.00003 0.00000 0.00436 0.00444 -0.44249 D61 -0.79287 -0.00005 0.00000 -0.00222 -0.00198 -0.79485 D62 -2.87261 -0.00003 0.00000 0.00723 0.00737 -2.86524 D63 1.36631 0.00000 0.00000 0.00102 0.00119 1.36750 D64 0.66607 -0.00014 0.00000 -0.01175 -0.01159 0.65448 D65 0.96161 -0.00012 0.00000 -0.02502 -0.02503 0.93658 D66 3.04345 0.00001 0.00000 -0.01694 -0.01694 3.02651 D67 -1.16546 0.00001 0.00000 -0.02352 -0.02350 -1.18896 D68 3.10751 0.00012 0.00000 -0.01683 -0.01683 3.09068 D69 -1.06839 0.00010 0.00000 -0.01369 -0.01369 -1.08208 D70 1.00046 0.00010 0.00000 -0.01709 -0.01709 0.98337 D71 1.02272 -0.00004 0.00000 -0.02485 -0.02485 0.99787 D72 3.13001 -0.00007 0.00000 -0.02171 -0.02171 3.10830 D73 -1.08432 -0.00006 0.00000 -0.02511 -0.02511 -1.10943 D74 -1.02336 -0.00006 0.00000 -0.02981 -0.02981 -1.05318 D75 1.08392 -0.00008 0.00000 -0.02667 -0.02667 1.05725 D76 -3.13041 -0.00007 0.00000 -0.03007 -0.03008 3.12270 D77 1.02430 -0.00015 0.00000 -0.16275 -0.16277 0.86154 D78 3.13477 -0.00017 0.00000 -0.16873 -0.16874 2.96603 D79 -1.03869 -0.00015 0.00000 -0.16504 -0.16504 -1.20373 D80 -3.13149 0.00012 0.00000 -0.15298 -0.15299 2.99870 D81 -1.02103 0.00009 0.00000 -0.15897 -0.15896 -1.17999 D82 1.08869 0.00011 0.00000 -0.15527 -0.15526 0.93343 D83 -1.08162 0.00001 0.00000 -0.14580 -0.14581 -1.22744 D84 1.02884 -0.00002 0.00000 -0.15179 -0.15178 0.87706 D85 3.13856 0.00000 0.00000 -0.14810 -0.14808 2.99048 D86 -0.98896 0.00010 0.00000 -0.06288 -0.06290 -1.05186 D87 1.07665 0.00006 0.00000 -0.07259 -0.07258 1.00407 D88 -3.09787 0.00006 0.00000 -0.06532 -0.06533 3.11999 D89 3.13029 0.00004 0.00000 -0.06272 -0.06273 3.06756 D90 -1.08728 0.00000 0.00000 -0.07243 -0.07242 -1.15970 D91 1.02138 0.00000 0.00000 -0.06516 -0.06517 0.95622 D92 1.08634 0.00008 0.00000 -0.06861 -0.06861 1.01772 D93 -3.13124 0.00004 0.00000 -0.07832 -0.07830 3.07365 D94 -1.02257 0.00004 0.00000 -0.07105 -0.07105 -1.09362 Item Value Threshold Converged? Maximum Force 0.001487 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.684357 0.001800 NO RMS Displacement 0.166796 0.001200 NO Predicted change in Energy=-3.323791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.254892 -0.126763 -0.212142 2 6 0 0.658683 -0.318249 1.254828 3 6 0 2.171412 -0.240011 1.487747 4 1 0 2.426630 -0.418010 2.539428 5 1 0 2.704647 -0.985933 0.884867 6 1 0 2.562431 0.747079 1.211153 7 1 0 0.158821 0.444818 1.869718 8 1 0 0.282950 -1.287727 1.613586 9 6 0 -1.262326 -0.075069 -0.421017 10 1 0 -1.728617 -0.985761 -0.011636 11 1 0 -1.663409 0.771105 0.155614 12 6 0 -1.643401 0.080646 -1.894387 13 6 0 -3.036810 0.181752 -2.245162 14 1 0 -3.240841 0.128669 -3.311813 15 6 0 -3.957005 1.115630 -1.492608 16 1 0 -3.602305 2.144412 -1.652898 17 1 0 -4.984891 1.047619 -1.854561 18 1 0 -3.943232 0.915819 -0.417079 19 1 0 -1.136048 -0.676712 -2.506369 20 1 0 0.678605 0.798870 -0.615771 21 1 0 0.676583 -0.945631 -0.816148 22 1 0 -1.111329 1.151638 -2.307490 23 8 0 -0.158704 2.179807 -2.733599 24 6 0 -0.560041 3.504336 -2.813796 25 6 0 -1.193856 4.014788 -1.496441 26 1 0 -1.467070 5.078856 -1.538315 27 1 0 -2.099783 3.443612 -1.258123 28 1 0 -0.486770 3.873376 -0.668558 29 6 0 0.683322 4.377053 -3.123182 30 1 0 1.230520 3.943524 -3.968951 31 1 0 0.423386 5.415028 -3.375966 32 1 0 1.365220 4.398303 -2.262862 33 6 0 -1.583946 3.687031 -3.967229 34 1 0 -1.120266 3.399539 -4.919472 35 1 0 -2.446134 3.025432 -3.807629 36 1 0 -1.955927 4.716937 -4.065975 37 35 0 -4.178592 -1.891409 -1.841369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533530 0.000000 3 C 2.564273 1.532554 0.000000 4 H 3.517443 2.187644 1.096746 0.000000 5 H 2.818315 2.183722 1.097362 1.771271 0.000000 6 H 2.848526 2.181992 1.097154 1.772057 1.769185 7 H 2.161035 1.100101 2.159957 2.517129 3.081916 8 H 2.163772 1.099896 2.163292 2.491778 2.546906 9 C 1.532401 2.560833 3.932066 4.742387 4.274562 10 H 2.170804 2.783649 4.244352 4.908803 4.523002 11 H 2.149718 2.790532 4.183633 4.881083 4.764337 12 C 2.544893 3.921257 5.108273 6.039248 5.269475 13 C 3.881193 5.114353 6.421688 7.287057 6.642658 14 H 4.679034 6.021647 7.243217 8.164319 7.362288 15 C 4.574190 5.559585 6.948221 7.704554 7.378791 16 H 4.702338 5.716257 6.991777 7.777510 7.484448 17 H 5.615339 6.586639 8.002605 8.739899 8.412419 18 H 4.330499 5.049338 6.507932 7.148089 7.036051 19 H 2.738729 4.182840 5.204130 6.182205 5.132937 20 H 1.095101 2.178874 2.780744 3.806792 3.089059 21 H 1.101450 2.163994 2.835551 3.821118 2.647286 22 H 2.809155 4.240710 5.207389 6.202706 5.414982 23 O 3.442248 4.776605 5.394880 6.421637 5.595891 24 C 4.540661 5.714118 6.323310 7.277500 6.670893 25 C 4.571732 5.456792 6.191423 7.003274 6.773194 26 H 5.641131 6.438106 7.119407 7.874289 7.749626 27 H 4.402970 5.298647 6.273117 7.058465 6.877196 28 H 4.093835 4.751967 5.351218 6.098775 6.017570 29 C 5.379783 6.419769 6.692710 7.622132 6.993700 30 H 5.624295 6.765912 6.939942 7.925443 7.073341 31 H 6.383543 7.373607 7.660990 8.545713 8.020671 32 H 5.090628 5.926145 6.019217 6.883709 6.379048 33 C 5.659242 6.952807 7.699424 8.675981 7.985703 34 H 6.040266 7.423516 8.070559 9.098864 8.219044 35 H 5.491757 6.815318 7.747636 8.711271 8.039970 36 H 6.572760 7.778189 8.511762 9.444884 8.874374 37 Br 5.042235 5.954872 7.357492 8.061715 7.458635 6 7 8 9 10 6 H 0.000000 7 H 2.510461 0.000000 8 H 3.081951 1.755768 0.000000 9 C 4.238947 2.745434 2.828078 0.000000 10 H 4.786548 3.024643 2.603638 1.101989 0.000000 11 H 4.355739 2.522922 3.186343 1.099719 1.766014 12 C 5.270439 4.189165 4.229556 1.529798 2.165465 13 C 6.604333 5.216656 5.298124 2.557784 2.839560 14 H 7.383605 6.205313 6.219553 3.508950 3.797361 15 C 7.067475 5.356794 5.779427 3.134863 3.402181 16 H 6.939691 5.426188 6.127373 3.452410 4.000304 17 H 8.151748 6.378980 6.725476 4.144028 4.258442 18 H 6.708448 4.719970 5.180717 2.858169 2.947017 19 H 5.433774 4.699430 4.400105 2.174077 2.582700 20 H 2.624716 2.563822 3.079036 2.137502 3.056895 21 H 3.245249 3.068437 2.485072 2.161799 2.536501 22 H 5.103041 4.422888 4.823831 2.255303 3.196946 23 O 5.001836 4.929659 5.578250 3.413280 4.460329 24 C 5.792453 5.640277 6.578466 4.362423 5.420207 25 C 5.667334 5.089739 6.322174 4.229439 5.243673 26 H 6.523860 5.977669 7.316449 5.277615 6.259292 27 H 5.924936 4.886456 6.025753 3.712573 4.616367 28 H 4.754437 4.314469 5.695404 4.031498 5.058156 29 C 5.957703 6.377039 7.395066 5.559553 6.652740 30 H 6.230949 6.890540 7.708994 5.911954 6.979591 31 H 6.885269 7.231196 8.357169 6.458678 7.544531 32 H 5.180109 5.844969 6.966282 5.505220 6.605149 33 C 7.256128 6.900661 7.705777 5.180005 6.123939 34 H 7.627737 7.513956 8.162127 5.685875 6.609675 35 H 7.447469 6.758522 7.445858 4.741692 5.569027 36 H 8.001463 7.612859 8.563058 6.060538 7.000722 37 Br 7.856265 6.167923 5.675077 3.717674 3.189122 11 12 13 14 15 11 H 0.000000 12 C 2.163247 0.000000 13 C 2.827950 1.440436 0.000000 14 H 3.863169 2.136169 1.087286 0.000000 15 C 2.845333 2.566200 1.511696 2.190090 0.000000 16 H 2.985969 2.855654 2.126640 2.635504 1.099953 17 H 3.892237 3.478819 2.167328 2.451482 1.091872 18 H 2.355104 2.858177 2.168489 3.080982 1.094019 19 H 3.075782 1.097961 2.101924 2.393226 3.492563 20 H 2.465935 2.746346 4.103665 4.804151 4.728431 21 H 3.060566 2.756477 4.135500 4.767460 5.116301 22 H 2.552740 1.265219 2.156859 2.567090 2.960271 23 O 3.549103 2.704640 3.537554 3.747140 4.135168 24 C 4.183942 3.706837 4.182977 4.339336 4.357846 25 C 3.670319 3.979689 4.318475 4.752646 4.005012 26 H 4.632998 5.013979 5.190891 5.549406 4.680708 27 H 3.054729 3.452920 3.534402 4.063066 2.987265 28 H 3.418746 4.150331 4.755678 5.347385 4.508519 29 C 5.409298 5.038124 5.675460 5.786484 5.901549 30 H 5.954083 5.242620 5.944113 5.914221 6.406221 31 H 6.196192 5.909511 6.374861 6.432439 6.420256 32 H 5.308313 5.275390 6.095694 6.367564 6.300422 33 C 5.050423 4.160075 4.166930 3.979549 4.285704 34 H 5.741095 4.521047 4.602089 4.216633 5.000672 35 H 4.626224 3.602310 3.297986 3.044442 3.359969 36 H 5.785929 5.129197 5.005154 4.824102 4.857566 37 Br 4.171699 3.212321 2.400981 2.668764 3.035296 16 17 18 19 20 16 H 0.000000 17 H 1.776279 0.000000 18 H 1.775647 1.780106 0.000000 19 H 3.843121 4.267524 3.844680 0.000000 20 H 4.605682 5.802729 4.627584 3.007436 0.000000 21 H 5.343913 6.091275 4.996693 2.492949 1.755973 22 H 2.760264 3.901339 3.413055 1.839300 2.488016 23 O 3.609371 5.034544 4.613739 3.027628 2.663319 24 C 3.528803 5.151203 4.887808 4.231720 3.699338 25 C 3.053426 4.827451 4.281087 4.799319 3.824109 26 H 3.630884 5.359659 4.971864 5.845790 4.875786 27 H 2.025176 3.797416 3.239660 4.411799 3.889308 28 H 3.696593 5.442848 4.556042 4.949990 3.288384 29 C 5.051041 6.695010 6.380293 5.406580 4.369270 30 H 5.653062 7.175531 6.967819 5.393178 4.630040 31 H 5.465536 7.116066 6.932912 6.348018 5.384490 32 H 5.488934 7.191502 6.611678 5.663163 4.017495 33 C 3.436506 4.795444 5.084232 4.623524 4.969192 34 H 4.290265 5.464479 5.865965 4.736997 5.340529 35 H 2.599191 3.764506 4.264692 4.137084 4.990944 36 H 3.892479 5.246796 5.631370 5.674153 5.847727 37 Br 4.081113 3.047652 3.156664 3.342870 5.686128 21 22 23 24 25 21 H 0.000000 22 H 3.133571 0.000000 23 O 3.760676 1.464989 0.000000 24 C 5.032101 2.468897 1.386319 0.000000 25 C 5.344819 2.976951 2.443206 1.548453 0.000000 26 H 6.435155 4.017614 3.397795 2.220060 1.099382 27 H 5.212390 2.707648 2.746274 2.189661 1.097152 28 H 4.959637 3.237905 2.690761 2.177982 1.097887 29 C 5.801157 3.780136 2.385094 1.550259 2.510243 30 H 5.843873 4.004914 2.562564 2.175632 3.463522 31 H 6.861105 4.655480 3.349347 2.221240 2.847589 32 H 5.578963 4.083641 2.732337 2.193020 2.698769 33 C 6.041594 3.066972 2.413478 1.553115 2.522774 34 H 6.240708 3.446098 2.681490 2.181445 3.478662 35 H 5.871086 2.746493 2.664762 2.185040 2.808668 36 H 7.039614 4.064108 3.382641 2.233126 2.770609 37 Br 5.051563 4.345746 5.790541 6.569140 6.626521 26 27 28 29 30 26 H 0.000000 27 H 1.775629 0.000000 28 H 1.780631 1.770338 0.000000 29 C 2.761976 3.477849 2.765499 0.000000 30 H 3.804465 4.323126 3.721101 1.096676 0.000000 31 H 2.657780 3.839027 3.245787 1.099481 1.780005 32 H 3.001664 3.731915 2.499444 1.097993 1.770793 33 C 2.801867 2.768500 3.481342 2.515760 2.826129 34 H 3.791121 3.790365 4.323899 2.726741 2.593377 35 H 3.213239 2.606686 3.796298 3.476901 3.792981 36 H 2.599814 3.086436 3.796375 2.823121 3.280400 37 Br 7.485238 5.755352 6.945342 8.035849 8.235990 31 32 33 34 35 31 H 0.000000 32 H 1.777578 0.000000 33 C 2.713844 3.479706 0.000000 34 H 2.971105 3.772631 1.097459 0.000000 35 H 3.759076 4.335609 1.098433 1.770332 0.000000 36 H 2.573825 3.792461 1.099467 1.778291 1.779954 37 Br 8.770246 8.394759 6.509259 6.842675 5.571617 36 37 36 H 0.000000 37 Br 7.318425 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542279 2.399351 -0.330239 2 6 0 -0.556100 3.714491 0.458387 3 6 0 -1.570942 4.733851 -0.070504 4 1 0 -1.527754 5.674217 0.492255 5 1 0 -1.384007 4.968613 -1.126034 6 1 0 -2.594624 4.346208 0.004025 7 1 0 -0.776739 3.500113 1.514598 8 1 0 0.449864 4.159044 0.445030 9 6 0 0.377807 1.336701 0.280062 10 1 0 1.400396 1.736106 0.375813 11 1 0 0.027705 1.118573 1.299489 12 6 0 0.403946 0.046353 -0.541279 13 6 0 1.197250 -1.060560 -0.071949 14 1 0 1.296734 -1.879546 -0.780155 15 6 0 1.125164 -1.505621 1.370947 16 1 0 0.100791 -1.854378 1.568242 17 1 0 1.812333 -2.329516 1.573874 18 1 0 1.341573 -0.682600 2.058464 19 1 0 0.615613 0.264635 -1.596299 20 1 0 -1.548569 1.972073 -0.393950 21 1 0 -0.228109 2.599217 -1.366842 22 1 0 -0.783568 -0.386793 -0.595819 23 8 0 -2.209136 -0.560860 -0.885043 24 6 0 -2.968848 -1.432801 -0.120558 25 6 0 -2.863120 -1.140846 1.396443 26 1 0 -3.503492 -1.796927 2.003173 27 1 0 -1.829311 -1.266220 1.741785 28 1 0 -3.152977 -0.100179 1.592281 29 6 0 -4.454362 -1.287638 -0.539460 30 1 0 -4.531433 -1.345654 -1.631885 31 1 0 -5.097559 -2.067065 -0.106275 32 1 0 -4.850129 -0.311178 -0.230458 33 6 0 -2.529185 -2.899385 -0.381312 34 1 0 -2.671408 -3.142828 -1.441937 35 1 0 -1.459682 -3.012493 -0.157878 36 1 0 -3.083915 -3.637478 0.215616 37 35 0 3.541011 -0.556070 -0.202286 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4844884 0.2667499 0.1860331 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1130.3225462371 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.51D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999910 -0.002372 -0.002799 0.012890 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= 20514675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 666. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 1787 767. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 666. Iteration 1 A^-1*A deviation from orthogonality is 9.49D-15 for 1688 1666. Error on total polarization charges = 0.01034 SCF Done: E(RB3LYP) = -3080.64205733 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0068 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 -0.000521466 -0.000830661 0.000453830 2 6 0.000339646 0.000613136 0.000144721 3 6 0.000106586 -0.000247836 -0.000154592 4 1 0.000017435 0.000112881 -0.000059551 5 1 0.000004627 -0.000129479 0.000049883 6 1 0.000006851 -0.000098383 -0.000137724 7 1 0.000163101 0.000030880 -0.000011339 8 1 -0.000179887 0.000106422 -0.000221286 9 6 -0.000771188 0.001629369 -0.000539609 10 1 -0.000801600 0.000254857 -0.000548754 11 1 -0.000112113 -0.000935159 0.000799541 12 6 -0.000783477 -0.000861490 -0.000787622 13 6 -0.001431288 0.001812880 0.002388471 14 1 -0.000240945 -0.000644110 -0.000061102 15 6 0.002212838 -0.001607595 -0.001213621 16 1 -0.000871858 -0.000364534 0.000365505 17 1 -0.000079321 -0.000349911 0.000302480 18 1 -0.000616207 0.000774145 -0.000920268 19 1 -0.000052036 0.000700061 -0.000907794 20 1 0.000886039 0.001492644 -0.000406465 21 1 0.000264935 -0.000002051 0.000531354 22 1 0.000103877 0.001102710 0.000141573 23 8 0.001432454 -0.002453182 0.003461680 24 6 -0.001411387 -0.001919461 -0.002738984 25 6 0.000304564 -0.000218118 0.001079151 26 1 0.000115131 -0.000012262 0.000082127 27 1 0.000603672 0.000962293 -0.000054530 28 1 -0.000077430 0.000283496 -0.000137438 29 6 0.000907903 0.000492082 0.000079473 30 1 -0.000492393 0.000333120 -0.000522147 31 1 -0.000006903 0.000226745 0.000608441 32 1 0.000030699 -0.000726430 -0.000115062 33 6 -0.000506345 -0.000382202 -0.000276502 34 1 -0.000176292 -0.000249881 -0.000265338 35 1 0.000232305 0.001128521 -0.000050437 36 1 0.000041347 0.000224026 0.000124407 37 35 0.001358128 -0.000247524 -0.000482473 ------------------------------------------------------------------- Cartesian Forces: Max 0.003461680 RMS 0.000861844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008462816 RMS 0.001204324 Search for a saddle point. Step number 44 out of a maximum of 212 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 --- -0.03122 0.00082 0.00162 0.00235 0.00280 Eigenvalues --- 0.00306 0.00472 0.00655 0.00718 0.00940 Eigenvalues --- 0.01346 0.02011 0.02114 0.02791 0.03082 Eigenvalues --- 0.03359 0.03464 0.03728 0.03959 0.03983 Eigenvalues --- 0.04035 0.04068 0.04187 0.04456 0.04554 Eigenvalues --- 0.04581 0.04606 0.04648 0.04717 0.04724 Eigenvalues --- 0.04818 0.04835 0.04876 0.05353 0.06044 Eigenvalues --- 0.06371 0.06529 0.06674 0.06866 0.07160 Eigenvalues --- 0.07446 0.07587 0.07795 0.08550 0.09797 Eigenvalues --- 0.10001 0.11143 0.11515 0.11752 0.11972 Eigenvalues --- 0.12247 0.12381 0.12494 0.12573 0.12930 Eigenvalues --- 0.13329 0.13573 0.13666 0.14173 0.14420 Eigenvalues --- 0.14591 0.15749 0.16126 0.16361 0.17372 Eigenvalues --- 0.17867 0.18216 0.18488 0.20289 0.22087 Eigenvalues --- 0.22868 0.24326 0.24472 0.25738 0.27871 Eigenvalues --- 0.28469 0.29562 0.31382 0.31949 0.32296 Eigenvalues --- 0.32457 0.32669 0.32714 0.32747 0.32938 Eigenvalues --- 0.33040 0.33143 0.33181 0.33275 0.33329 Eigenvalues --- 0.33407 0.33480 0.33539 0.33632 0.33752 Eigenvalues --- 0.33868 0.33936 0.34053 0.34203 0.34293 Eigenvalues --- 0.34481 0.38726 0.44774 0.76409 1.64151 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 -0.69890 0.40199 0.39661 -0.12693 -0.11512 R14 D61 A44 D44 D47 1 -0.10304 -0.10237 -0.09666 -0.09575 0.09082 RFO step: Lambda0=3.034129038D-05 Lambda=-2.37928004D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11420616 RMS(Int)= 0.00341172 Iteration 2 RMS(Cart)= 0.00516590 RMS(Int)= 0.00008193 Iteration 3 RMS(Cart)= 0.00001086 RMS(Int)= 0.00008164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89795 -0.00044 0.00000 -0.00072 -0.00072 2.89724 R2 2.89582 0.00122 0.00000 0.00292 0.00291 2.89873 R3 2.06944 0.00176 0.00000 0.00373 0.00373 2.07317 R4 2.08144 -0.00017 0.00000 -0.00019 -0.00019 2.08125 R5 2.89611 0.00015 0.00000 0.00029 0.00028 2.89639 R6 2.07889 -0.00008 0.00000 -0.00032 -0.00032 2.07857 R7 2.07850 -0.00010 0.00000 0.00003 0.00003 2.07853 R8 2.07255 -0.00009 0.00000 -0.00021 -0.00021 2.07234 R9 2.07371 0.00009 0.00000 0.00018 0.00018 2.07390 R10 2.07332 -0.00005 0.00000 -0.00003 -0.00003 2.07329 R11 2.08246 -0.00008 0.00000 0.00006 0.00006 2.08252 R12 2.07817 -0.00027 0.00000 -0.00028 -0.00028 2.07789 R13 2.89090 -0.00065 0.00000 0.00021 0.00021 2.89111 R14 2.72203 -0.00048 0.00000 0.00141 0.00141 2.72344 R15 2.07485 0.00001 0.00000 0.00018 0.00018 2.07502 R16 2.39092 -0.00105 0.00000 -0.01752 -0.01752 2.37340 R17 2.05467 0.00014 0.00000 0.00096 0.00096 2.05564 R18 2.85669 -0.00229 0.00000 0.00344 0.00347 2.86016 R19 4.53720 -0.00054 0.00000 -0.04287 -0.04289 4.49431 R20 2.07861 -0.00069 0.00000 -0.00006 -0.00006 2.07855 R21 2.06334 -0.00001 0.00000 0.00061 0.00061 2.06395 R22 2.06740 -0.00065 0.00000 -0.00219 -0.00222 2.06517 R23 5.96523 -0.00003 0.00000 -0.00783 -0.00782 5.95741 R24 2.76843 -0.00141 0.00000 -0.00064 -0.00064 2.76779 R25 2.61976 0.00057 0.00000 -0.00273 -0.00273 2.61703 R26 2.92615 0.00085 0.00000 0.00625 0.00625 2.93240 R27 2.92957 0.00050 0.00000 0.00357 0.00357 2.93314 R28 2.93496 0.00070 0.00000 0.00112 0.00112 2.93608 R29 2.07753 -0.00004 0.00000 0.00039 0.00039 2.07793 R30 2.07332 -0.00100 0.00000 0.00018 0.00018 2.07350 R31 2.07471 -0.00018 0.00000 -0.00173 -0.00173 2.07298 R32 2.07242 -0.00000 0.00000 0.00049 0.00049 2.07290 R33 2.07772 0.00009 0.00000 0.00030 0.00030 2.07802 R34 2.07491 -0.00008 0.00000 -0.00070 -0.00070 2.07421 R35 2.07390 0.00019 0.00000 0.00081 0.00081 2.07470 R36 2.07574 -0.00086 0.00000 -0.00233 -0.00233 2.07341 R37 2.07769 0.00020 0.00000 0.00018 0.00018 2.07787 A1 1.97719 0.00197 0.00000 0.00890 0.00889 1.98608 A2 1.93504 -0.00092 0.00000 -0.00661 -0.00666 1.92838 A3 1.90809 -0.00077 0.00000 -0.00540 -0.00540 1.90269 A4 1.88003 -0.00015 0.00000 0.00651 0.00653 1.88656 A5 1.90645 -0.00058 0.00000 -0.00336 -0.00333 1.90312 A6 1.85266 0.00035 0.00000 -0.00050 -0.00052 1.85214 A7 1.98113 -0.00085 0.00000 -0.00526 -0.00526 1.97587 A8 1.90543 0.00026 0.00000 0.00211 0.00211 1.90755 A9 1.90936 0.00014 0.00000 0.00006 0.00004 1.90940 A10 1.90513 0.00041 0.00000 0.00327 0.00327 1.90840 A11 1.90987 0.00019 0.00000 -0.00080 -0.00081 1.90906 A12 1.84820 -0.00009 0.00000 0.00107 0.00107 1.84927 A13 1.94673 0.00011 0.00000 0.00151 0.00151 1.94824 A14 1.94061 -0.00006 0.00000 -0.00139 -0.00139 1.93921 A15 1.93842 -0.00000 0.00000 0.00003 0.00003 1.93845 A16 1.87907 -0.00003 0.00000 -0.00008 -0.00008 1.87900 A17 1.88055 -0.00001 0.00000 0.00018 0.00018 1.88073 A18 1.87535 -0.00001 0.00000 -0.00027 -0.00027 1.87508 A19 1.91817 0.00144 0.00000 0.00215 0.00213 1.92029 A20 1.89187 0.00032 0.00000 0.00522 0.00520 1.89707 A21 1.96205 -0.00219 0.00000 -0.00349 -0.00348 1.95857 A22 1.86164 -0.00068 0.00000 -0.00490 -0.00488 1.85676 A23 1.91400 -0.00008 0.00000 -0.00575 -0.00575 1.90825 A24 1.91329 0.00127 0.00000 0.00686 0.00685 1.92014 A25 2.07448 -0.00073 0.00000 -0.00512 -0.00536 2.06912 A26 1.92997 0.00187 0.00000 0.00481 0.00460 1.93457 A27 1.87116 -0.00347 0.00000 -0.00910 -0.00915 1.86202 A28 1.93873 -0.00156 0.00000 -0.00757 -0.00721 1.93151 A29 1.84199 0.00517 0.00000 0.03002 0.03011 1.87210 A30 1.77990 -0.00133 0.00000 -0.01312 -0.01305 1.76685 A31 2.00093 -0.00070 0.00000 0.00027 0.00027 2.00121 A32 2.10712 0.00232 0.00000 0.00033 0.00038 2.10750 A33 1.93741 -0.00273 0.00000 -0.01658 -0.01660 1.92081 A34 1.98702 -0.00070 0.00000 -0.00311 -0.00317 1.98385 A35 1.60440 0.00015 0.00000 0.00641 0.00643 1.61083 A36 1.73171 0.00091 0.00000 0.01472 0.01473 1.74645 A37 1.88490 0.00088 0.00000 0.00892 0.00890 1.89380 A38 1.94931 -0.00032 0.00000 -0.00784 -0.00783 1.94148 A39 1.94864 0.00021 0.00000 -0.00034 -0.00041 1.94823 A40 1.88970 -0.00014 0.00000 0.00191 0.00193 1.89163 A41 1.88602 -0.00055 0.00000 0.00360 0.00360 1.88961 A42 1.90326 -0.00008 0.00000 -0.00562 -0.00566 1.89759 A43 1.28482 0.00009 0.00000 0.00250 0.00243 1.28725 A44 2.09338 0.00503 0.00000 -0.00192 -0.00192 2.09147 A45 1.96518 -0.00013 0.00000 -0.00552 -0.00551 1.95967 A46 1.89359 -0.00067 0.00000 -0.00213 -0.00217 1.89142 A47 1.92432 0.00128 0.00000 0.01886 0.01887 1.94318 A48 1.88862 -0.00054 0.00000 -0.00256 -0.00260 1.88602 A49 1.89990 0.00005 0.00000 -0.00691 -0.00691 1.89299 A50 1.89053 -0.00003 0.00000 -0.00201 -0.00205 1.88848 A51 1.96967 -0.00011 0.00000 0.00080 0.00080 1.97047 A52 1.92961 0.00064 0.00000 -0.00136 -0.00136 1.92824 A53 1.91288 0.00004 0.00000 0.00291 0.00291 1.91579 A54 1.88278 -0.00032 0.00000 -0.00196 -0.00196 1.88082 A55 1.88961 -0.00017 0.00000 -0.00222 -0.00223 1.88739 A56 1.87648 -0.00010 0.00000 0.00181 0.00181 1.87829 A57 1.90875 -0.00006 0.00000 0.00199 0.00199 1.91073 A58 1.96896 0.00003 0.00000 0.00133 0.00133 1.97029 A59 1.93117 -0.00049 0.00000 -0.00682 -0.00682 1.92434 A60 1.89004 0.00004 0.00000 -0.00052 -0.00052 1.88952 A61 1.87764 0.00029 0.00000 0.00126 0.00126 1.87890 A62 1.88462 0.00021 0.00000 0.00289 0.00289 1.88751 A63 1.91244 0.00044 0.00000 0.00714 0.00712 1.91956 A64 1.91634 0.00045 0.00000 0.00609 0.00607 1.92241 A65 1.98224 -0.00052 0.00000 -0.00952 -0.00951 1.97274 A66 1.87541 -0.00016 0.00000 0.00134 0.00129 1.87669 A67 1.88641 0.00005 0.00000 0.00070 0.00071 1.88713 A68 1.88777 -0.00027 0.00000 -0.00543 -0.00543 1.88234 A69 0.75619 -0.00048 0.00000 0.00178 0.00174 0.75793 A70 2.93080 -0.00532 0.00000 -0.03116 -0.03125 2.89955 A71 2.96436 -0.00846 0.00000 -0.04262 -0.04244 2.92192 D1 -3.04765 -0.00053 0.00000 -0.04155 -0.04154 -3.08919 D2 -0.91810 -0.00040 0.00000 -0.03939 -0.03938 -0.95748 D3 1.09699 -0.00029 0.00000 -0.03690 -0.03689 1.06010 D4 -0.93158 -0.00001 0.00000 -0.03166 -0.03168 -0.96326 D5 1.19797 0.00013 0.00000 -0.02950 -0.02952 1.16845 D6 -3.07012 0.00023 0.00000 -0.02701 -0.02703 -3.09716 D7 1.10504 -0.00057 0.00000 -0.03939 -0.03937 1.06567 D8 -3.04860 -0.00044 0.00000 -0.03723 -0.03721 -3.08581 D9 -1.03350 -0.00034 0.00000 -0.03474 -0.03472 -1.06823 D10 -0.97913 -0.00038 0.00000 -0.03973 -0.03972 -1.01885 D11 1.04929 -0.00021 0.00000 -0.04145 -0.04143 1.00785 D12 -3.11620 0.00020 0.00000 -0.03148 -0.03147 3.13552 D13 -3.12588 -0.00040 0.00000 -0.04188 -0.04190 3.11540 D14 -1.09747 -0.00023 0.00000 -0.04360 -0.04362 -1.14109 D15 1.02023 0.00018 0.00000 -0.03364 -0.03365 0.98658 D16 1.15228 -0.00044 0.00000 -0.04304 -0.04304 1.10924 D17 -3.10249 -0.00027 0.00000 -0.04476 -0.04476 3.13594 D18 -0.98479 0.00014 0.00000 -0.03479 -0.03479 -1.01958 D19 -3.10471 0.00005 0.00000 -0.02001 -0.02001 -3.12472 D20 -1.00701 0.00004 0.00000 -0.02003 -0.02004 -1.02705 D21 1.08040 -0.00001 0.00000 -0.02128 -0.02128 1.05911 D22 1.04876 0.00000 0.00000 -0.02152 -0.02152 1.02724 D23 -3.13672 -0.00000 0.00000 -0.02155 -0.02155 3.12491 D24 -1.04932 -0.00006 0.00000 -0.02279 -0.02279 -1.07211 D25 -0.96645 -0.00022 0.00000 -0.02418 -0.02418 -0.99063 D26 1.13125 -0.00022 0.00000 -0.02421 -0.02421 1.10704 D27 -3.06453 -0.00028 0.00000 -0.02546 -0.02545 -3.08998 D28 -3.11189 -0.00132 0.00000 -0.05032 -0.05024 3.12106 D29 0.89870 -0.00025 0.00000 -0.03913 -0.03917 0.85954 D30 -1.02798 0.00222 0.00000 -0.02139 -0.02141 -1.04938 D31 1.03188 -0.00161 0.00000 -0.04655 -0.04649 0.98539 D32 -1.24072 -0.00053 0.00000 -0.03536 -0.03542 -1.27613 D33 3.11579 0.00194 0.00000 -0.01762 -0.01766 3.09813 D34 -1.00647 -0.00148 0.00000 -0.04127 -0.04119 -1.04767 D35 3.00412 -0.00040 0.00000 -0.03008 -0.03012 2.97399 D36 1.07744 0.00207 0.00000 -0.01235 -0.01236 1.06507 D37 -2.97755 0.00022 0.00000 0.00939 0.00938 -2.96817 D38 0.82370 -0.00086 0.00000 0.01442 0.01442 0.83812 D39 -1.18928 -0.00145 0.00000 0.00807 0.00807 -1.18121 D40 -0.70891 0.00069 0.00000 0.00375 0.00366 -0.70524 D41 3.09234 -0.00040 0.00000 0.00877 0.00871 3.10104 D42 1.07936 -0.00099 0.00000 0.00242 0.00236 1.08171 D43 1.20678 0.00110 0.00000 0.00059 0.00065 1.20742 D44 -1.27517 0.00002 0.00000 0.00562 0.00569 -1.26948 D45 2.99504 -0.00057 0.00000 -0.00074 -0.00066 2.99438 D46 -1.67444 -0.00000 0.00000 0.02164 0.02163 -1.65281 D47 0.60607 0.00279 0.00000 0.04365 0.04433 0.65040 D48 2.63566 0.00084 0.00000 0.03169 0.03101 2.66667 D49 1.10296 0.00103 0.00000 0.00448 0.00449 1.10745 D50 -3.10426 0.00122 0.00000 0.00785 0.00783 -3.09644 D51 -0.96809 0.00103 0.00000 -0.00534 -0.00535 -0.97345 D52 -1.38382 -0.00004 0.00000 0.00831 0.00830 -1.37552 D53 0.69214 0.00015 0.00000 0.01167 0.01164 0.70378 D54 2.82831 -0.00004 0.00000 -0.00152 -0.00154 2.82678 D55 -3.06380 -0.00048 0.00000 -0.00499 -0.00498 -3.06878 D56 -0.98784 -0.00029 0.00000 -0.00162 -0.00164 -0.98948 D57 1.14834 -0.00048 0.00000 -0.01481 -0.01482 1.13351 D58 1.79303 0.00197 0.00000 0.00490 0.00485 1.79788 D59 -2.44155 0.00063 0.00000 0.00416 0.00408 -2.43747 D60 -0.44249 0.00005 0.00000 0.00387 0.00389 -0.43861 D61 -0.79485 0.00052 0.00000 0.01826 0.01821 -0.77665 D62 -2.86524 -0.00033 0.00000 0.00526 0.00522 -2.86002 D63 1.36750 0.00019 0.00000 0.00405 0.00403 1.37153 D64 0.65448 -0.00058 0.00000 -0.00692 -0.00698 0.64750 D65 0.93658 0.00246 0.00000 0.10453 0.10452 1.04110 D66 3.02651 0.00125 0.00000 0.09646 0.09645 3.12296 D67 -1.18896 0.00156 0.00000 0.10369 0.10370 -1.08526 D68 3.09068 -0.00107 0.00000 -0.00302 -0.00302 3.08766 D69 -1.08208 -0.00110 0.00000 -0.00596 -0.00596 -1.08804 D70 0.98337 -0.00081 0.00000 -0.00276 -0.00276 0.98061 D71 0.99787 0.00020 0.00000 0.00477 0.00478 1.00265 D72 3.10830 0.00017 0.00000 0.00183 0.00183 3.11014 D73 -1.10943 0.00046 0.00000 0.00503 0.00503 -1.10441 D74 -1.05318 0.00051 0.00000 0.01238 0.01238 -1.04079 D75 1.05725 0.00048 0.00000 0.00944 0.00944 1.06669 D76 3.12270 0.00077 0.00000 0.01264 0.01264 3.13534 D77 0.86154 0.00113 0.00000 0.06469 0.06467 0.92621 D78 2.96603 0.00115 0.00000 0.06628 0.06628 3.03231 D79 -1.20373 0.00110 0.00000 0.06602 0.06601 -1.13772 D80 2.99870 0.00024 0.00000 0.05514 0.05515 3.05384 D81 -1.17999 0.00026 0.00000 0.05674 0.05675 -1.12325 D82 0.93343 0.00021 0.00000 0.05648 0.05649 0.98992 D83 -1.22744 -0.00001 0.00000 0.04444 0.04444 -1.18299 D84 0.87706 0.00001 0.00000 0.04604 0.04605 0.92310 D85 2.99048 -0.00004 0.00000 0.04578 0.04578 3.03627 D86 -1.05186 0.00037 0.00000 0.02404 0.02400 -1.02786 D87 1.00407 0.00070 0.00000 0.03352 0.03352 1.03759 D88 3.11999 0.00033 0.00000 0.02443 0.02442 -3.13878 D89 3.06756 -0.00035 0.00000 0.02317 0.02316 3.09072 D90 -1.15970 -0.00001 0.00000 0.03265 0.03268 -1.12702 D91 0.95622 -0.00038 0.00000 0.02357 0.02358 0.97980 D92 1.01772 0.00028 0.00000 0.03115 0.03114 1.04886 D93 3.07365 0.00061 0.00000 0.04063 0.04065 3.11430 D94 -1.09362 0.00024 0.00000 0.03154 0.03155 -1.06206 Item Value Threshold Converged? Maximum Force 0.008463 0.000450 NO RMS Force 0.001204 0.000300 NO Maximum Displacement 0.444419 0.001800 NO RMS Displacement 0.115045 0.001200 NO Predicted change in Energy=-1.318771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219353 -0.096586 -0.211549 2 6 0 0.618219 -0.236959 1.262138 3 6 0 2.134278 -0.197589 1.483943 4 1 0 2.390980 -0.317068 2.543392 5 1 0 2.636108 -0.999324 0.927344 6 1 0 2.558198 0.754915 1.142280 7 1 0 0.143736 0.566039 1.845157 8 1 0 0.215238 -1.179231 1.661554 9 6 0 -1.296818 -0.061080 -0.441640 10 1 0 -1.760259 -0.978973 -0.045217 11 1 0 -1.721176 0.774163 0.133985 12 6 0 -1.653983 0.088140 -1.921772 13 6 0 -3.045637 0.110686 -2.295664 14 1 0 -3.229109 0.047953 -3.366039 15 6 0 -4.030004 0.995323 -1.561353 16 1 0 -3.740772 2.044851 -1.718403 17 1 0 -5.045013 0.857369 -1.940316 18 1 0 -4.026637 0.796199 -0.486810 19 1 0 -1.100355 -0.637410 -2.532341 20 1 0 0.650551 0.816321 -0.640783 21 1 0 0.649689 -0.935178 -0.781238 22 1 0 -1.146748 1.170313 -2.307808 23 8 0 -0.158955 2.173843 -2.710785 24 6 0 -0.522185 3.508348 -2.781782 25 6 0 -1.021131 4.055642 -1.418156 26 1 0 -1.261112 5.128266 -1.449558 27 1 0 -1.923128 3.520093 -1.096376 28 1 0 -0.251594 3.900136 -0.652008 29 6 0 0.723330 4.332503 -3.204434 30 1 0 1.149292 3.907285 -4.121499 31 1 0 0.492514 5.391426 -3.390478 32 1 0 1.494484 4.282549 -2.424944 33 6 0 -1.636480 3.735373 -3.840467 34 1 0 -1.289153 3.403761 -4.827762 35 1 0 -2.524932 3.143619 -3.586830 36 1 0 -1.944453 4.787774 -3.921924 37 35 0 -4.029538 -2.019085 -1.905465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533151 0.000000 3 C 2.559655 1.532704 0.000000 4 H 3.514865 2.188770 1.096633 0.000000 5 H 2.820056 2.182926 1.097459 1.771207 0.000000 6 H 2.833391 2.182132 1.097136 1.772068 1.769074 7 H 2.162135 1.099932 2.162373 2.513467 3.082963 8 H 2.163481 1.099910 2.162840 2.500963 2.536147 9 C 1.533942 2.569272 3.936867 4.751400 4.268762 10 H 2.173738 2.813702 4.256326 4.936781 4.502703 11 H 2.154820 2.787089 4.198954 4.889361 4.770807 12 C 2.543300 3.925032 5.102103 6.038511 5.263547 13 C 3.879002 5.118852 6.419656 7.290833 6.625868 14 H 4.675851 6.025207 7.235229 8.163334 7.343752 15 C 4.590345 5.576432 6.978197 7.733068 7.389809 16 H 4.747521 5.752485 7.056895 7.831983 7.545302 17 H 5.622474 6.597383 8.023759 8.762245 8.406570 18 H 4.347558 5.069607 6.544337 7.183822 7.043856 19 H 2.724003 4.184725 5.175599 6.168882 5.105052 20 H 1.097075 2.175213 2.782790 3.801662 3.114165 21 H 1.101350 2.159603 2.806971 3.803593 2.620921 22 H 2.804562 4.223747 5.197467 6.185626 5.429874 23 O 3.397668 4.711697 5.336512 6.349267 5.578293 24 C 4.489045 5.628600 6.243971 7.174805 6.637133 25 C 4.498411 5.319574 6.038937 6.815935 6.665542 26 H 5.569877 6.298478 6.964110 7.676789 7.641030 27 H 4.295755 5.112384 6.077972 6.825192 6.731062 28 H 4.048405 4.640699 5.200579 5.914270 5.902362 29 C 5.369189 6.390720 6.670337 7.578725 7.011325 30 H 5.673049 6.814715 7.017205 7.987974 7.195571 31 H 6.348108 7.303516 7.595555 8.449964 8.005014 32 H 5.069704 5.898166 5.979998 6.829681 6.359191 33 C 5.594379 6.848333 7.618146 8.567168 7.962687 34 H 5.986438 7.347094 8.032884 9.040015 8.241121 35 H 5.424256 6.694789 7.654061 8.586162 8.011122 36 H 6.504300 7.660922 8.409120 9.308905 8.831050 37 Br 4.961696 5.900112 7.266262 7.994513 7.314066 6 7 8 9 10 6 H 0.000000 7 H 2.521772 0.000000 8 H 3.082211 1.756357 0.000000 9 C 4.246858 2.774512 2.821347 0.000000 10 H 4.802665 3.096091 2.618350 1.102023 0.000000 11 H 4.396598 2.539552 3.146254 1.099570 1.762705 12 C 5.251236 4.201183 4.235616 1.529910 2.161362 13 C 6.605866 5.246508 5.287416 2.554462 2.811417 14 H 7.370051 6.229050 6.216606 3.506814 3.773587 15 C 7.125436 5.404508 5.756552 3.136885 3.368717 16 H 7.037363 5.474966 6.121179 3.469580 3.983152 17 H 8.204982 6.429448 6.692641 4.139873 4.213450 18 H 6.783487 4.783624 5.148912 2.861621 2.912509 19 H 5.369024 4.707286 4.428668 2.177564 2.595751 20 H 2.611934 2.549391 3.077739 2.145167 3.064276 21 H 3.193547 3.067180 2.493099 2.160617 2.520217 22 H 5.079595 4.390628 4.809490 2.240856 3.180431 23 O 4.923656 4.840792 5.522724 3.382106 4.428282 24 C 5.698106 5.523513 6.500801 4.337873 5.399784 25 C 5.501112 4.917668 6.198154 4.239928 5.270543 26 H 6.358534 5.800229 7.186316 5.286444 6.286469 27 H 5.721894 4.653061 5.853411 3.694015 4.623100 28 H 4.583319 4.184295 5.600934 4.102193 5.142954 29 C 5.921132 6.326179 7.369885 5.569345 6.660379 30 H 6.295222 6.912022 7.758144 5.939086 6.996933 31 H 6.805158 7.128665 8.292975 6.451913 7.539744 32 H 5.128428 5.819856 6.940243 5.531002 6.628730 33 C 7.162836 6.748345 7.606209 5.106903 6.053454 34 H 7.580231 7.391460 8.085680 5.589566 6.504078 35 H 7.342248 6.578160 7.330832 4.655167 5.488489 36 H 7.885682 7.445993 8.452493 6.003599 6.951126 37 Br 7.770592 6.177884 5.607772 3.666650 3.113195 11 12 13 14 15 11 H 0.000000 12 C 2.168243 0.000000 13 C 2.845627 1.441182 0.000000 14 H 3.879614 2.137415 1.087796 0.000000 15 C 2.872938 2.568727 1.513530 2.189939 0.000000 16 H 3.020722 2.867885 2.134816 2.638959 1.099922 17 H 3.918870 3.477232 2.163634 2.446498 1.092194 18 H 2.387682 2.861809 2.168926 3.079916 1.092842 19 H 3.080138 1.098054 2.097567 2.386707 3.491630 20 H 2.495422 2.735335 4.110762 4.803038 4.773582 21 H 3.062757 2.766750 4.128287 4.763698 5.122006 22 H 2.539538 1.255949 2.174566 2.591480 2.983451 23 O 3.534453 2.684736 3.572378 3.791386 4.206558 24 C 4.173133 3.703836 4.260074 4.432056 4.484366 25 C 3.696932 4.049099 4.520102 4.973025 4.294109 26 H 4.655908 5.077421 5.392267 5.775421 4.975991 27 H 3.015742 3.540059 3.784492 4.348875 3.321083 28 H 3.542480 4.255621 4.986804 5.574125 4.851931 29 C 5.457328 5.031049 5.731903 5.831402 6.035782 30 H 6.013749 5.223314 5.945189 5.885197 6.469851 31 H 6.216218 5.906723 6.450066 6.511818 6.566931 32 H 5.403457 5.268689 6.167159 6.413251 6.486263 33 C 4.957036 4.121165 4.184554 4.044578 4.293156 34 H 5.632083 4.423936 4.510111 4.142644 4.897169 35 H 4.483838 3.587049 3.337203 3.182414 3.314056 36 H 5.710457 5.115812 5.072720 4.942191 4.929960 37 Br 4.158140 3.175520 2.378285 2.654545 3.033986 16 17 18 19 20 16 H 0.000000 17 H 1.777752 0.000000 18 H 1.776984 1.775813 0.000000 19 H 3.850821 4.259717 3.847409 0.000000 20 H 4.685539 5.842083 4.679765 2.959223 0.000000 21 H 5.388414 6.081638 4.995236 2.493528 1.757122 22 H 2.800210 3.928035 3.427791 1.822205 2.476806 23 O 3.718989 5.118623 4.669361 2.970055 2.604434 24 C 3.692141 5.309589 4.990374 4.193306 3.634033 25 C 3.395567 5.166549 4.530390 4.824150 3.727202 26 H 3.965910 5.727069 5.228941 5.868670 4.785545 27 H 2.422207 4.189093 3.495128 4.474794 3.760555 28 H 4.093122 5.821945 4.890058 4.984514 3.213084 29 C 5.231620 6.851885 6.515605 5.336438 4.352142 30 H 5.758147 7.240785 7.048408 5.314188 4.681686 31 H 5.649434 7.302387 7.068955 6.294481 5.340167 32 H 5.737107 7.398091 6.811297 5.563337 3.988758 33 C 3.433521 4.848874 5.059507 4.595634 4.897893 34 H 4.186309 5.378470 5.756480 4.651416 5.290377 35 H 2.485272 3.780047 4.168407 4.175829 4.917236 36 H 3.950430 5.384081 5.662876 5.663574 5.768221 37 Br 4.078474 3.050638 3.152525 3.298804 5.616243 21 22 23 24 25 21 H 0.000000 22 H 3.160806 0.000000 23 O 3.747409 1.464650 0.000000 24 C 5.012024 2.465997 1.384875 0.000000 25 C 5.301471 3.021984 2.440370 1.551759 0.000000 26 H 6.392431 4.051552 3.396183 2.223729 1.099591 27 H 5.154429 2.755322 2.744269 2.191660 1.097248 28 H 4.920292 3.315858 2.688351 2.182351 1.096974 29 C 5.798773 3.781610 2.383679 1.552151 2.512088 30 H 5.903930 4.006531 2.589680 2.178951 3.469987 31 H 6.845345 4.655872 3.352496 2.223984 2.822321 32 H 5.535352 4.083606 2.694848 2.189446 2.719086 33 C 6.033199 3.027939 2.428505 1.553708 2.519686 34 H 6.241783 3.370273 2.696597 2.187513 3.481695 35 H 5.880999 2.725661 2.702918 2.189093 2.792195 36 H 7.024647 4.040759 3.389321 2.227039 2.767200 37 Br 4.932941 4.317941 5.762864 6.604693 6.796344 26 27 28 29 30 26 H 0.000000 27 H 1.774606 0.000000 28 H 1.778627 1.770853 0.000000 29 C 2.766015 3.479606 2.766279 0.000000 30 H 3.800015 4.329094 3.741644 1.096933 0.000000 31 H 2.628997 3.821010 3.205754 1.099639 1.780006 32 H 3.043012 3.745197 2.517603 1.097624 1.771519 33 C 2.792401 2.767409 3.480133 2.515910 2.805184 34 H 3.793016 3.786648 4.331263 2.747334 2.588118 35 H 3.178679 2.589646 3.788610 3.480069 3.790644 36 H 2.587564 3.096965 3.787615 2.799844 3.222786 37 Br 7.678324 5.981144 7.133106 8.038640 8.176365 31 32 33 34 35 31 H 0.000000 32 H 1.779271 0.000000 33 C 2.734523 3.479374 0.000000 34 H 3.031656 3.780799 1.097886 0.000000 35 H 3.767781 4.336225 1.097202 1.770519 0.000000 36 H 2.566250 3.784506 1.099560 1.779172 1.775526 37 Br 8.807377 8.396146 6.525698 6.742164 5.634211 36 37 36 H 0.000000 37 Br 7.399123 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503060 2.343533 -0.301528 2 6 0 -0.557938 3.649916 0.499037 3 6 0 -1.515755 4.685691 -0.100081 4 1 0 -1.522056 5.614837 0.482372 5 1 0 -1.230132 4.939613 -1.128847 6 1 0 -2.543243 4.302133 -0.129357 7 1 0 -0.860019 3.429817 1.533519 8 1 0 0.451792 4.081198 0.564168 9 6 0 0.395742 1.270487 0.325930 10 1 0 1.423682 1.653549 0.431086 11 1 0 0.036944 1.061506 1.344088 12 6 0 0.417494 -0.019278 -0.496664 13 6 0 1.241251 -1.111523 -0.043421 14 1 0 1.344221 -1.927958 -0.754850 15 6 0 1.199650 -1.565044 1.399964 16 1 0 0.189976 -1.942853 1.618249 17 1 0 1.915400 -2.369531 1.582695 18 1 0 1.413519 -0.742452 2.086919 19 1 0 0.608360 0.196324 -1.556290 20 1 0 -1.508952 1.920927 -0.416233 21 1 0 -0.145014 2.561544 -1.319980 22 1 0 -0.765616 -0.438379 -0.541514 23 8 0 -2.185872 -0.550619 -0.881333 24 6 0 -3.009561 -1.376857 -0.135179 25 6 0 -3.052660 -0.968605 1.361294 26 1 0 -3.745479 -1.584247 1.952975 27 1 0 -2.056490 -1.058123 1.812496 28 1 0 -3.364917 0.079142 1.451153 29 6 0 -4.450174 -1.274024 -0.703716 30 1 0 -4.432465 -1.470830 -1.782704 31 1 0 -5.146587 -1.984484 -0.235251 32 1 0 -4.845323 -0.260609 -0.556655 33 6 0 -2.556027 -2.860017 -0.227649 34 1 0 -2.566804 -3.191082 -1.274374 35 1 0 -1.528055 -2.964550 0.141401 36 1 0 -3.193681 -3.541840 0.353339 37 35 0 3.540118 -0.531554 -0.230733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4970425 0.2635683 0.1866047 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1131.4509665362 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999988 0.002524 0.002727 0.003110 Ang= 0.56 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= 20940492. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 654. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1798 764. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 654. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2184 204. Error on total polarization charges = 0.01009 SCF Done: E(RB3LYP) = -3080.64315766 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0068 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 0.000097581 -0.000122313 0.000106359 2 6 -0.000080521 0.000048428 -0.000005151 3 6 0.000006541 -0.000180514 -0.000018746 4 1 -0.000012522 0.000057067 0.000024488 5 1 -0.000019096 -0.000025633 0.000053974 6 1 -0.000006274 -0.000019530 -0.000041008 7 1 0.000193370 0.000137574 0.000023755 8 1 -0.000181493 0.000077199 0.000033818 9 6 -0.000002539 0.000056297 -0.000048169 10 1 -0.000055553 -0.000090462 -0.000173249 11 1 0.000048596 -0.000089076 0.000227537 12 6 -0.000019720 0.000040033 -0.000476163 13 6 -0.001755500 0.002182919 0.001925937 14 1 0.000013638 -0.000271623 0.000112396 15 6 0.001723566 -0.002673024 -0.001751127 16 1 0.000058775 0.000176015 0.000269454 17 1 -0.000118706 0.000284063 0.000291955 18 1 -0.000143414 0.000837448 -0.000014276 19 1 0.000058736 0.000077606 0.000031756 20 1 -0.000121272 0.000437904 -0.000490757 21 1 0.000168081 -0.000037149 0.000150733 22 1 0.000124811 -0.000326661 -0.000147322 23 8 0.000192555 0.000012781 0.000810263 24 6 -0.000341631 0.000186310 -0.000710891 25 6 -0.000039711 -0.000213568 0.000170397 26 1 0.000042216 -0.000000500 -0.000011408 27 1 -0.000333234 -0.000084905 -0.000045106 28 1 0.000175619 -0.000210395 -0.000074477 29 6 -0.000081379 0.000090985 -0.000041917 30 1 -0.000259752 0.000187397 -0.000303400 31 1 0.000113540 0.000115832 0.000484361 32 1 0.000122208 -0.000336178 0.000005793 33 6 0.000302768 -0.000279076 -0.000172425 34 1 0.000007406 -0.000141557 0.000186958 35 1 -0.000230133 0.000106416 0.000171074 36 1 0.000149875 -0.000010354 -0.000172218 37 35 0.000202568 0.000000243 -0.000383196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002673024 RMS 0.000518385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002373024 RMS 0.000300743 Search for a saddle point. Step number 45 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 22 24 33 34 35 36 39 43 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 --- -0.03131 -0.00108 0.00202 0.00208 0.00305 Eigenvalues --- 0.00325 0.00423 0.00637 0.00673 0.00931 Eigenvalues --- 0.01612 0.01975 0.02124 0.02781 0.03112 Eigenvalues --- 0.03354 0.03463 0.03710 0.03953 0.03982 Eigenvalues --- 0.04033 0.04069 0.04186 0.04449 0.04556 Eigenvalues --- 0.04581 0.04603 0.04642 0.04717 0.04724 Eigenvalues --- 0.04820 0.04837 0.04877 0.05349 0.06034 Eigenvalues --- 0.06372 0.06527 0.06719 0.06889 0.07160 Eigenvalues --- 0.07454 0.07595 0.07781 0.08541 0.09792 Eigenvalues --- 0.10000 0.11150 0.11505 0.11755 0.11972 Eigenvalues --- 0.12248 0.12391 0.12494 0.12557 0.12925 Eigenvalues --- 0.13326 0.13582 0.13661 0.14166 0.14425 Eigenvalues --- 0.14593 0.15748 0.16125 0.16346 0.17376 Eigenvalues --- 0.17847 0.18128 0.18478 0.20264 0.22037 Eigenvalues --- 0.22858 0.24326 0.24474 0.25738 0.27871 Eigenvalues --- 0.28468 0.29559 0.31379 0.31949 0.32295 Eigenvalues --- 0.32455 0.32668 0.32713 0.32747 0.32938 Eigenvalues --- 0.33040 0.33142 0.33186 0.33276 0.33329 Eigenvalues --- 0.33404 0.33479 0.33541 0.33628 0.33744 Eigenvalues --- 0.33867 0.33936 0.34054 0.34210 0.34295 Eigenvalues --- 0.34481 0.38708 0.44762 0.76220 1.64031 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.69772 -0.40353 -0.39779 0.12723 0.11438 R14 D61 D44 A44 D47 1 0.10298 0.10131 0.09785 0.09498 -0.09023 RFO step: Lambda0=4.007455002D-07 Lambda=-1.95387165D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20332560 RMS(Int)= 0.02383348 Iteration 2 RMS(Cart)= 0.04162401 RMS(Int)= 0.00078160 Iteration 3 RMS(Cart)= 0.00132806 RMS(Int)= 0.00007229 Iteration 4 RMS(Cart)= 0.00000199 RMS(Int)= 0.00007227 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89724 0.00007 0.00000 0.00071 0.00071 2.89795 R2 2.89873 -0.00000 0.00000 0.00270 0.00270 2.90143 R3 2.07317 0.00051 0.00000 0.00389 0.00389 2.07706 R4 2.08125 0.00002 0.00000 0.00016 0.00016 2.08141 R5 2.89639 -0.00005 0.00000 -0.00078 -0.00078 2.89561 R6 2.07857 0.00003 0.00000 0.00007 0.00007 2.07864 R7 2.07853 0.00001 0.00000 0.00065 0.00065 2.07917 R8 2.07234 0.00002 0.00000 0.00027 0.00027 2.07261 R9 2.07390 -0.00002 0.00000 -0.00037 -0.00037 2.07352 R10 2.07329 -0.00000 0.00000 0.00025 0.00025 2.07354 R11 2.08252 0.00004 0.00000 -0.00043 -0.00043 2.08209 R12 2.07789 0.00003 0.00000 0.00034 0.00034 2.07822 R13 2.89111 -0.00014 0.00000 0.00123 0.00123 2.89234 R14 2.72344 -0.00010 0.00000 -0.00099 -0.00099 2.72245 R15 2.07502 -0.00004 0.00000 -0.00060 -0.00060 2.07442 R16 2.37340 -0.00086 0.00000 -0.00664 -0.00664 2.36676 R17 2.05564 -0.00009 0.00000 -0.00070 -0.00070 2.05493 R18 2.86016 -0.00237 0.00000 -0.02489 -0.02493 2.83523 R19 4.49431 -0.00016 0.00000 -0.00237 -0.00225 4.49205 R20 2.07855 0.00014 0.00000 0.00156 0.00156 2.08011 R21 2.06395 -0.00003 0.00000 -0.00052 -0.00052 2.06343 R22 2.06517 -0.00024 0.00000 -0.00149 -0.00127 2.06390 R23 5.95741 0.00001 0.00000 0.08297 0.08282 6.04023 R24 2.76779 -0.00062 0.00000 -0.01425 -0.01425 2.75354 R25 2.61703 -0.00041 0.00000 0.00145 0.00145 2.61848 R26 2.93240 -0.00008 0.00000 0.00111 0.00111 2.93351 R27 2.93314 -0.00010 0.00000 -0.00298 -0.00298 2.93016 R28 2.93608 -0.00022 0.00000 -0.00629 -0.00629 2.92979 R29 2.07793 -0.00001 0.00000 -0.00007 -0.00007 2.07786 R30 2.07350 0.00031 0.00000 0.00147 0.00147 2.07496 R31 2.07298 0.00010 0.00000 0.00096 0.00096 2.07394 R32 2.07290 0.00007 0.00000 0.00177 0.00177 2.07467 R33 2.07802 0.00001 0.00000 -0.00015 -0.00015 2.07787 R34 2.07421 0.00011 0.00000 -0.00001 -0.00001 2.07420 R35 2.07470 -0.00012 0.00000 -0.00190 -0.00190 2.07280 R36 2.07341 0.00017 0.00000 0.00180 0.00180 2.07521 R37 2.07787 -0.00004 0.00000 -0.00008 -0.00008 2.07779 A1 1.98608 -0.00037 0.00000 -0.00833 -0.00835 1.97772 A2 1.92838 0.00024 0.00000 -0.00201 -0.00205 1.92633 A3 1.90269 0.00011 0.00000 0.00185 0.00187 1.90456 A4 1.88656 -0.00006 0.00000 -0.00207 -0.00211 1.88445 A5 1.90312 0.00017 0.00000 0.00416 0.00417 1.90729 A6 1.85214 -0.00006 0.00000 0.00757 0.00757 1.85971 A7 1.97587 0.00018 0.00000 0.00495 0.00495 1.98082 A8 1.90755 -0.00005 0.00000 -0.00398 -0.00398 1.90357 A9 1.90940 -0.00004 0.00000 0.00090 0.00090 1.91030 A10 1.90840 -0.00009 0.00000 -0.00157 -0.00157 1.90684 A11 1.90906 -0.00004 0.00000 -0.00102 -0.00103 1.90803 A12 1.84927 0.00003 0.00000 0.00043 0.00043 1.84970 A13 1.94824 -0.00002 0.00000 -0.00134 -0.00134 1.94691 A14 1.93921 0.00001 0.00000 0.00142 0.00142 1.94064 A15 1.93845 -0.00002 0.00000 -0.00059 -0.00059 1.93786 A16 1.87900 0.00001 0.00000 0.00047 0.00048 1.87947 A17 1.88073 0.00001 0.00000 -0.00081 -0.00081 1.87992 A18 1.87508 0.00001 0.00000 0.00088 0.00088 1.87596 A19 1.92029 0.00017 0.00000 0.00110 0.00109 1.92139 A20 1.89707 -0.00018 0.00000 -0.00474 -0.00475 1.89232 A21 1.95857 -0.00003 0.00000 -0.00042 -0.00043 1.95814 A22 1.85676 -0.00001 0.00000 0.00155 0.00155 1.85831 A23 1.90825 0.00004 0.00000 0.00542 0.00542 1.91366 A24 1.92014 0.00001 0.00000 -0.00287 -0.00288 1.91726 A25 2.06912 0.00015 0.00000 0.00192 0.00184 2.07096 A26 1.93457 0.00014 0.00000 0.00616 0.00620 1.94076 A27 1.86202 -0.00063 0.00000 -0.02162 -0.02159 1.84042 A28 1.93151 -0.00005 0.00000 0.00475 0.00466 1.93617 A29 1.87210 0.00030 0.00000 0.00640 0.00636 1.87846 A30 1.76685 0.00006 0.00000 0.00083 0.00083 1.76768 A31 2.00121 -0.00005 0.00000 -0.00420 -0.00424 1.99696 A32 2.10750 0.00009 0.00000 0.00794 0.00767 2.11517 A33 1.92081 -0.00019 0.00000 0.00162 0.00168 1.92249 A34 1.98385 -0.00002 0.00000 0.00281 0.00303 1.98687 A35 1.61083 -0.00021 0.00000 -0.01851 -0.01859 1.59224 A36 1.74645 0.00035 0.00000 0.00419 0.00419 1.75064 A37 1.89380 -0.00003 0.00000 -0.00200 -0.00182 1.89197 A38 1.94148 0.00032 0.00000 0.01760 0.01747 1.95894 A39 1.94823 0.00048 0.00000 0.01384 0.01366 1.96189 A40 1.89163 -0.00006 0.00000 -0.00609 -0.00618 1.88544 A41 1.88961 -0.00043 0.00000 -0.01848 -0.01854 1.87107 A42 1.89759 -0.00031 0.00000 -0.00639 -0.00653 1.89106 A43 1.28725 -0.00042 0.00000 -0.04193 -0.04186 1.24539 A44 2.09147 -0.00125 0.00000 -0.01670 -0.01670 2.07476 A45 1.95967 -0.00053 0.00000 -0.01072 -0.01072 1.94895 A46 1.89142 0.00013 0.00000 0.00104 0.00102 1.89244 A47 1.94318 0.00018 0.00000 0.00137 0.00138 1.94456 A48 1.88602 0.00011 0.00000 0.00050 0.00048 1.88650 A49 1.89299 0.00023 0.00000 0.00487 0.00486 1.89785 A50 1.88848 -0.00010 0.00000 0.00337 0.00336 1.89184 A51 1.97047 0.00005 0.00000 0.00136 0.00136 1.97183 A52 1.92824 -0.00006 0.00000 -0.00662 -0.00662 1.92162 A53 1.91579 -0.00032 0.00000 -0.00088 -0.00089 1.91490 A54 1.88082 0.00001 0.00000 0.00297 0.00297 1.88379 A55 1.88739 0.00016 0.00000 0.00194 0.00194 1.88932 A56 1.87829 0.00018 0.00000 0.00148 0.00147 1.87975 A57 1.91073 -0.00002 0.00000 0.01228 0.01228 1.92301 A58 1.97029 0.00005 0.00000 0.00152 0.00147 1.97176 A59 1.92434 -0.00020 0.00000 -0.01731 -0.01730 1.90705 A60 1.88952 0.00004 0.00000 -0.00079 -0.00084 1.88868 A61 1.87890 0.00013 0.00000 0.00206 0.00212 1.88102 A62 1.88751 0.00001 0.00000 0.00243 0.00240 1.88990 A63 1.91956 -0.00018 0.00000 -0.00796 -0.00796 1.91159 A64 1.92241 0.00004 0.00000 0.00432 0.00432 1.92673 A65 1.97274 0.00006 0.00000 0.00072 0.00071 1.97345 A66 1.87669 0.00009 0.00000 0.00500 0.00501 1.88171 A67 1.88713 0.00004 0.00000 -0.00052 -0.00054 1.88659 A68 1.88234 -0.00003 0.00000 -0.00125 -0.00126 1.88108 A69 0.75793 -0.00036 0.00000 -0.01314 -0.01329 0.74465 A70 2.89955 -0.00091 0.00000 -0.01307 -0.01306 2.88649 A71 2.92192 0.00130 0.00000 0.02799 0.02800 2.94993 D1 -3.08919 -0.00004 0.00000 -0.08220 -0.08220 3.11180 D2 -0.95748 -0.00007 0.00000 -0.08373 -0.08374 -1.04122 D3 1.06010 -0.00008 0.00000 -0.08494 -0.08494 0.97516 D4 -0.96326 -0.00021 0.00000 -0.09235 -0.09234 -1.05559 D5 1.16845 -0.00024 0.00000 -0.09388 -0.09387 1.07457 D6 -3.09716 -0.00025 0.00000 -0.09508 -0.09508 3.09095 D7 1.06567 -0.00008 0.00000 -0.08324 -0.08324 0.98243 D8 -3.08581 -0.00011 0.00000 -0.08478 -0.08478 3.11260 D9 -1.06823 -0.00012 0.00000 -0.08598 -0.08598 -1.15421 D10 -1.01885 -0.00013 0.00000 -0.18812 -0.18811 -1.20696 D11 1.00785 -0.00015 0.00000 -0.18837 -0.18836 0.81949 D12 3.13552 -0.00028 0.00000 -0.19555 -0.19553 2.93998 D13 3.11540 -0.00014 0.00000 -0.17836 -0.17837 2.93703 D14 -1.14109 -0.00016 0.00000 -0.17861 -0.17862 -1.31970 D15 0.98658 -0.00029 0.00000 -0.18579 -0.18579 0.80079 D16 1.10924 -0.00013 0.00000 -0.18836 -0.18836 0.92088 D17 3.13594 -0.00014 0.00000 -0.18860 -0.18861 2.94733 D18 -1.01958 -0.00027 0.00000 -0.19578 -0.19578 -1.21536 D19 -3.12472 -0.00006 0.00000 -0.06254 -0.06254 3.09593 D20 -1.02705 -0.00005 0.00000 -0.06187 -0.06187 -1.08891 D21 1.05911 -0.00004 0.00000 -0.06020 -0.06020 0.99891 D22 1.02724 -0.00005 0.00000 -0.05966 -0.05966 0.96758 D23 3.12491 -0.00005 0.00000 -0.05899 -0.05899 3.06592 D24 -1.07211 -0.00004 0.00000 -0.05733 -0.05733 -1.12944 D25 -0.99063 -0.00002 0.00000 -0.05873 -0.05873 -1.04936 D26 1.10704 -0.00001 0.00000 -0.05806 -0.05806 1.04898 D27 -3.08998 -0.00000 0.00000 -0.05639 -0.05639 3.13681 D28 3.12106 0.00031 0.00000 -0.06776 -0.06777 3.05329 D29 0.85954 0.00010 0.00000 -0.08288 -0.08288 0.77665 D30 -1.04938 0.00029 0.00000 -0.07562 -0.07561 -1.12499 D31 0.98539 0.00008 0.00000 -0.07270 -0.07272 0.91267 D32 -1.27613 -0.00012 0.00000 -0.08783 -0.08783 -1.36396 D33 3.09813 0.00006 0.00000 -0.08056 -0.08056 3.01757 D34 -1.04767 0.00007 0.00000 -0.07608 -0.07609 -1.12376 D35 2.97399 -0.00014 0.00000 -0.09121 -0.09120 2.88279 D36 1.06507 0.00005 0.00000 -0.08394 -0.08393 0.98114 D37 -2.96817 -0.00014 0.00000 0.00419 0.00418 -2.96399 D38 0.83812 -0.00015 0.00000 -0.00657 -0.00662 0.83150 D39 -1.18121 -0.00052 0.00000 -0.01909 -0.01911 -1.20033 D40 -0.70524 0.00015 0.00000 0.01994 0.01997 -0.68528 D41 3.10104 0.00014 0.00000 0.00917 0.00917 3.11021 D42 1.08171 -0.00023 0.00000 -0.00334 -0.00333 1.07838 D43 1.20742 0.00036 0.00000 0.02638 0.02641 1.23383 D44 -1.26948 0.00035 0.00000 0.01561 0.01561 -1.25387 D45 2.99438 -0.00002 0.00000 0.00309 0.00311 2.99749 D46 -1.65281 0.00036 0.00000 0.18508 0.18494 -1.46787 D47 0.65040 -0.00031 0.00000 0.16370 0.16369 0.81410 D48 2.66667 0.00026 0.00000 0.18030 0.18044 2.84711 D49 1.10745 -0.00011 0.00000 0.03030 0.03032 1.13777 D50 -3.09644 -0.00002 0.00000 0.03211 0.03208 -3.06436 D51 -0.97345 0.00015 0.00000 0.04602 0.04617 -0.92727 D52 -1.37552 -0.00010 0.00000 0.02212 0.02214 -1.35338 D53 0.70378 -0.00001 0.00000 0.02392 0.02390 0.72768 D54 2.82678 0.00015 0.00000 0.03783 0.03799 2.86476 D55 -3.06878 -0.00003 0.00000 0.04018 0.04026 -3.02852 D56 -0.98948 0.00006 0.00000 0.04199 0.04202 -0.94746 D57 1.13351 0.00023 0.00000 0.05589 0.05611 1.18962 D58 1.79788 0.00013 0.00000 0.00342 0.00369 1.80156 D59 -2.43747 -0.00006 0.00000 -0.00878 -0.00848 -2.44596 D60 -0.43861 -0.00009 0.00000 -0.00932 -0.00884 -0.44744 D61 -0.77665 -0.00013 0.00000 -0.02275 -0.02255 -0.79920 D62 -2.86002 -0.00011 0.00000 -0.01677 -0.01650 -2.87651 D63 1.37153 0.00038 0.00000 0.00424 0.00425 1.37578 D64 0.64750 -0.00036 0.00000 0.01767 0.01763 0.66513 D65 1.04110 -0.00021 0.00000 -0.15502 -0.15502 0.88608 D66 3.12296 -0.00031 0.00000 -0.16027 -0.16026 2.96270 D67 -1.08526 -0.00025 0.00000 -0.15466 -0.15467 -1.23993 D68 3.08766 -0.00010 0.00000 0.02461 0.02462 3.11228 D69 -1.08804 -0.00010 0.00000 0.02464 0.02464 -1.06340 D70 0.98061 -0.00011 0.00000 0.02186 0.02187 1.00247 D71 1.00265 -0.00001 0.00000 0.02950 0.02949 1.03214 D72 3.11014 -0.00000 0.00000 0.02952 0.02951 3.13965 D73 -1.10441 -0.00002 0.00000 0.02674 0.02674 -1.07767 D74 -1.04079 -0.00007 0.00000 0.02263 0.02262 -1.01817 D75 1.06669 -0.00007 0.00000 0.02265 0.02264 1.08933 D76 3.13534 -0.00008 0.00000 0.01987 0.01987 -3.12798 D77 0.92621 0.00050 0.00000 0.18315 0.18313 1.10934 D78 3.03231 0.00056 0.00000 0.19176 0.19176 -3.05911 D79 -1.13772 0.00047 0.00000 0.18355 0.18358 -0.95414 D80 3.05384 -0.00000 0.00000 0.17111 0.17108 -3.05826 D81 -1.12325 0.00007 0.00000 0.17972 0.17971 -0.94353 D82 0.98992 -0.00002 0.00000 0.17150 0.17153 1.16144 D83 -1.18299 0.00027 0.00000 0.17894 0.17891 -1.00409 D84 0.92310 0.00034 0.00000 0.18754 0.18754 1.11064 D85 3.03627 0.00025 0.00000 0.17933 0.17935 -3.06757 D86 -1.02786 -0.00008 0.00000 0.05994 0.05995 -0.96791 D87 1.03759 -0.00006 0.00000 0.06384 0.06384 1.10143 D88 -3.13878 -0.00004 0.00000 0.06581 0.06580 -3.07298 D89 3.09072 0.00031 0.00000 0.06919 0.06920 -3.12326 D90 -1.12702 0.00033 0.00000 0.07309 0.07309 -1.05393 D91 0.97980 0.00036 0.00000 0.07505 0.07505 1.05485 D92 1.04886 0.00012 0.00000 0.06415 0.06415 1.11301 D93 3.11430 0.00013 0.00000 0.06805 0.06804 -3.10085 D94 -1.06206 0.00016 0.00000 0.07001 0.07000 -0.99206 Item Value Threshold Converged? Maximum Force 0.002373 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 1.068113 0.001800 NO RMS Displacement 0.229598 0.001200 NO Predicted change in Energy=-1.881519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215779 -0.142934 -0.284667 2 6 0 0.657081 0.081304 1.166772 3 6 0 2.165026 -0.087924 1.379795 4 1 0 2.451673 0.124239 2.416975 5 1 0 2.485963 -1.111261 1.147930 6 1 0 2.732978 0.590689 0.731015 7 1 0 0.357469 1.091840 1.481391 8 1 0 0.116022 -0.614009 1.825823 9 6 0 -1.300857 -0.013324 -0.485621 10 1 0 -1.820318 -0.854185 0.001275 11 1 0 -1.641948 0.900333 0.022647 12 6 0 -1.685314 0.041151 -1.966106 13 6 0 -3.082510 0.051179 -2.317168 14 1 0 -3.280510 -0.084683 -3.377747 15 6 0 -4.048964 0.972551 -1.633019 16 1 0 -3.777471 2.009389 -1.883813 17 1 0 -5.078553 0.805288 -1.955906 18 1 0 -4.010866 0.882741 -0.545215 19 1 0 -1.140689 -0.715449 -2.545725 20 1 0 0.709023 0.579245 -0.950449 21 1 0 0.541608 -1.143380 -0.610405 22 1 0 -1.176575 1.098432 -2.404209 23 8 0 -0.197488 2.093219 -2.822491 24 6 0 -0.529364 3.435824 -2.737210 25 6 0 -1.078711 3.802305 -1.332330 26 1 0 -1.321604 4.869948 -1.231526 27 1 0 -1.989840 3.226921 -1.121538 28 1 0 -0.336614 3.544798 -0.565876 29 6 0 0.750923 4.274064 -2.987216 30 1 0 1.121412 4.104727 -4.006714 31 1 0 0.589654 5.353673 -2.855044 32 1 0 1.534935 3.954924 -2.288470 33 6 0 -1.585767 3.826586 -3.802571 34 1 0 -1.218208 3.555731 -4.799910 35 1 0 -2.523003 3.280830 -3.630280 36 1 0 -1.818531 4.901183 -3.804628 37 35 0 -4.069040 -2.051558 -1.811380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533527 0.000000 3 C 2.563791 1.532291 0.000000 4 H 3.517027 2.187559 1.096778 0.000000 5 H 2.853721 2.183432 1.097261 1.771472 0.000000 6 H 2.811780 2.181446 1.097270 1.771770 1.769595 7 H 2.159561 1.099971 2.160885 2.489430 3.081450 8 H 2.164724 1.100251 2.161972 2.519869 2.514640 9 C 1.535372 2.563762 3.936710 4.746101 4.267781 10 H 2.175623 2.893273 4.286075 5.004281 4.463738 11 H 2.152673 2.695434 4.160716 4.805504 4.727835 12 C 2.544657 3.911949 5.102630 6.027683 5.331494 13 C 3.879104 5.111094 6.420554 7.283175 6.660785 14 H 4.668466 6.015382 7.231049 8.153550 7.401879 15 C 4.609815 5.547973 6.986797 7.705866 7.401434 16 H 4.809970 5.717415 7.096698 7.800821 7.626305 17 H 5.632239 6.570598 8.024597 8.734428 8.398146 18 H 4.357112 5.036161 6.541367 7.149427 7.003682 19 H 2.698177 4.201122 5.170227 6.183732 5.191566 20 H 1.099135 2.175607 2.827560 3.818822 3.227773 21 H 1.101436 2.161375 2.776756 3.797399 2.621696 22 H 2.823490 4.141104 5.185790 6.112041 5.560091 23 O 3.407597 4.548879 5.291319 6.192490 5.764879 24 C 4.402013 5.282190 6.051964 6.813135 6.697947 25 C 4.282314 4.806696 5.745548 6.328433 6.557569 26 H 5.328140 5.709478 6.599703 7.076082 7.478919 27 H 4.113518 4.705046 5.874331 6.471070 6.633484 28 H 3.739463 3.998160 4.820840 5.326553 5.708147 29 C 5.205768 5.902851 6.332251 7.022740 7.007961 30 H 5.719828 6.570273 6.905210 7.673178 7.459147 31 H 6.079417 6.631548 7.072951 7.655604 7.836782 32 H 4.748456 5.264433 5.495253 6.136430 6.195121 33 C 5.601634 6.614519 7.499916 8.288006 8.091277 34 H 6.010313 7.154694 7.931661 8.793554 8.418937 35 H 5.515089 6.584953 7.643753 8.442793 8.198261 36 H 6.478554 7.353550 8.224242 8.930968 8.899774 37 Br 4.932887 5.979524 7.273447 8.070489 7.253257 6 7 8 9 10 6 H 0.000000 7 H 2.541114 0.000000 8 H 3.081941 1.756944 0.000000 9 C 4.256391 2.800102 2.776894 0.000000 10 H 4.832462 3.274219 2.671342 1.101796 0.000000 11 H 4.442707 2.482394 2.938560 1.099749 1.763691 12 C 5.205551 4.142722 4.248855 1.530559 2.165743 13 C 6.588049 5.229291 5.276121 2.555976 2.790697 14 H 7.314376 6.183067 6.236485 3.505497 3.760596 15 C 7.192303 5.397262 5.641620 3.136967 3.312816 16 H 7.157931 5.409642 5.983553 3.489975 3.947666 17 H 8.263511 6.437970 6.580234 4.135559 4.147349 18 H 6.869751 4.820083 4.989317 2.854931 2.848519 19 H 5.239114 4.661377 4.549730 2.182353 2.639764 20 H 2.631320 2.510017 3.079479 2.146351 3.059096 21 H 3.099759 3.066875 2.529143 2.165011 2.456925 22 H 5.037066 4.177465 4.743040 2.220907 3.164407 23 O 4.844856 4.453553 5.388338 3.334053 4.392542 24 C 5.546734 4.906866 6.135058 4.190642 5.250718 25 C 5.394519 4.162482 5.559239 3.914753 4.900141 26 H 6.213152 4.945028 6.441113 4.939954 5.876581 27 H 5.717227 4.104104 5.279615 3.373170 4.236139 28 H 4.453210 3.269565 4.818794 3.687335 4.676974 29 C 5.596520 5.499982 6.889245 5.371171 6.468485 30 H 6.114874 6.307170 7.569397 5.934967 7.022006 31 H 6.335588 6.084554 7.599215 6.163835 7.245966 32 H 4.676609 4.878066 6.309982 5.199902 6.295092 33 C 7.048119 6.259013 7.368431 5.082149 6.036048 34 H 7.415826 6.928799 7.941488 5.599828 6.546852 35 H 7.340510 6.262425 7.204393 4.715292 5.548001 36 H 7.737483 6.869357 8.115529 5.952830 6.899940 37 Br 7.727399 6.349589 5.728048 3.684409 3.126687 11 12 13 14 15 11 H 0.000000 12 C 2.166844 0.000000 13 C 2.875937 1.440660 0.000000 14 H 3.901002 2.133826 1.087424 0.000000 15 C 2.922357 2.562283 1.500340 2.179987 0.000000 16 H 3.070025 2.873648 2.122582 2.619913 1.100745 17 H 3.966605 3.478229 2.164112 2.458992 1.091918 18 H 2.436092 2.852261 2.166370 3.081001 1.092170 19 H 3.075475 1.097734 2.100149 2.380957 3.484313 20 H 2.564582 2.655929 4.064788 4.716879 4.822762 21 H 3.057030 2.863602 4.180220 4.836073 5.157155 22 H 2.479001 1.252435 2.176443 2.602706 2.976777 23 O 3.406502 2.675445 3.570523 3.815310 4.183851 24 C 3.909395 3.668055 4.260377 4.513652 4.435599 25 C 3.251867 3.862113 4.365325 4.913280 4.113432 26 H 4.175334 4.897874 5.244039 5.743861 4.773823 27 H 2.615951 3.309858 3.564940 4.209873 3.095769 28 H 3.007234 4.006891 4.776227 5.454014 4.640775 29 C 5.115386 4.989536 5.742555 5.950096 5.981033 30 H 5.842949 5.343636 6.079374 6.109310 6.494440 31 H 5.752686 5.847100 6.472291 6.695305 6.496488 32 H 4.976382 5.078537 6.046557 6.379142 6.364282 33 C 4.816472 4.208566 4.324391 4.283766 4.349691 34 H 5.521572 4.538822 4.682042 4.419078 4.971438 35 H 4.448247 3.737207 3.531000 3.458940 3.412589 36 H 5.539497 5.197867 5.228071 5.213298 5.012471 37 Br 4.238878 3.175771 2.377092 2.635125 3.029431 16 17 18 19 20 16 H 0.000000 17 H 1.774224 0.000000 18 H 1.765122 1.770877 0.000000 19 H 3.849089 4.262312 3.846319 0.000000 20 H 4.800532 5.878612 4.746965 2.764521 0.000000 21 H 5.496904 6.098679 4.983415 2.599752 1.763829 22 H 2.804517 3.938571 3.396408 1.819747 2.436894 23 O 3.701949 5.121966 4.603596 2.975708 2.572629 24 C 3.648726 5.312746 4.841893 4.200410 3.589730 25 C 3.286638 5.036834 4.211998 4.678276 3.705393 26 H 3.826167 5.582190 4.858082 5.740775 4.755268 27 H 2.293266 4.012558 3.148312 4.276873 3.784616 28 H 3.991734 5.650052 4.537301 4.766134 3.167926 29 C 5.181949 6.861399 6.335540 5.354283 4.219225 30 H 5.735521 7.316535 6.978785 5.521384 4.683999 31 H 5.585634 7.322898 6.818308 6.318544 5.141682 32 H 5.671905 7.332736 6.575192 5.388647 3.723928 33 C 3.433279 4.973728 5.015745 4.733691 4.893453 34 H 4.176675 5.527708 5.748586 4.830148 5.233741 35 H 2.498079 3.932261 4.181171 4.365466 4.992599 36 H 3.986157 5.551745 5.619429 5.795762 5.763160 37 Br 4.072045 3.033410 3.196353 3.301468 5.521976 21 22 23 24 25 21 H 0.000000 22 H 3.345983 0.000000 23 O 3.989380 1.457111 0.000000 24 C 5.161336 2.448095 1.385642 0.000000 25 C 5.254179 2.910228 2.432716 1.552347 0.000000 26 H 6.325935 3.952283 3.391906 2.225183 1.099554 27 H 5.076318 2.614786 2.718648 2.187928 1.098024 28 H 4.769933 3.173280 2.686773 2.182595 1.097483 29 C 5.919606 3.760290 2.383842 1.550575 2.511725 30 H 6.278034 4.109328 2.681053 2.187266 3.476253 31 H 6.874038 4.629243 3.354283 2.223563 2.740227 32 H 5.458507 3.940206 2.598540 2.175353 2.787228 33 C 6.278232 3.092842 2.427434 1.550378 2.521862 34 H 6.536860 3.432118 2.662893 2.177984 3.479134 35 H 6.171314 2.842354 2.733307 2.190021 2.763782 36 H 7.232569 4.102950 3.387778 2.224547 2.804840 37 Br 4.850279 4.317435 5.761115 6.595288 6.590847 26 27 28 29 30 26 H 0.000000 27 H 1.777125 0.000000 28 H 1.780258 1.772841 0.000000 29 C 2.780807 3.476930 2.752717 0.000000 30 H 3.775653 4.332975 3.778720 1.097868 0.000000 31 H 2.553960 3.765888 3.061093 1.099560 1.780162 32 H 3.180285 3.783617 2.576476 1.097620 1.773641 33 C 2.787231 2.776835 3.480802 2.514987 2.729076 34 H 3.804106 3.772791 4.324855 2.771163 2.530688 35 H 3.118120 2.565337 3.773665 3.481183 3.755299 36 H 2.620833 3.167250 3.811217 2.768309 3.052613 37 Br 7.469396 5.715006 6.841161 8.039162 8.346265 31 32 33 34 35 31 H 0.000000 32 H 1.780747 0.000000 33 C 2.821748 3.470986 0.000000 34 H 3.206785 3.747864 1.096881 0.000000 35 H 3.819202 4.326859 1.098155 1.773723 0.000000 36 H 2.627891 3.799983 1.099520 1.777981 1.775450 37 Br 8.810796 8.228607 6.684614 6.964212 5.842345 36 37 36 H 0.000000 37 Br 7.574856 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589321 2.282607 -0.359985 2 6 0 -1.001228 3.419171 0.583551 3 6 0 -1.843580 4.503143 -0.097157 4 1 0 -2.158817 5.275078 0.615348 5 1 0 -1.280334 4.998644 -0.897915 6 1 0 -2.748065 4.074538 -0.546831 7 1 0 -1.566010 2.998029 1.428298 8 1 0 -0.101158 3.877794 1.019547 9 6 0 0.289177 1.220076 0.315764 10 1 0 1.280653 1.640750 0.548062 11 1 0 -0.169037 0.951476 1.278750 12 6 0 0.451309 -0.031769 -0.549805 13 6 0 1.338706 -1.073287 -0.098952 14 1 0 1.537703 -1.845545 -0.838214 15 6 0 1.285498 -1.582977 1.311156 16 1 0 0.312990 -2.074655 1.466463 17 1 0 2.070299 -2.313936 1.516270 18 1 0 1.362686 -0.779900 2.047326 19 1 0 0.655885 0.232423 -1.595448 20 1 0 -1.479036 1.779756 -0.764516 21 1 0 -0.049556 2.706526 -1.221442 22 1 0 -0.696347 -0.524754 -0.641702 23 8 0 -2.100795 -0.706895 -0.984516 24 6 0 -2.904348 -1.454984 -0.139136 25 6 0 -2.783623 -0.981270 1.334228 26 1 0 -3.435217 -1.541705 2.020053 27 1 0 -1.748687 -1.094070 1.683285 28 1 0 -3.045210 0.082310 1.403785 29 6 0 -4.379794 -1.278708 -0.582157 30 1 0 -4.522639 -1.682927 -1.592858 31 1 0 -5.092445 -1.776674 0.091039 32 1 0 -4.623761 -0.208948 -0.611550 33 6 0 -2.549578 -2.962644 -0.208226 34 1 0 -2.612611 -3.306843 -1.247794 35 1 0 -1.521443 -3.130156 0.139371 36 1 0 -3.216204 -3.590467 0.400371 37 35 0 3.593526 -0.327078 -0.196550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5251347 0.2618394 0.1891710 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1137.6083407092 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999668 -0.003434 0.000421 -0.025544 Ang= -2.95 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= 20498988. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 667. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 792 741. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2613. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2612 2611. Error on total polarization charges = 0.01004 SCF Done: E(RB3LYP) = -3080.64290541 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0068 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 0.000212662 -0.000379718 -0.000622536 2 6 0.000211034 -0.000111722 0.000024450 3 6 0.000094724 -0.000019067 -0.000053952 4 1 0.000019823 -0.000177104 -0.000044873 5 1 0.000057493 -0.000011967 -0.000152349 6 1 0.000031444 0.000044625 0.000079940 7 1 -0.000055030 -0.000063562 -0.000140721 8 1 -0.000027538 0.000125153 0.000006732 9 6 -0.000316871 0.000415212 0.000134774 10 1 0.000019173 0.000066186 0.000007900 11 1 -0.000348409 -0.000308406 -0.000398728 12 6 -0.000347542 -0.000382643 0.000987933 13 6 0.002136756 -0.002241368 -0.002257490 14 1 -0.000117686 0.000520661 -0.000187652 15 6 -0.002060316 0.003842640 0.001944706 16 1 -0.000095614 -0.000059147 -0.000515748 17 1 0.000209445 -0.000566091 -0.000726251 18 1 0.000422954 -0.000642978 0.000801487 19 1 -0.000258255 -0.000380164 0.000087719 20 1 -0.000250433 0.000006336 0.001883086 21 1 -0.000001253 0.000222773 -0.000306195 22 1 0.000498698 0.001045551 -0.000473726 23 8 -0.000078274 -0.000356322 -0.002458859 24 6 0.000463785 -0.000284995 0.002585058 25 6 -0.000690907 0.000074542 -0.000235387 26 1 0.000074193 0.000011701 0.000073209 27 1 0.000824088 0.000765764 0.000169828 28 1 -0.000318436 0.000447107 0.000111793 29 6 0.000463294 -0.000184760 0.000142970 30 1 0.000189226 -0.000339637 0.000306564 31 1 -0.000155526 0.000026317 -0.000534121 32 1 -0.000127671 0.000400420 -0.000221636 33 6 -0.000585729 0.000056988 -0.000110797 34 1 -0.000203374 -0.000311492 -0.000290258 35 1 0.000251048 -0.000021320 -0.000230615 36 1 -0.000034099 0.000098311 0.000120992 37 35 -0.000106876 -0.001327825 0.000492748 ------------------------------------------------------------------- Cartesian Forces: Max 0.003842640 RMS 0.000779939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002968513 RMS 0.000620225 Search for a saddle point. Step number 46 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 23 24 27 30 31 32 33 35 36 38 39 42 43 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 --- -0.03130 0.00066 0.00203 0.00234 0.00244 Eigenvalues --- 0.00304 0.00497 0.00606 0.00667 0.00905 Eigenvalues --- 0.01566 0.01894 0.02121 0.02781 0.03102 Eigenvalues --- 0.03356 0.03467 0.03712 0.03949 0.03986 Eigenvalues --- 0.04034 0.04076 0.04185 0.04456 0.04553 Eigenvalues --- 0.04582 0.04606 0.04639 0.04717 0.04724 Eigenvalues --- 0.04826 0.04834 0.04878 0.05327 0.06052 Eigenvalues --- 0.06371 0.06530 0.06745 0.06880 0.07160 Eigenvalues --- 0.07456 0.07599 0.07779 0.08534 0.09792 Eigenvalues --- 0.09995 0.11165 0.11514 0.11756 0.11972 Eigenvalues --- 0.12247 0.12393 0.12494 0.12567 0.12863 Eigenvalues --- 0.13325 0.13590 0.13661 0.14167 0.14426 Eigenvalues --- 0.14593 0.15747 0.16126 0.16362 0.17380 Eigenvalues --- 0.17830 0.18127 0.18523 0.20254 0.22043 Eigenvalues --- 0.22861 0.24327 0.24475 0.25738 0.27874 Eigenvalues --- 0.28467 0.29560 0.31383 0.31947 0.32296 Eigenvalues --- 0.32455 0.32665 0.32713 0.32748 0.32935 Eigenvalues --- 0.33008 0.33086 0.33156 0.33270 0.33329 Eigenvalues --- 0.33405 0.33468 0.33507 0.33631 0.33747 Eigenvalues --- 0.33831 0.33933 0.34054 0.34215 0.34290 Eigenvalues --- 0.34481 0.38713 0.44755 0.76168 1.63948 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 -0.69765 0.40240 0.39775 -0.12719 -0.11480 D61 R14 D47 D44 A44 1 -0.10421 -0.10294 0.09767 -0.09594 -0.09358 RFO step: Lambda0=1.893928689D-05 Lambda=-1.22179489D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11170001 RMS(Int)= 0.00488065 Iteration 2 RMS(Cart)= 0.00658703 RMS(Int)= 0.00002280 Iteration 3 RMS(Cart)= 0.00003912 RMS(Int)= 0.00001424 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89795 -0.00032 0.00000 -0.00055 -0.00055 2.89740 R2 2.90143 0.00048 0.00000 -0.00060 -0.00060 2.90083 R3 2.07706 -0.00125 0.00000 -0.00310 -0.00310 2.07396 R4 2.08141 -0.00011 0.00000 -0.00044 -0.00044 2.08097 R5 2.89561 0.00026 0.00000 0.00072 0.00072 2.89633 R6 2.07864 -0.00009 0.00000 -0.00025 -0.00025 2.07839 R7 2.07917 -0.00006 0.00000 -0.00035 -0.00035 2.07883 R8 2.07261 -0.00008 0.00000 -0.00025 -0.00025 2.07236 R9 2.07352 0.00007 0.00000 0.00014 0.00014 2.07366 R10 2.07354 -0.00000 0.00000 -0.00002 -0.00002 2.07352 R11 2.08209 -0.00006 0.00000 -0.00008 -0.00008 2.08201 R12 2.07822 -0.00034 0.00000 -0.00070 -0.00070 2.07752 R13 2.89234 0.00019 0.00000 -0.00111 -0.00111 2.89123 R14 2.72245 -0.00027 0.00000 0.00166 0.00166 2.72411 R15 2.07442 0.00009 0.00000 0.00061 0.00061 2.07503 R16 2.36676 0.00183 0.00000 0.00179 0.00179 2.36855 R17 2.05493 0.00014 0.00000 0.00031 0.00031 2.05524 R18 2.83523 0.00265 0.00000 0.01329 0.01330 2.84854 R19 4.49205 0.00076 0.00000 0.00252 0.00251 4.49457 R20 2.08011 0.00004 0.00000 -0.00029 -0.00029 2.07982 R21 2.06343 0.00010 0.00000 0.00022 0.00022 2.06365 R22 2.06390 0.00075 0.00000 0.00171 0.00171 2.06561 R23 6.04023 0.00074 0.00000 0.01208 0.01208 6.05231 R24 2.75354 0.00047 0.00000 0.01114 0.01114 2.76468 R25 2.61848 0.00087 0.00000 -0.00020 -0.00020 2.61828 R26 2.93351 0.00048 0.00000 0.00022 0.00022 2.93373 R27 2.93016 0.00030 0.00000 0.00196 0.00196 2.93213 R28 2.92979 0.00069 0.00000 0.00488 0.00488 2.93468 R29 2.07786 0.00000 0.00000 -0.00012 -0.00012 2.07773 R30 2.07496 -0.00105 0.00000 -0.00143 -0.00143 2.07353 R31 2.07394 -0.00024 0.00000 -0.00002 -0.00002 2.07393 R32 2.07467 -0.00018 0.00000 -0.00098 -0.00098 2.07368 R33 2.07787 -0.00001 0.00000 0.00006 0.00006 2.07793 R34 2.07420 -0.00035 0.00000 -0.00034 -0.00034 2.07386 R35 2.07280 0.00026 0.00000 0.00052 0.00052 2.07332 R36 2.07521 -0.00024 0.00000 -0.00038 -0.00038 2.07483 R37 2.07779 0.00011 0.00000 0.00036 0.00036 2.07815 A1 1.97772 0.00149 0.00000 0.00638 0.00638 1.98410 A2 1.92633 -0.00094 0.00000 -0.00185 -0.00186 1.92447 A3 1.90456 -0.00051 0.00000 -0.00105 -0.00105 1.90350 A4 1.88445 0.00000 0.00000 0.00108 0.00108 1.88553 A5 1.90729 -0.00052 0.00000 -0.00258 -0.00258 1.90471 A6 1.85971 0.00042 0.00000 -0.00252 -0.00253 1.85718 A7 1.98082 -0.00075 0.00000 -0.00381 -0.00381 1.97701 A8 1.90357 0.00020 0.00000 0.00208 0.00208 1.90565 A9 1.91030 0.00016 0.00000 -0.00019 -0.00019 1.91011 A10 1.90684 0.00034 0.00000 0.00114 0.00114 1.90798 A11 1.90803 0.00021 0.00000 0.00116 0.00116 1.90919 A12 1.84970 -0.00013 0.00000 -0.00014 -0.00014 1.84956 A13 1.94691 0.00010 0.00000 0.00111 0.00111 1.94802 A14 1.94064 -0.00002 0.00000 -0.00095 -0.00095 1.93968 A15 1.93786 0.00004 0.00000 0.00039 0.00039 1.93825 A16 1.87947 -0.00004 0.00000 -0.00006 -0.00006 1.87941 A17 1.87992 -0.00004 0.00000 0.00013 0.00013 1.88005 A18 1.87596 -0.00005 0.00000 -0.00066 -0.00066 1.87530 A19 1.92139 -0.00014 0.00000 -0.00120 -0.00122 1.92017 A20 1.89232 0.00035 0.00000 0.00585 0.00584 1.89816 A21 1.95814 0.00018 0.00000 -0.00179 -0.00180 1.95633 A22 1.85831 -0.00002 0.00000 -0.00127 -0.00126 1.85706 A23 1.91366 -0.00061 0.00000 -0.00604 -0.00605 1.90761 A24 1.91726 0.00024 0.00000 0.00465 0.00464 1.92190 A25 2.07096 -0.00106 0.00000 -0.00294 -0.00299 2.06797 A26 1.94076 -0.00018 0.00000 -0.00641 -0.00645 1.93432 A27 1.84042 0.00195 0.00000 0.01989 0.01991 1.86033 A28 1.93617 0.00037 0.00000 -0.00464 -0.00472 1.93145 A29 1.87846 -0.00052 0.00000 -0.00514 -0.00517 1.87329 A30 1.76768 -0.00039 0.00000 0.00172 0.00173 1.76941 A31 1.99696 0.00016 0.00000 0.00215 0.00215 1.99912 A32 2.11517 0.00019 0.00000 -0.00290 -0.00290 2.11226 A33 1.92249 -0.00053 0.00000 -0.00673 -0.00674 1.91575 A34 1.98687 -0.00026 0.00000 -0.00261 -0.00263 1.98425 A35 1.59224 0.00045 0.00000 0.00995 0.00996 1.60220 A36 1.75064 -0.00004 0.00000 0.00341 0.00341 1.75404 A37 1.89197 0.00018 0.00000 -0.00082 -0.00082 1.89115 A38 1.95894 -0.00084 0.00000 -0.00913 -0.00913 1.94981 A39 1.96189 -0.00084 0.00000 -0.00709 -0.00708 1.95481 A40 1.88544 0.00011 0.00000 0.00284 0.00280 1.88825 A41 1.87107 0.00067 0.00000 0.00722 0.00721 1.87828 A42 1.89106 0.00082 0.00000 0.00804 0.00798 1.89905 A43 1.24539 0.00075 0.00000 0.00325 0.00326 1.24866 A44 2.07476 0.00243 0.00000 0.01691 0.01691 2.09168 A45 1.94895 0.00167 0.00000 0.01448 0.01448 1.96343 A46 1.89244 -0.00049 0.00000 -0.00123 -0.00128 1.89116 A47 1.94456 -0.00088 0.00000 -0.00741 -0.00740 1.93716 A48 1.88650 -0.00044 0.00000 0.00042 0.00040 1.88690 A49 1.89785 -0.00043 0.00000 -0.00429 -0.00427 1.89358 A50 1.89184 0.00057 0.00000 -0.00217 -0.00218 1.88966 A51 1.97183 -0.00019 0.00000 -0.00452 -0.00451 1.96732 A52 1.92162 0.00059 0.00000 0.00583 0.00582 1.92744 A53 1.91490 0.00052 0.00000 0.00502 0.00500 1.91990 A54 1.88379 -0.00024 0.00000 -0.00231 -0.00230 1.88149 A55 1.88932 -0.00035 0.00000 -0.00421 -0.00420 1.88512 A56 1.87975 -0.00036 0.00000 0.00011 0.00008 1.87983 A57 1.92301 -0.00013 0.00000 -0.00632 -0.00631 1.91670 A58 1.97176 -0.00007 0.00000 -0.00010 -0.00011 1.97165 A59 1.90705 0.00044 0.00000 0.00896 0.00896 1.91600 A60 1.88868 0.00001 0.00000 0.00026 0.00025 1.88893 A61 1.88102 -0.00022 0.00000 -0.00247 -0.00245 1.87856 A62 1.88990 -0.00005 0.00000 -0.00046 -0.00047 1.88943 A63 1.91159 0.00027 0.00000 0.00044 0.00044 1.91203 A64 1.92673 0.00003 0.00000 -0.00211 -0.00211 1.92462 A65 1.97345 -0.00013 0.00000 0.00219 0.00219 1.97564 A66 1.88171 -0.00029 0.00000 -0.00331 -0.00331 1.87840 A67 1.88659 0.00006 0.00000 0.00149 0.00149 1.88808 A68 1.88108 0.00005 0.00000 0.00109 0.00109 1.88217 A69 0.74465 0.00029 0.00000 -0.00098 -0.00099 0.74366 A70 2.88649 0.00235 0.00000 0.02085 0.02085 2.90734 A71 2.94993 -0.00297 0.00000 -0.01772 -0.01773 2.93220 D1 3.11180 -0.00024 0.00000 -0.00107 -0.00106 3.11073 D2 -1.04122 -0.00016 0.00000 -0.00067 -0.00067 -1.04189 D3 0.97516 -0.00011 0.00000 0.00021 0.00022 0.97537 D4 -1.05559 0.00012 0.00000 0.00343 0.00343 -1.05217 D5 1.07457 0.00020 0.00000 0.00382 0.00382 1.07839 D6 3.09095 0.00025 0.00000 0.00471 0.00470 3.09565 D7 0.98243 -0.00021 0.00000 -0.00132 -0.00132 0.98111 D8 3.11260 -0.00013 0.00000 -0.00092 -0.00092 3.11168 D9 -1.15421 -0.00008 0.00000 -0.00004 -0.00004 -1.15425 D10 -1.20696 0.00015 0.00000 0.07974 0.07975 -1.12721 D11 0.81949 0.00025 0.00000 0.08090 0.08091 0.90040 D12 2.93998 0.00091 0.00000 0.08959 0.08959 3.02958 D13 2.93703 0.00036 0.00000 0.07710 0.07710 3.01413 D14 -1.31970 0.00046 0.00000 0.07826 0.07826 -1.24144 D15 0.80079 0.00111 0.00000 0.08695 0.08695 0.88774 D16 0.92088 0.00013 0.00000 0.08086 0.08086 1.00174 D17 2.94733 0.00023 0.00000 0.08202 0.08202 3.02935 D18 -1.21536 0.00089 0.00000 0.09070 0.09071 -1.12466 D19 3.09593 0.00016 0.00000 0.01944 0.01944 3.11537 D20 -1.08891 0.00015 0.00000 0.01947 0.01947 -1.06945 D21 0.99891 0.00011 0.00000 0.01826 0.01826 1.01717 D22 0.96758 0.00015 0.00000 0.01853 0.01853 0.98611 D23 3.06592 0.00015 0.00000 0.01856 0.01856 3.08448 D24 -1.12944 0.00010 0.00000 0.01735 0.01735 -1.11209 D25 -1.04936 0.00000 0.00000 0.01742 0.01742 -1.03194 D26 1.04898 -0.00000 0.00000 0.01745 0.01745 1.06643 D27 3.13681 -0.00005 0.00000 0.01624 0.01624 -3.13014 D28 3.05329 -0.00071 0.00000 0.03036 0.03036 3.08365 D29 0.77665 -0.00004 0.00000 0.04691 0.04690 0.82355 D30 -1.12499 -0.00050 0.00000 0.03761 0.03762 -1.08737 D31 0.91267 -0.00021 0.00000 0.03742 0.03741 0.95009 D32 -1.36396 0.00045 0.00000 0.05397 0.05395 -1.31001 D33 3.01757 -0.00001 0.00000 0.04467 0.04468 3.06225 D34 -1.12376 0.00002 0.00000 0.03978 0.03979 -1.08397 D35 2.88279 0.00068 0.00000 0.05633 0.05632 2.93911 D36 0.98114 0.00022 0.00000 0.04703 0.04705 1.02819 D37 -2.96399 0.00068 0.00000 0.00442 0.00441 -2.95958 D38 0.83150 0.00064 0.00000 0.01050 0.01050 0.84200 D39 -1.20033 0.00101 0.00000 0.01367 0.01365 -1.18668 D40 -0.68528 -0.00022 0.00000 -0.01289 -0.01289 -0.69816 D41 3.11021 -0.00027 0.00000 -0.00682 -0.00680 3.10342 D42 1.07838 0.00011 0.00000 -0.00364 -0.00365 1.07474 D43 1.23383 -0.00077 0.00000 -0.01577 -0.01577 1.21806 D44 -1.25387 -0.00081 0.00000 -0.00970 -0.00967 -1.26354 D45 2.99749 -0.00044 0.00000 -0.00652 -0.00652 2.99096 D46 -1.46787 -0.00045 0.00000 -0.06142 -0.06144 -1.52931 D47 0.81410 0.00071 0.00000 -0.04469 -0.04471 0.76939 D48 2.84711 -0.00047 0.00000 -0.05899 -0.05895 2.78815 D49 1.13777 0.00048 0.00000 0.01203 0.01203 1.14980 D50 -3.06436 0.00022 0.00000 0.00944 0.00943 -3.05493 D51 -0.92727 0.00004 0.00000 0.00788 0.00790 -0.91938 D52 -1.35338 0.00029 0.00000 0.01644 0.01643 -1.33695 D53 0.72768 0.00003 0.00000 0.01386 0.01384 0.74152 D54 2.86476 -0.00015 0.00000 0.01229 0.01230 2.87706 D55 -3.02852 -0.00014 0.00000 0.00434 0.00434 -3.02418 D56 -0.94746 -0.00040 0.00000 0.00176 0.00174 -0.94572 D57 1.18962 -0.00058 0.00000 0.00020 0.00021 1.18983 D58 1.80156 -0.00010 0.00000 -0.00629 -0.00629 1.79527 D59 -2.44596 0.00015 0.00000 -0.00117 -0.00121 -2.44716 D60 -0.44744 -0.00002 0.00000 -0.00139 -0.00138 -0.44883 D61 -0.79920 0.00045 0.00000 0.00316 0.00315 -0.79605 D62 -2.87651 0.00028 0.00000 0.00366 0.00369 -2.87283 D63 1.37578 -0.00062 0.00000 -0.00755 -0.00761 1.36817 D64 0.66513 0.00029 0.00000 0.00395 0.00394 0.66907 D65 0.88608 0.00064 0.00000 0.05157 0.05155 0.93763 D66 2.96270 0.00078 0.00000 0.06001 0.06001 3.02271 D67 -1.23993 0.00065 0.00000 0.05210 0.05212 -1.18781 D68 3.11228 0.00011 0.00000 -0.01405 -0.01403 3.09825 D69 -1.06340 0.00009 0.00000 -0.01592 -0.01592 -1.07931 D70 1.00247 0.00032 0.00000 -0.00920 -0.00917 0.99330 D71 1.03214 -0.00000 0.00000 -0.02144 -0.02145 1.01069 D72 3.13965 -0.00002 0.00000 -0.02331 -0.02333 3.11631 D73 -1.07767 0.00021 0.00000 -0.01659 -0.01659 -1.09425 D74 -1.01817 -0.00020 0.00000 -0.01676 -0.01676 -1.03493 D75 1.08933 -0.00022 0.00000 -0.01863 -0.01865 1.07069 D76 -3.12798 0.00001 0.00000 -0.01191 -0.01190 -3.13988 D77 1.10934 -0.00106 0.00000 -0.07588 -0.07588 1.03346 D78 -3.05911 -0.00119 0.00000 -0.08015 -0.08014 -3.13926 D79 -0.95414 -0.00099 0.00000 -0.07453 -0.07451 -1.02865 D80 -3.05826 0.00040 0.00000 -0.05890 -0.05891 -3.11717 D81 -0.94353 0.00028 0.00000 -0.06317 -0.06318 -1.00671 D82 1.16144 0.00048 0.00000 -0.05755 -0.05755 1.10390 D83 -1.00409 -0.00004 0.00000 -0.06493 -0.06493 -1.06902 D84 1.11064 -0.00017 0.00000 -0.06920 -0.06920 1.04144 D85 -3.06757 0.00003 0.00000 -0.06358 -0.06357 -3.13113 D86 -0.96791 0.00078 0.00000 -0.00185 -0.00185 -0.96976 D87 1.10143 0.00061 0.00000 -0.00691 -0.00691 1.09452 D88 -3.07298 0.00060 0.00000 -0.00552 -0.00552 -3.07849 D89 -3.12326 -0.00044 0.00000 -0.01224 -0.01224 -3.13551 D90 -1.05393 -0.00061 0.00000 -0.01730 -0.01730 -1.07123 D91 1.05485 -0.00062 0.00000 -0.01591 -0.01591 1.03894 D92 1.11301 0.00001 0.00000 -0.00919 -0.00919 1.10382 D93 -3.10085 -0.00016 0.00000 -0.01425 -0.01425 -3.11509 D94 -0.99206 -0.00017 0.00000 -0.01286 -0.01286 -1.00492 Item Value Threshold Converged? Maximum Force 0.002969 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.487556 0.001800 NO RMS Displacement 0.113632 0.001200 NO Predicted change in Energy=-6.937004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221831 -0.116144 -0.239917 2 6 0 0.634605 -0.066458 1.235875 3 6 0 2.148080 -0.186531 1.445786 4 1 0 2.415071 -0.121294 2.507433 5 1 0 2.525561 -1.144112 1.065402 6 1 0 2.683929 0.611748 0.917016 7 1 0 0.279387 0.875388 1.679034 8 1 0 0.124646 -0.871107 1.785995 9 6 0 -1.295648 -0.039842 -0.458591 10 1 0 -1.784041 -0.928011 -0.026744 11 1 0 -1.688654 0.828065 0.089967 12 6 0 -1.658703 0.066208 -1.941074 13 6 0 -3.052534 0.072961 -2.308799 14 1 0 -3.238811 -0.029218 -3.375432 15 6 0 -4.037234 0.971742 -1.605412 16 1 0 -3.778038 2.016493 -1.834796 17 1 0 -5.060308 0.792431 -1.942617 18 1 0 -3.997948 0.851872 -0.519640 19 1 0 -1.105501 -0.675323 -2.532539 20 1 0 0.686713 0.710195 -0.792677 21 1 0 0.604968 -1.045540 -0.689443 22 1 0 -1.157765 1.137426 -2.356432 23 8 0 -0.190027 2.144271 -2.792477 24 6 0 -0.533078 3.486443 -2.768099 25 6 0 -1.046905 3.943030 -1.376105 26 1 0 -1.279035 5.017147 -1.340522 27 1 0 -1.957320 3.393911 -1.104798 28 1 0 -0.289994 3.733883 -0.609428 29 6 0 0.729385 4.319796 -3.113380 30 1 0 1.102337 4.036369 -4.105724 31 1 0 0.541634 5.403242 -3.113048 32 1 0 1.524114 4.108374 -2.386688 33 6 0 -1.627411 3.800196 -3.824361 34 1 0 -1.284166 3.478199 -4.815445 35 1 0 -2.547359 3.246470 -3.595057 36 1 0 -1.882195 4.868544 -3.879890 37 35 0 -4.012785 -2.056421 -1.860979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533236 0.000000 3 C 2.560661 1.532673 0.000000 4 H 3.515431 2.188590 1.096647 0.000000 5 H 2.840378 2.183143 1.097336 1.771389 0.000000 6 H 2.816069 2.182055 1.097261 1.771740 1.769221 7 H 2.160746 1.099838 2.161964 2.498152 3.082243 8 H 2.164194 1.100068 2.163023 2.515698 2.521543 9 C 1.535052 2.568619 3.937948 4.751144 4.259531 10 H 2.174418 2.861176 4.263767 4.970451 4.451084 11 H 2.156457 2.740586 4.193826 4.856540 4.754005 12 C 2.542361 3.920443 5.101598 6.034899 5.292621 13 C 3.877822 5.116556 6.419551 7.288932 6.631865 14 H 4.670659 6.022366 7.231009 8.159838 7.361520 15 C 4.603011 5.565685 6.993534 7.729325 7.394617 16 H 4.805281 5.765338 7.122808 7.860005 7.624692 17 H 5.623672 6.578187 8.024992 8.747521 8.387120 18 H 4.338414 5.038424 6.535659 7.158005 7.003748 19 H 2.707510 4.195192 5.162536 6.172738 5.133182 20 H 1.097495 2.172771 2.819650 3.816978 3.205038 21 H 1.101202 2.160169 2.770974 3.788234 2.603435 22 H 2.820348 4.191253 5.209447 6.164959 5.520983 23 O 3.434336 4.668508 5.372360 6.325216 5.750748 24 C 4.465448 5.478905 6.199691 7.038365 6.744853 25 C 4.401989 5.072072 5.935004 6.601960 6.678509 26 H 5.460275 6.011895 6.825459 7.406534 7.630500 27 H 4.221043 4.916400 6.014927 6.672532 6.737926 28 H 3.901437 4.324653 5.053489 5.647530 5.875989 29 C 5.309611 6.177721 6.565491 7.359237 7.109343 30 H 5.741351 6.751641 7.053065 7.921065 7.456775 31 H 6.230632 6.988519 7.389803 8.100621 8.016436 32 H 4.914378 5.598519 5.789939 6.529649 6.364623 33 C 5.621890 6.758234 7.610701 8.474158 8.099576 34 H 6.010224 7.270816 8.025807 8.959088 8.394292 35 H 5.498413 6.666206 7.696931 8.556163 8.168941 36 H 6.521000 7.540530 8.376140 9.174032 8.946298 37 Br 4.931987 5.928633 7.237917 8.009062 7.221217 6 7 8 9 10 6 H 0.000000 7 H 2.536138 0.000000 8 H 3.082841 1.756596 0.000000 9 C 4.260739 2.808527 2.783236 0.000000 10 H 4.819159 3.227950 2.632935 1.101754 0.000000 11 H 4.455366 2.529933 3.008614 1.099377 1.762532 12 C 5.227307 4.185230 4.236737 1.529971 2.160750 13 C 6.603270 5.258175 5.268119 2.553946 2.796211 14 H 7.342669 6.224441 6.217874 3.504848 3.760040 15 C 7.187925 5.424951 5.676177 3.139234 3.343371 16 H 7.162596 5.487424 6.056344 3.504955 3.989383 17 H 8.257321 6.452564 6.599520 4.131304 4.167063 18 H 6.838795 4.809400 5.027961 2.846279 2.883108 19 H 5.283537 4.696805 4.494589 2.177442 2.608310 20 H 2.630895 2.510490 3.076684 2.145677 3.061862 21 H 3.106346 3.066864 2.527633 2.162653 2.482005 22 H 5.074486 4.291744 4.778963 2.237582 3.175799 23 O 4.936454 4.671705 5.491259 3.382273 4.430471 24 C 5.673894 5.220603 6.337240 4.283693 5.344842 25 C 5.502269 4.528063 5.877697 4.094750 5.107953 26 H 6.341064 5.357291 6.812999 5.133343 6.109496 27 H 5.776621 4.369845 5.557126 3.556129 4.457716 28 H 4.574055 3.705705 5.207294 3.908336 4.930005 29 C 5.814977 5.918926 7.163453 5.491367 6.586662 30 H 6.281511 6.643228 7.729913 5.972220 7.043744 31 H 6.617345 6.598051 7.971321 6.328421 7.417466 32 H 4.948335 5.341501 6.645677 5.373668 6.471352 33 C 7.157828 6.517495 7.507787 5.117066 6.066496 34 H 7.538132 7.169211 8.029958 5.599904 6.526578 35 H 7.393709 6.436503 7.283528 4.712117 5.544529 36 H 7.872744 7.177700 8.311032 6.011787 6.961064 37 Br 7.725436 6.288875 5.641253 3.662802 3.099198 11 12 13 14 15 11 H 0.000000 12 C 2.169435 0.000000 13 C 2.860844 1.441538 0.000000 14 H 3.891903 2.136172 1.087587 0.000000 15 C 2.900134 2.567113 1.507380 2.184576 0.000000 16 H 3.079382 2.882097 2.127992 2.617109 1.100592 17 H 3.937095 3.478263 2.163997 2.458845 1.092035 18 H 2.388520 2.847772 2.168317 3.083530 1.093075 19 H 3.078600 1.098058 2.097838 2.383051 3.488186 20 H 2.536794 2.689705 4.084931 4.756795 4.800482 21 H 3.062446 2.815453 4.153394 4.798134 5.143779 22 H 2.522383 1.253384 2.173822 2.594257 2.980406 23 O 3.505248 2.683327 3.566261 3.789324 4.193441 24 C 4.070733 3.694457 4.267373 4.477691 4.467065 25 C 3.502030 3.965254 4.457566 4.957874 4.221753 26 H 4.445503 5.001660 5.341145 5.783370 4.903379 27 H 2.843099 3.444145 3.698353 4.303000 3.231649 28 H 3.299876 4.135032 4.890995 5.523335 4.760590 29 C 5.319824 5.016999 5.743332 5.893146 6.016983 30 H 5.973832 5.298229 6.016684 5.992319 6.485267 31 H 6.013795 5.890580 6.478947 6.623611 6.548067 32 H 5.216907 5.164107 6.102157 6.386136 6.432530 33 C 4.915209 4.182154 4.268510 4.178822 4.327948 34 H 5.590160 4.477049 4.583235 4.265706 4.915895 35 H 4.490597 3.693160 3.461331 3.355066 3.369391 36 H 5.667689 5.183762 5.180312 5.107147 5.000251 37 Br 4.186649 3.170752 2.378422 2.646159 3.039026 16 17 18 19 20 16 H 0.000000 17 H 1.775998 0.000000 18 H 1.770406 1.776796 0.000000 19 H 3.856834 4.259437 3.840617 0.000000 20 H 4.767224 5.861517 4.694750 2.856364 0.000000 21 H 5.467963 6.086373 4.981551 2.541608 1.760666 22 H 2.812595 3.939556 3.394405 1.822034 2.455597 23 O 3.715818 5.125365 4.619128 2.975865 2.612364 24 C 3.682604 5.332441 4.899169 4.207548 3.619079 25 C 3.373578 5.133674 4.358606 4.761298 3.714437 26 H 3.936146 5.701645 5.041414 5.818525 4.765935 27 H 2.396912 4.134993 3.311878 4.395760 3.780299 28 H 4.076445 5.760679 4.697124 4.878986 3.182802 29 C 5.220809 6.879936 6.411058 5.353074 4.291469 30 H 5.749354 7.292486 7.000995 5.435946 4.713009 31 H 5.635917 7.349233 6.931705 6.324476 5.237352 32 H 5.726549 7.385613 6.677113 5.460760 3.845742 33 C 3.430039 4.936840 5.023270 4.687373 4.908603 34 H 4.152139 5.452131 5.719803 4.742924 5.265821 35 H 2.475062 3.881723 4.158906 4.311422 4.974460 36 H 3.988838 5.519793 5.648128 5.757870 5.781180 37 Br 4.079757 3.036433 3.202745 3.287967 5.557043 21 22 23 24 25 21 H 0.000000 22 H 3.263652 0.000000 23 O 3.902520 1.463007 0.000000 24 C 5.114180 2.465276 1.385534 0.000000 25 C 5.299625 2.974011 2.444562 1.552461 0.000000 26 H 6.381970 4.012357 3.398164 2.222044 1.099489 27 H 5.142623 2.701406 2.744664 2.191711 1.097267 28 H 4.863152 3.247559 2.702325 2.186361 1.097474 29 C 5.888785 3.776477 2.383528 1.551615 2.513023 30 H 6.143627 4.070866 2.640995 2.183172 3.475453 31 H 6.889460 4.653773 3.355441 2.224435 2.769954 32 H 5.503481 4.002489 2.638303 2.182730 2.767445 33 C 6.188084 3.076642 2.423416 1.552963 2.520188 34 H 6.407569 3.397343 2.658741 2.180787 3.478710 35 H 6.066392 2.813046 2.723232 2.190611 2.767726 36 H 7.165286 4.094748 3.386379 2.228542 2.797003 37 Br 4.870116 4.312456 5.755605 6.607161 6.710064 26 27 28 29 30 26 H 0.000000 27 H 1.774973 0.000000 28 H 1.777488 1.772272 0.000000 29 C 2.768225 3.479949 2.766262 0.000000 30 H 3.778782 4.333568 3.775469 1.097347 0.000000 31 H 2.570165 3.783550 3.121934 1.099593 1.779926 32 H 3.126975 3.778105 2.567077 1.097441 1.771486 33 C 2.787793 2.769464 3.482653 2.515941 2.754354 34 H 3.800457 3.772153 4.329473 2.767616 2.551599 35 H 3.134784 2.563450 3.774553 3.481536 3.768953 36 H 2.614244 3.143457 3.810312 2.776510 3.106597 37 Br 7.601291 5.873913 6.996654 8.044428 8.265921 31 32 33 34 35 31 H 0.000000 32 H 1.780322 0.000000 33 C 2.789351 3.477640 0.000000 34 H 3.152379 3.765955 1.097154 0.000000 35 H 3.798142 4.333581 1.097952 1.771638 0.000000 36 H 2.597864 3.796110 1.099712 1.779315 1.776147 37 Br 8.829325 8.302910 6.621544 6.841509 5.768461 36 37 36 H 0.000000 37 Br 7.521340 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.509650 2.322132 -0.324020 2 6 0 -0.729948 3.554118 0.561697 3 6 0 -1.566591 4.645153 -0.115618 4 1 0 -1.729493 5.501091 0.550315 5 1 0 -1.072403 5.017305 -1.021945 6 1 0 -2.550593 4.260453 -0.411804 7 1 0 -1.222485 3.244773 1.495162 8 1 0 0.244020 3.971462 0.857262 9 6 0 0.363242 1.241412 0.329040 10 1 0 1.383039 1.626324 0.489413 11 1 0 -0.042642 1.013279 1.324954 12 6 0 0.430579 -0.032154 -0.516128 13 6 0 1.273331 -1.111848 -0.066618 14 1 0 1.414655 -1.907630 -0.794358 15 6 0 1.219164 -1.597745 1.359273 16 1 0 0.229852 -2.046819 1.535047 17 1 0 1.978315 -2.357613 1.556327 18 1 0 1.343748 -0.781187 2.075181 19 1 0 0.635898 0.207600 -1.567838 20 1 0 -1.472671 1.867033 -0.588537 21 1 0 -0.044529 2.638348 -1.270760 22 1 0 -0.739226 -0.476472 -0.587591 23 8 0 -2.150066 -0.631010 -0.942609 24 6 0 -2.984354 -1.390210 -0.138071 25 6 0 -2.950683 -0.937885 1.346653 26 1 0 -3.643902 -1.509359 1.980485 27 1 0 -1.941584 -1.057310 1.760719 28 1 0 -3.218861 0.123658 1.421860 29 6 0 -4.438267 -1.234138 -0.656996 30 1 0 -4.499282 -1.570611 -1.699701 31 1 0 -5.168171 -1.807403 -0.067324 32 1 0 -4.730223 -0.176556 -0.631318 33 6 0 -2.602851 -2.894156 -0.203625 34 1 0 -2.615186 -3.230905 -1.247749 35 1 0 -1.586363 -3.045971 0.182644 36 1 0 -3.282117 -3.538861 0.372846 37 35 0 3.557340 -0.465847 -0.217884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5064834 0.2629872 0.1875666 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.4534099319 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999804 0.002080 0.000206 0.019674 Ang= 2.27 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= 21147075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1233. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 2652 2515. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1246. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2636 2547. Error on total polarization charges = 0.01027 SCF Done: E(RB3LYP) = -3080.64341053 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0068 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 -0.000223923 -0.000001426 0.000171313 2 6 0.000011745 -0.000124877 0.000005539 3 6 -0.000020685 0.000017749 -0.000007149 4 1 -0.000007646 -0.000075239 0.000010612 5 1 0.000002599 0.000009926 -0.000060534 6 1 -0.000010184 0.000029969 0.000050764 7 1 -0.000031372 0.000008985 -0.000048026 8 1 0.000040742 -0.000003181 0.000052450 9 6 0.000133025 -0.000244625 -0.000099097 10 1 0.000047634 0.000049910 0.000185953 11 1 0.000076807 0.000202344 -0.000106670 12 6 -0.000237587 0.000059506 0.000051665 13 6 -0.000044378 -0.000144211 -0.000016875 14 1 -0.000096838 0.000125278 -0.000066892 15 6 0.000504016 0.000299870 0.000332580 16 1 0.000035163 0.000017016 -0.000173531 17 1 0.000078201 -0.000072344 -0.000013940 18 1 -0.000302572 -0.000148562 -0.000028998 19 1 -0.000061323 0.000078067 -0.000075576 20 1 0.000086808 0.000256807 -0.000173598 21 1 -0.000011348 0.000035727 -0.000174377 22 1 -0.000106938 0.000166210 -0.000064561 23 8 0.000368231 -0.000049432 0.000653791 24 6 -0.000291747 -0.000293027 -0.000273721 25 6 0.000363092 0.000023557 0.000006078 26 1 -0.000072986 0.000001305 -0.000022982 27 1 0.000086960 -0.000186596 0.000014017 28 1 -0.000038365 -0.000096499 -0.000009621 29 6 -0.000027121 -0.000010224 0.000023684 30 1 0.000049869 0.000008173 0.000024571 31 1 -0.000037689 -0.000001149 -0.000077544 32 1 -0.000099748 0.000069860 0.000016184 33 6 -0.000107488 0.000142307 0.000088150 34 1 -0.000048322 -0.000017268 -0.000124516 35 1 0.000130078 0.000093428 -0.000011556 36 1 -0.000033001 -0.000006023 0.000049242 37 35 -0.000103705 -0.000221314 -0.000106829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653791 RMS 0.000147411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955237 RMS 0.000128871 Search for a saddle point. Step number 47 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 20 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 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 --- -0.03115 0.00133 0.00177 0.00249 0.00288 Eigenvalues --- 0.00315 0.00511 0.00620 0.00718 0.00910 Eigenvalues --- 0.01391 0.01851 0.02104 0.02788 0.03108 Eigenvalues --- 0.03357 0.03473 0.03742 0.03962 0.03999 Eigenvalues --- 0.04038 0.04082 0.04186 0.04453 0.04561 Eigenvalues --- 0.04582 0.04613 0.04643 0.04717 0.04724 Eigenvalues --- 0.04833 0.04838 0.04879 0.05331 0.06056 Eigenvalues --- 0.06371 0.06562 0.06724 0.06862 0.07162 Eigenvalues --- 0.07453 0.07594 0.07783 0.08548 0.09795 Eigenvalues --- 0.10000 0.11179 0.11513 0.11758 0.11973 Eigenvalues --- 0.12247 0.12392 0.12494 0.12574 0.12886 Eigenvalues --- 0.13324 0.13589 0.13664 0.14171 0.14428 Eigenvalues --- 0.14594 0.15739 0.16126 0.16379 0.17386 Eigenvalues --- 0.17852 0.18146 0.18538 0.20276 0.22128 Eigenvalues --- 0.22882 0.24324 0.24477 0.25740 0.27874 Eigenvalues --- 0.28469 0.29569 0.31394 0.31947 0.32298 Eigenvalues --- 0.32458 0.32662 0.32711 0.32748 0.32935 Eigenvalues --- 0.33014 0.33089 0.33155 0.33270 0.33329 Eigenvalues --- 0.33411 0.33468 0.33508 0.33646 0.33760 Eigenvalues --- 0.33832 0.33933 0.34054 0.34216 0.34290 Eigenvalues --- 0.34481 0.38719 0.44760 0.75739 1.63728 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.69912 -0.40378 -0.39927 0.12668 0.11443 D61 R14 D47 D44 A44 1 0.10541 0.10287 -0.09946 0.09631 0.08859 RFO step: Lambda0=1.359629674D-06 Lambda=-1.49514947D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04243119 RMS(Int)= 0.00101989 Iteration 2 RMS(Cart)= 0.00121657 RMS(Int)= 0.00001749 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00001748 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89740 0.00006 0.00000 -0.00004 -0.00004 2.89735 R2 2.90083 -0.00021 0.00000 -0.00102 -0.00102 2.89980 R3 2.07396 0.00032 0.00000 0.00081 0.00081 2.07477 R4 2.08097 0.00003 0.00000 0.00043 0.00043 2.08140 R5 2.89633 -0.00004 0.00000 -0.00028 -0.00028 2.89606 R6 2.07839 0.00001 0.00000 0.00019 0.00019 2.07858 R7 2.07883 0.00001 0.00000 -0.00002 -0.00002 2.07881 R8 2.07236 0.00001 0.00000 0.00008 0.00008 2.07245 R9 2.07366 -0.00000 0.00000 0.00004 0.00004 2.07370 R10 2.07352 -0.00001 0.00000 -0.00009 -0.00009 2.07343 R11 2.08201 0.00001 0.00000 0.00035 0.00035 2.08236 R12 2.07752 0.00008 0.00000 0.00052 0.00052 2.07804 R13 2.89123 -0.00009 0.00000 -0.00036 -0.00036 2.89086 R14 2.72411 -0.00006 0.00000 -0.00021 -0.00021 2.72390 R15 2.07503 -0.00004 0.00000 -0.00023 -0.00023 2.07480 R16 2.36855 -0.00020 0.00000 -0.00134 -0.00134 2.36721 R17 2.05524 0.00007 0.00000 0.00012 0.00012 2.05536 R18 2.84854 -0.00016 0.00000 0.00363 0.00360 2.85213 R19 4.49457 0.00013 0.00000 -0.00246 -0.00243 4.49214 R20 2.07982 0.00006 0.00000 -0.00045 -0.00045 2.07937 R21 2.06365 -0.00006 0.00000 -0.00004 -0.00004 2.06360 R22 2.06561 -0.00007 0.00000 -0.00032 -0.00028 2.06533 R23 6.05231 0.00011 0.00000 -0.03416 -0.03418 6.01813 R24 2.76468 -0.00018 0.00000 0.00690 0.00690 2.77158 R25 2.61828 -0.00030 0.00000 -0.00130 -0.00130 2.61698 R26 2.93373 -0.00023 0.00000 -0.00102 -0.00102 2.93271 R27 2.93213 -0.00006 0.00000 0.00031 0.00031 2.93243 R28 2.93468 0.00009 0.00000 0.00059 0.00059 2.93527 R29 2.07773 0.00002 0.00000 0.00013 0.00013 2.07786 R30 2.07353 0.00002 0.00000 0.00027 0.00027 2.07381 R31 2.07393 -0.00002 0.00000 -0.00035 -0.00035 2.07358 R32 2.07368 0.00000 0.00000 -0.00011 -0.00011 2.07358 R33 2.07793 -0.00000 0.00000 0.00000 0.00000 2.07793 R34 2.07386 -0.00008 0.00000 0.00001 0.00001 2.07387 R35 2.07332 0.00011 0.00000 0.00086 0.00086 2.07418 R36 2.07483 -0.00016 0.00000 -0.00097 -0.00097 2.07386 R37 2.07815 -0.00001 0.00000 -0.00021 -0.00021 2.07794 A1 1.98410 -0.00014 0.00000 -0.00088 -0.00088 1.98323 A2 1.92447 0.00012 0.00000 0.00389 0.00389 1.92837 A3 1.90350 0.00007 0.00000 0.00082 0.00082 1.90432 A4 1.88553 -0.00004 0.00000 -0.00003 -0.00003 1.88550 A5 1.90471 0.00004 0.00000 -0.00035 -0.00035 1.90436 A6 1.85718 -0.00005 0.00000 -0.00372 -0.00372 1.85346 A7 1.97701 0.00010 0.00000 0.00116 0.00116 1.97817 A8 1.90565 -0.00004 0.00000 -0.00010 -0.00010 1.90556 A9 1.91011 -0.00001 0.00000 -0.00016 -0.00016 1.90995 A10 1.90798 -0.00002 0.00000 -0.00040 -0.00040 1.90758 A11 1.90919 -0.00005 0.00000 -0.00019 -0.00019 1.90900 A12 1.84956 0.00001 0.00000 -0.00042 -0.00042 1.84913 A13 1.94802 -0.00002 0.00000 -0.00038 -0.00038 1.94764 A14 1.93968 -0.00000 0.00000 0.00003 0.00003 1.93971 A15 1.93825 -0.00000 0.00000 0.00014 0.00014 1.93839 A16 1.87941 0.00001 0.00000 -0.00010 -0.00010 1.87931 A17 1.88005 0.00001 0.00000 0.00012 0.00012 1.88017 A18 1.87530 0.00001 0.00000 0.00020 0.00020 1.87551 A19 1.92017 0.00008 0.00000 -0.00022 -0.00023 1.91994 A20 1.89816 -0.00009 0.00000 -0.00234 -0.00234 1.89582 A21 1.95633 -0.00014 0.00000 0.00018 0.00017 1.95650 A22 1.85706 0.00001 0.00000 -0.00007 -0.00006 1.85699 A23 1.90761 0.00015 0.00000 0.00587 0.00587 1.91348 A24 1.92190 -0.00000 0.00000 -0.00350 -0.00350 1.91840 A25 2.06797 0.00027 0.00000 0.00208 0.00208 2.07005 A26 1.93432 0.00007 0.00000 0.00202 0.00201 1.93633 A27 1.86033 -0.00037 0.00000 -0.00235 -0.00235 1.85798 A28 1.93145 -0.00013 0.00000 0.00142 0.00140 1.93285 A29 1.87329 0.00012 0.00000 -0.00193 -0.00193 1.87136 A30 1.76941 -0.00001 0.00000 -0.00237 -0.00237 1.76704 A31 1.99912 0.00010 0.00000 0.00086 0.00084 1.99996 A32 2.11226 -0.00023 0.00000 -0.00277 -0.00280 2.10946 A33 1.91575 0.00021 0.00000 0.00636 0.00641 1.92216 A34 1.98425 0.00004 0.00000 -0.00094 -0.00091 1.98334 A35 1.60220 -0.00008 0.00000 -0.00102 -0.00104 1.60116 A36 1.75404 0.00003 0.00000 -0.00103 -0.00107 1.75297 A37 1.89115 -0.00013 0.00000 -0.00001 0.00004 1.89119 A38 1.94981 -0.00012 0.00000 -0.00322 -0.00326 1.94655 A39 1.95481 0.00012 0.00000 0.00096 0.00092 1.95573 A40 1.88825 0.00006 0.00000 0.00044 0.00044 1.88869 A41 1.87828 0.00018 0.00000 0.00444 0.00443 1.88271 A42 1.89905 -0.00009 0.00000 -0.00230 -0.00227 1.89678 A43 1.24866 -0.00001 0.00000 0.01455 0.01452 1.26317 A44 2.09168 -0.00096 0.00000 -0.01036 -0.01036 2.08131 A45 1.96343 -0.00033 0.00000 -0.00490 -0.00490 1.95854 A46 1.89116 0.00018 0.00000 0.00255 0.00254 1.89370 A47 1.93716 0.00013 0.00000 0.00451 0.00452 1.94167 A48 1.88690 0.00003 0.00000 -0.00116 -0.00116 1.88574 A49 1.89358 0.00015 0.00000 0.00085 0.00085 1.89443 A50 1.88966 -0.00017 0.00000 -0.00194 -0.00194 1.88772 A51 1.96732 0.00005 0.00000 0.00304 0.00304 1.97036 A52 1.92744 -0.00015 0.00000 -0.00218 -0.00218 1.92526 A53 1.91990 -0.00002 0.00000 -0.00218 -0.00219 1.91772 A54 1.88149 0.00009 0.00000 0.00103 0.00103 1.88252 A55 1.88512 0.00006 0.00000 0.00218 0.00218 1.88730 A56 1.87983 -0.00002 0.00000 -0.00195 -0.00196 1.87787 A57 1.91670 0.00007 0.00000 -0.00068 -0.00068 1.91602 A58 1.97165 -0.00004 0.00000 -0.00124 -0.00124 1.97041 A59 1.91600 -0.00003 0.00000 0.00250 0.00250 1.91850 A60 1.88893 -0.00003 0.00000 -0.00016 -0.00016 1.88877 A61 1.87856 0.00000 0.00000 0.00053 0.00053 1.87909 A62 1.88943 0.00002 0.00000 -0.00090 -0.00090 1.88853 A63 1.91203 0.00013 0.00000 0.00335 0.00335 1.91539 A64 1.92462 -0.00004 0.00000 -0.00025 -0.00025 1.92437 A65 1.97564 -0.00002 0.00000 -0.00165 -0.00165 1.97399 A66 1.87840 -0.00004 0.00000 -0.00026 -0.00026 1.87813 A67 1.88808 -0.00003 0.00000 -0.00092 -0.00092 1.88716 A68 1.88217 -0.00001 0.00000 -0.00029 -0.00029 1.88188 A69 0.74366 -0.00002 0.00000 0.00604 0.00602 0.74968 A70 2.90734 -0.00006 0.00000 0.00147 0.00147 2.90880 A71 2.93220 -0.00012 0.00000 -0.00360 -0.00360 2.92860 D1 3.11073 0.00005 0.00000 0.02389 0.02389 3.13462 D2 -1.04189 0.00006 0.00000 0.02409 0.02409 -1.01780 D3 0.97537 0.00004 0.00000 0.02344 0.02344 0.99881 D4 -1.05217 -0.00001 0.00000 0.02612 0.02612 -1.02605 D5 1.07839 -0.00000 0.00000 0.02633 0.02633 1.10472 D6 3.09565 -0.00001 0.00000 0.02568 0.02568 3.12133 D7 0.98111 0.00004 0.00000 0.02433 0.02433 1.00545 D8 3.11168 0.00005 0.00000 0.02453 0.02453 3.13621 D9 -1.15425 0.00004 0.00000 0.02389 0.02389 -1.13036 D10 -1.12721 0.00012 0.00000 0.03575 0.03575 -1.09147 D11 0.90040 0.00013 0.00000 0.03421 0.03421 0.93460 D12 3.02958 -0.00003 0.00000 0.02829 0.02829 3.05787 D13 3.01413 0.00009 0.00000 0.03137 0.03137 3.04550 D14 -1.24144 0.00010 0.00000 0.02983 0.02983 -1.21162 D15 0.88774 -0.00006 0.00000 0.02391 0.02392 0.91165 D16 1.00174 0.00015 0.00000 0.03595 0.03595 1.03769 D17 3.02935 0.00015 0.00000 0.03441 0.03441 3.06376 D18 -1.12466 -0.00000 0.00000 0.02850 0.02850 -1.09616 D19 3.11537 0.00003 0.00000 0.01677 0.01677 3.13214 D20 -1.06945 0.00003 0.00000 0.01641 0.01641 -1.05304 D21 1.01717 0.00004 0.00000 0.01678 0.01678 1.03395 D22 0.98611 0.00003 0.00000 0.01640 0.01640 1.00250 D23 3.08448 0.00003 0.00000 0.01603 0.01603 3.10050 D24 -1.11209 0.00004 0.00000 0.01640 0.01640 -1.09569 D25 -1.03194 0.00005 0.00000 0.01723 0.01723 -1.01470 D26 1.06643 0.00005 0.00000 0.01687 0.01687 1.08330 D27 -3.13014 0.00006 0.00000 0.01724 0.01724 -3.11290 D28 3.08365 0.00021 0.00000 0.02869 0.02869 3.11234 D29 0.82355 0.00008 0.00000 0.02259 0.02259 0.84614 D30 -1.08737 0.00025 0.00000 0.02563 0.02563 -1.06174 D31 0.95009 0.00009 0.00000 0.02473 0.02473 0.97482 D32 -1.31001 -0.00004 0.00000 0.01864 0.01863 -1.29138 D33 3.06225 0.00014 0.00000 0.02167 0.02167 3.08392 D34 -1.08397 -0.00000 0.00000 0.02340 0.02340 -1.06057 D35 2.93911 -0.00013 0.00000 0.01730 0.01730 2.95641 D36 1.02819 0.00004 0.00000 0.02034 0.02034 1.04853 D37 -2.95958 -0.00027 0.00000 -0.02283 -0.02283 -2.98242 D38 0.84200 -0.00015 0.00000 -0.01816 -0.01818 0.82382 D39 -1.18668 -0.00021 0.00000 -0.02022 -0.02021 -1.20688 D40 -0.69816 -0.00005 0.00000 -0.01647 -0.01647 -0.71463 D41 3.10342 0.00007 0.00000 -0.01179 -0.01181 3.09161 D42 1.07474 0.00001 0.00000 -0.01386 -0.01384 1.06090 D43 1.21806 -0.00007 0.00000 -0.01956 -0.01956 1.19850 D44 -1.26354 0.00006 0.00000 -0.01489 -0.01491 -1.27845 D45 2.99096 -0.00000 0.00000 -0.01695 -0.01693 2.97403 D46 -1.52931 -0.00006 0.00000 -0.03637 -0.03636 -1.56567 D47 0.76939 0.00011 0.00000 -0.03635 -0.03636 0.73303 D48 2.78815 -0.00003 0.00000 -0.03709 -0.03709 2.75107 D49 1.14980 -0.00004 0.00000 -0.02555 -0.02554 1.12426 D50 -3.05493 -0.00013 0.00000 -0.02694 -0.02692 -3.08185 D51 -0.91938 -0.00025 0.00000 -0.03159 -0.03158 -0.95096 D52 -1.33695 0.00006 0.00000 -0.02154 -0.02154 -1.35849 D53 0.74152 -0.00002 0.00000 -0.02293 -0.02292 0.71859 D54 2.87706 -0.00014 0.00000 -0.02758 -0.02758 2.84948 D55 -3.02418 0.00012 0.00000 -0.01970 -0.01967 -3.04386 D56 -0.94572 0.00004 0.00000 -0.02109 -0.02106 -0.96678 D57 1.18983 -0.00008 0.00000 -0.02574 -0.02572 1.16411 D58 1.79527 -0.00010 0.00000 0.00509 0.00515 1.80042 D59 -2.44716 0.00002 0.00000 0.00698 0.00704 -2.44013 D60 -0.44883 0.00005 0.00000 0.00567 0.00575 -0.44307 D61 -0.79605 0.00002 0.00000 0.01009 0.01021 -0.78584 D62 -2.87283 0.00000 0.00000 0.00671 0.00677 -2.86605 D63 1.36817 -0.00011 0.00000 0.00499 0.00505 1.37322 D64 0.66907 -0.00010 0.00000 -0.01187 -0.01185 0.65722 D65 0.93763 0.00027 0.00000 0.04213 0.04213 0.97976 D66 3.02271 0.00022 0.00000 0.03936 0.03935 3.06206 D67 -1.18781 0.00021 0.00000 0.04123 0.04124 -1.14656 D68 3.09825 0.00005 0.00000 0.00015 0.00015 3.09840 D69 -1.07931 0.00009 0.00000 0.00199 0.00199 -1.07732 D70 0.99330 -0.00005 0.00000 -0.00313 -0.00313 0.99017 D71 1.01069 0.00001 0.00000 0.00075 0.00074 1.01144 D72 3.11631 0.00004 0.00000 0.00259 0.00259 3.11890 D73 -1.09425 -0.00009 0.00000 -0.00254 -0.00254 -1.09679 D74 -1.03493 0.00011 0.00000 0.00322 0.00322 -1.03172 D75 1.07069 0.00014 0.00000 0.00506 0.00506 1.07575 D76 -3.13988 0.00001 0.00000 -0.00006 -0.00006 -3.13995 D77 1.03346 0.00011 0.00000 -0.03339 -0.03339 1.00008 D78 -3.13926 0.00010 0.00000 -0.03491 -0.03491 3.10902 D79 -1.02865 0.00008 0.00000 -0.03512 -0.03512 -1.06377 D80 -3.11717 -0.00016 0.00000 -0.03849 -0.03849 3.12752 D81 -1.00671 -0.00017 0.00000 -0.04002 -0.04002 -1.04673 D82 1.10390 -0.00019 0.00000 -0.04023 -0.04023 1.06367 D83 -1.06902 -0.00006 0.00000 -0.03916 -0.03916 -1.10818 D84 1.04144 -0.00007 0.00000 -0.04069 -0.04069 1.00076 D85 -3.13113 -0.00008 0.00000 -0.04090 -0.04090 3.11115 D86 -0.96976 -0.00013 0.00000 -0.02286 -0.02286 -0.99261 D87 1.09452 -0.00012 0.00000 -0.02128 -0.02128 1.07324 D88 -3.07849 -0.00018 0.00000 -0.02296 -0.02296 -3.10145 D89 -3.13551 0.00009 0.00000 -0.02027 -0.02027 3.12741 D90 -1.07123 0.00010 0.00000 -0.01869 -0.01869 -1.08993 D91 1.03894 0.00005 0.00000 -0.02038 -0.02038 1.01857 D92 1.10382 0.00007 0.00000 -0.01829 -0.01830 1.08552 D93 -3.11509 0.00007 0.00000 -0.01672 -0.01672 -3.13181 D94 -1.00492 0.00002 0.00000 -0.01840 -0.01840 -1.02332 Item Value Threshold Converged? Maximum Force 0.000955 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.169069 0.001800 NO RMS Displacement 0.042547 0.001200 NO Predicted change in Energy=-7.844870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218110 -0.103562 -0.235137 2 6 0 0.622153 -0.105097 1.243880 3 6 0 2.138168 -0.168484 1.459102 4 1 0 2.395196 -0.158464 2.525201 5 1 0 2.561949 -1.081828 1.022748 6 1 0 2.639562 0.685426 0.986545 7 1 0 0.223732 0.798497 1.728281 8 1 0 0.145384 -0.955973 1.752629 9 6 0 -1.299154 -0.050013 -0.458216 10 1 0 -1.774717 -0.948201 -0.032342 11 1 0 -1.705442 0.808632 0.095760 12 6 0 -1.659131 0.068490 -1.940309 13 6 0 -3.051465 0.092901 -2.312492 14 1 0 -3.235343 0.021456 -3.382102 15 6 0 -4.030976 0.983980 -1.588288 16 1 0 -3.747097 2.031310 -1.770762 17 1 0 -5.050173 0.838217 -1.952266 18 1 0 -4.017616 0.816128 -0.508412 19 1 0 -1.109742 -0.670751 -2.537937 20 1 0 0.668538 0.751780 -0.755655 21 1 0 0.622316 -1.005996 -0.720293 22 1 0 -1.148228 1.138210 -2.345111 23 8 0 -0.166860 2.141028 -2.772146 24 6 0 -0.522477 3.479436 -2.770421 25 6 0 -1.016321 3.953564 -1.377659 26 1 0 -1.260664 5.025333 -1.352527 27 1 0 -1.914488 3.396565 -1.082094 28 1 0 -0.243584 3.761648 -0.622614 29 6 0 0.724853 4.320839 -3.150185 30 1 0 1.107081 3.998227 -4.126847 31 1 0 0.514022 5.398762 -3.202515 32 1 0 1.521454 4.162724 -2.412068 33 6 0 -1.636532 3.767263 -3.813831 34 1 0 -1.301509 3.452155 -4.810431 35 1 0 -2.541171 3.195220 -3.571419 36 1 0 -1.914271 4.829907 -3.866420 37 35 0 -4.038756 -2.034923 -1.927252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533214 0.000000 3 C 2.561500 1.532527 0.000000 4 H 3.515990 2.188222 1.096691 0.000000 5 H 2.834230 2.183051 1.097357 1.771376 0.000000 6 H 2.824614 2.181992 1.097210 1.771815 1.769328 7 H 2.160730 1.099940 2.161614 2.503221 3.082314 8 H 2.164049 1.100056 2.162749 2.508893 2.527519 9 C 1.534510 2.567408 3.937680 4.749817 4.262160 10 H 2.173914 2.843335 4.259464 4.955088 4.465170 11 H 2.154447 2.751504 4.193660 4.863403 4.758546 12 C 2.541898 3.920898 5.102120 6.035715 5.283981 13 C 3.878675 5.116879 6.420711 7.289210 6.634322 14 H 4.673901 6.024616 7.235188 8.162817 7.364002 15 C 4.590043 5.555076 6.976611 7.715029 7.385914 16 H 4.758013 5.722119 7.064521 7.808852 7.569635 17 H 5.620524 6.578789 8.020170 8.744976 8.395337 18 H 4.343027 5.044466 6.537143 7.160782 7.016934 19 H 2.718047 4.197804 5.174699 6.179191 5.131157 20 H 1.097923 2.175898 2.812801 3.817579 3.179598 21 H 1.101429 2.160924 2.783702 3.794028 2.608854 22 H 2.803724 4.190575 5.194216 6.160938 5.480552 23 O 3.409223 4.668628 5.343263 6.317728 5.677536 24 C 4.451294 5.502152 6.186697 7.056257 6.686326 25 C 4.391975 5.101940 5.915174 6.616611 6.627302 26 H 5.453522 6.050425 6.814181 7.434638 7.586285 27 H 4.185236 4.909821 5.965842 6.650127 6.672694 28 H 3.911924 4.380070 5.045019 5.677955 5.834165 29 C 5.322557 6.237568 6.587640 7.420526 7.069448 30 H 5.723666 6.776218 7.044675 7.949029 7.378477 31 H 6.258472 7.076340 7.440616 8.199288 8.002806 32 H 4.963762 5.691133 5.841717 6.619117 6.354991 33 C 5.588384 6.758496 7.585663 8.476408 8.033269 34 H 5.990465 7.280741 8.015450 8.972942 8.337222 35 H 5.443012 6.639715 7.649631 8.531336 8.089582 36 H 6.486323 7.543400 8.352686 9.181949 8.881955 37 Br 4.971349 5.958555 7.287343 8.046190 7.292475 6 7 8 9 10 6 H 0.000000 7 H 2.529663 0.000000 8 H 3.082532 1.756387 0.000000 9 C 4.259306 2.796413 2.792005 0.000000 10 H 4.815884 3.185051 2.621635 1.101940 0.000000 11 H 4.437086 2.527239 3.047064 1.099650 1.762859 12 C 5.236969 4.187677 4.235987 1.529779 2.165031 13 C 6.604735 5.249060 5.276854 2.555260 2.813016 14 H 7.351221 6.219728 6.224962 3.507569 3.780814 15 C 7.156464 5.397831 5.689212 3.131941 3.353356 16 H 7.085447 5.434208 6.040658 3.470894 3.973647 17 H 8.233589 6.431336 6.628663 4.134160 4.195951 18 H 6.824222 4.795012 5.057986 2.853551 2.893111 19 H 5.321510 4.705047 4.479470 2.178630 2.607140 20 H 2.631464 2.523881 3.079221 2.145496 3.063105 21 H 3.137433 3.067667 2.518990 2.162090 2.494471 22 H 5.064810 4.311636 4.780221 2.234955 3.177184 23 O 4.911470 4.712621 5.492040 3.381866 4.431147 24 C 5.649759 5.289857 6.369999 4.290283 5.354359 25 C 5.443865 4.597721 5.937324 4.117523 5.139294 26 H 6.286320 5.436999 6.884402 5.153680 6.139239 27 H 5.689369 4.384079 5.587783 3.556228 4.471969 28 H 4.512767 3.811215 5.296133 3.958537 4.987531 29 C 5.830512 6.038000 7.226210 5.517938 6.612985 30 H 6.282510 6.730610 7.748368 5.969679 7.038245 31 H 6.654448 6.749775 8.066723 6.364585 7.454681 32 H 4.989222 5.490409 6.740870 5.433278 6.530650 33 C 7.129257 6.556612 7.514630 5.093679 6.046020 34 H 7.536030 7.219627 8.037340 5.586318 6.512848 35 H 7.342622 6.440171 7.266049 4.665424 5.502768 36 H 7.839987 7.219696 8.324200 5.983966 6.935861 37 Br 7.777561 6.289674 5.675622 3.688273 3.146032 11 12 13 14 15 11 H 0.000000 12 C 2.166918 0.000000 13 C 2.850215 1.441426 0.000000 14 H 3.880176 2.136685 1.087650 0.000000 15 C 2.876609 2.566650 1.509283 2.185692 0.000000 16 H 3.024434 2.870716 2.129508 2.626370 1.100356 17 H 3.922055 3.477325 2.163352 2.450538 1.092012 18 H 2.389818 2.858626 2.170531 3.082458 1.092925 19 H 3.078927 1.097937 2.098637 2.389549 3.489065 20 H 2.522681 2.699691 4.086108 4.761500 4.778350 21 H 3.062233 2.801421 4.152028 4.798168 5.134837 22 H 2.525265 1.252672 2.171646 2.584287 2.984427 23 O 3.516731 2.685933 3.567499 3.778917 4.203769 24 C 4.092383 3.689935 4.251365 4.437501 4.464785 25 C 3.540685 3.977886 4.463232 4.939972 4.236855 26 H 4.480618 5.007450 5.334547 5.749549 4.905379 27 H 2.851042 3.446422 3.704158 4.292558 3.249049 28 H 3.372446 4.168874 4.919307 5.527606 4.795029 29 C 5.364521 5.022912 5.730424 5.849925 6.015983 30 H 5.992847 5.279746 5.986398 5.935150 6.475307 31 H 6.072392 5.893010 6.454224 6.557851 6.538581 32 H 5.286964 5.205903 6.122496 6.381080 6.450775 33 C 4.903382 4.146266 4.213905 4.095565 4.293375 34 H 5.587673 4.451368 4.537249 4.189216 4.891224 35 H 4.454487 3.635238 3.386692 3.254304 3.322937 36 H 5.649172 5.142577 5.113427 5.010090 4.945855 37 Br 4.197945 3.176025 2.377139 2.644004 3.037884 16 17 18 19 20 16 H 0.000000 17 H 1.776070 0.000000 18 H 1.772957 1.775211 0.000000 19 H 3.852964 4.259929 3.845193 0.000000 20 H 4.708021 5.843201 4.693113 2.891782 0.000000 21 H 5.424065 6.090650 4.989389 2.533030 1.758740 22 H 2.807423 3.933128 3.422073 1.819616 2.444654 23 O 3.719261 5.120182 4.659203 2.974891 2.587302 24 C 3.673494 5.305228 4.942256 4.197973 3.594149 25 C 3.362548 5.129086 4.427964 4.768570 3.671111 26 H 3.914262 5.679085 5.102031 5.820082 4.726662 27 H 2.386763 4.139428 3.378004 4.394332 3.711263 28 H 4.072704 5.780807 4.788784 4.905593 3.147851 29 C 5.209902 6.849422 6.461653 5.353181 4.298269 30 H 5.743078 7.254395 7.034298 5.407245 4.700710 31 H 5.616652 7.302189 6.985304 6.318011 5.254088 32 H 5.719425 7.379027 6.745732 5.504681 3.886606 33 C 3.412059 4.868026 5.030363 4.647729 4.874312 34 H 4.152021 5.390200 5.730029 4.711619 5.254932 35 H 2.459941 3.804236 4.149938 4.250036 4.919467 36 H 3.947554 5.425077 5.640098 5.715713 5.742724 37 Br 4.079682 3.046067 3.184658 3.288317 5.594370 21 22 23 24 25 21 H 0.000000 22 H 3.220633 0.000000 23 O 3.838836 1.466658 0.000000 24 C 5.062873 2.460446 1.384848 0.000000 25 C 5.264456 2.979862 2.439563 1.551924 0.000000 26 H 6.349982 4.013426 3.395725 2.223768 1.099557 27 H 5.093998 2.698617 2.736212 2.189751 1.097411 28 H 4.846623 3.266160 2.693099 2.184147 1.097290 29 C 5.855771 3.779642 2.385297 1.551776 2.511657 30 H 6.073044 4.054713 2.628180 2.182773 3.474028 31 H 6.869795 4.653012 3.355839 2.223702 2.785794 32 H 5.512369 4.034770 2.658442 2.184709 2.748463 33 C 6.120161 3.050819 2.426867 1.553276 2.520774 34 H 6.348656 3.384617 2.676020 2.183866 3.480900 35 H 5.982206 2.770453 2.717997 2.190320 2.777200 36 H 7.098603 4.065690 3.388356 2.227572 2.787154 37 Br 4.923518 4.312602 5.757082 6.594188 6.730464 26 27 28 29 30 26 H 0.000000 27 H 1.775812 0.000000 28 H 1.778799 1.770968 0.000000 29 C 2.769506 3.478132 2.763906 0.000000 30 H 3.789198 4.331559 3.762966 1.097291 0.000000 31 H 2.590640 3.795081 3.148015 1.099594 1.779778 32 H 3.099500 3.763180 2.545263 1.097447 1.771788 33 C 2.789629 2.770751 3.481982 2.514559 2.771054 34 H 3.799165 3.778800 4.330450 2.759922 2.562574 35 H 3.148411 2.574881 3.780899 3.480138 3.776647 36 H 2.604813 3.131604 3.801927 2.781568 3.144533 37 Br 7.608898 5.893036 7.050223 8.036370 8.229020 31 32 33 34 35 31 H 0.000000 32 H 1.779752 0.000000 33 C 2.767739 3.477672 0.000000 34 H 3.109795 3.771760 1.097609 0.000000 35 H 3.784956 4.334175 1.097437 1.771419 0.000000 36 H 2.580886 3.790050 1.099599 1.778999 1.775452 37 Br 8.809868 8.340372 6.557075 6.775933 5.683348 36 37 36 H 0.000000 37 Br 7.443098 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562958 2.320665 -0.320952 2 6 0 -0.765378 3.572566 0.540740 3 6 0 -1.668104 4.622405 -0.116193 4 1 0 -1.800969 5.500180 0.527692 5 1 0 -1.245152 4.968223 -1.067883 6 1 0 -2.662536 4.210150 -0.328377 7 1 0 -1.195145 3.278738 1.509674 8 1 0 0.212398 4.022597 0.767789 9 6 0 0.347893 1.269027 0.326451 10 1 0 1.358584 1.683515 0.471272 11 1 0 -0.039678 1.038355 1.329352 12 6 0 0.431843 -0.011080 -0.506918 13 6 0 1.280927 -1.080553 -0.045406 14 1 0 1.414891 -1.891549 -0.757671 15 6 0 1.236997 -1.538669 1.391999 16 1 0 0.240809 -1.961691 1.590612 17 1 0 1.981881 -2.312533 1.588908 18 1 0 1.396398 -0.713553 2.090755 19 1 0 0.634962 0.219455 -1.560987 20 1 0 -1.527934 1.845383 -0.540868 21 1 0 -0.137775 2.616797 -1.292894 22 1 0 -0.733152 -0.466194 -0.576531 23 8 0 -2.144890 -0.636017 -0.936032 24 6 0 -2.955073 -1.428904 -0.140583 25 6 0 -2.960278 -0.963254 1.339825 26 1 0 -3.633801 -1.558529 1.973103 27 1 0 -1.950665 -1.032233 1.764365 28 1 0 -3.274234 0.086460 1.399647 29 6 0 -4.408590 -1.341844 -0.676975 30 1 0 -4.435306 -1.652014 -1.729176 31 1 0 -5.110808 -1.973848 -0.114330 32 1 0 -4.764389 -0.304909 -0.626342 33 6 0 -2.509471 -2.916102 -0.189051 34 1 0 -2.512820 -3.270509 -1.227863 35 1 0 -1.485998 -3.018786 0.193473 36 1 0 -3.157540 -3.580121 0.401036 37 35 0 3.565150 -0.447737 -0.226118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5045974 0.2630313 0.1874537 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.1773363300 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999972 0.002440 0.000018 -0.007143 Ang= 0.87 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= 21131148. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 1225. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1289 1258. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2634. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2654 2653. Error on total polarization charges = 0.01034 SCF Done: E(RB3LYP) = -3080.64341914 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0068 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 0.000233239 -0.000066619 -0.000213298 2 6 -0.000038843 0.000039244 -0.000022740 3 6 0.000021723 -0.000030213 -0.000009710 4 1 0.000008425 -0.000026132 -0.000020124 5 1 0.000011332 -0.000001076 -0.000031407 6 1 0.000013872 -0.000008505 -0.000007046 7 1 0.000034956 -0.000003837 -0.000019308 8 1 -0.000022633 0.000003189 -0.000000498 9 6 0.000097842 -0.000002967 0.000083984 10 1 -0.000041125 -0.000023333 -0.000105825 11 1 -0.000007209 -0.000077315 0.000035733 12 6 -0.000030102 -0.000121526 0.000028042 13 6 -0.000760554 0.000649453 0.000526853 14 1 0.000065496 -0.000046737 0.000059569 15 6 0.000573777 -0.000504263 -0.000559901 16 1 0.000002760 0.000049035 0.000093083 17 1 -0.000054938 -0.000006755 0.000001587 18 1 0.000052459 0.000090170 -0.000039957 19 1 0.000025197 0.000061535 -0.000114105 20 1 -0.000165461 -0.000293685 0.000112426 21 1 -0.000013145 -0.000075862 0.000103882 22 1 -0.000055954 0.000031961 -0.000242517 23 8 0.000119183 0.000310298 0.000248019 24 6 -0.000144248 0.000253905 -0.000164954 25 6 -0.000190266 0.000047824 -0.000009613 26 1 -0.000013078 -0.000013654 0.000018718 27 1 -0.000038103 0.000036804 0.000043318 28 1 0.000100007 0.000065044 0.000051325 29 6 0.000039958 -0.000074730 0.000039687 30 1 -0.000074802 0.000030732 -0.000007206 31 1 0.000027433 0.000010305 0.000110588 32 1 0.000094723 -0.000103799 0.000061572 33 6 0.000151634 -0.000077046 -0.000140227 34 1 0.000013664 -0.000073639 0.000053963 35 1 -0.000101283 -0.000007857 0.000039582 36 1 0.000034672 0.000021467 -0.000015511 37 35 0.000029389 -0.000061415 0.000012018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760554 RMS 0.000166462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772626 RMS 0.000125054 Search for a saddle point. Step number 48 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 17 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 46 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 --- -0.03128 0.00050 0.00163 0.00244 0.00293 Eigenvalues --- 0.00313 0.00488 0.00677 0.00816 0.00880 Eigenvalues --- 0.01192 0.01926 0.02097 0.02789 0.03089 Eigenvalues --- 0.03356 0.03480 0.03768 0.03974 0.04030 Eigenvalues --- 0.04051 0.04117 0.04190 0.04454 0.04532 Eigenvalues --- 0.04580 0.04613 0.04632 0.04717 0.04724 Eigenvalues --- 0.04835 0.04844 0.04879 0.05335 0.06048 Eigenvalues --- 0.06377 0.06602 0.06705 0.06916 0.07169 Eigenvalues --- 0.07448 0.07592 0.07787 0.08600 0.09795 Eigenvalues --- 0.10024 0.11189 0.11508 0.11760 0.11973 Eigenvalues --- 0.12245 0.12387 0.12494 0.12556 0.12898 Eigenvalues --- 0.13328 0.13584 0.13662 0.14178 0.14431 Eigenvalues --- 0.14595 0.15730 0.16127 0.16382 0.17390 Eigenvalues --- 0.17857 0.18134 0.18522 0.20279 0.22116 Eigenvalues --- 0.22885 0.24322 0.24480 0.25736 0.27876 Eigenvalues --- 0.28470 0.29568 0.31391 0.31948 0.32298 Eigenvalues --- 0.32460 0.32657 0.32710 0.32747 0.32937 Eigenvalues --- 0.33032 0.33115 0.33158 0.33272 0.33330 Eigenvalues --- 0.33414 0.33471 0.33521 0.33643 0.33769 Eigenvalues --- 0.33848 0.33935 0.34055 0.34214 0.34292 Eigenvalues --- 0.34481 0.38694 0.44744 0.74854 1.63395 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 -0.69935 0.40292 0.39761 -0.12559 -0.11224 D47 R14 D61 D44 A71 1 0.10417 -0.10263 -0.10247 -0.08929 -0.08835 RFO step: Lambda0=1.260338265D-06 Lambda=-5.17469116D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03627783 RMS(Int)= 0.00035754 Iteration 2 RMS(Cart)= 0.00062240 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89735 -0.00001 0.00000 -0.00000 -0.00000 2.89735 R2 2.89980 0.00010 0.00000 0.00028 0.00028 2.90008 R3 2.07477 -0.00035 0.00000 -0.00108 -0.00108 2.07370 R4 2.08140 0.00000 0.00000 0.00001 0.00001 2.08141 R5 2.89606 0.00005 0.00000 0.00017 0.00017 2.89622 R6 2.07858 -0.00001 0.00000 0.00003 0.00003 2.07861 R7 2.07881 -0.00000 0.00000 -0.00002 -0.00002 2.07879 R8 2.07245 -0.00001 0.00000 -0.00000 -0.00000 2.07244 R9 2.07370 -0.00000 0.00000 0.00002 0.00002 2.07373 R10 2.07343 0.00002 0.00000 0.00001 0.00001 2.07344 R11 2.08236 -0.00001 0.00000 0.00001 0.00001 2.08238 R12 2.07804 -0.00003 0.00000 -0.00016 -0.00016 2.07788 R13 2.89086 0.00011 0.00000 0.00024 0.00024 2.89111 R14 2.72390 0.00004 0.00000 -0.00084 -0.00084 2.72306 R15 2.07480 0.00003 0.00000 0.00007 0.00007 2.07487 R16 2.36721 0.00030 0.00000 0.00726 0.00726 2.37447 R17 2.05536 -0.00007 0.00000 0.00000 0.00000 2.05536 R18 2.85213 -0.00077 0.00000 0.00138 0.00138 2.85351 R19 4.49214 0.00008 0.00000 0.00405 0.00405 4.49619 R20 2.07937 0.00003 0.00000 -0.00013 -0.00013 2.07924 R21 2.06360 0.00005 0.00000 -0.00002 -0.00002 2.06358 R22 2.06533 -0.00004 0.00000 -0.00007 -0.00007 2.06526 R23 6.01813 -0.00006 0.00000 0.00251 0.00251 6.02064 R24 2.77158 0.00015 0.00000 -0.00836 -0.00836 2.76322 R25 2.61698 0.00005 0.00000 0.00100 0.00100 2.61798 R26 2.93271 0.00013 0.00000 -0.00054 -0.00054 2.93217 R27 2.93243 -0.00007 0.00000 -0.00075 -0.00075 2.93168 R28 2.93527 -0.00002 0.00000 -0.00056 -0.00056 2.93471 R29 2.07786 -0.00001 0.00000 -0.00020 -0.00020 2.07766 R30 2.07381 0.00002 0.00000 -0.00023 -0.00023 2.07357 R31 2.07358 0.00008 0.00000 0.00015 0.00015 2.07372 R32 2.07358 -0.00001 0.00000 -0.00012 -0.00012 2.07345 R33 2.07793 -0.00001 0.00000 0.00000 0.00000 2.07793 R34 2.07387 0.00011 0.00000 0.00024 0.00024 2.07412 R35 2.07418 -0.00001 0.00000 -0.00008 -0.00008 2.07410 R36 2.07386 0.00010 0.00000 0.00045 0.00045 2.07430 R37 2.07794 -0.00000 0.00000 0.00008 0.00008 2.07802 A1 1.98323 0.00012 0.00000 0.00036 0.00036 1.98359 A2 1.92837 -0.00007 0.00000 -0.00006 -0.00006 1.92831 A3 1.90432 -0.00003 0.00000 -0.00042 -0.00042 1.90391 A4 1.88550 -0.00005 0.00000 -0.00023 -0.00023 1.88528 A5 1.90436 -0.00001 0.00000 -0.00028 -0.00028 1.90408 A6 1.85346 0.00004 0.00000 0.00065 0.00065 1.85411 A7 1.97817 -0.00005 0.00000 -0.00044 -0.00044 1.97773 A8 1.90556 0.00002 0.00000 0.00004 0.00004 1.90560 A9 1.90995 0.00002 0.00000 0.00056 0.00056 1.91051 A10 1.90758 -0.00001 0.00000 -0.00035 -0.00035 1.90723 A11 1.90900 0.00004 0.00000 0.00024 0.00024 1.90924 A12 1.84913 -0.00001 0.00000 -0.00002 -0.00002 1.84911 A13 1.94764 0.00001 0.00000 0.00012 0.00012 1.94775 A14 1.93971 0.00002 0.00000 0.00015 0.00015 1.93986 A15 1.93839 0.00000 0.00000 -0.00013 -0.00013 1.93827 A16 1.87931 -0.00001 0.00000 -0.00001 -0.00001 1.87931 A17 1.88017 -0.00001 0.00000 0.00001 0.00001 1.88018 A18 1.87551 -0.00002 0.00000 -0.00015 -0.00015 1.87536 A19 1.91994 -0.00006 0.00000 -0.00050 -0.00050 1.91943 A20 1.89582 0.00012 0.00000 0.00115 0.00115 1.89697 A21 1.95650 -0.00004 0.00000 0.00045 0.00045 1.95696 A22 1.85699 -0.00001 0.00000 -0.00001 -0.00001 1.85698 A23 1.91348 0.00003 0.00000 -0.00144 -0.00144 1.91204 A24 1.91840 -0.00004 0.00000 0.00036 0.00036 1.91875 A25 2.07005 0.00007 0.00000 0.00178 0.00177 2.07182 A26 1.93633 -0.00013 0.00000 -0.00102 -0.00102 1.93531 A27 1.85798 0.00013 0.00000 0.00076 0.00077 1.85875 A28 1.93285 0.00004 0.00000 -0.00028 -0.00028 1.93257 A29 1.87136 -0.00016 0.00000 -0.00351 -0.00350 1.86786 A30 1.76704 0.00005 0.00000 0.00230 0.00230 1.76934 A31 1.99996 -0.00002 0.00000 -0.00122 -0.00122 1.99874 A32 2.10946 0.00005 0.00000 0.00162 0.00161 2.11107 A33 1.92216 -0.00015 0.00000 0.00007 0.00008 1.92224 A34 1.98334 -0.00003 0.00000 -0.00026 -0.00025 1.98308 A35 1.60116 0.00001 0.00000 0.00379 0.00379 1.60495 A36 1.75297 0.00014 0.00000 -0.00385 -0.00385 1.74912 A37 1.89119 0.00005 0.00000 0.00053 0.00054 1.89173 A38 1.94655 0.00000 0.00000 -0.00000 -0.00001 1.94655 A39 1.95573 0.00004 0.00000 -0.00243 -0.00244 1.95328 A40 1.88869 0.00001 0.00000 0.00075 0.00074 1.88943 A41 1.88271 -0.00011 0.00000 0.00036 0.00036 1.88307 A42 1.89678 0.00000 0.00000 0.00091 0.00091 1.89769 A43 1.26317 -0.00003 0.00000 -0.00309 -0.00311 1.26007 A44 2.08131 0.00058 0.00000 0.00392 0.00392 2.08523 A45 1.95854 0.00026 0.00000 0.00184 0.00184 1.96038 A46 1.89370 -0.00016 0.00000 -0.00188 -0.00188 1.89182 A47 1.94167 -0.00018 0.00000 -0.00334 -0.00334 1.93833 A48 1.88574 -0.00008 0.00000 -0.00069 -0.00069 1.88505 A49 1.89443 -0.00001 0.00000 0.00166 0.00166 1.89609 A50 1.88772 0.00018 0.00000 0.00251 0.00251 1.89023 A51 1.97036 -0.00002 0.00000 -0.00084 -0.00084 1.96952 A52 1.92526 0.00008 0.00000 0.00199 0.00199 1.92725 A53 1.91772 -0.00001 0.00000 -0.00132 -0.00132 1.91639 A54 1.88252 -0.00004 0.00000 -0.00024 -0.00024 1.88228 A55 1.88730 -0.00002 0.00000 0.00032 0.00032 1.88762 A56 1.87787 0.00001 0.00000 0.00012 0.00012 1.87799 A57 1.91602 -0.00006 0.00000 0.00003 0.00003 1.91605 A58 1.97041 0.00002 0.00000 0.00022 0.00022 1.97063 A59 1.91850 -0.00005 0.00000 -0.00099 -0.00099 1.91751 A60 1.88877 0.00003 0.00000 0.00017 0.00017 1.88894 A61 1.87909 0.00004 0.00000 0.00049 0.00049 1.87958 A62 1.88853 0.00002 0.00000 0.00011 0.00011 1.88865 A63 1.91539 -0.00009 0.00000 -0.00028 -0.00028 1.91511 A64 1.92437 0.00003 0.00000 -0.00129 -0.00129 1.92309 A65 1.97399 0.00002 0.00000 0.00105 0.00105 1.97505 A66 1.87813 0.00001 0.00000 -0.00032 -0.00032 1.87781 A67 1.88716 0.00004 0.00000 0.00012 0.00012 1.88727 A68 1.88188 -0.00001 0.00000 0.00070 0.00070 1.88258 A69 0.74968 -0.00014 0.00000 -0.00085 -0.00086 0.74882 A70 2.90880 -0.00040 0.00000 -0.00200 -0.00200 2.90680 A71 2.92860 0.00039 0.00000 0.00562 0.00562 2.93422 D1 3.13462 0.00004 0.00000 0.01307 0.01307 -3.13550 D2 -1.01780 0.00001 0.00000 0.01234 0.01234 -1.00545 D3 0.99881 0.00002 0.00000 0.01265 0.01265 1.01146 D4 -1.02605 0.00001 0.00000 0.01298 0.01298 -1.01306 D5 1.10472 -0.00003 0.00000 0.01226 0.01226 1.11698 D6 3.12133 -0.00002 0.00000 0.01257 0.01257 3.13390 D7 1.00545 0.00001 0.00000 0.01349 0.01349 1.01893 D8 3.13621 -0.00003 0.00000 0.01277 0.01277 -3.13421 D9 -1.13036 -0.00002 0.00000 0.01307 0.01307 -1.11729 D10 -1.09147 -0.00013 0.00000 -0.00309 -0.00309 -1.09456 D11 0.93460 -0.00011 0.00000 -0.00274 -0.00274 0.93187 D12 3.05787 -0.00010 0.00000 -0.00121 -0.00121 3.05666 D13 3.04550 -0.00008 0.00000 -0.00310 -0.00310 3.04240 D14 -1.21162 -0.00006 0.00000 -0.00274 -0.00274 -1.21435 D15 0.91165 -0.00005 0.00000 -0.00121 -0.00121 0.91044 D16 1.03769 -0.00010 0.00000 -0.00359 -0.00359 1.03410 D17 3.06376 -0.00008 0.00000 -0.00323 -0.00323 3.06053 D18 -1.09616 -0.00007 0.00000 -0.00171 -0.00171 -1.09786 D19 3.13214 -0.00001 0.00000 0.00786 0.00786 3.14001 D20 -1.05304 0.00000 0.00000 0.00803 0.00803 -1.04501 D21 1.03395 -0.00001 0.00000 0.00786 0.00786 1.04181 D22 1.00250 0.00001 0.00000 0.00837 0.00837 1.01087 D23 3.10050 0.00002 0.00000 0.00854 0.00854 3.10905 D24 -1.09569 0.00001 0.00000 0.00836 0.00836 -1.08733 D25 -1.01470 0.00000 0.00000 0.00846 0.00846 -1.00625 D26 1.08330 0.00002 0.00000 0.00863 0.00863 1.09193 D27 -3.11290 0.00001 0.00000 0.00845 0.00845 -3.10445 D28 3.11234 -0.00013 0.00000 0.01143 0.01143 3.12377 D29 0.84614 -0.00012 0.00000 0.01120 0.01120 0.85734 D30 -1.06174 -0.00019 0.00000 0.00860 0.00860 -1.05314 D31 0.97482 -0.00005 0.00000 0.01278 0.01278 0.98760 D32 -1.29138 -0.00004 0.00000 0.01255 0.01255 -1.27883 D33 3.08392 -0.00011 0.00000 0.00996 0.00995 3.09388 D34 -1.06057 -0.00003 0.00000 0.01343 0.01343 -1.04714 D35 2.95641 -0.00002 0.00000 0.01320 0.01320 2.96962 D36 1.04853 -0.00009 0.00000 0.01060 0.01060 1.05914 D37 -2.98242 0.00013 0.00000 0.00543 0.00543 -2.97699 D38 0.82382 0.00015 0.00000 0.00539 0.00538 0.82920 D39 -1.20688 0.00005 0.00000 0.00943 0.00943 -1.19745 D40 -0.71463 0.00005 0.00000 0.00531 0.00531 -0.70932 D41 3.09161 0.00006 0.00000 0.00528 0.00527 3.09688 D42 1.06090 -0.00004 0.00000 0.00931 0.00932 1.07022 D43 1.19850 0.00004 0.00000 0.00606 0.00606 1.20456 D44 -1.27845 0.00006 0.00000 0.00602 0.00602 -1.27243 D45 2.97403 -0.00004 0.00000 0.01006 0.01007 2.98410 D46 -1.56567 -0.00043 0.00000 -0.02065 -0.02065 -1.58632 D47 0.73303 -0.00049 0.00000 -0.02304 -0.02303 0.71000 D48 2.75107 -0.00033 0.00000 -0.02094 -0.02094 2.73012 D49 1.12426 -0.00001 0.00000 0.01114 0.01114 1.13540 D50 -3.08185 0.00003 0.00000 0.01239 0.01239 -3.06946 D51 -0.95096 0.00007 0.00000 0.01182 0.01182 -0.93914 D52 -1.35849 0.00000 0.00000 0.01144 0.01144 -1.34705 D53 0.71859 0.00004 0.00000 0.01269 0.01269 0.73129 D54 2.84948 0.00008 0.00000 0.01212 0.01212 2.86160 D55 -3.04386 -0.00006 0.00000 0.00904 0.00904 -3.03481 D56 -0.96678 -0.00002 0.00000 0.01030 0.01030 -0.95648 D57 1.16411 0.00001 0.00000 0.00972 0.00972 1.17384 D58 1.80042 0.00001 0.00000 -0.00308 -0.00307 1.79735 D59 -2.44013 -0.00005 0.00000 -0.00277 -0.00276 -2.44289 D60 -0.44307 -0.00006 0.00000 -0.00267 -0.00266 -0.44573 D61 -0.78584 -0.00001 0.00000 -0.00637 -0.00636 -0.79219 D62 -2.86605 -0.00003 0.00000 -0.00580 -0.00580 -2.87185 D63 1.37322 0.00002 0.00000 -0.00737 -0.00737 1.36586 D64 0.65722 -0.00011 0.00000 0.00605 0.00606 0.66328 D65 0.97976 -0.00018 0.00000 -0.02605 -0.02605 0.95371 D66 3.06206 -0.00024 0.00000 -0.02700 -0.02701 3.03506 D67 -1.14656 -0.00023 0.00000 -0.02709 -0.02709 -1.17365 D68 3.09840 -0.00001 0.00000 -0.00616 -0.00616 3.09224 D69 -1.07732 -0.00002 0.00000 -0.00563 -0.00563 -1.08295 D70 0.99017 0.00004 0.00000 -0.00507 -0.00508 0.98510 D71 1.01144 0.00009 0.00000 -0.00450 -0.00450 1.00693 D72 3.11890 0.00008 0.00000 -0.00397 -0.00397 3.11493 D73 -1.09679 0.00014 0.00000 -0.00342 -0.00342 -1.10021 D74 -1.03172 -0.00006 0.00000 -0.00800 -0.00799 -1.03971 D75 1.07575 -0.00008 0.00000 -0.00746 -0.00746 1.06828 D76 -3.13995 -0.00002 0.00000 -0.00691 -0.00691 3.13633 D77 1.00008 -0.00008 0.00000 0.00093 0.00093 1.00101 D78 3.10902 -0.00007 0.00000 0.00132 0.00132 3.11034 D79 -1.06377 -0.00006 0.00000 0.00091 0.00091 -1.06286 D80 3.12752 0.00008 0.00000 0.00164 0.00164 3.12915 D81 -1.04673 0.00010 0.00000 0.00202 0.00203 -1.04470 D82 1.06367 0.00010 0.00000 0.00162 0.00162 1.06528 D83 -1.10818 0.00012 0.00000 0.00458 0.00458 -1.10361 D84 1.00076 0.00014 0.00000 0.00497 0.00497 1.00572 D85 3.11115 0.00014 0.00000 0.00456 0.00456 3.11571 D86 -0.99261 0.00018 0.00000 -0.00927 -0.00927 -1.00188 D87 1.07324 0.00015 0.00000 -0.01062 -0.01062 1.06262 D88 -3.10145 0.00017 0.00000 -0.00993 -0.00993 -3.11138 D89 3.12741 -0.00002 0.00000 -0.01052 -0.01052 3.11688 D90 -1.08993 -0.00005 0.00000 -0.01187 -0.01187 -1.10180 D91 1.01857 -0.00003 0.00000 -0.01118 -0.01118 1.00739 D92 1.08552 -0.00001 0.00000 -0.01197 -0.01197 1.07355 D93 -3.13181 -0.00004 0.00000 -0.01332 -0.01332 3.13805 D94 -1.02332 -0.00002 0.00000 -0.01263 -0.01263 -1.03595 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.160582 0.001800 NO RMS Displacement 0.036396 0.001200 NO Predicted change in Energy=-2.551795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222798 -0.111011 -0.240630 2 6 0 0.637366 -0.118371 1.235453 3 6 0 2.155840 -0.160482 1.438849 4 1 0 2.420654 -0.163213 2.503083 5 1 0 2.591274 -1.059638 0.984827 6 1 0 2.639747 0.708923 0.976406 7 1 0 0.229427 0.775503 1.729894 8 1 0 0.177089 -0.980056 1.741170 9 6 0 -1.296215 -0.060338 -0.453234 10 1 0 -1.765759 -0.963401 -0.030988 11 1 0 -1.702440 0.792656 0.109289 12 6 0 -1.667168 0.065819 -1.932118 13 6 0 -3.061131 0.103114 -2.295298 14 1 0 -3.251278 0.031157 -3.363779 15 6 0 -4.029458 1.004888 -1.567781 16 1 0 -3.744735 2.049558 -1.763298 17 1 0 -5.053549 0.858272 -1.917365 18 1 0 -4.001475 0.845927 -0.486877 19 1 0 -1.128079 -0.676318 -2.535576 20 1 0 0.667060 0.747518 -0.760001 21 1 0 0.625659 -1.010491 -0.732353 22 1 0 -1.152289 1.137344 -2.339009 23 8 0 -0.173468 2.138614 -2.760313 24 6 0 -0.529287 3.477475 -2.770933 25 6 0 -1.072508 3.953786 -1.397756 26 1 0 -1.311115 5.026920 -1.382058 27 1 0 -1.984147 3.402703 -1.134579 28 1 0 -0.328560 3.757485 -0.615308 29 6 0 0.732124 4.316592 -3.104848 30 1 0 1.148631 3.994013 -4.067328 31 1 0 0.525621 5.395026 -3.163543 32 1 0 1.500790 4.155760 -2.338065 33 6 0 -1.604409 3.760544 -3.855245 34 1 0 -1.228011 3.453066 -4.839335 35 1 0 -2.511727 3.177774 -3.650208 36 1 0 -1.890562 4.820659 -3.914231 37 35 0 -4.069910 -2.013372 -1.890525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533213 0.000000 3 C 2.561201 1.532615 0.000000 4 H 3.515858 2.188381 1.096689 0.000000 5 H 2.830427 2.183244 1.097369 1.771381 0.000000 6 H 2.827562 2.181983 1.097217 1.771826 1.769245 7 H 2.160767 1.099954 2.161445 2.506090 3.082400 8 H 2.164454 1.100047 2.162997 2.506257 2.531141 9 C 1.534656 2.567834 3.937854 4.750317 4.263707 10 H 2.173679 2.844812 4.264275 4.958616 4.474916 11 H 2.155365 2.751892 4.190768 4.862493 4.757472 12 C 2.542513 3.921519 5.101963 6.036038 5.282949 13 C 3.879652 5.118021 6.421069 7.290086 6.637838 14 H 4.673700 6.024686 7.234562 8.162638 7.364484 15 C 4.592193 5.558693 6.975373 7.716238 7.390004 16 H 4.767378 5.735436 7.067872 7.817313 7.573922 17 H 5.620568 6.578800 8.017314 8.743426 8.399072 18 H 4.338300 5.041342 6.529457 7.155554 7.018648 19 H 2.722355 4.201043 5.181339 6.184243 5.135539 20 H 1.097354 2.175427 2.806399 3.814740 3.164307 21 H 1.101433 2.160619 2.788922 3.795778 2.610510 22 H 2.802222 4.190044 5.186548 6.156559 5.467072 23 O 3.400976 4.660213 5.323954 6.303270 5.647893 24 C 4.454805 5.508386 6.177937 7.054927 6.665510 25 C 4.420331 5.141977 5.949434 6.660961 6.650896 26 H 5.482159 6.092780 6.847367 7.480501 7.607691 27 H 4.244518 4.988722 6.038073 6.734286 6.733413 28 H 3.925511 4.402339 5.073684 5.714404 5.855812 29 C 5.297813 6.206134 6.535775 7.373512 7.006121 30 H 5.687882 6.729977 6.970817 7.878507 7.290054 31 H 6.241119 7.054163 7.396168 8.160627 7.945979 32 H 4.923193 5.637707 5.772705 6.552587 6.279423 33 C 5.602951 6.781353 7.585602 8.486774 8.016496 34 H 5.996297 7.289571 7.995235 8.961101 8.298934 35 H 5.469822 6.682144 7.669983 8.564670 8.091961 36 H 6.502537 7.569920 8.357069 9.198232 8.869358 37 Br 4.976793 5.959967 7.299171 8.053216 7.317692 6 7 8 9 10 6 H 0.000000 7 H 2.526227 0.000000 8 H 3.082563 1.756375 0.000000 9 C 4.257632 2.791462 2.798556 0.000000 10 H 4.818713 3.178877 2.629730 1.101947 0.000000 11 H 4.428712 2.521659 3.055843 1.099568 1.762789 12 C 5.236660 4.184621 4.241248 1.529908 2.164095 13 C 6.600837 5.242332 5.287003 2.556333 2.818251 14 H 7.348520 6.214086 6.231914 3.507408 3.781985 15 C 7.144142 5.391231 5.708256 3.138078 3.370494 16 H 7.075655 5.442386 6.069642 3.487574 3.999395 17 H 8.220889 6.420216 6.642582 4.135829 4.205529 18 H 6.801896 4.776982 5.075313 2.853222 2.912031 19 H 5.333800 4.705830 4.481772 2.178038 2.600387 20 H 2.628325 2.528217 3.079032 2.145038 3.062240 21 H 3.151633 3.067480 2.514052 2.162013 2.492591 22 H 5.055201 4.312312 4.785236 2.238594 3.180635 23 O 4.890937 4.709815 5.487471 3.379137 4.427991 24 C 5.634732 5.304124 6.381819 4.298375 5.362606 25 C 5.472350 4.645289 5.979728 4.129813 5.150474 26 H 6.310052 5.489267 6.932031 5.171375 6.157600 27 H 5.752661 4.472951 5.670048 3.595850 4.508711 28 H 4.542921 3.834519 5.315351 3.941877 4.969279 29 C 5.771563 6.013879 7.200447 5.504792 6.600482 30 H 6.201169 6.694141 7.708690 5.956233 7.025786 31 H 6.600627 6.735982 8.051047 6.358133 7.449357 32 H 4.915652 5.439742 6.690960 5.399196 6.496057 33 C 7.118294 6.592966 7.547641 5.125212 6.080019 34 H 7.504180 7.242115 8.057910 5.620190 6.550920 35 H 7.351086 6.498486 7.320126 4.709934 5.550185 36 H 7.832522 7.260425 8.361042 6.012975 6.967819 37 Br 7.787790 6.274516 5.682776 3.684227 3.141564 11 12 13 14 15 11 H 0.000000 12 C 2.167229 0.000000 13 C 2.846673 1.440980 0.000000 14 H 3.878270 2.135476 1.087652 0.000000 15 C 2.876215 2.568074 1.510011 2.186167 0.000000 16 H 3.042589 2.877500 2.130488 2.622782 1.100285 17 H 3.916831 3.477898 2.163984 2.454469 1.092002 18 H 2.375671 2.854168 2.169424 3.082728 1.092888 19 H 3.079462 1.097973 2.098079 2.386297 3.490140 20 H 2.524329 2.699480 4.083111 4.758803 4.772424 21 H 3.062638 2.802666 4.156361 4.800008 5.140993 22 H 2.532911 1.256514 2.171455 2.584484 2.981683 23 O 3.519087 2.685801 3.563439 3.778685 4.192389 24 C 4.108554 3.692936 4.245323 4.431457 4.451118 25 C 3.558194 3.969314 4.425820 4.898909 4.179529 26 H 4.506244 5.004184 5.304754 5.713939 4.858047 27 H 2.904980 3.445482 3.659843 4.235833 3.181270 28 H 3.347058 4.141770 4.862482 5.475572 4.709632 29 C 5.354989 5.020057 5.726914 5.856576 6.000218 30 H 5.985100 5.283801 6.000106 5.963087 6.480371 31 H 6.071038 5.892808 6.451587 6.563243 6.524455 32 H 5.249828 5.189256 6.102204 6.375468 6.411316 33 C 4.953332 4.165735 4.234650 4.106342 4.325158 34 H 5.638416 4.485333 4.588532 4.240323 4.954265 35 H 4.525213 3.653680 3.404579 3.245024 3.370674 36 H 5.696394 5.156276 5.123124 5.009379 4.963951 37 Br 4.180665 3.177724 2.379283 2.649666 3.035736 16 17 18 19 20 16 H 0.000000 17 H 1.776483 0.000000 18 H 1.773102 1.775756 0.000000 19 H 3.856643 4.259867 3.843279 0.000000 20 H 4.708062 5.837562 4.677553 2.898707 0.000000 21 H 5.433884 6.095075 4.991684 2.537496 1.758714 22 H 2.807909 3.933890 3.410744 1.824444 2.440340 23 O 3.708898 5.115176 4.636075 2.980878 2.577379 24 C 3.659697 5.296957 4.919151 4.203325 3.595519 25 C 3.301592 5.069605 4.366616 4.768185 3.703105 26 H 3.864264 5.627609 5.051741 5.821600 4.755356 27 H 2.307804 4.063017 3.320577 4.397051 3.770838 28 H 3.988126 5.694410 4.688706 4.897475 3.173656 29 C 5.194369 6.844275 6.426993 5.358505 4.270929 30 H 5.747564 7.274768 7.018095 5.416795 4.659405 31 H 5.602570 7.298098 6.953664 6.323788 5.234153 32 H 5.681724 7.349135 6.682575 5.504448 3.847273 33 C 3.447421 4.906641 5.058341 4.653403 4.880413 34 H 4.214943 5.468602 5.782142 4.729599 5.249024 35 H 2.520638 3.852752 4.202800 4.243926 4.936003 36 H 3.967805 5.449080 5.656960 5.718289 5.751615 37 Br 4.077906 3.035557 3.185985 3.295173 5.598167 21 22 23 24 25 21 H 0.000000 22 H 3.218018 0.000000 23 O 3.829895 1.462234 0.000000 24 C 5.062761 2.459858 1.385376 0.000000 25 C 5.288722 2.970634 2.441247 1.551637 0.000000 26 H 6.373660 4.008712 3.396489 2.222838 1.099452 27 H 5.142875 2.697126 2.742170 2.190860 1.097288 28 H 4.863931 3.242654 2.691810 2.182983 1.097368 29 C 5.832485 3.774273 2.383776 1.551378 2.510476 30 H 6.036607 4.054858 2.626545 2.182398 3.472995 31 H 6.852105 4.650064 3.354928 2.223506 2.783737 32 H 5.480358 4.018665 2.655243 2.183726 2.747151 33 C 6.122780 3.063423 2.424278 1.552981 2.521808 34 H 6.342455 3.408802 2.676224 2.183368 3.481288 35 H 5.991547 2.780408 2.709100 2.189295 2.783359 36 H 7.103381 4.073472 3.387226 2.228081 2.784480 37 Br 4.939180 4.317483 5.760015 6.592459 6.695836 26 27 28 29 30 26 H 0.000000 27 H 1.775471 0.000000 28 H 1.778984 1.771011 0.000000 29 C 2.765393 3.477828 2.763234 0.000000 30 H 3.785224 4.331855 3.762244 1.097225 0.000000 31 H 2.585109 3.792754 3.147168 1.099595 1.779833 32 H 3.095105 3.763012 2.544216 1.097575 1.772154 33 C 2.793990 2.770248 3.482095 2.516281 2.771050 34 H 3.799563 3.781467 4.329443 2.756129 2.556764 35 H 3.163117 2.580179 3.783239 3.480932 3.773387 36 H 2.605801 3.121830 3.801720 2.790638 3.153327 37 Br 7.578601 5.852839 6.994759 8.037571 8.249867 31 32 33 34 35 31 H 0.000000 32 H 1.779929 0.000000 33 C 2.772546 3.478548 0.000000 34 H 3.107203 3.767822 1.097566 0.000000 35 H 3.791903 4.333413 1.097673 1.771365 0.000000 36 H 2.594488 3.798375 1.099639 1.779073 1.776126 37 Br 8.810439 8.324132 6.578519 6.830359 5.698457 36 37 36 H 0.000000 37 Br 7.453114 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568830 2.324084 -0.325519 2 6 0 -0.768553 3.576944 0.535409 3 6 0 -1.696926 4.613110 -0.107547 4 1 0 -1.821157 5.495544 0.531676 5 1 0 -1.301570 4.953901 -1.072832 6 1 0 -2.692736 4.190341 -0.290615 7 1 0 -1.175773 3.282054 1.513729 8 1 0 0.207976 4.039553 0.741532 9 6 0 0.352934 1.277503 0.314940 10 1 0 1.363850 1.696036 0.445962 11 1 0 -0.021217 1.048345 1.323180 12 6 0 0.433369 -0.004830 -0.515585 13 6 0 1.279595 -1.076146 -0.054490 14 1 0 1.413442 -1.885110 -0.769087 15 6 0 1.233211 -1.539235 1.382009 16 1 0 0.240425 -1.972485 1.575136 17 1 0 1.985390 -2.305591 1.580485 18 1 0 1.380895 -0.712964 2.081918 19 1 0 0.635862 0.223917 -1.570201 20 1 0 -1.533262 1.844273 -0.534898 21 1 0 -0.153951 2.620388 -1.301856 22 1 0 -0.735394 -0.461489 -0.581024 23 8 0 -2.146743 -0.628440 -0.925043 24 6 0 -2.949619 -1.436421 -0.136484 25 6 0 -2.914233 -1.022874 1.358609 26 1 0 -3.586518 -1.626982 1.984613 27 1 0 -1.898248 -1.125274 1.760269 28 1 0 -3.206635 0.029937 1.460121 29 6 0 -4.413096 -1.308084 -0.635019 30 1 0 -4.469384 -1.582274 -1.695940 31 1 0 -5.112924 -1.946870 -0.077073 32 1 0 -4.749173 -0.267451 -0.541171 33 6 0 -2.524714 -2.925851 -0.249641 34 1 0 -2.567887 -3.244733 -1.298975 35 1 0 -1.489452 -3.051446 0.092913 36 1 0 -3.159645 -3.602766 0.340151 37 35 0 3.566920 -0.442301 -0.219936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5046358 0.2631372 0.1874197 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.1765790445 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002040 -0.000911 -0.000872 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= 20877132. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 2252 1018. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 933. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 2625 2623. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -3080.64343381 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0068 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 0.000002962 -0.000251687 -0.000059935 2 6 0.000000520 0.000062590 0.000006980 3 6 0.000011875 -0.000062329 -0.000014291 4 1 0.000002124 -0.000006544 -0.000018421 5 1 -0.000000578 -0.000024609 -0.000002411 6 1 0.000003737 -0.000029188 -0.000025358 7 1 0.000049054 -0.000003379 -0.000008803 8 1 -0.000047300 0.000007462 -0.000031765 9 6 0.000190125 -0.000009992 0.000002487 10 1 -0.000132762 0.000017256 -0.000091973 11 1 0.000069151 -0.000055035 0.000050461 12 6 -0.000148551 0.000005064 -0.000059115 13 6 -0.000801875 0.001045882 0.000792532 14 1 -0.000102306 -0.000225482 0.000033066 15 6 0.001012956 -0.000819085 -0.000633222 16 1 -0.000024011 0.000009510 0.000039121 17 1 -0.000002457 0.000040823 0.000007072 18 1 -0.000161497 0.000193090 0.000002636 19 1 0.000067387 0.000189741 -0.000160964 20 1 -0.000070656 0.000136915 -0.000010532 21 1 0.000037527 -0.000003758 0.000047411 22 1 0.000021419 0.000144770 -0.000136553 23 8 0.000441545 -0.000189631 0.000579790 24 6 -0.000118606 -0.000051115 -0.000353769 25 6 -0.000132543 -0.000115205 0.000062604 26 1 -0.000010590 -0.000008503 0.000022987 27 1 0.000023669 0.000061535 0.000013846 28 1 -0.000106691 0.000064747 -0.000076141 29 6 -0.000009370 0.000036324 0.000020826 30 1 -0.000039957 0.000050179 -0.000001305 31 1 0.000011952 0.000012728 0.000078132 32 1 -0.000008876 -0.000012249 -0.000112272 33 6 -0.000003734 0.000015725 0.000045910 34 1 -0.000116727 -0.000098686 0.000058171 35 1 -0.000018906 0.000128258 0.000094684 36 1 0.000059574 0.000028621 -0.000029894 37 35 0.000052414 -0.000284741 -0.000131993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045882 RMS 0.000229876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001160383 RMS 0.000117734 Search for a saddle point. Step number 49 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 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 --- -0.03124 0.00128 0.00167 0.00253 0.00316 Eigenvalues --- 0.00327 0.00427 0.00681 0.00742 0.00803 Eigenvalues --- 0.01422 0.01901 0.02104 0.02778 0.03148 Eigenvalues --- 0.03354 0.03484 0.03750 0.03973 0.04021 Eigenvalues --- 0.04045 0.04122 0.04188 0.04464 0.04539 Eigenvalues --- 0.04579 0.04620 0.04634 0.04717 0.04724 Eigenvalues --- 0.04830 0.04845 0.04879 0.05347 0.06055 Eigenvalues --- 0.06378 0.06614 0.06719 0.06936 0.07172 Eigenvalues --- 0.07467 0.07592 0.07786 0.08621 0.09799 Eigenvalues --- 0.10027 0.11212 0.11515 0.11761 0.11974 Eigenvalues --- 0.12251 0.12387 0.12494 0.12570 0.12895 Eigenvalues --- 0.13332 0.13585 0.13663 0.14187 0.14434 Eigenvalues --- 0.14595 0.15721 0.16127 0.16388 0.17392 Eigenvalues --- 0.17837 0.18171 0.18501 0.20281 0.22099 Eigenvalues --- 0.22876 0.24321 0.24488 0.25739 0.27874 Eigenvalues --- 0.28470 0.29570 0.31394 0.31949 0.32299 Eigenvalues --- 0.32461 0.32656 0.32710 0.32747 0.32938 Eigenvalues --- 0.33029 0.33109 0.33155 0.33272 0.33330 Eigenvalues --- 0.33418 0.33472 0.33520 0.33640 0.33773 Eigenvalues --- 0.33846 0.33935 0.34055 0.34215 0.34292 Eigenvalues --- 0.34481 0.38695 0.44728 0.74800 1.63323 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.70206 -0.40234 -0.40048 0.12554 0.11337 D61 R14 D47 A44 D44 1 0.10350 0.10268 -0.09000 0.08931 0.08869 RFO step: Lambda0=5.032371392D-07 Lambda=-2.93170702D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02147683 RMS(Int)= 0.00017747 Iteration 2 RMS(Cart)= 0.00022923 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89735 -0.00003 0.00000 0.00002 0.00002 2.89737 R2 2.90008 -0.00005 0.00000 -0.00002 -0.00002 2.90006 R3 2.07370 0.00008 0.00000 0.00039 0.00039 2.07409 R4 2.08141 -0.00001 0.00000 -0.00012 -0.00012 2.08128 R5 2.89622 0.00000 0.00000 -0.00000 -0.00000 2.89622 R6 2.07861 -0.00001 0.00000 -0.00007 -0.00007 2.07854 R7 2.07879 -0.00000 0.00000 0.00002 0.00002 2.07880 R8 2.07244 -0.00001 0.00000 -0.00002 -0.00002 2.07242 R9 2.07373 0.00001 0.00000 -0.00001 -0.00001 2.07371 R10 2.07344 -0.00001 0.00000 0.00001 0.00001 2.07345 R11 2.08238 0.00001 0.00000 -0.00008 -0.00008 2.08230 R12 2.07788 -0.00003 0.00000 -0.00001 -0.00001 2.07787 R13 2.89111 -0.00001 0.00000 0.00010 0.00010 2.89120 R14 2.72306 0.00000 0.00000 0.00051 0.00051 2.72356 R15 2.07487 -0.00001 0.00000 -0.00001 -0.00001 2.07486 R16 2.37447 -0.00004 0.00000 -0.00388 -0.00388 2.37058 R17 2.05536 -0.00000 0.00000 -0.00006 -0.00006 2.05531 R18 2.85351 -0.00116 0.00000 -0.00150 -0.00150 2.85201 R19 4.49619 0.00014 0.00000 -0.00161 -0.00161 4.49458 R20 2.07924 -0.00000 0.00000 0.00009 0.00009 2.07933 R21 2.06358 -0.00001 0.00000 0.00009 0.00009 2.06367 R22 2.06526 -0.00006 0.00000 0.00006 0.00006 2.06532 R23 6.02064 0.00007 0.00000 -0.00162 -0.00162 6.01902 R24 2.76322 -0.00017 0.00000 0.00379 0.00379 2.76702 R25 2.61798 0.00013 0.00000 -0.00034 -0.00034 2.61764 R26 2.93217 0.00005 0.00000 0.00058 0.00058 2.93275 R27 2.93168 0.00002 0.00000 0.00017 0.00017 2.93185 R28 2.93471 -0.00004 0.00000 0.00005 0.00005 2.93476 R29 2.07766 -0.00001 0.00000 0.00009 0.00009 2.07775 R30 2.07357 -0.00005 0.00000 0.00006 0.00006 2.07363 R31 2.07372 -0.00014 0.00000 -0.00001 -0.00001 2.07371 R32 2.07345 -0.00001 0.00000 0.00009 0.00009 2.07355 R33 2.07793 -0.00000 0.00000 0.00001 0.00001 2.07795 R34 2.07412 -0.00009 0.00000 -0.00017 -0.00017 2.07395 R35 2.07410 -0.00005 0.00000 -0.00015 -0.00015 2.07395 R36 2.07430 -0.00004 0.00000 -0.00003 -0.00003 2.07427 R37 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 A1 1.98359 0.00004 0.00000 0.00011 0.00011 1.98370 A2 1.92831 -0.00001 0.00000 -0.00112 -0.00112 1.92719 A3 1.90391 -0.00004 0.00000 0.00011 0.00011 1.90402 A4 1.88528 -0.00003 0.00000 -0.00038 -0.00038 1.88489 A5 1.90408 -0.00001 0.00000 0.00040 0.00040 1.90448 A6 1.85411 0.00004 0.00000 0.00095 0.00095 1.85506 A7 1.97773 -0.00004 0.00000 -0.00006 -0.00006 1.97767 A8 1.90560 0.00001 0.00000 -0.00007 -0.00007 1.90553 A9 1.91051 -0.00000 0.00000 -0.00018 -0.00018 1.91033 A10 1.90723 0.00004 0.00000 0.00027 0.00027 1.90750 A11 1.90924 0.00000 0.00000 -0.00006 -0.00006 1.90918 A12 1.84911 -0.00000 0.00000 0.00011 0.00011 1.84922 A13 1.94775 -0.00000 0.00000 0.00002 0.00002 1.94777 A14 1.93986 -0.00001 0.00000 -0.00005 -0.00005 1.93981 A15 1.93827 0.00001 0.00000 0.00003 0.00003 1.93830 A16 1.87931 0.00000 0.00000 0.00001 0.00001 1.87932 A17 1.88018 0.00000 0.00000 -0.00004 -0.00004 1.88015 A18 1.87536 0.00000 0.00000 0.00002 0.00002 1.87538 A19 1.91943 0.00003 0.00000 0.00064 0.00064 1.92007 A20 1.89697 0.00002 0.00000 -0.00019 -0.00019 1.89678 A21 1.95696 -0.00001 0.00000 -0.00050 -0.00050 1.95646 A22 1.85698 -0.00002 0.00000 0.00013 0.00013 1.85711 A23 1.91204 -0.00010 0.00000 -0.00042 -0.00042 1.91162 A24 1.91875 0.00007 0.00000 0.00037 0.00037 1.91913 A25 2.07182 -0.00006 0.00000 -0.00133 -0.00133 2.07049 A26 1.93531 -0.00003 0.00000 0.00055 0.00054 1.93586 A27 1.85875 0.00014 0.00000 -0.00077 -0.00077 1.85798 A28 1.93257 0.00003 0.00000 0.00004 0.00004 1.93261 A29 1.86786 0.00001 0.00000 0.00286 0.00286 1.87072 A30 1.76934 -0.00009 0.00000 -0.00126 -0.00126 1.76807 A31 1.99874 0.00001 0.00000 0.00056 0.00055 1.99930 A32 2.11107 0.00009 0.00000 -0.00043 -0.00043 2.11065 A33 1.92224 -0.00021 0.00000 -0.00159 -0.00159 1.92064 A34 1.98308 -0.00007 0.00000 0.00072 0.00072 1.98381 A35 1.60495 -0.00009 0.00000 -0.00208 -0.00208 1.60288 A36 1.74912 0.00022 0.00000 0.00231 0.00231 1.75143 A37 1.89173 -0.00001 0.00000 0.00008 0.00008 1.89182 A38 1.94655 -0.00001 0.00000 0.00050 0.00050 1.94705 A39 1.95328 0.00017 0.00000 0.00070 0.00070 1.95398 A40 1.88943 -0.00001 0.00000 -0.00023 -0.00023 1.88920 A41 1.88307 -0.00008 0.00000 -0.00089 -0.00088 1.88218 A42 1.89769 -0.00008 0.00000 -0.00025 -0.00025 1.89744 A43 1.26007 -0.00009 0.00000 0.00205 0.00205 1.26212 A44 2.08523 -0.00030 0.00000 0.00049 0.00049 2.08572 A45 1.96038 0.00007 0.00000 -0.00049 -0.00049 1.95989 A46 1.89182 -0.00008 0.00000 0.00011 0.00011 1.89193 A47 1.93833 0.00007 0.00000 0.00139 0.00139 1.93972 A48 1.88505 0.00012 0.00000 0.00093 0.00093 1.88598 A49 1.89609 -0.00021 0.00000 -0.00129 -0.00129 1.89480 A50 1.89023 0.00003 0.00000 -0.00066 -0.00066 1.88956 A51 1.96952 -0.00002 0.00000 0.00006 0.00005 1.96957 A52 1.92725 0.00005 0.00000 -0.00099 -0.00099 1.92626 A53 1.91639 0.00004 0.00000 0.00126 0.00126 1.91766 A54 1.88228 -0.00003 0.00000 -0.00002 -0.00002 1.88225 A55 1.88762 -0.00003 0.00000 -0.00053 -0.00053 1.88710 A56 1.87799 -0.00002 0.00000 0.00022 0.00022 1.87821 A57 1.91605 -0.00002 0.00000 0.00021 0.00021 1.91626 A58 1.97063 0.00000 0.00000 0.00033 0.00033 1.97096 A59 1.91751 0.00006 0.00000 -0.00045 -0.00045 1.91706 A60 1.88894 0.00000 0.00000 -0.00011 -0.00011 1.88883 A61 1.87958 -0.00003 0.00000 -0.00033 -0.00033 1.87924 A62 1.88865 -0.00002 0.00000 0.00032 0.00032 1.88897 A63 1.91511 0.00008 0.00000 -0.00037 -0.00037 1.91474 A64 1.92309 -0.00004 0.00000 0.00079 0.00079 1.92387 A65 1.97505 -0.00002 0.00000 -0.00040 -0.00040 1.97464 A66 1.87781 -0.00002 0.00000 0.00026 0.00026 1.87807 A67 1.88727 0.00000 0.00000 0.00022 0.00022 1.88750 A68 1.88258 0.00000 0.00000 -0.00047 -0.00047 1.88211 A69 0.74882 -0.00020 0.00000 0.00017 0.00017 0.74899 A70 2.90680 0.00028 0.00000 -0.00205 -0.00205 2.90475 A71 2.93422 -0.00017 0.00000 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2.85536 D55 -3.03481 -0.00001 0.00000 -0.00578 -0.00578 -3.04059 D56 -0.95648 -0.00003 0.00000 -0.00570 -0.00570 -0.96218 D57 1.17384 -0.00001 0.00000 -0.00516 -0.00516 1.16868 D58 1.79735 0.00009 0.00000 0.00119 0.00119 1.79854 D59 -2.44289 0.00002 0.00000 0.00054 0.00055 -2.44234 D60 -0.44573 -0.00005 0.00000 0.00111 0.00112 -0.44461 D61 -0.79219 -0.00000 0.00000 0.00337 0.00338 -0.78882 D62 -2.87185 -0.00005 0.00000 0.00342 0.00343 -2.86842 D63 1.36586 0.00004 0.00000 0.00431 0.00431 1.37016 D64 0.66328 -0.00023 0.00000 -0.00309 -0.00309 0.66018 D65 0.95371 0.00008 0.00000 0.00696 0.00696 0.96067 D66 3.03506 0.00022 0.00000 0.00788 0.00788 3.04294 D67 -1.17365 0.00025 0.00000 0.00796 0.00796 -1.16569 D68 3.09224 0.00001 0.00000 0.00754 0.00754 3.09978 D69 -1.08295 -0.00000 0.00000 0.00685 0.00685 -1.07610 D70 0.98510 0.00003 0.00000 0.00729 0.00729 0.99239 D71 1.00693 -0.00001 0.00000 0.00710 0.00710 1.01403 D72 3.11493 -0.00002 0.00000 0.00640 0.00640 3.12133 D73 -1.10021 0.00001 0.00000 0.00684 0.00684 -1.09337 D74 -1.03971 0.00000 0.00000 0.00807 0.00807 -1.03164 D75 1.06828 -0.00002 0.00000 0.00737 0.00737 1.07566 D76 3.13633 0.00002 0.00000 0.00782 0.00782 -3.13904 D77 1.00101 0.00002 0.00000 0.01103 0.01103 1.01204 D78 3.11034 0.00002 0.00000 0.01127 0.01127 3.12160 D79 -1.06286 0.00003 0.00000 0.01158 0.01158 -1.05128 D80 3.12915 0.00013 0.00000 0.01106 0.01106 3.14021 D81 -1.04470 0.00012 0.00000 0.01129 0.01129 -1.03341 D82 1.06528 0.00014 0.00000 0.01161 0.01161 1.07689 D83 -1.10361 -0.00003 0.00000 0.00968 0.00968 -1.09392 D84 1.00572 -0.00004 0.00000 0.00992 0.00992 1.01564 D85 3.11571 -0.00002 0.00000 0.01023 0.01023 3.12594 D86 -1.00188 0.00011 0.00000 0.01223 0.01223 -0.98966 D87 1.06262 0.00011 0.00000 0.01279 0.01279 1.07541 D88 -3.11138 0.00006 0.00000 0.01248 0.01248 -3.09890 D89 3.11688 0.00011 0.00000 0.01281 0.01281 3.12969 D90 -1.10180 0.00012 0.00000 0.01337 0.01337 -1.08843 D91 1.00739 0.00007 0.00000 0.01306 0.01306 1.02044 D92 1.07355 0.00007 0.00000 0.01277 0.01277 1.08632 D93 3.13805 0.00007 0.00000 0.01333 0.01333 -3.13180 D94 -1.03595 0.00002 0.00000 0.01302 0.01302 -1.02293 Item Value Threshold Converged? Maximum Force 0.001160 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.072798 0.001800 NO RMS Displacement 0.021481 0.001200 NO Predicted change in Energy=-1.453689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220134 -0.112024 -0.239655 2 6 0 0.632040 -0.100663 1.237159 3 6 0 2.149168 -0.166685 1.444209 4 1 0 2.412533 -0.147993 2.508630 5 1 0 2.567848 -1.085021 1.013431 6 1 0 2.650243 0.681546 0.961172 7 1 0 0.239341 0.808971 1.714831 8 1 0 0.155453 -0.944944 1.756944 9 6 0 -1.297955 -0.050980 -0.456038 10 1 0 -1.776110 -0.947017 -0.028625 11 1 0 -1.698457 0.809468 0.099176 12 6 0 -1.663946 0.066866 -1.936895 13 6 0 -3.057433 0.091297 -2.304033 14 1 0 -3.244731 0.011927 -3.372463 15 6 0 -4.034078 0.987798 -1.582791 16 1 0 -3.753909 2.033944 -1.777253 17 1 0 -5.055645 0.835853 -1.937596 18 1 0 -4.011359 0.830520 -0.501486 19 1 0 -1.117127 -0.673203 -2.535912 20 1 0 0.672609 0.735738 -0.769944 21 1 0 0.616261 -1.022022 -0.717146 22 1 0 -1.154401 1.138194 -2.344679 23 8 0 -0.175101 2.140908 -2.768402 24 6 0 -0.527081 3.480639 -2.768849 25 6 0 -1.049067 3.952674 -1.385649 26 1 0 -1.291616 5.024868 -1.364074 27 1 0 -1.954346 3.397491 -1.109330 28 1 0 -0.292229 3.758352 -0.615169 29 6 0 0.731501 4.317511 -3.119092 30 1 0 1.125923 4.005101 -4.094202 31 1 0 0.529972 5.397722 -3.159766 32 1 0 1.515248 4.142406 -2.371059 33 6 0 -1.617943 3.772727 -3.834932 34 1 0 -1.262726 3.456703 -4.824089 35 1 0 -2.529079 3.202781 -3.611685 36 1 0 -1.891619 4.836175 -3.893004 37 35 0 -4.045515 -2.033225 -1.895343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533224 0.000000 3 C 2.561163 1.532615 0.000000 4 H 3.515818 2.188387 1.096678 0.000000 5 H 2.833497 2.183201 1.097362 1.771374 0.000000 6 H 2.824388 2.182010 1.097222 1.771798 1.769260 7 H 2.160698 1.099916 2.161616 2.503730 3.082387 8 H 2.164335 1.100055 2.162959 2.508899 2.528257 9 C 1.534647 2.567930 3.937891 4.750410 4.262981 10 H 2.174106 2.849159 4.264501 4.961939 4.469328 11 H 2.155214 2.748556 4.191206 4.860292 4.756712 12 C 2.542122 3.920999 5.101593 6.035441 5.285768 13 C 3.878846 5.117529 6.420636 7.289686 6.635743 14 H 4.672809 6.024171 7.233697 8.161952 7.363792 15 C 4.594774 5.559633 6.980551 7.719362 7.390695 16 H 4.770996 5.734088 7.075797 7.820144 7.581587 17 H 5.622750 6.580721 8.021909 8.747032 8.397378 18 H 4.343096 5.044912 6.536990 7.161332 7.017851 19 H 2.715877 4.198030 5.173646 6.179139 5.132882 20 H 1.097561 2.174782 2.810172 3.815412 3.176086 21 H 1.101368 2.160662 2.784396 3.794226 2.609129 22 H 2.807760 4.189952 5.193452 6.158888 5.484042 23 O 3.409762 4.660540 5.336038 6.307296 5.677381 24 C 4.456723 5.497035 6.181840 7.046992 6.688011 25 C 4.409755 5.112219 5.933458 6.630502 6.649513 26 H 5.471505 6.061182 6.832106 7.448292 7.607808 27 H 4.219170 4.942923 6.005226 6.688029 6.711875 28 H 3.922159 4.379199 5.060373 5.686246 5.855821 29 C 5.307865 6.205407 6.552977 7.378201 7.045373 30 H 5.712154 6.747194 7.008910 7.905754 7.353666 31 H 6.243425 7.040995 7.401420 8.150442 7.974615 32 H 4.931570 5.639409 5.790198 6.559269 6.315753 33 C 5.603199 6.766955 7.588111 8.476884 8.038979 34 H 5.995976 7.278992 8.003844 8.959360 8.329298 35 H 5.469615 6.664586 7.668205 8.550174 8.108983 36 H 6.503163 7.553793 8.357177 9.184148 8.889348 37 Br 4.962669 5.952048 7.280843 8.040862 7.286743 6 7 8 9 10 6 H 0.000000 7 H 2.529168 0.000000 8 H 3.082645 1.756425 0.000000 9 C 4.258327 2.795616 2.794433 0.000000 10 H 4.819182 3.191422 2.630437 1.101906 0.000000 11 H 4.435155 2.522975 3.043540 1.099562 1.762839 12 C 5.233436 4.184295 4.240096 1.529959 2.163800 13 C 6.602085 5.247385 5.280906 2.555601 2.810226 14 H 7.347074 6.217282 6.227975 3.507054 3.775933 15 C 7.158610 5.400778 5.695743 3.136081 3.355199 16 H 7.095147 5.444378 6.053712 3.481986 3.981898 17 H 8.234524 6.432559 6.631471 4.135423 4.192630 18 H 6.821914 4.793848 5.061136 2.853362 2.894749 19 H 5.315828 4.701666 4.485746 2.178471 2.606860 20 H 2.628828 2.523329 3.078524 2.144897 3.062261 21 H 3.139423 3.067428 2.517818 2.162249 2.490608 22 H 5.060879 4.304709 4.783146 2.236449 3.177850 23 O 4.901227 4.695231 5.487304 3.378194 4.427740 24 C 5.642993 5.275282 6.366667 4.291349 5.354721 25 C 5.467426 4.599547 5.942509 4.117689 5.135862 26 H 6.309475 5.440337 6.890095 5.156433 6.138531 27 H 5.732851 4.414588 5.614581 3.570657 4.480451 28 H 4.539794 3.796092 5.286618 3.943072 4.968544 29 C 5.792268 5.993237 7.197291 5.504022 6.599572 30 H 6.239101 6.689255 7.725326 5.963490 7.033789 31 H 6.612110 6.700955 8.033911 6.351363 7.441624 32 H 4.936551 5.425332 6.691083 5.400547 6.497866 33 C 7.125688 6.559971 7.527977 5.112734 6.065391 34 H 7.515456 7.212778 8.043365 5.602227 6.530910 35 H 7.354796 6.462681 7.296061 4.696885 5.534086 36 H 7.839163 7.225453 8.338690 6.004120 6.956441 37 Br 7.769352 6.282629 5.672009 3.681030 3.132839 11 12 13 14 15 11 H 0.000000 12 C 2.167541 0.000000 13 C 2.852718 1.441247 0.000000 14 H 3.883209 2.136060 1.087622 0.000000 15 C 2.883737 2.567300 1.509218 2.185937 0.000000 16 H 3.040593 2.874513 2.129895 2.625359 1.100333 17 H 3.926811 3.477781 2.163675 2.452979 1.092049 18 H 2.389718 2.855506 2.169240 3.082259 1.092920 19 H 3.078953 1.097969 2.098337 2.386612 3.489408 20 H 2.526413 2.696044 4.084354 4.758420 4.783007 21 H 3.062460 2.805853 4.153760 4.798648 5.139492 22 H 2.525170 1.254459 2.172367 2.587334 2.982555 23 O 3.509466 2.685091 3.567125 3.784187 4.198457 24 C 4.090580 3.693028 4.255159 4.447688 4.463185 25 C 3.536404 3.972588 4.448280 4.929285 4.211846 26 H 4.480649 5.004852 5.323698 5.742635 4.885373 27 H 2.867722 3.444163 3.684431 4.271873 3.218085 28 H 3.344202 4.153990 4.893456 5.509594 4.755386 29 C 5.344934 5.020333 5.734216 5.866232 6.013149 30 H 5.981105 5.286496 6.001919 5.963972 6.483588 31 H 6.052989 5.892938 6.462190 6.580304 6.539483 32 H 5.247709 5.187081 6.109452 6.381306 6.431792 33 C 4.925911 4.163901 4.238952 4.123582 4.320380 34 H 5.606805 4.470779 4.571391 4.231080 4.927667 35 H 4.493147 3.658871 3.416203 3.278861 3.359700 36 H 5.673551 5.159894 5.137881 5.037385 4.973653 37 Br 4.191383 3.175527 2.378429 2.646844 3.037170 16 17 18 19 20 16 H 0.000000 17 H 1.776415 0.000000 18 H 1.772595 1.775662 0.000000 19 H 3.854455 4.259948 3.844041 0.000000 20 H 4.721659 5.846907 4.692612 2.882172 0.000000 21 H 5.437016 6.091939 4.989318 2.536576 1.759456 22 H 2.807451 3.934060 3.413830 1.821845 2.445347 23 O 3.715061 5.119874 4.644664 2.976691 2.585913 24 C 3.672683 5.309780 4.929935 4.202002 3.601300 25 C 3.339318 5.106063 4.393719 4.767230 3.700261 26 H 3.896053 5.660803 5.072831 5.819937 4.754766 27 H 2.354529 4.106832 3.345163 4.393930 3.755130 28 H 4.038223 5.742817 4.734665 4.899836 3.176643 29 C 5.209041 6.856306 6.442491 5.353948 4.283814 30 H 5.750345 7.273710 7.026894 5.417202 4.684540 31 H 5.619429 7.314606 6.967746 6.321255 5.240772 32 H 5.706333 7.368706 6.708747 5.490599 3.857330 33 C 3.437988 4.903357 5.049444 4.658816 4.885087 34 H 4.184906 5.439387 5.756450 4.723672 5.252168 35 H 2.496303 3.845576 4.183075 4.263115 4.940910 36 H 3.974547 5.462349 5.660474 5.726673 5.756939 37 Br 4.079319 3.041999 3.185128 3.291723 5.585192 21 22 23 24 25 21 H 0.000000 22 H 3.232745 0.000000 23 O 3.852017 1.464242 0.000000 24 C 5.078452 2.461808 1.385197 0.000000 25 C 5.288461 2.975253 2.440967 1.551944 0.000000 26 H 6.373648 4.010817 3.396464 2.223185 1.099498 27 H 5.127760 2.696372 2.738107 2.190434 1.097320 28 H 4.867004 3.255729 2.695599 2.184174 1.097362 29 C 5.856043 3.776825 2.383802 1.551469 2.511644 30 H 6.077519 4.059540 2.631658 2.182669 3.474132 31 H 6.869276 4.652425 3.355165 2.223822 2.780112 32 H 5.496811 4.019082 2.649747 2.183411 2.753678 33 C 6.140186 3.062106 2.425307 1.553006 2.520911 34 H 6.360547 3.396277 2.672096 2.183061 3.480591 35 H 6.010032 2.785241 2.716599 2.189879 2.776331 36 H 7.119973 4.076257 3.387570 2.227816 2.788781 37 Br 4.913535 4.314897 5.758968 6.598870 6.713380 26 27 28 29 30 26 H 0.000000 27 H 1.775517 0.000000 28 H 1.778678 1.771172 0.000000 29 C 2.770098 3.478412 2.762302 0.000000 30 H 3.786558 4.332056 3.765064 1.097273 0.000000 31 H 2.584901 3.791708 3.136642 1.099602 1.779810 32 H 3.109863 3.766290 2.549043 1.097486 1.771905 33 C 2.789173 2.771800 3.482039 2.515771 2.765867 34 H 3.798905 3.779057 4.329880 2.761331 2.557171 35 H 3.146915 2.574880 3.780379 3.480899 3.773007 36 H 2.605973 3.134100 3.803150 2.783650 3.136355 37 Br 7.594925 5.872263 7.019142 8.040478 8.248644 31 32 33 34 35 31 H 0.000000 32 H 1.780069 0.000000 33 C 2.776688 3.477999 0.000000 34 H 3.122706 3.768911 1.097489 0.000000 35 H 3.792069 4.333432 1.097655 1.771454 0.000000 36 H 2.591732 3.795310 1.099633 1.779148 1.775802 37 Br 8.817756 8.323870 6.585149 6.816214 5.714995 36 37 36 H 0.000000 37 Br 7.471183 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551337 2.321883 -0.324147 2 6 0 -0.760421 3.568201 0.544042 3 6 0 -1.660552 4.620663 -0.112461 4 1 0 -1.798174 5.494863 0.535256 5 1 0 -1.232668 4.972003 -1.059919 6 1 0 -2.653275 4.208402 -0.332549 7 1 0 -1.196095 3.267912 1.508319 8 1 0 0.215256 4.018138 0.780119 9 6 0 0.352872 1.264654 0.323784 10 1 0 1.365803 1.673109 0.469832 11 1 0 -0.036659 1.034561 1.325961 12 6 0 0.432813 -0.014486 -0.511790 13 6 0 1.280374 -1.086535 -0.054029 14 1 0 1.416647 -1.892638 -0.771351 15 6 0 1.234164 -1.553486 1.380391 16 1 0 0.239867 -1.983277 1.573746 17 1 0 1.983392 -2.323519 1.576040 18 1 0 1.385554 -0.730289 2.083171 19 1 0 0.634899 0.217759 -1.565716 20 1 0 -1.514883 1.849208 -0.553923 21 1 0 -0.117542 2.624448 -1.290215 22 1 0 -0.734752 -0.468218 -0.579506 23 8 0 -2.147037 -0.629773 -0.930729 24 6 0 -2.960633 -1.422868 -0.138372 25 6 0 -2.939123 -0.985651 1.350557 26 1 0 -3.614113 -1.582595 1.980591 27 1 0 -1.925817 -1.078593 1.761268 28 1 0 -3.236121 0.067419 1.434450 29 6 0 -4.418306 -1.298963 -0.654987 30 1 0 -4.465940 -1.600761 -1.708864 31 1 0 -5.127982 -1.918246 -0.087561 32 1 0 -4.748104 -0.254075 -0.592411 33 6 0 -2.540029 -2.915521 -0.221486 34 1 0 -2.560643 -3.248139 -1.267154 35 1 0 -1.513765 -3.041749 0.146883 36 1 0 -3.191815 -3.581288 0.362571 37 35 0 3.565266 -0.447817 -0.222063 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5054997 0.2628726 0.1874344 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.1943786116 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.000420 0.000505 0.002040 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= 21274707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 1884 921. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2662 2436. Error on total polarization charges = 0.01026 SCF Done: E(RB3LYP) = -3080.64344913 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0068 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 0.000018366 -0.000069050 -0.000032634 2 6 -0.000006130 -0.000003664 -0.000008515 3 6 -0.000000211 -0.000042237 -0.000010587 4 1 0.000002568 -0.000027949 -0.000010971 5 1 0.000001986 -0.000011430 -0.000022456 6 1 0.000002458 -0.000010776 -0.000003998 7 1 0.000033693 0.000005031 -0.000018908 8 1 -0.000024615 0.000004144 -0.000003224 9 6 0.000087172 -0.000134028 0.000005662 10 1 -0.000016856 0.000011557 -0.000026202 11 1 0.000034722 -0.000000691 0.000006514 12 6 -0.000106900 0.000046661 -0.000027533 13 6 -0.000568714 0.000662970 0.000519623 14 1 -0.000039571 -0.000060135 0.000015520 15 6 0.000727115 -0.000574552 -0.000394354 16 1 0.000004390 0.000044727 -0.000009646 17 1 0.000004814 0.000010242 0.000013800 18 1 -0.000101799 0.000132529 0.000014119 19 1 -0.000001142 0.000074729 -0.000092484 20 1 -0.000016090 0.000022471 0.000004891 21 1 0.000020029 -0.000003501 0.000004771 22 1 -0.000006912 0.000085746 -0.000123552 23 8 0.000253921 0.000025850 0.000364387 24 6 -0.000164702 -0.000020797 -0.000149940 25 6 -0.000031202 -0.000006120 0.000007153 26 1 0.000000303 0.000001983 0.000020155 27 1 0.000001791 0.000004546 0.000010471 28 1 -0.000041628 -0.000026491 -0.000009262 29 6 -0.000021750 0.000033465 0.000018448 30 1 -0.000005183 0.000029312 0.000003823 31 1 0.000005785 0.000007960 0.000044510 32 1 0.000013627 0.000008069 -0.000044469 33 6 0.000009644 -0.000042846 -0.000019771 34 1 -0.000048681 -0.000062818 0.000020930 35 1 -0.000021880 0.000048187 0.000052645 36 1 0.000033256 0.000016875 -0.000015028 37 35 -0.000031673 -0.000179970 -0.000103890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727115 RMS 0.000149934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000814324 RMS 0.000084631 Search for a saddle point. Step number 50 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 17 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 46 47 48 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 --- -0.03147 0.00115 0.00188 0.00237 0.00286 Eigenvalues --- 0.00339 0.00410 0.00641 0.00708 0.00837 Eigenvalues --- 0.01422 0.01852 0.02081 0.02768 0.03131 Eigenvalues --- 0.03355 0.03474 0.03740 0.03931 0.03988 Eigenvalues --- 0.04036 0.04100 0.04185 0.04474 0.04534 Eigenvalues --- 0.04578 0.04616 0.04631 0.04717 0.04724 Eigenvalues --- 0.04836 0.04842 0.04876 0.05349 0.06055 Eigenvalues --- 0.06374 0.06607 0.06697 0.06949 0.07175 Eigenvalues --- 0.07466 0.07590 0.07787 0.08643 0.09796 Eigenvalues --- 0.10027 0.11213 0.11517 0.11764 0.11974 Eigenvalues --- 0.12258 0.12385 0.12494 0.12573 0.12892 Eigenvalues --- 0.13336 0.13584 0.13661 0.14197 0.14438 Eigenvalues --- 0.14596 0.15715 0.16126 0.16360 0.17401 Eigenvalues --- 0.17732 0.18161 0.18482 0.20280 0.21999 Eigenvalues --- 0.22865 0.24320 0.24482 0.25723 0.27874 Eigenvalues --- 0.28469 0.29564 0.31389 0.31948 0.32298 Eigenvalues --- 0.32460 0.32645 0.32709 0.32747 0.32935 Eigenvalues --- 0.33031 0.33112 0.33153 0.33272 0.33330 Eigenvalues --- 0.33422 0.33460 0.33524 0.33626 0.33773 Eigenvalues --- 0.33848 0.33936 0.34056 0.34209 0.34292 Eigenvalues --- 0.34481 0.38651 0.44699 0.74029 1.62792 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.70321 -0.40181 -0.40040 0.12437 0.11181 D61 R14 A44 D47 D44 1 0.10261 0.10256 0.09115 -0.08778 0.08605 RFO step: Lambda0=1.207855037D-07 Lambda=-6.60558281D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00762378 RMS(Int)= 0.00001010 Iteration 2 RMS(Cart)= 0.00002343 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 2.89737 -0.00001 0.00000 -0.00001 -0.00001 2.89736 R2 2.90006 0.00001 0.00000 -0.00003 -0.00003 2.90003 R3 2.07409 0.00001 0.00000 0.00025 0.00025 2.07434 R4 2.08128 -0.00000 0.00000 -0.00005 -0.00005 2.08123 R5 2.89622 -0.00000 0.00000 -0.00006 -0.00006 2.89616 R6 2.07854 -0.00000 0.00000 -0.00003 -0.00003 2.07851 R7 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 R8 2.07242 -0.00000 0.00000 -0.00001 -0.00001 2.07241 R9 2.07371 0.00000 0.00000 0.00002 0.00002 2.07373 R10 2.07345 -0.00000 0.00000 -0.00002 -0.00002 2.07343 R11 2.08230 -0.00001 0.00000 -0.00011 -0.00011 2.08219 R12 2.07787 -0.00000 0.00000 -0.00001 -0.00001 2.07786 R13 2.89120 0.00004 0.00000 -0.00000 -0.00000 2.89120 R14 2.72356 -0.00001 0.00000 0.00040 0.00040 2.72396 R15 2.07486 -0.00000 0.00000 0.00003 0.00003 2.07489 R16 2.37058 0.00000 0.00000 -0.00176 -0.00176 2.36883 R17 2.05531 -0.00001 0.00000 -0.00004 -0.00004 2.05526 R18 2.85201 -0.00081 0.00000 -0.00029 -0.00029 2.85172 R19 4.49458 0.00011 0.00000 0.00013 0.00013 4.49471 R20 2.07933 0.00005 0.00000 -0.00008 -0.00008 2.07924 R21 2.06367 -0.00001 0.00000 -0.00003 -0.00003 2.06364 R22 2.06532 -0.00004 0.00000 0.00012 0.00012 2.06543 R23 6.01902 0.00004 0.00000 -0.00007 -0.00007 6.01895 R24 2.76702 -0.00009 0.00000 0.00327 0.00327 2.77028 R25 2.61764 -0.00003 0.00000 -0.00006 -0.00006 2.61758 R26 2.93275 -0.00000 0.00000 0.00011 0.00011 2.93286 R27 2.93185 0.00003 0.00000 0.00003 0.00003 2.93188 R28 2.93476 -0.00000 0.00000 0.00018 0.00018 2.93494 R29 2.07775 0.00000 0.00000 -0.00004 -0.00004 2.07771 R30 2.07363 -0.00000 0.00000 -0.00008 -0.00008 2.07356 R31 2.07371 -0.00004 0.00000 -0.00017 -0.00017 2.07354 R32 2.07355 -0.00000 0.00000 0.00005 0.00005 2.07360 R33 2.07795 -0.00000 0.00000 -0.00002 -0.00002 2.07793 R34 2.07395 -0.00003 0.00000 -0.00016 -0.00016 2.07378 R35 2.07395 -0.00000 0.00000 -0.00009 -0.00009 2.07386 R36 2.07427 0.00000 0.00000 0.00002 0.00002 2.07429 R37 2.07801 -0.00000 0.00000 0.00005 0.00005 2.07806 A1 1.98370 -0.00002 0.00000 -0.00021 -0.00021 1.98349 A2 1.92719 -0.00000 0.00000 0.00004 0.00004 1.92723 A3 1.90402 -0.00000 0.00000 -0.00025 -0.00025 1.90377 A4 1.88489 0.00003 0.00000 0.00061 0.00061 1.88551 A5 1.90448 -0.00000 0.00000 -0.00031 -0.00031 1.90417 A6 1.85506 0.00000 0.00000 0.00014 0.00014 1.85521 A7 1.97767 -0.00000 0.00000 0.00007 0.00007 1.97775 A8 1.90553 0.00000 0.00000 0.00014 0.00014 1.90567 A9 1.91033 -0.00000 0.00000 -0.00033 -0.00033 1.91000 A10 1.90750 0.00001 0.00000 0.00021 0.00021 1.90771 A11 1.90918 -0.00001 0.00000 -0.00015 -0.00015 1.90903 A12 1.84922 0.00000 0.00000 0.00005 0.00005 1.84927 A13 1.94777 -0.00000 0.00000 -0.00003 -0.00003 1.94774 A14 1.93981 -0.00001 0.00000 -0.00015 -0.00015 1.93966 A15 1.93830 0.00000 0.00000 0.00012 0.00012 1.93842 A16 1.87932 0.00000 0.00000 -0.00004 -0.00004 1.87928 A17 1.88015 0.00000 0.00000 0.00008 0.00008 1.88023 A18 1.87538 0.00000 0.00000 0.00002 0.00002 1.87540 A19 1.92007 -0.00004 0.00000 -0.00033 -0.00033 1.91974 A20 1.89678 0.00000 0.00000 0.00027 0.00027 1.89705 A21 1.95646 0.00005 0.00000 -0.00029 -0.00029 1.95617 A22 1.85711 0.00001 0.00000 0.00022 0.00022 1.85733 A23 1.91162 -0.00002 0.00000 0.00001 0.00001 1.91163 A24 1.91913 -0.00000 0.00000 0.00015 0.00015 1.91928 A25 2.07049 0.00006 0.00000 -0.00025 -0.00025 2.07024 A26 1.93586 -0.00008 0.00000 -0.00011 -0.00011 1.93575 A27 1.85798 0.00015 0.00000 0.00058 0.00058 1.85856 A28 1.93261 0.00003 0.00000 -0.00050 -0.00050 1.93212 A29 1.87072 -0.00018 0.00000 0.00040 0.00040 1.87112 A30 1.76807 0.00000 0.00000 0.00000 0.00000 1.76808 A31 1.99930 0.00003 0.00000 0.00020 0.00020 1.99950 A32 2.11065 -0.00004 0.00000 0.00007 0.00007 2.11072 A33 1.92064 -0.00002 0.00000 0.00009 0.00009 1.92074 A34 1.98381 -0.00002 0.00000 0.00038 0.00038 1.98419 A35 1.60288 -0.00007 0.00000 -0.00131 -0.00131 1.60157 A36 1.75143 0.00012 0.00000 0.00010 0.00010 1.75152 A37 1.89182 -0.00005 0.00000 -0.00006 -0.00006 1.89176 A38 1.94705 -0.00001 0.00000 0.00003 0.00003 1.94707 A39 1.95398 0.00014 0.00000 -0.00024 -0.00024 1.95374 A40 1.88920 0.00001 0.00000 0.00007 0.00007 1.88927 A41 1.88218 -0.00003 0.00000 -0.00022 -0.00022 1.88196 A42 1.89744 -0.00006 0.00000 0.00042 0.00042 1.89786 A43 1.26212 -0.00009 0.00000 0.00009 0.00009 1.26221 A44 2.08572 -0.00039 0.00000 -0.00312 -0.00312 2.08261 A45 1.95989 0.00003 0.00000 0.00050 0.00050 1.96039 A46 1.89193 0.00001 0.00000 0.00064 0.00064 1.89257 A47 1.93972 -0.00006 0.00000 -0.00050 -0.00050 1.93922 A48 1.88598 0.00002 0.00000 0.00041 0.00041 1.88639 A49 1.89480 -0.00002 0.00000 -0.00076 -0.00076 1.89404 A50 1.88956 0.00002 0.00000 -0.00028 -0.00028 1.88929 A51 1.96957 0.00001 0.00000 0.00007 0.00007 1.96964 A52 1.92626 -0.00000 0.00000 0.00008 0.00008 1.92634 A53 1.91766 0.00000 0.00000 0.00023 0.00023 1.91789 A54 1.88225 -0.00000 0.00000 0.00006 0.00006 1.88232 A55 1.88710 0.00001 0.00000 0.00009 0.00009 1.88719 A56 1.87821 -0.00001 0.00000 -0.00058 -0.00058 1.87763 A57 1.91626 0.00000 0.00000 0.00047 0.00047 1.91674 A58 1.97096 -0.00001 0.00000 -0.00003 -0.00003 1.97093 A59 1.91706 0.00005 0.00000 0.00007 0.00007 1.91713 A60 1.88883 -0.00000 0.00000 -0.00018 -0.00018 1.88865 A61 1.87924 -0.00003 0.00000 -0.00032 -0.00032 1.87893 A62 1.88897 -0.00002 0.00000 -0.00004 -0.00004 1.88893 A63 1.91474 0.00002 0.00000 0.00005 0.00005 1.91478 A64 1.92387 -0.00002 0.00000 -0.00022 -0.00022 1.92365 A65 1.97464 0.00000 0.00000 0.00018 0.00018 1.97482 A66 1.87807 -0.00001 0.00000 0.00001 0.00001 1.87807 A67 1.88750 0.00001 0.00000 -0.00007 -0.00007 1.88743 A68 1.88211 0.00000 0.00000 0.00005 0.00005 1.88216 A69 0.74899 -0.00013 0.00000 -0.00010 -0.00010 0.74889 A70 2.90475 0.00026 0.00000 0.00251 0.00251 2.90726 A71 2.93166 0.00018 0.00000 0.00019 0.00019 2.93184 D1 3.13816 -0.00005 0.00000 -0.00047 -0.00047 3.13769 D2 -1.01472 -0.00004 0.00000 -0.00004 -0.00004 -1.01477 D3 1.00218 -0.00004 0.00000 -0.00009 -0.00009 1.00210 D4 -1.02384 -0.00003 0.00000 0.00021 0.00021 -1.02363 D5 1.10646 -0.00002 0.00000 0.00063 0.00063 1.10710 D6 3.12337 -0.00002 0.00000 0.00059 0.00059 3.12396 D7 1.00874 -0.00003 0.00000 0.00026 0.00026 1.00899 D8 3.13904 -0.00002 0.00000 0.00068 0.00068 3.13972 D9 -1.12724 -0.00002 0.00000 0.00064 0.00064 -1.12660 D10 -1.10268 -0.00000 0.00000 0.00074 0.00074 -1.10194 D11 0.92415 -0.00001 0.00000 0.00097 0.00097 0.92512 D12 3.04897 0.00002 0.00000 0.00116 0.00116 3.05012 D13 3.03592 -0.00001 0.00000 0.00038 0.00038 3.03630 D14 -1.22043 -0.00001 0.00000 0.00061 0.00061 -1.21982 D15 0.90438 0.00002 0.00000 0.00080 0.00080 0.90518 D16 1.02649 -0.00002 0.00000 0.00004 0.00004 1.02653 D17 3.05332 -0.00003 0.00000 0.00028 0.00028 3.05360 D18 -1.10505 -0.00000 0.00000 0.00046 0.00046 -1.10458 D19 3.13283 0.00001 0.00000 0.00161 0.00161 3.13443 D20 -1.05219 0.00001 0.00000 0.00144 0.00144 -1.05075 D21 1.03464 0.00001 0.00000 0.00144 0.00144 1.03608 D22 1.00362 0.00001 0.00000 0.00122 0.00122 1.00484 D23 3.10179 0.00000 0.00000 0.00105 0.00105 3.10284 D24 -1.09457 0.00000 0.00000 0.00106 0.00106 -1.09351 D25 -1.01375 0.00000 0.00000 0.00113 0.00113 -1.01262 D26 1.08442 -0.00000 0.00000 0.00096 0.00096 1.08538 D27 -3.11193 -0.00000 0.00000 0.00096 0.00096 -3.11097 D28 3.10709 -0.00003 0.00000 -0.00386 -0.00386 3.10323 D29 0.84131 -0.00006 0.00000 -0.00277 -0.00277 0.83854 D30 -1.06755 -0.00010 0.00000 -0.00303 -0.00303 -1.07058 D31 0.97075 -0.00000 0.00000 -0.00326 -0.00326 0.96749 D32 -1.29503 -0.00003 0.00000 -0.00217 -0.00217 -1.29720 D33 3.07929 -0.00007 0.00000 -0.00242 -0.00242 3.07687 D34 -1.06412 0.00000 0.00000 -0.00361 -0.00361 -1.06773 D35 2.95328 -0.00002 0.00000 -0.00252 -0.00252 2.95076 D36 1.04442 -0.00006 0.00000 -0.00277 -0.00277 1.04165 D37 -2.97490 0.00007 0.00000 0.00083 0.00083 -2.97407 D38 0.82969 0.00011 0.00000 -0.00032 -0.00032 0.82937 D39 -1.19845 -0.00002 0.00000 -0.00058 -0.00058 -1.19903 D40 -0.70764 0.00004 0.00000 -0.00008 -0.00008 -0.70772 D41 3.09695 0.00008 0.00000 -0.00123 -0.00123 3.09572 D42 1.06880 -0.00004 0.00000 -0.00149 -0.00149 1.06731 D43 1.20625 -0.00003 0.00000 -0.00010 -0.00010 1.20615 D44 -1.27235 0.00001 0.00000 -0.00125 -0.00125 -1.27360 D45 2.98269 -0.00012 0.00000 -0.00151 -0.00151 2.98118 D46 -1.56849 -0.00026 0.00000 -0.00277 -0.00277 -1.57126 D47 0.72899 -0.00024 0.00000 -0.00210 -0.00211 0.72689 D48 2.74845 -0.00025 0.00000 -0.00299 -0.00299 2.74547 D49 1.13007 -0.00002 0.00000 -0.00063 -0.00063 1.12944 D50 -3.07471 -0.00004 0.00000 -0.00057 -0.00057 -3.07528 D51 -0.94385 -0.00003 0.00000 -0.00018 -0.00018 -0.94403 D52 -1.35391 0.00001 0.00000 -0.00171 -0.00171 -1.35562 D53 0.72450 -0.00002 0.00000 -0.00165 -0.00165 0.72285 D54 2.85536 -0.00001 0.00000 -0.00126 -0.00126 2.85410 D55 -3.04059 0.00004 0.00000 -0.00039 -0.00039 -3.04098 D56 -0.96218 0.00001 0.00000 -0.00033 -0.00033 -0.96251 D57 1.16868 0.00002 0.00000 0.00006 0.00006 1.16874 D58 1.79854 -0.00001 0.00000 0.00005 0.00005 1.79859 D59 -2.44234 -0.00001 0.00000 -0.00026 -0.00026 -2.44260 D60 -0.44461 -0.00003 0.00000 -0.00014 -0.00014 -0.44476 D61 -0.78882 -0.00004 0.00000 -0.00002 -0.00002 -0.78884 D62 -2.86842 -0.00004 0.00000 0.00034 0.00034 -2.86809 D63 1.37016 0.00000 0.00000 0.00015 0.00015 1.37032 D64 0.66018 -0.00015 0.00000 0.00007 0.00007 0.66026 D65 0.96067 0.00002 0.00000 -0.00561 -0.00561 0.95506 D66 3.04294 0.00007 0.00000 -0.00438 -0.00438 3.03857 D67 -1.16569 0.00006 0.00000 -0.00462 -0.00462 -1.17031 D68 3.09978 0.00004 0.00000 -0.00331 -0.00331 3.09647 D69 -1.07610 0.00004 0.00000 -0.00312 -0.00312 -1.07923 D70 0.99239 0.00002 0.00000 -0.00364 -0.00364 0.98875 D71 1.01403 -0.00001 0.00000 -0.00467 -0.00467 1.00936 D72 3.12133 -0.00001 0.00000 -0.00448 -0.00448 3.11685 D73 -1.09337 -0.00003 0.00000 -0.00500 -0.00500 -1.09837 D74 -1.03164 -0.00003 0.00000 -0.00415 -0.00415 -1.03579 D75 1.07566 -0.00004 0.00000 -0.00397 -0.00397 1.07169 D76 -3.13904 -0.00005 0.00000 -0.00448 -0.00448 3.13966 D77 1.01204 -0.00002 0.00000 0.00824 0.00824 1.02028 D78 3.12160 -0.00003 0.00000 0.00832 0.00832 3.12993 D79 -1.05128 -0.00002 0.00000 0.00831 0.00831 -1.04297 D80 3.14021 0.00004 0.00000 0.00947 0.00947 -3.13350 D81 -1.03341 0.00003 0.00000 0.00955 0.00955 -1.02386 D82 1.07689 0.00004 0.00000 0.00953 0.00953 1.08643 D83 -1.09392 0.00003 0.00000 0.00864 0.00864 -1.08529 D84 1.01564 0.00003 0.00000 0.00872 0.00872 1.02436 D85 3.12594 0.00004 0.00000 0.00870 0.00870 3.13464 D86 -0.98966 0.00005 0.00000 0.00018 0.00018 -0.98948 D87 1.07541 0.00004 0.00000 0.00008 0.00008 1.07549 D88 -3.09890 0.00003 0.00000 0.00011 0.00011 -3.09879 D89 3.12969 0.00007 0.00000 0.00041 0.00041 3.13010 D90 -1.08843 0.00005 0.00000 0.00031 0.00031 -1.08811 D91 1.02044 0.00004 0.00000 0.00034 0.00034 1.02079 D92 1.08632 0.00004 0.00000 0.00049 0.00049 1.08680 D93 -3.13180 0.00003 0.00000 0.00039 0.00039 -3.13141 D94 -1.02293 0.00002 0.00000 0.00042 0.00042 -1.02251 Item Value Threshold Converged? Maximum Force 0.000814 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.028099 0.001800 NO RMS Displacement 0.007627 0.001200 NO Predicted change in Energy=-3.242370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222397 -0.114728 -0.236934 2 6 0 0.634312 -0.105652 1.239886 3 6 0 2.151086 -0.178423 1.447052 4 1 0 2.414310 -0.162862 2.511552 5 1 0 2.565818 -1.097816 1.014688 6 1 0 2.655923 0.668477 0.965620 7 1 0 0.245313 0.805281 1.718074 8 1 0 0.154152 -0.948319 1.758999 9 6 0 -1.295463 -0.047576 -0.452996 10 1 0 -1.776812 -0.941620 -0.025147 11 1 0 -1.692584 0.814718 0.101778 12 6 0 -1.660894 0.070749 -1.933952 13 6 0 -3.054540 0.095801 -2.301272 14 1 0 -3.242011 0.015933 -3.369610 15 6 0 -4.030967 0.992086 -1.579789 16 1 0 -3.750074 2.038193 -1.773162 17 1 0 -5.052433 0.841016 -1.935207 18 1 0 -4.008394 0.833925 -0.498547 19 1 0 -1.114935 -0.670190 -2.532708 20 1 0 0.678823 0.731169 -0.767092 21 1 0 0.614399 -1.026497 -0.714391 22 1 0 -1.150585 1.140549 -2.341933 23 8 0 -0.171493 2.144237 -2.769788 24 6 0 -0.528813 3.482518 -2.772439 25 6 0 -1.058934 3.953833 -1.392022 26 1 0 -1.302601 5.025776 -1.371530 27 1 0 -1.965089 3.397702 -1.120685 28 1 0 -0.306568 3.759868 -0.617217 29 6 0 0.727022 4.324978 -3.119204 30 1 0 1.121454 4.019893 -4.096659 31 1 0 0.522451 5.404844 -3.153015 32 1 0 1.512204 4.147543 -2.373357 33 6 0 -1.617189 3.768742 -3.842784 34 1 0 -1.257214 3.453063 -4.830275 35 1 0 -2.526569 3.195054 -3.621919 36 1 0 -1.895316 4.830931 -3.903210 37 35 0 -4.043386 -2.028792 -1.894415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533217 0.000000 3 C 2.561192 1.532585 0.000000 4 H 3.515818 2.188332 1.096672 0.000000 5 H 2.832780 2.183075 1.097371 1.771354 0.000000 6 H 2.825172 2.182065 1.097213 1.771837 1.769270 7 H 2.160787 1.099902 2.161735 2.504288 3.082414 8 H 2.164089 1.100054 2.162821 2.508304 2.528335 9 C 1.534631 2.567734 3.937766 4.750185 4.262229 10 H 2.173809 2.848275 4.263593 4.960525 4.468119 11 H 2.155400 2.748966 4.191645 4.860992 4.756593 12 C 2.541861 3.920757 5.101418 6.035260 5.284422 13 C 3.878676 5.117423 6.420566 7.289616 6.633908 14 H 4.672565 6.023963 7.233499 8.161741 7.361616 15 C 4.595585 5.560614 6.982094 7.721047 7.390302 16 H 4.772378 5.735623 7.078619 7.823238 7.582687 17 H 5.623292 6.581525 8.023068 8.748353 8.396350 18 H 4.343729 5.045758 6.538302 7.162779 7.017248 19 H 2.714328 4.196551 5.171772 6.177177 5.129798 20 H 1.097694 2.174905 2.810222 3.815851 3.175008 21 H 1.101342 2.160452 2.784326 3.793713 2.608225 22 H 2.809238 4.191456 5.195875 6.161467 5.485329 23 O 3.416638 4.667848 5.345172 6.316774 5.685599 24 C 4.464670 5.506957 6.195841 7.061964 6.700637 25 C 4.419189 5.125763 5.953160 6.651955 6.667101 26 H 5.480666 6.074758 6.852448 7.470992 7.626079 27 H 4.231226 4.960108 6.027009 6.711922 6.730425 28 H 3.928984 4.390482 5.080493 5.707906 5.874590 29 C 5.317247 6.216168 6.569572 7.395477 7.062360 30 H 5.727205 6.762851 7.029846 7.926877 7.375840 31 H 6.249739 7.048096 7.415250 8.164913 7.989348 32 H 4.939115 5.649415 5.806692 6.576908 6.332672 33 C 5.609596 6.775967 7.600156 8.490470 8.048352 34 H 6.001429 7.286232 8.013053 8.969806 8.336046 35 H 5.474449 6.672554 7.678234 8.561972 8.115372 36 H 6.510440 7.564411 8.372115 9.201088 8.901544 37 Br 4.960624 5.950057 7.277414 8.037169 7.280878 6 7 8 9 10 6 H 0.000000 7 H 2.529020 0.000000 8 H 3.082586 1.756445 0.000000 9 C 4.258950 2.795515 2.793859 0.000000 10 H 4.819043 3.190529 2.629039 1.101848 0.000000 11 H 4.435890 2.523479 3.043865 1.099559 1.762932 12 C 5.234473 4.184550 4.239196 1.529957 2.163762 13 C 6.603782 5.248575 5.279365 2.555588 2.808839 14 H 7.348855 6.218443 6.226263 3.507096 3.774805 15 C 7.162285 5.403459 5.694550 3.135847 3.352215 16 H 7.100271 5.447193 6.052966 3.481146 3.978518 17 H 8.237920 6.435359 6.630038 4.135380 4.189966 18 H 6.825268 4.796692 5.059615 2.852913 2.890783 19 H 5.315045 4.700686 4.484049 2.178404 2.607608 20 H 2.629667 2.523782 3.078489 2.145438 3.062491 21 H 3.140573 3.067332 2.517062 2.161987 2.490011 22 H 5.064806 4.306343 4.783655 2.236227 3.177277 23 O 4.911764 4.701854 5.493620 3.381549 4.430871 24 C 5.659899 5.285033 6.374378 4.292916 5.355195 25 C 5.491103 4.613799 5.952446 4.116915 5.133144 26 H 6.333896 5.454747 6.900156 5.155836 6.135751 27 H 5.758046 4.434532 5.627758 3.572695 4.479439 28 H 4.564913 3.806276 5.293930 3.937196 4.961468 29 C 5.811752 6.001631 7.206436 5.506209 6.601472 30 H 6.262050 6.701678 7.739996 5.971773 7.042285 31 H 6.629332 6.705244 8.039043 6.350102 7.439609 32 H 4.955882 5.432820 6.699887 5.400908 6.498562 33 C 7.140860 6.570704 7.534473 5.114533 6.065257 34 H 7.527214 7.221441 8.048767 5.605042 6.532417 35 H 7.367994 6.473783 7.301239 4.698121 5.532719 36 H 7.857819 7.237886 8.346297 6.005300 6.955269 37 Br 7.767613 6.282913 5.668703 3.681574 3.132645 11 12 13 14 15 11 H 0.000000 12 C 2.167646 0.000000 13 C 2.854193 1.441458 0.000000 14 H 3.884498 2.136364 1.087599 0.000000 15 C 2.885682 2.567399 1.509064 2.186043 0.000000 16 H 3.040651 2.874258 2.129684 2.626082 1.100288 17 H 3.929197 3.477909 2.163545 2.452734 1.092033 18 H 2.392433 2.855447 2.168982 3.082118 1.092981 19 H 3.078823 1.097986 2.098183 2.386551 3.489191 20 H 2.526952 2.696663 4.086000 4.760000 4.786509 21 H 3.062413 2.805038 4.151970 4.796744 5.138386 22 H 2.524213 1.253529 2.172141 2.587460 2.983204 23 O 3.511015 2.686315 3.567570 3.783853 4.199891 24 C 4.090556 3.691183 4.251017 4.442439 4.459793 25 C 3.533695 3.966659 4.437746 4.917697 4.200022 26 H 4.478363 4.999698 5.313978 5.731680 4.874219 27 H 2.870625 3.438394 3.671953 4.257295 3.204001 28 H 3.333452 4.144585 4.879834 5.496321 4.739020 29 C 5.343328 5.020501 5.731942 5.863770 6.009695 30 H 5.984884 5.292873 6.005068 5.966584 6.484574 31 H 6.047257 5.891152 6.458039 6.577115 6.533077 32 H 5.244491 5.184774 6.105486 6.376934 6.427551 33 C 4.928642 4.161814 4.234706 4.116736 4.319409 34 H 5.610308 4.471207 4.571372 4.229281 4.931103 35 H 4.497494 3.655120 3.410019 3.268382 3.359550 36 H 5.675474 5.156769 5.131419 5.028173 4.969510 37 Br 4.194831 3.175832 2.378496 2.645620 3.037243 16 17 18 19 20 16 H 0.000000 17 H 1.776409 0.000000 18 H 1.772465 1.775966 0.000000 19 H 3.854375 4.259653 3.843472 0.000000 20 H 4.726057 5.850115 4.696028 2.880760 0.000000 21 H 5.437090 6.090237 4.987783 2.534527 1.759636 22 H 2.808310 3.934408 3.414551 1.821111 2.448356 23 O 3.716281 5.120398 4.647285 2.977800 2.594338 24 C 3.668944 5.304868 4.928804 4.200714 3.612440 25 C 3.325234 5.092417 4.385366 4.762972 3.714284 26 H 3.882922 5.647228 5.065079 5.816148 4.768127 27 H 2.336700 4.090450 3.336931 4.389114 3.771697 28 H 4.019715 5.725385 4.720037 4.893668 3.188491 29 C 5.204383 6.851419 6.440455 5.356164 4.295372 30 H 5.749571 7.272827 7.029377 5.426257 4.700814 31 H 5.611845 7.306908 6.961901 6.322330 5.249792 32 H 5.700979 7.363393 6.706115 5.489792 3.866035 33 C 3.439089 4.900136 5.051231 4.655392 4.894732 34 H 4.190722 5.441314 5.761314 4.722316 5.259885 35 H 2.500639 3.842718 4.186429 4.256666 4.949273 36 H 3.971979 5.455258 5.659760 5.722728 5.767970 37 Br 4.079350 3.042308 3.185093 3.290751 5.584577 21 22 23 24 25 21 H 0.000000 22 H 3.234216 0.000000 23 O 3.859513 1.465970 0.000000 24 C 5.086621 2.461047 1.385164 0.000000 25 C 5.297445 2.970741 2.441399 1.552005 0.000000 26 H 6.382533 4.007465 3.396733 2.223272 1.099479 27 H 5.137351 2.692509 2.740018 2.190519 1.097279 28 H 4.875133 3.247744 2.694823 2.184331 1.097270 29 C 5.868058 3.777585 2.384335 1.551485 2.512080 30 H 6.096138 4.065938 2.636359 2.183051 3.474698 31 H 6.878771 4.652001 3.355589 2.223810 2.776204 32 H 5.507170 4.016646 2.646740 2.183409 2.758858 33 C 6.145010 3.062299 2.424948 1.553102 2.520346 34 H 6.364738 3.398667 2.671595 2.183145 3.480182 35 H 6.011730 2.784365 2.716013 2.189813 2.775273 36 H 7.125778 4.075676 3.387409 2.228047 2.788351 37 Br 4.908362 4.314313 5.759514 6.595278 6.704562 26 27 28 29 30 26 H 0.000000 27 H 1.775510 0.000000 28 H 1.778649 1.770688 0.000000 29 C 2.768547 3.478703 2.765429 0.000000 30 H 3.783407 4.332469 3.770064 1.097302 0.000000 31 H 2.578410 3.787722 3.134245 1.099592 1.779707 32 H 3.114174 3.771341 2.557783 1.097398 1.771653 33 C 2.790375 2.769210 3.481679 2.515610 2.761828 34 H 3.799789 3.776931 4.329863 2.761375 2.552949 35 H 3.148633 2.571478 3.778314 3.480705 3.770121 36 H 2.607427 3.130728 3.803821 2.783399 3.129874 37 Br 7.586319 5.862151 7.007399 8.039111 8.253002 31 32 33 34 35 31 H 0.000000 32 H 1.779968 0.000000 33 C 2.780408 3.477903 0.000000 34 H 3.128874 3.766753 1.097440 0.000000 35 H 3.794676 4.333340 1.097667 1.771428 0.000000 36 H 2.595721 3.797192 1.099660 1.779086 1.775866 37 Br 8.814187 8.321123 6.579816 6.814159 5.707326 36 37 36 H 0.000000 37 Br 7.463596 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542725 2.327862 -0.323687 2 6 0 -0.746224 3.575374 0.544101 3 6 0 -1.638322 4.633408 -0.114336 4 1 0 -1.770727 5.509038 0.532527 5 1 0 -1.206681 4.981066 -1.061459 6 1 0 -2.633548 4.227838 -0.335503 7 1 0 -1.185585 3.277797 1.507529 8 1 0 0.231769 4.019285 0.781993 9 6 0 0.354029 1.265558 0.326265 10 1 0 1.368636 1.668740 0.474877 11 1 0 -0.039243 1.036956 1.327318 12 6 0 0.429346 -0.013378 -0.510048 13 6 0 1.273795 -1.088434 -0.052924 14 1 0 1.408023 -1.894412 -0.770735 15 6 0 1.227020 -1.555500 1.381278 16 1 0 0.231262 -1.981468 1.575317 17 1 0 1.973461 -2.328411 1.576141 18 1 0 1.381767 -0.732773 2.083973 19 1 0 0.632801 0.218834 -1.563735 20 1 0 -1.508713 1.861137 -0.555996 21 1 0 -0.104580 2.628055 -1.288502 22 1 0 -0.738796 -0.462903 -0.578646 23 8 0 -2.152483 -0.623812 -0.931729 24 6 0 -2.963477 -1.419014 -0.138872 25 6 0 -2.934498 -0.988848 1.352046 26 1 0 -3.609971 -1.585502 1.981804 27 1 0 -1.920186 -1.088252 1.758630 28 1 0 -3.225840 0.065194 1.442138 29 6 0 -4.423492 -1.292555 -0.648256 30 1 0 -4.478227 -1.598560 -1.700604 31 1 0 -5.132113 -1.907064 -0.074377 32 1 0 -4.749593 -0.246436 -0.588456 33 6 0 -2.544212 -2.911682 -0.229892 34 1 0 -2.569426 -3.240018 -1.276761 35 1 0 -1.516438 -3.039854 0.133596 36 1 0 -3.193861 -3.579576 0.354168 37 35 0 3.560807 -0.457570 -0.222727 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5039568 0.2633150 0.1874569 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.1525522291 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000172 -0.000139 0.001377 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= 21210843. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2633. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2645 2497. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2633. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2653 2458. Error on total polarization charges = 0.01025 SCF Done: E(RB3LYP) = -3080.64345363 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0068 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 0.000024030 -0.000054353 -0.000016953 2 6 -0.000001705 -0.000015845 -0.000006117 3 6 0.000007064 -0.000051883 -0.000013882 4 1 0.000005518 -0.000015898 -0.000010499 5 1 0.000005076 -0.000006115 -0.000017150 6 1 0.000003330 -0.000007605 -0.000005563 7 1 0.000042312 0.000008794 -0.000016916 8 1 -0.000031505 0.000013047 0.000000422 9 6 0.000118595 -0.000073293 -0.000012973 10 1 -0.000030655 -0.000009071 -0.000009694 11 1 0.000035550 -0.000003126 0.000004761 12 6 -0.000144776 -0.000018006 -0.000047522 13 6 -0.000598307 0.000516811 0.000494537 14 1 -0.000006918 0.000020066 0.000003753 15 6 0.000739582 -0.000563224 -0.000349913 16 1 -0.000010662 0.000053233 -0.000025616 17 1 -0.000011160 0.000007725 0.000040405 18 1 -0.000137007 0.000134368 -0.000022926 19 1 0.000007076 0.000075604 -0.000079718 20 1 -0.000095361 0.000095494 0.000009627 21 1 0.000045164 0.000016660 -0.000021824 22 1 -0.000043528 0.000055040 -0.000236297 23 8 0.000263742 0.000038029 0.000492473 24 6 -0.000222079 -0.000038874 -0.000256300 25 6 0.000057562 -0.000081002 0.000061569 26 1 -0.000016948 -0.000005928 0.000008489 27 1 -0.000002870 0.000013283 0.000007785 28 1 0.000041850 -0.000030846 -0.000011062 29 6 -0.000017854 0.000037110 0.000017668 30 1 0.000005801 -0.000000515 0.000019553 31 1 -0.000009522 0.000008145 -0.000002180 32 1 0.000003482 0.000007042 0.000043914 33 6 -0.000013452 -0.000004959 0.000005584 34 1 -0.000044551 -0.000074902 -0.000001463 35 1 -0.000019834 0.000064452 0.000044649 36 1 0.000026717 0.000017119 -0.000011578 37 35 0.000026242 -0.000126576 -0.000079041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739582 RMS 0.000151286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000762019 RMS 0.000072843 Search for a saddle point. Step number 51 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 17 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 46 47 48 49 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 --- -0.03146 0.00069 0.00167 0.00249 0.00282 Eigenvalues --- 0.00340 0.00388 0.00610 0.00658 0.00822 Eigenvalues --- 0.01554 0.01842 0.02133 0.02787 0.03143 Eigenvalues --- 0.03357 0.03453 0.03743 0.03860 0.03986 Eigenvalues --- 0.04033 0.04100 0.04187 0.04478 0.04534 Eigenvalues --- 0.04583 0.04611 0.04635 0.04718 0.04725 Eigenvalues --- 0.04835 0.04845 0.04878 0.05355 0.06070 Eigenvalues --- 0.06371 0.06619 0.06685 0.06991 0.07182 Eigenvalues --- 0.07471 0.07593 0.07781 0.08662 0.09794 Eigenvalues --- 0.10031 0.11235 0.11526 0.11766 0.11974 Eigenvalues --- 0.12262 0.12385 0.12494 0.12601 0.12883 Eigenvalues --- 0.13344 0.13586 0.13660 0.14214 0.14442 Eigenvalues --- 0.14597 0.15715 0.16126 0.16353 0.17406 Eigenvalues --- 0.17699 0.18169 0.18499 0.20283 0.22004 Eigenvalues --- 0.22870 0.24318 0.24484 0.25719 0.27874 Eigenvalues --- 0.28468 0.29562 0.31391 0.31948 0.32299 Eigenvalues --- 0.32461 0.32637 0.32709 0.32746 0.32934 Eigenvalues --- 0.33031 0.33112 0.33152 0.33272 0.33330 Eigenvalues --- 0.33425 0.33457 0.33527 0.33624 0.33780 Eigenvalues --- 0.33850 0.33937 0.34056 0.34207 0.34293 Eigenvalues --- 0.34481 0.38643 0.44677 0.73480 1.62591 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 -0.70358 0.40154 0.40016 -0.12299 -0.10861 R14 D61 A44 D44 D47 1 -0.10248 -0.10065 -0.09247 -0.08706 0.08411 RFO step: Lambda0=2.683815200D-08 Lambda=-5.93118193D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00513267 RMS(Int)= 0.00001623 Iteration 2 RMS(Cart)= 0.00002308 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89736 0.00000 0.00000 -0.00001 -0.00001 2.89735 R2 2.90003 -0.00003 0.00000 -0.00007 -0.00007 2.89996 R3 2.07434 0.00003 0.00000 -0.00002 -0.00002 2.07432 R4 2.08123 0.00000 0.00000 0.00003 0.00003 2.08127 R5 2.89616 0.00001 0.00000 0.00002 0.00002 2.89618 R6 2.07851 -0.00000 0.00000 0.00000 0.00000 2.07852 R7 2.07880 0.00000 0.00000 0.00001 0.00001 2.07881 R8 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 R9 2.07373 -0.00000 0.00000 0.00000 0.00000 2.07373 R10 2.07343 -0.00000 0.00000 0.00000 0.00000 2.07343 R11 2.08219 0.00002 0.00000 0.00008 0.00008 2.08227 R12 2.07786 -0.00001 0.00000 0.00001 0.00001 2.07787 R13 2.89120 0.00002 0.00000 0.00020 0.00020 2.89140 R14 2.72396 -0.00002 0.00000 -0.00002 -0.00002 2.72394 R15 2.07489 -0.00001 0.00000 -0.00003 -0.00003 2.07486 R16 2.36883 -0.00007 0.00000 -0.00006 -0.00006 2.36876 R17 2.05526 -0.00001 0.00000 0.00000 0.00000 2.05527 R18 2.85172 -0.00076 0.00000 0.00000 0.00000 2.85172 R19 4.49471 0.00006 0.00000 -0.00075 -0.00074 4.49396 R20 2.07924 0.00005 0.00000 -0.00003 -0.00003 2.07921 R21 2.06364 -0.00000 0.00000 0.00008 0.00008 2.06373 R22 2.06543 -0.00006 0.00000 -0.00016 -0.00015 2.06528 R23 6.01895 0.00003 0.00000 -0.01240 -0.01240 6.00655 R24 2.77028 -0.00012 0.00000 0.00021 0.00021 2.77050 R25 2.61758 -0.00012 0.00000 -0.00019 -0.00019 2.61740 R26 2.93286 -0.00004 0.00000 0.00001 0.00001 2.93287 R27 2.93188 -0.00000 0.00000 0.00004 0.00004 2.93192 R28 2.93494 0.00002 0.00000 -0.00019 -0.00019 2.93475 R29 2.07771 -0.00000 0.00000 0.00002 0.00002 2.07773 R30 2.07356 -0.00001 0.00000 0.00005 0.00005 2.07360 R31 2.07354 0.00002 0.00000 -0.00010 -0.00010 2.07344 R32 2.07360 -0.00000 0.00000 0.00001 0.00001 2.07361 R33 2.07793 0.00000 0.00000 0.00000 0.00000 2.07793 R34 2.07378 0.00003 0.00000 0.00007 0.00007 2.07385 R35 2.07386 0.00002 0.00000 0.00006 0.00006 2.07392 R36 2.07429 -0.00001 0.00000 -0.00005 -0.00005 2.07424 R37 2.07806 -0.00000 0.00000 -0.00001 -0.00001 2.07805 A1 1.98349 0.00003 0.00000 0.00019 0.00019 1.98368 A2 1.92723 0.00001 0.00000 0.00001 0.00001 1.92725 A3 1.90377 -0.00002 0.00000 -0.00008 -0.00008 1.90369 A4 1.88551 -0.00006 0.00000 -0.00024 -0.00024 1.88527 A5 1.90417 0.00001 0.00000 0.00013 0.00013 1.90430 A6 1.85521 0.00003 0.00000 -0.00003 -0.00003 1.85518 A7 1.97775 -0.00001 0.00000 -0.00013 -0.00013 1.97762 A8 1.90567 0.00000 0.00000 0.00010 0.00010 1.90577 A9 1.91000 0.00000 0.00000 0.00002 0.00002 1.91003 A10 1.90771 0.00000 0.00000 0.00006 0.00006 1.90777 A11 1.90903 0.00000 0.00000 -0.00004 -0.00004 1.90900 A12 1.84927 -0.00000 0.00000 -0.00001 -0.00001 1.84926 A13 1.94774 0.00000 0.00000 0.00002 0.00002 1.94776 A14 1.93966 0.00000 0.00000 0.00001 0.00001 1.93967 A15 1.93842 0.00000 0.00000 -0.00003 -0.00003 1.93839 A16 1.87928 -0.00000 0.00000 0.00000 0.00000 1.87929 A17 1.88023 -0.00000 0.00000 -0.00000 -0.00000 1.88023 A18 1.87540 -0.00000 0.00000 -0.00001 -0.00001 1.87538 A19 1.91974 0.00007 0.00000 0.00029 0.00029 1.92003 A20 1.89705 -0.00004 0.00000 -0.00029 -0.00029 1.89676 A21 1.95617 -0.00005 0.00000 0.00023 0.00023 1.95640 A22 1.85733 -0.00001 0.00000 -0.00008 -0.00008 1.85725 A23 1.91163 -0.00001 0.00000 -0.00004 -0.00004 1.91159 A24 1.91928 0.00004 0.00000 -0.00012 -0.00012 1.91916 A25 2.07024 0.00007 0.00000 -0.00011 -0.00010 2.07013 A26 1.93575 -0.00001 0.00000 0.00025 0.00024 1.93599 A27 1.85856 -0.00009 0.00000 -0.00022 -0.00022 1.85834 A28 1.93212 -0.00001 0.00000 0.00021 0.00021 1.93232 A29 1.87112 0.00006 0.00000 0.00034 0.00034 1.87146 A30 1.76808 -0.00004 0.00000 -0.00057 -0.00057 1.76751 A31 1.99950 0.00001 0.00000 -0.00003 -0.00003 1.99947 A32 2.11072 0.00001 0.00000 0.00001 0.00000 2.11072 A33 1.92074 -0.00007 0.00000 0.00021 0.00022 1.92095 A34 1.98419 -0.00004 0.00000 -0.00011 -0.00010 1.98408 A35 1.60157 -0.00003 0.00000 0.00006 0.00006 1.60163 A36 1.75152 0.00013 0.00000 -0.00009 -0.00010 1.75142 A37 1.89176 -0.00004 0.00000 0.00020 0.00020 1.89196 A38 1.94707 -0.00000 0.00000 -0.00022 -0.00023 1.94685 A39 1.95374 0.00016 0.00000 0.00038 0.00037 1.95412 A40 1.88927 -0.00000 0.00000 0.00005 0.00005 1.88932 A41 1.88196 -0.00004 0.00000 0.00022 0.00021 1.88218 A42 1.89786 -0.00008 0.00000 -0.00060 -0.00060 1.89726 A43 1.26221 -0.00008 0.00000 0.00523 0.00523 1.26744 A44 2.08261 -0.00022 0.00000 -0.00020 -0.00020 2.08240 A45 1.96039 -0.00004 0.00000 -0.00109 -0.00109 1.95930 A46 1.89257 0.00001 0.00000 -0.00011 -0.00011 1.89245 A47 1.93922 -0.00002 0.00000 0.00098 0.00098 1.94020 A48 1.88639 -0.00004 0.00000 -0.00024 -0.00024 1.88615 A49 1.89404 0.00006 0.00000 0.00017 0.00017 1.89421 A50 1.88929 0.00003 0.00000 0.00030 0.00030 1.88959 A51 1.96964 0.00001 0.00000 0.00048 0.00048 1.97012 A52 1.92634 0.00002 0.00000 0.00012 0.00012 1.92647 A53 1.91789 -0.00007 0.00000 -0.00096 -0.00096 1.91693 A54 1.88232 -0.00001 0.00000 -0.00014 -0.00014 1.88218 A55 1.88719 0.00004 0.00000 0.00046 0.00046 1.88765 A56 1.87763 0.00002 0.00000 0.00004 0.00004 1.87767 A57 1.91674 0.00000 0.00000 0.00008 0.00008 1.91682 A58 1.97093 0.00000 0.00000 0.00004 0.00004 1.97098 A59 1.91713 -0.00002 0.00000 -0.00029 -0.00029 1.91684 A60 1.88865 0.00000 0.00000 0.00001 0.00001 1.88866 A61 1.87893 0.00001 0.00000 0.00006 0.00006 1.87899 A62 1.88893 0.00001 0.00000 0.00010 0.00010 1.88903 A63 1.91478 0.00002 0.00000 0.00047 0.00047 1.91526 A64 1.92365 -0.00001 0.00000 0.00008 0.00008 1.92373 A65 1.97482 -0.00000 0.00000 -0.00040 -0.00040 1.97442 A66 1.87807 -0.00001 0.00000 0.00011 0.00011 1.87818 A67 1.88743 0.00001 0.00000 -0.00001 -0.00001 1.88741 A68 1.88216 -0.00001 0.00000 -0.00024 -0.00024 1.88192 A69 0.74889 -0.00012 0.00000 0.00193 0.00192 0.75082 A70 2.90726 -0.00021 0.00000 -0.00173 -0.00173 2.90553 A71 2.93184 0.00000 0.00000 -0.00080 -0.00080 2.93105 D1 3.13769 -0.00001 0.00000 0.00184 0.00184 3.13953 D2 -1.01477 -0.00000 0.00000 0.00191 0.00191 -1.01286 D3 1.00210 -0.00000 0.00000 0.00196 0.00196 1.00406 D4 -1.02363 -0.00006 0.00000 0.00168 0.00168 -1.02195 D5 1.10710 -0.00006 0.00000 0.00174 0.00174 1.10884 D6 3.12396 -0.00006 0.00000 0.00179 0.00179 3.12576 D7 1.00899 -0.00003 0.00000 0.00161 0.00161 1.01060 D8 3.13972 -0.00003 0.00000 0.00167 0.00167 3.14139 D9 -1.12660 -0.00003 0.00000 0.00172 0.00172 -1.12488 D10 -1.10194 0.00000 0.00000 0.00243 0.00243 -1.09951 D11 0.92512 0.00001 0.00000 0.00232 0.00232 0.92745 D12 3.05012 0.00000 0.00000 0.00212 0.00212 3.05225 D13 3.03630 0.00001 0.00000 0.00246 0.00246 3.03876 D14 -1.21982 0.00002 0.00000 0.00236 0.00236 -1.21747 D15 0.90518 0.00001 0.00000 0.00215 0.00215 0.90733 D16 1.02653 0.00001 0.00000 0.00256 0.00256 1.02909 D17 3.05360 0.00001 0.00000 0.00245 0.00245 3.05605 D18 -1.10458 0.00001 0.00000 0.00225 0.00225 -1.10234 D19 3.13443 0.00000 0.00000 -0.00190 -0.00190 3.13253 D20 -1.05075 0.00000 0.00000 -0.00187 -0.00187 -1.05262 D21 1.03608 0.00000 0.00000 -0.00190 -0.00190 1.03418 D22 1.00484 0.00000 0.00000 -0.00199 -0.00199 1.00286 D23 3.10284 0.00000 0.00000 -0.00196 -0.00196 3.10089 D24 -1.09351 0.00000 0.00000 -0.00198 -0.00198 -1.09549 D25 -1.01262 0.00000 0.00000 -0.00199 -0.00199 -1.01461 D26 1.08538 0.00000 0.00000 -0.00196 -0.00196 1.08342 D27 -3.11097 0.00000 0.00000 -0.00198 -0.00198 -3.11296 D28 3.10323 0.00004 0.00000 0.00291 0.00291 3.10614 D29 0.83854 0.00001 0.00000 0.00245 0.00245 0.84099 D30 -1.07058 0.00010 0.00000 0.00311 0.00311 -1.06746 D31 0.96749 -0.00000 0.00000 0.00242 0.00242 0.96991 D32 -1.29720 -0.00004 0.00000 0.00196 0.00196 -1.29524 D33 3.07687 0.00006 0.00000 0.00262 0.00262 3.07949 D34 -1.06773 -0.00001 0.00000 0.00261 0.00261 -1.06512 D35 2.95076 -0.00005 0.00000 0.00215 0.00215 2.95291 D36 1.04165 0.00005 0.00000 0.00281 0.00281 1.04446 D37 -2.97407 -0.00000 0.00000 -0.00093 -0.00093 -2.97499 D38 0.82937 0.00004 0.00000 -0.00069 -0.00069 0.82868 D39 -1.19903 -0.00007 0.00000 -0.00075 -0.00075 -1.19978 D40 -0.70772 0.00003 0.00000 -0.00045 -0.00045 -0.70817 D41 3.09572 0.00008 0.00000 -0.00021 -0.00022 3.09550 D42 1.06731 -0.00004 0.00000 -0.00027 -0.00027 1.06704 D43 1.20615 0.00001 0.00000 -0.00084 -0.00084 1.20531 D44 -1.27360 0.00006 0.00000 -0.00061 -0.00061 -1.27421 D45 2.98118 -0.00006 0.00000 -0.00066 -0.00066 2.98052 D46 -1.57126 -0.00016 0.00000 -0.00642 -0.00642 -1.57768 D47 0.72689 -0.00011 0.00000 -0.00636 -0.00636 0.72052 D48 2.74547 -0.00010 0.00000 -0.00622 -0.00622 2.73925 D49 1.12944 0.00001 0.00000 -0.00891 -0.00891 1.12053 D50 -3.07528 -0.00001 0.00000 -0.00886 -0.00885 -3.08413 D51 -0.94403 -0.00001 0.00000 -0.00953 -0.00953 -0.95355 D52 -1.35562 0.00004 0.00000 -0.00870 -0.00870 -1.36432 D53 0.72285 0.00002 0.00000 -0.00865 -0.00865 0.71420 D54 2.85410 0.00002 0.00000 -0.00932 -0.00932 2.84478 D55 -3.04098 0.00002 0.00000 -0.00870 -0.00870 -3.04968 D56 -0.96251 -0.00000 0.00000 -0.00865 -0.00865 -0.97116 D57 1.16874 -0.00000 0.00000 -0.00932 -0.00932 1.15942 D58 1.79859 0.00003 0.00000 0.00207 0.00208 1.80067 D59 -2.44260 0.00001 0.00000 0.00211 0.00212 -2.44048 D60 -0.44476 -0.00001 0.00000 0.00200 0.00202 -0.44274 D61 -0.78884 -0.00001 0.00000 0.00375 0.00376 -0.78507 D62 -2.86809 -0.00003 0.00000 0.00314 0.00315 -2.86494 D63 1.37032 0.00003 0.00000 0.00329 0.00330 1.37362 D64 0.66026 -0.00016 0.00000 -0.00449 -0.00448 0.65577 D65 0.95506 0.00015 0.00000 0.00801 0.00801 0.96306 D66 3.03857 0.00009 0.00000 0.00697 0.00697 3.04553 D67 -1.17031 0.00012 0.00000 0.00785 0.00785 -1.16246 D68 3.09647 -0.00001 0.00000 -0.00268 -0.00268 3.09379 D69 -1.07923 -0.00001 0.00000 -0.00245 -0.00245 -1.08167 D70 0.98875 -0.00001 0.00000 -0.00291 -0.00291 0.98583 D71 1.00936 0.00002 0.00000 -0.00173 -0.00173 1.00763 D72 3.11685 0.00003 0.00000 -0.00149 -0.00149 3.11536 D73 -1.09837 0.00002 0.00000 -0.00195 -0.00195 -1.10032 D74 -1.03579 -0.00002 0.00000 -0.00205 -0.00205 -1.03784 D75 1.07169 -0.00001 0.00000 -0.00181 -0.00181 1.06989 D76 3.13966 -0.00002 0.00000 -0.00227 -0.00227 3.13739 D77 1.02028 0.00001 0.00000 0.00106 0.00106 1.02134 D78 3.12993 0.00001 0.00000 0.00116 0.00116 3.13108 D79 -1.04297 0.00001 0.00000 0.00111 0.00111 -1.04187 D80 -3.13350 -0.00006 0.00000 -0.00047 -0.00047 -3.13397 D81 -1.02386 -0.00005 0.00000 -0.00037 -0.00037 -1.02423 D82 1.08643 -0.00005 0.00000 -0.00042 -0.00042 1.08600 D83 -1.08529 0.00001 0.00000 -0.00023 -0.00023 -1.08552 D84 1.02436 0.00001 0.00000 -0.00014 -0.00014 1.02422 D85 3.13464 0.00001 0.00000 -0.00018 -0.00018 3.13446 D86 -0.98948 0.00004 0.00000 0.00083 0.00083 -0.98865 D87 1.07549 0.00003 0.00000 0.00130 0.00130 1.07679 D88 -3.09879 0.00002 0.00000 0.00078 0.00078 -3.09802 D89 3.13010 0.00006 0.00000 0.00143 0.00143 3.13153 D90 -1.08811 0.00005 0.00000 0.00190 0.00190 -1.08621 D91 1.02079 0.00004 0.00000 0.00138 0.00138 1.02217 D92 1.08680 0.00006 0.00000 0.00146 0.00146 1.08826 D93 -3.13141 0.00005 0.00000 0.00193 0.00193 -3.12948 D94 -1.02251 0.00004 0.00000 0.00141 0.00141 -1.02111 Item Value Threshold Converged? Maximum Force 0.000762 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.021573 0.001800 NO RMS Displacement 0.005138 0.001200 NO Predicted change in Energy=-2.952362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221575 -0.112775 -0.236810 2 6 0 0.632744 -0.108815 1.240234 3 6 0 2.149803 -0.174950 1.447598 4 1 0 2.412699 -0.161318 2.512206 5 1 0 2.569055 -1.091033 1.012577 6 1 0 2.650680 0.675805 0.968834 7 1 0 0.238920 0.797744 1.722770 8 1 0 0.156704 -0.956479 1.754999 9 6 0 -1.296316 -0.049645 -0.453615 10 1 0 -1.775588 -0.945860 -0.027876 11 1 0 -1.696001 0.810400 0.102812 12 6 0 -1.661597 0.070962 -1.934531 13 6 0 -3.055227 0.096341 -2.301847 14 1 0 -3.242590 0.019039 -3.370395 15 6 0 -4.032008 0.990649 -1.578393 16 1 0 -3.746206 2.037211 -1.761746 17 1 0 -5.052108 0.846222 -1.940570 18 1 0 -4.016562 0.823616 -0.498443 19 1 0 -1.115208 -0.668526 -2.534660 20 1 0 0.675340 0.737003 -0.763004 21 1 0 0.617033 -1.021077 -0.718048 22 1 0 -1.151126 1.141392 -2.340553 23 8 0 -0.169683 2.144459 -2.764848 24 6 0 -0.527329 3.482535 -2.771867 25 6 0 -1.054308 3.957478 -1.391486 26 1 0 -1.296121 5.029872 -1.372148 27 1 0 -1.960923 3.403424 -1.117357 28 1 0 -0.300510 3.763005 -0.618279 29 6 0 0.727984 4.323933 -3.123161 30 1 0 1.120734 4.016184 -4.100462 31 1 0 0.523516 5.403737 -3.159499 32 1 0 1.514314 4.148238 -2.378060 33 6 0 -1.617900 3.765857 -3.840602 34 1 0 -1.261019 3.446328 -4.828015 35 1 0 -2.527490 3.194296 -3.615269 36 1 0 -1.894885 4.828172 -3.903935 37 35 0 -4.043594 -2.029018 -1.900158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533211 0.000000 3 C 2.561085 1.532593 0.000000 4 H 3.515746 2.188357 1.096673 0.000000 5 H 2.833482 2.183090 1.097371 1.771357 0.000000 6 H 2.824180 2.182053 1.097213 1.771837 1.769263 7 H 2.160856 1.099903 2.161788 2.503662 3.082431 8 H 2.164105 1.100060 2.162805 2.509015 2.527595 9 C 1.534595 2.567859 3.937771 4.750301 4.263250 10 H 2.174016 2.847598 4.263803 4.960774 4.469849 11 H 2.155155 2.749861 4.191607 4.861155 4.757502 12 C 2.542116 3.921155 5.101572 6.035504 5.285272 13 C 3.878858 5.117574 6.420613 7.289699 6.635346 14 H 4.673026 6.024323 7.233850 8.162096 7.363282 15 C 4.594601 5.559982 6.980690 7.719733 7.390573 16 H 4.763523 5.726475 7.067988 7.812317 7.573988 17 H 5.624429 6.583855 8.024337 8.750182 8.399771 18 H 4.348228 5.050592 6.542802 7.167252 7.022779 19 H 2.715872 4.197432 5.173228 6.178531 5.131783 20 H 1.097682 2.174899 2.809352 3.814761 3.174990 21 H 1.101358 2.160402 2.784840 3.794488 2.609664 22 H 2.807664 4.191330 5.194129 6.160127 5.483334 23 O 3.411622 4.664956 5.338948 6.311307 5.677854 24 C 4.462469 5.508223 6.192585 7.059947 6.695307 25 C 4.419063 5.129019 5.950099 6.650070 6.663013 26 H 5.480804 6.078747 6.849491 7.469404 7.621809 27 H 4.231113 4.961972 6.023439 6.708926 6.727367 28 H 3.929346 4.395000 5.077338 5.706290 5.869904 29 C 5.317128 6.220735 6.569121 7.396830 7.058026 30 H 5.725784 6.765855 7.028908 7.927677 7.370513 31 H 6.250215 7.053922 7.415652 8.167440 7.985767 32 H 4.940887 5.656122 5.807707 6.579823 6.329206 33 C 5.604888 6.774465 7.595433 8.486849 8.041972 34 H 5.995370 7.283477 8.008163 8.966056 8.328843 35 H 5.468826 6.668848 7.672125 8.556375 8.108993 36 H 6.506932 7.564736 8.368371 9.198758 8.895832 37 Br 4.962900 5.951250 7.280329 8.039961 7.286355 6 7 8 9 10 6 H 0.000000 7 H 2.529798 0.000000 8 H 3.082584 1.756444 0.000000 9 C 4.257748 2.794937 2.794922 0.000000 10 H 4.818203 3.187971 2.629165 1.101888 0.000000 11 H 4.434157 2.523557 3.046982 1.099563 1.762913 12 C 5.233651 4.185216 4.239633 1.530061 2.163852 13 C 6.602311 5.247944 5.280429 2.555590 2.809734 14 H 7.347849 6.218330 6.227078 3.507179 3.775653 15 C 7.158619 5.401455 5.696325 3.135499 3.353446 16 H 7.087288 5.436852 6.046683 3.473922 3.973456 17 H 8.235692 6.435634 6.636164 4.137582 4.195895 18 H 6.828388 4.800373 5.065855 2.857330 2.893863 19 H 5.316353 4.702055 4.483509 2.178660 2.607102 20 H 2.627733 2.524525 3.078508 2.145218 3.062595 21 H 3.140175 3.067356 2.516355 2.162061 2.491312 22 H 5.061872 4.308238 4.783830 2.236109 3.177270 23 O 4.904261 4.703118 5.491026 3.380117 4.429449 24 C 5.654231 5.291220 6.376933 4.294407 5.357082 25 C 5.483378 4.621142 5.959354 4.122524 5.140273 26 H 6.325768 5.463129 6.908411 5.161899 6.143804 27 H 5.749695 4.437928 5.634140 3.578539 4.487492 28 H 4.556233 3.816316 5.302360 3.943989 4.969692 29 C 5.809477 6.013006 7.211488 5.509306 6.604497 30 H 6.260721 6.711631 7.742297 5.972653 7.042480 31 H 6.627315 6.718089 8.046067 6.353973 7.443811 32 H 4.954879 5.446949 6.706968 5.406048 6.503588 33 C 7.134415 6.573324 7.533952 5.112060 6.063169 34 H 7.522011 7.223407 8.045541 5.599862 6.526671 35 H 7.360044 6.472337 7.298877 4.694145 5.529524 36 H 7.851637 7.242740 8.348338 6.004673 6.955394 37 Br 7.769201 6.281410 5.670362 3.682110 3.134090 11 12 13 14 15 11 H 0.000000 12 C 2.167653 0.000000 13 C 2.853027 1.441447 0.000000 14 H 3.883473 2.136338 1.087601 0.000000 15 C 2.883726 2.567393 1.509064 2.185973 0.000000 16 H 3.030674 2.870816 2.129821 2.629525 1.100270 17 H 3.929395 3.478020 2.163417 2.450099 1.092078 18 H 2.397225 2.859143 2.169185 3.081313 1.092901 19 H 3.079091 1.097970 2.098309 2.386830 3.489274 20 H 2.525526 2.697658 4.086027 4.760687 4.784174 21 H 3.062392 2.804378 4.152414 4.797237 5.138173 22 H 2.525168 1.253496 2.172379 2.587368 2.983805 23 O 3.511813 2.686004 3.568686 3.785084 4.201965 24 C 4.095104 3.691412 4.251764 4.441474 4.462808 25 C 3.542428 3.970982 4.443063 4.920972 4.207577 26 H 4.487689 5.004061 5.319636 5.734997 4.882923 27 H 2.877980 3.444222 3.679309 4.262970 3.213009 28 H 3.344435 4.149248 4.885417 5.499752 4.746774 29 C 5.350469 5.021025 5.732345 5.861630 6.012871 30 H 5.989871 5.291256 6.003235 5.962279 6.485788 31 H 6.055384 5.891837 6.458438 6.574421 6.536669 32 H 5.253762 5.187225 6.107732 6.376767 6.432070 33 C 4.928625 4.157795 4.230723 4.110883 4.318250 34 H 5.608064 4.463833 4.563236 4.218720 4.926335 35 H 4.494270 3.651009 3.406011 3.263984 3.356858 36 H 5.677682 5.154029 5.128674 5.022822 4.970113 37 Br 4.193492 3.175690 2.378103 2.645324 3.036784 16 17 18 19 20 16 H 0.000000 17 H 1.776461 0.000000 18 H 1.772524 1.775555 0.000000 19 H 3.852345 4.259881 3.845845 0.000000 20 H 4.715728 5.848268 4.700153 2.884500 0.000000 21 H 5.429575 6.092661 4.992127 2.534764 1.759622 22 H 2.805699 3.932526 3.421268 1.820652 2.447073 23 O 3.716078 5.118879 4.656147 2.976556 2.588894 24 C 3.670214 5.302341 4.940957 4.199188 3.608308 25 C 3.327285 5.095469 4.403813 4.765550 3.709195 26 H 3.887251 5.650970 5.084954 5.818583 4.763027 27 H 2.338591 4.095409 3.356206 4.393718 3.766330 28 H 4.019789 5.730075 4.739559 4.896399 3.182752 29 C 5.205854 6.848536 6.453843 5.354282 4.294086 30 H 5.750915 7.267583 7.039805 5.421963 4.700003 31 H 5.614066 7.303719 6.976463 6.320460 5.248299 32 H 5.701697 7.362921 6.721359 5.490002 3.866369 33 C 3.440864 4.891643 5.057706 4.649939 4.889224 34 H 4.190915 5.428650 5.763405 4.713042 5.254925 35 H 2.501931 3.832983 4.189519 4.252488 4.942855 36 H 3.975654 5.447823 5.668806 5.718085 5.762739 37 Br 4.079438 3.047251 3.178530 3.290741 5.586799 21 22 23 24 25 21 H 0.000000 22 H 3.230353 0.000000 23 O 3.850835 1.466083 0.000000 24 C 5.080380 2.460916 1.385066 0.000000 25 C 5.294612 2.973288 2.440435 1.552008 0.000000 26 H 6.379811 4.009876 3.396187 2.223625 1.099489 27 H 5.136294 2.696064 2.740029 2.190629 1.097303 28 H 4.872297 3.250020 2.691573 2.183588 1.097216 29 C 5.862253 3.777843 2.384178 1.551505 2.511882 30 H 6.088386 4.064857 2.636740 2.183130 3.474594 31 H 6.873694 4.652170 3.355469 2.223859 2.776160 32 H 5.502960 4.018346 2.645861 2.183244 2.758177 33 C 6.136775 3.058732 2.425596 1.553001 2.520421 34 H 6.354260 3.392974 2.672553 2.183427 3.480479 35 H 6.004272 2.780952 2.717468 2.189761 2.774513 36 H 7.118520 4.073044 3.387648 2.227673 2.788741 37 Br 4.912715 4.314141 5.759582 6.595545 6.710641 26 27 28 29 30 26 H 0.000000 27 H 1.775448 0.000000 28 H 1.778908 1.770693 0.000000 29 C 2.767922 3.478621 2.765298 0.000000 30 H 3.783180 4.332551 3.769567 1.097306 0.000000 31 H 2.577882 3.787352 3.135095 1.099592 1.779715 32 H 3.112504 3.771127 2.557112 1.097433 1.771726 33 C 2.791871 2.768589 3.481220 2.515819 2.762301 34 H 3.801560 3.776332 4.329520 2.762762 2.554764 35 H 3.149159 2.569882 3.776880 3.480856 3.771001 36 H 2.609434 3.130381 3.804228 2.782679 3.129202 37 Br 7.593111 5.870410 7.014373 8.038885 8.249611 31 32 33 34 35 31 H 0.000000 32 H 1.780058 0.000000 33 C 2.780686 3.477932 0.000000 34 H 3.130489 3.767948 1.097473 0.000000 35 H 3.794469 4.333229 1.097638 1.771502 0.000000 36 H 2.595019 3.796478 1.099657 1.779101 1.775688 37 Br 8.814209 8.323294 6.574944 6.804005 5.702910 36 37 36 H 0.000000 37 Br 7.460102 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547048 2.326404 -0.322874 2 6 0 -0.748454 3.576024 0.542355 3 6 0 -1.647106 4.629757 -0.114084 4 1 0 -1.779475 5.506254 0.531612 5 1 0 -1.221013 4.976929 -1.063894 6 1 0 -2.641971 4.220405 -0.329838 7 1 0 -1.181265 3.280379 1.509338 8 1 0 0.229824 4.023144 0.772979 9 6 0 0.354063 1.267034 0.325751 10 1 0 1.368260 1.672538 0.471104 11 1 0 -0.035970 1.038989 1.328202 12 6 0 0.429898 -0.013113 -0.508852 13 6 0 1.275463 -1.086782 -0.050567 14 1 0 1.409229 -1.894138 -0.766918 15 6 0 1.230462 -1.551155 1.384566 16 1 0 0.232207 -1.969000 1.583277 17 1 0 1.971679 -2.329581 1.577655 18 1 0 1.394907 -0.728970 2.085566 19 1 0 0.632113 0.217527 -1.563107 20 1 0 -1.513365 1.857566 -0.549433 21 1 0 -0.113866 2.624653 -1.290547 22 1 0 -0.738035 -0.463277 -0.576207 23 8 0 -2.152145 -0.622427 -0.928860 24 6 0 -2.962178 -1.421529 -0.139120 25 6 0 -2.939440 -0.990323 1.351610 26 1 0 -3.615916 -1.587574 1.979739 27 1 0 -1.926397 -1.087245 1.762002 28 1 0 -3.233000 0.063286 1.438864 29 6 0 -4.421146 -1.300485 -0.652860 30 1 0 -4.471726 -1.606831 -1.705321 31 1 0 -5.129267 -1.917406 -0.080954 32 1 0 -4.750962 -0.255434 -0.594121 33 6 0 -2.536911 -2.912512 -0.228163 34 1 0 -2.556132 -3.241497 -1.274989 35 1 0 -1.510467 -3.036933 0.140270 36 1 0 -3.186802 -3.582462 0.353261 37 35 0 3.561685 -0.455481 -0.223835 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5041128 0.2632109 0.1874380 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.1308176665 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000179 0.000030 -0.000560 Ang= 0.07 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= 21258732. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 944. Iteration 1 A*A^-1 deviation from orthogonality is 7.46D-15 for 1849 944. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 944. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2662 2661. Error on total polarization charges = 0.01025 SCF Done: E(RB3LYP) = -3080.64345599 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0068 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 0.000052163 -0.000054397 -0.000035977 2 6 -0.000017053 -0.000033031 -0.000003524 3 6 0.000005277 -0.000053611 -0.000009203 4 1 0.000005210 -0.000024969 -0.000009223 5 1 0.000005918 -0.000001570 -0.000023416 6 1 0.000001996 -0.000002873 0.000000350 7 1 0.000049728 0.000017825 -0.000024213 8 1 -0.000035976 0.000023337 0.000011799 9 6 0.000092220 -0.000107812 -0.000039633 10 1 -0.000016694 -0.000004038 -0.000015607 11 1 -0.000001476 -0.000008279 0.000006972 12 6 -0.000099266 0.000017502 0.000011934 13 6 -0.000581662 0.000513956 0.000459525 14 1 0.000021320 0.000018832 0.000005739 15 6 0.000654766 -0.000550031 -0.000387585 16 1 -0.000016188 0.000057448 -0.000025992 17 1 -0.000008357 -0.000009533 0.000047471 18 1 -0.000049527 0.000154543 0.000030153 19 1 -0.000000945 0.000043261 -0.000061136 20 1 -0.000082420 0.000025632 0.000005842 21 1 0.000039725 0.000015496 -0.000020746 22 1 -0.000036765 0.000015840 -0.000202236 23 8 0.000196735 0.000036900 0.000302845 24 6 -0.000175445 0.000014038 -0.000093340 25 6 0.000021181 -0.000024145 0.000028159 26 1 -0.000008436 -0.000000151 0.000013834 27 1 -0.000005223 -0.000007307 0.000003198 28 1 0.000020239 0.000025672 0.000029068 29 6 -0.000011114 0.000025104 0.000015071 30 1 0.000012484 -0.000005972 0.000020524 31 1 -0.000007334 0.000005856 -0.000000504 32 1 0.000001177 0.000016129 0.000032065 33 6 -0.000005224 -0.000001223 -0.000011252 34 1 -0.000025274 -0.000075382 0.000015280 35 1 -0.000027931 0.000039785 0.000031212 36 1 0.000030374 0.000015082 -0.000019326 37 35 0.000001798 -0.000117912 -0.000088129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654766 RMS 0.000135905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000732900 RMS 0.000067546 Search for a saddle point. Step number 52 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 17 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 46 47 48 49 50 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 --- -0.03147 0.00004 0.00200 0.00233 0.00270 Eigenvalues --- 0.00371 0.00450 0.00547 0.00665 0.00790 Eigenvalues --- 0.01493 0.01841 0.02063 0.02776 0.03136 Eigenvalues --- 0.03353 0.03441 0.03719 0.03849 0.03985 Eigenvalues --- 0.04033 0.04106 0.04191 0.04472 0.04539 Eigenvalues --- 0.04581 0.04610 0.04639 0.04718 0.04725 Eigenvalues --- 0.04832 0.04852 0.04878 0.05352 0.06066 Eigenvalues --- 0.06372 0.06628 0.06683 0.06988 0.07185 Eigenvalues --- 0.07469 0.07595 0.07784 0.08677 0.09790 Eigenvalues --- 0.10039 0.11249 0.11519 0.11769 0.11974 Eigenvalues --- 0.12273 0.12389 0.12494 0.12595 0.12881 Eigenvalues --- 0.13343 0.13587 0.13661 0.14213 0.14445 Eigenvalues --- 0.14597 0.15717 0.16126 0.16351 0.17417 Eigenvalues --- 0.17678 0.18150 0.18494 0.20281 0.21963 Eigenvalues --- 0.22867 0.24315 0.24484 0.25716 0.27875 Eigenvalues --- 0.28469 0.29562 0.31391 0.31948 0.32299 Eigenvalues --- 0.32461 0.32635 0.32709 0.32746 0.32934 Eigenvalues --- 0.33035 0.33118 0.33159 0.33273 0.33331 Eigenvalues --- 0.33428 0.33456 0.33535 0.33623 0.33785 Eigenvalues --- 0.33856 0.33938 0.34057 0.34209 0.34295 Eigenvalues --- 0.34481 0.38632 0.44673 0.73530 1.62485 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A36 D62 1 0.70566 -0.40084 -0.40073 0.12155 0.10943 R14 D61 D47 A44 D44 1 0.10246 0.10203 -0.09119 0.08991 0.08579 RFO step: Lambda0=3.942441242D-08 Lambda=-6.45440364D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15808707 RMS(Int)= 0.01073631 Iteration 2 RMS(Cart)= 0.03141485 RMS(Int)= 0.00046585 Iteration 3 RMS(Cart)= 0.00054394 RMS(Int)= 0.00040050 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00040050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89735 0.00001 0.00000 0.00002 0.00002 2.89737 R2 2.89996 -0.00000 0.00000 -0.00133 -0.00133 2.89864 R3 2.07432 -0.00002 0.00000 -0.00191 -0.00191 2.07241 R4 2.08127 0.00000 0.00000 0.00051 0.00051 2.08177 R5 2.89618 0.00001 0.00000 0.00017 0.00017 2.89635 R6 2.07852 0.00000 0.00000 0.00015 0.00015 2.07867 R7 2.07881 -0.00000 0.00000 -0.00017 -0.00017 2.07864 R8 2.07241 0.00000 0.00000 0.00002 0.00002 2.07243 R9 2.07373 -0.00000 0.00000 -0.00005 -0.00005 2.07368 R10 2.07343 0.00000 0.00000 0.00002 0.00002 2.07345 R11 2.08227 0.00000 0.00000 0.00123 0.00123 2.08350 R12 2.07787 0.00000 0.00000 0.00066 0.00066 2.07854 R13 2.89140 -0.00002 0.00000 -0.00119 -0.00119 2.89021 R14 2.72394 -0.00004 0.00000 -0.00501 -0.00501 2.71893 R15 2.07486 0.00000 0.00000 -0.00024 -0.00024 2.07463 R16 2.36876 -0.00001 0.00000 0.02841 0.02841 2.39718 R17 2.05527 -0.00002 0.00000 -0.00040 -0.00040 2.05487 R18 2.85172 -0.00073 0.00000 0.00890 0.00857 2.86029 R19 4.49396 0.00006 0.00000 0.02295 0.02397 4.51794 R20 2.07921 0.00005 0.00000 -0.00195 -0.00195 2.07726 R21 2.06373 -0.00001 0.00000 0.00019 0.00019 2.06392 R22 2.06528 -0.00003 0.00000 -0.00043 0.00056 2.06584 R23 6.00655 0.00004 0.00000 -0.21896 -0.21995 5.78660 R24 2.77050 -0.00006 0.00000 -0.02535 -0.02535 2.74515 R25 2.61740 -0.00002 0.00000 0.00444 0.00444 2.62183 R26 2.93287 0.00001 0.00000 -0.00183 -0.00183 2.93104 R27 2.93192 0.00000 0.00000 -0.00221 -0.00221 2.92971 R28 2.93475 0.00002 0.00000 -0.00178 -0.00178 2.93297 R29 2.07773 0.00000 0.00000 -0.00084 -0.00084 2.07689 R30 2.07360 0.00001 0.00000 0.00008 0.00008 2.07368 R31 2.07344 0.00002 0.00000 -0.00184 -0.00184 2.07159 R32 2.07361 0.00000 0.00000 -0.00042 -0.00042 2.07319 R33 2.07793 -0.00000 0.00000 -0.00035 -0.00035 2.07758 R34 2.07385 0.00002 0.00000 0.00022 0.00022 2.07406 R35 2.07392 0.00001 0.00000 -0.00011 -0.00011 2.07382 R36 2.07424 0.00001 0.00000 0.00046 0.00046 2.07470 R37 2.07805 -0.00000 0.00000 0.00004 0.00004 2.07809 A1 1.98368 0.00000 0.00000 -0.00121 -0.00121 1.98247 A2 1.92725 0.00001 0.00000 0.00741 0.00741 1.93465 A3 1.90369 0.00000 0.00000 0.00092 0.00092 1.90461 A4 1.88527 -0.00003 0.00000 -0.00021 -0.00022 1.88505 A5 1.90430 0.00001 0.00000 -0.00231 -0.00232 1.90198 A6 1.85518 0.00001 0.00000 -0.00498 -0.00499 1.85019 A7 1.97762 -0.00000 0.00000 0.00039 0.00039 1.97801 A8 1.90577 0.00000 0.00000 0.00145 0.00145 1.90722 A9 1.91003 0.00000 0.00000 -0.00024 -0.00024 1.90979 A10 1.90777 -0.00000 0.00000 -0.00073 -0.00073 1.90704 A11 1.90900 0.00000 0.00000 -0.00001 -0.00001 1.90899 A12 1.84926 -0.00000 0.00000 -0.00096 -0.00096 1.84830 A13 1.94776 0.00000 0.00000 -0.00006 -0.00006 1.94771 A14 1.93967 0.00000 0.00000 0.00043 0.00043 1.94010 A15 1.93839 -0.00000 0.00000 -0.00036 -0.00036 1.93803 A16 1.87929 -0.00000 0.00000 0.00008 0.00008 1.87937 A17 1.88023 -0.00000 0.00000 0.00016 0.00016 1.88039 A18 1.87538 -0.00000 0.00000 -0.00026 -0.00026 1.87513 A19 1.92003 0.00002 0.00000 -0.00215 -0.00214 1.91789 A20 1.89676 0.00001 0.00000 0.00419 0.00418 1.90094 A21 1.95640 -0.00003 0.00000 0.00309 0.00309 1.95949 A22 1.85725 -0.00001 0.00000 -0.00328 -0.00328 1.85397 A23 1.91159 0.00000 0.00000 -0.00089 -0.00089 1.91070 A24 1.91916 0.00001 0.00000 -0.00127 -0.00128 1.91787 A25 2.07013 0.00005 0.00000 0.00617 0.00617 2.07630 A26 1.93599 -0.00006 0.00000 -0.00268 -0.00271 1.93328 A27 1.85834 0.00003 0.00000 0.00859 0.00862 1.86696 A28 1.93232 0.00003 0.00000 0.00191 0.00192 1.93424 A29 1.87146 -0.00005 0.00000 -0.01625 -0.01625 1.85521 A30 1.76751 -0.00000 0.00000 0.00106 0.00105 1.76856 A31 1.99947 0.00003 0.00000 -0.00033 -0.00044 1.99903 A32 2.11072 -0.00004 0.00000 0.00392 0.00316 2.11389 A33 1.92095 -0.00004 0.00000 0.01149 0.01257 1.93353 A34 1.98408 -0.00001 0.00000 0.00488 0.00564 1.98972 A35 1.60163 -0.00004 0.00000 0.00039 -0.00009 1.60154 A36 1.75142 0.00012 0.00000 -0.02482 -0.02528 1.72614 A37 1.89196 -0.00003 0.00000 0.00610 0.00725 1.89921 A38 1.94685 0.00000 0.00000 -0.00418 -0.00532 1.94153 A39 1.95412 0.00012 0.00000 -0.01038 -0.01045 1.94367 A40 1.88932 0.00000 0.00000 0.00600 0.00598 1.89530 A41 1.88218 -0.00004 0.00000 0.00357 0.00292 1.88510 A42 1.89726 -0.00006 0.00000 -0.00029 0.00034 1.89760 A43 1.26744 -0.00009 0.00000 0.08572 0.08579 1.35323 A44 2.08240 -0.00012 0.00000 0.00939 0.00939 2.09180 A45 1.95930 0.00007 0.00000 0.00533 0.00532 1.96462 A46 1.89245 -0.00001 0.00000 -0.00445 -0.00444 1.88802 A47 1.94020 -0.00010 0.00000 -0.00512 -0.00511 1.93510 A48 1.88615 -0.00005 0.00000 -0.00120 -0.00119 1.88495 A49 1.89421 0.00003 0.00000 -0.00183 -0.00183 1.89238 A50 1.88959 0.00005 0.00000 0.00754 0.00754 1.89713 A51 1.97012 -0.00001 0.00000 -0.00067 -0.00067 1.96946 A52 1.92647 -0.00001 0.00000 0.00488 0.00489 1.93135 A53 1.91693 0.00002 0.00000 -0.00299 -0.00299 1.91394 A54 1.88218 0.00000 0.00000 -0.00172 -0.00172 1.88046 A55 1.88765 -0.00001 0.00000 0.00292 0.00292 1.89057 A56 1.87767 0.00001 0.00000 -0.00254 -0.00254 1.87513 A57 1.91682 -0.00000 0.00000 0.00161 0.00161 1.91843 A58 1.97098 0.00000 0.00000 -0.00082 -0.00082 1.97016 A59 1.91684 -0.00000 0.00000 -0.00083 -0.00083 1.91601 A60 1.88866 0.00000 0.00000 0.00038 0.00038 1.88904 A61 1.87899 -0.00000 0.00000 0.00009 0.00009 1.87908 A62 1.88903 0.00000 0.00000 -0.00041 -0.00041 1.88862 A63 1.91526 -0.00002 0.00000 0.00244 0.00244 1.91770 A64 1.92373 0.00000 0.00000 -0.00362 -0.00362 1.92011 A65 1.97442 0.00001 0.00000 0.00093 0.00093 1.97535 A66 1.87818 -0.00001 0.00000 -0.00036 -0.00036 1.87783 A67 1.88741 0.00002 0.00000 -0.00069 -0.00069 1.88672 A68 1.88192 -0.00000 0.00000 0.00126 0.00126 1.88319 A69 0.75082 -0.00012 0.00000 0.03082 0.02998 0.78079 A70 2.90553 -0.00010 0.00000 0.00588 0.00587 2.91140 A71 2.93105 0.00014 0.00000 0.00495 0.00496 2.93600 D1 3.13953 -0.00002 0.00000 0.03716 0.03716 -3.10649 D2 -1.01286 -0.00002 0.00000 0.03754 0.03754 -0.97532 D3 1.00406 -0.00002 0.00000 0.03708 0.03707 1.04113 D4 -1.02195 -0.00004 0.00000 0.04154 0.04154 -0.98041 D5 1.10884 -0.00005 0.00000 0.04192 0.04192 1.15076 D6 3.12576 -0.00005 0.00000 0.04145 0.04145 -3.11597 D7 1.01060 -0.00003 0.00000 0.04029 0.04029 1.05088 D8 3.14139 -0.00003 0.00000 0.04067 0.04067 -3.10113 D9 -1.12488 -0.00003 0.00000 0.04020 0.04020 -1.08468 D10 -1.09951 -0.00001 0.00000 0.08433 0.08433 -1.01518 D11 0.92745 -0.00001 0.00000 0.08160 0.08159 1.00904 D12 3.05225 -0.00001 0.00000 0.08488 0.08488 3.13713 D13 3.03876 -0.00001 0.00000 0.07580 0.07581 3.11456 D14 -1.21747 -0.00000 0.00000 0.07307 0.07306 -1.14440 D15 0.90733 -0.00000 0.00000 0.07635 0.07636 0.98369 D16 1.02909 -0.00000 0.00000 0.08300 0.08300 1.11209 D17 3.05605 0.00000 0.00000 0.08027 0.08026 3.13631 D18 -1.10234 0.00000 0.00000 0.08355 0.08355 -1.01878 D19 3.13253 0.00000 0.00000 -0.01634 -0.01634 3.11619 D20 -1.05262 0.00000 0.00000 -0.01598 -0.01598 -1.06861 D21 1.03418 0.00000 0.00000 -0.01626 -0.01626 1.01792 D22 1.00286 0.00001 0.00000 -0.01793 -0.01793 0.98492 D23 3.10089 0.00001 0.00000 -0.01758 -0.01758 3.08331 D24 -1.09549 0.00001 0.00000 -0.01786 -0.01786 -1.11335 D25 -1.01461 0.00001 0.00000 -0.01638 -0.01638 -1.03099 D26 1.08342 0.00001 0.00000 -0.01602 -0.01602 1.06740 D27 -3.11296 0.00001 0.00000 -0.01630 -0.01630 -3.12926 D28 3.10614 0.00001 0.00000 0.11564 0.11563 -3.06141 D29 0.84099 -0.00002 0.00000 0.10968 0.10968 0.95067 D30 -1.06746 0.00000 0.00000 0.10528 0.10529 -0.96217 D31 0.96991 0.00001 0.00000 0.11691 0.11691 1.08682 D32 -1.29524 -0.00002 0.00000 0.11095 0.11095 -1.18429 D33 3.07949 -0.00000 0.00000 0.10655 0.10656 -3.09713 D34 -1.06512 0.00001 0.00000 0.12214 0.12213 -0.94299 D35 2.95291 -0.00002 0.00000 0.11618 0.11617 3.06909 D36 1.04446 -0.00000 0.00000 0.11178 0.11178 1.15625 D37 -2.97499 0.00003 0.00000 0.00318 0.00326 -2.97173 D38 0.82868 0.00007 0.00000 -0.01157 -0.01177 0.81691 D39 -1.19978 -0.00003 0.00000 0.00972 0.00980 -1.18998 D40 -0.70817 0.00002 0.00000 0.00702 0.00711 -0.70106 D41 3.09550 0.00006 0.00000 -0.00772 -0.00792 3.08758 D42 1.06704 -0.00004 0.00000 0.01356 0.01365 1.08069 D43 1.20531 -0.00000 0.00000 0.00082 0.00094 1.20625 D44 -1.27421 0.00005 0.00000 -0.01392 -0.01409 -1.28830 D45 2.98052 -0.00005 0.00000 0.00737 0.00748 2.98800 D46 -1.57768 -0.00022 0.00000 -0.23749 -0.23747 -1.81515 D47 0.72052 -0.00022 0.00000 -0.23932 -0.23929 0.48124 D48 2.73925 -0.00017 0.00000 -0.23822 -0.23827 2.50099 D49 1.12053 0.00001 0.00000 -0.11802 -0.11776 1.00277 D50 -3.08413 -0.00000 0.00000 -0.10925 -0.10898 3.09007 D51 -0.95355 0.00001 0.00000 -0.12011 -0.11970 -1.07325 D52 -1.36432 0.00004 0.00000 -0.13083 -0.13062 -1.49494 D53 0.71420 0.00003 0.00000 -0.12207 -0.12184 0.59236 D54 2.84478 0.00004 0.00000 -0.13292 -0.13256 2.71222 D55 -3.04968 0.00003 0.00000 -0.12093 -0.12004 3.11346 D56 -0.97116 0.00002 0.00000 -0.11217 -0.11126 -1.08242 D57 1.15942 0.00003 0.00000 -0.12302 -0.12198 1.03744 D58 1.80067 -0.00003 0.00000 0.01742 0.01860 1.81927 D59 -2.44048 -0.00002 0.00000 0.01977 0.02091 -2.41957 D60 -0.44274 -0.00003 0.00000 0.02194 0.02384 -0.41890 D61 -0.78507 -0.00002 0.00000 0.03439 0.03696 -0.74811 D62 -2.86494 -0.00004 0.00000 0.03074 0.03239 -2.83254 D63 1.37362 0.00002 0.00000 0.02185 0.02351 1.39713 D64 0.65577 -0.00013 0.00000 -0.05020 -0.04947 0.60630 D65 0.96306 0.00006 0.00000 0.01644 0.01644 0.97951 D66 3.04553 0.00004 0.00000 0.01530 0.01529 3.06082 D67 -1.16246 0.00003 0.00000 0.01872 0.01873 -1.14373 D68 3.09379 0.00003 0.00000 -0.06625 -0.06625 3.02754 D69 -1.08167 0.00002 0.00000 -0.06543 -0.06543 -1.14710 D70 0.98583 0.00003 0.00000 -0.06742 -0.06742 0.91842 D71 1.00763 0.00002 0.00000 -0.06319 -0.06319 0.94445 D72 3.11536 0.00001 0.00000 -0.06237 -0.06237 3.05299 D73 -1.10032 0.00003 0.00000 -0.06436 -0.06436 -1.16468 D74 -1.03784 -0.00002 0.00000 -0.07048 -0.07048 -1.10832 D75 1.06989 -0.00003 0.00000 -0.06967 -0.06966 1.00022 D76 3.13739 -0.00002 0.00000 -0.07165 -0.07165 3.06574 D77 1.02134 -0.00007 0.00000 0.00005 0.00005 1.02139 D78 3.13108 -0.00006 0.00000 0.00112 0.00112 3.13221 D79 -1.04187 -0.00006 0.00000 -0.00054 -0.00054 -1.04241 D80 -3.13397 -0.00001 0.00000 0.00314 0.00314 -3.13082 D81 -1.02423 -0.00000 0.00000 0.00422 0.00422 -1.02001 D82 1.08600 -0.00001 0.00000 0.00256 0.00256 1.08856 D83 -1.08552 0.00003 0.00000 0.00440 0.00440 -1.08112 D84 1.02422 0.00003 0.00000 0.00547 0.00547 1.02970 D85 3.13446 0.00003 0.00000 0.00381 0.00381 3.13827 D86 -0.98865 0.00008 0.00000 -0.01326 -0.01325 -1.00191 D87 1.07679 0.00006 0.00000 -0.01440 -0.01440 1.06239 D88 -3.09802 0.00006 0.00000 -0.01474 -0.01474 -3.11275 D89 3.13153 0.00003 0.00000 -0.01532 -0.01532 3.11621 D90 -1.08621 0.00001 0.00000 -0.01646 -0.01646 -1.10267 D91 1.02217 0.00001 0.00000 -0.01680 -0.01680 1.00536 D92 1.08826 0.00005 0.00000 -0.01702 -0.01702 1.07124 D93 -3.12948 0.00002 0.00000 -0.01816 -0.01816 3.13554 D94 -1.02111 0.00003 0.00000 -0.01850 -0.01850 -1.03961 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.669661 0.001800 NO RMS Displacement 0.182519 0.001200 NO Predicted change in Energy=-5.217194D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245765 -0.093906 -0.217335 2 6 0 0.673493 -0.306699 1.239556 3 6 0 2.190262 -0.226579 1.444772 4 1 0 2.462373 -0.357073 2.499117 5 1 0 2.709527 -1.002437 0.868086 6 1 0 2.581493 0.744462 1.116269 7 1 0 0.181045 0.443374 1.875832 8 1 0 0.309098 -1.284056 1.588731 9 6 0 -1.274181 -0.124285 -0.421467 10 1 0 -1.680108 -1.088559 -0.073626 11 1 0 -1.734424 0.648995 0.211008 12 6 0 -1.667282 0.097048 -1.882851 13 6 0 -3.062060 0.196091 -2.221849 14 1 0 -3.269160 0.185832 -3.289285 15 6 0 -4.001464 1.071767 -1.420792 16 1 0 -3.620419 2.102796 -1.431088 17 1 0 -5.006756 1.067772 -1.847668 18 1 0 -4.060993 0.743840 -0.379640 19 1 0 -1.156894 -0.622323 -2.536514 20 1 0 0.619830 0.864162 -0.597954 21 1 0 0.707276 -0.871719 -0.846298 22 1 0 -1.133735 1.188265 -2.248561 23 8 0 -0.153600 2.191001 -2.628179 24 6 0 -0.546522 3.510476 -2.799989 25 6 0 -1.242407 4.092862 -1.542094 26 1 0 -1.452745 5.167989 -1.630169 27 1 0 -2.194231 3.580224 -1.353953 28 1 0 -0.606055 3.937093 -0.663154 29 6 0 0.719619 4.359135 -3.083180 30 1 0 1.231738 3.979858 -3.976197 31 1 0 0.494199 5.423419 -3.241862 32 1 0 1.417204 4.278347 -2.239700 33 6 0 -1.516182 3.646384 -4.004224 34 1 0 -1.036649 3.264236 -4.914351 35 1 0 -2.419537 3.047645 -3.828694 36 1 0 -1.829464 4.683492 -4.192778 37 35 0 -4.161254 -1.904524 -1.913526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533220 0.000000 3 C 2.561498 1.532684 0.000000 4 H 3.515924 2.188407 1.096684 0.000000 5 H 2.841424 2.183455 1.097342 1.771396 0.000000 6 H 2.817266 2.181881 1.097222 1.771959 1.769080 7 H 2.161991 1.099983 2.161389 2.496730 3.082068 8 H 2.163872 1.099969 2.162813 2.514894 2.522042 9 C 1.533893 2.566263 3.936455 4.748245 4.278320 10 H 2.172320 2.806276 4.245975 4.930946 4.490337 11 H 2.157898 2.787351 4.206181 4.884743 4.786196 12 C 2.543649 3.923221 5.104748 6.038370 5.285165 13 C 3.878644 5.117467 6.419474 7.287857 6.655477 14 H 4.676519 6.024741 7.237864 8.163995 7.378375 15 C 4.565747 5.552732 6.945115 7.693403 7.387738 16 H 4.609346 5.601400 6.889163 7.648387 7.415989 17 H 5.621072 6.609489 8.019512 8.758573 8.438134 18 H 4.390481 5.112806 6.583949 7.214815 7.102552 19 H 2.761388 4.208163 5.216388 6.207014 5.165752 20 H 1.096672 2.179504 2.797982 3.805027 3.162325 21 H 1.101626 2.161290 2.804364 3.812745 2.639168 22 H 2.769993 4.203327 5.166377 6.153089 5.411407 23 O 3.345514 4.677817 5.284630 6.294852 5.533481 24 C 4.504374 5.690096 6.282799 7.217473 6.665060 25 C 4.636665 5.546566 6.273926 7.061069 6.883954 26 H 5.706888 6.536698 7.199175 7.931296 7.851111 27 H 4.554636 5.482545 6.445803 7.213349 7.070012 28 H 4.144068 4.823621 5.440487 6.152647 6.143024 29 C 5.316689 6.360675 6.610137 7.512779 6.951165 30 H 5.629986 6.774238 6.928188 7.890065 7.104520 31 H 6.296852 7.276641 7.534165 8.381326 7.942983 32 H 4.957704 5.803532 5.870887 6.710878 6.262197 33 C 5.606670 6.922339 7.643895 8.611040 7.950318 34 H 5.914699 7.317564 7.939596 8.961950 8.104006 35 H 5.478603 6.819503 7.731768 8.687136 8.047994 36 H 6.552424 7.789548 8.488166 9.413215 8.862538 37 Br 5.057392 5.989136 7.378036 8.107925 7.467179 6 7 8 9 10 6 H 0.000000 7 H 2.535693 0.000000 8 H 3.082512 1.755802 0.000000 9 C 4.240940 2.778039 2.809401 0.000000 10 H 4.789265 3.100177 2.599729 1.102540 0.000000 11 H 4.410867 2.546161 3.132218 1.099913 1.761551 12 C 5.240797 4.202850 4.226748 1.529431 2.163128 13 C 6.579774 5.231621 5.298684 2.557445 2.859192 14 H 7.345142 6.216806 6.225716 3.507206 3.806524 15 C 7.062515 5.362460 5.760909 3.141220 3.445368 16 H 6.840893 5.304764 6.002597 3.388813 3.973947 17 H 8.152973 6.416198 6.752646 4.169792 4.343222 18 H 6.808845 4.813764 5.204281 2.919197 3.019925 19 H 5.402449 4.732292 4.427716 2.176056 2.560653 20 H 2.607874 2.547393 3.081069 2.143701 3.062312 21 H 3.158544 3.068612 2.501586 2.159933 2.518659 22 H 5.032093 4.392508 4.787374 2.254060 3.195747 23 O 4.857376 4.842758 5.483835 3.389075 4.428486 24 C 5.724718 5.639128 6.555950 4.404355 5.465272 25 C 5.735930 5.198768 6.412525 4.363616 5.403250 26 H 6.586774 6.106005 7.422553 5.431483 6.451273 27 H 6.078740 5.090507 6.211864 3.929301 4.868377 28 H 4.849712 4.389994 5.759243 4.123057 5.172844 29 C 5.845324 6.341534 7.337635 5.582205 6.670343 30 H 6.182462 6.917869 7.715470 5.979944 7.028354 31 H 6.726272 7.147706 8.267956 6.469839 7.561163 32 H 5.010633 5.759575 6.842887 5.471078 6.564213 33 C 7.171579 6.907597 7.676068 5.206982 6.155986 34 H 7.470515 7.452961 8.049104 5.632451 6.541673 35 H 7.400514 6.788731 7.453695 4.793973 5.635200 36 H 7.947231 7.671295 8.579681 6.135621 7.092693 37 Br 7.852479 6.223136 5.712690 3.705494 3.194858 11 12 13 14 15 11 H 0.000000 12 C 2.166425 0.000000 13 C 2.808297 1.438797 0.000000 14 H 3.849934 2.133531 1.087390 0.000000 15 C 2.825062 2.571377 1.513598 2.193722 0.000000 16 H 2.892575 2.835817 2.138361 2.692774 1.099236 17 H 3.888660 3.477877 2.163719 2.423906 1.092177 18 H 2.402246 2.899627 2.166017 3.066661 1.093196 19 H 3.081990 1.097846 2.097254 2.383579 3.493759 20 H 2.498645 2.733186 4.079175 4.777828 4.698566 21 H 3.064696 2.766130 4.152138 4.785253 5.126345 22 H 2.588652 1.268531 2.168770 2.578376 2.987079 23 O 3.596911 2.689124 3.550199 3.763573 4.185274 24 C 4.320334 3.707928 4.200872 4.324977 4.448157 25 C 3.895595 4.032762 4.354082 4.735535 4.093180 26 H 4.887799 5.081763 5.259254 5.556431 4.828959 27 H 3.354493 3.562292 3.599823 4.052516 3.092396 28 H 3.584545 4.166510 4.738838 5.297231 4.506984 29 C 5.535263 5.030256 5.689809 5.776617 5.988234 30 H 6.117634 5.278506 5.985928 5.926598 6.509492 31 H 6.299538 5.906702 6.404090 6.449608 6.516452 32 H 5.395453 5.208133 6.060441 6.309700 6.349388 33 C 5.176886 4.137734 4.179848 3.944553 4.413547 34 H 5.796178 4.429308 4.556904 4.135398 5.079567 35 H 4.747851 3.613615 3.335588 3.033611 3.493505 36 H 5.973234 5.137854 5.053774 4.808116 5.044408 37 Br 4.113832 3.197988 2.390789 2.656715 3.021031 16 17 18 19 20 16 H 0.000000 17 H 1.779534 0.000000 18 H 1.773812 1.776092 0.000000 19 H 3.836299 4.260559 3.866820 0.000000 20 H 4.495336 5.767297 4.687456 3.020662 0.000000 21 H 5.283811 6.116742 5.056104 2.528667 1.755734 22 H 2.772765 3.895578 3.501317 1.833489 2.429925 23 O 3.668739 5.042218 4.734757 2.988276 2.545685 24 C 3.647505 5.173722 5.085653 4.185929 3.634875 25 C 3.102842 4.838891 4.528982 4.819663 3.844975 26 H 3.759502 5.430477 5.285819 5.868280 4.887122 27 H 2.054935 3.803481 3.532586 4.487306 3.983399 28 H 3.611199 5.385373 4.713156 4.959957 3.309071 29 C 5.162985 6.719445 6.575237 5.351175 4.289656 30 H 5.791750 7.206225 7.170777 5.381294 4.636218 31 H 5.588875 7.153736 7.130256 6.306712 5.271893 32 H 5.546578 7.192269 6.779617 5.543523 3.871407 33 C 3.664902 4.846038 5.295133 4.528258 4.889374 34 H 4.489759 5.476381 6.005219 4.557841 5.209181 35 H 2.843127 3.812881 4.460703 4.090558 4.943990 36 H 4.182637 5.354265 5.919510 5.598860 5.788704 37 Br 4.072328 3.090915 3.062138 3.325407 5.679359 21 22 23 24 25 21 H 0.000000 22 H 3.098257 0.000000 23 O 3.646432 1.452671 0.000000 24 C 4.959088 2.457957 1.387415 0.000000 25 C 5.378891 2.991252 2.445845 1.551042 0.000000 26 H 6.462060 4.040097 3.397979 2.221952 1.099044 27 H 5.338188 2.765220 2.778087 2.193360 1.097344 28 H 4.988292 3.216834 2.667373 2.179819 1.096240 29 C 5.689080 3.766421 2.381248 1.550334 2.509063 30 H 5.797338 4.046378 2.633690 2.183116 3.472610 31 H 6.738908 4.644711 3.353323 2.222094 2.770450 32 H 5.382262 4.006990 2.641090 2.181690 2.755828 33 C 5.943864 3.044826 2.422451 1.552060 2.517217 34 H 6.057760 3.380165 2.675479 2.184350 3.478661 35 H 5.833786 2.758152 2.703617 2.186465 2.776086 36 H 6.963789 4.059634 3.386591 2.227502 2.778418 37 Br 5.090014 4.340906 5.774543 6.570717 6.680290 26 27 28 29 30 26 H 0.000000 27 H 1.774006 0.000000 28 H 1.779637 1.768293 0.000000 29 C 2.735809 3.476701 2.791426 0.000000 30 H 3.757918 4.332797 3.788874 1.097085 0.000000 31 H 2.540352 3.766859 3.173241 1.099406 1.779629 32 H 3.065876 3.783435 2.587572 1.097547 1.771698 33 C 2.820539 2.736432 3.474995 2.520940 2.768222 34 H 3.818804 3.757164 4.325601 2.763416 2.556917 35 H 3.203757 2.541406 3.755060 3.482829 3.771285 36 H 2.635075 3.067439 3.809474 2.798971 3.148486 37 Br 7.578704 5.853611 6.951788 8.026484 8.244084 31 32 33 34 35 31 H 0.000000 32 H 1.779734 0.000000 33 C 2.789387 3.481045 0.000000 34 H 3.130940 3.768763 1.097416 0.000000 35 H 3.805066 4.331294 1.097885 1.771424 0.000000 36 H 2.617469 3.810447 1.099678 1.778627 1.776722 37 Br 8.782737 8.333875 6.494614 6.744197 5.587971 36 37 36 H 0.000000 37 Br 7.350795 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600138 2.371447 -0.299907 2 6 0 -0.643609 3.700655 0.463036 3 6 0 -1.677861 4.685923 -0.092565 4 1 0 -1.702900 5.615428 0.488906 5 1 0 -1.453818 4.950120 -1.133797 6 1 0 -2.685482 4.252090 -0.072947 7 1 0 -0.862500 3.503987 1.522928 8 1 0 0.352433 4.166929 0.442518 9 6 0 0.398442 1.362537 0.281268 10 1 0 1.411412 1.797809 0.286247 11 1 0 0.140850 1.171541 1.333397 12 6 0 0.412748 0.046586 -0.497981 13 6 0 1.225162 -1.039145 -0.017036 14 1 0 1.314315 -1.875905 -0.705731 15 6 0 1.208865 -1.441605 1.441984 16 1 0 0.178062 -1.693646 1.728759 17 1 0 1.842624 -2.313285 1.619114 18 1 0 1.548204 -0.624660 2.084267 19 1 0 0.595821 0.228052 -1.565136 20 1 0 -1.589358 1.898303 -0.316276 21 1 0 -0.339752 2.567607 -1.352191 22 1 0 -0.780294 -0.383948 -0.519457 23 8 0 -2.196408 -0.523829 -0.811529 24 6 0 -2.952446 -1.466122 -0.129318 25 6 0 -2.881208 -1.285496 1.409523 26 1 0 -3.565879 -1.954298 1.949733 27 1 0 -1.865241 -1.480383 1.775573 28 1 0 -3.131943 -0.250958 1.671452 29 6 0 -4.432202 -1.304615 -0.562646 30 1 0 -4.520468 -1.437793 -1.648034 31 1 0 -5.102357 -2.024967 -0.072056 32 1 0 -4.781360 -0.292334 -0.321847 33 6 0 -2.486620 -2.905369 -0.476397 34 1 0 -2.552422 -3.067770 -1.559733 35 1 0 -1.437303 -3.041566 -0.183591 36 1 0 -3.080637 -3.684736 0.022625 37 35 0 3.548928 -0.519536 -0.231493 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4868465 0.2649457 0.1859666 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1129.9569099202 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999987 -0.003975 -0.003319 0.000424 Ang= -0.60 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= 21067500. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1858 923. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2085 1019. Error on total polarization charges = 0.01054 SCF Done: E(RB3LYP) = -3080.64249522 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0068 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 -0.000135410 -0.000669713 0.000279250 2 6 0.000097162 0.000351302 0.000007019 3 6 0.000031055 -0.000123805 -0.000077634 4 1 0.000020857 -0.000112880 -0.000035724 5 1 0.000019197 0.000033363 -0.000083810 6 1 -0.000018848 0.000015987 0.000091830 7 1 0.000079807 0.000211412 -0.000126067 8 1 -0.000123789 0.000063608 0.000047255 9 6 -0.000593728 0.000903889 -0.000268652 10 1 -0.000518179 0.000402229 -0.000297328 11 1 0.000494095 -0.000191986 0.000142842 12 6 -0.000914565 -0.000438574 -0.000281137 13 6 -0.001345768 0.002235637 0.002056928 14 1 -0.000015362 -0.000088866 0.000022198 15 6 0.002285462 -0.002297215 -0.001055042 16 1 -0.000538847 -0.000108127 -0.000344341 17 1 -0.000245951 -0.000049491 0.000526759 18 1 -0.000132702 0.001216794 -0.000121974 19 1 0.000367908 0.000560804 -0.000383635 20 1 0.000299906 0.000316294 0.000326523 21 1 0.000152479 -0.000055865 0.000326350 22 1 0.000337119 0.000978039 -0.000788529 23 8 -0.000800577 -0.001011165 0.001244521 24 6 -0.000486634 -0.000892816 -0.000763753 25 6 0.000087668 -0.000889394 0.000498013 26 1 -0.000201055 -0.000001433 -0.000065955 27 1 0.000405582 0.000327951 -0.000013010 28 1 0.000772046 0.000528569 0.000182750 29 6 0.000146873 0.000126236 -0.000028382 30 1 0.000017889 -0.000152911 0.000015222 31 1 -0.000059381 0.000025566 -0.000083532 32 1 -0.000209204 -0.000052317 -0.000068613 33 6 -0.000026598 0.000038677 -0.000317086 34 1 0.000146666 -0.000067710 0.000312777 35 1 0.000188221 0.000326211 -0.000116266 36 1 0.000017442 0.000063675 0.000045978 37 35 0.000399161 -0.001521973 -0.000805745 ------------------------------------------------------------------- Cartesian Forces: Max 0.002297215 RMS 0.000617940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003967424 RMS 0.000612215 Search for a saddle point. Step number 53 out of a maximum of 212 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 --- -0.03152 0.00087 0.00201 0.00239 0.00300 Eigenvalues --- 0.00394 0.00450 0.00551 0.00675 0.00803 Eigenvalues --- 0.01554 0.01842 0.02076 0.02777 0.03143 Eigenvalues --- 0.03354 0.03445 0.03721 0.03863 0.03986 Eigenvalues --- 0.04033 0.04106 0.04191 0.04472 0.04540 Eigenvalues --- 0.04581 0.04610 0.04639 0.04718 0.04725 Eigenvalues --- 0.04833 0.04854 0.04878 0.05368 0.06066 Eigenvalues --- 0.06391 0.06645 0.06714 0.07004 0.07185 Eigenvalues --- 0.07472 0.07597 0.07789 0.08682 0.09791 Eigenvalues --- 0.10049 0.11255 0.11521 0.11771 0.11975 Eigenvalues --- 0.12279 0.12398 0.12494 0.12611 0.12958 Eigenvalues --- 0.13344 0.13589 0.13663 0.14215 0.14446 Eigenvalues --- 0.14597 0.15747 0.16126 0.16367 0.17419 Eigenvalues --- 0.17704 0.18227 0.18503 0.20296 0.21973 Eigenvalues --- 0.22868 0.24315 0.24486 0.25720 0.27879 Eigenvalues --- 0.28469 0.29563 0.31393 0.31950 0.32300 Eigenvalues --- 0.32463 0.32639 0.32709 0.32746 0.32935 Eigenvalues --- 0.33046 0.33131 0.33246 0.33310 0.33334 Eigenvalues --- 0.33428 0.33470 0.33619 0.33639 0.33786 Eigenvalues --- 0.33928 0.34016 0.34060 0.34215 0.34321 Eigenvalues --- 0.34481 0.38645 0.44686 0.73611 1.62633 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.70626 -0.40494 -0.40188 0.12179 0.10511 R14 D61 A44 D44 D40 1 0.10270 0.09466 0.08930 0.08575 -0.08220 RFO step: Lambda0=4.333603420D-05 Lambda=-1.21230119D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11579177 RMS(Int)= 0.00340398 Iteration 2 RMS(Cart)= 0.00594135 RMS(Int)= 0.00006074 Iteration 3 RMS(Cart)= 0.00001331 RMS(Int)= 0.00006044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89737 -0.00030 0.00000 -0.00023 -0.00023 2.89714 R2 2.89864 0.00060 0.00000 0.00127 0.00127 2.89991 R3 2.07241 0.00027 0.00000 0.00116 0.00116 2.07357 R4 2.08177 -0.00007 0.00000 -0.00028 -0.00028 2.08149 R5 2.89635 0.00008 0.00000 0.00011 0.00011 2.89646 R6 2.07867 0.00001 0.00000 -0.00006 -0.00006 2.07861 R7 2.07864 0.00000 0.00000 0.00008 0.00008 2.07872 R8 2.07243 -0.00003 0.00000 -0.00005 -0.00005 2.07238 R9 2.07368 0.00005 0.00000 0.00011 0.00011 2.07378 R10 2.07345 -0.00002 0.00000 -0.00003 -0.00003 2.07342 R11 2.08350 -0.00025 0.00000 -0.00095 -0.00095 2.08255 R12 2.07854 -0.00027 0.00000 -0.00069 -0.00069 2.07785 R13 2.89021 -0.00005 0.00000 0.00110 0.00110 2.89130 R14 2.71893 -0.00051 0.00000 0.00413 0.00413 2.72306 R15 2.07463 0.00004 0.00000 0.00024 0.00024 2.07487 R16 2.39718 -0.00043 0.00000 -0.02393 -0.02393 2.37325 R17 2.05487 -0.00002 0.00000 0.00028 0.00028 2.05515 R18 2.86029 -0.00263 0.00000 -0.00196 -0.00194 2.85835 R19 4.51794 0.00051 0.00000 -0.02658 -0.02640 4.49154 R20 2.07726 -0.00029 0.00000 0.00104 0.00104 2.07830 R21 2.06392 0.00002 0.00000 0.00019 0.00019 2.06411 R22 2.06584 -0.00048 0.00000 -0.00115 -0.00101 2.06483 R23 5.78660 0.00069 0.00000 0.08865 0.08845 5.87505 R24 2.74515 -0.00138 0.00000 0.01812 0.01812 2.76327 R25 2.62183 -0.00065 0.00000 -0.00472 -0.00472 2.61711 R26 2.93104 0.00006 0.00000 0.00208 0.00208 2.93312 R27 2.92971 -0.00010 0.00000 0.00242 0.00242 2.93213 R28 2.93297 -0.00013 0.00000 0.00059 0.00059 2.93355 R29 2.07689 0.00004 0.00000 0.00088 0.00088 2.07778 R30 2.07368 -0.00050 0.00000 0.00019 0.00019 2.07387 R31 2.07159 0.00053 0.00000 0.00175 0.00175 2.07334 R32 2.07319 0.00003 0.00000 0.00034 0.00034 2.07353 R33 2.07758 0.00006 0.00000 0.00030 0.00030 2.07787 R34 2.07406 -0.00018 0.00000 -0.00008 -0.00008 2.07399 R35 2.07382 -0.00019 0.00000 -0.00002 -0.00002 2.07380 R36 2.07470 -0.00035 0.00000 -0.00081 -0.00081 2.07390 R37 2.07809 0.00006 0.00000 -0.00001 -0.00001 2.07808 A1 1.98247 0.00067 0.00000 0.00260 0.00260 1.98507 A2 1.93465 -0.00058 0.00000 -0.00650 -0.00650 1.92815 A3 1.90461 -0.00031 0.00000 -0.00192 -0.00192 1.90269 A4 1.88505 0.00019 0.00000 0.00289 0.00290 1.88794 A5 1.90198 -0.00019 0.00000 0.00096 0.00096 1.90294 A6 1.85019 0.00020 0.00000 0.00206 0.00205 1.85224 A7 1.97801 -0.00035 0.00000 -0.00180 -0.00180 1.97621 A8 1.90722 0.00008 0.00000 -0.00016 -0.00016 1.90706 A9 1.90979 0.00005 0.00000 0.00021 0.00021 1.91000 A10 1.90704 0.00020 0.00000 0.00103 0.00103 1.90806 A11 1.90899 0.00005 0.00000 -0.00014 -0.00014 1.90885 A12 1.84830 -0.00001 0.00000 0.00106 0.00106 1.84936 A13 1.94771 0.00005 0.00000 0.00046 0.00046 1.94816 A14 1.94010 -0.00002 0.00000 -0.00042 -0.00042 1.93968 A15 1.93803 0.00001 0.00000 0.00012 0.00012 1.93816 A16 1.87937 -0.00002 0.00000 -0.00016 -0.00016 1.87921 A17 1.88039 -0.00001 0.00000 -0.00003 -0.00003 1.88036 A18 1.87513 -0.00001 0.00000 0.00001 0.00001 1.87514 A19 1.91789 0.00001 0.00000 0.00036 0.00036 1.91824 A20 1.90094 -0.00034 0.00000 -0.00274 -0.00275 1.89820 A21 1.95949 0.00072 0.00000 0.00105 0.00106 1.96055 A22 1.85397 0.00005 0.00000 0.00080 0.00080 1.85477 A23 1.91070 -0.00059 0.00000 -0.00063 -0.00063 1.91006 A24 1.91787 0.00011 0.00000 0.00114 0.00114 1.91901 A25 2.07630 -0.00144 0.00000 -0.00805 -0.00809 2.06822 A26 1.93328 0.00122 0.00000 0.00390 0.00384 1.93712 A27 1.86696 -0.00101 0.00000 -0.00750 -0.00746 1.85950 A28 1.93424 -0.00037 0.00000 -0.00281 -0.00276 1.93148 A29 1.85521 0.00262 0.00000 0.01892 0.01893 1.87414 A30 1.76856 -0.00093 0.00000 -0.00311 -0.00310 1.76545 A31 1.99903 -0.00009 0.00000 0.00166 0.00165 2.00068 A32 2.11389 0.00081 0.00000 -0.00389 -0.00394 2.10995 A33 1.93353 -0.00146 0.00000 -0.01188 -0.01175 1.92177 A34 1.98972 -0.00029 0.00000 -0.00292 -0.00290 1.98682 A35 1.60154 -0.00009 0.00000 0.00303 0.00296 1.60450 A36 1.72614 0.00078 0.00000 0.01753 0.01751 1.74365 A37 1.89921 0.00017 0.00000 -0.00162 -0.00148 1.89773 A38 1.94153 0.00025 0.00000 0.00170 0.00149 1.94302 A39 1.94367 0.00018 0.00000 0.00325 0.00341 1.94708 A40 1.89530 -0.00022 0.00000 -0.00252 -0.00251 1.89279 A41 1.88510 -0.00011 0.00000 0.00111 0.00096 1.88606 A42 1.89760 -0.00030 0.00000 -0.00207 -0.00203 1.89558 A43 1.35323 -0.00002 0.00000 -0.03320 -0.03315 1.32008 A44 2.09180 0.00189 0.00000 -0.00112 -0.00112 2.09068 A45 1.96462 -0.00037 0.00000 -0.00593 -0.00594 1.95869 A46 1.88802 0.00018 0.00000 0.00327 0.00327 1.89129 A47 1.93510 0.00018 0.00000 0.00619 0.00620 1.94130 A48 1.88495 -0.00039 0.00000 -0.00112 -0.00112 1.88383 A49 1.89238 0.00082 0.00000 0.00361 0.00360 1.89599 A50 1.89713 -0.00046 0.00000 -0.00637 -0.00637 1.89076 A51 1.96946 -0.00003 0.00000 0.00133 0.00133 1.97079 A52 1.93135 0.00030 0.00000 -0.00281 -0.00281 1.92855 A53 1.91394 -0.00028 0.00000 0.00028 0.00028 1.91422 A54 1.88046 -0.00016 0.00000 0.00021 0.00021 1.88067 A55 1.89057 -0.00007 0.00000 -0.00295 -0.00295 1.88762 A56 1.87513 0.00025 0.00000 0.00409 0.00409 1.87922 A57 1.91843 -0.00009 0.00000 -0.00152 -0.00152 1.91691 A58 1.97016 -0.00001 0.00000 0.00055 0.00055 1.97071 A59 1.91601 -0.00018 0.00000 0.00011 0.00011 1.91613 A60 1.88904 0.00008 0.00000 0.00027 0.00027 1.88931 A61 1.87908 0.00009 0.00000 -0.00003 -0.00003 1.87905 A62 1.88862 0.00011 0.00000 0.00063 0.00063 1.88924 A63 1.91770 -0.00042 0.00000 -0.00311 -0.00312 1.91458 A64 1.92011 0.00026 0.00000 0.00396 0.00396 1.92407 A65 1.97535 -0.00008 0.00000 -0.00164 -0.00164 1.97371 A66 1.87783 0.00011 0.00000 0.00135 0.00136 1.87918 A67 1.88672 0.00023 0.00000 0.00111 0.00111 1.88783 A68 1.88319 -0.00008 0.00000 -0.00154 -0.00154 1.88165 A69 0.78079 -0.00065 0.00000 -0.01144 -0.01162 0.76917 A70 2.91140 -0.00227 0.00000 -0.01920 -0.01921 2.89219 A71 2.93600 -0.00397 0.00000 -0.01097 -0.01094 2.92506 D1 -3.10649 -0.00032 0.00000 -0.01205 -0.01205 -3.11854 D2 -0.97532 -0.00024 0.00000 -0.01208 -0.01208 -0.98740 D3 1.04113 -0.00018 0.00000 -0.01079 -0.01078 1.03035 D4 -0.98041 -0.00001 0.00000 -0.01128 -0.01128 -0.99170 D5 1.15076 0.00006 0.00000 -0.01130 -0.01131 1.13945 D6 -3.11597 0.00012 0.00000 -0.01001 -0.01001 -3.12599 D7 1.05088 -0.00029 0.00000 -0.01366 -0.01365 1.03723 D8 -3.10113 -0.00022 0.00000 -0.01368 -0.01368 -3.11481 D9 -1.08468 -0.00016 0.00000 -0.01239 -0.01239 -1.09706 D10 -1.01518 -0.00012 0.00000 -0.03637 -0.03637 -1.05155 D11 1.00904 -0.00024 0.00000 -0.03677 -0.03677 0.97227 D12 3.13713 0.00015 0.00000 -0.03654 -0.03654 3.10059 D13 3.11456 0.00003 0.00000 -0.03192 -0.03192 3.08265 D14 -1.14440 -0.00009 0.00000 -0.03232 -0.03232 -1.17672 D15 0.98369 0.00029 0.00000 -0.03209 -0.03209 0.95160 D16 1.11209 -0.00020 0.00000 -0.03637 -0.03637 1.07572 D17 3.13631 -0.00032 0.00000 -0.03677 -0.03677 3.09954 D18 -1.01878 0.00006 0.00000 -0.03654 -0.03655 -1.05533 D19 3.11619 0.00013 0.00000 0.01000 0.01000 3.12620 D20 -1.06861 0.00012 0.00000 0.00982 0.00982 -1.05878 D21 1.01792 0.00010 0.00000 0.00964 0.00964 1.02756 D22 0.98492 0.00012 0.00000 0.01069 0.01069 0.99561 D23 3.08331 0.00011 0.00000 0.01051 0.01051 3.09382 D24 -1.11335 0.00009 0.00000 0.01033 0.01033 -1.10302 D25 -1.03099 -0.00000 0.00000 0.00893 0.00893 -1.02205 D26 1.06740 -0.00002 0.00000 0.00875 0.00875 1.07615 D27 -3.12926 -0.00004 0.00000 0.00857 0.00857 -3.12069 D28 -3.06141 -0.00111 0.00000 -0.08203 -0.08203 3.13974 D29 0.95067 -0.00045 0.00000 -0.07416 -0.07416 0.87650 D30 -0.96217 0.00058 0.00000 -0.06850 -0.06849 -1.03066 D31 1.08682 -0.00119 0.00000 -0.08276 -0.08276 1.00406 D32 -1.18429 -0.00053 0.00000 -0.07488 -0.07489 -1.25918 D33 -3.09713 0.00050 0.00000 -0.06922 -0.06922 3.11684 D34 -0.94299 -0.00097 0.00000 -0.08402 -0.08402 -1.02701 D35 3.06909 -0.00031 0.00000 -0.07614 -0.07615 2.99294 D36 1.15625 0.00072 0.00000 -0.07048 -0.07047 1.08577 D37 -2.97173 0.00015 0.00000 -0.00866 -0.00867 -2.98041 D38 0.81691 -0.00041 0.00000 0.00041 0.00039 0.81730 D39 -1.18998 -0.00080 0.00000 -0.01073 -0.01077 -1.20075 D40 -0.70106 0.00021 0.00000 -0.01353 -0.01353 -0.71459 D41 3.08758 -0.00035 0.00000 -0.00446 -0.00446 3.08312 D42 1.08069 -0.00074 0.00000 -0.01559 -0.01562 1.06507 D43 1.20625 0.00030 0.00000 -0.00881 -0.00877 1.19748 D44 -1.28830 -0.00026 0.00000 0.00026 0.00030 -1.28800 D45 2.98800 -0.00065 0.00000 -0.01087 -0.01086 2.97714 D46 -1.81515 0.00057 0.00000 0.11595 0.11596 -1.69919 D47 0.48124 0.00104 0.00000 0.11848 0.11860 0.59984 D48 2.50099 0.00040 0.00000 0.11782 0.11770 2.61868 D49 1.00277 0.00080 0.00000 0.04764 0.04769 1.05046 D50 3.09007 0.00080 0.00000 0.04453 0.04456 3.13463 D51 -1.07325 0.00072 0.00000 0.04533 0.04539 -1.02787 D52 -1.49494 0.00018 0.00000 0.05510 0.05514 -1.43980 D53 0.59236 0.00018 0.00000 0.05200 0.05201 0.64437 D54 2.71222 0.00010 0.00000 0.05279 0.05283 2.76506 D55 3.11346 -0.00003 0.00000 0.04419 0.04434 -3.12538 D56 -1.08242 -0.00003 0.00000 0.04108 0.04121 -1.04121 D57 1.03744 -0.00011 0.00000 0.04188 0.04203 1.07947 D58 1.81927 0.00062 0.00000 -0.00839 -0.00832 1.81095 D59 -2.41957 0.00015 0.00000 -0.00796 -0.00790 -2.42747 D60 -0.41890 -0.00008 0.00000 -0.00851 -0.00833 -0.42724 D61 -0.74811 0.00017 0.00000 -0.00753 -0.00713 -0.75524 D62 -2.83254 -0.00007 0.00000 -0.00818 -0.00795 -2.84049 D63 1.39713 0.00041 0.00000 -0.00467 -0.00440 1.39273 D64 0.60630 -0.00044 0.00000 0.01635 0.01646 0.62277 D65 0.97951 0.00161 0.00000 0.05070 0.05069 1.03019 D66 3.06082 0.00102 0.00000 0.04785 0.04784 3.10866 D67 -1.14373 0.00068 0.00000 0.04573 0.04575 -1.09798 D68 3.02754 -0.00017 0.00000 0.03661 0.03661 3.06416 D69 -1.14710 -0.00018 0.00000 0.03579 0.03580 -1.11131 D70 0.91842 0.00014 0.00000 0.03928 0.03929 0.95770 D71 0.94445 0.00009 0.00000 0.03688 0.03688 0.98132 D72 3.05299 0.00007 0.00000 0.03607 0.03606 3.08905 D73 -1.16468 0.00039 0.00000 0.03955 0.03955 -1.12513 D74 -1.10832 0.00040 0.00000 0.04309 0.04309 -1.06523 D75 1.00022 0.00039 0.00000 0.04228 0.04227 1.04250 D76 3.06574 0.00071 0.00000 0.04577 0.04576 3.11150 D77 1.02139 0.00014 0.00000 -0.00347 -0.00347 1.01792 D78 3.13221 0.00017 0.00000 -0.00383 -0.00383 3.12837 D79 -1.04241 0.00018 0.00000 -0.00259 -0.00258 -1.04499 D80 -3.13082 -0.00043 0.00000 -0.00936 -0.00937 -3.14019 D81 -1.02001 -0.00039 0.00000 -0.00972 -0.00973 -1.02974 D82 1.08856 -0.00038 0.00000 -0.00847 -0.00848 1.08008 D83 -1.08112 0.00008 0.00000 -0.00915 -0.00915 -1.09026 D84 1.02970 0.00012 0.00000 -0.00951 -0.00951 1.02019 D85 3.13827 0.00013 0.00000 -0.00826 -0.00826 3.13001 D86 -1.00191 0.00006 0.00000 0.00722 0.00723 -0.99467 D87 1.06239 0.00010 0.00000 0.00938 0.00940 1.07179 D88 -3.11275 0.00012 0.00000 0.00914 0.00914 -3.10361 D89 3.11621 -0.00016 0.00000 0.00811 0.00811 3.12432 D90 -1.10267 -0.00012 0.00000 0.01028 0.01027 -1.09240 D91 1.00536 -0.00010 0.00000 0.01003 0.01002 1.01538 D92 1.07124 0.00011 0.00000 0.01095 0.01095 1.08219 D93 3.13554 0.00014 0.00000 0.01312 0.01312 -3.13453 D94 -1.03961 0.00017 0.00000 0.01287 0.01287 -1.02674 Item Value Threshold Converged? Maximum Force 0.003967 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.483606 0.001800 NO RMS Displacement 0.117442 0.001200 NO Predicted change in Energy=-6.827746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224872 -0.097346 -0.225326 2 6 0 0.632647 -0.205536 1.248584 3 6 0 2.150929 -0.192954 1.458239 4 1 0 2.412586 -0.255866 2.521364 5 1 0 2.627975 -1.038827 0.947153 6 1 0 2.596365 0.726521 1.058215 7 1 0 0.180510 0.623888 1.812075 8 1 0 0.212721 -1.127187 1.677820 9 6 0 -1.293571 -0.076567 -0.446214 10 1 0 -1.742003 -1.005311 -0.057847 11 1 0 -1.725555 0.744388 0.144065 12 6 0 -1.664231 0.089765 -1.921301 13 6 0 -3.059426 0.124174 -2.280015 14 1 0 -3.253565 0.085415 -3.349384 15 6 0 -4.037727 0.984915 -1.511949 16 1 0 -3.720343 2.035086 -1.589032 17 1 0 -5.047655 0.898276 -1.918902 18 1 0 -4.064135 0.715798 -0.453277 19 1 0 -1.120922 -0.630578 -2.546971 20 1 0 0.648558 0.809357 -0.675233 21 1 0 0.656998 -0.944931 -0.780408 22 1 0 -1.153090 1.173139 -2.298448 23 8 0 -0.158698 2.174205 -2.682191 24 6 0 -0.525092 3.506322 -2.778184 25 6 0 -1.080853 4.060310 -1.439017 26 1 0 -1.302676 5.136433 -1.479991 27 1 0 -2.005458 3.538369 -1.161410 28 1 0 -0.350142 3.892179 -0.638038 29 6 0 0.733183 4.333654 -3.152054 30 1 0 1.151752 3.967696 -4.098026 31 1 0 0.522695 5.407353 -3.261160 32 1 0 1.501816 4.211064 -2.378300 33 6 0 -1.594203 3.716958 -3.883846 34 1 0 -1.211732 3.346777 -4.843525 35 1 0 -2.503031 3.149508 -3.646261 36 1 0 -1.879788 4.771106 -4.012266 37 35 0 -4.042910 -2.013149 -1.942547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533100 0.000000 3 C 2.559927 1.532740 0.000000 4 H 3.515043 2.188763 1.096657 0.000000 5 H 2.834784 2.183247 1.097398 1.771316 0.000000 6 H 2.819612 2.182008 1.097208 1.771910 1.769120 7 H 2.161747 1.099952 2.162170 2.501843 3.082660 8 H 2.163951 1.100010 2.162789 2.512006 2.524903 9 C 1.534566 2.568908 3.937647 4.751238 4.271527 10 H 2.172797 2.825838 4.255979 4.947181 4.484179 11 H 2.156185 2.771901 4.199141 4.876091 4.772634 12 C 2.545595 3.925688 5.104573 6.039633 5.284391 13 C 3.880391 5.117726 6.420507 7.289759 6.641816 14 H 4.678959 6.027321 7.238734 8.166236 7.369984 15 C 4.582187 5.554287 6.964829 7.708027 7.387442 16 H 4.687396 5.658708 6.980104 7.730241 7.495486 17 H 5.626634 6.596757 8.025925 8.758036 8.419141 18 H 4.371355 5.079857 6.565572 7.193089 7.058630 19 H 2.735970 4.202606 5.190205 6.189839 5.140992 20 H 1.097285 2.175162 2.795254 3.803251 3.156899 21 H 1.101476 2.159654 2.794430 3.802446 2.622601 22 H 2.794771 4.203693 5.186081 6.163333 5.451896 23 O 3.367975 4.662659 5.299149 6.292355 5.591177 24 C 4.479503 5.597599 6.228403 7.132266 6.669209 25 C 4.523722 5.325103 6.076903 6.820418 6.741692 26 H 5.594643 6.302954 6.997353 7.674041 7.711996 27 H 4.366811 5.175373 6.169349 6.890439 6.845835 28 H 4.051824 4.616978 5.228579 5.900912 5.974683 29 C 5.334592 6.322971 6.614754 7.488107 7.018353 30 H 5.690472 6.802321 7.012948 7.952641 7.259362 31 H 6.293385 7.201000 7.502487 8.311517 7.980936 32 H 4.982798 5.780666 5.876713 6.692509 6.315713 33 C 5.589518 6.832764 7.606003 8.536064 7.986415 34 H 5.937472 7.289338 7.971788 8.964167 8.216375 35 H 5.448514 6.711803 7.673807 8.590661 8.060324 36 H 6.517079 7.665235 8.415164 9.294258 8.869672 37 Br 4.983283 5.942357 7.296718 8.042883 7.334874 6 7 8 9 10 6 H 0.000000 7 H 2.532823 0.000000 8 H 3.082516 1.756509 0.000000 9 C 4.247336 2.786291 2.807888 0.000000 10 H 4.802736 3.137986 2.616933 1.102037 0.000000 11 H 4.417577 2.535717 3.100340 1.099548 1.761387 12 C 5.237906 4.198387 4.237640 1.530012 2.162799 13 C 6.595042 5.243291 5.285575 2.553697 2.819463 14 H 7.352525 6.222819 6.225618 3.506595 3.782687 15 C 7.119248 5.382657 5.718558 3.129365 3.368346 16 H 6.972880 5.364295 6.011761 3.413844 3.937304 17 H 8.205107 6.428778 6.686588 4.148768 4.244349 18 H 6.829860 4.812201 5.121490 2.881652 2.917341 19 H 5.353252 4.718971 4.458035 2.179430 2.592663 20 H 2.608765 2.537748 3.078476 2.146899 3.064142 21 H 3.152052 3.067442 2.504692 2.161125 2.506181 22 H 5.052234 4.356209 4.792456 2.238809 3.180055 23 O 4.865881 4.766232 5.481499 3.369496 4.416260 24 C 5.673513 5.465965 6.470683 4.343470 5.407026 25 C 5.556280 4.895878 6.188548 4.259654 5.291999 26 H 6.410331 5.779325 7.176429 5.314522 6.319534 27 H 5.831809 4.702580 5.894824 3.753138 4.683191 28 H 4.645489 4.119025 5.556442 4.083846 5.124384 29 C 5.848864 6.221766 7.308853 5.556918 6.648699 30 H 6.259308 6.859566 7.758866 5.972553 7.030480 31 H 6.698306 6.981141 8.196939 6.426206 7.517468 32 H 5.014949 5.672118 6.827210 5.470916 6.566387 33 C 7.136353 6.720134 7.593605 5.128209 6.079468 34 H 7.496524 7.324579 8.035755 5.573358 6.490344 35 H 7.348932 6.585862 7.349236 4.702197 5.542418 36 H 7.880634 7.440913 8.458458 6.046512 7.001671 37 Br 7.783979 6.236059 5.657064 3.680792 3.140383 11 12 13 14 15 11 H 0.000000 12 C 2.167494 0.000000 13 C 2.835497 1.440981 0.000000 14 H 3.869528 2.136685 1.087539 0.000000 15 C 2.854185 2.569502 1.512572 2.190931 0.000000 16 H 2.940868 2.849959 2.136786 2.667946 1.099788 17 H 3.913549 3.478685 2.163953 2.434293 1.092279 18 H 2.413833 2.882108 2.167126 3.072758 1.092661 19 H 3.081848 1.097972 2.097310 2.388447 3.491252 20 H 2.512347 2.723875 4.098042 4.785576 4.763631 21 H 3.063496 2.785738 4.147724 4.791007 5.128343 22 H 2.545076 1.255867 2.175956 2.588359 2.995853 23 O 3.533715 2.681506 3.574716 3.792939 4.222646 24 C 4.196300 3.701992 4.255578 4.412872 4.505491 25 C 3.730566 4.042048 4.484997 4.916296 4.266904 26 H 4.701749 5.078812 5.371122 5.728296 4.971582 27 H 3.096601 3.547779 3.744176 4.274095 3.282243 28 H 3.523072 4.222789 4.922822 5.502064 4.776420 29 C 5.458262 5.027220 5.732718 5.829291 6.055211 30 H 6.055076 5.263671 5.984299 5.919407 6.520388 31 H 6.196243 5.903779 6.458035 6.526174 6.589017 32 H 5.366200 5.217069 6.125134 6.370057 6.468782 33 C 5.007744 4.124683 4.198482 4.028304 4.365864 34 H 5.649115 4.399122 4.513394 4.127714 4.966290 35 H 4.555836 3.611246 3.365836 3.168612 3.405296 36 H 5.789070 5.131622 5.097667 4.927714 5.024293 37 Br 4.162703 3.175029 2.376820 2.646928 3.028833 16 17 18 19 20 16 H 0.000000 17 H 1.778457 0.000000 18 H 1.774444 1.774448 0.000000 19 H 3.844528 4.260410 3.854709 0.000000 20 H 4.628686 5.831078 4.718845 2.950911 0.000000 21 H 5.356816 6.102184 5.015389 2.525977 1.757458 22 H 2.799466 3.922658 3.476780 1.821042 2.452162 23 O 3.728225 5.110040 4.727308 2.968328 2.557803 24 C 3.713253 5.290922 5.071197 4.185979 3.615727 25 C 3.330306 5.095515 4.588835 4.820124 3.760708 26 H 3.933873 5.672697 5.312420 5.867700 4.814410 27 H 2.320248 4.098640 3.564619 4.481328 3.837665 28 H 3.963766 5.715829 4.890529 4.969252 3.240768 29 C 5.249795 6.836708 6.586845 5.333613 4.308419 30 H 5.810967 7.252763 7.145943 5.358633 4.684423 31 H 5.671999 7.291244 7.136799 6.298267 5.276782 32 H 5.712160 7.353992 6.848533 5.508966 3.898731 33 C 3.551807 4.871582 5.184239 4.572997 4.876405 34 H 4.313396 5.409518 5.859397 4.593666 5.222436 35 H 2.637418 3.811421 4.307567 4.172256 4.922990 36 H 4.092127 5.423686 5.820935 5.648111 5.764007 37 Br 4.076423 3.080010 3.108943 3.288592 5.619831 21 22 23 24 25 21 H 0.000000 22 H 3.172866 0.000000 23 O 3.743147 1.462261 0.000000 24 C 5.020169 2.463386 1.384917 0.000000 25 C 5.339132 3.013237 2.439927 1.552142 0.000000 26 H 6.427498 4.049685 3.395403 2.224231 1.099511 27 H 5.228174 2.759293 2.753950 2.192367 1.097443 28 H 4.942897 3.285554 2.677060 2.181678 1.097166 29 C 5.787397 3.778297 2.383158 1.551616 2.509968 30 H 5.948552 4.044790 2.634099 2.183266 3.473245 31 H 6.820827 4.654422 3.354512 2.223745 2.775986 32 H 5.463631 4.035331 2.645459 2.182871 2.752301 33 C 6.035929 3.029701 2.425847 1.552370 2.521628 34 H 6.198373 3.347471 2.674914 2.182329 3.480939 35 H 5.912980 2.746812 2.715979 2.189319 2.779222 36 H 7.039408 4.051003 3.387498 2.226620 2.786600 37 Br 4.957902 4.316266 5.759176 6.598325 6.776003 26 27 28 29 30 26 H 0.000000 27 H 1.774600 0.000000 28 H 1.778869 1.771771 0.000000 29 C 2.754082 3.477829 2.772862 0.000000 30 H 3.774158 4.333129 3.772652 1.097264 0.000000 31 H 2.564749 3.780689 3.152517 1.099564 1.780076 32 H 3.086818 3.772839 2.561239 1.097506 1.771787 33 C 2.806851 2.759110 3.480468 2.516458 2.765684 34 H 3.811101 3.771562 4.327345 2.760017 2.554870 35 H 3.175129 2.563841 3.773049 3.481311 3.772394 36 H 2.622772 3.108507 3.807590 2.785489 3.137365 37 Br 7.670682 5.964959 7.085985 8.034667 8.209817 31 32 33 34 35 31 H 0.000000 32 H 1.780232 0.000000 33 C 2.779646 3.477951 0.000000 34 H 3.123794 3.766652 1.097406 0.000000 35 H 3.794889 4.332831 1.097458 1.771951 0.000000 36 H 2.596324 3.797201 1.099672 1.779327 1.775379 37 Br 8.811773 8.347137 6.526786 6.720122 5.650389 36 37 36 H 0.000000 37 Br 7.415453 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544460 2.338322 -0.306149 2 6 0 -0.652447 3.632844 0.508067 3 6 0 -1.607134 4.659157 -0.112050 4 1 0 -1.676369 5.567316 0.498779 5 1 0 -1.272185 4.956315 -1.113943 6 1 0 -2.618611 4.246033 -0.212598 7 1 0 -0.987990 3.393286 1.527831 8 1 0 0.345963 4.081835 0.615802 9 6 0 0.383928 1.289716 0.321077 10 1 0 1.403978 1.697140 0.410454 11 1 0 0.043467 1.083968 1.346143 12 6 0 0.423383 -0.009186 -0.486534 13 6 0 1.257734 -1.085956 -0.016585 14 1 0 1.363237 -1.914666 -0.712896 15 6 0 1.237409 -1.506936 1.436080 16 1 0 0.218957 -1.830769 1.695738 17 1 0 1.921583 -2.338677 1.618251 18 1 0 1.509150 -0.680674 2.097409 19 1 0 0.614205 0.193709 -1.548591 20 1 0 -1.534523 1.883883 -0.437665 21 1 0 -0.181871 2.579828 -1.317808 22 1 0 -0.755682 -0.439495 -0.529446 23 8 0 -2.174770 -0.555794 -0.862419 24 6 0 -2.983362 -1.415244 -0.137493 25 6 0 -3.006065 -1.064679 1.374371 26 1 0 -3.704277 -1.690547 1.948579 27 1 0 -2.007586 -1.188589 1.812625 28 1 0 -3.299742 -0.015775 1.506012 29 6 0 -4.432900 -1.294835 -0.677728 30 1 0 -4.452898 -1.538303 -1.747454 31 1 0 -5.139320 -1.959654 -0.160015 32 1 0 -4.786963 -0.262189 -0.564592 33 6 0 -2.523333 -2.889173 -0.297992 34 1 0 -2.517965 -3.161306 -1.361108 35 1 0 -1.501164 -3.011456 0.082315 36 1 0 -3.168219 -3.602645 0.235261 37 35 0 3.550471 -0.500754 -0.240575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4976878 0.2629889 0.1866828 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1131.4370509680 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999983 0.003504 0.002763 0.003724 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= 20892963. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 943. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 2226 1023. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-14 for 1702 1677. Error on total polarization charges = 0.01000 SCF Done: E(RB3LYP) = -3080.64331840 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0068 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 0.000160197 -0.000306024 -0.000093880 2 6 -0.000061466 -0.000005420 0.000033398 3 6 -0.000000426 -0.000103494 -0.000002581 4 1 -0.000011063 -0.000063499 0.000003506 5 1 -0.000007539 0.000024939 -0.000042383 6 1 -0.000017868 0.000015346 0.000044282 7 1 0.000119437 0.000121548 -0.000068017 8 1 -0.000122484 0.000083578 0.000093625 9 6 0.000226753 -0.000072481 0.000066742 10 1 -0.000233788 -0.000070164 -0.000158784 11 1 0.000121837 0.000190510 0.000070633 12 6 -0.000111913 -0.000049336 0.000002193 13 6 -0.001457886 0.001473135 0.001329578 14 1 0.000125319 0.000001767 0.000014322 15 6 0.001541110 -0.001880936 -0.001242350 16 1 -0.000014011 0.000196731 -0.000144702 17 1 -0.000076624 0.000078666 0.000256272 18 1 0.000058334 0.000890836 0.000157637 19 1 0.000195541 0.000111110 0.000046988 20 1 -0.000288906 0.000512528 -0.000208501 21 1 0.000065379 -0.000049954 0.000080436 22 1 -0.000029122 -0.000121023 -0.000206697 23 8 0.000029675 -0.000107647 0.000204617 24 6 0.000036933 0.000340534 -0.000081279 25 6 0.000070327 -0.000317247 0.000027860 26 1 -0.000135464 -0.000058751 -0.000062925 27 1 -0.000059677 -0.000162631 0.000117755 28 1 -0.000007055 -0.000094061 0.000050971 29 6 0.000062666 -0.000131311 0.000030484 30 1 -0.000042070 -0.000058962 -0.000034691 31 1 0.000016623 0.000001535 0.000005484 32 1 0.000056446 0.000013734 0.000086689 33 6 -0.000019676 0.000151995 -0.000061486 34 1 -0.000125188 -0.000115852 -0.000077576 35 1 -0.000101069 -0.000019169 0.000074237 36 1 0.000052826 0.000011147 -0.000048504 37 35 -0.000016107 -0.000431679 -0.000263353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001880936 RMS 0.000381893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002051429 RMS 0.000273716 Search for a saddle point. Step number 54 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 22 23 24 26 29 32 33 34 35 36 39 43 45 48 49 50 51 52 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 --- -0.03141 -0.00193 0.00221 0.00239 0.00293 Eigenvalues --- 0.00347 0.00394 0.00478 0.00702 0.00727 Eigenvalues --- 0.01086 0.01876 0.02079 0.02774 0.03153 Eigenvalues --- 0.03347 0.03442 0.03708 0.03886 0.03987 Eigenvalues --- 0.04035 0.04104 0.04189 0.04467 0.04532 Eigenvalues --- 0.04580 0.04608 0.04639 0.04718 0.04725 Eigenvalues --- 0.04834 0.04856 0.04877 0.05360 0.06045 Eigenvalues --- 0.06370 0.06644 0.06741 0.06995 0.07181 Eigenvalues --- 0.07470 0.07600 0.07774 0.08665 0.09787 Eigenvalues --- 0.10047 0.11258 0.11508 0.11769 0.11975 Eigenvalues --- 0.12278 0.12392 0.12494 0.12580 0.12924 Eigenvalues --- 0.13337 0.13590 0.13660 0.14208 0.14444 Eigenvalues --- 0.14597 0.15715 0.16125 0.16317 0.17419 Eigenvalues --- 0.17683 0.18151 0.18469 0.20268 0.21927 Eigenvalues --- 0.22857 0.24315 0.24484 0.25711 0.27876 Eigenvalues --- 0.28466 0.29561 0.31392 0.31949 0.32299 Eigenvalues --- 0.32461 0.32634 0.32708 0.32745 0.32930 Eigenvalues --- 0.33043 0.33129 0.33231 0.33293 0.33332 Eigenvalues --- 0.33427 0.33465 0.33591 0.33624 0.33782 Eigenvalues --- 0.33914 0.33958 0.34055 0.34204 0.34306 Eigenvalues --- 0.34481 0.38622 0.44630 0.73305 1.62205 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.70545 -0.40421 -0.40153 0.12306 0.10459 R14 D61 D44 A44 D52 1 0.10286 0.09519 0.08943 0.08713 0.08569 RFO step: Lambda0=3.273133015D-10 Lambda=-2.40223872D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17802793 RMS(Int)= 0.01257753 Iteration 2 RMS(Cart)= 0.02857213 RMS(Int)= 0.00040115 Iteration 3 RMS(Cart)= 0.00041748 RMS(Int)= 0.00035212 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00035212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89714 0.00005 0.00000 0.00064 0.00064 2.89778 R2 2.89991 -0.00022 0.00000 -0.00054 -0.00054 2.89937 R3 2.07357 0.00040 0.00000 0.00319 0.00319 2.07675 R4 2.08149 0.00003 0.00000 -0.00012 -0.00012 2.08137 R5 2.89646 -0.00006 0.00000 -0.00059 -0.00059 2.89587 R6 2.07861 0.00000 0.00000 -0.00005 -0.00005 2.07856 R7 2.07872 0.00002 0.00000 0.00024 0.00024 2.07896 R8 2.07238 0.00000 0.00000 0.00014 0.00014 2.07252 R9 2.07378 -0.00000 0.00000 -0.00008 -0.00008 2.07370 R10 2.07342 -0.00001 0.00000 -0.00008 -0.00008 2.07334 R11 2.08255 0.00010 0.00000 0.00038 0.00038 2.08292 R12 2.07785 0.00013 0.00000 0.00068 0.00068 2.07853 R13 2.89130 -0.00021 0.00000 0.00097 0.00097 2.89228 R14 2.72306 -0.00018 0.00000 0.00011 0.00011 2.72317 R15 2.07487 0.00000 0.00000 -0.00047 -0.00047 2.07440 R16 2.37325 -0.00067 0.00000 -0.01142 -0.01142 2.36183 R17 2.05515 -0.00003 0.00000 0.00018 0.00018 2.05534 R18 2.85835 -0.00205 0.00000 -0.02812 -0.02860 2.82975 R19 4.49154 0.00014 0.00000 0.00258 0.00333 4.49487 R20 2.07830 0.00019 0.00000 0.00322 0.00322 2.08152 R21 2.06411 -0.00003 0.00000 -0.00065 -0.00065 2.06346 R22 2.06483 -0.00022 0.00000 -0.00194 -0.00098 2.06385 R23 5.87505 0.00029 0.00000 0.18866 0.18800 6.06305 R24 2.76327 -0.00055 0.00000 0.00428 0.00428 2.76755 R25 2.61711 -0.00032 0.00000 0.00032 0.00032 2.61744 R26 2.93312 -0.00004 0.00000 -0.00066 -0.00066 2.93246 R27 2.93213 -0.00004 0.00000 -0.00042 -0.00042 2.93171 R28 2.93355 0.00021 0.00000 0.00277 0.00277 2.93632 R29 2.07778 -0.00003 0.00000 0.00003 0.00003 2.07781 R30 2.07387 0.00016 0.00000 -0.00026 -0.00026 2.07361 R31 2.07334 0.00005 0.00000 0.00080 0.00080 2.07414 R32 2.07353 0.00002 0.00000 0.00053 0.00053 2.07406 R33 2.07787 0.00000 0.00000 0.00032 0.00032 2.07820 R34 2.07399 0.00010 0.00000 0.00107 0.00107 2.07505 R35 2.07380 0.00006 0.00000 0.00124 0.00124 2.07504 R36 2.07390 0.00011 0.00000 0.00075 0.00075 2.07464 R37 2.07808 0.00001 0.00000 0.00000 0.00000 2.07808 A1 1.98507 -0.00027 0.00000 -0.00469 -0.00472 1.98035 A2 1.92815 0.00023 0.00000 0.00092 0.00086 1.92901 A3 1.90269 0.00004 0.00000 0.00133 0.00134 1.90403 A4 1.88794 -0.00018 0.00000 -0.00931 -0.00933 1.87861 A5 1.90294 0.00014 0.00000 0.00400 0.00401 1.90696 A6 1.85224 0.00005 0.00000 0.00874 0.00875 1.86099 A7 1.97621 0.00013 0.00000 0.00337 0.00338 1.97958 A8 1.90706 -0.00004 0.00000 -0.00214 -0.00214 1.90492 A9 1.91000 -0.00004 0.00000 -0.00068 -0.00068 1.90932 A10 1.90806 -0.00004 0.00000 -0.00039 -0.00039 1.90768 A11 1.90885 -0.00004 0.00000 -0.00037 -0.00037 1.90848 A12 1.84936 0.00002 0.00000 -0.00003 -0.00003 1.84933 A13 1.94816 -0.00002 0.00000 -0.00099 -0.00099 1.94717 A14 1.93968 -0.00001 0.00000 0.00013 0.00013 1.93981 A15 1.93816 -0.00000 0.00000 0.00026 0.00026 1.93842 A16 1.87921 0.00001 0.00000 -0.00003 -0.00003 1.87918 A17 1.88036 0.00002 0.00000 0.00002 0.00002 1.88039 A18 1.87514 0.00001 0.00000 0.00065 0.00065 1.87579 A19 1.91824 0.00026 0.00000 0.00797 0.00798 1.92623 A20 1.89820 -0.00019 0.00000 -0.00726 -0.00731 1.89089 A21 1.96055 0.00002 0.00000 -0.00661 -0.00663 1.95392 A22 1.85477 0.00005 0.00000 0.00704 0.00705 1.86182 A23 1.91006 -0.00016 0.00000 0.00154 0.00155 1.91161 A24 1.91901 0.00003 0.00000 -0.00194 -0.00201 1.91700 A25 2.06822 0.00012 0.00000 0.00505 0.00476 2.07298 A26 1.93712 0.00002 0.00000 0.00070 0.00087 1.93798 A27 1.85950 -0.00035 0.00000 -0.02230 -0.02231 1.83719 A28 1.93148 0.00003 0.00000 0.00677 0.00671 1.93820 A29 1.87414 0.00003 0.00000 -0.00555 -0.00558 1.86856 A30 1.76545 0.00014 0.00000 0.01515 0.01516 1.78061 A31 2.00068 0.00010 0.00000 -0.00522 -0.00532 1.99536 A32 2.10995 -0.00015 0.00000 0.00385 0.00298 2.11293 A33 1.92177 -0.00011 0.00000 -0.00020 0.00069 1.92247 A34 1.98682 -0.00004 0.00000 -0.00177 -0.00081 1.98601 A35 1.60450 -0.00008 0.00000 -0.00706 -0.00738 1.59712 A36 1.74365 0.00034 0.00000 0.01052 0.01002 1.75367 A37 1.89773 -0.00017 0.00000 -0.01289 -0.01183 1.88590 A38 1.94302 0.00018 0.00000 0.02084 0.02003 1.96306 A39 1.94708 0.00037 0.00000 0.01572 0.01496 1.96204 A40 1.89279 -0.00004 0.00000 -0.01050 -0.01052 1.88227 A41 1.88606 -0.00017 0.00000 -0.01397 -0.01423 1.87183 A42 1.89558 -0.00019 0.00000 -0.00092 -0.00065 1.89493 A43 1.32008 -0.00033 0.00000 -0.08226 -0.08236 1.23772 A44 2.09068 -0.00163 0.00000 -0.02334 -0.02334 2.06735 A45 1.95869 -0.00045 0.00000 -0.00627 -0.00627 1.95242 A46 1.89129 -0.00000 0.00000 -0.00116 -0.00115 1.89014 A47 1.94130 0.00024 0.00000 0.00058 0.00057 1.94187 A48 1.88383 0.00032 0.00000 0.00530 0.00529 1.88913 A49 1.89599 -0.00006 0.00000 -0.00079 -0.00081 1.89518 A50 1.89076 -0.00003 0.00000 0.00282 0.00281 1.89357 A51 1.97079 0.00002 0.00000 0.00083 0.00082 1.97161 A52 1.92855 -0.00002 0.00000 -0.00442 -0.00442 1.92413 A53 1.91422 0.00001 0.00000 0.00450 0.00449 1.91871 A54 1.88067 -0.00001 0.00000 0.00193 0.00193 1.88260 A55 1.88762 0.00007 0.00000 0.00222 0.00220 1.88982 A56 1.87922 -0.00008 0.00000 -0.00530 -0.00530 1.87392 A57 1.91691 -0.00009 0.00000 -0.00139 -0.00139 1.91552 A58 1.97071 0.00003 0.00000 0.00126 0.00126 1.97197 A59 1.91613 0.00000 0.00000 -0.00007 -0.00007 1.91606 A60 1.88931 0.00004 0.00000 -0.00047 -0.00047 1.88884 A61 1.87905 0.00005 0.00000 0.00156 0.00156 1.88061 A62 1.88924 -0.00002 0.00000 -0.00086 -0.00086 1.88838 A63 1.91458 0.00017 0.00000 0.00348 0.00348 1.91807 A64 1.92407 -0.00007 0.00000 -0.00193 -0.00193 1.92214 A65 1.97371 -0.00002 0.00000 0.00063 0.00063 1.97434 A66 1.87918 -0.00006 0.00000 -0.00258 -0.00258 1.87660 A67 1.88783 -0.00004 0.00000 -0.00087 -0.00087 1.88695 A68 1.88165 0.00002 0.00000 0.00107 0.00107 1.88272 A69 0.76917 -0.00037 0.00000 -0.02842 -0.02898 0.74019 A70 2.89219 -0.00047 0.00000 -0.01035 -0.01033 2.88186 A71 2.92506 0.00157 0.00000 0.04697 0.04708 2.97214 D1 -3.11854 0.00000 0.00000 -0.01966 -0.01965 -3.13820 D2 -0.98740 0.00001 0.00000 -0.01941 -0.01940 -1.00680 D3 1.03035 -0.00000 0.00000 -0.02101 -0.02101 1.00934 D4 -0.99170 -0.00024 0.00000 -0.03447 -0.03447 -1.02617 D5 1.13945 -0.00024 0.00000 -0.03421 -0.03422 1.10523 D6 -3.12599 -0.00025 0.00000 -0.03582 -0.03583 3.12137 D7 1.03723 -0.00002 0.00000 -0.02259 -0.02258 1.01465 D8 -3.11481 -0.00002 0.00000 -0.02234 -0.02233 -3.13714 D9 -1.09706 -0.00003 0.00000 -0.02394 -0.02394 -1.12100 D10 -1.05155 -0.00007 0.00000 -0.07522 -0.07520 -1.12675 D11 0.97227 0.00002 0.00000 -0.06649 -0.06650 0.90577 D12 3.10059 -0.00007 0.00000 -0.07833 -0.07830 3.02229 D13 3.08265 -0.00006 0.00000 -0.06633 -0.06635 3.01630 D14 -1.17672 0.00003 0.00000 -0.05760 -0.05764 -1.23437 D15 0.95160 -0.00005 0.00000 -0.06944 -0.06944 0.88215 D16 1.07572 -0.00010 0.00000 -0.07377 -0.07376 1.00196 D17 3.09954 -0.00000 0.00000 -0.06504 -0.06506 3.03448 D18 -1.05533 -0.00009 0.00000 -0.07688 -0.07686 -1.13219 D19 3.12620 0.00004 0.00000 0.01327 0.01327 3.13947 D20 -1.05878 0.00003 0.00000 0.01265 0.01265 -1.04613 D21 1.02756 0.00003 0.00000 0.01374 0.01374 1.04130 D22 0.99561 0.00003 0.00000 0.01400 0.01400 1.00961 D23 3.09382 0.00002 0.00000 0.01338 0.01337 3.10719 D24 -1.10302 0.00003 0.00000 0.01446 0.01446 -1.08856 D25 -1.02205 0.00005 0.00000 0.01445 0.01445 -1.00760 D26 1.07615 0.00004 0.00000 0.01383 0.01383 1.08999 D27 -3.12069 0.00004 0.00000 0.01492 0.01492 -3.10577 D28 3.13974 0.00028 0.00000 -0.08017 -0.08017 3.05957 D29 0.87650 0.00010 0.00000 -0.09570 -0.09567 0.78083 D30 -1.03066 0.00011 0.00000 -0.10222 -0.10226 -1.13292 D31 1.00406 0.00005 0.00000 -0.08695 -0.08695 0.91711 D32 -1.25918 -0.00012 0.00000 -0.10248 -0.10245 -1.36163 D33 3.11684 -0.00011 0.00000 -0.10900 -0.10903 3.00780 D34 -1.02701 0.00006 0.00000 -0.09523 -0.09523 -1.12223 D35 2.99294 -0.00011 0.00000 -0.11076 -0.11072 2.88222 D36 1.08577 -0.00010 0.00000 -0.11729 -0.11731 0.96846 D37 -2.98041 -0.00005 0.00000 0.01030 0.01032 -2.97008 D38 0.81730 0.00010 0.00000 0.01605 0.01571 0.83301 D39 -1.20075 -0.00016 0.00000 -0.00072 -0.00061 -1.20136 D40 -0.71459 0.00012 0.00000 0.02301 0.02315 -0.69144 D41 3.08312 0.00027 0.00000 0.02876 0.02853 3.11165 D42 1.06507 0.00001 0.00000 0.01199 0.01221 1.07728 D43 1.19748 0.00031 0.00000 0.04099 0.04111 1.23859 D44 -1.28800 0.00046 0.00000 0.04674 0.04650 -1.24150 D45 2.97714 0.00020 0.00000 0.02997 0.03018 3.00732 D46 -1.69919 0.00059 0.00000 0.22099 0.22047 -1.47872 D47 0.59984 -0.00016 0.00000 0.18994 0.19017 0.79001 D48 2.61868 0.00046 0.00000 0.21617 0.21646 2.83515 D49 1.05046 0.00008 0.00000 0.09565 0.09582 1.14628 D50 3.13463 0.00003 0.00000 0.08714 0.08729 -3.06126 D51 -1.02787 0.00017 0.00000 0.11161 0.11200 -0.91587 D52 -1.43980 0.00018 0.00000 0.10257 0.10274 -1.33706 D53 0.64437 0.00013 0.00000 0.09406 0.09422 0.73859 D54 2.76506 0.00027 0.00000 0.11853 0.11892 2.88398 D55 -3.12538 0.00012 0.00000 0.10597 0.10652 -3.01886 D56 -1.04121 0.00007 0.00000 0.09746 0.09800 -0.94322 D57 1.07947 0.00021 0.00000 0.12193 0.12270 1.20217 D58 1.81095 -0.00012 0.00000 -0.01439 -0.01304 1.79790 D59 -2.42747 -0.00007 0.00000 -0.02315 -0.02183 -2.44930 D60 -0.42724 -0.00009 0.00000 -0.02520 -0.02307 -0.45030 D61 -0.75524 -0.00011 0.00000 -0.04984 -0.04795 -0.80318 D62 -2.84049 -0.00002 0.00000 -0.03446 -0.03312 -2.87361 D63 1.39273 0.00022 0.00000 -0.01383 -0.01272 1.38002 D64 0.62277 -0.00028 0.00000 0.04716 0.04717 0.66993 D65 1.03019 -0.00025 0.00000 -0.18851 -0.18851 0.84168 D66 3.10866 -0.00012 0.00000 -0.18651 -0.18651 2.92215 D67 -1.09798 -0.00002 0.00000 -0.18344 -0.18344 -1.28142 D68 3.06416 0.00008 0.00000 0.05314 0.05314 3.11729 D69 -1.11131 0.00006 0.00000 0.05303 0.05303 -1.05828 D70 0.95770 -0.00003 0.00000 0.04660 0.04659 1.00429 D71 0.98132 0.00014 0.00000 0.05490 0.05491 1.03623 D72 3.08905 0.00013 0.00000 0.05479 0.05480 -3.13934 D73 -1.12513 0.00003 0.00000 0.04836 0.04836 -1.07678 D74 -1.06523 0.00003 0.00000 0.04909 0.04910 -1.01613 D75 1.04250 0.00002 0.00000 0.04898 0.04899 1.09148 D76 3.11150 -0.00008 0.00000 0.04255 0.04255 -3.12913 D77 1.01792 0.00020 0.00000 -0.00164 -0.00165 1.01627 D78 3.12837 0.00020 0.00000 -0.00238 -0.00238 3.12600 D79 -1.04499 0.00020 0.00000 -0.00268 -0.00268 -1.04767 D80 -3.14019 -0.00015 0.00000 -0.00676 -0.00676 3.13623 D81 -1.02974 -0.00015 0.00000 -0.00749 -0.00749 -1.03723 D82 1.08008 -0.00016 0.00000 -0.00779 -0.00779 1.07229 D83 -1.09026 -0.00006 0.00000 -0.00331 -0.00330 -1.09356 D84 1.02019 -0.00006 0.00000 -0.00404 -0.00403 1.01616 D85 3.13001 -0.00007 0.00000 -0.00434 -0.00433 3.12568 D86 -0.99467 -0.00011 0.00000 0.00675 0.00675 -0.98792 D87 1.07179 -0.00013 0.00000 0.00455 0.00454 1.07633 D88 -3.10361 -0.00016 0.00000 0.00497 0.00497 -3.09864 D89 3.12432 0.00034 0.00000 0.01484 0.01484 3.13916 D90 -1.09240 0.00032 0.00000 0.01264 0.01264 -1.07977 D91 1.01538 0.00029 0.00000 0.01306 0.01306 1.02844 D92 1.08219 0.00001 0.00000 0.00744 0.00744 1.08964 D93 -3.13453 -0.00001 0.00000 0.00523 0.00524 -3.12929 D94 -1.02674 -0.00005 0.00000 0.00566 0.00566 -1.02108 Item Value Threshold Converged? Maximum Force 0.002051 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.717520 0.001800 NO RMS Displacement 0.193892 0.001200 NO Predicted change in Energy=-1.368723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228589 -0.127371 -0.276692 2 6 0 0.680741 0.007909 1.182315 3 6 0 2.195539 -0.133213 1.366170 4 1 0 2.485235 -0.029450 2.418845 5 1 0 2.546791 -1.113189 1.019098 6 1 0 2.735162 0.631770 0.794000 7 1 0 0.356691 0.984384 1.571315 8 1 0 0.167227 -0.747491 1.795486 9 6 0 -1.287396 0.018473 -0.462519 10 1 0 -1.816978 -0.804066 0.045317 11 1 0 -1.608031 0.949919 0.026768 12 6 0 -1.682604 0.045730 -1.940890 13 6 0 -3.081793 0.075063 -2.284411 14 1 0 -3.286773 -0.075999 -3.341822 15 6 0 -4.021160 1.031827 -1.617690 16 1 0 -3.729583 2.053902 -1.906884 17 1 0 -5.058246 0.880373 -1.924016 18 1 0 -3.968582 0.976091 -0.528240 19 1 0 -1.154518 -0.734370 -2.504422 20 1 0 0.715513 0.633091 -0.903063 21 1 0 0.549492 -1.107256 -0.663941 22 1 0 -1.170562 1.089700 -2.399150 23 8 0 -0.192230 2.093574 -2.823337 24 6 0 -0.546608 3.430775 -2.754217 25 6 0 -1.173082 3.792410 -1.381336 26 1 0 -1.438996 4.856035 -1.297945 27 1 0 -2.083491 3.203574 -1.212491 28 1 0 -0.470840 3.548786 -0.573741 29 6 0 0.734812 4.284626 -2.943229 30 1 0 1.202086 4.043980 -3.906735 31 1 0 0.537845 5.366264 -2.917165 32 1 0 1.458647 4.048731 -2.151918 33 6 0 -1.557388 3.804388 -3.873656 34 1 0 -1.133855 3.559197 -4.856633 35 1 0 -2.481530 3.223194 -3.757649 36 1 0 -1.826971 4.870505 -3.873805 37 35 0 -4.106354 -1.997461 -1.725326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533442 0.000000 3 C 2.562796 1.532427 0.000000 4 H 3.516811 2.187830 1.096729 0.000000 5 H 2.832838 2.183035 1.097356 1.771319 0.000000 6 H 2.829414 2.181888 1.097165 1.771947 1.769473 7 H 2.160450 1.099925 2.161590 2.505367 3.082417 8 H 2.163848 1.100139 2.162337 2.505458 2.529593 9 C 1.534280 2.564986 3.936744 4.747347 4.263431 10 H 2.178520 2.861934 4.277264 4.974203 4.481772 11 H 2.150771 2.731511 4.175443 4.841077 4.743805 12 C 2.540114 3.916789 5.099869 6.031900 5.290785 13 C 3.876925 5.116577 6.420308 7.288576 6.633707 14 H 4.664271 6.017975 7.226632 8.154969 7.356891 15 C 4.604604 5.567433 6.993431 7.730012 7.395385 16 H 4.804436 5.760226 7.113609 7.853423 7.614769 17 H 5.628485 6.583803 8.029326 8.751704 8.394808 18 H 4.347085 5.047730 6.543373 7.165764 7.014943 19 H 2.691507 4.184636 5.154198 6.163057 5.124293 20 H 1.098971 2.177352 2.815514 3.821773 3.177700 21 H 1.101415 2.160898 2.789190 3.796358 2.611869 22 H 2.818459 4.174264 5.196516 6.150643 5.509614 23 O 3.405156 4.599709 5.311496 6.257517 5.705250 24 C 4.404482 5.358982 6.099096 6.922846 6.667431 25 C 4.306924 4.932688 5.857209 6.513928 6.607907 26 H 5.353330 5.843741 6.723091 7.285745 7.542336 27 H 4.161325 4.856784 6.007806 6.671754 6.712223 28 H 3.753874 4.116757 4.942666 5.522474 5.777305 29 C 5.179999 5.942503 6.342077 7.101201 6.936836 30 H 5.614720 6.516142 6.799957 7.632317 7.257303 31 H 6.103095 6.748195 7.165135 7.834479 7.843044 32 H 4.740183 5.296271 5.514399 6.211063 6.155064 33 C 5.620195 6.707109 7.552810 8.404563 8.060142 34 H 6.035138 7.236940 7.965050 8.883061 8.360775 35 H 5.539684 6.688891 7.706748 8.567236 8.179581 36 H 6.491788 7.449685 8.287045 9.066538 8.881153 37 Br 4.938371 5.949131 7.262687 8.030956 7.251078 6 7 8 9 10 6 H 0.000000 7 H 2.526990 0.000000 8 H 3.082147 1.756571 0.000000 9 C 4.258632 2.787919 2.793066 0.000000 10 H 4.831576 3.201884 2.646386 1.102236 0.000000 11 H 4.421899 2.499390 3.026732 1.099909 1.766484 12 C 5.228740 4.168379 4.244005 1.530527 2.164538 13 C 6.604809 5.245633 5.279989 2.557802 2.792894 14 H 7.339595 6.207911 6.226793 3.506681 3.763388 15 C 7.184996 5.416418 5.688438 3.136043 3.315798 16 H 7.149137 5.471689 6.061393 3.491910 3.954381 17 H 8.257519 6.445906 6.617417 4.134991 4.149871 18 H 6.841568 4.807930 5.047311 2.847825 2.850847 19 H 5.279728 4.674345 4.498488 2.180320 2.635314 20 H 2.637993 2.524819 3.080389 2.140906 3.062410 21 H 3.150707 3.067328 2.514824 2.163792 2.489006 22 H 5.065627 4.255371 4.770736 2.216239 3.159054 23 O 4.877665 4.565587 5.434555 3.328498 4.389226 24 C 5.585184 5.050842 6.218301 4.176656 5.233079 25 C 5.476868 4.352397 5.700818 3.885857 4.855670 26 H 6.296367 5.142648 6.599150 4.911510 5.829578 27 H 5.818899 4.316117 5.452025 3.367654 4.208835 28 H 4.545123 3.444159 4.947562 3.625224 4.598113 29 C 5.595679 5.604969 6.935400 5.333226 6.429450 30 H 6.007529 6.331260 7.519605 5.853619 6.945287 31 H 6.404403 6.275360 7.728160 6.160817 7.238403 32 H 4.688660 4.946412 6.344565 5.161182 6.253574 33 C 7.090733 6.423693 7.472153 5.103127 6.055047 34 H 7.447735 7.083072 8.030633 5.645222 6.598018 35 H 7.392351 6.439381 7.322538 4.749113 5.578800 36 H 7.782565 7.037020 8.226759 5.955689 6.896403 37 Br 7.750238 6.299049 5.676445 3.688522 3.130593 11 12 13 14 15 11 H 0.000000 12 C 2.166748 0.000000 13 C 2.877307 1.441040 0.000000 14 H 3.901035 2.133257 1.087637 0.000000 15 C 2.921325 2.558454 1.497439 2.176978 0.000000 16 H 3.075512 2.867758 2.116120 2.606071 1.101493 17 H 3.964136 3.477337 2.164434 2.462303 1.091935 18 H 2.425060 2.843738 2.163881 3.080260 1.092141 19 H 3.073991 1.097724 2.101898 2.383527 3.481864 20 H 2.522662 2.678254 4.079099 4.740110 4.806844 21 H 3.060058 2.818196 4.148498 4.790769 5.135774 22 H 2.469007 1.249825 2.166901 2.593421 2.956338 23 O 3.381648 2.682088 3.565727 3.814718 4.152300 24 C 3.874938 3.662038 4.231866 4.489015 4.372546 25 C 3.201826 3.822346 4.275207 4.824498 3.973440 26 H 4.128097 4.859194 5.150689 5.649485 4.625405 27 H 2.615490 3.265464 3.454447 4.091153 2.938576 28 H 2.899643 3.950807 4.670142 5.360114 4.475453 29 C 5.042823 4.981649 5.720222 5.945340 5.912446 30 H 5.739549 5.307730 6.061012 6.119086 6.449426 31 H 5.725001 5.847358 6.441970 6.665303 6.423434 32 H 4.873789 5.092741 6.035163 6.399084 6.278167 33 C 4.833619 4.228331 4.330979 4.281475 4.341273 34 H 5.557048 4.598602 4.748682 4.488247 5.021442 35 H 4.500288 3.746355 3.527248 3.421404 3.428115 36 H 5.534745 5.199564 5.205480 5.184779 4.963866 37 Br 4.242463 3.177366 2.378583 2.641361 3.032397 16 17 18 19 20 16 H 0.000000 17 H 1.772797 0.000000 18 H 1.766199 1.773336 0.000000 19 H 3.842196 4.264195 3.840563 0.000000 20 H 4.773389 5.868542 4.711569 2.816259 0.000000 21 H 5.463361 6.081545 4.977122 2.535757 1.764525 22 H 2.778597 3.922201 3.367807 1.827175 2.450315 23 O 3.654357 5.094973 4.558188 3.004159 2.577685 24 C 3.570026 5.248683 4.763440 4.216680 3.584237 25 C 3.135970 4.885588 4.058848 4.664054 3.711715 26 H 3.670088 5.412655 4.695234 5.726181 4.757216 27 H 2.124511 3.840924 2.997240 4.247290 3.812814 28 H 3.825095 5.476127 4.342238 4.747670 3.164991 29 C 5.097152 6.796121 6.237026 5.380747 4.182864 30 H 5.681653 7.289126 6.896520 5.509328 4.570882 31 H 5.495758 7.240567 6.729671 6.344461 5.146951 32 H 5.563912 7.249850 6.444553 5.461771 3.711938 33 C 3.413331 4.960542 5.000494 4.757881 4.903838 34 H 4.207700 5.583654 5.783001 4.895717 5.254805 35 H 2.519962 3.935796 4.205934 4.358194 5.007832 36 H 3.927081 5.492174 5.562892 5.808789 5.765866 37 Br 4.072894 3.037681 3.208428 3.303895 5.553946 21 22 23 24 25 21 H 0.000000 22 H 3.285749 0.000000 23 O 3.931724 1.464525 0.000000 24 C 5.115116 2.448679 1.385088 0.000000 25 C 5.242961 2.888008 2.434642 1.551790 0.000000 26 H 6.317981 3.933191 3.392998 2.224511 1.099529 27 H 5.081020 2.590379 2.720991 2.188733 1.097307 28 H 4.767383 3.141470 2.693687 2.184981 1.097590 29 C 5.856780 3.759524 2.382118 1.551394 2.514328 30 H 6.121831 4.077995 2.630960 2.182258 3.475968 31 H 6.854460 4.634220 3.354447 2.224569 2.786227 32 H 5.442870 3.966072 2.645531 2.183043 2.754177 33 C 6.234217 3.113413 2.427696 1.553836 2.521804 34 H 6.495237 3.484105 2.677498 2.186665 3.483334 35 H 6.124616 2.848852 2.718433 2.189496 2.771806 36 H 7.189188 4.110958 3.389278 2.228369 2.793253 37 Br 4.857562 4.313175 5.767371 6.572379 6.499617 26 27 28 29 30 26 H 0.000000 27 H 1.775755 0.000000 28 H 1.780645 1.768563 0.000000 29 C 2.785482 3.479506 2.758537 0.000000 30 H 3.800070 4.331311 3.762014 1.097543 0.000000 31 H 2.605784 3.801914 3.132461 1.099735 1.780141 32 H 3.126875 3.760792 2.542343 1.098069 1.773480 33 C 2.784648 2.778410 3.483583 2.520020 2.770053 34 H 3.799889 3.782598 4.333919 2.771151 2.567867 35 H 3.131005 2.576170 3.779703 3.483501 3.776897 36 H 2.604954 3.150723 3.804793 2.787823 3.139971 37 Br 7.366673 5.604082 6.730822 8.024013 8.332892 31 32 33 34 35 31 H 0.000000 32 H 1.780274 0.000000 33 C 2.782863 3.481458 0.000000 34 H 3.133944 3.778385 1.098063 0.000000 35 H 3.796813 4.334153 1.097855 1.771128 0.000000 36 H 2.598709 3.799407 1.099673 1.779295 1.776394 37 Br 8.787122 8.228466 6.691339 7.036852 5.833149 36 37 36 H 0.000000 37 Br 7.548544 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586313 2.293968 -0.349992 2 6 0 -0.907658 3.478623 0.569123 3 6 0 -1.777077 4.549370 -0.098666 4 1 0 -1.989819 5.380010 0.585141 5 1 0 -1.281273 4.965912 -0.984590 6 1 0 -2.737294 4.130611 -0.424849 7 1 0 -1.416347 3.107764 1.471084 8 1 0 0.030427 3.935854 0.917320 9 6 0 0.280199 1.219053 0.319133 10 1 0 1.274156 1.626504 0.566030 11 1 0 -0.191420 0.938206 1.272285 12 6 0 0.440365 -0.019368 -0.565837 13 6 0 1.310975 -1.079451 -0.124411 14 1 0 1.504168 -1.842405 -0.875099 15 6 0 1.232010 -1.612869 1.272569 16 1 0 0.253094 -2.102489 1.396195 17 1 0 2.005835 -2.354678 1.480500 18 1 0 1.296303 -0.823113 2.024183 19 1 0 0.658496 0.263545 -1.603805 20 1 0 -1.511610 1.810050 -0.692610 21 1 0 -0.072904 2.665722 -1.250728 22 1 0 -0.707350 -0.504337 -0.663917 23 8 0 -2.126388 -0.676397 -0.982598 24 6 0 -2.905117 -1.444405 -0.132765 25 6 0 -2.700414 -1.049252 1.353843 26 1 0 -3.328744 -1.631697 2.042990 27 1 0 -1.653163 -1.198316 1.645605 28 1 0 -2.931156 0.014693 1.493426 29 6 0 -4.395608 -1.213225 -0.495827 30 1 0 -4.567201 -1.480442 -1.546422 31 1 0 -5.085414 -1.802293 0.125932 32 1 0 -4.647097 -0.151178 -0.375139 33 6 0 -2.588161 -2.957294 -0.291232 34 1 0 -2.728850 -3.261048 -1.337025 35 1 0 -1.540490 -3.153423 -0.028166 36 1 0 -3.220306 -3.599275 0.339270 37 35 0 3.576568 -0.357540 -0.184356 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5185938 0.2646950 0.1895119 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1138.2614291391 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999893 -0.005273 -0.001224 -0.013566 Ang= -1.67 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= 20295603. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1079. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 2593 942. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1079. Iteration 1 A^-1*A deviation from orthogonality is 1.02D-14 for 1985 1956. Error on total polarization charges = 0.01039 SCF Done: E(RB3LYP) = -3080.64282765 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0068 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 -0.000012334 -0.000063493 -0.000158891 2 6 0.000104390 -0.000081222 -0.000079320 3 6 0.000007926 -0.000062166 -0.000005447 4 1 0.000040001 -0.000000822 -0.000051886 5 1 0.000026127 -0.000024187 -0.000018880 6 1 0.000037795 -0.000024852 -0.000031688 7 1 0.000082443 0.000020342 -0.000025943 8 1 -0.000054796 0.000069707 -0.000032835 9 6 -0.000688032 0.000276609 -0.000038753 10 1 0.000435379 0.000164862 0.000060835 11 1 -0.000424286 -0.000752679 -0.000127467 12 6 -0.000262881 0.000210147 0.000949744 13 6 0.002462356 -0.003529138 -0.002825789 14 1 -0.000216042 0.000098468 -0.000044078 15 6 -0.002621411 0.005272627 0.001836335 16 1 -0.000668229 -0.000693514 -0.000127823 17 1 0.000210280 -0.000976970 -0.000537314 18 1 0.000104465 -0.000558537 0.000794823 19 1 -0.000382761 -0.000047713 -0.000239100 20 1 0.000053927 -0.000520520 0.001076604 21 1 0.000119739 0.000234749 -0.000191390 22 1 0.000844318 0.000720836 -0.000397757 23 8 -0.000150818 -0.000441836 -0.001202229 24 6 0.000524644 -0.000344558 0.000930219 25 6 -0.000447103 0.000133378 0.000237813 26 1 0.000250177 0.000105412 0.000117633 27 1 0.000839992 0.001152093 -0.000090764 28 1 0.000180722 0.000640869 -0.000249399 29 6 -0.000333229 0.000351310 0.000041648 30 1 -0.000026196 -0.000094079 0.000148394 31 1 -0.000017857 0.000011109 -0.000044329 32 1 -0.000316219 -0.000142137 -0.000465128 33 6 0.000226189 -0.000253372 -0.000017280 34 1 -0.000026676 -0.000029864 0.000452758 35 1 -0.000032081 0.000089870 -0.000017986 36 1 0.000023012 -0.000027411 0.000038246 37 35 0.000107065 -0.000883321 0.000336422 ------------------------------------------------------------------- Cartesian Forces: Max 0.005272627 RMS 0.000855493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006663378 RMS 0.000955144 Search for a saddle point. Step number 55 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 18 20 22 23 24 26 27 30 31 32 33 34 35 36 38 39 41 42 43 46 47 48 49 50 51 52 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 --- -0.03121 -0.00067 0.00090 0.00172 0.00224 Eigenvalues --- 0.00338 0.00373 0.00481 0.00679 0.00697 Eigenvalues --- 0.01433 0.01946 0.02225 0.02759 0.03195 Eigenvalues --- 0.03335 0.03419 0.03616 0.03806 0.03986 Eigenvalues --- 0.04032 0.04114 0.04189 0.04478 0.04536 Eigenvalues --- 0.04580 0.04606 0.04634 0.04718 0.04724 Eigenvalues --- 0.04829 0.04866 0.04886 0.05351 0.06034 Eigenvalues --- 0.06378 0.06641 0.06777 0.06937 0.07170 Eigenvalues --- 0.07472 0.07597 0.07771 0.08623 0.09779 Eigenvalues --- 0.10032 0.11255 0.11500 0.11767 0.11975 Eigenvalues --- 0.12286 0.12409 0.12495 0.12560 0.12858 Eigenvalues --- 0.13340 0.13591 0.13659 0.14222 0.14449 Eigenvalues --- 0.14597 0.15703 0.16126 0.16325 0.17412 Eigenvalues --- 0.17669 0.18143 0.18562 0.20259 0.21896 Eigenvalues --- 0.22844 0.24319 0.24498 0.25710 0.27877 Eigenvalues --- 0.28466 0.29561 0.31390 0.31946 0.32299 Eigenvalues --- 0.32460 0.32629 0.32709 0.32745 0.32928 Eigenvalues --- 0.33001 0.33076 0.33141 0.33269 0.33330 Eigenvalues --- 0.33428 0.33453 0.33513 0.33622 0.33785 Eigenvalues --- 0.33833 0.33939 0.34055 0.34202 0.34292 Eigenvalues --- 0.34481 0.38626 0.44616 0.73277 1.61520 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D62 1 0.70567 -0.40164 -0.40039 0.12092 0.10515 R14 D61 A44 D44 D52 1 0.10281 0.10008 0.09223 0.08754 0.08580 RFO step: Lambda0=7.893528738D-06 Lambda=-1.64320496D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13048756 RMS(Int)= 0.00630452 Iteration 2 RMS(Cart)= 0.00824056 RMS(Int)= 0.00029825 Iteration 3 RMS(Cart)= 0.00004703 RMS(Int)= 0.00029583 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00029583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89778 -0.00024 0.00000 -0.00034 -0.00033 2.89745 R2 2.89937 0.00054 0.00000 -0.00005 -0.00005 2.89932 R3 2.07675 -0.00095 0.00000 -0.00051 -0.00051 2.07624 R4 2.08137 -0.00011 0.00000 -0.00064 -0.00064 2.08073 R5 2.89587 0.00017 0.00000 -0.00011 -0.00011 2.89576 R6 2.07856 -0.00001 0.00000 -0.00010 -0.00010 2.07846 R7 2.07896 -0.00003 0.00000 -0.00010 -0.00010 2.07886 R8 2.07252 -0.00003 0.00000 -0.00005 -0.00005 2.07246 R9 2.07370 0.00003 0.00000 0.00010 0.00010 2.07381 R10 2.07334 0.00001 0.00000 -0.00003 -0.00003 2.07331 R11 2.08292 -0.00030 0.00000 -0.00260 -0.00260 2.08032 R12 2.07853 -0.00057 0.00000 -0.00025 -0.00025 2.07828 R13 2.89228 0.00025 0.00000 -0.00015 -0.00014 2.89213 R14 2.72317 0.00072 0.00000 0.00483 0.00483 2.72800 R15 2.07440 -0.00002 0.00000 0.00066 0.00066 2.07506 R16 2.36183 0.00240 0.00000 -0.00480 -0.00479 2.35704 R17 2.05534 0.00008 0.00000 0.00080 0.00080 2.05614 R18 2.82975 0.00399 0.00000 0.02087 0.02030 2.85005 R19 4.49487 0.00031 0.00000 -0.00576 -0.00507 4.48981 R20 2.08152 -0.00078 0.00000 -0.00070 -0.00070 2.08082 R21 2.06346 0.00009 0.00000 -0.00039 -0.00039 2.06307 R22 2.06385 0.00093 0.00000 0.00173 0.00247 2.06631 R23 6.06305 0.00064 0.00000 0.14564 0.14515 6.20820 R24 2.76755 0.00134 0.00000 0.01371 0.01371 2.78126 R25 2.61744 0.00137 0.00000 -0.00199 -0.00199 2.61545 R26 2.93246 0.00015 0.00000 -0.00074 -0.00074 2.93171 R27 2.93171 -0.00045 0.00000 -0.00019 -0.00019 2.93152 R28 2.93632 -0.00052 0.00000 0.00046 0.00046 2.93678 R29 2.07781 0.00005 0.00000 0.00012 0.00012 2.07793 R30 2.07361 -0.00133 0.00000 -0.00235 -0.00235 2.07126 R31 2.07414 -0.00021 0.00000 -0.00059 -0.00059 2.07355 R32 2.07406 -0.00012 0.00000 -0.00120 -0.00120 2.07285 R33 2.07820 0.00001 0.00000 -0.00010 -0.00010 2.07809 R34 2.07505 -0.00051 0.00000 -0.00032 -0.00032 2.07473 R35 2.07504 -0.00040 0.00000 -0.00092 -0.00092 2.07412 R36 2.07464 -0.00003 0.00000 0.00028 0.00028 2.07493 R37 2.07808 -0.00003 0.00000 -0.00020 -0.00020 2.07788 A1 1.98035 0.00096 0.00000 0.00020 0.00017 1.98052 A2 1.92901 -0.00068 0.00000 -0.00243 -0.00242 1.92659 A3 1.90403 -0.00027 0.00000 -0.00041 -0.00041 1.90363 A4 1.87861 0.00025 0.00000 0.00457 0.00458 1.88319 A5 1.90696 -0.00041 0.00000 -0.00277 -0.00277 1.90419 A6 1.86099 0.00012 0.00000 0.00091 0.00091 1.86190 A7 1.97958 -0.00050 0.00000 -0.00020 -0.00019 1.97940 A8 1.90492 0.00015 0.00000 0.00058 0.00057 1.90550 A9 1.90932 0.00014 0.00000 -0.00134 -0.00135 1.90797 A10 1.90768 0.00020 0.00000 0.00128 0.00127 1.90895 A11 1.90848 0.00012 0.00000 -0.00060 -0.00061 1.90787 A12 1.84933 -0.00008 0.00000 0.00033 0.00034 1.84966 A13 1.94717 0.00005 0.00000 -0.00018 -0.00018 1.94699 A14 1.93981 -0.00001 0.00000 -0.00063 -0.00063 1.93919 A15 1.93842 0.00003 0.00000 0.00063 0.00063 1.93905 A16 1.87918 -0.00002 0.00000 -0.00035 -0.00036 1.87882 A17 1.88039 -0.00003 0.00000 0.00047 0.00047 1.88086 A18 1.87579 -0.00003 0.00000 0.00007 0.00007 1.87586 A19 1.92623 -0.00052 0.00000 -0.00076 -0.00078 1.92544 A20 1.89089 0.00053 0.00000 0.00202 0.00201 1.89290 A21 1.95392 0.00009 0.00000 -0.00153 -0.00150 1.95242 A22 1.86182 -0.00013 0.00000 0.00193 0.00194 1.86376 A23 1.91161 -0.00006 0.00000 -0.00504 -0.00505 1.90656 A24 1.91700 0.00008 0.00000 0.00368 0.00367 1.92067 A25 2.07298 -0.00114 0.00000 -0.00467 -0.00515 2.06783 A26 1.93798 0.00044 0.00000 -0.00305 -0.00319 1.93479 A27 1.83719 0.00074 0.00000 -0.00176 -0.00182 1.83537 A28 1.93820 -0.00042 0.00000 -0.01555 -0.01542 1.92278 A29 1.86856 0.00149 0.00000 0.02749 0.02761 1.89618 A30 1.78061 -0.00094 0.00000 0.00159 0.00172 1.78233 A31 1.99536 -0.00039 0.00000 0.00525 0.00515 2.00051 A32 2.11293 0.00145 0.00000 -0.00034 -0.00083 2.11210 A33 1.92247 -0.00119 0.00000 -0.01579 -0.01503 1.90743 A34 1.98601 -0.00050 0.00000 -0.00811 -0.00750 1.97851 A35 1.59712 0.00052 0.00000 0.01705 0.01697 1.61409 A36 1.75367 -0.00032 0.00000 0.00530 0.00468 1.75835 A37 1.88590 0.00059 0.00000 -0.00052 0.00036 1.88626 A38 1.96306 -0.00106 0.00000 -0.01303 -0.01385 1.94921 A39 1.96204 -0.00082 0.00000 -0.00598 -0.00616 1.95588 A40 1.88227 0.00011 0.00000 0.00449 0.00442 1.88669 A41 1.87183 0.00047 0.00000 0.01344 0.01318 1.88502 A42 1.89493 0.00081 0.00000 0.00329 0.00354 1.89847 A43 1.23772 0.00073 0.00000 -0.05678 -0.05710 1.18061 A44 2.06735 0.00665 0.00000 0.04662 0.04662 2.11397 A45 1.95242 0.00171 0.00000 0.01614 0.01615 1.96857 A46 1.89014 -0.00032 0.00000 0.00141 0.00138 1.89151 A47 1.94187 -0.00075 0.00000 -0.00862 -0.00863 1.93324 A48 1.88913 -0.00118 0.00000 -0.00428 -0.00431 1.88482 A49 1.89518 0.00009 0.00000 -0.00152 -0.00152 1.89366 A50 1.89357 0.00040 0.00000 -0.00359 -0.00361 1.88996 A51 1.97161 -0.00021 0.00000 -0.00477 -0.00478 1.96683 A52 1.92413 0.00064 0.00000 0.00781 0.00781 1.93194 A53 1.91871 -0.00018 0.00000 -0.00331 -0.00333 1.91538 A54 1.88260 -0.00022 0.00000 -0.00308 -0.00307 1.87953 A55 1.88982 -0.00020 0.00000 -0.00186 -0.00188 1.88794 A56 1.87392 0.00018 0.00000 0.00561 0.00560 1.87952 A57 1.91552 -0.00008 0.00000 -0.01196 -0.01195 1.90357 A58 1.97197 0.00009 0.00000 0.00150 0.00147 1.97344 A59 1.91606 -0.00018 0.00000 0.01211 0.01210 1.92816 A60 1.88884 0.00005 0.00000 0.00303 0.00302 1.89186 A61 1.88061 -0.00002 0.00000 -0.00387 -0.00382 1.87679 A62 1.88838 0.00014 0.00000 -0.00106 -0.00110 1.88728 A63 1.91807 -0.00029 0.00000 0.00152 0.00151 1.91958 A64 1.92214 0.00015 0.00000 -0.00553 -0.00553 1.91661 A65 1.97434 -0.00003 0.00000 0.00287 0.00287 1.97720 A66 1.87660 0.00007 0.00000 -0.00093 -0.00093 1.87567 A67 1.88695 0.00015 0.00000 0.00244 0.00243 1.88939 A68 1.88272 -0.00004 0.00000 -0.00045 -0.00045 1.88227 A69 0.74019 0.00061 0.00000 -0.01909 -0.01944 0.72075 A70 2.88186 0.00149 0.00000 0.00422 0.00418 2.88603 A71 2.97214 -0.00666 0.00000 -0.05105 -0.05081 2.92133 D1 -3.13820 -0.00033 0.00000 0.00067 0.00068 -3.13752 D2 -1.00680 -0.00030 0.00000 0.00260 0.00260 -1.00420 D3 1.00934 -0.00024 0.00000 0.00258 0.00258 1.01192 D4 -1.02617 0.00017 0.00000 0.00495 0.00495 -1.02122 D5 1.10523 0.00019 0.00000 0.00688 0.00687 1.11210 D6 3.12137 0.00026 0.00000 0.00685 0.00685 3.12822 D7 1.01465 -0.00025 0.00000 0.00441 0.00441 1.01906 D8 -3.13714 -0.00022 0.00000 0.00633 0.00633 -3.13081 D9 -1.12100 -0.00016 0.00000 0.00631 0.00631 -1.11469 D10 -1.12675 0.00009 0.00000 -0.00386 -0.00386 -1.13061 D11 0.90577 -0.00005 0.00000 -0.00079 -0.00079 0.90498 D12 3.02229 0.00047 0.00000 0.00420 0.00420 3.02649 D13 3.01630 0.00015 0.00000 -0.00418 -0.00418 3.01212 D14 -1.23437 0.00001 0.00000 -0.00112 -0.00112 -1.23548 D15 0.88215 0.00053 0.00000 0.00388 0.00387 0.88603 D16 1.00196 0.00009 0.00000 -0.00628 -0.00627 0.99568 D17 3.03448 -0.00005 0.00000 -0.00321 -0.00321 3.03127 D18 -1.13219 0.00047 0.00000 0.00178 0.00178 -1.13041 D19 3.13947 0.00002 0.00000 -0.00533 -0.00533 3.13414 D20 -1.04613 0.00003 0.00000 -0.00633 -0.00633 -1.05246 D21 1.04130 0.00001 0.00000 -0.00624 -0.00624 1.03506 D22 1.00961 0.00003 0.00000 -0.00687 -0.00687 1.00274 D23 3.10719 0.00003 0.00000 -0.00787 -0.00787 3.09933 D24 -1.08856 0.00001 0.00000 -0.00778 -0.00778 -1.09634 D25 -1.00760 -0.00006 0.00000 -0.00764 -0.00764 -1.01524 D26 1.08999 -0.00006 0.00000 -0.00864 -0.00864 1.08134 D27 -3.10577 -0.00008 0.00000 -0.00855 -0.00855 -3.11432 D28 3.05957 -0.00157 0.00000 -0.09475 -0.09467 2.96490 D29 0.78083 -0.00028 0.00000 -0.06363 -0.06362 0.71721 D30 -1.13292 0.00024 0.00000 -0.06327 -0.06333 -1.19625 D31 0.91711 -0.00093 0.00000 -0.08918 -0.08911 0.82800 D32 -1.36163 0.00036 0.00000 -0.05806 -0.05806 -1.41969 D33 3.00780 0.00088 0.00000 -0.05769 -0.05777 2.95004 D34 -1.12223 -0.00079 0.00000 -0.09070 -0.09062 -1.21286 D35 2.88222 0.00050 0.00000 -0.05958 -0.05958 2.82264 D36 0.96846 0.00102 0.00000 -0.05922 -0.05928 0.90918 D37 -2.97008 0.00097 0.00000 0.08578 0.08574 -2.88435 D38 0.83301 0.00035 0.00000 0.09356 0.09324 0.92625 D39 -1.20136 0.00077 0.00000 0.10009 0.10022 -1.10114 D40 -0.69144 0.00007 0.00000 0.06027 0.06035 -0.63110 D41 3.11165 -0.00056 0.00000 0.06806 0.06785 -3.10369 D42 1.07728 -0.00013 0.00000 0.07459 0.07483 1.15211 D43 1.23859 -0.00045 0.00000 0.06926 0.06934 1.30793 D44 -1.24150 -0.00107 0.00000 0.07704 0.07684 -1.16466 D45 3.00732 -0.00065 0.00000 0.08357 0.08382 3.09114 D46 -1.47872 -0.00018 0.00000 0.02145 0.02098 -1.45774 D47 0.79001 0.00233 0.00000 0.05208 0.05275 0.84276 D48 2.83515 -0.00015 0.00000 0.02875 0.02855 2.86369 D49 1.14628 0.00080 0.00000 0.12760 0.12780 1.27408 D50 -3.06126 0.00068 0.00000 0.12499 0.12523 -2.93603 D51 -0.91587 0.00032 0.00000 0.11490 0.11497 -0.80090 D52 -1.33706 0.00014 0.00000 0.13074 0.13086 -1.20620 D53 0.73859 0.00003 0.00000 0.12813 0.12829 0.86688 D54 2.88398 -0.00033 0.00000 0.11804 0.11803 3.00201 D55 -3.01886 -0.00017 0.00000 0.11113 0.11155 -2.90731 D56 -0.94322 -0.00029 0.00000 0.10852 0.10897 -0.83424 D57 1.20217 -0.00065 0.00000 0.09843 0.09872 1.30089 D58 1.79790 0.00101 0.00000 -0.02400 -0.02304 1.77486 D59 -2.44930 0.00055 0.00000 -0.01445 -0.01365 -2.46295 D60 -0.45030 0.00011 0.00000 -0.01847 -0.01700 -0.46730 D61 -0.80318 0.00050 0.00000 -0.03252 -0.03056 -0.83374 D62 -2.87361 -0.00006 0.00000 -0.03701 -0.03584 -2.90945 D63 1.38002 -0.00085 0.00000 -0.05106 -0.05000 1.33002 D64 0.66993 0.00042 0.00000 0.05023 0.05096 0.72089 D65 0.84168 0.00227 0.00000 0.07693 0.07689 0.91857 D66 2.92215 0.00165 0.00000 0.08229 0.08232 3.00447 D67 -1.28142 0.00149 0.00000 0.07365 0.07367 -1.20776 D68 3.11729 -0.00031 0.00000 -0.08006 -0.08006 3.03724 D69 -1.05828 -0.00028 0.00000 -0.08170 -0.08171 -1.13999 D70 1.00429 0.00021 0.00000 -0.07209 -0.07210 0.93219 D71 1.03623 -0.00019 0.00000 -0.08877 -0.08876 0.94747 D72 -3.13934 -0.00016 0.00000 -0.09041 -0.09041 3.05343 D73 -1.07678 0.00034 0.00000 -0.08079 -0.08080 -1.15757 D74 -1.01613 -0.00006 0.00000 -0.08131 -0.08130 -1.09743 D75 1.09148 -0.00003 0.00000 -0.08295 -0.08295 1.00853 D76 -3.12913 0.00046 0.00000 -0.07334 -0.07334 3.08071 D77 1.01627 -0.00075 0.00000 -0.17248 -0.17250 0.84378 D78 3.12600 -0.00068 0.00000 -0.17608 -0.17609 2.94990 D79 -1.04767 -0.00057 0.00000 -0.16784 -0.16782 -1.21549 D80 3.13623 0.00044 0.00000 -0.15470 -0.15472 2.98151 D81 -1.03723 0.00050 0.00000 -0.15830 -0.15832 -1.19555 D82 1.07229 0.00062 0.00000 -0.15006 -0.15004 0.92225 D83 -1.09356 0.00011 0.00000 -0.16082 -0.16082 -1.25439 D84 1.01616 0.00018 0.00000 -0.16442 -0.16442 0.85174 D85 3.12568 0.00029 0.00000 -0.15618 -0.15614 2.96954 D86 -0.98792 0.00079 0.00000 -0.03234 -0.03235 -1.02028 D87 1.07633 0.00078 0.00000 -0.03592 -0.03594 1.04040 D88 -3.09864 0.00082 0.00000 -0.03851 -0.03852 -3.13717 D89 3.13916 -0.00094 0.00000 -0.04594 -0.04593 3.09323 D90 -1.07977 -0.00094 0.00000 -0.04952 -0.04952 -1.12928 D91 1.02844 -0.00091 0.00000 -0.05210 -0.05210 0.97634 D92 1.08964 0.00020 0.00000 -0.03803 -0.03801 1.05162 D93 -3.12929 0.00019 0.00000 -0.04161 -0.04159 3.11230 D94 -1.02108 0.00023 0.00000 -0.04419 -0.04418 -1.06527 Item Value Threshold Converged? Maximum Force 0.006663 0.000450 NO RMS Force 0.000955 0.000300 NO Maximum Displacement 0.612237 0.001800 NO RMS Displacement 0.131090 0.001200 NO Predicted change in Energy=-1.273818D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215038 -0.151603 -0.255699 2 6 0 0.645986 -0.045075 1.211897 3 6 0 2.156365 -0.203965 1.416012 4 1 0 2.431507 -0.115225 2.473923 5 1 0 2.501849 -1.184099 1.063463 6 1 0 2.712678 0.561039 0.860119 7 1 0 0.323782 0.926874 1.613417 8 1 0 0.116817 -0.807288 1.802829 9 6 0 -1.296301 0.012931 -0.462374 10 1 0 -1.840318 -0.813765 0.019821 11 1 0 -1.617288 0.938559 0.037314 12 6 0 -1.666576 0.062424 -1.946533 13 6 0 -3.061672 -0.008934 -2.310656 14 1 0 -3.245509 -0.221335 -3.361830 15 6 0 -4.071966 0.933137 -1.705331 16 1 0 -3.918103 1.929530 -2.148047 17 1 0 -5.095322 0.620293 -1.921530 18 1 0 -3.952717 1.022545 -0.622090 19 1 0 -1.087815 -0.674807 -2.518630 20 1 0 0.723629 0.611895 -0.860302 21 1 0 0.528643 -1.129590 -0.652637 22 1 0 -1.200457 1.141722 -2.363169 23 8 0 -0.232370 2.160529 -2.800172 24 6 0 -0.537526 3.509212 -2.741128 25 6 0 -1.029217 3.953255 -1.338311 26 1 0 -1.170995 5.041082 -1.263236 27 1 0 -1.984683 3.475194 -1.093579 28 1 0 -0.299879 3.649858 -0.576713 29 6 0 0.744286 4.315808 -3.077101 30 1 0 1.199222 3.903394 -3.986029 31 1 0 0.549603 5.385614 -3.241147 32 1 0 1.479944 4.222596 -2.267467 33 6 0 -1.630173 3.873130 -3.784608 34 1 0 -1.285978 3.613910 -4.794068 35 1 0 -2.540999 3.292412 -3.587691 36 1 0 -1.901495 4.938664 -3.776261 37 35 0 -3.945188 -2.105515 -1.626069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533266 0.000000 3 C 2.562443 1.532369 0.000000 4 H 3.516375 2.187628 1.096701 0.000000 5 H 2.834738 2.182575 1.097412 1.771111 0.000000 6 H 2.826856 2.182279 1.097148 1.772218 1.769550 7 H 2.160680 1.099873 2.162436 2.503786 3.082634 8 H 2.162663 1.100086 2.161800 2.507410 2.525277 9 C 1.534252 2.564961 3.936531 4.747084 4.264622 10 H 2.176891 2.862452 4.277228 4.975847 4.481155 11 H 2.152146 2.733055 4.176916 4.841515 4.746151 12 C 2.538740 3.916016 5.098289 6.030446 5.290526 13 C 3.870404 5.114334 6.415138 7.285499 6.611993 14 H 4.650623 6.007809 7.211679 8.142221 7.317257 15 C 4.653654 5.632600 7.058887 7.801306 7.440695 16 H 4.999495 6.001599 7.358904 8.115489 7.824593 17 H 5.618784 6.574473 8.025307 8.747236 8.359606 18 H 4.345463 5.064720 6.555843 7.185968 7.026506 19 H 2.663085 4.161666 5.121309 6.133868 5.096710 20 H 1.098699 2.175235 2.810688 3.816098 3.176245 21 H 1.101075 2.160192 2.790264 3.798053 2.615629 22 H 2.849166 4.195109 5.230807 6.178069 5.555027 23 O 3.467055 4.661856 5.391947 6.331775 5.795702 24 C 4.488349 5.446106 6.190844 7.010597 6.763127 25 C 4.423808 5.029564 5.917492 6.562185 6.680520 26 H 5.468108 5.941103 6.764630 7.316549 7.593168 27 H 4.323711 4.962654 6.081328 6.717211 6.818417 28 H 3.849584 4.212638 4.985583 5.562616 5.822971 29 C 5.310195 6.117391 6.527663 7.300318 7.105088 30 H 5.597050 6.550947 6.853362 7.707062 7.285382 31 H 6.299651 7.023623 7.450786 8.152473 8.093334 32 H 4.978033 5.569064 5.798276 6.496379 6.432086 33 C 5.661843 6.745242 7.616234 8.460108 8.133447 34 H 6.085140 7.293303 8.061699 8.974956 8.466356 35 H 5.528033 6.658208 7.702398 8.548741 8.191624 36 H 6.541016 7.497269 8.358981 9.131347 8.961060 37 Br 4.796161 5.777399 7.078072 7.837947 7.046054 6 7 8 9 10 6 H 0.000000 7 H 2.531426 0.000000 8 H 3.082129 1.756710 0.000000 9 C 4.256914 2.787269 2.792992 0.000000 10 H 4.829695 3.201984 2.647553 1.100860 0.000000 11 H 4.423588 2.500398 3.028555 1.099777 1.766547 12 C 5.225302 4.169178 4.242005 1.530452 2.159732 13 C 6.612246 5.266439 5.259365 2.556005 2.751469 14 H 7.344177 6.229872 6.190499 3.501591 3.709595 15 C 7.263014 5.507878 5.734297 3.177426 3.317840 16 H 7.408716 5.757388 6.275362 3.659056 4.067248 17 H 8.288904 6.477386 6.563172 4.114679 4.052211 18 H 6.843787 4.826499 5.078349 2.846292 2.871640 19 H 5.233259 4.651000 4.488173 2.178219 2.651284 20 H 2.630351 2.525545 3.078079 2.144113 3.062833 21 H 3.149074 3.066923 2.510536 2.161475 2.482724 22 H 5.102882 4.264118 4.784286 2.212776 3.148332 23 O 4.962801 4.616382 5.487940 3.348048 4.402758 24 C 5.676665 5.135406 6.301419 4.241750 5.292281 25 C 5.508357 4.438726 5.817467 4.045337 5.022637 26 H 6.297804 5.237958 6.727752 5.093072 6.031041 27 H 5.862971 4.376160 5.580783 3.586023 4.433472 28 H 4.547613 3.549685 5.069714 3.772687 4.759488 29 C 5.785720 5.801953 7.103066 5.432821 6.525612 30 H 6.078406 6.401551 7.541419 5.812012 6.894724 31 H 6.691471 6.595313 7.998814 6.324134 7.401211 32 H 4.970756 5.221087 6.612500 5.356041 6.451414 33 C 7.169643 6.452676 7.495180 5.103905 6.040266 34 H 7.568295 7.132135 8.064358 5.633003 6.563926 35 H 7.405709 6.391734 7.275248 4.698072 5.510516 36 H 7.870845 7.077779 8.259285 5.967492 6.892345 37 Br 7.590706 6.157415 5.471985 3.585889 2.967836 11 12 13 14 15 11 H 0.000000 12 C 2.169261 0.000000 13 C 2.914953 1.443596 0.000000 14 H 3.943430 2.139302 1.088061 0.000000 15 C 3.010363 2.569478 1.508181 2.181702 0.000000 16 H 3.324391 2.931904 2.125455 2.559663 1.101123 17 H 4.004383 3.473923 2.164042 2.490906 1.091728 18 H 2.428188 2.811125 2.170061 3.090883 1.093446 19 H 3.068574 1.098075 2.093502 2.360564 3.485985 20 H 2.528303 2.682331 4.100910 4.765078 4.880061 21 H 3.059133 2.813193 4.110384 4.733801 5.150593 22 H 2.444861 1.247292 2.188809 2.652826 2.953273 23 O 3.385637 2.680987 3.598770 3.881719 4.177040 24 C 3.936227 3.713015 4.351318 4.651389 4.494586 25 C 3.365496 3.989326 4.557989 5.141379 4.302806 26 H 4.326812 5.049706 5.493123 6.033302 5.048395 27 H 2.801502 3.532099 3.844519 4.516522 3.345601 28 H 3.076318 4.076021 4.901103 5.605332 4.783617 29 C 5.165503 5.018139 5.811725 6.048570 6.043219 30 H 5.736747 5.208204 6.022325 6.095789 6.466021 31 H 5.934646 5.909638 6.558069 6.771656 6.598650 32 H 5.068506 5.225956 6.207574 6.578454 6.477672 33 C 4.818605 4.230995 4.392282 4.421843 4.350782 34 H 5.532587 4.567971 4.737659 4.538741 4.948592 35 H 4.419788 3.727041 3.577821 3.590789 3.384275 36 H 5.533983 5.213522 5.288926 5.348245 5.004392 37 Br 4.177601 3.161444 2.375902 2.655663 3.042328 16 17 18 19 20 16 H 0.000000 17 H 1.775178 0.000000 18 H 1.775491 1.776484 0.000000 19 H 3.863992 4.253695 3.832171 0.000000 20 H 4.994009 5.914936 4.700383 2.772541 0.000000 21 H 5.600715 6.025044 4.971439 2.510318 1.764630 22 H 2.837695 3.954352 3.258910 1.826646 2.498287 23 O 3.750101 5.176161 4.458704 2.974925 2.659943 24 C 3.778285 5.458122 4.726243 4.225912 3.677291 25 C 3.618949 5.289800 4.201058 4.776562 3.803373 26 H 4.243965 5.947862 4.929269 5.852719 4.834217 27 H 2.690556 4.302562 3.179772 4.478577 3.948146 28 H 4.303505 5.829500 4.499785 4.805685 3.218262 29 C 5.319335 7.006654 6.239752 5.345533 4.316665 30 H 5.784577 7.393388 6.793958 5.323882 4.564024 31 H 5.753241 7.504322 6.794610 6.319167 5.337331 32 H 5.866116 7.505356 6.516241 5.535433 3.948326 33 C 3.419142 5.104827 4.849904 4.751902 4.972685 34 H 4.094709 5.632434 5.588566 4.859010 5.340892 35 H 2.413801 4.054735 3.992498 4.358148 5.028083 36 H 3.971482 5.682331 5.430681 5.809885 5.840807 37 Br 4.068757 2.973236 3.285238 3.317856 5.456058 21 22 23 24 25 21 H 0.000000 22 H 3.327847 0.000000 23 O 4.001991 1.471778 0.000000 24 C 5.197788 2.487436 1.384035 0.000000 25 C 5.360260 2.997394 2.446604 1.551396 0.000000 26 H 6.429526 4.051632 3.397172 2.220827 1.099593 27 H 5.264530 2.769830 2.776942 2.193135 1.096062 28 H 4.851323 3.208303 2.677019 2.181961 1.097276 29 C 5.964637 3.790323 2.382389 1.551296 2.510009 30 H 6.073887 4.002370 2.548193 2.172890 3.461046 31 H 7.010614 4.673775 3.347703 2.225478 2.857466 32 H 5.670851 4.084787 2.732748 2.191679 2.689194 33 C 6.284659 3.108975 2.419911 1.554079 2.520305 34 H 6.553251 3.468183 2.682914 2.187625 3.481858 35 H 6.131178 2.814600 2.689073 2.185766 2.789608 36 H 7.244744 4.111575 3.384785 2.230526 2.770469 37 Br 4.681363 4.315253 5.776042 6.661882 6.730110 26 27 28 29 30 26 H 0.000000 27 H 1.772816 0.000000 28 H 1.779231 1.770939 0.000000 29 C 2.735768 3.476818 2.790289 0.000000 30 H 3.784952 4.322832 3.732964 1.096906 0.000000 31 H 2.644105 3.832018 3.291456 1.099680 1.781525 32 H 2.950572 3.733666 2.520803 1.097901 1.770353 33 C 2.816429 2.743294 3.479960 2.516860 2.836717 34 H 3.810093 3.768427 4.331255 2.750020 2.629249 35 H 3.215253 2.561931 3.770461 3.478670 3.810673 36 H 2.619048 3.057032 3.803065 2.806588 3.275705 37 Br 7.674740 5.938976 6.893021 8.082701 8.254777 31 32 33 34 35 31 H 0.000000 32 H 1.779381 0.000000 33 C 2.708207 3.478026 0.000000 34 H 2.986613 3.795330 1.097576 0.000000 35 H 3.748788 4.333153 1.098004 1.770249 0.000000 36 H 2.548332 3.771385 1.099568 1.780384 1.776140 37 Br 8.884179 8.359930 6.764819 7.058288 5.912471 36 37 36 H 0.000000 37 Br 7.643328 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347538 2.299815 -0.336920 2 6 0 -0.540526 3.512526 0.581225 3 6 0 -1.284517 4.671972 -0.089832 4 1 0 -1.412242 5.518925 0.595085 5 1 0 -0.738711 5.035152 -0.969893 6 1 0 -2.281235 4.359917 -0.425850 7 1 0 -1.088624 3.200012 1.482138 8 1 0 0.441434 3.864172 0.930920 9 6 0 0.392242 1.135871 0.335307 10 1 0 1.423742 1.430393 0.582605 11 1 0 -0.109658 0.907528 1.286866 12 6 0 0.422795 -0.109495 -0.553745 13 6 0 1.267140 -1.213404 -0.163316 14 1 0 1.440680 -1.949967 -0.945131 15 6 0 1.169568 -1.816582 1.215548 16 1 0 0.236429 -2.398748 1.268520 17 1 0 2.002658 -2.491795 1.420290 18 1 0 1.135874 -1.052264 1.996770 19 1 0 0.614385 0.161949 -1.600350 20 1 0 -1.319748 1.925444 -0.685911 21 1 0 0.210931 2.612242 -1.232949 22 1 0 -0.758478 -0.507406 -0.598429 23 8 0 -2.189678 -0.575875 -0.934748 24 6 0 -3.083820 -1.251539 -0.122627 25 6 0 -3.008927 -0.799954 1.359700 26 1 0 -3.788991 -1.260156 1.983254 27 1 0 -2.037501 -1.060541 1.795334 28 1 0 -3.120344 0.289915 1.421244 29 6 0 -4.520162 -0.970856 -0.637075 30 1 0 -4.549306 -1.128465 -1.722208 31 1 0 -5.278470 -1.617368 -0.172006 32 1 0 -4.798850 0.073941 -0.447023 33 6 0 -2.834580 -2.784259 -0.184344 34 1 0 -2.931097 -3.138633 -1.218645 35 1 0 -1.812068 -3.008691 0.146885 36 1 0 -3.526984 -3.362885 0.444002 37 35 0 3.536387 -0.509721 -0.179459 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5170928 0.2617654 0.1875678 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1134.4173599282 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999357 -0.000904 0.002221 0.035772 Ang= -4.11 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= 21003948. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 4.92D-15 for 2625 1092. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 2149 207. Error on total polarization charges = 0.01016 SCF Done: E(RB3LYP) = -3080.64220890 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0068 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 -0.000356635 0.000178685 0.000167629 2 6 0.000086984 -0.000135874 0.000004251 3 6 0.000020179 -0.000176072 0.000026447 4 1 0.000055069 0.000019508 -0.000045743 5 1 0.000046476 0.000033552 -0.000044504 6 1 0.000007264 0.000021776 -0.000004279 7 1 0.000154851 0.000018091 -0.000056378 8 1 -0.000098578 0.000147855 0.000022530 9 6 0.000014424 0.000782251 0.000380813 10 1 0.000486861 -0.000068822 0.000375393 11 1 -0.000542062 -0.000369291 0.000049937 12 6 0.000093585 0.000206770 -0.000484533 13 6 -0.000558001 0.000601050 0.000704424 14 1 -0.000252320 0.000110679 0.000035499 15 6 0.000614465 -0.000353700 0.000211478 16 1 0.000315872 -0.000043580 0.000632606 17 1 -0.000086737 0.000408911 -0.000388968 18 1 -0.000183533 -0.000125723 -0.000040961 19 1 0.000104518 -0.000373264 0.000549918 20 1 -0.000239918 0.000200736 0.000671630 21 1 0.000323453 0.000225376 -0.000358118 22 1 -0.000500039 -0.001190447 -0.001255174 23 8 0.001109927 -0.000033013 0.001382146 24 6 -0.000840516 -0.000148001 -0.001754794 25 6 0.000151970 -0.000164431 0.000004428 26 1 -0.000050092 0.000002111 0.000014528 27 1 -0.000834295 -0.000740108 0.000232376 28 1 0.000266532 0.000189732 -0.000090660 29 6 0.000655421 0.000099145 -0.000628830 30 1 -0.000246396 0.000736402 -0.000459984 31 1 0.000137568 0.000079439 0.000789780 32 1 0.000094084 -0.000548616 -0.000133661 33 6 -0.000344839 -0.000144445 0.000433345 34 1 0.000167119 -0.000037465 0.000099107 35 1 -0.000052452 0.000331262 -0.000066360 36 1 0.000178812 0.000171904 -0.000203729 37 35 0.000100978 0.000087615 -0.000771589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754794 RMS 0.000441317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002196049 RMS 0.000426195 Search for a saddle point. Step number 56 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 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 --- -0.03110 0.00040 0.00106 0.00206 0.00263 Eigenvalues --- 0.00335 0.00364 0.00497 0.00686 0.00754 Eigenvalues --- 0.01271 0.01955 0.02236 0.02781 0.03148 Eigenvalues --- 0.03339 0.03421 0.03614 0.03811 0.03986 Eigenvalues --- 0.04032 0.04113 0.04188 0.04479 0.04531 Eigenvalues --- 0.04580 0.04605 0.04634 0.04718 0.04724 Eigenvalues --- 0.04829 0.04866 0.04888 0.05330 0.06043 Eigenvalues --- 0.06373 0.06608 0.06763 0.06940 0.07167 Eigenvalues --- 0.07464 0.07595 0.07779 0.08609 0.09781 Eigenvalues --- 0.10018 0.11254 0.11495 0.11767 0.11974 Eigenvalues --- 0.12278 0.12390 0.12494 0.12524 0.12815 Eigenvalues --- 0.13344 0.13589 0.13659 0.14222 0.14447 Eigenvalues --- 0.14597 0.15667 0.16126 0.16334 0.17411 Eigenvalues --- 0.17665 0.18134 0.18575 0.20249 0.21886 Eigenvalues --- 0.22843 0.24318 0.24502 0.25709 0.27876 Eigenvalues --- 0.28467 0.29562 0.31389 0.31942 0.32299 Eigenvalues --- 0.32452 0.32610 0.32709 0.32745 0.32767 Eigenvalues --- 0.32931 0.33055 0.33138 0.33266 0.33330 Eigenvalues --- 0.33424 0.33439 0.33496 0.33621 0.33782 Eigenvalues --- 0.33803 0.33938 0.34055 0.34203 0.34287 Eigenvalues --- 0.34481 0.38619 0.44610 0.73009 1.61327 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A36 D62 1 0.70693 -0.40125 -0.39715 0.12098 0.10798 D61 R14 A44 D44 D38 1 0.10428 0.10256 0.09207 0.09125 0.08771 RFO step: Lambda0=3.127213154D-06 Lambda=-1.68675498D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09929337 RMS(Int)= 0.00480472 Iteration 2 RMS(Cart)= 0.00530066 RMS(Int)= 0.00025626 Iteration 3 RMS(Cart)= 0.00001761 RMS(Int)= 0.00025581 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89745 0.00001 0.00000 -0.00024 -0.00024 2.89721 R2 2.89932 -0.00004 0.00000 -0.00014 -0.00014 2.89918 R3 2.07624 -0.00034 0.00000 -0.00104 -0.00104 2.07520 R4 2.08073 0.00002 0.00000 0.00031 0.00031 2.08104 R5 2.89576 0.00011 0.00000 0.00043 0.00043 2.89619 R6 2.07846 -0.00005 0.00000 -0.00002 -0.00002 2.07844 R7 2.07886 -0.00004 0.00000 -0.00012 -0.00012 2.07874 R8 2.07246 -0.00002 0.00000 -0.00009 -0.00009 2.07238 R9 2.07381 -0.00001 0.00000 -0.00017 -0.00017 2.07364 R10 2.07331 0.00002 0.00000 0.00016 0.00016 2.07347 R11 2.08032 -0.00002 0.00000 0.00105 0.00105 2.08137 R12 2.07828 -0.00013 0.00000 -0.00062 -0.00062 2.07765 R13 2.89213 0.00115 0.00000 0.00151 0.00151 2.89364 R14 2.72800 -0.00009 0.00000 -0.00243 -0.00243 2.72557 R15 2.07506 0.00002 0.00000 -0.00036 -0.00036 2.07471 R16 2.35704 -0.00070 0.00000 0.00066 0.00065 2.35769 R17 2.05614 -0.00001 0.00000 -0.00141 -0.00141 2.05473 R18 2.85005 -0.00035 0.00000 -0.00689 -0.00741 2.84264 R19 4.48981 -0.00039 0.00000 0.01563 0.01618 4.50599 R20 2.08082 -0.00025 0.00000 -0.00118 -0.00118 2.07965 R21 2.06307 0.00004 0.00000 0.00052 0.00052 2.06359 R22 2.06631 -0.00026 0.00000 -0.00211 -0.00152 2.06479 R23 6.20820 0.00009 0.00000 -0.09917 -0.09954 6.10866 R24 2.78126 0.00025 0.00000 0.00413 0.00413 2.78539 R25 2.61545 -0.00009 0.00000 0.00197 0.00197 2.61742 R26 2.93171 0.00009 0.00000 0.00138 0.00138 2.93310 R27 2.93152 0.00082 0.00000 0.00239 0.00239 2.93391 R28 2.93678 -0.00007 0.00000 -0.00167 -0.00167 2.93511 R29 2.07793 0.00001 0.00000 0.00035 0.00035 2.07828 R30 2.07126 0.00110 0.00000 0.00324 0.00324 2.07450 R31 2.07355 0.00006 0.00000 0.00022 0.00022 2.07377 R32 2.07285 -0.00000 0.00000 0.00016 0.00016 2.07301 R33 2.07809 -0.00006 0.00000 -0.00022 -0.00022 2.07788 R34 2.07473 0.00001 0.00000 0.00010 0.00010 2.07483 R35 2.07412 -0.00003 0.00000 0.00026 0.00026 2.07438 R36 2.07493 -0.00015 0.00000 -0.00057 -0.00057 2.07435 R37 2.07788 0.00012 0.00000 -0.00011 -0.00011 2.07777 A1 1.98052 0.00058 0.00000 0.00357 0.00357 1.98409 A2 1.92659 -0.00035 0.00000 0.00083 0.00083 1.92742 A3 1.90363 -0.00016 0.00000 0.00110 0.00110 1.90472 A4 1.88319 -0.00016 0.00000 -0.00044 -0.00045 1.88275 A5 1.90419 -0.00004 0.00000 0.00016 0.00016 1.90435 A6 1.86190 0.00011 0.00000 -0.00585 -0.00585 1.85604 A7 1.97940 -0.00019 0.00000 -0.00141 -0.00141 1.97798 A8 1.90550 0.00007 0.00000 0.00068 0.00068 1.90617 A9 1.90797 0.00006 0.00000 0.00084 0.00084 1.90881 A10 1.90895 0.00002 0.00000 -0.00090 -0.00089 1.90805 A11 1.90787 0.00009 0.00000 0.00108 0.00108 1.90896 A12 1.84966 -0.00004 0.00000 -0.00022 -0.00022 1.84945 A13 1.94699 0.00007 0.00000 0.00057 0.00057 1.94756 A14 1.93919 0.00005 0.00000 0.00043 0.00043 1.93962 A15 1.93905 -0.00004 0.00000 -0.00054 -0.00054 1.93852 A16 1.87882 -0.00003 0.00000 0.00055 0.00055 1.87937 A17 1.88086 -0.00004 0.00000 -0.00071 -0.00071 1.88015 A18 1.87586 -0.00003 0.00000 -0.00034 -0.00034 1.87551 A19 1.92544 -0.00005 0.00000 -0.00334 -0.00334 1.92210 A20 1.89290 -0.00017 0.00000 0.00343 0.00343 1.89633 A21 1.95242 0.00020 0.00000 -0.00060 -0.00061 1.95181 A22 1.86376 -0.00010 0.00000 -0.00429 -0.00428 1.85948 A23 1.90656 0.00005 0.00000 0.00513 0.00513 1.91169 A24 1.92067 0.00006 0.00000 -0.00055 -0.00055 1.92012 A25 2.06783 -0.00027 0.00000 -0.00076 -0.00074 2.06708 A26 1.93479 -0.00013 0.00000 0.00027 0.00024 1.93503 A27 1.83537 0.00118 0.00000 0.01826 0.01826 1.85363 A28 1.92278 0.00074 0.00000 0.01077 0.01073 1.93351 A29 1.89618 -0.00126 0.00000 -0.01986 -0.01984 1.87634 A30 1.78233 -0.00033 0.00000 -0.01109 -0.01107 1.77126 A31 2.00051 0.00027 0.00000 0.00248 0.00237 2.00289 A32 2.11210 -0.00102 0.00000 -0.00290 -0.00334 2.10877 A33 1.90743 0.00091 0.00000 0.01058 0.01129 1.91872 A34 1.97851 0.00044 0.00000 0.00518 0.00574 1.98425 A35 1.61409 -0.00055 0.00000 -0.02204 -0.02214 1.59195 A36 1.75835 0.00017 0.00000 0.00231 0.00172 1.76007 A37 1.88626 0.00008 0.00000 0.00003 0.00084 1.88710 A38 1.94921 0.00008 0.00000 0.00133 0.00071 1.94992 A39 1.95588 0.00010 0.00000 0.00825 0.00789 1.96377 A40 1.88669 -0.00003 0.00000 0.00027 0.00021 1.88690 A41 1.88502 -0.00018 0.00000 -0.01018 -0.01033 1.87468 A42 1.89847 -0.00007 0.00000 -0.00038 -0.00001 1.89846 A43 1.18061 -0.00014 0.00000 0.05220 0.05178 1.23239 A44 2.11397 -0.00220 0.00000 -0.02003 -0.02003 2.09394 A45 1.96857 -0.00119 0.00000 -0.01101 -0.01102 1.95755 A46 1.89151 0.00020 0.00000 -0.00064 -0.00067 1.89085 A47 1.93324 0.00092 0.00000 0.01196 0.01197 1.94521 A48 1.88482 0.00058 0.00000 0.00071 0.00069 1.88552 A49 1.89366 0.00001 0.00000 0.00070 0.00072 1.89438 A50 1.88996 -0.00052 0.00000 -0.00172 -0.00173 1.88823 A51 1.96683 0.00011 0.00000 0.00244 0.00244 1.96927 A52 1.93194 -0.00015 0.00000 -0.00390 -0.00390 1.92803 A53 1.91538 -0.00021 0.00000 0.00140 0.00140 1.91679 A54 1.87953 0.00011 0.00000 0.00210 0.00210 1.88163 A55 1.88794 -0.00001 0.00000 -0.00289 -0.00289 1.88505 A56 1.87952 0.00016 0.00000 0.00080 0.00080 1.88033 A57 1.90357 0.00053 0.00000 0.00666 0.00667 1.91024 A58 1.97344 -0.00005 0.00000 -0.00102 -0.00103 1.97240 A59 1.92816 -0.00036 0.00000 -0.00673 -0.00673 1.92143 A60 1.89186 -0.00020 0.00000 -0.00102 -0.00102 1.89084 A61 1.87679 0.00004 0.00000 0.00225 0.00226 1.87905 A62 1.88728 0.00005 0.00000 0.00006 0.00004 1.88732 A63 1.91958 -0.00037 0.00000 -0.00366 -0.00368 1.91590 A64 1.91661 0.00042 0.00000 0.00883 0.00884 1.92545 A65 1.97720 -0.00003 0.00000 -0.00402 -0.00403 1.97317 A66 1.87567 0.00006 0.00000 0.00132 0.00132 1.87699 A67 1.88939 0.00004 0.00000 -0.00161 -0.00164 1.88775 A68 1.88227 -0.00011 0.00000 -0.00066 -0.00065 1.88162 A69 0.72075 -0.00010 0.00000 0.01616 0.01582 0.73657 A70 2.88603 0.00064 0.00000 0.01699 0.01699 2.90303 A71 2.92133 0.00051 0.00000 0.00869 0.00866 2.92999 D1 -3.13752 0.00005 0.00000 -0.02346 -0.02346 3.12220 D2 -1.00420 -0.00000 0.00000 -0.02508 -0.02508 -1.02928 D3 1.01192 0.00002 0.00000 -0.02450 -0.02450 0.98742 D4 -1.02122 -0.00002 0.00000 -0.02092 -0.02092 -1.04214 D5 1.11210 -0.00007 0.00000 -0.02255 -0.02255 1.08956 D6 3.12822 -0.00005 0.00000 -0.02196 -0.02196 3.10626 D7 1.01906 -0.00018 0.00000 -0.02689 -0.02689 0.99217 D8 -3.13081 -0.00023 0.00000 -0.02851 -0.02851 3.12386 D9 -1.11469 -0.00021 0.00000 -0.02793 -0.02793 -1.14262 D10 -1.13061 0.00024 0.00000 0.04363 0.04363 -1.08698 D11 0.90498 -0.00001 0.00000 0.03860 0.03860 0.94358 D12 3.02649 0.00008 0.00000 0.03984 0.03984 3.06633 D13 3.01212 0.00042 0.00000 0.04052 0.04052 3.05264 D14 -1.23548 0.00017 0.00000 0.03549 0.03549 -1.19999 D15 0.88603 0.00026 0.00000 0.03673 0.03673 0.92276 D16 0.99568 0.00040 0.00000 0.04759 0.04759 1.04327 D17 3.03127 0.00015 0.00000 0.04255 0.04255 3.07382 D18 -1.13041 0.00024 0.00000 0.04380 0.04380 -1.08661 D19 3.13414 -0.00003 0.00000 -0.01250 -0.01250 3.12165 D20 -1.05246 0.00002 0.00000 -0.01112 -0.01112 -1.06358 D21 1.03506 -0.00000 0.00000 -0.01162 -0.01162 1.02344 D22 1.00274 -0.00000 0.00000 -0.01174 -0.01174 0.99100 D23 3.09933 0.00005 0.00000 -0.01037 -0.01037 3.08896 D24 -1.09634 0.00002 0.00000 -0.01087 -0.01087 -1.10721 D25 -1.01524 -0.00002 0.00000 -0.01159 -0.01159 -1.02683 D26 1.08134 0.00003 0.00000 -0.01022 -0.01022 1.07113 D27 -3.11432 0.00001 0.00000 -0.01072 -0.01072 -3.12504 D28 2.96490 0.00106 0.00000 0.07559 0.07558 3.04048 D29 0.71721 0.00035 0.00000 0.06024 0.06025 0.77745 D30 -1.19625 0.00019 0.00000 0.06373 0.06372 -1.13253 D31 0.82800 0.00096 0.00000 0.07665 0.07664 0.90464 D32 -1.41969 0.00024 0.00000 0.06130 0.06131 -1.35839 D33 2.95004 0.00009 0.00000 0.06479 0.06478 3.01482 D34 -1.21286 0.00102 0.00000 0.07915 0.07914 -1.13372 D35 2.82264 0.00031 0.00000 0.06380 0.06381 2.88644 D36 0.90918 0.00015 0.00000 0.06729 0.06728 0.97646 D37 -2.88435 -0.00061 0.00000 -0.06418 -0.06415 -2.94849 D38 0.92625 -0.00035 0.00000 -0.07351 -0.07376 0.85248 D39 -1.10114 -0.00065 0.00000 -0.08354 -0.08333 -1.18447 D40 -0.63110 -0.00031 0.00000 -0.05374 -0.05367 -0.68477 D41 -3.10369 -0.00004 0.00000 -0.06307 -0.06329 3.11621 D42 1.15211 -0.00034 0.00000 -0.07310 -0.07286 1.07925 D43 1.30793 -0.00098 0.00000 -0.07178 -0.07177 1.23616 D44 -1.16466 -0.00071 0.00000 -0.08111 -0.08139 -1.24605 D45 3.09114 -0.00102 0.00000 -0.09115 -0.09095 3.00018 D46 -1.45774 0.00033 0.00000 0.01445 0.01449 -1.44325 D47 0.84276 -0.00006 0.00000 0.01117 0.01108 0.85384 D48 2.86369 0.00025 0.00000 0.01139 0.01145 2.87515 D49 1.27408 -0.00074 0.00000 -0.11449 -0.11434 1.15974 D50 -2.93603 -0.00068 0.00000 -0.11336 -0.11312 -3.04916 D51 -0.80090 -0.00064 0.00000 -0.10689 -0.10683 -0.90773 D52 -1.20620 -0.00043 0.00000 -0.12282 -0.12273 -1.32892 D53 0.86688 -0.00037 0.00000 -0.12169 -0.12152 0.74536 D54 3.00201 -0.00032 0.00000 -0.11521 -0.11522 2.88679 D55 -2.90731 -0.00000 0.00000 -0.10054 -0.10018 -3.00749 D56 -0.83424 0.00006 0.00000 -0.09941 -0.09897 -0.93321 D57 1.30089 0.00010 0.00000 -0.09293 -0.09267 1.20822 D58 1.77486 -0.00061 0.00000 0.01986 0.02075 1.79561 D59 -2.46295 -0.00033 0.00000 0.01580 0.01656 -2.44639 D60 -0.46730 0.00002 0.00000 0.01640 0.01771 -0.44960 D61 -0.83374 0.00005 0.00000 0.03102 0.03269 -0.80106 D62 -2.90945 0.00000 0.00000 0.03261 0.03365 -2.87581 D63 1.33002 0.00018 0.00000 0.03809 0.03902 1.36904 D64 0.72089 -0.00001 0.00000 -0.04903 -0.04836 0.67254 D65 0.91857 -0.00010 0.00000 0.06548 0.06545 0.98402 D66 3.00447 0.00003 0.00000 0.05911 0.05912 3.06358 D67 -1.20776 0.00006 0.00000 0.06363 0.06366 -1.14410 D68 3.03724 -0.00009 0.00000 0.05429 0.05430 3.09154 D69 -1.13999 0.00002 0.00000 0.05589 0.05590 -1.08409 D70 0.93219 -0.00001 0.00000 0.05536 0.05537 0.98756 D71 0.94747 -0.00000 0.00000 0.06137 0.06137 1.00884 D72 3.05343 0.00011 0.00000 0.06297 0.06297 3.11640 D73 -1.15757 0.00008 0.00000 0.06244 0.06243 -1.09514 D74 -1.09743 0.00028 0.00000 0.06265 0.06265 -1.03477 D75 1.00853 0.00040 0.00000 0.06425 0.06425 1.07278 D76 3.08071 0.00037 0.00000 0.06372 0.06372 -3.13876 D77 0.84378 0.00113 0.00000 0.05742 0.05742 0.90120 D78 2.94990 0.00121 0.00000 0.06013 0.06013 3.01003 D79 -1.21549 0.00098 0.00000 0.05461 0.05462 -1.16087 D80 2.98151 0.00015 0.00000 0.04413 0.04412 3.02563 D81 -1.19555 0.00024 0.00000 0.04684 0.04683 -1.14872 D82 0.92225 0.00000 0.00000 0.04132 0.04132 0.96357 D83 -1.25439 0.00020 0.00000 0.04442 0.04442 -1.20997 D84 0.85174 0.00029 0.00000 0.04712 0.04712 0.89887 D85 2.96954 0.00005 0.00000 0.04160 0.04162 3.01115 D86 -1.02028 -0.00046 0.00000 0.03626 0.03627 -0.98400 D87 1.04040 -0.00036 0.00000 0.04101 0.04101 1.08141 D88 -3.13717 -0.00022 0.00000 0.04376 0.04376 -3.09341 D89 3.09323 0.00042 0.00000 0.04171 0.04171 3.13493 D90 -1.12928 0.00053 0.00000 0.04645 0.04644 -1.08284 D91 0.97634 0.00066 0.00000 0.04920 0.04919 1.02553 D92 1.05162 0.00001 0.00000 0.04143 0.04144 1.09306 D93 3.11230 0.00011 0.00000 0.04617 0.04617 -3.12471 D94 -1.06527 0.00025 0.00000 0.04892 0.04892 -1.01635 Item Value Threshold Converged? Maximum Force 0.002196 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.415306 0.001800 NO RMS Displacement 0.099401 0.001200 NO Predicted change in Energy=-1.119349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205949 -0.098805 -0.230796 2 6 0 0.604112 -0.053374 1.249038 3 6 0 2.114383 -0.182467 1.475462 4 1 0 2.368922 -0.126294 2.540687 5 1 0 2.491431 -1.139266 1.092731 6 1 0 2.660424 0.616880 0.958925 7 1 0 0.249162 0.889336 1.690629 8 1 0 0.083796 -0.856450 1.791611 9 6 0 -1.306810 0.002672 -0.465246 10 1 0 -1.820490 -0.854456 -0.002017 11 1 0 -1.681550 0.903434 0.041687 12 6 0 -1.649323 0.059802 -1.956603 13 6 0 -3.038301 0.028746 -2.343937 14 1 0 -3.211295 -0.117805 -3.407351 15 6 0 -4.041925 0.937124 -1.687894 16 1 0 -3.797444 1.973865 -1.964480 17 1 0 -5.058891 0.726557 -2.025407 18 1 0 -4.013200 0.874204 -0.597443 19 1 0 -1.071219 -0.684740 -2.519460 20 1 0 0.688168 0.718906 -0.782833 21 1 0 0.577819 -1.034855 -0.676053 22 1 0 -1.164083 1.126522 -2.384684 23 8 0 -0.196781 2.143497 -2.834860 24 6 0 -0.522921 3.487790 -2.764529 25 6 0 -0.913799 3.920906 -1.326222 26 1 0 -1.126346 4.997081 -1.247555 27 1 0 -1.806379 3.376972 -0.990739 28 1 0 -0.097664 3.684669 -0.631682 29 6 0 0.718607 4.314789 -3.194789 30 1 0 1.087194 3.945188 -4.159633 31 1 0 0.506095 5.389035 -3.294170 32 1 0 1.525983 4.192599 -2.460818 33 6 0 -1.694717 3.838855 -3.721640 34 1 0 -1.436376 3.546660 -4.747730 35 1 0 -2.598375 3.284341 -3.437273 36 1 0 -1.943723 4.909797 -3.722693 37 35 0 -3.973633 -2.107309 -1.845840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533136 0.000000 3 C 2.561335 1.532596 0.000000 4 H 3.515725 2.188202 1.096654 0.000000 5 H 2.838611 2.183018 1.097321 1.771355 0.000000 6 H 2.819944 2.182161 1.097235 1.771793 1.769324 7 H 2.161057 1.099861 2.161968 2.499497 3.082285 8 H 2.163118 1.100020 2.162750 2.513174 2.522920 9 C 1.534179 2.567788 3.937662 4.750081 4.261215 10 H 2.174812 2.843513 4.256494 4.954467 4.457831 11 H 2.154387 2.756343 4.200476 4.869463 4.763516 12 C 2.538818 3.920065 5.099337 6.033783 5.280345 13 C 3.873860 5.116970 6.417365 7.288460 6.614596 14 H 4.665664 6.020252 7.225572 8.155860 7.335884 15 C 4.608765 5.585008 7.011450 7.753110 7.397838 16 H 4.829988 5.814645 7.171657 7.920308 7.654285 17 H 5.623201 6.587859 8.033571 8.760649 8.379227 18 H 4.345388 5.058603 6.554446 7.181945 7.015766 19 H 2.685603 4.172162 5.134174 6.144227 5.093819 20 H 1.098149 2.175312 2.818946 3.819042 3.197233 21 H 1.101241 2.161012 2.777878 3.792222 2.607951 22 H 2.831545 4.209822 5.230919 6.189584 5.530731 23 O 3.459951 4.705943 5.415760 6.374268 5.781781 24 C 4.451372 5.469805 6.197070 7.040574 6.736054 25 C 4.314148 4.973019 5.818676 6.489151 6.561422 26 H 5.364407 5.893603 6.689160 7.267507 7.498000 27 H 4.087542 4.753350 5.841586 6.494381 6.573311 28 H 3.816748 4.242943 4.928280 5.538178 5.739979 29 C 5.341149 6.232299 6.632099 7.439250 7.160477 30 H 5.706682 6.743559 7.060236 7.944437 7.443848 31 H 6.292117 7.090146 7.508502 8.242241 8.112039 32 H 5.013146 5.713245 5.914534 6.661714 6.479859 33 C 5.594969 6.718757 7.595402 8.452947 8.092199 34 H 6.032357 7.285949 8.077276 9.005104 8.455563 35 H 5.439798 6.584662 7.639621 8.487784 8.123752 36 H 6.473061 7.472793 8.331877 9.120913 8.913476 37 Br 4.910332 5.895139 7.197221 7.962037 7.167242 6 7 8 9 10 6 H 0.000000 7 H 2.534523 0.000000 8 H 3.082706 1.756506 0.000000 9 C 4.259632 2.802681 2.786625 0.000000 10 H 4.813193 3.192072 2.615992 1.101416 0.000000 11 H 4.447041 2.539067 3.045632 1.099447 1.763914 12 C 5.233025 4.194601 4.229932 1.531249 2.164618 13 C 6.612886 5.275012 5.256788 2.555038 2.783469 14 H 7.353993 6.243276 6.199389 3.506787 3.751439 15 C 7.213160 5.461697 5.687305 3.138299 3.314621 16 H 7.217463 5.559771 6.097781 3.512345 3.969762 17 H 8.276841 6.481578 6.597179 4.127496 4.132911 18 H 6.857533 4.837689 5.048576 2.846329 2.854956 19 H 5.264840 4.684654 4.466417 2.178952 2.632058 20 H 2.633234 2.517894 3.078112 2.143313 3.062435 21 H 3.120677 3.067851 2.522945 2.161650 2.497750 22 H 5.105517 4.319918 4.788613 2.228822 3.167372 23 O 4.988686 4.717186 5.521109 3.380883 4.432737 24 C 5.678021 5.215028 6.324472 4.248203 5.307567 25 C 5.377133 4.432188 5.791305 4.030918 5.037827 26 H 6.196317 5.234359 6.705580 5.058527 6.022764 27 H 5.601038 4.195631 5.407041 3.451321 4.345430 28 H 4.421359 3.650658 5.150441 3.879025 4.895740 29 C 5.890545 5.985099 7.211718 5.490635 6.584976 30 H 6.304944 6.653277 7.712317 5.909583 6.984051 31 H 6.745622 6.720233 8.065333 6.348413 7.431854 32 H 5.076157 5.456769 6.756919 5.437142 6.535851 33 C 7.159334 6.463048 7.456871 5.046867 5.989873 34 H 7.611392 7.166232 8.028778 5.560243 6.483761 35 H 7.355058 6.335606 7.188979 4.611988 5.434679 36 H 7.845053 7.090621 8.232131 5.924229 6.861868 37 Br 7.700559 6.270446 5.590924 3.670150 3.099249 11 12 13 14 15 11 H 0.000000 12 C 2.169312 0.000000 13 C 2.880460 1.442308 0.000000 14 H 3.908825 2.139152 1.087315 0.000000 15 C 2.926423 2.562507 1.504262 2.181595 0.000000 16 H 3.106048 2.877173 2.122210 2.607783 1.100501 17 H 3.963659 3.474831 2.161292 2.456894 1.092005 18 H 2.417836 2.845782 2.171513 3.085890 1.092642 19 H 3.074780 1.097887 2.099829 2.385306 3.485259 20 H 2.515839 2.697409 4.098773 4.774305 4.820843 21 H 3.062166 2.792534 4.121821 4.760079 5.123920 22 H 2.490946 1.247638 2.172433 2.604856 2.967045 23 O 3.466528 2.687564 3.575949 3.811630 4.189988 24 C 3.986999 3.697651 4.297559 4.543224 4.477547 25 C 3.400846 3.980766 4.549523 5.091245 4.338080 26 H 4.327626 5.015274 5.435253 5.930750 5.017743 27 H 2.683259 3.458493 3.815677 4.475184 3.381797 28 H 3.270686 4.159653 4.994490 5.644275 4.921562 29 C 5.279476 5.024451 5.762679 5.927664 6.028434 30 H 5.879565 5.238137 5.971178 5.962453 6.439394 31 H 6.002862 5.902172 6.496028 6.645080 6.563849 32 H 5.231578 5.236106 6.179322 6.474358 6.495931 33 C 4.772787 4.171169 4.268514 4.248993 4.250358 34 H 5.475880 4.471455 4.551933 4.286636 4.791780 35 H 4.314214 3.672973 3.462342 3.457045 3.263984 36 H 5.503656 5.169932 5.188807 5.194513 4.932037 37 Br 4.228590 3.179789 2.384466 2.641515 3.049292 16 17 18 19 20 16 H 0.000000 17 H 1.775032 0.000000 18 H 1.767653 1.776049 0.000000 19 H 3.848180 4.258799 3.844438 0.000000 20 H 4.805406 5.879859 4.707584 2.842805 0.000000 21 H 5.464007 6.057708 4.972740 2.498011 1.760471 22 H 2.798062 3.931740 3.372738 1.818641 2.482521 23 O 3.708249 5.128650 4.602412 2.977086 2.650172 24 C 3.695206 5.361505 4.869203 4.215530 3.613942 25 C 3.537479 5.279633 4.406791 4.760312 3.621377 26 H 4.097387 5.857247 5.074908 5.822703 4.670247 27 H 2.623209 4.321351 3.359850 4.401699 3.651206 28 H 4.288540 5.941941 4.819887 4.858317 3.071828 29 C 5.233384 6.900895 6.401080 5.353021 4.329992 30 H 5.706531 7.258709 6.937878 5.365178 4.687311 31 H 5.652602 7.370043 6.933979 6.322882 5.305664 32 H 5.788611 7.454099 6.720600 5.526059 3.947671 33 C 3.314703 4.886847 4.891331 4.721958 4.903958 34 H 3.974268 5.337287 5.568386 4.796172 5.313218 35 H 2.307430 3.819655 3.984360 4.350653 4.942557 36 H 3.891952 5.484938 5.507806 5.788598 5.756144 37 Br 4.086698 3.039873 3.232565 3.301738 5.554265 21 22 23 24 25 21 H 0.000000 22 H 3.259631 0.000000 23 O 3.919487 1.473964 0.000000 24 C 5.101733 2.476077 1.385077 0.000000 25 C 5.216054 2.998594 2.439116 1.552128 0.000000 26 H 6.294049 4.034317 3.395080 2.223352 1.099780 27 H 5.024704 2.723996 2.740994 2.192231 1.097776 28 H 4.767825 3.279387 2.690544 2.183722 1.097392 29 C 5.914604 3.790230 2.383693 1.552560 2.512257 30 H 6.098821 4.020394 2.578702 2.178990 3.468829 31 H 6.937294 4.667513 3.352390 2.225787 2.836251 32 H 5.604523 4.079593 2.703080 2.187923 2.704378 33 C 6.180054 3.070142 2.429903 1.553194 2.520832 34 H 6.451807 3.393405 2.676664 2.184250 3.481359 35 H 6.030589 2.796662 2.726184 2.191229 2.774806 36 H 7.139964 4.087943 3.390054 2.226849 2.789573 37 Br 4.820194 4.317590 5.771666 6.637510 6.780263 26 27 28 29 30 26 H 0.000000 27 H 1.775711 0.000000 28 H 1.777614 1.772937 0.000000 29 C 2.767868 3.480358 2.762764 0.000000 30 H 3.806105 4.328685 3.730709 1.096989 0.000000 31 H 2.647097 3.834283 3.218421 1.099565 1.780842 32 H 3.025566 3.732428 2.497992 1.097952 1.771925 33 C 2.790274 2.771935 3.481693 2.515596 2.818186 34 H 3.801455 3.778978 4.330479 2.765068 2.621658 35 H 3.145666 2.573202 3.779571 3.481809 3.813389 36 H 2.608070 3.135600 3.803054 2.778618 3.210583 37 Br 7.677066 5.958652 7.074201 8.067225 8.221820 31 32 33 34 35 31 H 0.000000 32 H 1.779356 0.000000 33 C 2.725686 3.476739 0.000000 34 H 3.046371 3.797733 1.097715 0.000000 35 H 3.753392 4.334597 1.097701 1.770974 0.000000 36 H 2.532767 3.761059 1.099510 1.779395 1.775427 37 Br 8.852163 8.385274 6.638445 6.842953 5.787390 36 37 36 H 0.000000 37 Br 7.542075 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484315 2.303697 -0.315553 2 6 0 -0.681777 3.542229 0.566237 3 6 0 -1.489038 4.651374 -0.117121 4 1 0 -1.630152 5.514122 0.544999 5 1 0 -0.984112 5.006580 -1.024310 6 1 0 -2.482402 4.291225 -0.412833 7 1 0 -1.185817 3.246568 1.498022 8 1 0 0.300267 3.937189 0.865637 9 6 0 0.345847 1.198919 0.350781 10 1 0 1.362189 1.565421 0.564889 11 1 0 -0.109369 0.953794 1.321078 12 6 0 0.427662 -0.056670 -0.521874 13 6 0 1.278598 -1.138450 -0.090699 14 1 0 1.441465 -1.914111 -0.835063 15 6 0 1.209386 -1.658644 1.319057 16 1 0 0.225673 -2.130925 1.461756 17 1 0 1.977878 -2.410439 1.510625 18 1 0 1.301591 -0.863971 2.063274 19 1 0 0.632233 0.206690 -1.567889 20 1 0 -1.455194 1.873481 -0.595267 21 1 0 0.003934 2.604168 -1.255799 22 1 0 -0.735017 -0.502276 -0.600702 23 8 0 -2.153810 -0.655382 -0.969693 24 6 0 -3.013215 -1.355296 -0.139042 25 6 0 -3.037768 -0.775313 1.300444 26 1 0 -3.754161 -1.291291 1.956237 27 1 0 -2.044710 -0.851711 1.762083 28 1 0 -3.310955 0.287067 1.269019 29 6 0 -4.448148 -1.252979 -0.722944 30 1 0 -4.434125 -1.546074 -1.779960 31 1 0 -5.172837 -1.890866 -0.196666 32 1 0 -4.803945 -0.215645 -0.669595 33 6 0 -2.628155 -2.857902 -0.059567 34 1 0 -2.611389 -3.290805 -1.068177 35 1 0 -1.622788 -2.971774 0.366130 36 1 0 -3.322550 -3.448396 0.555295 37 35 0 3.564866 -0.472022 -0.211245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5104470 0.2615365 0.1871187 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.9736536288 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 0.009415 0.001254 -0.016741 Ang= 2.21 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= 20924643. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 2628 2359. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2628 2359. Error on total polarization charges = 0.01021 SCF Done: E(RB3LYP) = -3080.64309726 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0068 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 -0.000072361 0.000201714 0.000032428 2 6 0.000046793 0.000037808 -0.000038552 3 6 -0.000003250 0.000017740 -0.000007733 4 1 0.000009378 -0.000060083 -0.000004828 5 1 0.000014444 0.000004414 -0.000059924 6 1 -0.000013858 0.000016068 0.000032166 7 1 0.000008270 0.000015139 -0.000060517 8 1 0.000015378 0.000020870 0.000042264 9 6 0.000156087 0.000297111 -0.000486331 10 1 -0.000001884 -0.000114283 -0.000110152 11 1 -0.000192293 -0.000090894 0.000046576 12 6 -0.000420052 -0.000312510 0.000343460 13 6 0.000913668 -0.000808953 -0.000139006 14 1 0.000169433 0.000423739 -0.000214976 15 6 -0.001034689 0.001103963 0.000331346 16 1 -0.000007811 0.000182622 -0.000225274 17 1 -0.000036094 -0.000012245 0.000021190 18 1 0.000142099 -0.000739642 0.000279788 19 1 -0.000274157 -0.000183216 -0.000022004 20 1 0.000226458 -0.000482784 0.000019591 21 1 0.000017060 -0.000028160 0.000065060 22 1 0.000070482 0.000006355 -0.000113603 23 8 -0.000095547 0.000112978 0.000521888 24 6 0.000121879 -0.000417856 0.000189156 25 6 -0.000517205 0.000649561 -0.000239177 26 1 -0.000076751 0.000044110 0.000004466 27 1 0.000104292 -0.000016920 -0.000137877 28 1 -0.000017348 0.000092987 -0.000060120 29 6 0.000173305 -0.000112230 0.000140126 30 1 -0.000396323 0.000417413 -0.000132802 31 1 0.000147976 0.000088102 0.000549284 32 1 0.000157446 -0.000328618 -0.000479962 33 6 0.000266350 -0.000380538 -0.000334163 34 1 -0.000036398 0.000048602 0.000138679 35 1 0.000096511 0.000062311 -0.000030127 36 1 -0.000018755 -0.000032219 -0.000014067 37 35 0.000357467 0.000277546 0.000153728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103963 RMS 0.000288043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001143701 RMS 0.000217635 Search for a saddle point. Step number 57 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 21 22 23 24 26 31 32 33 34 35 36 38 39 41 43 47 48 49 50 51 52 55 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 --- -0.03108 0.00120 0.00176 0.00232 0.00309 Eigenvalues --- 0.00353 0.00381 0.00529 0.00661 0.00710 Eigenvalues --- 0.01504 0.01977 0.02174 0.02794 0.03182 Eigenvalues --- 0.03342 0.03435 0.03636 0.03805 0.03986 Eigenvalues --- 0.04030 0.04115 0.04187 0.04502 0.04537 Eigenvalues --- 0.04579 0.04606 0.04637 0.04718 0.04724 Eigenvalues --- 0.04827 0.04868 0.04888 0.05366 0.06046 Eigenvalues --- 0.06399 0.06648 0.06776 0.06978 0.07169 Eigenvalues --- 0.07467 0.07591 0.07775 0.08607 0.09786 Eigenvalues --- 0.10029 0.11262 0.11489 0.11771 0.11976 Eigenvalues --- 0.12290 0.12423 0.12495 0.12532 0.12862 Eigenvalues --- 0.13347 0.13589 0.13660 0.14228 0.14451 Eigenvalues --- 0.14597 0.15691 0.16126 0.16346 0.17413 Eigenvalues --- 0.17664 0.18134 0.18614 0.20279 0.21850 Eigenvalues --- 0.22838 0.24319 0.24505 0.25713 0.27881 Eigenvalues --- 0.28470 0.29560 0.31386 0.31946 0.32299 Eigenvalues --- 0.32459 0.32630 0.32710 0.32746 0.32930 Eigenvalues --- 0.33002 0.33075 0.33142 0.33269 0.33330 Eigenvalues --- 0.33427 0.33454 0.33515 0.33618 0.33783 Eigenvalues --- 0.33836 0.33940 0.34056 0.34209 0.34295 Eigenvalues --- 0.34481 0.38619 0.44612 0.72873 1.61239 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A36 D62 1 0.70788 -0.40103 -0.39762 0.12070 0.10458 R14 D61 A44 D44 D38 1 0.10273 0.09910 0.09058 0.08832 0.08645 RFO step: Lambda0=9.724472511D-07 Lambda=-4.91624007D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04973970 RMS(Int)= 0.00076331 Iteration 2 RMS(Cart)= 0.00124146 RMS(Int)= 0.00002217 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00002216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89721 -0.00004 0.00000 -0.00002 -0.00002 2.89719 R2 2.89918 0.00027 0.00000 0.00053 0.00053 2.89971 R3 2.07520 -0.00027 0.00000 -0.00026 -0.00026 2.07494 R4 2.08104 0.00000 0.00000 0.00009 0.00009 2.08114 R5 2.89619 -0.00000 0.00000 0.00002 0.00002 2.89620 R6 2.07844 -0.00001 0.00000 0.00001 0.00001 2.07845 R7 2.07874 -0.00000 0.00000 -0.00001 -0.00001 2.07873 R8 2.07238 -0.00000 0.00000 0.00001 0.00001 2.07239 R9 2.07364 0.00002 0.00000 0.00004 0.00004 2.07368 R10 2.07347 -0.00001 0.00000 -0.00003 -0.00003 2.07345 R11 2.08137 0.00004 0.00000 0.00057 0.00057 2.08194 R12 2.07765 0.00001 0.00000 0.00026 0.00026 2.07791 R13 2.89364 -0.00042 0.00000 -0.00256 -0.00257 2.89108 R14 2.72557 -0.00056 0.00000 -0.00207 -0.00207 2.72350 R15 2.07471 -0.00001 0.00000 0.00002 0.00002 2.07472 R16 2.35769 0.00020 0.00000 0.00519 0.00519 2.36288 R17 2.05473 0.00012 0.00000 0.00065 0.00065 2.05538 R18 2.84264 0.00114 0.00000 0.00411 0.00410 2.84674 R19 4.50599 -0.00021 0.00000 -0.00541 -0.00537 4.50062 R20 2.07965 0.00022 0.00000 0.00038 0.00038 2.08003 R21 2.06359 0.00003 0.00000 0.00018 0.00018 2.06377 R22 2.06479 0.00042 0.00000 0.00101 0.00108 2.06588 R23 6.10866 -0.00015 0.00000 -0.05785 -0.05790 6.05076 R24 2.78539 0.00003 0.00000 -0.01138 -0.01138 2.77401 R25 2.61742 0.00006 0.00000 -0.00018 -0.00018 2.61724 R26 2.93310 -0.00007 0.00000 -0.00002 -0.00002 2.93308 R27 2.93391 0.00008 0.00000 -0.00088 -0.00088 2.93304 R28 2.93511 -0.00015 0.00000 -0.00015 -0.00015 2.93496 R29 2.07828 0.00006 0.00000 -0.00030 -0.00030 2.07799 R30 2.07450 -0.00012 0.00000 -0.00078 -0.00078 2.07371 R31 2.07377 -0.00007 0.00000 0.00024 0.00024 2.07401 R32 2.07301 -0.00015 0.00000 0.00021 0.00021 2.07322 R33 2.07788 0.00001 0.00000 0.00005 0.00005 2.07793 R34 2.07483 -0.00017 0.00000 -0.00092 -0.00092 2.07391 R35 2.07438 -0.00015 0.00000 -0.00080 -0.00080 2.07358 R36 2.07435 -0.00012 0.00000 0.00012 0.00012 2.07448 R37 2.07777 -0.00003 0.00000 0.00010 0.00010 2.07787 A1 1.98409 0.00008 0.00000 -0.00016 -0.00016 1.98393 A2 1.92742 -0.00015 0.00000 -0.00065 -0.00065 1.92677 A3 1.90472 0.00000 0.00000 -0.00007 -0.00007 1.90466 A4 1.88275 0.00022 0.00000 0.00201 0.00201 1.88475 A5 1.90435 -0.00008 0.00000 -0.00019 -0.00019 1.90416 A6 1.85604 -0.00009 0.00000 -0.00099 -0.00099 1.85505 A7 1.97798 -0.00007 0.00000 -0.00005 -0.00006 1.97793 A8 1.90617 0.00001 0.00000 -0.00029 -0.00029 1.90589 A9 1.90881 0.00004 0.00000 0.00042 0.00042 1.90924 A10 1.90805 0.00002 0.00000 -0.00030 -0.00030 1.90775 A11 1.90896 0.00001 0.00000 0.00019 0.00019 1.90914 A12 1.84945 -0.00001 0.00000 0.00004 0.00004 1.84949 A13 1.94756 0.00003 0.00000 0.00014 0.00014 1.94771 A14 1.93962 -0.00000 0.00000 -0.00006 -0.00006 1.93956 A15 1.93852 -0.00002 0.00000 -0.00002 -0.00002 1.93850 A16 1.87937 -0.00001 0.00000 -0.00001 -0.00001 1.87936 A17 1.88015 -0.00000 0.00000 -0.00003 -0.00003 1.88013 A18 1.87551 0.00000 0.00000 -0.00003 -0.00003 1.87548 A19 1.92210 -0.00018 0.00000 -0.00120 -0.00120 1.92091 A20 1.89633 0.00021 0.00000 0.00044 0.00044 1.89677 A21 1.95181 0.00013 0.00000 0.00191 0.00191 1.95372 A22 1.85948 0.00000 0.00000 -0.00038 -0.00038 1.85910 A23 1.91169 -0.00001 0.00000 0.00037 0.00037 1.91206 A24 1.92012 -0.00016 0.00000 -0.00126 -0.00126 1.91886 A25 2.06708 0.00008 0.00000 0.00104 0.00105 2.06813 A26 1.93503 -0.00004 0.00000 0.00154 0.00154 1.93657 A27 1.85363 0.00003 0.00000 -0.00207 -0.00207 1.85156 A28 1.93351 -0.00009 0.00000 -0.00242 -0.00242 1.93109 A29 1.87634 -0.00004 0.00000 0.00247 0.00247 1.87881 A30 1.77126 0.00006 0.00000 -0.00077 -0.00077 1.77049 A31 2.00289 -0.00014 0.00000 -0.00225 -0.00224 2.00065 A32 2.10877 0.00030 0.00000 0.00199 0.00189 2.11065 A33 1.91872 -0.00042 0.00000 -0.00669 -0.00665 1.91207 A34 1.98425 -0.00007 0.00000 0.00139 0.00147 1.98572 A35 1.59195 0.00025 0.00000 0.00844 0.00841 1.60036 A36 1.76007 0.00003 0.00000 -0.00243 -0.00241 1.75765 A37 1.88710 0.00016 0.00000 0.00245 0.00250 1.88960 A38 1.94992 0.00002 0.00000 -0.00039 -0.00043 1.94949 A39 1.96377 -0.00049 0.00000 -0.00837 -0.00840 1.95536 A40 1.88690 -0.00007 0.00000 0.00112 0.00111 1.88801 A41 1.87468 0.00027 0.00000 0.00574 0.00572 1.88041 A42 1.89846 0.00013 0.00000 0.00007 0.00009 1.89855 A43 1.23239 0.00036 0.00000 0.02278 0.02280 1.25519 A44 2.09394 0.00089 0.00000 0.00118 0.00118 2.09512 A45 1.95755 0.00047 0.00000 0.00343 0.00342 1.96097 A46 1.89085 -0.00006 0.00000 0.00108 0.00107 1.89192 A47 1.94521 -0.00025 0.00000 -0.00426 -0.00426 1.94095 A48 1.88552 -0.00007 0.00000 0.00110 0.00110 1.88661 A49 1.89438 -0.00020 0.00000 -0.00144 -0.00144 1.89294 A50 1.88823 0.00010 0.00000 0.00017 0.00018 1.88841 A51 1.96927 0.00004 0.00000 -0.00033 -0.00033 1.96894 A52 1.92803 -0.00019 0.00000 -0.00318 -0.00318 1.92485 A53 1.91679 0.00003 0.00000 0.00298 0.00298 1.91976 A54 1.88163 0.00005 0.00000 0.00069 0.00069 1.88232 A55 1.88505 -0.00001 0.00000 0.00066 0.00066 1.88572 A56 1.88033 0.00009 0.00000 -0.00082 -0.00082 1.87951 A57 1.91024 -0.00005 0.00000 0.00398 0.00398 1.91423 A58 1.97240 -0.00003 0.00000 -0.00088 -0.00088 1.97152 A59 1.92143 0.00023 0.00000 -0.00209 -0.00209 1.91934 A60 1.89084 0.00000 0.00000 -0.00168 -0.00168 1.88916 A61 1.87905 -0.00007 0.00000 -0.00045 -0.00044 1.87860 A62 1.88732 -0.00009 0.00000 0.00109 0.00109 1.88841 A63 1.91590 -0.00000 0.00000 -0.00171 -0.00171 1.91419 A64 1.92545 -0.00001 0.00000 -0.00045 -0.00045 1.92499 A65 1.97317 0.00005 0.00000 0.00138 0.00138 1.97455 A66 1.87699 -0.00000 0.00000 0.00082 0.00082 1.87781 A67 1.88775 -0.00002 0.00000 0.00037 0.00037 1.88812 A68 1.88162 -0.00002 0.00000 -0.00038 -0.00038 1.88125 A69 0.73657 0.00017 0.00000 0.00719 0.00716 0.74373 A70 2.90303 -0.00044 0.00000 -0.00766 -0.00766 2.89536 A71 2.92999 -0.00010 0.00000 0.00460 0.00459 2.93458 D1 3.12220 -0.00008 0.00000 -0.00397 -0.00397 3.11824 D2 -1.02928 -0.00010 0.00000 -0.00460 -0.00460 -1.03388 D3 0.98742 -0.00008 0.00000 -0.00448 -0.00448 0.98294 D4 -1.04214 0.00015 0.00000 -0.00195 -0.00195 -1.04409 D5 1.08956 0.00014 0.00000 -0.00258 -0.00258 1.08697 D6 3.10626 0.00016 0.00000 -0.00246 -0.00246 3.10379 D7 0.99217 -0.00004 0.00000 -0.00357 -0.00357 0.98860 D8 3.12386 -0.00005 0.00000 -0.00420 -0.00420 3.11966 D9 -1.14262 -0.00003 0.00000 -0.00408 -0.00408 -1.14670 D10 -1.08698 -0.00012 0.00000 0.00608 0.00608 -1.08089 D11 0.94358 -0.00010 0.00000 0.00520 0.00520 0.94878 D12 3.06633 -0.00007 0.00000 0.00515 0.00515 3.07148 D13 3.05264 -0.00014 0.00000 0.00555 0.00555 3.05819 D14 -1.19999 -0.00012 0.00000 0.00468 0.00468 -1.19532 D15 0.92276 -0.00009 0.00000 0.00462 0.00462 0.92738 D16 1.04327 -0.00012 0.00000 0.00575 0.00575 1.04902 D17 3.07382 -0.00010 0.00000 0.00487 0.00487 3.07870 D18 -1.08661 -0.00007 0.00000 0.00482 0.00482 -1.08179 D19 3.12165 0.00002 0.00000 0.00344 0.00344 3.12509 D20 -1.06358 0.00003 0.00000 0.00349 0.00349 -1.06009 D21 1.02344 0.00002 0.00000 0.00339 0.00339 1.02683 D22 0.99100 0.00004 0.00000 0.00407 0.00407 0.99506 D23 3.08896 0.00005 0.00000 0.00411 0.00411 3.09307 D24 -1.10721 0.00004 0.00000 0.00402 0.00402 -1.10319 D25 -1.02683 0.00003 0.00000 0.00409 0.00409 -1.02275 D26 1.07113 0.00004 0.00000 0.00413 0.00413 1.07526 D27 -3.12504 0.00003 0.00000 0.00404 0.00404 -3.12100 D28 3.04048 -0.00025 0.00000 0.00009 0.00009 3.04058 D29 0.77745 -0.00016 0.00000 0.00111 0.00111 0.77857 D30 -1.13253 -0.00023 0.00000 0.00237 0.00237 -1.13015 D31 0.90464 -0.00010 0.00000 0.00007 0.00007 0.90471 D32 -1.35839 -0.00001 0.00000 0.00109 0.00109 -1.35730 D33 3.01482 -0.00008 0.00000 0.00235 0.00235 3.01717 D34 -1.13372 -0.00001 0.00000 0.00105 0.00105 -1.13267 D35 2.88644 0.00009 0.00000 0.00207 0.00207 2.88851 D36 0.97646 0.00001 0.00000 0.00333 0.00333 0.97979 D37 -2.94849 -0.00009 0.00000 -0.01919 -0.01918 -2.96767 D38 0.85248 -0.00020 0.00000 -0.02136 -0.02136 0.83112 D39 -1.18447 -0.00009 0.00000 -0.01377 -0.01377 -1.19824 D40 -0.68477 -0.00017 0.00000 -0.01839 -0.01838 -0.70315 D41 3.11621 -0.00027 0.00000 -0.02056 -0.02057 3.09564 D42 1.07925 -0.00017 0.00000 -0.01297 -0.01297 1.06628 D43 1.23616 -0.00015 0.00000 -0.01916 -0.01915 1.21701 D44 -1.24605 -0.00026 0.00000 -0.02133 -0.02134 -1.26739 D45 3.00018 -0.00015 0.00000 -0.01374 -0.01374 2.98644 D46 -1.44325 -0.00072 0.00000 -0.04486 -0.04486 -1.48811 D47 0.85384 -0.00060 0.00000 -0.04564 -0.04565 0.80820 D48 2.87515 -0.00065 0.00000 -0.04575 -0.04575 2.82940 D49 1.15974 0.00020 0.00000 -0.01714 -0.01713 1.14261 D50 -3.04916 0.00022 0.00000 -0.01444 -0.01443 -3.06359 D51 -0.90773 0.00005 0.00000 -0.02083 -0.02079 -0.92852 D52 -1.32892 0.00012 0.00000 -0.01802 -0.01801 -1.34693 D53 0.74536 0.00015 0.00000 -0.01532 -0.01531 0.73005 D54 2.88679 -0.00003 0.00000 -0.02171 -0.02167 2.86512 D55 -3.00749 -0.00015 0.00000 -0.02667 -0.02665 -3.03414 D56 -0.93321 -0.00012 0.00000 -0.02397 -0.02395 -0.95716 D57 1.20822 -0.00030 0.00000 -0.03036 -0.03031 1.17791 D58 1.79561 0.00009 0.00000 0.00019 0.00031 1.79592 D59 -2.44639 -0.00005 0.00000 -0.00011 -0.00002 -2.44641 D60 -0.44960 -0.00006 0.00000 0.00290 0.00306 -0.44653 D61 -0.80106 0.00028 0.00000 0.01114 0.01120 -0.78986 D62 -2.87581 0.00019 0.00000 0.00932 0.00939 -2.86642 D63 1.36904 0.00006 0.00000 0.00488 0.00493 1.37396 D64 0.67254 0.00015 0.00000 -0.01004 -0.01004 0.66250 D65 0.98402 -0.00044 0.00000 -0.01909 -0.01910 0.96492 D66 3.06358 -0.00028 0.00000 -0.01495 -0.01495 3.04864 D67 -1.14410 -0.00034 0.00000 -0.01659 -0.01659 -1.16069 D68 3.09154 0.00016 0.00000 0.02721 0.02722 3.11875 D69 -1.08409 0.00012 0.00000 0.02561 0.02561 -1.05848 D70 0.98756 0.00013 0.00000 0.02450 0.02450 1.01206 D71 1.00884 -0.00000 0.00000 0.02310 0.02310 1.03194 D72 3.11640 -0.00004 0.00000 0.02150 0.02150 3.13789 D73 -1.09514 -0.00003 0.00000 0.02038 0.02038 -1.07476 D74 -1.03477 0.00002 0.00000 0.02307 0.02307 -1.01171 D75 1.07278 -0.00002 0.00000 0.02147 0.02147 1.09425 D76 -3.13876 -0.00001 0.00000 0.02035 0.02035 -3.11840 D77 0.90120 0.00014 0.00000 0.08464 0.08464 0.98583 D78 3.01003 0.00008 0.00000 0.08473 0.08473 3.09476 D79 -1.16087 0.00011 0.00000 0.08402 0.08403 -1.07684 D80 3.02563 0.00063 0.00000 0.09005 0.09005 3.11568 D81 -1.14872 0.00057 0.00000 0.09014 0.09014 -1.05858 D82 0.96357 0.00060 0.00000 0.08944 0.08944 1.05301 D83 -1.20997 0.00041 0.00000 0.08903 0.08903 -1.12093 D84 0.89887 0.00036 0.00000 0.08912 0.08912 0.98799 D85 3.01115 0.00039 0.00000 0.08842 0.08842 3.09957 D86 -0.98400 0.00015 0.00000 0.02326 0.02326 -0.96074 D87 1.08141 0.00014 0.00000 0.02295 0.02295 1.10436 D88 -3.09341 0.00015 0.00000 0.02308 0.02308 -3.07033 D89 3.13493 -0.00014 0.00000 0.02279 0.02279 -3.12546 D90 -1.08284 -0.00015 0.00000 0.02247 0.02247 -1.06037 D91 1.02553 -0.00014 0.00000 0.02261 0.02261 1.04813 D92 1.09306 -0.00000 0.00000 0.02217 0.02217 1.11523 D93 -3.12471 -0.00001 0.00000 0.02185 0.02185 -3.10286 D94 -1.01635 -0.00001 0.00000 0.02199 0.02199 -0.99436 Item Value Threshold Converged? Maximum Force 0.001144 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.211421 0.001800 NO RMS Displacement 0.049670 0.001200 NO Predicted change in Energy=-2.694328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213494 -0.101111 -0.232270 2 6 0 0.619671 -0.070566 1.245758 3 6 0 2.130214 -0.211695 1.463062 4 1 0 2.390538 -0.169533 2.527542 5 1 0 2.499289 -1.166320 1.067289 6 1 0 2.678682 0.590160 0.953056 7 1 0 0.273873 0.871218 1.696505 8 1 0 0.096574 -0.874103 1.784954 9 6 0 -1.300499 0.006961 -0.457463 10 1 0 -1.813715 -0.850418 0.006530 11 1 0 -1.669398 0.907004 0.055295 12 6 0 -1.654035 0.071752 -1.944535 13 6 0 -3.044632 0.047660 -2.322361 14 1 0 -3.222651 -0.074943 -3.388324 15 6 0 -4.048660 0.937662 -1.637413 16 1 0 -3.800471 1.983612 -1.873932 17 1 0 -5.065248 0.741790 -1.985066 18 1 0 -4.020955 0.826404 -0.550227 19 1 0 -1.084631 -0.672694 -2.516332 20 1 0 0.697050 0.719162 -0.779032 21 1 0 0.579909 -1.034317 -0.688018 22 1 0 -1.163807 1.140057 -2.370981 23 8 0 -0.192944 2.150794 -2.807670 24 6 0 -0.526662 3.494454 -2.770396 25 6 0 -0.988733 3.949072 -1.360116 26 1 0 -1.233734 5.020165 -1.316455 27 1 0 -1.879774 3.387395 -1.052272 28 1 0 -0.198859 3.750757 -0.624375 29 6 0 0.728480 4.321858 -3.156434 30 1 0 1.093458 4.002089 -4.140392 31 1 0 0.533702 5.403327 -3.196371 32 1 0 1.531995 4.144911 -2.430151 33 6 0 -1.654680 3.821623 -3.786617 34 1 0 -1.355062 3.492792 -4.789686 35 1 0 -2.573814 3.283024 -3.521674 36 1 0 -1.895389 4.893441 -3.834572 37 35 0 -3.961771 -2.099037 -1.850466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533127 0.000000 3 C 2.561287 1.532604 0.000000 4 H 3.515787 2.188317 1.096660 0.000000 5 H 2.836967 2.183000 1.097343 1.771369 0.000000 6 H 2.821348 2.182145 1.097221 1.771769 1.769308 7 H 2.160842 1.099867 2.161758 2.500810 3.082199 8 H 2.163418 1.100015 2.162889 2.511996 2.524575 9 C 1.534460 2.567884 3.937768 4.750280 4.259090 10 H 2.174410 2.839934 4.252531 4.949226 4.452753 11 H 2.155057 2.759110 4.203611 4.873809 4.764531 12 C 2.539567 3.920200 5.100254 6.034588 5.277690 13 C 3.873758 5.115913 6.416831 7.287647 6.610487 14 H 4.665668 6.019816 7.225497 8.155630 7.333771 15 C 4.606456 5.578756 7.008027 7.748290 7.390385 16 H 4.811760 5.787035 7.150379 7.895416 7.632813 17 H 5.625646 6.589117 8.035757 8.762584 8.377349 18 H 4.346485 5.056237 6.554987 7.181350 7.007203 19 H 2.688639 4.173791 5.136470 6.145782 5.092199 20 H 1.098009 2.174726 2.819120 3.819831 3.195624 21 H 1.101291 2.160992 2.776202 3.790258 2.604333 22 H 2.830467 4.210369 5.232369 6.192246 5.528051 23 O 3.445135 4.693087 5.405327 6.365750 5.767727 24 C 4.462960 5.491170 6.222275 7.071281 6.753298 25 C 4.372798 5.053220 5.916937 6.595169 6.650250 26 H 5.431150 5.992962 6.812798 7.405716 7.608567 27 H 4.150162 4.846201 5.946457 6.610776 6.663711 28 H 3.893670 4.332424 5.048069 5.657581 5.858274 29 C 5.327158 6.219689 6.622515 7.432538 7.148126 30 H 5.734458 6.769166 7.087279 7.971586 7.470526 31 H 6.259973 7.050064 7.469112 8.201694 8.074812 32 H 4.959620 5.667000 5.873243 6.627989 6.432489 33 C 5.613493 6.756228 7.625759 8.494805 8.105273 34 H 6.012200 7.281736 8.060225 8.999109 8.418284 35 H 5.481025 6.646301 7.693408 8.553242 8.160369 36 H 6.509188 7.535029 8.386466 9.191266 8.947745 37 Br 4.903377 5.889899 7.187058 7.952469 7.150423 6 7 8 9 10 6 H 0.000000 7 H 2.532748 0.000000 8 H 3.082758 1.756531 0.000000 9 C 4.261874 2.804491 2.785053 0.000000 10 H 4.811736 3.190309 2.610087 1.101716 0.000000 11 H 4.451086 2.543846 3.046755 1.099584 1.764012 12 C 5.238055 4.196802 4.227098 1.529891 2.163920 13 C 6.616569 5.276553 5.252319 2.553723 2.783062 14 H 7.356336 6.243107 6.198283 3.505898 3.756528 15 C 7.217231 5.459278 5.672570 3.132232 3.300721 16 H 7.205067 5.530436 6.061430 3.487605 3.938917 17 H 8.283961 6.486674 6.593070 4.128786 4.132076 18 H 6.870284 4.847201 5.029795 2.842705 2.827299 19 H 5.272000 4.687984 4.465073 2.178870 2.632106 20 H 2.635078 2.516045 3.077838 2.144957 3.063434 21 H 3.120401 3.067682 2.524851 2.161793 2.499130 22 H 5.110414 4.322458 4.787191 2.228036 3.168112 23 O 4.982457 4.705616 5.506906 3.368408 4.421978 24 C 5.707299 5.241702 6.342234 4.255713 5.314673 25 C 5.484796 4.517775 5.859383 4.056133 5.058006 26 H 6.331085 5.344584 6.791969 5.086702 6.045694 27 H 5.711863 4.304082 5.487819 3.480903 4.368579 28 H 4.556084 3.728499 5.223167 3.906082 4.916972 29 C 5.883602 5.971985 7.198238 5.479009 6.574157 30 H 6.332252 6.674087 7.738265 5.937680 7.013946 31 H 6.707105 6.674411 8.025634 6.323501 7.407987 32 H 5.039568 5.415647 6.709549 5.388614 6.487257 33 C 7.189220 6.518347 7.493940 5.075466 6.020069 34 H 7.594436 7.183088 8.025142 5.560769 6.486719 35 H 7.406986 6.415257 7.250722 4.662972 5.487378 36 H 7.896945 7.174733 8.295273 5.969627 6.910330 37 Br 7.693317 6.272487 5.584524 3.668522 3.101875 11 12 13 14 15 11 H 0.000000 12 C 2.167303 0.000000 13 C 2.878018 1.441212 0.000000 14 H 3.903246 2.136961 1.087658 0.000000 15 C 2.920118 2.564830 1.506430 2.184800 0.000000 16 H 3.069605 2.875305 2.126098 2.620097 1.100705 17 H 3.965119 3.476632 2.162978 2.455880 1.092098 18 H 2.429603 2.848843 2.167973 3.082939 1.093215 19 H 3.074193 1.097895 2.097174 2.385122 3.485859 20 H 2.516239 2.702802 4.102799 4.775255 4.827663 21 H 3.062780 2.791546 4.120564 4.761461 5.119932 22 H 2.489327 1.250382 2.175592 2.598086 2.983533 23 O 3.453041 2.683692 3.576426 3.803970 4.208056 24 C 3.998159 3.697014 4.292004 4.515616 4.497256 25 C 3.423575 3.977157 4.513718 5.029584 4.302167 26 H 4.357705 5.005789 5.386743 5.848808 4.969271 27 H 2.724573 3.441014 3.758171 4.387282 3.323801 28 H 3.272822 4.170784 4.969357 5.605240 4.874497 29 C 5.265572 5.020805 5.762016 5.915832 6.048246 30 H 5.900568 5.274283 6.005542 5.984697 6.488220 31 H 5.970250 5.897370 6.500118 6.645184 6.585632 32 H 5.187523 5.193962 6.143664 6.428992 6.485260 33 C 4.822396 4.177894 4.280048 4.219052 4.320585 34 H 5.500813 4.459572 4.561937 4.263852 4.870419 35 H 4.388410 3.693999 3.482471 3.422676 3.350572 36 H 5.574389 5.184513 5.204723 5.161938 5.011215 37 Br 4.233578 3.169672 2.381625 2.647312 3.045403 16 17 18 19 20 16 H 0.000000 17 H 1.775988 0.000000 18 H 1.771987 1.776646 0.000000 19 H 3.852847 4.257737 3.838602 0.000000 20 H 4.798472 5.887199 4.724767 2.851291 0.000000 21 H 5.449956 6.058439 4.964798 2.498839 1.759743 22 H 2.812586 3.940659 3.402473 1.820292 2.484802 23 O 3.730156 5.138221 4.637210 2.975242 2.637618 24 C 3.715389 5.365880 4.925213 4.212007 3.628395 25 C 3.468849 5.224480 4.427341 4.765160 3.689422 26 H 4.014918 5.782043 5.093460 5.819844 4.745037 27 H 2.516905 4.244594 3.375704 4.388627 3.719428 28 H 4.201881 5.881080 4.813081 4.891934 3.164986 29 C 5.255816 6.910591 6.447298 5.351883 4.316532 30 H 5.758614 7.294151 7.009385 5.406962 4.715240 31 H 5.677002 7.385487 6.978194 6.324514 5.273671 32 H 5.780639 7.436596 6.736606 5.483018 3.893467 33 C 3.411901 4.935882 5.004480 4.705047 4.919499 34 H 4.093809 5.403645 5.673590 4.753161 5.290513 35 H 2.430681 3.876374 4.118093 4.344661 4.979360 36 H 3.992562 5.541199 5.643203 5.777279 5.786335 37 Br 4.085901 3.050586 3.201926 3.279599 5.549309 21 22 23 24 25 21 H 0.000000 22 H 3.255889 0.000000 23 O 3.903224 1.467944 0.000000 24 C 5.105935 2.471573 1.384984 0.000000 25 C 5.267496 2.990495 2.441822 1.552120 0.000000 26 H 6.351456 4.021461 3.397095 2.222991 1.099624 27 H 5.072894 2.702245 2.730567 2.189595 1.097362 28 H 4.848450 3.285957 2.706787 2.185991 1.097517 29 C 5.899472 3.784382 2.384152 1.552097 2.512876 30 H 6.127643 4.051825 2.618830 2.181598 3.473940 31 H 6.909213 4.662432 3.355305 2.224774 2.793653 32 H 5.546702 4.037326 2.663539 2.185620 2.745432 33 C 6.178581 3.071771 2.426248 1.553116 2.519452 34 H 6.408004 3.379656 2.660801 2.182608 3.479129 35 H 6.051034 2.811498 2.731353 2.190879 2.761962 36 H 7.153057 4.094534 3.387471 2.227790 2.799427 37 Br 4.807470 4.311760 5.760326 6.628227 6.757146 26 27 28 29 30 26 H 0.000000 27 H 1.775697 0.000000 28 H 1.778016 1.772174 0.000000 29 C 2.779108 3.479038 2.756346 0.000000 30 H 3.798279 4.330640 3.754415 1.097103 0.000000 31 H 2.608587 3.806049 3.143692 1.099594 1.779879 32 H 3.107354 3.756667 2.532201 1.097468 1.771338 33 C 2.777661 2.777745 3.481984 2.515316 2.776686 34 H 3.796171 3.775539 4.330493 2.774168 2.583838 35 H 3.110701 2.567203 3.775384 3.481052 3.787975 36 H 2.606675 3.163797 3.806482 2.769705 3.133886 37 Br 7.642669 5.922226 7.062782 8.058034 8.247596 31 32 33 34 35 31 H 0.000000 32 H 1.779689 0.000000 33 C 2.763909 3.478422 0.000000 34 H 3.123496 3.785204 1.097291 0.000000 35 H 3.775998 4.334968 1.097767 1.771218 0.000000 36 H 2.562765 3.778844 1.099561 1.779330 1.775277 37 Br 8.849079 8.336930 6.642708 6.833922 5.803959 36 37 36 H 0.000000 37 Br 7.556544 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468645 2.311504 -0.310670 2 6 0 -0.650552 3.556906 0.564752 3 6 0 -1.442634 4.673079 -0.124916 4 1 0 -1.570070 5.542379 0.531392 5 1 0 -0.934046 5.014583 -1.035342 6 1 0 -2.441624 4.325489 -0.416625 7 1 0 -1.159790 3.272362 1.497177 8 1 0 0.336124 3.940472 0.863718 9 6 0 0.351250 1.201372 0.360109 10 1 0 1.370070 1.561361 0.575033 11 1 0 -0.107162 0.962516 1.330620 12 6 0 0.425114 -0.057550 -0.506048 13 6 0 1.265650 -1.143955 -0.069793 14 1 0 1.406774 -1.931802 -0.806257 15 6 0 1.211104 -1.643030 1.350516 16 1 0 0.217424 -2.083786 1.523389 17 1 0 1.962527 -2.413277 1.536961 18 1 0 1.347811 -0.835429 2.074541 19 1 0 0.634966 0.197870 -1.552994 20 1 0 -1.445035 1.892095 -0.587045 21 1 0 0.020980 2.601522 -1.253537 22 1 0 -0.744629 -0.491950 -0.586387 23 8 0 -2.161140 -0.620445 -0.949490 24 6 0 -3.021013 -1.345654 -0.141486 25 6 0 -3.015952 -0.842974 1.326970 26 1 0 -3.713317 -1.398853 1.970284 27 1 0 -2.011471 -0.938522 1.758355 28 1 0 -3.294066 0.218165 1.361334 29 6 0 -4.461781 -1.193247 -0.698230 30 1 0 -4.489121 -1.517271 -1.746035 31 1 0 -5.202881 -1.780449 -0.136919 32 1 0 -4.765677 -0.139123 -0.668137 33 6 0 -2.656593 -2.855406 -0.145652 34 1 0 -2.638225 -3.228175 -1.177521 35 1 0 -1.655925 -3.006725 0.279620 36 1 0 -3.362647 -3.471810 0.429299 37 35 0 3.551784 -0.494124 -0.222923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5074134 0.2622817 0.1873186 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.0065768607 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999992 -0.002057 -0.000829 0.003176 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= 21051603. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 882. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1843 945. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 882. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1749 422. Error on total polarization charges = 0.01021 SCF Done: E(RB3LYP) = -3080.64339377 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0068 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 -0.000064432 0.000040375 0.000013021 2 6 0.000048193 0.000105266 -0.000005759 3 6 -0.000000608 -0.000000458 -0.000014795 4 1 -0.000000705 -0.000042142 -0.000007990 5 1 0.000008655 0.000007707 -0.000042820 6 1 -0.000009622 0.000017021 0.000014810 7 1 -0.000024763 -0.000010212 -0.000025500 8 1 0.000033570 -0.000006338 0.000010005 9 6 0.000151245 0.000176823 0.000050688 10 1 0.000060600 -0.000083745 -0.000081852 11 1 -0.000102965 -0.000171814 0.000160321 12 6 0.000059757 0.000146101 -0.000059309 13 6 0.000135684 -0.000282925 -0.000179149 14 1 -0.000052638 0.000088945 0.000027686 15 6 0.000060684 0.000212968 0.000301245 16 1 -0.000018325 0.000075570 0.000051622 17 1 0.000035220 -0.000053155 0.000035464 18 1 -0.000090722 0.000017153 -0.000092158 19 1 -0.000015862 0.000037148 -0.000076165 20 1 -0.000052485 0.000069964 -0.000080766 21 1 -0.000040086 -0.000078082 0.000106659 22 1 -0.000071805 -0.000012771 -0.000215827 23 8 0.000265405 -0.000026076 0.000421720 24 6 -0.000088121 -0.000039002 -0.000209634 25 6 -0.000072898 0.000049482 -0.000010171 26 1 0.000054156 0.000007811 0.000032977 27 1 -0.000050263 -0.000048661 -0.000002748 28 1 -0.000036504 -0.000038899 0.000038373 29 6 -0.000086431 -0.000061542 -0.000044075 30 1 -0.000075198 0.000107831 -0.000132832 31 1 0.000017046 0.000026222 0.000189796 32 1 0.000020130 -0.000165811 -0.000072202 33 6 0.000023287 -0.000029413 0.000033376 34 1 0.000137709 -0.000065354 -0.000004487 35 1 -0.000015903 -0.000058438 -0.000059799 36 1 -0.000053774 0.000018429 0.000055370 37 35 -0.000087232 0.000070023 -0.000125093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421720 RMS 0.000099978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000738635 RMS 0.000111997 Search for a saddle point. Step number 58 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 14 17 20 21 22 23 24 26 27 30 31 32 33 34 35 36 38 39 41 42 43 46 47 48 49 50 51 52 55 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 --- -0.03115 -0.00049 0.00199 0.00219 0.00263 Eigenvalues --- 0.00409 0.00469 0.00533 0.00707 0.00711 Eigenvalues --- 0.01560 0.01980 0.02169 0.02826 0.03173 Eigenvalues --- 0.03351 0.03453 0.03661 0.03822 0.03989 Eigenvalues --- 0.04032 0.04120 0.04191 0.04506 0.04551 Eigenvalues --- 0.04580 0.04609 0.04648 0.04718 0.04725 Eigenvalues --- 0.04825 0.04870 0.04898 0.05380 0.06035 Eigenvalues --- 0.06410 0.06665 0.06776 0.06997 0.07173 Eigenvalues --- 0.07469 0.07589 0.07782 0.08618 0.09793 Eigenvalues --- 0.10032 0.11275 0.11483 0.11775 0.11976 Eigenvalues --- 0.12297 0.12444 0.12496 0.12516 0.12883 Eigenvalues --- 0.13352 0.13588 0.13661 0.14236 0.14455 Eigenvalues --- 0.14597 0.15695 0.16126 0.16340 0.17422 Eigenvalues --- 0.17676 0.18120 0.18680 0.20277 0.21837 Eigenvalues --- 0.22839 0.24318 0.24512 0.25713 0.27882 Eigenvalues --- 0.28471 0.29558 0.31381 0.31947 0.32299 Eigenvalues --- 0.32459 0.32633 0.32709 0.32746 0.32931 Eigenvalues --- 0.33035 0.33111 0.33150 0.33272 0.33330 Eigenvalues --- 0.33427 0.33462 0.33531 0.33617 0.33781 Eigenvalues --- 0.33855 0.33945 0.34058 0.34214 0.34298 Eigenvalues --- 0.34481 0.38619 0.44610 0.72726 1.61237 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A36 R14 1 0.70944 -0.40073 -0.39728 0.11993 0.10288 D62 D61 A44 D44 D38 1 0.10236 0.09647 0.08898 0.08692 0.08680 RFO step: Lambda0=3.060524815D-07 Lambda=-6.04724238D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13950689 RMS(Int)= 0.01062895 Iteration 2 RMS(Cart)= 0.01578869 RMS(Int)= 0.00047940 Iteration 3 RMS(Cart)= 0.00017054 RMS(Int)= 0.00047315 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00047315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89719 -0.00001 0.00000 -0.00009 -0.00009 2.89710 R2 2.89971 -0.00012 0.00000 -0.00112 -0.00112 2.89859 R3 2.07494 0.00007 0.00000 -0.00156 -0.00156 2.07338 R4 2.08114 0.00000 0.00000 0.00070 0.00070 2.08184 R5 2.89620 -0.00002 0.00000 -0.00010 -0.00010 2.89610 R6 2.07845 -0.00000 0.00000 0.00025 0.00025 2.07869 R7 2.07873 -0.00001 0.00000 0.00001 0.00001 2.07874 R8 2.07239 -0.00000 0.00000 0.00007 0.00007 2.07246 R9 2.07368 0.00000 0.00000 -0.00011 -0.00011 2.07357 R10 2.07345 0.00000 0.00000 0.00014 0.00014 2.07359 R11 2.08194 0.00000 0.00000 0.00133 0.00133 2.08327 R12 2.07791 -0.00003 0.00000 0.00070 0.00070 2.07862 R13 2.89108 0.00016 0.00000 -0.00020 -0.00020 2.89088 R14 2.72350 0.00000 0.00000 -0.00181 -0.00181 2.72168 R15 2.07472 0.00001 0.00000 -0.00002 -0.00002 2.07470 R16 2.36288 -0.00032 0.00000 0.01295 0.01295 2.37583 R17 2.05538 -0.00003 0.00000 -0.00087 -0.00087 2.05450 R18 2.84674 0.00027 0.00000 0.01407 0.01347 2.86021 R19 4.50062 -0.00010 0.00000 -0.00282 -0.00172 4.49890 R20 2.08003 0.00006 0.00000 -0.00201 -0.00201 2.07802 R21 2.06377 -0.00003 0.00000 0.00032 0.00032 2.06408 R22 2.06588 -0.00014 0.00000 -0.00232 -0.00129 2.06459 R23 6.05076 0.00006 0.00000 -0.23295 -0.23387 5.81690 R24 2.77401 -0.00028 0.00000 -0.00716 -0.00716 2.76685 R25 2.61724 -0.00030 0.00000 -0.00016 -0.00016 2.61708 R26 2.93308 0.00005 0.00000 -0.00016 -0.00016 2.93292 R27 2.93304 -0.00014 0.00000 -0.00206 -0.00206 2.93098 R28 2.93496 -0.00010 0.00000 -0.00138 -0.00138 2.93358 R29 2.07799 -0.00000 0.00000 -0.00032 -0.00032 2.07767 R30 2.07371 0.00006 0.00000 0.00093 0.00093 2.07464 R31 2.07401 0.00000 0.00000 -0.00046 -0.00046 2.07355 R32 2.07322 0.00007 0.00000 0.00041 0.00041 2.07363 R33 2.07793 0.00001 0.00000 -0.00006 -0.00006 2.07787 R34 2.07391 -0.00001 0.00000 0.00030 0.00030 2.07421 R35 2.07358 0.00007 0.00000 0.00063 0.00063 2.07421 R36 2.07448 0.00003 0.00000 -0.00055 -0.00055 2.07393 R37 2.07787 0.00002 0.00000 0.00006 0.00006 2.07793 A1 1.98393 0.00016 0.00000 -0.00039 -0.00038 1.98354 A2 1.92677 -0.00003 0.00000 0.00386 0.00386 1.93063 A3 1.90466 -0.00005 0.00000 0.00160 0.00160 1.90626 A4 1.88475 -0.00014 0.00000 -0.00139 -0.00139 1.88337 A5 1.90416 -0.00000 0.00000 0.00109 0.00108 1.90524 A6 1.85505 0.00007 0.00000 -0.00516 -0.00516 1.84989 A7 1.97793 -0.00005 0.00000 0.00017 0.00016 1.97809 A8 1.90589 0.00001 0.00000 0.00013 0.00013 1.90602 A9 1.90924 0.00002 0.00000 0.00103 0.00103 1.91026 A10 1.90775 0.00001 0.00000 -0.00112 -0.00112 1.90664 A11 1.90914 0.00001 0.00000 0.00039 0.00039 1.90953 A12 1.84949 -0.00001 0.00000 -0.00066 -0.00066 1.84883 A13 1.94771 0.00001 0.00000 -0.00010 -0.00010 1.94761 A14 1.93956 0.00000 0.00000 0.00089 0.00089 1.94046 A15 1.93850 -0.00002 0.00000 -0.00079 -0.00079 1.93771 A16 1.87936 -0.00000 0.00000 0.00035 0.00035 1.87971 A17 1.88013 0.00001 0.00000 -0.00029 -0.00029 1.87983 A18 1.87548 0.00000 0.00000 -0.00007 -0.00007 1.87541 A19 1.92091 0.00014 0.00000 -0.00146 -0.00150 1.91941 A20 1.89677 -0.00007 0.00000 -0.00278 -0.00277 1.89399 A21 1.95372 -0.00012 0.00000 0.00506 0.00505 1.95877 A22 1.85910 -0.00005 0.00000 -0.00371 -0.00370 1.85539 A23 1.91206 0.00002 0.00000 0.00671 0.00670 1.91876 A24 1.91886 0.00009 0.00000 -0.00438 -0.00437 1.91449 A25 2.06813 -0.00004 0.00000 0.00292 0.00296 2.07109 A26 1.93657 0.00004 0.00000 0.00178 0.00174 1.93831 A27 1.85156 0.00001 0.00000 0.01158 0.01160 1.86316 A28 1.93109 0.00013 0.00000 0.00694 0.00683 1.93792 A29 1.87881 -0.00006 0.00000 -0.01646 -0.01647 1.86234 A30 1.77049 -0.00010 0.00000 -0.00958 -0.00958 1.76091 A31 2.00065 0.00013 0.00000 0.00228 0.00211 2.00275 A32 2.11065 -0.00033 0.00000 -0.00426 -0.00499 2.10566 A33 1.91207 0.00031 0.00000 0.02090 0.02226 1.93433 A34 1.98572 0.00011 0.00000 0.00331 0.00427 1.98999 A35 1.60036 -0.00009 0.00000 -0.00320 -0.00372 1.59664 A36 1.75765 -0.00005 0.00000 -0.01965 -0.02048 1.73718 A37 1.88960 0.00005 0.00000 0.00835 0.00983 1.89942 A38 1.94949 -0.00004 0.00000 -0.00623 -0.00748 1.94201 A39 1.95536 0.00006 0.00000 -0.00697 -0.00756 1.94781 A40 1.88801 0.00002 0.00000 0.00525 0.00520 1.89321 A41 1.88041 -0.00002 0.00000 0.00523 0.00467 1.88508 A42 1.89855 -0.00007 0.00000 -0.00468 -0.00382 1.89473 A43 1.25519 -0.00004 0.00000 0.08843 0.08817 1.34336 A44 2.09512 -0.00074 0.00000 -0.01037 -0.01037 2.08475 A45 1.96097 -0.00010 0.00000 -0.00388 -0.00388 1.95709 A46 1.89192 0.00004 0.00000 0.00082 0.00082 1.89274 A47 1.94095 -0.00002 0.00000 -0.00005 -0.00004 1.94091 A48 1.88661 0.00009 0.00000 0.00004 0.00003 1.88665 A49 1.89294 0.00007 0.00000 0.00339 0.00339 1.89632 A50 1.88841 -0.00007 0.00000 -0.00023 -0.00023 1.88817 A51 1.96894 0.00002 0.00000 0.00339 0.00339 1.97233 A52 1.92485 -0.00005 0.00000 -0.00072 -0.00073 1.92412 A53 1.91976 0.00004 0.00000 -0.00322 -0.00323 1.91654 A54 1.88232 0.00003 0.00000 0.00021 0.00021 1.88253 A55 1.88572 -0.00002 0.00000 0.00279 0.00279 1.88851 A56 1.87951 -0.00001 0.00000 -0.00259 -0.00260 1.87691 A57 1.91423 0.00002 0.00000 0.00176 0.00176 1.91599 A58 1.97152 -0.00002 0.00000 -0.00221 -0.00221 1.96931 A59 1.91934 -0.00007 0.00000 0.00026 0.00025 1.91959 A60 1.88916 0.00001 0.00000 -0.00022 -0.00022 1.88894 A61 1.87860 0.00002 0.00000 0.00055 0.00055 1.87915 A62 1.88841 0.00005 0.00000 -0.00004 -0.00004 1.88837 A63 1.91419 -0.00022 0.00000 -0.00296 -0.00296 1.91123 A64 1.92499 0.00007 0.00000 0.00063 0.00063 1.92562 A65 1.97455 0.00005 0.00000 0.00030 0.00030 1.97484 A66 1.87781 0.00003 0.00000 0.00170 0.00170 1.87951 A67 1.88812 0.00010 0.00000 -0.00051 -0.00051 1.88760 A68 1.88125 -0.00002 0.00000 0.00098 0.00098 1.88222 A69 0.74373 0.00004 0.00000 0.03492 0.03419 0.77792 A70 2.89536 -0.00038 0.00000 0.00077 0.00079 2.89616 A71 2.93458 0.00011 0.00000 -0.00579 -0.00583 2.92875 D1 3.11824 0.00008 0.00000 0.01700 0.01700 3.13523 D2 -1.03388 0.00007 0.00000 0.01577 0.01577 -1.01811 D3 0.98294 0.00008 0.00000 0.01563 0.01563 0.99857 D4 -1.04409 -0.00002 0.00000 0.01779 0.01779 -1.02631 D5 1.08697 -0.00002 0.00000 0.01656 0.01656 1.10353 D6 3.10379 -0.00001 0.00000 0.01642 0.01642 3.12021 D7 0.98860 0.00002 0.00000 0.01469 0.01469 1.00329 D8 3.11966 0.00001 0.00000 0.01347 0.01347 3.13313 D9 -1.14670 0.00002 0.00000 0.01332 0.01332 -1.13338 D10 -1.08089 -0.00006 0.00000 0.05861 0.05861 -1.02229 D11 0.94878 -0.00009 0.00000 0.05175 0.05175 1.00053 D12 3.07148 -0.00011 0.00000 0.04762 0.04762 3.11910 D13 3.05819 -0.00002 0.00000 0.05494 0.05494 3.11313 D14 -1.19532 -0.00005 0.00000 0.04808 0.04809 -1.14723 D15 0.92738 -0.00007 0.00000 0.04395 0.04395 0.97133 D16 1.04902 -0.00003 0.00000 0.06120 0.06120 1.11022 D17 3.07870 -0.00006 0.00000 0.05434 0.05435 3.13304 D18 -1.08179 -0.00007 0.00000 0.05021 0.05021 -1.03158 D19 3.12509 0.00001 0.00000 -0.03321 -0.03321 3.09188 D20 -1.06009 0.00002 0.00000 -0.03222 -0.03222 -1.09231 D21 1.02683 0.00002 0.00000 -0.03224 -0.03224 0.99460 D22 0.99506 0.00002 0.00000 -0.03268 -0.03268 0.96238 D23 3.09307 0.00003 0.00000 -0.03169 -0.03169 3.06137 D24 -1.10319 0.00002 0.00000 -0.03171 -0.03171 -1.13490 D25 -1.02275 0.00002 0.00000 -0.03149 -0.03149 -1.05423 D26 1.07526 0.00002 0.00000 -0.03050 -0.03050 1.04476 D27 -3.12100 0.00002 0.00000 -0.03051 -0.03051 3.13167 D28 3.04058 0.00031 0.00000 0.12771 0.12770 -3.11491 D29 0.77857 0.00012 0.00000 0.11287 0.11289 0.89145 D30 -1.13015 0.00020 0.00000 0.11731 0.11732 -1.01283 D31 0.90471 0.00020 0.00000 0.12143 0.12140 1.02611 D32 -1.35730 0.00001 0.00000 0.10659 0.10659 -1.25071 D33 3.01717 0.00010 0.00000 0.11103 0.11102 3.12819 D34 -1.13267 0.00020 0.00000 0.12454 0.12453 -1.00814 D35 2.88851 0.00001 0.00000 0.10970 0.10971 2.99822 D36 0.97979 0.00009 0.00000 0.11414 0.11415 1.09394 D37 -2.96767 -0.00020 0.00000 -0.05198 -0.05190 -3.01958 D38 0.83112 -0.00012 0.00000 -0.05544 -0.05580 0.77532 D39 -1.19824 -0.00008 0.00000 -0.04349 -0.04324 -1.24148 D40 -0.70315 -0.00005 0.00000 -0.03955 -0.03943 -0.74258 D41 3.09564 0.00003 0.00000 -0.04300 -0.04332 3.05232 D42 1.06628 0.00007 0.00000 -0.03105 -0.03076 1.03552 D43 1.21701 -0.00013 0.00000 -0.05596 -0.05589 1.16112 D44 -1.26739 -0.00006 0.00000 -0.05942 -0.05979 -1.32717 D45 2.98644 -0.00002 0.00000 -0.04746 -0.04723 2.93921 D46 -1.48811 -0.00014 0.00000 -0.21717 -0.21711 -1.70521 D47 0.80820 -0.00028 0.00000 -0.21699 -0.21716 0.59104 D48 2.82940 -0.00013 0.00000 -0.21823 -0.21812 2.61128 D49 1.14261 -0.00011 0.00000 -0.13798 -0.13772 1.00489 D50 -3.06359 -0.00007 0.00000 -0.12991 -0.12956 3.09004 D51 -0.92852 -0.00014 0.00000 -0.14562 -0.14524 -1.07375 D52 -1.34693 -0.00004 0.00000 -0.14108 -0.14088 -1.48781 D53 0.73005 -0.00000 0.00000 -0.13302 -0.13271 0.59734 D54 2.86512 -0.00007 0.00000 -0.14872 -0.14839 2.71674 D55 -3.03414 0.00007 0.00000 -0.12915 -0.12816 3.12088 D56 -0.95716 0.00010 0.00000 -0.12109 -0.12000 -1.07716 D57 1.17791 0.00003 0.00000 -0.13679 -0.13567 1.04224 D58 1.79592 -0.00019 0.00000 0.02011 0.02153 1.81745 D59 -2.44641 -0.00002 0.00000 0.02572 0.02711 -2.41930 D60 -0.44653 0.00006 0.00000 0.02607 0.02840 -0.41813 D61 -0.78986 -0.00000 0.00000 0.04437 0.04746 -0.74241 D62 -2.86642 -0.00009 0.00000 0.03487 0.03687 -2.82955 D63 1.37396 -0.00006 0.00000 0.02830 0.03022 1.40418 D64 0.66250 0.00004 0.00000 -0.05737 -0.05669 0.60581 D65 0.96492 -0.00012 0.00000 0.08131 0.08131 1.04623 D66 3.04864 -0.00005 0.00000 0.07952 0.07952 3.12816 D67 -1.16069 -0.00013 0.00000 0.07972 0.07972 -1.08097 D68 3.11875 0.00001 0.00000 -0.02874 -0.02874 3.09002 D69 -1.05848 0.00002 0.00000 -0.02668 -0.02668 -1.08515 D70 1.01206 -0.00001 0.00000 -0.03231 -0.03230 0.97975 D71 1.03194 -0.00004 0.00000 -0.02742 -0.02742 1.00452 D72 3.13789 -0.00003 0.00000 -0.02536 -0.02536 3.11254 D73 -1.07476 -0.00005 0.00000 -0.03099 -0.03098 -1.10574 D74 -1.01171 -0.00004 0.00000 -0.02898 -0.02899 -1.04069 D75 1.09425 -0.00003 0.00000 -0.02692 -0.02693 1.06732 D76 -3.11840 -0.00005 0.00000 -0.03255 -0.03255 3.13223 D77 0.98583 0.00011 0.00000 0.01381 0.01381 0.99964 D78 3.09476 0.00012 0.00000 0.01329 0.01329 3.10805 D79 -1.07684 0.00011 0.00000 0.01192 0.01192 -1.06492 D80 3.11568 0.00006 0.00000 0.00963 0.00963 3.12531 D81 -1.05858 0.00007 0.00000 0.00911 0.00911 -1.04947 D82 1.05301 0.00006 0.00000 0.00774 0.00774 1.06074 D83 -1.12093 0.00016 0.00000 0.01352 0.01352 -1.10741 D84 0.98799 0.00017 0.00000 0.01301 0.01301 1.00099 D85 3.09957 0.00016 0.00000 0.01163 0.01163 3.11121 D86 -0.96074 -0.00004 0.00000 -0.01597 -0.01597 -0.97671 D87 1.10436 -0.00010 0.00000 -0.01532 -0.01532 1.08903 D88 -3.07033 -0.00004 0.00000 -0.01341 -0.01341 -3.08374 D89 -3.12546 0.00006 0.00000 -0.01340 -0.01340 -3.13886 D90 -1.06037 -0.00000 0.00000 -0.01275 -0.01275 -1.07312 D91 1.04813 0.00006 0.00000 -0.01084 -0.01084 1.03730 D92 1.11523 -0.00005 0.00000 -0.01514 -0.01514 1.10009 D93 -3.10286 -0.00011 0.00000 -0.01449 -0.01449 -3.11736 D94 -0.99436 -0.00005 0.00000 -0.01258 -0.01258 -1.00694 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.735963 0.001800 NO RMS Displacement 0.147689 0.001200 NO Predicted change in Energy=-3.868182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223783 -0.077698 -0.213531 2 6 0 0.623048 -0.213338 1.260414 3 6 0 2.139741 -0.223431 1.480081 4 1 0 2.392783 -0.270883 2.546134 5 1 0 2.605884 -1.086242 0.987840 6 1 0 2.603350 0.681263 1.066979 7 1 0 0.179291 0.614315 1.833183 8 1 0 0.187585 -1.134692 1.674571 9 6 0 -1.292900 -0.075709 -0.442466 10 1 0 -1.734046 -1.007123 -0.051072 11 1 0 -1.733516 0.744581 0.143098 12 6 0 -1.655068 0.092684 -1.919193 13 6 0 -3.046380 0.147152 -2.287451 14 1 0 -3.234085 0.147620 -3.358320 15 6 0 -4.023194 0.984661 -1.490412 16 1 0 -3.674202 2.027437 -1.484477 17 1 0 -5.021763 0.956411 -1.932120 18 1 0 -4.091617 0.645508 -0.454108 19 1 0 -1.110053 -0.627336 -2.543600 20 1 0 0.630647 0.847519 -0.640436 21 1 0 0.675260 -0.901599 -0.788869 22 1 0 -1.138395 1.174465 -2.297920 23 8 0 -0.143868 2.177556 -2.683248 24 6 0 -0.521393 3.505997 -2.786510 25 6 0 -1.065511 4.065249 -1.444872 26 1 0 -1.321254 5.133291 -1.496712 27 1 0 -1.967615 3.517271 -1.142856 28 1 0 -0.316408 3.930116 -0.654557 29 6 0 0.723378 4.340243 -3.186763 30 1 0 1.141257 3.956422 -4.126002 31 1 0 0.496211 5.407532 -3.322140 32 1 0 1.499200 4.250085 -2.415561 33 6 0 -1.605690 3.698197 -3.880700 34 1 0 -1.235998 3.304320 -4.836192 35 1 0 -2.514161 3.140687 -3.619330 36 1 0 -1.887418 4.750552 -4.029992 37 35 0 -4.070084 -1.988680 -2.046501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533077 0.000000 3 C 2.561339 1.532551 0.000000 4 H 3.515342 2.188229 1.096700 0.000000 5 H 2.852167 2.183551 1.097285 1.771582 0.000000 6 H 2.806790 2.181587 1.097295 1.771671 1.769278 7 H 2.160995 1.099998 2.160987 2.488257 3.081372 8 H 2.164134 1.100022 2.163131 2.523625 2.514382 9 C 1.533865 2.567022 3.937135 4.749114 4.274046 10 H 2.173319 2.811758 4.238493 4.931353 4.463248 11 H 2.152753 2.778381 4.210308 4.881812 4.784965 12 C 2.543304 3.923438 5.104465 6.037915 5.291164 13 C 3.878874 5.116835 6.420863 7.288538 6.648073 14 H 4.679457 6.028306 7.240567 8.166968 7.383546 15 C 4.560246 5.530806 6.947307 7.683414 7.373943 16 H 4.608816 5.569727 6.903401 7.637827 7.432821 17 H 5.615931 6.589725 8.020117 8.748514 8.419002 18 H 4.382189 5.089722 6.582246 7.203378 7.066448 19 H 2.740519 4.200662 5.187900 6.188886 5.146829 20 H 1.097184 2.176857 2.814408 3.809222 3.208158 21 H 1.101661 2.162404 2.784376 3.803936 2.630227 22 H 2.787134 4.205998 5.193609 6.166288 5.470524 23 O 3.364645 4.675147 5.320988 6.306812 5.629422 24 C 4.474190 5.614338 6.260516 7.155021 6.716713 25 C 4.510265 5.336301 6.100964 6.833005 6.777543 26 H 5.584630 6.322064 7.038057 7.703490 7.763890 27 H 4.311574 5.138549 6.143534 6.853599 6.830013 28 H 4.068032 4.660247 5.276485 5.935699 6.033333 29 C 5.348636 6.365733 6.679269 7.544237 7.100555 30 H 5.694147 6.831465 7.063731 7.997113 7.329732 31 H 6.310738 7.253280 7.580914 8.383199 8.074389 32 H 5.020491 5.848297 5.966461 6.771710 6.425284 33 C 5.572475 6.833625 7.625312 8.546670 8.020654 34 H 5.910838 7.280012 7.983479 8.969329 8.243569 35 H 5.427136 6.701005 7.679849 8.586609 8.081324 36 H 6.506500 7.676656 8.445082 9.315598 8.912719 37 Br 5.044692 6.009410 7.356277 8.112445 7.388515 6 7 8 9 10 6 H 0.000000 7 H 2.543150 0.000000 8 H 3.082658 1.756204 0.000000 9 C 4.246433 2.796794 2.791976 0.000000 10 H 4.786824 3.136930 2.585881 1.102420 0.000000 11 H 4.434633 2.555814 3.093171 1.099956 1.762433 12 C 5.234288 4.209192 4.221015 1.529786 2.169261 13 C 6.592186 5.253838 5.272501 2.555059 2.838303 14 H 7.344637 6.230621 6.219497 3.510025 3.810701 15 C 7.109387 5.370690 5.677978 3.110800 3.358437 16 H 6.908673 5.277612 5.906949 3.343592 3.876521 17 H 8.198332 6.430046 6.672199 4.145933 4.266485 18 H 6.865680 4.844927 5.100192 2.890173 2.907193 19 H 5.342104 4.728671 4.442324 2.180021 2.597365 20 H 2.614281 2.525252 3.079728 2.142796 3.062486 21 H 3.109205 3.069061 2.522043 2.162347 2.521951 22 H 5.056328 4.372193 4.782375 2.242658 3.187860 23 O 4.883677 4.790229 5.483743 3.379139 4.427098 24 C 5.708986 5.494938 6.476101 4.349527 5.414924 25 C 5.587602 4.919768 6.191975 4.266621 5.302695 26 H 6.464950 5.810419 7.184792 5.314689 6.321784 27 H 5.815499 4.679013 5.850089 3.722269 4.660116 28 H 4.695074 4.174817 5.597421 4.128578 5.172061 29 C 5.917496 6.275223 7.341292 5.576485 6.668269 30 H 6.311215 6.899778 7.776605 5.979268 7.036278 31 H 6.785427 7.046469 8.237904 6.446656 7.538019 32 H 5.107223 5.745677 6.888058 5.513749 6.609306 33 C 7.162222 6.733865 7.578502 5.114847 6.068160 34 H 7.514549 7.329374 8.007587 5.543705 6.460183 35 H 7.362009 6.585372 7.321454 4.682857 5.526787 36 H 7.918663 7.467031 8.454808 6.042896 7.000439 37 Br 7.833075 6.315435 5.718690 3.734318 3.225254 11 12 13 14 15 11 H 0.000000 12 C 2.164294 0.000000 13 C 2.826323 1.440253 0.000000 14 H 3.855904 2.137147 1.087195 0.000000 15 C 2.822874 2.566612 1.513558 2.193720 0.000000 16 H 2.839187 2.830044 2.138785 2.690484 1.099642 17 H 3.894094 3.475748 2.164093 2.425691 1.092266 18 H 2.434566 2.896353 2.168415 3.068827 1.092535 19 H 3.080456 1.097886 2.101144 2.403297 3.492009 20 H 2.492747 2.725709 4.089462 4.776286 4.732811 21 H 3.062788 2.774285 4.146834 4.794363 5.111321 22 H 2.549027 1.257233 2.167000 2.563352 3.001692 23 O 3.545226 2.685925 3.564235 3.758431 4.230251 24 C 4.204434 3.699752 4.231603 4.354809 4.505509 25 C 3.740951 4.043987 4.470488 4.869478 4.270829 26 H 4.703160 5.069284 5.335064 5.655212 4.950924 27 H 3.065336 3.525362 3.719077 4.226910 3.280291 28 H 3.576602 4.256430 4.942662 5.489121 4.807767 29 C 5.482070 5.030457 5.709803 5.767932 6.055368 30 H 6.066751 5.255274 5.952068 5.851490 6.515309 31 H 6.222754 5.902870 6.425896 6.448496 6.583467 32 H 5.411631 5.242115 6.124767 6.334272 6.481954 33 C 4.993109 4.104835 4.150175 3.940958 4.349837 34 H 5.620776 4.358797 4.443116 4.017613 4.933916 35 H 4.528421 3.594277 3.319399 3.089477 3.384955 36 H 5.786724 5.119101 5.056771 4.842689 5.019257 37 Br 4.210060 3.190703 2.380715 2.642638 3.025258 16 17 18 19 20 16 H 0.000000 17 H 1.778596 0.000000 18 H 1.773590 1.773796 0.000000 19 H 3.839846 4.264227 3.856920 0.000000 20 H 4.542723 5.799141 4.730253 2.971072 0.000000 21 H 5.289701 6.100434 5.022820 2.518262 1.755971 22 H 2.796349 3.906648 3.521499 1.818694 2.446151 23 O 3.731333 5.084215 4.785494 2.969922 2.557724 24 C 3.717746 5.242490 5.135074 4.182101 3.605598 25 C 3.310516 5.055117 4.672639 4.819703 3.725299 26 H 3.896517 5.597292 5.376070 5.858788 4.786540 27 H 2.291015 4.063097 3.637688 4.458167 3.759117 28 H 3.947624 5.710994 5.008096 4.996872 3.224828 29 C 5.252196 6.784622 6.656023 5.334039 4.323367 30 H 5.821279 7.196944 7.199161 5.346329 4.698422 31 H 5.674010 7.224449 7.207679 6.293317 5.291817 32 H 5.707115 7.321541 6.935236 5.532977 3.934833 33 C 3.579395 4.794154 5.219221 4.554528 4.860748 34 H 4.336965 5.317737 5.867410 4.552995 5.208128 35 H 2.672568 3.729049 4.328153 4.162536 4.901249 36 H 4.133715 5.349831 5.873400 5.633412 5.750079 37 Br 4.074529 3.097150 3.078169 3.295777 5.667267 21 22 23 24 25 21 H 0.000000 22 H 3.142709 0.000000 23 O 3.706863 1.464157 0.000000 24 C 4.984922 2.460784 1.384899 0.000000 25 C 5.303791 3.014902 2.438520 1.552036 0.000000 26 H 6.395858 4.043226 3.395655 2.225183 1.099457 27 H 5.161056 2.740532 2.737461 2.189356 1.097855 28 H 4.934259 3.312087 2.686415 2.183373 1.097276 29 C 5.764470 3.778676 2.383875 1.551007 2.511957 30 H 5.912189 4.034599 2.626300 2.182093 3.474209 31 H 6.801077 4.651863 3.354196 2.222218 2.786545 32 H 5.464874 4.053417 2.658328 2.184963 2.748480 33 C 5.993352 3.015424 2.425523 1.552383 2.521860 34 H 6.141944 3.314911 2.664116 2.180030 3.479817 35 H 5.875712 2.739505 2.724364 2.190471 2.771582 36 H 7.001357 4.043453 3.387328 2.227373 2.797859 37 Br 5.028088 4.320126 5.760047 6.582727 6.785239 26 27 28 29 30 26 H 0.000000 27 H 1.776096 0.000000 28 H 1.779486 1.770695 0.000000 29 C 2.768703 3.477971 2.767929 0.000000 30 H 3.789743 4.330947 3.765158 1.097320 0.000000 31 H 2.590478 3.793785 3.155806 1.099563 1.779888 32 H 3.095043 3.765049 2.549499 1.097625 1.771996 33 C 2.797105 2.767583 3.481958 2.513628 2.769941 34 H 3.808481 3.771119 4.327047 2.762771 2.565336 35 H 3.146269 2.563874 3.774016 3.479613 3.779448 36 H 2.623841 3.140537 3.812447 2.774102 3.132528 37 Br 7.653809 5.962587 7.145609 8.020769 8.174756 31 32 33 34 35 31 H 0.000000 32 H 1.779763 0.000000 33 C 2.766189 3.477291 0.000000 34 H 3.117114 3.772961 1.097623 0.000000 35 H 3.780112 4.334385 1.097475 1.772351 0.000000 36 H 2.571840 3.784975 1.099595 1.779295 1.775701 37 Br 8.785343 8.371100 6.463598 6.620443 5.586152 36 37 36 H 0.000000 37 Br 7.356325 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613306 2.344144 -0.296902 2 6 0 -0.732310 3.649343 0.498472 3 6 0 -1.689901 4.662775 -0.137678 4 1 0 -1.792035 5.563752 0.479217 5 1 0 -1.335852 4.975057 -1.128215 6 1 0 -2.690592 4.231482 -0.266752 7 1 0 -1.071906 3.421201 1.519560 8 1 0 0.263202 4.104782 0.606075 9 6 0 0.350303 1.327968 0.328866 10 1 0 1.356682 1.769002 0.418411 11 1 0 0.014634 1.113761 1.354218 12 6 0 0.420350 0.027045 -0.472970 13 6 0 1.260404 -1.038206 0.010641 14 1 0 1.356741 -1.884406 -0.665123 15 6 0 1.259093 -1.417069 1.476015 16 1 0 0.234762 -1.685852 1.772179 17 1 0 1.909887 -2.273836 1.664330 18 1 0 1.586064 -0.586808 2.106401 19 1 0 0.611349 0.228207 -1.535234 20 1 0 -1.593772 1.861994 -0.397058 21 1 0 -0.281588 2.573182 -1.322164 22 1 0 -0.749600 -0.430344 -0.524405 23 8 0 -2.164888 -0.586777 -0.865351 24 6 0 -2.946387 -1.470356 -0.139754 25 6 0 -2.998781 -1.102965 1.367261 26 1 0 -3.656974 -1.764800 1.948261 27 1 0 -1.994122 -1.157039 1.806602 28 1 0 -3.356862 -0.072649 1.486605 29 6 0 -4.392332 -1.419568 -0.698583 30 1 0 -4.385204 -1.659349 -1.769360 31 1 0 -5.070047 -2.122635 -0.193176 32 1 0 -4.802477 -0.407635 -0.586540 33 6 0 -2.424382 -2.925783 -0.278089 34 1 0 -2.379060 -3.199493 -1.340070 35 1 0 -1.409212 -3.007243 0.130870 36 1 0 -3.056026 -3.662566 0.238908 37 35 0 3.561560 -0.487358 -0.252126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4920168 0.2631863 0.1862544 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1130.3262951564 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999847 0.002996 -0.001372 -0.017165 Ang= 2.00 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= 20988075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1828 748. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 2635 590. Error on total polarization charges = 0.01013 SCF Done: E(RB3LYP) = -3080.64309768 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0068 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 0.000377020 -0.000451521 -0.000173037 2 6 -0.000096772 0.000317734 0.000042733 3 6 0.000083884 0.000015336 -0.000034356 4 1 0.000012788 -0.000209364 -0.000043129 5 1 0.000021032 0.000063639 -0.000151424 6 1 -0.000007687 0.000028768 0.000130473 7 1 -0.000041179 0.000082147 -0.000135407 8 1 0.000016632 0.000023021 0.000072741 9 6 -0.000154572 0.000862591 -0.000023292 10 1 -0.000268081 -0.000035509 -0.000692170 11 1 -0.000105730 -0.000373341 0.000267410 12 6 -0.000337065 -0.000475221 -0.000146803 13 6 -0.001894896 0.001706712 0.002007125 14 1 0.000258862 -0.000142268 0.000006936 15 6 0.001576505 -0.001495701 -0.001890180 16 1 -0.000109788 0.000249994 -0.000253877 17 1 -0.000192788 -0.000007807 0.000319015 18 1 0.000290536 0.000776701 0.000280029 19 1 0.000041862 0.000268630 -0.000303910 20 1 0.000084381 0.000283004 -0.000119172 21 1 -0.000141277 -0.000304937 0.000434353 22 1 0.000402238 0.000239727 0.000043358 23 8 0.000274111 -0.000593112 0.001252044 24 6 -0.000315459 0.000299084 -0.000259696 25 6 -0.000068947 -0.000725365 -0.000002839 26 1 -0.000053559 -0.000023438 -0.000008243 27 1 0.000016288 0.000304483 0.000042836 28 1 0.000124017 -0.000014483 -0.000095361 29 6 0.000363886 0.000079160 0.000052952 30 1 -0.000122273 -0.000045175 -0.000072323 31 1 0.000073929 0.000038223 0.000126610 32 1 -0.000188682 -0.000057752 -0.000216855 33 6 0.000047181 -0.000077176 -0.000409849 34 1 -0.000323488 0.000043674 0.000014466 35 1 -0.000077182 -0.000040631 -0.000003088 36 1 -0.000029413 0.000004702 0.000119305 37 35 0.000463685 -0.000614530 -0.000177373 ------------------------------------------------------------------- Cartesian Forces: Max 0.002007125 RMS 0.000496663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002377975 RMS 0.000310667 Search for a saddle point. Step number 59 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 34 45 48 52 53 54 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 --- -0.03114 0.00123 0.00180 0.00235 0.00297 Eigenvalues --- 0.00383 0.00415 0.00465 0.00645 0.00715 Eigenvalues --- 0.01402 0.01988 0.02115 0.02824 0.03147 Eigenvalues --- 0.03343 0.03465 0.03678 0.03826 0.03987 Eigenvalues --- 0.04032 0.04123 0.04193 0.04503 0.04546 Eigenvalues --- 0.04581 0.04610 0.04644 0.04718 0.04725 Eigenvalues --- 0.04827 0.04870 0.04897 0.05392 0.06034 Eigenvalues --- 0.06420 0.06676 0.06791 0.07000 0.07176 Eigenvalues --- 0.07477 0.07590 0.07787 0.08623 0.09792 Eigenvalues --- 0.10044 0.11278 0.11481 0.11775 0.11976 Eigenvalues --- 0.12296 0.12452 0.12497 0.12526 0.12964 Eigenvalues --- 0.13353 0.13590 0.13663 0.14234 0.14457 Eigenvalues --- 0.14597 0.15702 0.16127 0.16345 0.17428 Eigenvalues --- 0.17702 0.18140 0.18669 0.20289 0.21843 Eigenvalues --- 0.22837 0.24318 0.24510 0.25714 0.27882 Eigenvalues --- 0.28471 0.29559 0.31383 0.31949 0.32299 Eigenvalues --- 0.32461 0.32634 0.32709 0.32746 0.32931 Eigenvalues --- 0.33047 0.33135 0.33247 0.33305 0.33333 Eigenvalues --- 0.33428 0.33477 0.33606 0.33637 0.33782 Eigenvalues --- 0.33928 0.34021 0.34060 0.34219 0.34322 Eigenvalues --- 0.34481 0.38616 0.44611 0.72430 1.61144 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 R14 1 0.70911 -0.40121 -0.40055 0.11905 0.10313 D62 D44 D52 D38 D61 1 0.09808 0.09088 0.09068 0.09010 0.08849 RFO step: Lambda0=1.823014277D-06 Lambda=-5.38252151D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07821330 RMS(Int)= 0.00297444 Iteration 2 RMS(Cart)= 0.00383382 RMS(Int)= 0.00014859 Iteration 3 RMS(Cart)= 0.00001083 RMS(Int)= 0.00014839 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89710 -0.00016 0.00000 0.00004 0.00004 2.89713 R2 2.89859 0.00031 0.00000 0.00089 0.00089 2.89947 R3 2.07338 0.00032 0.00000 0.00109 0.00109 2.07447 R4 2.08184 -0.00005 0.00000 -0.00046 -0.00046 2.08138 R5 2.89610 0.00009 0.00000 0.00018 0.00018 2.89628 R6 2.07869 0.00000 0.00000 -0.00015 -0.00015 2.07855 R7 2.07874 0.00000 0.00000 0.00003 0.00003 2.07877 R8 2.07246 -0.00003 0.00000 -0.00008 -0.00008 2.07239 R9 2.07357 0.00003 0.00000 0.00016 0.00016 2.07373 R10 2.07359 -0.00003 0.00000 -0.00015 -0.00015 2.07344 R11 2.08327 -0.00011 0.00000 -0.00072 -0.00072 2.08256 R12 2.07862 -0.00010 0.00000 -0.00074 -0.00074 2.07787 R13 2.89088 -0.00053 0.00000 0.00041 0.00041 2.89129 R14 2.72168 -0.00044 0.00000 0.00213 0.00213 2.72382 R15 2.07470 0.00002 0.00000 0.00013 0.00013 2.07483 R16 2.37583 -0.00060 0.00000 -0.00881 -0.00881 2.36702 R17 2.05450 -0.00005 0.00000 0.00060 0.00060 2.05510 R18 2.86021 -0.00238 0.00000 -0.00757 -0.00773 2.85248 R19 4.49890 0.00006 0.00000 -0.00755 -0.00718 4.49172 R20 2.07802 0.00020 0.00000 0.00107 0.00107 2.07909 R21 2.06408 0.00005 0.00000 -0.00014 -0.00014 2.06394 R22 2.06459 -0.00005 0.00000 0.00019 0.00053 2.06512 R23 5.81690 0.00037 0.00000 0.13526 0.13494 5.95184 R24 2.76685 -0.00088 0.00000 0.00186 0.00186 2.76872 R25 2.61708 0.00005 0.00000 -0.00002 -0.00002 2.61706 R26 2.93292 -0.00020 0.00000 0.00043 0.00043 2.93335 R27 2.93098 0.00014 0.00000 0.00067 0.00067 2.93165 R28 2.93358 0.00044 0.00000 0.00068 0.00068 2.93426 R29 2.07767 -0.00001 0.00000 0.00021 0.00021 2.07788 R30 2.07464 -0.00015 0.00000 -0.00083 -0.00083 2.07381 R31 2.07355 0.00002 0.00000 0.00020 0.00020 2.07375 R32 2.07363 0.00002 0.00000 0.00003 0.00003 2.07367 R33 2.07787 0.00001 0.00000 0.00010 0.00010 2.07798 R34 2.07421 -0.00028 0.00000 -0.00044 -0.00044 2.07377 R35 2.07421 -0.00014 0.00000 -0.00037 -0.00037 2.07384 R36 2.07393 0.00008 0.00000 0.00029 0.00029 2.07422 R37 2.07793 0.00000 0.00000 0.00006 0.00006 2.07800 A1 1.98354 0.00024 0.00000 0.00102 0.00102 1.98457 A2 1.93063 -0.00011 0.00000 -0.00259 -0.00259 1.92804 A3 1.90626 -0.00020 0.00000 -0.00265 -0.00265 1.90361 A4 1.88337 -0.00002 0.00000 0.00133 0.00133 1.88470 A5 1.90524 -0.00008 0.00000 -0.00119 -0.00119 1.90405 A6 1.84989 0.00018 0.00000 0.00437 0.00437 1.85426 A7 1.97809 -0.00021 0.00000 -0.00119 -0.00119 1.97691 A8 1.90602 0.00006 0.00000 0.00046 0.00046 1.90648 A9 1.91026 0.00002 0.00000 -0.00050 -0.00050 1.90976 A10 1.90664 0.00015 0.00000 0.00134 0.00134 1.90798 A11 1.90953 0.00002 0.00000 -0.00057 -0.00057 1.90895 A12 1.84883 -0.00002 0.00000 0.00058 0.00058 1.84941 A13 1.94761 0.00003 0.00000 0.00041 0.00041 1.94802 A14 1.94046 -0.00004 0.00000 -0.00091 -0.00091 1.93954 A15 1.93771 0.00004 0.00000 0.00054 0.00054 1.93825 A16 1.87971 -0.00002 0.00000 -0.00038 -0.00038 1.87933 A17 1.87983 0.00000 0.00000 0.00046 0.00046 1.88029 A18 1.87541 -0.00001 0.00000 -0.00012 -0.00012 1.87529 A19 1.91941 0.00023 0.00000 0.00105 0.00102 1.92043 A20 1.89399 0.00007 0.00000 0.00288 0.00287 1.89687 A21 1.95877 0.00008 0.00000 -0.00114 -0.00115 1.95762 A22 1.85539 -0.00002 0.00000 0.00096 0.00096 1.85636 A23 1.91876 -0.00054 0.00000 -0.00771 -0.00771 1.91105 A24 1.91449 0.00019 0.00000 0.00426 0.00426 1.91875 A25 2.07109 -0.00039 0.00000 -0.00339 -0.00340 2.06769 A26 1.93831 0.00025 0.00000 -0.00107 -0.00109 1.93721 A27 1.86316 -0.00021 0.00000 -0.00640 -0.00639 1.85677 A28 1.93792 -0.00007 0.00000 -0.00511 -0.00515 1.93278 A29 1.86234 0.00053 0.00000 0.01294 0.01294 1.87528 A30 1.76091 -0.00005 0.00000 0.00532 0.00532 1.76623 A31 2.00275 -0.00005 0.00000 -0.00221 -0.00227 2.00049 A32 2.10566 0.00044 0.00000 0.00396 0.00377 2.10943 A33 1.93433 -0.00107 0.00000 -0.01564 -0.01524 1.91909 A34 1.98999 -0.00029 0.00000 -0.00439 -0.00414 1.98586 A35 1.59664 0.00012 0.00000 0.00456 0.00441 1.60104 A36 1.73718 0.00074 0.00000 0.01501 0.01476 1.75194 A37 1.89942 0.00005 0.00000 -0.00593 -0.00546 1.89396 A38 1.94201 0.00020 0.00000 0.00467 0.00424 1.94625 A39 1.94781 -0.00001 0.00000 0.00541 0.00532 1.95313 A40 1.89321 -0.00012 0.00000 -0.00287 -0.00287 1.89033 A41 1.88508 -0.00010 0.00000 -0.00309 -0.00329 1.88179 A42 1.89473 -0.00003 0.00000 0.00136 0.00159 1.89632 A43 1.34336 -0.00007 0.00000 -0.05114 -0.05117 1.29219 A44 2.08475 -0.00140 0.00000 0.00300 0.00300 2.08775 A45 1.95709 -0.00035 0.00000 0.00089 0.00089 1.95799 A46 1.89274 -0.00002 0.00000 -0.00147 -0.00147 1.89127 A47 1.94091 0.00027 0.00000 0.00125 0.00125 1.94216 A48 1.88665 0.00018 0.00000 0.00019 0.00019 1.88684 A49 1.89632 -0.00005 0.00000 -0.00194 -0.00194 1.89438 A50 1.88817 -0.00001 0.00000 0.00108 0.00108 1.88926 A51 1.97233 -0.00002 0.00000 -0.00179 -0.00179 1.97054 A52 1.92412 0.00034 0.00000 0.00160 0.00160 1.92573 A53 1.91654 -0.00023 0.00000 0.00124 0.00124 1.91778 A54 1.88253 -0.00019 0.00000 -0.00073 -0.00073 1.88180 A55 1.88851 0.00008 0.00000 -0.00177 -0.00177 1.88674 A56 1.87691 0.00003 0.00000 0.00152 0.00152 1.87843 A57 1.91599 -0.00016 0.00000 0.00025 0.00025 1.91623 A58 1.96931 0.00011 0.00000 0.00211 0.00211 1.97142 A59 1.91959 -0.00005 0.00000 -0.00352 -0.00352 1.91607 A60 1.88894 0.00006 0.00000 0.00031 0.00030 1.88925 A61 1.87915 0.00008 0.00000 -0.00018 -0.00019 1.87897 A62 1.88837 -0.00003 0.00000 0.00101 0.00101 1.88938 A63 1.91123 0.00046 0.00000 0.00231 0.00231 1.91354 A64 1.92562 -0.00004 0.00000 -0.00039 -0.00039 1.92523 A65 1.97484 -0.00018 0.00000 -0.00090 -0.00090 1.97394 A66 1.87951 -0.00018 0.00000 -0.00088 -0.00088 1.87863 A67 1.88760 -0.00007 0.00000 0.00060 0.00060 1.88820 A68 1.88222 0.00001 0.00000 -0.00077 -0.00078 1.88145 A69 0.77792 -0.00053 0.00000 -0.01893 -0.01921 0.75871 A70 2.89616 0.00035 0.00000 -0.00292 -0.00291 2.89324 A71 2.92875 0.00045 0.00000 0.00273 0.00272 2.93147 D1 3.13523 -0.00013 0.00000 0.00225 0.00225 3.13748 D2 -1.01811 -0.00004 0.00000 0.00350 0.00350 -1.01461 D3 0.99857 -0.00002 0.00000 0.00418 0.00418 1.00275 D4 -1.02631 -0.00008 0.00000 0.00278 0.00278 -1.02353 D5 1.10353 0.00001 0.00000 0.00404 0.00403 1.10757 D6 3.12021 0.00003 0.00000 0.00471 0.00471 3.12492 D7 1.00329 -0.00004 0.00000 0.00503 0.00503 1.00832 D8 3.13313 0.00005 0.00000 0.00628 0.00628 3.13941 D9 -1.13338 0.00007 0.00000 0.00696 0.00696 -1.12642 D10 -1.02229 -0.00029 0.00000 -0.04401 -0.04401 -1.06630 D11 1.00053 -0.00014 0.00000 -0.04066 -0.04066 0.95988 D12 3.11910 0.00019 0.00000 -0.03407 -0.03407 3.08503 D13 3.11313 -0.00028 0.00000 -0.04235 -0.04236 3.07077 D14 -1.14723 -0.00014 0.00000 -0.03901 -0.03900 -1.18624 D15 0.97133 0.00019 0.00000 -0.03242 -0.03241 0.93892 D16 1.11022 -0.00044 0.00000 -0.04760 -0.04760 1.06262 D17 3.13304 -0.00030 0.00000 -0.04425 -0.04425 3.08880 D18 -1.03158 0.00003 0.00000 -0.03766 -0.03766 -1.06924 D19 3.09188 0.00019 0.00000 0.03223 0.03223 3.12411 D20 -1.09231 0.00016 0.00000 0.03140 0.03140 -1.06091 D21 0.99460 0.00014 0.00000 0.03100 0.03100 1.02560 D22 0.96238 0.00015 0.00000 0.03147 0.03147 0.99385 D23 3.06137 0.00012 0.00000 0.03064 0.03064 3.09202 D24 -1.13490 0.00010 0.00000 0.03024 0.03024 -1.10466 D25 -1.05423 0.00007 0.00000 0.03034 0.03034 -1.02389 D26 1.04476 0.00005 0.00000 0.02951 0.02951 1.07427 D27 3.13167 0.00003 0.00000 0.02911 0.02911 -3.12240 D28 -3.11491 -0.00034 0.00000 -0.06157 -0.06157 3.10671 D29 0.89145 -0.00012 0.00000 -0.04951 -0.04950 0.84196 D30 -1.01283 -0.00007 0.00000 -0.05193 -0.05193 -1.06476 D31 1.02611 -0.00030 0.00000 -0.05658 -0.05659 0.96952 D32 -1.25071 -0.00008 0.00000 -0.04452 -0.04452 -1.29523 D33 3.12819 -0.00003 0.00000 -0.04694 -0.04695 3.08124 D34 -1.00814 -0.00007 0.00000 -0.05575 -0.05575 -1.06389 D35 2.99822 0.00015 0.00000 -0.04368 -0.04368 2.95455 D36 1.09394 0.00019 0.00000 -0.04611 -0.04611 1.04783 D37 -3.01958 0.00044 0.00000 0.03594 0.03595 -2.98362 D38 0.77532 0.00039 0.00000 0.04182 0.04170 0.81703 D39 -1.24148 -0.00002 0.00000 0.03175 0.03182 -1.20965 D40 -0.74258 0.00037 0.00000 0.02570 0.02573 -0.71684 D41 3.05232 0.00032 0.00000 0.03158 0.03149 3.08381 D42 1.03552 -0.00010 0.00000 0.02150 0.02161 1.05713 D43 1.16112 0.00055 0.00000 0.03619 0.03621 1.19732 D44 -1.32717 0.00050 0.00000 0.04207 0.04196 -1.28522 D45 2.93921 0.00009 0.00000 0.03199 0.03208 2.97129 D46 -1.70521 0.00039 0.00000 0.10412 0.10411 -1.60110 D47 0.59104 -0.00003 0.00000 0.10410 0.10407 0.69511 D48 2.61128 0.00009 0.00000 0.10503 0.10507 2.71635 D49 1.00489 0.00046 0.00000 0.07680 0.07688 1.08177 D50 3.09004 0.00046 0.00000 0.07232 0.07242 -3.12073 D51 -1.07375 0.00056 0.00000 0.08113 0.08123 -0.99252 D52 -1.48781 0.00032 0.00000 0.08191 0.08197 -1.40583 D53 0.59734 0.00033 0.00000 0.07743 0.07751 0.67485 D54 2.71674 0.00042 0.00000 0.08624 0.08632 2.80306 D55 3.12088 -0.00009 0.00000 0.07078 0.07112 -3.09118 D56 -1.07716 -0.00009 0.00000 0.06630 0.06665 -1.01050 D57 1.04224 0.00001 0.00000 0.07511 0.07547 1.11771 D58 1.81745 0.00023 0.00000 -0.01086 -0.01046 1.80699 D59 -2.41930 -0.00001 0.00000 -0.01479 -0.01441 -2.43371 D60 -0.41813 -0.00021 0.00000 -0.01679 -0.01609 -0.43422 D61 -0.74241 0.00014 0.00000 -0.02591 -0.02490 -0.76730 D62 -2.82955 0.00015 0.00000 -0.01988 -0.01924 -2.84879 D63 1.40418 0.00036 0.00000 -0.01553 -0.01489 1.38929 D64 0.60581 -0.00031 0.00000 0.03072 0.03086 0.63667 D65 1.04623 0.00037 0.00000 -0.04105 -0.04105 1.00519 D66 3.12816 0.00036 0.00000 -0.04122 -0.04122 3.08693 D67 -1.08097 0.00049 0.00000 -0.04007 -0.04007 -1.12104 D68 3.09002 -0.00010 0.00000 0.00764 0.00764 3.09765 D69 -1.08515 -0.00012 0.00000 0.00662 0.00662 -1.07854 D70 0.97975 -0.00002 0.00000 0.01022 0.01022 0.98998 D71 1.00452 0.00003 0.00000 0.00879 0.00879 1.01331 D72 3.11254 0.00001 0.00000 0.00777 0.00777 3.12031 D73 -1.10574 0.00011 0.00000 0.01138 0.01138 -1.09437 D74 -1.04069 -0.00003 0.00000 0.00845 0.00845 -1.03224 D75 1.06732 -0.00005 0.00000 0.00743 0.00743 1.07475 D76 3.13223 0.00005 0.00000 0.01104 0.01104 -3.13992 D77 0.99964 0.00026 0.00000 0.02592 0.02592 1.02556 D78 3.10805 0.00029 0.00000 0.02790 0.02790 3.13595 D79 -1.06492 0.00029 0.00000 0.02812 0.02812 -1.03681 D80 3.12531 -0.00008 0.00000 0.02624 0.02625 -3.13163 D81 -1.04947 -0.00005 0.00000 0.02822 0.02822 -1.02125 D82 1.06074 -0.00005 0.00000 0.02844 0.02844 1.08919 D83 -1.10741 -0.00005 0.00000 0.02464 0.02464 -1.08277 D84 1.00099 -0.00002 0.00000 0.02661 0.02662 1.02761 D85 3.11121 -0.00002 0.00000 0.02684 0.02683 3.13804 D86 -0.97671 -0.00012 0.00000 0.00085 0.00084 -0.97587 D87 1.08903 -0.00009 0.00000 0.00095 0.00095 1.08998 D88 -3.08374 -0.00023 0.00000 -0.00095 -0.00095 -3.08469 D89 -3.13886 0.00018 0.00000 0.00023 0.00023 -3.13863 D90 -1.07312 0.00021 0.00000 0.00033 0.00033 -1.07278 D91 1.03730 0.00007 0.00000 -0.00157 -0.00157 1.03573 D92 1.10009 0.00000 0.00000 0.00046 0.00046 1.10055 D93 -3.11736 0.00004 0.00000 0.00057 0.00057 -3.11679 D94 -1.00694 -0.00011 0.00000 -0.00133 -0.00133 -1.00827 Item Value Threshold Converged? Maximum Force 0.002378 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.416302 0.001800 NO RMS Displacement 0.079790 0.001200 NO Predicted change in Energy=-3.169572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217077 -0.093258 -0.229000 2 6 0 0.620812 -0.134403 1.249408 3 6 0 2.137619 -0.192259 1.461426 4 1 0 2.396418 -0.202931 2.527057 5 1 0 2.566682 -1.093395 1.005267 6 1 0 2.632629 0.674579 1.005969 7 1 0 0.215465 0.751214 1.760486 8 1 0 0.151341 -1.003936 1.732718 9 6 0 -1.299918 -0.040958 -0.452993 10 1 0 -1.775162 -0.941024 -0.030479 11 1 0 -1.708730 0.815112 0.102935 12 6 0 -1.660736 0.079056 -1.934991 13 6 0 -3.054036 0.095043 -2.303826 14 1 0 -3.240462 0.026337 -3.373035 15 6 0 -4.039480 0.971239 -1.569204 16 1 0 -3.741737 2.021680 -1.704774 17 1 0 -5.052401 0.848714 -1.958900 18 1 0 -4.050054 0.762424 -0.496575 19 1 0 -1.108055 -0.655683 -2.535161 20 1 0 0.663157 0.778773 -0.724630 21 1 0 0.626162 -0.979909 -0.738535 22 1 0 -1.153696 1.151790 -2.336347 23 8 0 -0.165148 2.154145 -2.742173 24 6 0 -0.520457 3.492307 -2.773624 25 6 0 -1.029147 3.996190 -1.396358 26 1 0 -1.272986 5.068381 -1.396386 27 1 0 -1.931194 3.446653 -1.098638 28 1 0 -0.264557 3.820418 -0.629059 29 6 0 0.732983 4.321866 -3.157608 30 1 0 1.110386 3.994287 -4.134548 31 1 0 0.532858 5.401833 -3.210327 32 1 0 1.528713 4.155326 -2.420490 33 6 0 -1.622862 3.757808 -3.834389 34 1 0 -1.282552 3.404959 -4.816243 35 1 0 -2.536612 3.205076 -3.580732 36 1 0 -1.887467 4.821298 -3.924696 37 35 0 -4.018052 -2.044351 -1.925152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533096 0.000000 3 C 2.560434 1.532646 0.000000 4 H 3.515310 2.188575 1.096659 0.000000 5 H 2.836253 2.183045 1.097371 1.771373 0.000000 6 H 2.819506 2.182000 1.097216 1.771872 1.769204 7 H 2.161294 1.099920 2.162003 2.500915 3.082395 8 H 2.163791 1.100037 2.162805 2.512560 2.524097 9 C 1.534335 2.568288 3.937582 4.750772 4.264358 10 H 2.174197 2.833626 4.253973 4.948520 4.466273 11 H 2.155006 2.764552 4.201750 4.874938 4.768203 12 C 2.542889 3.923191 5.102623 6.037375 5.281177 13 C 3.878214 5.116896 6.419732 7.289285 6.629854 14 H 4.674809 6.025135 7.234885 8.163214 7.358414 15 C 4.587765 5.557458 6.978181 7.718732 7.384579 16 H 4.724731 5.692777 7.035139 7.780375 7.539507 17 H 5.625591 6.591290 8.029860 8.758692 8.402887 18 H 4.360298 5.066532 6.559915 7.185490 7.034259 19 H 2.718580 4.193289 5.169320 6.173522 5.121515 20 H 1.097760 2.175433 2.809944 3.813320 3.181347 21 H 1.101420 2.160284 2.782934 3.794943 2.611388 22 H 2.805366 4.202476 5.202144 6.171813 5.481647 23 O 3.393076 4.667752 5.336534 6.315237 5.661513 24 C 4.458178 5.535369 6.211042 7.089440 6.696202 25 C 4.431635 5.175349 5.978164 6.690314 6.678448 26 H 5.497782 6.136420 6.890112 7.526265 7.647122 27 H 4.231113 4.984979 6.029166 6.722600 6.728250 28 H 3.963444 4.466892 5.122710 5.764477 5.901907 29 C 5.323179 6.268389 6.609524 7.453605 7.072273 30 H 5.723577 6.802407 7.063802 7.977938 7.377195 31 H 6.259718 7.109633 7.462868 8.234307 8.005977 32 H 4.957166 5.717885 5.860165 6.650228 6.353131 33 C 5.587032 6.784421 7.601967 8.503532 8.031733 34 H 5.960639 7.276125 8.002917 8.970828 8.303119 35 H 5.449396 6.667210 7.669007 8.558877 8.096410 36 H 6.499242 7.590901 8.387334 9.231450 8.895369 37 Br 4.961856 5.936732 7.265772 8.022370 7.269828 6 7 8 9 10 6 H 0.000000 7 H 2.533348 0.000000 8 H 3.082592 1.756541 0.000000 9 C 4.255055 2.797037 2.794783 0.000000 10 H 4.807600 3.167621 2.612323 1.102041 0.000000 11 H 4.436511 2.540490 3.070016 1.099563 1.762449 12 C 5.238023 4.198628 4.231854 1.530004 2.163521 13 C 6.605208 5.257265 5.270283 2.553627 2.806611 14 H 7.354529 6.230724 6.215666 3.506691 3.775655 15 C 7.157973 5.407385 5.689199 3.126607 3.339396 16 H 7.056582 5.411244 6.010554 3.432770 3.930432 17 H 8.238960 6.449322 6.643741 4.140097 4.202651 18 H 6.850081 4.825879 5.073608 2.865409 2.879951 19 H 5.319955 4.709952 4.463424 2.179477 2.607659 20 H 2.623862 2.525271 3.078729 2.144623 3.063486 21 H 3.131539 3.067664 2.516570 2.161700 2.503839 22 H 5.072974 4.338099 4.786185 2.234066 3.175393 23 O 4.905634 4.731493 5.486192 3.368460 4.418768 24 C 5.671584 5.349143 6.401143 4.298470 5.362234 25 C 5.496625 4.695167 6.015474 4.154734 5.176703 26 H 6.350641 5.551510 6.978040 5.195773 6.183109 27 H 5.739534 4.477513 5.671091 3.602609 4.518520 28 H 4.578571 3.919230 5.387519 4.001649 5.031060 29 C 5.852071 6.099593 7.253811 5.521038 6.615720 30 H 6.305759 6.787476 7.767034 5.970478 7.037547 31 H 6.673314 6.814542 8.100194 6.370709 7.461249 32 H 5.007480 5.549159 6.764930 5.429641 6.526909 33 C 7.144548 6.612237 7.537552 5.095954 6.047475 34 H 7.528730 7.248433 8.023921 5.559910 6.483346 35 H 7.359504 6.490299 7.292025 4.674280 5.511284 36 H 7.870070 7.301315 8.372361 6.003288 6.955710 37 Br 7.759872 6.270708 5.643254 3.683625 3.136507 11 12 13 14 15 11 H 0.000000 12 C 2.167308 0.000000 13 C 2.849710 1.441381 0.000000 14 H 3.879527 2.136886 1.087512 0.000000 15 C 2.872772 2.566751 1.509466 2.187481 0.000000 16 H 2.976026 2.856107 2.131602 2.648729 1.100207 17 H 3.928413 3.477979 2.163437 2.441148 1.092192 18 H 2.417433 2.871388 2.168780 3.077545 1.092817 19 H 3.079545 1.097954 2.098558 2.390469 3.489011 20 H 2.512376 2.712021 4.096202 4.776866 4.781751 21 H 3.062988 2.789770 4.141197 4.785802 5.124959 22 H 2.524185 1.252571 2.174642 2.587655 2.991464 23 O 3.502898 2.682223 3.574595 3.792508 4.217295 24 C 4.105357 3.695108 4.263935 4.446422 4.493321 25 C 3.581755 4.004119 4.488054 4.955492 4.271102 26 H 4.530798 5.033270 5.360008 5.761971 4.946709 27 H 2.901426 3.480423 3.734508 4.311105 3.285419 28 H 3.413695 4.201496 4.946157 5.548015 4.822006 29 C 5.374982 5.022561 5.739033 5.855446 6.043686 30 H 6.000902 5.276950 5.991500 5.937543 6.499303 31 H 6.086085 5.896634 6.469126 6.569656 6.574932 32 H 5.292045 5.198488 6.123815 6.379728 6.470540 33 C 4.916233 4.140333 4.219803 4.093087 4.328519 34 H 5.575594 4.416590 4.517294 4.163094 4.905804 35 H 4.468413 3.639728 3.401547 3.262349 3.360786 36 H 5.683597 5.147736 5.130847 5.012642 5.000246 37 Br 4.197932 3.172679 2.376915 2.643626 3.036600 16 17 18 19 20 16 H 0.000000 17 H 1.777152 0.000000 18 H 1.772154 1.774976 0.000000 19 H 3.846309 4.260652 3.849963 0.000000 20 H 4.680661 5.847728 4.718753 2.910821 0.000000 21 H 5.387178 6.089272 4.996125 2.518034 1.759126 22 H 2.802418 3.928642 3.453296 1.818947 2.457179 23 O 3.726357 5.118878 4.698095 2.971038 2.578414 24 C 3.698896 5.309508 5.009518 4.196184 3.600359 25 C 3.369266 5.139030 4.515831 4.789887 3.696875 26 H 3.933475 5.692626 5.202214 5.838572 4.754013 27 H 2.382439 4.151057 3.472338 4.423835 3.740070 28 H 4.059976 5.789901 4.868148 4.937631 3.181413 29 C 5.236860 6.853493 6.529025 5.343488 4.298577 30 H 5.773914 7.253139 7.092949 5.394604 4.708193 31 H 5.653697 7.313829 7.063402 6.312048 5.250557 32 H 5.730824 7.379554 6.807046 5.487396 3.876369 33 C 3.469731 4.872579 5.099469 4.629463 4.875564 34 H 4.200273 5.376854 5.770753 4.660751 5.236786 35 H 2.524276 3.809459 4.215338 4.247287 4.927756 36 H 4.025448 5.446337 5.736136 5.704000 5.752226 37 Br 4.081363 3.072596 3.149578 3.281553 5.596874 21 22 23 24 25 21 H 0.000000 22 H 3.203909 0.000000 23 O 3.803029 1.465141 0.000000 24 C 5.045497 2.463782 1.384887 0.000000 25 C 5.285294 2.998284 2.439435 1.552265 0.000000 26 H 6.373487 4.029571 3.395765 2.224207 1.099569 27 H 5.124860 2.720813 2.736915 2.190398 1.097414 28 H 4.883493 3.290438 2.692880 2.184560 1.097380 29 C 5.828562 3.779340 2.382906 1.551362 2.512602 30 H 6.042350 4.054551 2.636630 2.182601 3.474952 31 H 6.844347 4.655231 3.354677 2.224067 2.776000 32 H 5.478523 4.027857 2.641472 2.182521 2.759859 33 C 6.090023 3.042298 2.426850 1.552742 2.520579 34 H 6.284740 3.353097 2.667376 2.181905 3.479854 35 H 5.966181 2.770728 2.726074 2.190618 2.769441 36 H 7.079827 4.065288 3.387986 2.227083 2.794639 37 Br 4.910175 4.311489 5.756715 6.603610 6.760275 26 27 28 29 30 26 H 0.000000 27 H 1.775357 0.000000 28 H 1.778519 1.771407 0.000000 29 C 2.771841 3.478965 2.764073 0.000000 30 H 3.785719 4.332189 3.769503 1.097338 0.000000 31 H 2.581211 3.788603 3.130446 1.099617 1.780143 32 H 3.119612 3.771004 2.556796 1.097390 1.771701 33 C 2.789959 2.770599 3.481817 2.515194 2.759831 34 H 3.802958 3.773999 4.329138 2.766617 2.556985 35 H 3.136882 2.566259 3.775349 3.480877 3.772289 36 H 2.613616 3.142955 3.807469 2.775719 3.116907 37 Br 7.642378 5.932051 7.082662 8.038657 8.224808 31 32 33 34 35 31 H 0.000000 32 H 1.780267 0.000000 33 C 2.781978 3.477004 0.000000 34 H 3.140412 3.769071 1.097429 0.000000 35 H 3.792702 4.333129 1.097631 1.771753 0.000000 36 H 2.589463 3.791628 1.099628 1.779549 1.775352 37 Br 8.820891 8.333545 6.561034 6.748063 5.700183 36 37 36 H 0.000000 37 Br 7.461549 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539777 2.321549 -0.308625 2 6 0 -0.697104 3.591673 0.535422 3 6 0 -1.591472 4.648545 -0.121945 4 1 0 -1.699522 5.537041 0.511743 5 1 0 -1.177073 4.974137 -1.084487 6 1 0 -2.595885 4.250800 -0.313876 7 1 0 -1.111897 3.324390 1.518444 8 1 0 0.294628 4.024652 0.733104 9 6 0 0.358526 1.258729 0.337632 10 1 0 1.375064 1.659699 0.480343 11 1 0 -0.029163 1.032998 1.341516 12 6 0 0.427408 -0.022800 -0.495345 13 6 0 1.270477 -1.097286 -0.034591 14 1 0 1.394970 -1.911733 -0.744422 15 6 0 1.235311 -1.545708 1.406301 16 1 0 0.224839 -1.917923 1.631819 17 1 0 1.947559 -2.352587 1.592135 18 1 0 1.450397 -0.724333 2.094291 19 1 0 0.628704 0.204244 -1.550538 20 1 0 -1.519354 1.865356 -0.501999 21 1 0 -0.126451 2.592523 -1.292932 22 1 0 -0.742653 -0.465100 -0.560626 23 8 0 -2.159165 -0.598822 -0.910273 24 6 0 -2.981017 -1.405038 -0.140542 25 6 0 -2.996783 -0.972525 1.350166 26 1 0 -3.679756 -1.577326 1.964019 27 1 0 -1.991811 -1.057854 1.782678 28 1 0 -3.305200 0.077529 1.430828 29 6 0 -4.427597 -1.294477 -0.690003 30 1 0 -4.450030 -1.604457 -1.742410 31 1 0 -5.146212 -1.913321 -0.133423 32 1 0 -4.763968 -0.250962 -0.643129 33 6 0 -2.543795 -2.892920 -0.218338 34 1 0 -2.523551 -3.217054 -1.266612 35 1 0 -1.530894 -3.014004 0.186835 36 1 0 -3.210854 -3.568174 0.336861 37 35 0 3.556468 -0.477612 -0.234536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5027370 0.2628196 0.1872013 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.5835977962 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999967 -0.002198 0.000458 0.007754 Ang= -0.93 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= 21147075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2650 2495. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2653 2373. Error on total polarization charges = 0.01024 SCF Done: E(RB3LYP) = -3080.64342536 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0068 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 0.000111007 0.000012970 -0.000137432 2 6 -0.000023374 0.000018816 -0.000006371 3 6 -0.000001384 -0.000028659 -0.000001093 4 1 -0.000000719 -0.000053858 0.000001761 5 1 0.000003027 0.000020756 -0.000048849 6 1 0.000002778 0.000014875 0.000039666 7 1 0.000043717 0.000028455 -0.000040346 8 1 -0.000035659 0.000039939 0.000058792 9 6 -0.000028922 -0.000345574 -0.000009755 10 1 0.000065421 -0.000076678 -0.000045311 11 1 -0.000031521 -0.000012964 0.000102082 12 6 -0.000129383 0.000031032 0.000100369 13 6 -0.000489628 0.000572641 0.000469563 14 1 0.000093209 0.000054158 -0.000007610 15 6 0.000644043 -0.000651518 -0.000475055 16 1 -0.000032411 0.000111346 -0.000158808 17 1 -0.000040914 -0.000045481 0.000127573 18 1 0.000102021 0.000266933 0.000062961 19 1 0.000013286 0.000032983 -0.000028204 20 1 -0.000091720 -0.000264307 -0.000106774 21 1 0.000003884 -0.000060448 0.000077276 22 1 -0.000033910 0.000103623 0.000043422 23 8 0.000090374 0.000376603 -0.000009471 24 6 -0.000194954 0.000047357 0.000162763 25 6 0.000100345 0.000143406 0.000013583 26 1 -0.000031925 0.000002405 -0.000017060 27 1 -0.000037263 -0.000048709 0.000011739 28 1 0.000009946 -0.000064450 -0.000080376 29 6 0.000048543 0.000021908 0.000045158 30 1 0.000033965 0.000018115 0.000018179 31 1 0.000004546 -0.000004502 -0.000019445 32 1 0.000097123 -0.000000821 0.000056902 33 6 0.000026992 -0.000122104 -0.000051214 34 1 -0.000078967 -0.000008940 -0.000058456 35 1 -0.000025817 -0.000028214 0.000019677 36 1 0.000016351 -0.000000146 -0.000014295 37 35 -0.000202105 -0.000100950 -0.000095541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651518 RMS 0.000156577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000826760 RMS 0.000135373 Search for a saddle point. Step number 60 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 17 20 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 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 --- -0.03097 0.00082 0.00188 0.00221 0.00293 Eigenvalues --- 0.00349 0.00393 0.00493 0.00672 0.00796 Eigenvalues --- 0.01587 0.01992 0.02057 0.02818 0.03098 Eigenvalues --- 0.03353 0.03469 0.03702 0.03832 0.03988 Eigenvalues --- 0.04033 0.04122 0.04192 0.04491 0.04549 Eigenvalues --- 0.04581 0.04614 0.04653 0.04719 0.04725 Eigenvalues --- 0.04828 0.04867 0.04901 0.05376 0.06042 Eigenvalues --- 0.06418 0.06663 0.06762 0.06976 0.07180 Eigenvalues --- 0.07472 0.07590 0.07794 0.08632 0.09799 Eigenvalues --- 0.10039 0.11286 0.11477 0.11775 0.11977 Eigenvalues --- 0.12298 0.12456 0.12498 0.12503 0.12904 Eigenvalues --- 0.13350 0.13589 0.13662 0.14233 0.14454 Eigenvalues --- 0.14598 0.15676 0.16126 0.16342 0.17431 Eigenvalues --- 0.17711 0.18127 0.18675 0.20271 0.21917 Eigenvalues --- 0.22849 0.24317 0.24516 0.25716 0.27882 Eigenvalues --- 0.28471 0.29560 0.31386 0.31948 0.32300 Eigenvalues --- 0.32462 0.32634 0.32708 0.32747 0.32932 Eigenvalues --- 0.33044 0.33133 0.33209 0.33281 0.33331 Eigenvalues --- 0.33431 0.33472 0.33579 0.33627 0.33788 Eigenvalues --- 0.33900 0.33965 0.34057 0.34219 0.34309 Eigenvalues --- 0.34481 0.38623 0.44602 0.72019 1.61047 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A36 R14 1 0.71097 -0.40135 -0.40079 0.11892 0.10346 D62 D61 D52 D38 D44 1 0.09858 0.09152 0.09097 0.09018 0.08971 RFO step: Lambda0=2.151158221D-07 Lambda=-1.34488920D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04620027 RMS(Int)= 0.00113307 Iteration 2 RMS(Cart)= 0.00150625 RMS(Int)= 0.00010929 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00010929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89713 0.00006 0.00000 0.00033 0.00033 2.89746 R2 2.89947 0.00002 0.00000 0.00099 0.00099 2.90046 R3 2.07447 -0.00020 0.00000 -0.00056 -0.00056 2.07391 R4 2.08138 0.00001 0.00000 -0.00011 -0.00011 2.08127 R5 2.89628 0.00001 0.00000 -0.00014 -0.00014 2.89615 R6 2.07855 0.00000 0.00000 -0.00004 -0.00004 2.07851 R7 2.07877 0.00000 0.00000 0.00004 0.00004 2.07881 R8 2.07239 0.00001 0.00000 0.00006 0.00006 2.07245 R9 2.07373 -0.00002 0.00000 -0.00011 -0.00011 2.07362 R10 2.07344 0.00001 0.00000 0.00008 0.00008 2.07352 R11 2.08256 0.00002 0.00000 -0.00045 -0.00045 2.08211 R12 2.07787 0.00006 0.00000 0.00014 0.00014 2.07801 R13 2.89129 0.00005 0.00000 0.00014 0.00014 2.89143 R14 2.72382 -0.00008 0.00000 -0.00063 -0.00063 2.72318 R15 2.07483 0.00000 0.00000 -0.00000 -0.00000 2.07483 R16 2.36702 0.00031 0.00000 0.00385 0.00385 2.37086 R17 2.05510 -0.00001 0.00000 0.00017 0.00017 2.05527 R18 2.85248 -0.00083 0.00000 -0.00191 -0.00212 2.85035 R19 4.49172 0.00013 0.00000 0.01026 0.01045 4.50217 R20 2.07909 0.00011 0.00000 0.00054 0.00054 2.07963 R21 2.06394 -0.00000 0.00000 -0.00047 -0.00047 2.06347 R22 2.06512 -0.00005 0.00000 0.00004 0.00028 2.06541 R23 5.95184 0.00003 0.00000 0.09012 0.09000 6.04184 R24 2.76872 0.00019 0.00000 0.00002 0.00002 2.76874 R25 2.61706 -0.00008 0.00000 0.00042 0.00042 2.61748 R26 2.93335 -0.00009 0.00000 -0.00058 -0.00058 2.93278 R27 2.93165 0.00013 0.00000 0.00010 0.00010 2.93175 R28 2.93426 0.00011 0.00000 0.00009 0.00009 2.93434 R29 2.07788 0.00001 0.00000 -0.00031 -0.00031 2.07757 R30 2.07381 0.00006 0.00000 -0.00017 -0.00017 2.07364 R31 2.07375 -0.00005 0.00000 -0.00007 -0.00007 2.07367 R32 2.07367 -0.00000 0.00000 -0.00007 -0.00007 2.07360 R33 2.07798 -0.00001 0.00000 -0.00001 -0.00001 2.07796 R34 2.07377 0.00010 0.00000 0.00058 0.00058 2.07435 R35 2.07384 0.00004 0.00000 0.00005 0.00005 2.07389 R36 2.07422 0.00005 0.00000 0.00047 0.00047 2.07469 R37 2.07800 -0.00001 0.00000 0.00014 0.00014 2.07814 A1 1.98457 -0.00012 0.00000 -0.00156 -0.00157 1.98300 A2 1.92804 0.00006 0.00000 -0.00090 -0.00091 1.92713 A3 1.90361 0.00006 0.00000 0.00155 0.00155 1.90516 A4 1.88470 0.00000 0.00000 -0.00034 -0.00034 1.88436 A5 1.90405 0.00004 0.00000 0.00086 0.00086 1.90491 A6 1.85426 -0.00004 0.00000 0.00053 0.00053 1.85479 A7 1.97691 0.00008 0.00000 0.00151 0.00151 1.97842 A8 1.90648 -0.00002 0.00000 -0.00147 -0.00147 1.90501 A9 1.90976 -0.00001 0.00000 0.00077 0.00077 1.91053 A10 1.90798 -0.00005 0.00000 -0.00117 -0.00117 1.90681 A11 1.90895 -0.00001 0.00000 0.00056 0.00055 1.90951 A12 1.84941 0.00001 0.00000 -0.00033 -0.00033 1.84909 A13 1.94802 -0.00001 0.00000 -0.00046 -0.00046 1.94755 A14 1.93954 0.00001 0.00000 0.00058 0.00058 1.94013 A15 1.93825 0.00000 0.00000 -0.00010 -0.00010 1.93815 A16 1.87933 0.00000 0.00000 0.00021 0.00021 1.87954 A17 1.88029 -0.00001 0.00000 -0.00037 -0.00037 1.87992 A18 1.87529 -0.00000 0.00000 0.00015 0.00015 1.87544 A19 1.92043 -0.00009 0.00000 0.00009 0.00009 1.92052 A20 1.89687 0.00008 0.00000 -0.00013 -0.00013 1.89674 A21 1.95762 -0.00007 0.00000 -0.00279 -0.00279 1.95483 A22 1.85636 -0.00001 0.00000 0.00096 0.00095 1.85731 A23 1.91105 0.00015 0.00000 0.00212 0.00212 1.91317 A24 1.91875 -0.00006 0.00000 -0.00007 -0.00007 1.91868 A25 2.06769 0.00021 0.00000 0.00344 0.00345 2.07114 A26 1.93721 -0.00025 0.00000 -0.00208 -0.00209 1.93512 A27 1.85677 0.00032 0.00000 0.00085 0.00086 1.85762 A28 1.93278 0.00011 0.00000 -0.00073 -0.00073 1.93205 A29 1.87528 -0.00055 0.00000 -0.00626 -0.00626 1.86902 A30 1.76623 0.00015 0.00000 0.00492 0.00492 1.77115 A31 2.00049 0.00006 0.00000 -0.00039 -0.00045 2.00004 A32 2.10943 -0.00017 0.00000 0.00241 0.00219 2.11162 A33 1.91909 0.00018 0.00000 0.00088 0.00120 1.92029 A34 1.98586 0.00001 0.00000 -0.00227 -0.00197 1.98388 A35 1.60104 -0.00007 0.00000 0.00066 0.00060 1.60164 A36 1.75194 0.00005 0.00000 -0.00162 -0.00186 1.75007 A37 1.89396 -0.00013 0.00000 -0.00373 -0.00340 1.89056 A38 1.94625 0.00008 0.00000 0.00147 0.00129 1.94754 A39 1.95313 0.00014 0.00000 0.00277 0.00245 1.95558 A40 1.89033 0.00000 0.00000 -0.00163 -0.00166 1.88867 A41 1.88179 -0.00001 0.00000 -0.00071 -0.00073 1.88106 A42 1.89632 -0.00008 0.00000 0.00159 0.00182 1.89813 A43 1.29219 -0.00016 0.00000 -0.03904 -0.03921 1.25298 A44 2.08775 -0.00031 0.00000 0.00886 0.00886 2.09661 A45 1.95799 0.00013 0.00000 0.00466 0.00467 1.96265 A46 1.89127 0.00001 0.00000 -0.00104 -0.00104 1.89023 A47 1.94216 -0.00021 0.00000 -0.00546 -0.00546 1.93670 A48 1.88684 -0.00012 0.00000 -0.00151 -0.00151 1.88533 A49 1.89438 0.00003 0.00000 0.00073 0.00074 1.89512 A50 1.88926 0.00015 0.00000 0.00267 0.00267 1.89193 A51 1.97054 0.00001 0.00000 -0.00163 -0.00163 1.96891 A52 1.92573 -0.00002 0.00000 0.00041 0.00041 1.92614 A53 1.91778 -0.00011 0.00000 0.00004 0.00004 1.91782 A54 1.88180 0.00001 0.00000 0.00064 0.00064 1.88244 A55 1.88674 0.00008 0.00000 0.00078 0.00078 1.88752 A56 1.87843 0.00004 0.00000 -0.00017 -0.00017 1.87826 A57 1.91623 0.00004 0.00000 0.00157 0.00157 1.91780 A58 1.97142 -0.00001 0.00000 0.00035 0.00035 1.97177 A59 1.91607 0.00004 0.00000 -0.00163 -0.00163 1.91444 A60 1.88925 -0.00002 0.00000 -0.00052 -0.00052 1.88873 A61 1.87897 -0.00004 0.00000 -0.00056 -0.00056 1.87841 A62 1.88938 -0.00001 0.00000 0.00075 0.00075 1.89013 A63 1.91354 0.00013 0.00000 0.00002 0.00002 1.91356 A64 1.92523 -0.00004 0.00000 -0.00209 -0.00209 1.92314 A65 1.97394 0.00001 0.00000 0.00232 0.00232 1.97626 A66 1.87863 -0.00006 0.00000 -0.00069 -0.00069 1.87794 A67 1.88820 -0.00005 0.00000 -0.00034 -0.00035 1.88785 A68 1.88145 0.00001 0.00000 0.00068 0.00069 1.88213 A69 0.75871 -0.00014 0.00000 -0.01283 -0.01296 0.74574 A70 2.89324 0.00068 0.00000 0.01423 0.01423 2.90747 A71 2.93147 0.00055 0.00000 0.00096 0.00095 2.93242 D1 3.13748 0.00004 0.00000 -0.01813 -0.01813 3.11936 D2 -1.01461 0.00001 0.00000 -0.01967 -0.01967 -1.03428 D3 1.00275 -0.00000 0.00000 -0.02045 -0.02045 0.98230 D4 -1.02353 -0.00000 0.00000 -0.02035 -0.02035 -1.04387 D5 1.10757 -0.00003 0.00000 -0.02189 -0.02189 1.08568 D6 3.12492 -0.00004 0.00000 -0.02267 -0.02267 3.10225 D7 1.00832 0.00001 0.00000 -0.01931 -0.01931 0.98901 D8 3.13941 -0.00002 0.00000 -0.02085 -0.02085 3.11856 D9 -1.12642 -0.00002 0.00000 -0.02163 -0.02163 -1.14805 D10 -1.06630 -0.00010 0.00000 -0.04288 -0.04288 -1.10918 D11 0.95988 -0.00011 0.00000 -0.04176 -0.04176 0.91812 D12 3.08503 -0.00018 0.00000 -0.04374 -0.04374 3.04129 D13 3.07077 -0.00010 0.00000 -0.04042 -0.04042 3.03035 D14 -1.18624 -0.00011 0.00000 -0.03930 -0.03930 -1.22553 D15 0.93892 -0.00018 0.00000 -0.04129 -0.04129 0.89763 D16 1.06262 -0.00007 0.00000 -0.04132 -0.04132 1.02130 D17 3.08880 -0.00008 0.00000 -0.04019 -0.04019 3.04860 D18 -1.06924 -0.00015 0.00000 -0.04218 -0.04218 -1.11142 D19 3.12411 0.00001 0.00000 -0.00250 -0.00250 3.12161 D20 -1.06091 0.00001 0.00000 -0.00215 -0.00215 -1.06306 D21 1.02560 0.00002 0.00000 -0.00164 -0.00164 1.02396 D22 0.99385 0.00002 0.00000 -0.00079 -0.00079 0.99306 D23 3.09202 0.00002 0.00000 -0.00044 -0.00044 3.09157 D24 -1.10466 0.00003 0.00000 0.00006 0.00006 -1.10459 D25 -1.02389 0.00004 0.00000 -0.00006 -0.00006 -1.02395 D26 1.07427 0.00005 0.00000 0.00029 0.00029 1.07456 D27 -3.12240 0.00006 0.00000 0.00080 0.00080 -3.12160 D28 3.10671 0.00008 0.00000 -0.00495 -0.00495 3.10176 D29 0.84196 -0.00002 0.00000 -0.00500 -0.00501 0.83695 D30 -1.06476 -0.00024 0.00000 -0.01022 -0.01021 -1.07498 D31 0.96952 0.00014 0.00000 -0.00467 -0.00467 0.96485 D32 -1.29523 0.00004 0.00000 -0.00473 -0.00473 -1.29996 D33 3.08124 -0.00018 0.00000 -0.00994 -0.00994 3.07130 D34 -1.06389 0.00009 0.00000 -0.00702 -0.00703 -1.07091 D35 2.95455 -0.00001 0.00000 -0.00708 -0.00708 2.94746 D36 1.04783 -0.00023 0.00000 -0.01229 -0.01229 1.03554 D37 -2.98362 0.00010 0.00000 0.01908 0.01910 -2.96453 D38 0.81703 0.00024 0.00000 0.02037 0.02026 0.83728 D39 -1.20965 0.00014 0.00000 0.02016 0.02025 -1.18940 D40 -0.71684 0.00003 0.00000 0.01851 0.01853 -0.69832 D41 3.08381 0.00017 0.00000 0.01981 0.01969 3.10349 D42 1.05713 0.00008 0.00000 0.01959 0.01968 1.07681 D43 1.19732 -0.00003 0.00000 0.02069 0.02071 1.21803 D44 -1.28522 0.00011 0.00000 0.02198 0.02187 -1.26335 D45 2.97129 0.00001 0.00000 0.02177 0.02186 2.99315 D46 -1.60110 -0.00026 0.00000 0.04230 0.04233 -1.55877 D47 0.69511 -0.00029 0.00000 0.04320 0.04319 0.73830 D48 2.71635 -0.00021 0.00000 0.04147 0.04145 2.75780 D49 1.08177 0.00000 0.00000 0.06341 0.06345 1.14522 D50 -3.12073 -0.00004 0.00000 0.05991 0.06001 -3.06072 D51 -0.99252 0.00001 0.00000 0.06501 0.06507 -0.92746 D52 -1.40583 0.00012 0.00000 0.06407 0.06409 -1.34174 D53 0.67485 0.00008 0.00000 0.06056 0.06065 0.73550 D54 2.80306 0.00013 0.00000 0.06567 0.06571 2.86877 D55 -3.09118 0.00017 0.00000 0.06462 0.06475 -3.02643 D56 -1.01050 0.00013 0.00000 0.06112 0.06131 -0.94919 D57 1.11771 0.00018 0.00000 0.06622 0.06636 1.18407 D58 1.80699 -0.00015 0.00000 -0.01137 -0.01095 1.79604 D59 -2.43371 -0.00007 0.00000 -0.01133 -0.01093 -2.44463 D60 -0.43422 -0.00007 0.00000 -0.01370 -0.01303 -0.44725 D61 -0.76730 -0.00014 0.00000 -0.02975 -0.02914 -0.79644 D62 -2.84879 -0.00006 0.00000 -0.02635 -0.02594 -2.87473 D63 1.38929 -0.00001 0.00000 -0.02489 -0.02455 1.36474 D64 0.63667 -0.00006 0.00000 0.02981 0.02985 0.66652 D65 1.00519 -0.00002 0.00000 -0.05932 -0.05933 0.94586 D66 3.08693 -0.00008 0.00000 -0.05903 -0.05903 3.02790 D67 -1.12104 -0.00001 0.00000 -0.05965 -0.05964 -1.18068 D68 3.09765 0.00007 0.00000 0.00202 0.00202 3.09968 D69 -1.07854 0.00007 0.00000 0.00202 0.00202 -1.07651 D70 0.98998 0.00004 0.00000 0.00209 0.00209 0.99207 D71 1.01331 0.00005 0.00000 0.00147 0.00147 1.01478 D72 3.12031 0.00006 0.00000 0.00147 0.00147 3.12178 D73 -1.09437 0.00003 0.00000 0.00154 0.00154 -1.09283 D74 -1.03224 -0.00008 0.00000 -0.00127 -0.00127 -1.03351 D75 1.07475 -0.00008 0.00000 -0.00127 -0.00127 1.07348 D76 -3.13992 -0.00011 0.00000 -0.00120 -0.00120 -3.14112 D77 1.02556 -0.00009 0.00000 0.01145 0.01145 1.03701 D78 3.13595 -0.00010 0.00000 0.01213 0.01213 -3.13511 D79 -1.03681 -0.00009 0.00000 0.01217 0.01217 -1.02464 D80 -3.13163 0.00001 0.00000 0.01557 0.01557 -3.11606 D81 -1.02125 -0.00001 0.00000 0.01626 0.01626 -1.00499 D82 1.08919 0.00000 0.00000 0.01629 0.01629 1.10548 D83 -1.08277 0.00007 0.00000 0.01707 0.01707 -1.06571 D84 1.02761 0.00005 0.00000 0.01775 0.01775 1.04536 D85 3.13804 0.00006 0.00000 0.01779 0.01779 -3.12736 D86 -0.97587 0.00005 0.00000 -0.00366 -0.00366 -0.97952 D87 1.08998 0.00003 0.00000 -0.00576 -0.00576 1.08422 D88 -3.08469 0.00002 0.00000 -0.00479 -0.00479 -3.08948 D89 -3.13863 -0.00000 0.00000 -0.00642 -0.00642 3.13813 D90 -1.07278 -0.00002 0.00000 -0.00852 -0.00852 -1.08131 D91 1.03573 -0.00003 0.00000 -0.00756 -0.00755 1.02818 D92 1.10055 0.00003 0.00000 -0.00649 -0.00649 1.09406 D93 -3.11679 0.00001 0.00000 -0.00859 -0.00859 -3.12538 D94 -1.00827 0.00001 0.00000 -0.00762 -0.00763 -1.01590 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.193725 0.001800 NO RMS Displacement 0.046275 0.001200 NO Predicted change in Energy=-7.333584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221292 -0.114672 -0.239278 2 6 0 0.635900 -0.089140 1.236648 3 6 0 2.151443 -0.184219 1.443711 4 1 0 2.416759 -0.143130 2.507033 5 1 0 2.548708 -1.122745 1.036961 6 1 0 2.670721 0.639556 0.938021 7 1 0 0.263926 0.836479 1.699947 8 1 0 0.141563 -0.914157 1.770606 9 6 0 -1.297340 -0.050973 -0.452577 10 1 0 -1.777015 -0.943914 -0.020679 11 1 0 -1.694537 0.812982 0.099704 12 6 0 -1.663898 0.063396 -1.933689 13 6 0 -3.057067 0.083251 -2.301525 14 1 0 -3.244762 -0.008567 -3.368869 15 6 0 -4.035335 0.984266 -1.590005 16 1 0 -3.764847 2.028636 -1.807289 17 1 0 -5.058198 0.817962 -1.934144 18 1 0 -4.003112 0.849868 -0.505812 19 1 0 -1.115400 -0.676977 -2.530762 20 1 0 0.674499 0.726685 -0.778864 21 1 0 0.613936 -1.030090 -0.709215 22 1 0 -1.159404 1.136961 -2.342321 23 8 0 -0.187430 2.145903 -2.771252 24 6 0 -0.531478 3.487604 -2.769620 25 6 0 -1.060798 3.962069 -1.390025 26 1 0 -1.296043 5.035823 -1.370095 27 1 0 -1.972050 3.412936 -1.121330 28 1 0 -0.311394 3.761915 -0.613824 29 6 0 0.735845 4.315947 -3.108187 30 1 0 1.121521 4.022426 -4.092655 31 1 0 0.549513 5.399577 -3.121129 32 1 0 1.520676 4.110048 -2.368875 33 6 0 -1.612856 3.785169 -3.843505 34 1 0 -1.254365 3.459112 -4.828177 35 1 0 -2.530770 3.224974 -3.622243 36 1 0 -1.876324 4.850764 -3.910152 37 35 0 -4.045078 -2.041318 -1.870144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533268 0.000000 3 C 2.561791 1.532574 0.000000 4 H 3.516122 2.188207 1.096693 0.000000 5 H 2.839343 2.183358 1.097313 1.771488 0.000000 6 H 2.820389 2.181897 1.097259 1.771692 1.769289 7 H 2.160347 1.099901 2.161065 2.499142 3.081938 8 H 2.164525 1.100060 2.163165 2.512632 2.525093 9 C 1.534860 2.567558 3.937990 4.749980 4.261397 10 H 2.174548 2.851959 4.260793 4.961685 4.456733 11 H 2.155423 2.745433 4.194321 4.859232 4.757166 12 C 2.540999 3.919614 5.101467 6.034437 5.289400 13 C 3.878102 5.117265 6.420818 7.289461 6.635107 14 H 4.671094 6.023024 7.232621 8.160708 7.363222 15 C 4.599021 5.564405 6.988920 7.725687 7.395273 16 H 4.789752 5.754747 7.104098 7.844883 7.608019 17 H 5.622756 6.580236 8.024536 8.747727 8.393976 18 H 4.341309 5.043643 6.538235 7.160867 7.014107 19 H 2.711795 4.195949 5.168318 6.175801 5.133522 20 H 1.097466 2.174707 2.819743 3.819577 3.198480 21 H 1.101363 2.161539 2.777502 3.792245 2.607885 22 H 2.809928 4.187536 5.200121 6.159854 5.502356 23 O 3.418792 4.662248 5.354037 6.315201 5.716030 24 C 4.466058 5.496003 6.199395 7.051056 6.725543 25 C 4.425809 5.117664 5.961564 6.643275 6.691347 26 H 5.487135 6.065704 6.859410 7.459126 7.648791 27 H 4.246502 4.962460 6.043356 6.713588 6.757802 28 H 3.930898 4.376327 5.086353 5.694904 5.896200 29 C 5.303375 6.188084 6.555546 7.364749 7.074468 30 H 5.724902 6.748502 7.029079 7.911092 7.404229 31 H 6.230548 7.008830 7.388012 8.116921 7.989191 32 H 4.906306 5.604981 5.777059 6.531996 6.327614 33 C 5.618123 6.773118 7.607933 8.485202 8.076211 34 H 6.000624 7.276353 8.013113 8.958717 8.358029 35 H 5.492862 6.679819 7.694778 8.566808 8.149353 36 H 6.521568 7.563298 8.380799 9.195096 8.929594 37 Br 4.957176 5.947664 7.268240 8.032317 7.264506 6 7 8 9 10 6 H 0.000000 7 H 2.532187 0.000000 8 H 3.082833 1.756329 0.000000 9 C 4.260997 2.803298 2.785332 0.000000 10 H 4.817555 3.208706 2.624982 1.101803 0.000000 11 H 4.448408 2.529211 3.024266 1.099636 1.762946 12 C 5.231405 4.185388 4.235222 1.530077 2.164966 13 C 6.603915 5.254344 5.273359 2.556025 2.809957 14 H 7.345904 6.222370 6.221053 3.506994 3.773530 15 C 7.175021 5.415650 5.687195 3.140394 3.358670 16 H 7.133218 5.472929 6.059819 3.499801 3.997437 17 H 8.247263 6.444530 6.615355 4.134506 4.187089 18 H 6.831466 4.803453 5.046999 2.852289 2.899744 19 H 5.300984 4.700212 4.487536 2.178035 2.609504 20 H 2.634424 2.514981 3.078341 2.144612 3.061972 21 H 3.119530 3.067678 2.527071 2.162755 2.489609 22 H 5.067338 4.296055 4.776586 2.236368 3.178287 23 O 4.919026 4.680805 5.486408 3.381481 4.431636 24 C 5.666750 5.257201 6.359413 4.298459 5.361566 25 C 5.512089 4.590439 5.934040 4.127864 5.143612 26 H 6.355295 5.430760 6.879897 5.168881 6.148944 27 H 5.786872 4.426887 5.617329 3.591814 4.497957 28 H 4.588066 3.773951 5.268427 3.941598 4.964342 29 C 5.799258 5.953785 7.177031 5.500553 6.596462 30 H 6.257118 6.666331 7.727095 5.974414 7.046065 31 H 6.605605 6.644260 7.997420 6.343541 7.434070 32 H 4.929755 5.371312 6.654314 5.378430 6.475441 33 C 7.148909 6.553392 7.528605 5.129710 6.083188 34 H 7.523646 7.197210 8.038535 5.609672 6.540019 35 H 7.384843 6.468458 7.304560 4.722283 5.560489 36 H 7.868587 7.222767 8.341294 6.026364 6.979696 37 Br 7.757243 6.292438 5.661582 3.677096 3.125527 11 12 13 14 15 11 H 0.000000 12 C 2.167373 0.000000 13 C 2.855678 1.441047 0.000000 14 H 3.887048 2.136364 1.087604 0.000000 15 C 2.892021 2.567066 1.508342 2.185196 0.000000 16 H 3.066043 2.879606 2.128319 2.619011 1.100494 17 H 3.930748 3.477160 2.163167 2.455634 1.091942 18 H 2.386949 2.851191 2.169628 3.083683 1.092966 19 H 3.078106 1.097953 2.097753 2.383983 3.488663 20 H 2.528174 2.691036 4.081310 4.754927 4.786108 21 H 3.062730 2.807771 4.153461 4.796542 5.142872 22 H 2.520876 1.254606 2.170966 2.591284 2.976621 23 O 3.505772 2.686690 3.565107 3.787633 4.189405 24 C 4.091372 3.702209 4.264660 4.465895 4.464885 25 C 3.540856 3.982329 4.456585 4.944843 4.213689 26 H 4.489042 5.017767 5.338234 5.765282 4.895631 27 H 2.885775 3.460390 3.695528 4.286947 3.221062 28 H 3.334428 4.153354 4.890769 5.514659 4.747210 29 C 5.335549 5.022191 5.740435 5.883418 6.014078 30 H 5.983861 5.300341 6.015467 5.986418 6.487437 31 H 6.037083 5.897798 6.476302 6.611045 6.546766 32 H 5.225144 5.167814 6.097160 6.377491 6.422337 33 C 4.938569 4.183491 4.262352 4.157022 4.334943 34 H 5.610684 4.480700 4.585863 4.256297 4.934007 35 H 4.513301 3.687581 3.448435 3.321110 3.378532 36 H 5.693476 5.183668 5.168269 5.077274 4.999422 37 Br 4.189555 3.178659 2.382446 2.649294 3.038541 16 17 18 19 20 16 H 0.000000 17 H 1.776114 0.000000 18 H 1.772034 1.776050 0.000000 19 H 3.855299 4.258691 3.843248 0.000000 20 H 4.739254 5.848660 4.687193 2.871089 0.000000 21 H 5.453009 6.090061 4.989263 2.536400 1.759198 22 H 2.805294 3.933060 3.397331 1.824231 2.444570 23 O 3.706870 5.117475 4.622915 2.981210 2.593590 24 C 3.675505 5.321297 4.912709 4.212096 3.611116 25 C 3.350246 5.114751 4.373195 4.777553 3.721892 26 H 3.915266 5.679993 5.059390 5.832313 4.775067 27 H 2.366632 4.113255 3.327671 4.409959 3.786483 28 H 4.044126 5.739534 4.703240 4.901514 3.195597 29 C 5.213478 6.869149 6.422131 5.356288 4.279288 30 H 5.751059 7.288120 7.013731 5.433941 4.694992 31 H 5.630552 7.338021 6.947382 6.328110 5.228551 32 H 5.708276 7.369424 6.679222 5.467241 3.832923 33 C 3.444219 4.931568 5.046732 4.677767 4.896768 34 H 4.180257 5.460792 5.748617 4.733357 5.252011 35 H 2.499645 3.877019 4.185816 4.291832 4.959839 36 H 3.994115 5.503855 5.667444 5.747838 5.772321 37 Br 4.080074 3.034137 3.197205 3.298614 5.579170 21 22 23 24 25 21 H 0.000000 22 H 3.241586 0.000000 23 O 3.870544 1.465154 0.000000 24 C 5.095763 2.470302 1.385111 0.000000 25 C 5.309415 2.982922 2.443158 1.551960 0.000000 26 H 6.393754 4.020574 3.397632 2.222659 1.099403 27 H 5.157290 2.707632 2.740891 2.190361 1.097325 28 H 4.881459 3.255334 2.698399 2.184294 1.097341 29 C 5.860891 3.779480 2.382237 1.551415 2.511024 30 H 6.101904 4.073352 2.642120 2.183773 3.474244 31 H 6.867466 4.657985 3.354384 2.224352 2.766993 32 H 5.477013 4.002847 2.633895 2.181599 2.764789 33 C 6.161907 3.077690 2.422552 1.552788 2.521037 34 H 6.372546 3.403070 2.663421 2.181980 3.480133 35 H 6.039907 2.806892 2.716583 2.189317 2.772531 36 H 7.143657 4.094435 3.386108 2.228817 2.793904 37 Br 4.906806 4.318741 5.764222 6.612368 6.721390 26 27 28 29 30 26 H 0.000000 27 H 1.775565 0.000000 28 H 1.778855 1.771194 0.000000 29 C 2.769071 3.477891 2.761432 0.000000 30 H 3.779407 4.332485 3.771389 1.097304 0.000000 31 H 2.569925 3.782091 3.116035 1.099609 1.779775 32 H 3.128662 3.773787 2.560836 1.097696 1.771558 33 C 2.789671 2.770887 3.482123 2.517700 2.755936 34 H 3.800801 3.775966 4.329164 2.766490 2.550128 35 H 3.142595 2.569449 3.776841 3.482133 3.767818 36 H 2.612061 3.139114 3.807936 2.784349 3.115529 37 Br 7.608756 5.882776 7.014003 8.050142 8.270568 31 32 33 34 35 31 H 0.000000 32 H 1.780990 0.000000 33 C 2.793560 3.478376 0.000000 34 H 3.151729 3.764670 1.097456 0.000000 35 H 3.803704 4.332264 1.097881 1.771527 0.000000 36 H 2.609298 3.803130 1.099704 1.779409 1.776059 37 Br 8.834146 8.310575 6.614969 6.840524 5.752982 36 37 36 H 0.000000 37 Br 7.507724 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533311 2.324411 -0.324048 2 6 0 -0.743669 3.565401 0.551512 3 6 0 -1.612516 4.638271 -0.113950 4 1 0 -1.760705 5.502883 0.544246 5 1 0 -1.152842 5.000688 -1.042094 6 1 0 -2.602429 4.240448 -0.370442 7 1 0 -1.206534 3.262078 1.502055 8 1 0 0.232873 3.997728 0.815312 9 6 0 0.361543 1.259075 0.324095 10 1 0 1.376764 1.659731 0.474998 11 1 0 -0.033372 1.028485 1.324129 12 6 0 0.432842 -0.017910 -0.515764 13 6 0 1.275552 -1.096142 -0.064242 14 1 0 1.414151 -1.895911 -0.788150 15 6 0 1.224612 -1.575279 1.365068 16 1 0 0.233480 -2.017822 1.546453 17 1 0 1.980246 -2.339087 1.559885 18 1 0 1.360152 -0.757205 2.077077 19 1 0 0.634596 0.217341 -1.569070 20 1 0 -1.496958 1.856995 -0.563502 21 1 0 -0.091671 2.630915 -1.285302 22 1 0 -0.737104 -0.466426 -0.579767 23 8 0 -2.151644 -0.626214 -0.926501 24 6 0 -2.977003 -1.409057 -0.136265 25 6 0 -2.947233 -0.983001 1.355770 26 1 0 -3.632078 -1.573230 1.981313 27 1 0 -1.935445 -1.096457 1.765081 28 1 0 -3.225992 0.074363 1.447594 29 6 0 -4.432664 -1.255303 -0.650367 30 1 0 -4.493887 -1.574198 -1.698524 31 1 0 -5.157476 -1.843547 -0.069200 32 1 0 -4.730978 -0.199847 -0.606112 33 6 0 -2.579360 -2.907066 -0.231136 34 1 0 -2.598248 -3.227958 -1.280459 35 1 0 -1.557046 -3.052050 0.141955 36 1 0 -3.244241 -3.569493 0.341991 37 35 0 3.566433 -0.460260 -0.217757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5051261 0.2623417 0.1870436 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.5179653959 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001818 -0.000068 -0.001112 Ang= -0.24 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= 21370683. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2213 496. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 439. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2657 2506. Error on total polarization charges = 0.01024 SCF Done: E(RB3LYP) = -3080.64342118 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0068 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 -0.000098282 -0.000115455 0.000057096 2 6 0.000021249 0.000090017 -0.000007708 3 6 0.000016670 0.000011259 -0.000034344 4 1 0.000004042 -0.000076119 -0.000022424 5 1 0.000004331 -0.000015905 -0.000051674 6 1 0.000001046 -0.000004847 0.000021557 7 1 -0.000057881 -0.000016943 -0.000036014 8 1 0.000044377 -0.000045094 -0.000021380 9 6 0.000218761 0.000278201 -0.000040965 10 1 -0.000019730 -0.000009814 -0.000174883 11 1 0.000052654 -0.000064680 0.000048014 12 6 -0.000158699 -0.000085936 -0.000026706 13 6 -0.000615930 0.000303685 0.000573854 14 1 -0.000032738 0.000008913 -0.000007524 15 6 0.000633579 -0.000175510 -0.000243648 16 1 0.000014301 0.000071388 -0.000015692 17 1 -0.000027303 0.000025300 0.000002667 18 1 -0.000127764 -0.000016039 -0.000020848 19 1 0.000025082 0.000121196 -0.000115743 20 1 0.000073211 0.000299117 0.000046021 21 1 -0.000061575 -0.000066650 0.000078923 22 1 -0.000137033 0.000123778 -0.000225598 23 8 0.000457148 -0.000541105 0.000669236 24 6 -0.000161248 -0.000179058 -0.000352273 25 6 0.000034535 -0.000344902 0.000058449 26 1 -0.000005055 0.000001248 0.000031560 27 1 -0.000015862 -0.000007299 0.000033120 28 1 -0.000017735 -0.000008125 0.000026940 29 6 0.000085016 0.000056707 -0.000017628 30 1 0.000034062 -0.000033774 -0.000000470 31 1 -0.000009456 0.000003620 -0.000063423 32 1 -0.000198445 0.000215652 -0.000115729 33 6 -0.000125619 0.000121823 0.000013269 34 1 -0.000086839 0.000004604 0.000054724 35 1 0.000063998 0.000131578 0.000027927 36 1 0.000030803 0.000028400 0.000028310 37 35 0.000142325 -0.000089231 -0.000176993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669236 RMS 0.000172421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001282497 RMS 0.000145349 Search for a saddle point. Step number 61 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 17 20 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 46 47 48 49 50 51 52 54 55 57 58 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 --- -0.03073 0.00061 0.00134 0.00192 0.00284 Eigenvalues --- 0.00366 0.00443 0.00581 0.00699 0.00817 Eigenvalues --- 0.01583 0.01951 0.02165 0.02808 0.03060 Eigenvalues --- 0.03353 0.03445 0.03684 0.03848 0.03991 Eigenvalues --- 0.04029 0.04129 0.04188 0.04489 0.04549 Eigenvalues --- 0.04584 0.04611 0.04655 0.04719 0.04725 Eigenvalues --- 0.04831 0.04863 0.04899 0.05356 0.06052 Eigenvalues --- 0.06415 0.06619 0.06778 0.06999 0.07185 Eigenvalues --- 0.07470 0.07592 0.07793 0.08637 0.09810 Eigenvalues --- 0.10031 0.11288 0.11495 0.11771 0.11977 Eigenvalues --- 0.12300 0.12443 0.12472 0.12498 0.12857 Eigenvalues --- 0.13344 0.13592 0.13652 0.14225 0.14449 Eigenvalues --- 0.14599 0.15658 0.16125 0.16342 0.17431 Eigenvalues --- 0.17681 0.17975 0.18699 0.20248 0.21980 Eigenvalues --- 0.22866 0.24309 0.24517 0.25719 0.27879 Eigenvalues --- 0.28467 0.29558 0.31388 0.31947 0.32300 Eigenvalues --- 0.32463 0.32630 0.32706 0.32746 0.32929 Eigenvalues --- 0.33032 0.33111 0.33151 0.33272 0.33331 Eigenvalues --- 0.33432 0.33464 0.33544 0.33628 0.33791 Eigenvalues --- 0.33860 0.33949 0.34058 0.34219 0.34301 Eigenvalues --- 0.34481 0.38625 0.44586 0.71769 1.60244 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A36 R14 1 -0.71151 0.40182 0.39905 -0.11728 -0.10337 D62 D61 D38 D44 D52 1 -0.10084 -0.09549 -0.08928 -0.08762 -0.08612 RFO step: Lambda0=6.638385085D-07 Lambda=-1.03735555D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04952372 RMS(Int)= 0.00110822 Iteration 2 RMS(Cart)= 0.00146366 RMS(Int)= 0.00000937 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89746 -0.00008 0.00000 -0.00018 -0.00018 2.89728 R2 2.90046 -0.00008 0.00000 -0.00032 -0.00032 2.90014 R3 2.07391 0.00023 0.00000 0.00011 0.00011 2.07402 R4 2.08127 -0.00001 0.00000 0.00020 0.00020 2.08148 R5 2.89615 0.00000 0.00000 0.00003 0.00003 2.89617 R6 2.07851 0.00000 0.00000 0.00006 0.00006 2.07858 R7 2.07881 0.00000 0.00000 0.00002 0.00002 2.07883 R8 2.07245 -0.00001 0.00000 -0.00002 -0.00002 2.07243 R9 2.07362 0.00002 0.00000 0.00008 0.00008 2.07370 R10 2.07352 -0.00001 0.00000 -0.00006 -0.00006 2.07346 R11 2.08211 -0.00005 0.00000 0.00034 0.00034 2.08245 R12 2.07801 -0.00004 0.00000 0.00005 0.00005 2.07806 R13 2.89143 -0.00001 0.00000 -0.00077 -0.00077 2.89066 R14 2.72318 -0.00002 0.00000 -0.00005 -0.00005 2.72314 R15 2.07483 -0.00001 0.00000 0.00003 0.00003 2.07486 R16 2.37086 -0.00045 0.00000 0.00448 0.00448 2.37535 R17 2.05527 0.00001 0.00000 0.00005 0.00005 2.05533 R18 2.85035 -0.00056 0.00000 0.00560 0.00558 2.85594 R19 4.50217 -0.00007 0.00000 -0.00719 -0.00717 4.49500 R20 2.07963 0.00007 0.00000 -0.00074 -0.00074 2.07890 R21 2.06347 0.00002 0.00000 0.00003 0.00003 2.06351 R22 2.06541 -0.00005 0.00000 -0.00044 -0.00042 2.06499 R23 6.04184 0.00007 0.00000 -0.03877 -0.03878 6.00306 R24 2.76874 -0.00043 0.00000 -0.00574 -0.00574 2.76300 R25 2.61748 0.00000 0.00000 0.00077 0.00077 2.61825 R26 2.93278 -0.00001 0.00000 -0.00026 -0.00026 2.93251 R27 2.93175 0.00010 0.00000 0.00015 0.00015 2.93190 R28 2.93434 0.00006 0.00000 0.00026 0.00026 2.93461 R29 2.07757 0.00000 0.00000 0.00003 0.00003 2.07760 R30 2.07364 0.00002 0.00000 0.00039 0.00039 2.07403 R31 2.07367 0.00000 0.00000 -0.00046 -0.00046 2.07321 R32 2.07360 0.00003 0.00000 -0.00015 -0.00015 2.07346 R33 2.07796 -0.00000 0.00000 -0.00008 -0.00008 2.07788 R34 2.07435 -0.00026 0.00000 -0.00042 -0.00042 2.07393 R35 2.07389 -0.00007 0.00000 0.00010 0.00010 2.07399 R36 2.07469 -0.00012 0.00000 -0.00076 -0.00076 2.07393 R37 2.07814 0.00001 0.00000 -0.00008 -0.00008 2.07806 A1 1.98300 0.00006 0.00000 0.00027 0.00027 1.98327 A2 1.92713 -0.00006 0.00000 0.00196 0.00195 1.92909 A3 1.90516 -0.00008 0.00000 -0.00147 -0.00147 1.90369 A4 1.88436 -0.00000 0.00000 0.00184 0.00184 1.88620 A5 1.90491 -0.00001 0.00000 -0.00113 -0.00113 1.90378 A6 1.85479 0.00010 0.00000 -0.00160 -0.00160 1.85319 A7 1.97842 -0.00007 0.00000 -0.00063 -0.00063 1.97778 A8 1.90501 0.00001 0.00000 0.00096 0.00096 1.90598 A9 1.91053 -0.00000 0.00000 -0.00054 -0.00054 1.90999 A10 1.90681 0.00007 0.00000 0.00083 0.00083 1.90765 A11 1.90951 -0.00001 0.00000 -0.00051 -0.00051 1.90900 A12 1.84909 -0.00000 0.00000 -0.00007 -0.00007 1.84901 A13 1.94755 0.00001 0.00000 0.00021 0.00021 1.94776 A14 1.94013 -0.00003 0.00000 -0.00037 -0.00037 1.93976 A15 1.93815 0.00002 0.00000 0.00018 0.00018 1.93833 A16 1.87954 -0.00000 0.00000 -0.00016 -0.00016 1.87938 A17 1.87992 0.00000 0.00000 0.00021 0.00021 1.88013 A18 1.87544 0.00000 0.00000 -0.00007 -0.00007 1.87537 A19 1.92052 0.00006 0.00000 -0.00170 -0.00170 1.91883 A20 1.89674 -0.00022 0.00000 0.00079 0.00078 1.89752 A21 1.95483 0.00031 0.00000 0.00255 0.00255 1.95737 A22 1.85731 0.00007 0.00000 -0.00119 -0.00119 1.85612 A23 1.91317 -0.00029 0.00000 -0.00127 -0.00127 1.91191 A24 1.91868 0.00007 0.00000 0.00065 0.00065 1.91933 A25 2.07114 -0.00006 0.00000 0.00090 0.00090 2.07204 A26 1.93512 0.00008 0.00000 -0.00004 -0.00003 1.93509 A27 1.85762 0.00004 0.00000 0.00359 0.00359 1.86121 A28 1.93205 0.00004 0.00000 0.00074 0.00073 1.93278 A29 1.86902 0.00001 0.00000 -0.00243 -0.00243 1.86659 A30 1.77115 -0.00013 0.00000 -0.00347 -0.00347 1.76768 A31 2.00004 0.00002 0.00000 -0.00140 -0.00140 1.99864 A32 2.11162 -0.00004 0.00000 0.00005 0.00003 2.11165 A33 1.92029 -0.00009 0.00000 0.00259 0.00262 1.92291 A34 1.98388 -0.00002 0.00000 -0.00058 -0.00056 1.98333 A35 1.60164 -0.00007 0.00000 0.00319 0.00318 1.60482 A36 1.75007 0.00022 0.00000 -0.00264 -0.00265 1.74742 A37 1.89056 0.00003 0.00000 0.00168 0.00170 1.89226 A38 1.94754 -0.00002 0.00000 -0.00164 -0.00166 1.94588 A39 1.95558 0.00002 0.00000 -0.00281 -0.00283 1.95275 A40 1.88867 -0.00001 0.00000 0.00121 0.00121 1.88988 A41 1.88106 0.00003 0.00000 0.00226 0.00225 1.88331 A42 1.89813 -0.00004 0.00000 -0.00041 -0.00040 1.89774 A43 1.25298 -0.00000 0.00000 0.01353 0.01353 1.26651 A44 2.09661 -0.00128 0.00000 -0.01248 -0.01248 2.08413 A45 1.96265 -0.00037 0.00000 -0.00321 -0.00320 1.95945 A46 1.89023 0.00018 0.00000 0.00185 0.00185 1.89208 A47 1.93670 0.00024 0.00000 0.00339 0.00339 1.94009 A48 1.88533 0.00024 0.00000 0.00026 0.00026 1.88559 A49 1.89512 0.00000 0.00000 -0.00048 -0.00048 1.89464 A50 1.89193 -0.00030 0.00000 -0.00188 -0.00188 1.89005 A51 1.96891 0.00002 0.00000 0.00133 0.00133 1.97024 A52 1.92614 0.00001 0.00000 0.00166 0.00166 1.92780 A53 1.91782 0.00002 0.00000 -0.00297 -0.00297 1.91485 A54 1.88244 -0.00002 0.00000 -0.00052 -0.00052 1.88192 A55 1.88752 -0.00002 0.00000 0.00086 0.00086 1.88837 A56 1.87826 -0.00003 0.00000 -0.00040 -0.00040 1.87786 A57 1.91780 -0.00001 0.00000 -0.00107 -0.00107 1.91673 A58 1.97177 -0.00002 0.00000 -0.00128 -0.00128 1.97049 A59 1.91444 0.00011 0.00000 0.00303 0.00303 1.91747 A60 1.88873 -0.00001 0.00000 0.00025 0.00025 1.88898 A61 1.87841 -0.00001 0.00000 0.00076 0.00076 1.87917 A62 1.89013 -0.00007 0.00000 -0.00163 -0.00163 1.88849 A63 1.91356 0.00009 0.00000 0.00323 0.00323 1.91679 A64 1.92314 0.00000 0.00000 -0.00033 -0.00033 1.92280 A65 1.97626 -0.00008 0.00000 -0.00209 -0.00209 1.97418 A66 1.87794 -0.00002 0.00000 0.00025 0.00025 1.87819 A67 1.88785 0.00000 0.00000 -0.00143 -0.00143 1.88643 A68 1.88213 0.00000 0.00000 0.00040 0.00040 1.88253 A69 0.74574 -0.00012 0.00000 0.00596 0.00596 0.75170 A70 2.90747 0.00016 0.00000 0.00580 0.00580 2.91326 A71 2.93242 -0.00018 0.00000 -0.00427 -0.00428 2.92814 D1 3.11936 -0.00003 0.00000 0.01463 0.01463 3.13399 D2 -1.03428 0.00002 0.00000 0.01597 0.01597 -1.01831 D3 0.98230 0.00002 0.00000 0.01612 0.01612 0.99842 D4 -1.04387 -0.00004 0.00000 0.01866 0.01866 -1.02521 D5 1.08568 0.00002 0.00000 0.02000 0.02000 1.10568 D6 3.10225 0.00002 0.00000 0.02015 0.02015 3.12241 D7 0.98901 -0.00000 0.00000 0.01698 0.01698 1.00599 D8 3.11856 0.00005 0.00000 0.01832 0.01832 3.13688 D9 -1.14805 0.00005 0.00000 0.01847 0.01847 -1.12958 D10 -1.10918 0.00002 0.00000 0.02010 0.02010 -1.08908 D11 0.91812 0.00000 0.00000 0.01817 0.01817 0.93629 D12 3.04129 0.00013 0.00000 0.02117 0.02118 3.06246 D13 3.03035 0.00006 0.00000 0.01607 0.01607 3.04642 D14 -1.22553 0.00004 0.00000 0.01414 0.01414 -1.21139 D15 0.89763 0.00018 0.00000 0.01714 0.01715 0.91478 D16 1.02130 -0.00005 0.00000 0.01756 0.01756 1.03886 D17 3.04860 -0.00006 0.00000 0.01563 0.01563 3.06423 D18 -1.11142 0.00007 0.00000 0.01863 0.01864 -1.09278 D19 3.12161 0.00006 0.00000 0.00183 0.00183 3.12344 D20 -1.06306 0.00004 0.00000 0.00152 0.00152 -1.06154 D21 1.02396 0.00004 0.00000 0.00131 0.00131 1.02527 D22 0.99306 0.00004 0.00000 0.00042 0.00042 0.99348 D23 3.09157 0.00002 0.00000 0.00011 0.00011 3.09169 D24 -1.10459 0.00002 0.00000 -0.00010 -0.00010 -1.10469 D25 -1.02395 0.00001 0.00000 0.00033 0.00033 -1.02362 D26 1.07456 -0.00001 0.00000 0.00002 0.00002 1.07458 D27 -3.12160 -0.00001 0.00000 -0.00019 -0.00019 -3.12180 D28 3.10176 0.00013 0.00000 0.04147 0.04146 -3.13997 D29 0.83695 0.00003 0.00000 0.03955 0.03956 0.87650 D30 -1.07498 0.00013 0.00000 0.04177 0.04177 -1.03321 D31 0.96485 0.00005 0.00000 0.04280 0.04280 1.00764 D32 -1.29996 -0.00005 0.00000 0.04089 0.04089 -1.25908 D33 3.07130 0.00005 0.00000 0.04310 0.04310 3.11440 D34 -1.07091 0.00010 0.00000 0.04461 0.04460 -1.02631 D35 2.94746 0.00001 0.00000 0.04269 0.04270 2.99016 D36 1.03554 0.00010 0.00000 0.04491 0.04491 1.08045 D37 -2.96453 -0.00005 0.00000 -0.01355 -0.01354 -2.97807 D38 0.83728 0.00001 0.00000 -0.01033 -0.01034 0.82694 D39 -1.18940 -0.00018 0.00000 -0.00898 -0.00898 -1.19838 D40 -0.69832 0.00006 0.00000 -0.01199 -0.01199 -0.71031 D41 3.10349 0.00012 0.00000 -0.00878 -0.00878 3.09471 D42 1.07681 -0.00007 0.00000 -0.00742 -0.00742 1.06939 D43 1.21803 -0.00007 0.00000 -0.01693 -0.01693 1.20110 D44 -1.26335 -0.00001 0.00000 -0.01372 -0.01373 -1.27707 D45 2.99315 -0.00020 0.00000 -0.01237 -0.01236 2.98079 D46 -1.55877 0.00000 0.00000 -0.06883 -0.06883 -1.62760 D47 0.73830 0.00003 0.00000 -0.06613 -0.06614 0.67216 D48 2.75780 -0.00005 0.00000 -0.06870 -0.06868 2.68911 D49 1.14522 -0.00003 0.00000 -0.01934 -0.01934 1.12589 D50 -3.06072 -0.00004 0.00000 -0.01777 -0.01776 -3.07848 D51 -0.92746 -0.00009 0.00000 -0.02152 -0.02151 -0.94897 D52 -1.34174 0.00002 0.00000 -0.01587 -0.01586 -1.35760 D53 0.73550 0.00001 0.00000 -0.01429 -0.01428 0.72122 D54 2.86877 -0.00004 0.00000 -0.01805 -0.01804 2.85073 D55 -3.02643 0.00001 0.00000 -0.01807 -0.01806 -3.04450 D56 -0.94919 -0.00000 0.00000 -0.01650 -0.01648 -0.96567 D57 1.18407 -0.00006 0.00000 -0.02026 -0.02024 1.16383 D58 1.79604 0.00001 0.00000 0.00334 0.00337 1.79941 D59 -2.44463 -0.00002 0.00000 0.00375 0.00379 -2.44084 D60 -0.44725 -0.00003 0.00000 0.00353 0.00359 -0.44367 D61 -0.79644 0.00009 0.00000 0.00757 0.00762 -0.78883 D62 -2.87473 0.00003 0.00000 0.00572 0.00576 -2.86897 D63 1.36474 0.00005 0.00000 0.00327 0.00330 1.36804 D64 0.66652 -0.00011 0.00000 -0.00721 -0.00720 0.65932 D65 0.94586 0.00017 0.00000 0.03816 0.03816 0.98402 D66 3.02790 0.00036 0.00000 0.03775 0.03775 3.06565 D67 -1.18068 0.00025 0.00000 0.03859 0.03860 -1.14208 D68 3.09968 0.00003 0.00000 -0.03307 -0.03307 3.06660 D69 -1.07651 0.00003 0.00000 -0.03165 -0.03165 -1.10816 D70 0.99207 0.00002 0.00000 -0.03297 -0.03297 0.95910 D71 1.01478 -0.00013 0.00000 -0.03359 -0.03359 0.98119 D72 3.12178 -0.00013 0.00000 -0.03217 -0.03217 3.08961 D73 -1.09283 -0.00013 0.00000 -0.03348 -0.03348 -1.12631 D74 -1.03351 0.00009 0.00000 -0.03125 -0.03125 -1.06476 D75 1.07348 0.00010 0.00000 -0.02983 -0.02983 1.04366 D76 -3.14112 0.00009 0.00000 -0.03114 -0.03114 3.11092 D77 1.03701 0.00010 0.00000 -0.02347 -0.02347 1.01354 D78 -3.13511 0.00007 0.00000 -0.02478 -0.02478 3.12330 D79 -1.02464 0.00005 0.00000 -0.02558 -0.02558 -1.05022 D80 -3.11606 -0.00009 0.00000 -0.02609 -0.02609 3.14103 D81 -1.00499 -0.00012 0.00000 -0.02741 -0.02741 -1.03239 D82 1.10548 -0.00014 0.00000 -0.02821 -0.02821 1.07727 D83 -1.06571 -0.00012 0.00000 -0.02753 -0.02753 -1.09324 D84 1.04536 -0.00014 0.00000 -0.02884 -0.02884 1.01652 D85 -3.12736 -0.00017 0.00000 -0.02964 -0.02964 3.12619 D86 -0.97952 -0.00013 0.00000 -0.03107 -0.03107 -1.01059 D87 1.08422 -0.00010 0.00000 -0.02899 -0.02899 1.05523 D88 -3.08948 -0.00015 0.00000 -0.03014 -0.03014 -3.11962 D89 3.13813 0.00017 0.00000 -0.02895 -0.02895 3.10918 D90 -1.08131 0.00020 0.00000 -0.02687 -0.02687 -1.10818 D91 1.02818 0.00015 0.00000 -0.02803 -0.02803 1.00015 D92 1.09406 0.00004 0.00000 -0.02798 -0.02798 1.06608 D93 -3.12538 0.00008 0.00000 -0.02590 -0.02590 3.13191 D94 -1.01590 0.00003 0.00000 -0.02705 -0.02705 -1.04295 Item Value Threshold Converged? Maximum Force 0.001282 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.198904 0.001800 NO RMS Displacement 0.049762 0.001200 NO Predicted change in Energy=-5.516155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224019 -0.106554 -0.229455 2 6 0 0.629802 -0.144705 1.248555 3 6 0 2.147147 -0.185846 1.460219 4 1 0 2.406016 -0.194016 2.525880 5 1 0 2.586270 -1.081920 1.003701 6 1 0 2.632478 0.686727 1.005270 7 1 0 0.215076 0.736093 1.760467 8 1 0 0.169999 -1.019412 1.731902 9 6 0 -1.294438 -0.075918 -0.449960 10 1 0 -1.751127 -0.994951 -0.048486 11 1 0 -1.718219 0.758221 0.127863 12 6 0 -1.659689 0.073574 -1.927842 13 6 0 -3.052193 0.120253 -2.295668 14 1 0 -3.238302 0.066040 -3.365888 15 6 0 -4.022847 1.011952 -1.556261 16 1 0 -3.730079 2.059003 -1.724193 17 1 0 -5.044099 0.879369 -1.919366 18 1 0 -4.006505 0.827110 -0.479388 19 1 0 -1.120134 -0.660748 -2.540370 20 1 0 0.657800 0.771340 -0.725128 21 1 0 0.644424 -0.986813 -0.740965 22 1 0 -1.140921 1.149332 -2.319786 23 8 0 -0.160373 2.150743 -2.736301 24 6 0 -0.526794 3.486334 -2.776296 25 6 0 -1.063154 3.990125 -1.410039 26 1 0 -1.286268 5.066666 -1.408947 27 1 0 -1.982775 3.456135 -1.138513 28 1 0 -0.321517 3.793168 -0.625944 29 6 0 0.725209 4.327168 -3.140458 30 1 0 1.129742 3.993830 -4.104378 31 1 0 0.512115 5.403606 -3.210578 32 1 0 1.505864 4.180851 -2.383079 33 6 0 -1.613601 3.737308 -3.856778 34 1 0 -1.242453 3.418337 -4.839140 35 1 0 -2.512066 3.147806 -3.633825 36 1 0 -1.912668 4.792902 -3.931155 37 35 0 -4.068937 -1.998703 -1.929280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533175 0.000000 3 C 2.561193 1.532590 0.000000 4 H 3.515769 2.188362 1.096683 0.000000 5 H 2.837647 2.183138 1.097354 1.771411 0.000000 6 H 2.820376 2.182013 1.097228 1.771792 1.769251 7 H 2.161000 1.099935 2.161717 2.500235 3.082276 8 H 2.164058 1.100071 2.162813 2.512261 2.524391 9 C 1.534690 2.567564 3.937687 4.750046 4.264395 10 H 2.173292 2.841488 4.257627 4.954866 4.464042 11 H 2.155876 2.753984 4.196128 4.864828 4.762545 12 C 2.542699 3.921595 5.102769 6.036323 5.287463 13 C 3.879980 5.117500 6.421333 7.289591 6.642538 14 H 4.674897 6.024925 7.235870 8.163264 7.371346 15 C 4.587738 5.554456 6.971564 7.710286 7.390408 16 H 4.749607 5.718576 7.051355 7.796850 7.563270 17 H 5.619689 6.578571 8.016876 8.741658 8.403183 18 H 4.339530 5.042375 6.531124 7.155051 7.022009 19 H 2.730240 4.205297 5.187039 6.190191 5.145411 20 H 1.097523 2.176085 2.812491 3.815393 3.184716 21 H 1.101472 2.160451 2.782973 3.795262 2.612216 22 H 2.794601 4.188442 5.184837 6.153521 5.469552 23 O 3.395207 4.666105 5.328704 6.306727 5.655243 24 C 4.467545 5.542705 6.211515 7.089388 6.696900 25 C 4.453468 5.199138 5.998596 6.710711 6.698513 26 H 5.516736 6.155650 6.899952 7.535954 7.656535 27 H 4.288249 5.048732 6.088817 6.783278 6.786692 28 H 3.957606 4.463810 5.126298 5.768108 5.905713 29 C 5.327572 6.266593 6.599654 7.441344 7.063698 30 H 5.713888 6.784637 7.033459 7.945266 7.346916 31 H 6.271519 7.119091 7.465363 8.235726 8.007765 32 H 4.966192 5.715477 5.852369 6.636837 6.350929 33 C 5.595498 6.794653 7.602949 8.505937 8.030450 34 H 5.985365 7.297988 8.010085 8.977970 8.309646 35 H 5.446719 6.674548 7.666211 8.561382 8.086423 36 H 6.501745 7.594308 8.386713 9.231126 8.894199 37 Br 4.989899 5.967753 7.308546 8.064140 7.330391 6 7 8 9 10 6 H 0.000000 7 H 2.533100 0.000000 8 H 3.082647 1.756316 0.000000 9 C 4.256759 2.797139 2.792003 0.000000 10 H 4.811906 3.183516 2.619371 1.101983 0.000000 11 H 4.438865 2.530517 3.049309 1.099663 1.762326 12 C 5.234673 4.190142 4.235103 1.529669 2.163812 13 C 6.597922 5.244667 5.282298 2.556330 2.826001 14 H 7.345634 6.217258 6.227534 3.507334 3.787155 15 C 7.138667 5.388578 5.702492 3.138722 3.385521 16 H 7.057992 5.427448 6.052424 3.480503 4.006355 17 H 8.217082 6.420328 6.642585 4.139043 4.225746 18 H 6.804411 4.779851 5.073719 2.858606 2.931264 19 H 5.335668 4.714992 4.477208 2.177664 2.592167 20 H 2.626936 2.524961 3.079243 2.145879 3.062770 21 H 3.130885 3.067557 2.518176 2.161851 2.493643 22 H 5.050599 4.319486 4.778926 2.240770 3.182625 23 O 4.893130 4.728967 5.488522 3.386957 4.432859 24 C 5.667366 5.356903 6.411795 4.323280 5.387193 25 C 5.513969 4.719609 6.040523 4.184250 5.213263 26 H 6.353651 5.572529 7.001856 5.231242 6.229779 27 H 5.793617 4.542386 5.736222 3.663783 4.588462 28 H 4.586603 3.915176 5.381631 3.993416 5.030241 29 C 5.837598 6.097141 7.254934 5.541202 6.634567 30 H 6.269262 6.770958 7.753442 5.982831 7.045396 31 H 6.672200 6.825335 8.111739 6.396079 7.487497 32 H 4.995905 5.540890 6.764639 5.449653 6.545780 33 C 7.139661 6.626070 7.552547 5.123374 6.075877 34 H 7.525551 7.271426 8.054020 5.610474 6.533470 35 H 7.351493 6.507845 7.304122 4.691695 5.531375 36 H 7.866850 7.306132 8.377990 6.017170 6.971403 37 Br 7.793079 6.280613 5.686109 3.685557 3.149150 11 12 13 14 15 11 H 0.000000 12 C 2.167508 0.000000 13 C 2.839013 1.441022 0.000000 14 H 3.872475 2.135428 1.087633 0.000000 15 C 2.865652 2.569658 1.511297 2.187467 0.000000 16 H 3.028155 2.875746 2.131868 2.628480 1.100104 17 H 3.907339 3.479024 2.164613 2.452515 1.091961 18 H 2.368491 2.858912 2.170076 3.082409 1.092744 19 H 3.080689 1.097970 2.098259 2.386699 3.491724 20 H 2.524526 2.702619 4.081000 4.759272 4.759951 21 H 3.063020 2.800362 4.160249 4.803569 5.142294 22 H 2.545040 1.256979 2.170839 2.582026 2.984517 23 O 3.545341 2.686296 3.560852 3.770413 4.196194 24 C 4.158874 3.694625 4.235462 4.404351 4.453475 25 C 3.638606 3.995415 4.440329 4.894390 4.201271 26 H 4.594678 5.033852 5.326515 5.713696 4.894004 27 H 2.992063 3.488430 3.689277 4.246209 3.210987 28 H 3.424895 4.161853 4.871845 5.468676 4.722340 29 C 5.421222 5.025062 5.716692 5.823870 6.003697 30 H 6.040854 5.280780 5.980352 5.920533 6.475622 31 H 6.139966 5.896727 6.438568 6.525286 6.526046 32 H 5.330473 5.205544 6.105078 6.356469 6.425900 33 C 4.976271 4.140757 4.194007 4.044606 4.304000 34 H 5.654529 4.453896 4.541119 4.170346 4.929359 35 H 4.526655 3.617710 3.353874 3.177498 3.340749 36 H 5.726438 5.133159 5.080057 4.941666 4.938478 37 Br 4.166334 3.177862 2.378652 2.648954 3.034025 16 17 18 19 20 16 H 0.000000 17 H 1.776591 0.000000 18 H 1.772995 1.775632 0.000000 19 H 3.856812 4.260880 3.846102 0.000000 20 H 4.680778 5.826622 4.671107 2.916682 0.000000 21 H 5.420332 6.101684 4.998987 2.541228 1.758276 22 H 2.808197 3.932939 3.420886 1.823589 2.433353 23 O 3.711546 5.112196 4.651708 2.977249 2.572349 24 C 3.661315 5.285512 4.945265 4.195950 3.603018 25 C 3.307629 5.077808 4.419738 4.786597 3.713672 26 H 3.888140 5.649361 5.122265 5.840461 4.764119 27 H 2.312589 4.076905 3.382558 4.433742 3.788356 28 H 3.978916 5.697889 4.732664 4.913266 3.178104 29 C 5.196150 6.831054 6.459166 5.352075 4.299102 30 H 5.746886 7.251927 7.039155 5.401218 4.693240 31 H 5.602849 7.280622 6.987248 6.315837 5.258951 32 H 5.687835 7.349614 6.727394 5.510144 3.884942 33 C 3.441527 4.867206 5.059843 4.617286 4.874778 34 H 4.211766 5.424385 5.775974 4.683827 5.248109 35 H 2.513114 3.807409 4.191593 4.199785 4.914891 36 H 3.955739 5.400823 5.659183 5.683721 5.749685 37 Br 4.076991 3.038805 3.176681 3.295298 5.609381 21 22 23 24 25 21 H 0.000000 22 H 3.200507 0.000000 23 O 3.804382 1.462116 0.000000 24 C 5.052065 2.459092 1.385520 0.000000 25 C 5.304092 2.983923 2.440760 1.551820 0.000000 26 H 6.388927 4.024458 3.395897 2.223487 1.099419 27 H 5.176872 2.724970 2.752839 2.191603 1.097531 28 H 4.877960 3.245057 2.679018 2.181811 1.097098 29 C 5.831166 3.775525 2.384204 1.551493 2.511213 30 H 6.029501 4.053622 2.633059 2.182995 3.473941 31 H 6.852295 4.650257 3.355338 2.223481 2.778730 32 H 5.490298 4.024871 2.649991 2.183729 2.753732 33 C 6.092970 3.046866 2.425804 1.552926 2.520603 34 H 6.305608 3.392026 2.683211 2.184518 3.481066 35 H 5.952070 2.756925 2.707423 2.188895 2.784613 36 H 7.079628 4.058043 3.388099 2.227435 2.778876 37 Br 4.965055 4.316931 5.757261 6.584059 6.720892 26 27 28 29 30 26 H 0.000000 27 H 1.775406 0.000000 28 H 1.779223 1.770903 0.000000 29 C 2.755182 3.478457 2.775531 0.000000 30 H 3.775372 4.332809 3.774377 1.097225 0.000000 31 H 2.567798 3.782932 3.157338 1.099565 1.779834 32 H 3.087006 3.774223 2.564594 1.097476 1.771811 33 C 2.804678 2.757592 3.480071 2.516165 2.766413 34 H 3.805934 3.774141 4.328931 2.753759 2.549191 35 H 3.183502 2.569396 3.776552 3.480554 3.768281 36 H 2.613209 3.096887 3.802059 2.792939 3.150362 37 Br 7.611401 5.893440 7.020513 8.029162 8.226042 31 32 33 34 35 31 H 0.000000 32 H 1.779725 0.000000 33 C 2.777192 3.478446 0.000000 34 H 3.109987 3.763896 1.097510 0.000000 35 H 3.796504 4.333048 1.097479 1.771409 0.000000 36 H 2.602262 3.802303 1.099660 1.778498 1.775957 37 Br 8.798973 8.334940 6.530371 6.767616 5.640556 36 37 36 H 0.000000 37 Br 7.401547 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570207 2.335842 -0.319411 2 6 0 -0.744568 3.600742 0.529267 3 6 0 -1.672176 4.638536 -0.112106 4 1 0 -1.791292 5.522534 0.525915 5 1 0 -1.279369 4.976219 -1.079504 6 1 0 -2.669998 4.218545 -0.290624 7 1 0 -1.139110 3.321908 1.517419 8 1 0 0.239680 4.055875 0.714377 9 6 0 0.365866 1.296006 0.311288 10 1 0 1.379202 1.716439 0.414989 11 1 0 0.015456 1.077900 1.330553 12 6 0 0.428704 0.005108 -0.506955 13 6 0 1.266675 -1.070364 -0.040362 14 1 0 1.387259 -1.887865 -0.747538 15 6 0 1.226537 -1.518265 1.402480 16 1 0 0.227831 -1.929749 1.611039 17 1 0 1.966021 -2.296980 1.600331 18 1 0 1.398396 -0.687864 2.091673 19 1 0 0.627208 0.221785 -1.564870 20 1 0 -1.540780 1.855842 -0.498701 21 1 0 -0.179684 2.617985 -1.309930 22 1 0 -0.744469 -0.442611 -0.563594 23 8 0 -2.155667 -0.608100 -0.908437 24 6 0 -2.951535 -1.439748 -0.137320 25 6 0 -2.946643 -1.035040 1.360790 26 1 0 -3.632949 -1.640892 1.969600 27 1 0 -1.939415 -1.141493 1.783560 28 1 0 -3.238632 0.017761 1.460661 29 6 0 -4.410223 -1.341597 -0.656671 30 1 0 -4.447329 -1.621887 -1.716842 31 1 0 -5.105482 -1.990492 -0.104770 32 1 0 -4.767048 -0.307132 -0.572940 33 6 0 -2.492126 -2.918791 -0.251147 34 1 0 -2.519697 -3.237351 -1.301046 35 1 0 -1.457463 -3.021730 0.100046 36 1 0 -3.116703 -3.610888 0.332082 37 35 0 3.559197 -0.463875 -0.226100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4999855 0.2638159 0.1872280 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.5837525963 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999990 0.001460 -0.000403 -0.004193 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= 20877132. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1225. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1624 1273. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2636. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2636 2635. Error on total polarization charges = 0.01007 SCF Done: E(RB3LYP) = -3080.64342797 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0068 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 0.000099085 -0.000306193 -0.000092853 2 6 -0.000020914 0.000046719 0.000014078 3 6 0.000019873 -0.000031942 -0.000013941 4 1 0.000000589 -0.000063507 -0.000016185 5 1 0.000009851 0.000015464 -0.000052050 6 1 -0.000002168 0.000010568 0.000024720 7 1 0.000035032 0.000025785 -0.000054601 8 1 -0.000017295 0.000024523 0.000019678 9 6 0.000216823 0.000093681 0.000046677 10 1 -0.000252761 0.000047745 -0.000111579 11 1 0.000130553 -0.000042950 0.000056487 12 6 -0.000244602 0.000105832 -0.000070636 13 6 -0.001241270 0.001149510 0.001152550 14 1 -0.000083367 -0.000164397 0.000032373 15 6 0.001497055 -0.001138439 -0.000993989 16 1 -0.000000865 0.000102918 0.000020695 17 1 -0.000030840 0.000034590 0.000020817 18 1 -0.000151663 0.000212567 0.000020955 19 1 0.000070266 0.000204759 -0.000151471 20 1 -0.000107491 0.000096529 0.000040083 21 1 -0.000008605 -0.000034791 0.000051354 22 1 -0.000064233 0.000041524 -0.000433671 23 8 0.000242850 -0.000046967 0.000451804 24 6 -0.000143662 0.000025900 -0.000302193 25 6 -0.000043991 -0.000240508 0.000084784 26 1 -0.000131614 -0.000042194 -0.000009155 27 1 0.000063514 0.000059457 0.000059876 28 1 0.000017384 0.000163116 0.000012983 29 6 0.000041133 -0.000034975 0.000137002 30 1 -0.000006752 -0.000032819 0.000005501 31 1 -0.000019979 0.000003066 -0.000007000 32 1 -0.000017778 -0.000037023 0.000121668 33 6 0.000086772 0.000159403 -0.000055250 34 1 -0.000064717 -0.000215376 0.000013879 35 1 -0.000084203 0.000142842 0.000078156 36 1 0.000069086 0.000026613 -0.000022739 37 35 0.000138905 -0.000361032 -0.000078808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001497055 RMS 0.000304811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001742892 RMS 0.000182596 Search for a saddle point. Step number 62 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 58 59 60 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 --- -0.03041 0.00066 0.00172 0.00195 0.00316 Eigenvalues --- 0.00349 0.00405 0.00476 0.00716 0.00792 Eigenvalues --- 0.01490 0.01899 0.01980 0.02806 0.03039 Eigenvalues --- 0.03346 0.03448 0.03692 0.03838 0.03988 Eigenvalues --- 0.04028 0.04130 0.04186 0.04482 0.04550 Eigenvalues --- 0.04583 0.04612 0.04659 0.04719 0.04725 Eigenvalues --- 0.04835 0.04862 0.04896 0.05362 0.06049 Eigenvalues --- 0.06400 0.06625 0.06751 0.06991 0.07186 Eigenvalues --- 0.07466 0.07590 0.07786 0.08659 0.09804 Eigenvalues --- 0.10041 0.11304 0.11480 0.11774 0.11977 Eigenvalues --- 0.12306 0.12436 0.12481 0.12502 0.12881 Eigenvalues --- 0.13344 0.13593 0.13655 0.14229 0.14449 Eigenvalues --- 0.14599 0.15619 0.16126 0.16357 0.17438 Eigenvalues --- 0.17711 0.18009 0.18710 0.20257 0.22020 Eigenvalues --- 0.22872 0.24310 0.24520 0.25731 0.27880 Eigenvalues --- 0.28467 0.29559 0.31390 0.31947 0.32302 Eigenvalues --- 0.32465 0.32631 0.32705 0.32746 0.32931 Eigenvalues --- 0.33037 0.33120 0.33168 0.33275 0.33331 Eigenvalues --- 0.33436 0.33469 0.33559 0.33633 0.33804 Eigenvalues --- 0.33875 0.33953 0.34060 0.34222 0.34303 Eigenvalues --- 0.34481 0.38634 0.44569 0.71240 1.60126 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A36 R14 1 -0.71400 0.40296 0.39657 -0.11500 -0.10323 D62 D61 D38 D44 D52 1 -0.09840 -0.09221 -0.08881 -0.08800 -0.08624 RFO step: Lambda0=2.391871014D-08 Lambda=-6.76192546D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02779035 RMS(Int)= 0.00028055 Iteration 2 RMS(Cart)= 0.00039376 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89728 -0.00002 0.00000 0.00008 0.00008 2.89736 R2 2.90014 0.00000 0.00000 -0.00019 -0.00019 2.89996 R3 2.07402 0.00002 0.00000 0.00026 0.00026 2.07427 R4 2.08148 -0.00001 0.00000 -0.00019 -0.00019 2.08129 R5 2.89617 0.00001 0.00000 0.00003 0.00003 2.89620 R6 2.07858 -0.00001 0.00000 -0.00004 -0.00004 2.07853 R7 2.07883 -0.00001 0.00000 -0.00002 -0.00002 2.07881 R8 2.07243 -0.00001 0.00000 -0.00002 -0.00002 2.07241 R9 2.07370 0.00000 0.00000 0.00001 0.00001 2.07371 R10 2.07346 0.00000 0.00000 -0.00001 -0.00001 2.07345 R11 2.08245 0.00002 0.00000 -0.00013 -0.00013 2.08232 R12 2.07806 -0.00005 0.00000 -0.00013 -0.00013 2.07793 R13 2.89066 0.00003 0.00000 0.00055 0.00055 2.89120 R14 2.72314 -0.00018 0.00000 0.00061 0.00061 2.72375 R15 2.07486 -0.00002 0.00000 -0.00001 -0.00001 2.07485 R16 2.37535 -0.00012 0.00000 -0.00564 -0.00564 2.36970 R17 2.05533 -0.00002 0.00000 -0.00005 -0.00005 2.05528 R18 2.85594 -0.00174 0.00000 -0.00377 -0.00378 2.85216 R19 4.49500 0.00018 0.00000 -0.00067 -0.00067 4.49433 R20 2.07890 0.00009 0.00000 0.00036 0.00036 2.07925 R21 2.06351 0.00002 0.00000 0.00021 0.00021 2.06372 R22 2.06499 -0.00005 0.00000 0.00021 0.00021 2.06520 R23 6.00306 0.00007 0.00000 0.00120 0.00120 6.00426 R24 2.76300 -0.00022 0.00000 0.00527 0.00527 2.76827 R25 2.61825 -0.00003 0.00000 -0.00075 -0.00075 2.61751 R26 2.93251 0.00011 0.00000 0.00042 0.00042 2.93293 R27 2.93190 -0.00012 0.00000 0.00013 0.00013 2.93202 R28 2.93461 0.00002 0.00000 0.00003 0.00003 2.93464 R29 2.07760 -0.00001 0.00000 0.00015 0.00015 2.07775 R30 2.07403 -0.00007 0.00000 -0.00025 -0.00025 2.07378 R31 2.07321 -0.00001 0.00000 0.00027 0.00027 2.07348 R32 2.07346 0.00002 0.00000 0.00018 0.00018 2.07363 R33 2.07788 0.00000 0.00000 0.00007 0.00007 2.07795 R34 2.07393 0.00007 0.00000 -0.00006 -0.00006 2.07387 R35 2.07399 0.00004 0.00000 -0.00012 -0.00012 2.07387 R36 2.07393 0.00001 0.00000 0.00026 0.00026 2.07419 R37 2.07806 0.00000 0.00000 -0.00001 -0.00001 2.07805 A1 1.98327 0.00014 0.00000 0.00016 0.00016 1.98343 A2 1.92909 -0.00005 0.00000 -0.00165 -0.00165 1.92744 A3 1.90369 -0.00004 0.00000 0.00025 0.00025 1.90394 A4 1.88620 -0.00010 0.00000 -0.00115 -0.00115 1.88505 A5 1.90378 -0.00002 0.00000 0.00076 0.00076 1.90455 A6 1.85319 0.00007 0.00000 0.00176 0.00176 1.85495 A7 1.97778 -0.00006 0.00000 -0.00014 -0.00014 1.97764 A8 1.90598 0.00002 0.00000 -0.00018 -0.00018 1.90579 A9 1.90999 0.00001 0.00000 0.00002 0.00002 1.91001 A10 1.90765 0.00001 0.00000 0.00004 0.00004 1.90768 A11 1.90900 0.00002 0.00000 0.00008 0.00008 1.90908 A12 1.84901 -0.00000 0.00000 0.00022 0.00022 1.84923 A13 1.94776 0.00001 0.00000 0.00002 0.00002 1.94779 A14 1.93976 -0.00000 0.00000 -0.00005 -0.00005 1.93971 A15 1.93833 -0.00000 0.00000 0.00002 0.00002 1.93835 A16 1.87938 -0.00000 0.00000 -0.00004 -0.00004 1.87934 A17 1.88013 0.00000 0.00000 0.00003 0.00003 1.88016 A18 1.87537 -0.00001 0.00000 0.00001 0.00001 1.87538 A19 1.91883 0.00016 0.00000 0.00134 0.00134 1.92017 A20 1.89752 -0.00002 0.00000 -0.00090 -0.00090 1.89662 A21 1.95737 -0.00008 0.00000 -0.00023 -0.00023 1.95714 A22 1.85612 -0.00003 0.00000 0.00067 0.00067 1.85679 A23 1.91191 -0.00012 0.00000 -0.00084 -0.00084 1.91107 A24 1.91933 0.00011 0.00000 0.00001 0.00001 1.91934 A25 2.07204 -0.00009 0.00000 -0.00223 -0.00223 2.06981 A26 1.93509 0.00009 0.00000 0.00084 0.00083 1.93592 A27 1.86121 -0.00027 0.00000 -0.00247 -0.00247 1.85875 A28 1.93278 -0.00008 0.00000 -0.00011 -0.00011 1.93267 A29 1.86659 0.00043 0.00000 0.00446 0.00446 1.87105 A30 1.76768 -0.00008 0.00000 -0.00007 -0.00007 1.76761 A31 1.99864 0.00009 0.00000 0.00082 0.00081 1.99945 A32 2.11165 0.00005 0.00000 -0.00098 -0.00098 2.11068 A33 1.92291 -0.00038 0.00000 -0.00265 -0.00265 1.92026 A34 1.98333 -0.00012 0.00000 0.00078 0.00079 1.98412 A35 1.60482 -0.00005 0.00000 -0.00223 -0.00223 1.60259 A36 1.74742 0.00038 0.00000 0.00394 0.00394 1.75136 A37 1.89226 0.00002 0.00000 -0.00026 -0.00026 1.89200 A38 1.94588 -0.00002 0.00000 0.00093 0.00093 1.94681 A39 1.95275 0.00019 0.00000 0.00152 0.00151 1.95426 A40 1.88988 -0.00001 0.00000 -0.00054 -0.00055 1.88933 A41 1.88331 -0.00010 0.00000 -0.00133 -0.00133 1.88198 A42 1.89774 -0.00008 0.00000 -0.00045 -0.00045 1.89729 A43 1.26651 -0.00008 0.00000 0.00221 0.00220 1.26871 A44 2.08413 0.00018 0.00000 0.00283 0.00283 2.08696 A45 1.95945 0.00012 0.00000 -0.00022 -0.00022 1.95923 A46 1.89208 -0.00017 0.00000 -0.00045 -0.00045 1.89162 A47 1.94009 0.00002 0.00000 0.00045 0.00045 1.94054 A48 1.88559 -0.00002 0.00000 0.00073 0.00073 1.88632 A49 1.89464 -0.00009 0.00000 -0.00024 -0.00024 1.89441 A50 1.89005 0.00014 0.00000 -0.00026 -0.00026 1.88979 A51 1.97024 -0.00003 0.00000 -0.00015 -0.00015 1.97009 A52 1.92780 0.00009 0.00000 -0.00129 -0.00129 1.92651 A53 1.91485 0.00008 0.00000 0.00198 0.00198 1.91684 A54 1.88192 -0.00008 0.00000 -0.00001 -0.00001 1.88191 A55 1.88837 -0.00005 0.00000 -0.00083 -0.00083 1.88754 A56 1.87786 -0.00003 0.00000 0.00029 0.00029 1.87815 A57 1.91673 -0.00003 0.00000 0.00008 0.00008 1.91681 A58 1.97049 0.00001 0.00000 0.00069 0.00069 1.97117 A59 1.91747 -0.00012 0.00000 -0.00117 -0.00117 1.91630 A60 1.88898 0.00002 0.00000 -0.00010 -0.00010 1.88888 A61 1.87917 0.00007 0.00000 -0.00022 -0.00022 1.87895 A62 1.88849 0.00006 0.00000 0.00070 0.00070 1.88919 A63 1.91679 0.00000 0.00000 -0.00166 -0.00166 1.91514 A64 1.92280 0.00003 0.00000 0.00111 0.00111 1.92392 A65 1.97418 -0.00003 0.00000 0.00018 0.00018 1.97435 A66 1.87819 -0.00003 0.00000 -0.00004 -0.00004 1.87816 A67 1.88643 0.00006 0.00000 0.00102 0.00102 1.88745 A68 1.88253 -0.00003 0.00000 -0.00061 -0.00062 1.88192 A69 0.75170 -0.00031 0.00000 -0.00043 -0.00043 0.75127 A70 2.91326 -0.00118 0.00000 -0.00888 -0.00888 2.90439 A71 2.92814 0.00029 0.00000 0.00147 0.00147 2.92961 D1 3.13399 0.00002 0.00000 -0.00089 -0.00089 3.13309 D2 -1.01831 0.00001 0.00000 -0.00107 -0.00107 -1.01938 D3 0.99842 0.00003 0.00000 -0.00090 -0.00091 0.99751 D4 -1.02521 -0.00005 0.00000 -0.00350 -0.00350 -1.02871 D5 1.10568 -0.00006 0.00000 -0.00369 -0.00368 1.10200 D6 3.12241 -0.00005 0.00000 -0.00352 -0.00352 3.11889 D7 1.00599 -0.00001 0.00000 -0.00217 -0.00217 1.00382 D8 3.13688 -0.00002 0.00000 -0.00235 -0.00235 3.13453 D9 -1.12958 -0.00001 0.00000 -0.00218 -0.00218 -1.13176 D10 -1.08908 -0.00010 0.00000 -0.00324 -0.00324 -1.09232 D11 0.93629 -0.00006 0.00000 -0.00220 -0.00220 0.93409 D12 3.06246 0.00001 0.00000 -0.00296 -0.00296 3.05950 D13 3.04642 -0.00005 0.00000 -0.00038 -0.00038 3.04603 D14 -1.21139 -0.00001 0.00000 0.00065 0.00065 -1.21074 D15 0.91478 0.00006 0.00000 -0.00011 -0.00011 0.91467 D16 1.03886 -0.00007 0.00000 -0.00224 -0.00224 1.03662 D17 3.06423 -0.00004 0.00000 -0.00120 -0.00120 3.06303 D18 -1.09278 0.00004 0.00000 -0.00196 -0.00196 -1.09475 D19 3.12344 0.00003 0.00000 0.00377 0.00377 3.12722 D20 -1.06154 0.00003 0.00000 0.00371 0.00371 -1.05783 D21 1.02527 0.00002 0.00000 0.00370 0.00370 1.02897 D22 0.99348 0.00004 0.00000 0.00408 0.00408 0.99756 D23 3.09169 0.00004 0.00000 0.00402 0.00402 3.09570 D24 -1.10469 0.00003 0.00000 0.00401 0.00401 -1.10069 D25 -1.02362 0.00002 0.00000 0.00375 0.00375 -1.01987 D26 1.07458 0.00002 0.00000 0.00369 0.00369 1.07827 D27 -3.12180 0.00001 0.00000 0.00368 0.00368 -3.11811 D28 -3.13997 -0.00020 0.00000 -0.03108 -0.03108 3.11214 D29 0.87650 -0.00010 0.00000 -0.02965 -0.02965 0.84685 D30 -1.03321 0.00009 0.00000 -0.02869 -0.02869 -1.06189 D31 1.00764 -0.00026 0.00000 -0.03204 -0.03204 0.97560 D32 -1.25908 -0.00015 0.00000 -0.03061 -0.03061 -1.28969 D33 3.11440 0.00004 0.00000 -0.02965 -0.02965 3.08475 D34 -1.02631 -0.00021 0.00000 -0.03237 -0.03237 -1.05868 D35 2.99016 -0.00011 0.00000 -0.03094 -0.03094 2.95922 D36 1.08045 0.00009 0.00000 -0.02998 -0.02998 1.05047 D37 -2.97807 0.00012 0.00000 0.00454 0.00454 -2.97353 D38 0.82694 0.00013 0.00000 0.00324 0.00324 0.83018 D39 -1.19838 -0.00011 0.00000 0.00081 0.00081 -1.19756 D40 -0.71031 0.00009 0.00000 0.00354 0.00354 -0.70676 D41 3.09471 0.00010 0.00000 0.00224 0.00224 3.09695 D42 1.06939 -0.00014 0.00000 -0.00018 -0.00018 1.06921 D43 1.20110 0.00018 0.00000 0.00568 0.00569 1.20678 D44 -1.27707 0.00019 0.00000 0.00439 0.00439 -1.27269 D45 2.98079 -0.00005 0.00000 0.00196 0.00196 2.98275 D46 -1.62760 -0.00018 0.00000 0.03915 0.03916 -1.58844 D47 0.67216 -0.00035 0.00000 0.03763 0.03762 0.70978 D48 2.68911 -0.00012 0.00000 0.03958 0.03958 2.72869 D49 1.12589 0.00008 0.00000 -0.00673 -0.00673 1.11915 D50 -3.07848 0.00007 0.00000 -0.00701 -0.00701 -3.08549 D51 -0.94897 0.00008 0.00000 -0.00583 -0.00583 -0.95480 D52 -1.35760 0.00002 0.00000 -0.00804 -0.00804 -1.36564 D53 0.72122 0.00001 0.00000 -0.00832 -0.00831 0.71290 D54 2.85073 0.00002 0.00000 -0.00714 -0.00714 2.84359 D55 -3.04450 -0.00007 0.00000 -0.00755 -0.00755 -3.05205 D56 -0.96567 -0.00008 0.00000 -0.00783 -0.00783 -0.97350 D57 1.16383 -0.00007 0.00000 -0.00665 -0.00665 1.15718 D58 1.79941 0.00001 0.00000 0.00135 0.00135 1.80076 D59 -2.44084 -0.00000 0.00000 0.00068 0.00069 -2.44015 D60 -0.44367 -0.00009 0.00000 0.00148 0.00149 -0.44218 D61 -0.78883 0.00005 0.00000 0.00464 0.00465 -0.78418 D62 -2.86897 -0.00002 0.00000 0.00492 0.00493 -2.86405 D63 1.36804 0.00009 0.00000 0.00654 0.00654 1.37458 D64 0.65932 -0.00034 0.00000 -0.00460 -0.00460 0.65472 D65 0.98402 -0.00010 0.00000 -0.00695 -0.00695 0.97708 D66 3.06565 -0.00016 0.00000 -0.00648 -0.00648 3.05917 D67 -1.14208 -0.00008 0.00000 -0.00681 -0.00681 -1.14890 D68 3.06660 0.00002 0.00000 0.02354 0.02354 3.09014 D69 -1.10816 -0.00004 0.00000 0.02251 0.02251 -1.08566 D70 0.95910 0.00003 0.00000 0.02330 0.02330 0.98241 D71 0.98119 0.00016 0.00000 0.02376 0.02376 1.00495 D72 3.08961 0.00011 0.00000 0.02273 0.02273 3.11233 D73 -1.12631 0.00018 0.00000 0.02352 0.02352 -1.10279 D74 -1.06476 0.00006 0.00000 0.02380 0.02380 -1.04096 D75 1.04366 0.00001 0.00000 0.02277 0.02277 1.06642 D76 3.11092 0.00008 0.00000 0.02356 0.02356 3.13449 D77 1.01354 -0.00004 0.00000 0.01192 0.01192 1.02546 D78 3.12330 -0.00002 0.00000 0.01232 0.01232 3.13562 D79 -1.05022 -0.00003 0.00000 0.01284 0.01284 -1.03738 D80 3.14103 0.00000 0.00000 0.01182 0.01182 -3.13033 D81 -1.03239 0.00002 0.00000 0.01222 0.01222 -1.02018 D82 1.07727 0.00001 0.00000 0.01274 0.01274 1.09001 D83 -1.09324 -0.00004 0.00000 0.01180 0.01180 -1.08144 D84 1.01652 -0.00003 0.00000 0.01219 0.01219 1.02871 D85 3.12619 -0.00003 0.00000 0.01271 0.01271 3.13890 D86 -1.01059 0.00020 0.00000 0.02210 0.02210 -0.98849 D87 1.05523 0.00018 0.00000 0.02172 0.02172 1.07695 D88 -3.11962 0.00014 0.00000 0.02185 0.02185 -3.09777 D89 3.10918 0.00009 0.00000 0.02224 0.02224 3.13142 D90 -1.10818 0.00008 0.00000 0.02186 0.02186 -1.08632 D91 1.00015 0.00004 0.00000 0.02199 0.02199 1.02214 D92 1.06608 0.00009 0.00000 0.02165 0.02165 1.08773 D93 3.13191 0.00008 0.00000 0.02127 0.02127 -3.13001 D94 -1.04295 0.00004 0.00000 0.02140 0.02140 -1.02155 Item Value Threshold Converged? Maximum Force 0.001743 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.090314 0.001800 NO RMS Displacement 0.027787 0.001200 NO Predicted change in Energy=-3.463487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220405 -0.107420 -0.233100 2 6 0 0.627354 -0.118038 1.245087 3 6 0 2.143921 -0.183991 1.456146 4 1 0 2.404007 -0.175503 2.521500 5 1 0 2.565129 -1.097455 1.017556 6 1 0 2.645315 0.669647 0.983066 7 1 0 0.230824 0.782945 1.735799 8 1 0 0.151070 -0.971620 1.749745 9 6 0 -1.297361 -0.053417 -0.453188 10 1 0 -1.771739 -0.954879 -0.033012 11 1 0 -1.704071 0.800902 0.107016 12 6 0 -1.661055 0.071919 -1.933995 13 6 0 -3.054313 0.097179 -2.302328 14 1 0 -3.240767 0.021919 -3.371186 15 6 0 -4.032302 0.989625 -1.577719 16 1 0 -3.746153 2.036722 -1.757586 17 1 0 -5.051829 0.846290 -1.941917 18 1 0 -4.018580 0.819689 -0.498243 19 1 0 -1.113141 -0.664909 -2.535991 20 1 0 0.668682 0.752206 -0.747828 21 1 0 0.624448 -1.006545 -0.724366 22 1 0 -1.151574 1.144819 -2.336255 23 8 0 -0.170076 2.148073 -2.755890 24 6 0 -0.525432 3.486727 -2.773085 25 6 0 -1.044949 3.974743 -1.394401 26 1 0 -1.281346 5.048462 -1.382349 27 1 0 -1.953566 3.427538 -1.112859 28 1 0 -0.289109 3.782520 -0.622592 29 6 0 0.730514 4.321722 -3.137392 30 1 0 1.115728 4.007085 -4.115515 31 1 0 0.529892 5.402101 -3.178128 32 1 0 1.520912 4.146779 -2.396414 33 6 0 -1.620118 3.763122 -3.839341 34 1 0 -1.268198 3.434297 -4.825453 35 1 0 -2.529955 3.195551 -3.605213 36 1 0 -1.895057 4.825463 -3.910623 37 35 0 -4.040710 -2.029863 -1.903556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533218 0.000000 3 C 2.561119 1.532603 0.000000 4 H 3.515761 2.188385 1.096674 0.000000 5 H 2.835849 2.183117 1.097358 1.771384 0.000000 6 H 2.821894 2.182034 1.097223 1.771803 1.769257 7 H 2.160885 1.099911 2.161738 2.501734 3.082330 8 H 2.164099 1.100058 2.162873 2.511003 2.525790 9 C 1.534591 2.567653 3.937643 4.750136 4.262855 10 H 2.174134 2.844202 4.259607 4.956794 4.464576 11 H 2.155072 2.752308 4.194903 4.864093 4.760137 12 C 2.542656 3.921666 5.102587 6.036338 5.285804 13 C 3.879090 5.117142 6.420811 7.289507 6.635277 14 H 4.673759 6.024278 7.234667 8.162487 7.363592 15 C 4.593149 5.559455 6.980504 7.719274 7.390362 16 H 4.759726 5.725959 7.067717 7.812105 7.573425 17 H 5.623706 6.583316 8.024159 8.749608 8.399683 18 H 4.347278 5.050073 6.542433 7.166511 7.022700 19 H 2.718906 4.198208 5.174640 6.179649 5.132686 20 H 1.097658 2.175027 2.812525 3.815822 3.183447 21 H 1.101371 2.160601 2.782090 3.793824 2.609367 22 H 2.806009 4.193495 5.196954 6.163050 5.485410 23 O 3.406493 4.666795 5.341756 6.314725 5.679233 24 C 4.463820 5.519869 6.203709 7.072918 6.703376 25 C 4.428746 5.149209 5.965700 6.667392 6.676630 26 H 5.491735 6.102400 6.867902 7.490773 7.637225 27 H 4.242175 4.979173 6.035919 6.721526 6.740388 28 H 3.942454 4.420688 5.096469 5.727489 5.886503 29 C 5.320942 6.239250 6.587849 7.419479 7.070847 30 H 5.727469 6.781682 7.047390 7.950074 7.382785 31 H 6.254902 7.074339 7.435456 8.191931 7.999387 32 H 4.946660 5.678701 5.829745 6.606652 6.344097 33 C 5.601214 6.779819 7.601965 8.495095 8.045555 34 H 5.987437 7.284481 8.012057 8.971815 8.328981 35 H 5.463080 6.668874 7.673576 8.558305 8.109240 36 H 6.506358 7.575098 8.379152 9.212156 8.902874 37 Br 4.964203 5.946415 7.276298 8.034559 7.282814 6 7 8 9 10 6 H 0.000000 7 H 2.531642 0.000000 8 H 3.082664 1.756433 0.000000 9 C 4.257974 2.797591 2.791766 0.000000 10 H 4.814755 3.187316 2.622154 1.101914 0.000000 11 H 4.438677 2.529244 3.046628 1.099592 1.762656 12 C 5.235585 4.189529 4.235884 1.529959 2.163401 13 C 6.603582 5.250606 5.275993 2.555167 2.810981 14 H 7.350172 6.221930 6.222187 3.506739 3.775657 15 C 7.158951 5.403366 5.693777 3.135667 3.358179 16 H 7.087379 5.439857 6.044820 3.473719 3.977707 17 H 8.236065 6.437082 6.633500 4.137852 4.200848 18 H 6.828198 4.801014 5.064407 2.858212 2.900660 19 H 5.318910 4.706455 4.478821 2.178516 2.604369 20 H 2.628666 2.522116 3.078534 2.145034 3.062802 21 H 3.131908 3.067512 2.519232 2.162254 2.494464 22 H 5.065574 4.315507 4.782425 2.236731 3.177777 23 O 4.908356 4.711642 5.489660 3.379315 4.428058 24 C 5.665531 5.311534 6.386745 4.302374 5.365552 25 C 5.494912 4.649013 5.981858 4.144354 5.165538 26 H 6.339391 5.495830 6.935649 5.185824 6.172625 27 H 5.757479 4.458731 5.654784 3.603168 4.517157 28 H 4.569350 3.850946 5.331378 3.969847 4.998874 29 C 5.829433 6.043230 7.227678 5.518974 6.613695 30 H 6.282806 6.739140 7.753667 5.976899 7.044529 31 H 6.647306 6.750758 8.065468 6.366069 7.456571 32 H 4.977511 5.482234 6.727935 5.418527 6.515683 33 C 7.142767 6.587081 7.536098 5.112356 6.063882 34 H 7.529792 7.233724 8.041123 5.593005 6.518122 35 H 7.363146 6.478347 7.295806 4.691518 5.528253 36 H 7.863458 7.262466 8.356589 6.009540 6.961568 37 Br 7.766780 6.277165 5.660168 3.679113 3.130936 11 12 13 14 15 11 H 0.000000 12 C 2.167716 0.000000 13 C 2.850143 1.441344 0.000000 14 H 3.881513 2.136237 1.087606 0.000000 15 C 2.880036 2.567475 1.509298 2.186208 0.000000 16 H 3.028877 2.870402 2.130075 2.630315 1.100294 17 H 3.925261 3.478083 2.163594 2.449969 1.092072 18 H 2.392414 2.859802 2.169460 3.081433 1.092856 19 H 3.079495 1.097964 2.098457 2.386645 3.489594 20 H 2.522516 2.701381 4.087325 4.764360 4.779575 21 H 3.062688 2.801752 4.152282 4.796174 5.137920 22 H 2.528459 1.253993 2.172353 2.587802 2.982961 23 O 3.516283 2.684948 3.568012 3.785270 4.200819 24 C 4.110697 3.695217 4.255102 4.442485 4.467948 25 C 3.572389 3.987830 4.460648 4.934989 4.227152 26 H 4.520915 5.021402 5.339006 5.749865 4.907147 27 H 2.906812 3.466988 3.703751 4.284294 3.237384 28 H 3.380013 4.167802 4.904040 5.514452 4.766972 29 C 5.371179 5.022808 5.733151 5.857819 6.018295 30 H 6.005052 5.287257 5.997021 5.951019 6.484419 31 H 6.078963 5.895673 6.461869 6.572785 6.545599 32 H 5.278500 5.190687 6.110711 6.374813 6.440191 33 C 4.935132 4.154155 4.225928 4.103934 4.315768 34 H 5.608387 4.452017 4.548926 4.201220 4.915737 35 H 4.494115 3.647606 3.401819 3.260669 3.351699 36 H 5.689903 5.153445 5.127101 5.017566 4.972315 37 Br 4.185154 3.175086 2.378298 2.646442 3.037030 16 17 18 19 20 16 H 0.000000 17 H 1.776484 0.000000 18 H 1.772380 1.775529 0.000000 19 H 3.851944 4.260271 3.846820 0.000000 20 H 4.707480 5.844566 4.694388 2.894933 0.000000 21 H 5.425051 6.093895 4.994394 2.533361 1.759463 22 H 2.803960 3.931490 3.421071 1.821122 2.447566 23 O 3.714477 5.117490 4.655380 2.974994 2.585396 24 C 3.675160 5.305754 4.948746 4.199726 3.606270 25 C 3.344298 5.112932 4.427183 4.778519 3.706661 26 H 3.909815 5.673439 5.114354 5.831106 4.760572 27 H 2.358688 4.116966 3.382737 4.413585 3.763885 28 H 4.035737 5.748527 4.764744 4.911186 3.180543 29 C 5.212067 6.851517 6.463996 5.350442 4.295961 30 H 5.751526 7.263189 7.043101 5.412050 4.704828 31 H 5.623902 7.310215 6.990628 6.318267 5.248538 32 H 5.709852 7.368902 6.734876 5.487263 3.868754 33 C 3.440085 4.887205 5.057604 4.643619 4.884841 34 H 4.183932 5.415573 5.755478 4.697783 5.250919 35 H 2.497148 3.826935 4.184972 4.248969 4.936179 36 H 3.979849 5.447461 5.674497 5.713596 5.759119 37 Br 4.079852 3.048949 3.177317 3.291463 5.590527 21 22 23 24 25 21 H 0.000000 22 H 3.221926 0.000000 23 O 3.835358 1.464906 0.000000 24 C 5.070401 2.463211 1.385124 0.000000 25 C 5.296136 2.984448 2.440447 1.552040 0.000000 26 H 6.381857 4.020598 3.396144 2.223639 1.099501 27 H 5.143750 2.711216 2.741792 2.190759 1.097399 28 H 4.876483 3.261588 2.690084 2.183567 1.097239 29 C 5.850160 3.778464 2.383560 1.551559 2.512107 30 H 6.072704 4.061895 2.637764 2.183185 3.474771 31 H 6.862990 4.654087 3.355136 2.224056 2.774736 32 H 5.491460 4.019647 2.642629 2.182904 2.759940 33 C 6.122978 3.055211 2.425875 1.552944 2.520583 34 H 6.334201 3.383995 2.672702 2.183269 3.480523 35 H 5.992257 2.777713 2.718012 2.189825 2.774901 36 H 7.107211 4.071676 3.387829 2.227573 2.788868 37 Br 4.919489 4.314272 5.758770 6.598942 6.729719 26 27 28 29 30 26 H 0.000000 27 H 1.775360 0.000000 28 H 1.778869 1.771099 0.000000 29 C 2.766931 3.478878 2.766693 0.000000 30 H 3.781617 4.332711 3.771540 1.097320 0.000000 31 H 2.574969 3.785737 3.134417 1.099604 1.779878 32 H 3.113520 3.773171 2.560333 1.097443 1.771721 33 C 2.793506 2.767221 3.481298 2.515997 2.760551 34 H 3.802718 3.775332 4.329425 2.762594 2.552490 35 H 3.151735 2.568632 3.776500 3.481060 3.769616 36 H 2.611234 3.128116 3.804990 2.783032 3.126747 37 Br 7.615014 5.896151 7.035565 8.039251 8.241745 31 32 33 34 35 31 H 0.000000 32 H 1.780177 0.000000 33 C 2.783163 3.477829 0.000000 34 H 3.133537 3.766562 1.097447 0.000000 35 H 3.796568 4.333076 1.097614 1.771444 0.000000 36 H 2.597968 3.797668 1.099655 1.779103 1.775665 37 Br 8.817541 8.326190 6.570023 6.788324 5.699383 36 37 36 H 0.000000 37 Br 7.458394 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543152 2.326932 -0.319458 2 6 0 -0.727495 3.582769 0.540571 3 6 0 -1.622508 4.640441 -0.114527 4 1 0 -1.746967 5.519154 0.529731 5 1 0 -1.198352 4.982884 -1.066902 6 1 0 -2.620720 4.236581 -0.325166 7 1 0 -1.155268 3.295900 1.512436 8 1 0 0.256219 4.022904 0.761287 9 6 0 0.361494 1.267571 0.324233 10 1 0 1.377494 1.671715 0.460714 11 1 0 -0.020682 1.042752 1.330464 12 6 0 0.429517 -0.014792 -0.507446 13 6 0 1.271633 -1.090737 -0.048472 14 1 0 1.401343 -1.899853 -0.763590 15 6 0 1.226820 -1.552448 1.387772 16 1 0 0.226807 -1.964903 1.589023 17 1 0 1.964451 -2.334260 1.580881 18 1 0 1.396517 -0.729997 2.087137 19 1 0 0.629835 0.212527 -1.562777 20 1 0 -1.514346 1.860930 -0.530354 21 1 0 -0.121576 2.616992 -1.294732 22 1 0 -0.740771 -0.460825 -0.570545 23 8 0 -2.155113 -0.613259 -0.920331 24 6 0 -2.970136 -1.415080 -0.138417 25 6 0 -2.961892 -0.984747 1.352748 26 1 0 -3.645129 -1.581799 1.973729 27 1 0 -1.953073 -1.083109 1.773336 28 1 0 -3.255629 0.069032 1.437612 29 6 0 -4.424479 -1.296295 -0.665781 30 1 0 -4.465306 -1.605656 -1.717798 31 1 0 -5.137691 -1.911600 -0.098457 32 1 0 -4.754713 -0.251041 -0.613145 33 6 0 -2.540939 -2.905034 -0.224791 34 1 0 -2.550136 -3.233109 -1.272012 35 1 0 -1.517603 -3.027764 0.152672 36 1 0 -3.194669 -3.576766 0.350234 37 35 0 3.559648 -0.466174 -0.225135 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5031794 0.2631194 0.1872789 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.8150813292 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 -0.000257 0.000327 0.003409 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= 21131148. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1796 752. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2636 2380. Error on total polarization charges = 0.01021 SCF Done: E(RB3LYP) = -3080.64346398 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0068 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 0.000029099 -0.000016172 -0.000033935 2 6 -0.000011057 -0.000001954 -0.000009421 3 6 0.000004445 -0.000029682 -0.000008954 4 1 0.000002111 -0.000044945 -0.000009219 5 1 0.000005807 0.000004816 -0.000040148 6 1 0.000001818 0.000003724 0.000014887 7 1 0.000026804 0.000007007 -0.000032303 8 1 -0.000012392 0.000012766 0.000020290 9 6 0.000089638 -0.000118781 -0.000001171 10 1 0.000001684 -0.000035005 -0.000039143 11 1 0.000002720 -0.000025763 0.000027071 12 6 -0.000111474 0.000094588 0.000002044 13 6 -0.000594179 0.000560663 0.000551484 14 1 -0.000004912 -0.000000808 0.000008310 15 6 0.000736620 -0.000580389 -0.000446789 16 1 0.000000180 0.000073184 -0.000041655 17 1 -0.000015717 -0.000013135 0.000048502 18 1 -0.000052053 0.000131382 0.000034149 19 1 -0.000015856 0.000040893 -0.000055008 20 1 -0.000043148 -0.000048249 -0.000042527 21 1 0.000002730 -0.000019677 0.000009952 22 1 -0.000061169 0.000033739 -0.000171206 23 8 0.000216816 0.000092384 0.000217776 24 6 -0.000161907 -0.000024310 -0.000084019 25 6 0.000027612 0.000005917 0.000035086 26 1 -0.000030123 -0.000008155 0.000006374 27 1 0.000008114 -0.000030559 0.000016191 28 1 -0.000008845 0.000011993 0.000013036 29 6 -0.000019237 0.000012650 0.000047243 30 1 0.000025466 -0.000006424 0.000033373 31 1 -0.000011556 -0.000002841 -0.000027070 32 1 0.000010861 0.000032497 0.000040054 33 6 0.000029283 0.000006819 0.000001289 34 1 -0.000026707 -0.000075494 -0.000004508 35 1 -0.000037023 0.000048089 0.000047334 36 1 0.000034506 0.000014226 -0.000017319 37 35 -0.000038960 -0.000104992 -0.000110049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736620 RMS 0.000146256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000833622 RMS 0.000081589 Search for a saddle point. Step number 63 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 17 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 46 47 48 49 50 51 52 54 55 57 58 59 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 --- -0.03046 0.00077 0.00131 0.00224 0.00298 Eigenvalues --- 0.00405 0.00447 0.00498 0.00732 0.00794 Eigenvalues --- 0.01550 0.01932 0.02016 0.02812 0.03071 Eigenvalues --- 0.03358 0.03448 0.03704 0.03855 0.03992 Eigenvalues --- 0.04030 0.04132 0.04189 0.04483 0.04549 Eigenvalues --- 0.04583 0.04611 0.04662 0.04719 0.04725 Eigenvalues --- 0.04836 0.04862 0.04897 0.05369 0.06045 Eigenvalues --- 0.06401 0.06633 0.06773 0.07022 0.07197 Eigenvalues --- 0.07482 0.07591 0.07787 0.08677 0.09811 Eigenvalues --- 0.10046 0.11313 0.11495 0.11775 0.11977 Eigenvalues --- 0.12309 0.12426 0.12490 0.12513 0.12880 Eigenvalues --- 0.13345 0.13594 0.13651 0.14235 0.14449 Eigenvalues --- 0.14600 0.15598 0.16126 0.16347 0.17447 Eigenvalues --- 0.17716 0.17979 0.18727 0.20248 0.22036 Eigenvalues --- 0.22880 0.24311 0.24527 0.25737 0.27882 Eigenvalues --- 0.28468 0.29559 0.31390 0.31948 0.32302 Eigenvalues --- 0.32466 0.32634 0.32705 0.32747 0.32932 Eigenvalues --- 0.33038 0.33121 0.33171 0.33275 0.33331 Eigenvalues --- 0.33438 0.33471 0.33563 0.33635 0.33810 Eigenvalues --- 0.33877 0.33956 0.34061 0.34223 0.34305 Eigenvalues --- 0.34481 0.38639 0.44559 0.71377 1.59825 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A36 R14 1 0.71698 -0.40337 -0.39396 0.11469 0.10330 D62 D61 D38 D44 D52 1 0.09843 0.09199 0.08677 0.08422 0.08388 RFO step: Lambda0=1.014967244D-07 Lambda=-1.26620865D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02457804 RMS(Int)= 0.00019700 Iteration 2 RMS(Cart)= 0.00030141 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89736 0.00001 0.00000 0.00000 0.00000 2.89737 R2 2.89996 -0.00001 0.00000 -0.00013 -0.00013 2.89983 R3 2.07427 -0.00003 0.00000 -0.00027 -0.00027 2.07401 R4 2.08129 0.00000 0.00000 0.00008 0.00008 2.08137 R5 2.89620 0.00000 0.00000 0.00008 0.00008 2.89628 R6 2.07853 -0.00000 0.00000 0.00002 0.00002 2.07855 R7 2.07881 -0.00000 0.00000 -0.00001 -0.00001 2.07880 R8 2.07241 0.00000 0.00000 0.00000 0.00000 2.07242 R9 2.07371 -0.00000 0.00000 0.00001 0.00001 2.07372 R10 2.07345 0.00000 0.00000 -0.00001 -0.00001 2.07344 R11 2.08232 0.00001 0.00000 0.00019 0.00019 2.08250 R12 2.07793 -0.00000 0.00000 0.00001 0.00001 2.07793 R13 2.89120 0.00002 0.00000 0.00013 0.00013 2.89133 R14 2.72375 -0.00005 0.00000 -0.00050 -0.00050 2.72325 R15 2.07485 -0.00001 0.00000 -0.00004 -0.00004 2.07481 R16 2.36970 0.00002 0.00000 0.00340 0.00340 2.37310 R17 2.05528 -0.00001 0.00000 0.00004 0.00004 2.05532 R18 2.85216 -0.00083 0.00000 0.00065 0.00065 2.85281 R19 4.49433 0.00007 0.00000 0.00085 0.00086 4.49519 R20 2.07925 0.00007 0.00000 -0.00007 -0.00007 2.07919 R21 2.06372 0.00000 0.00000 0.00005 0.00005 2.06377 R22 2.06520 -0.00003 0.00000 -0.00021 -0.00020 2.06500 R23 6.00426 0.00002 0.00000 -0.02340 -0.02341 5.98085 R24 2.76827 -0.00003 0.00000 -0.00373 -0.00373 2.76455 R25 2.61751 -0.00006 0.00000 0.00032 0.00032 2.61783 R26 2.93293 0.00002 0.00000 -0.00017 -0.00017 2.93276 R27 2.93202 -0.00000 0.00000 -0.00036 -0.00036 2.93167 R28 2.93464 0.00000 0.00000 -0.00032 -0.00032 2.93431 R29 2.07775 -0.00000 0.00000 -0.00010 -0.00010 2.07766 R30 2.07378 0.00001 0.00000 -0.00009 -0.00009 2.07370 R31 2.07348 -0.00001 0.00000 -0.00021 -0.00021 2.07327 R32 2.07363 -0.00001 0.00000 -0.00002 -0.00002 2.07361 R33 2.07795 -0.00001 0.00000 -0.00002 -0.00002 2.07793 R34 2.07387 0.00002 0.00000 0.00014 0.00014 2.07401 R35 2.07387 0.00003 0.00000 0.00008 0.00008 2.07396 R36 2.07419 0.00002 0.00000 0.00003 0.00003 2.07422 R37 2.07805 -0.00001 0.00000 0.00002 0.00002 2.07806 A1 1.98343 -0.00000 0.00000 0.00014 0.00014 1.98357 A2 1.92744 0.00001 0.00000 0.00073 0.00073 1.92817 A3 1.90394 0.00001 0.00000 -0.00019 -0.00019 1.90375 A4 1.88505 -0.00002 0.00000 -0.00029 -0.00029 1.88476 A5 1.90455 0.00000 0.00000 -0.00020 -0.00020 1.90435 A6 1.85495 -0.00000 0.00000 -0.00022 -0.00022 1.85473 A7 1.97764 0.00001 0.00000 -0.00019 -0.00019 1.97745 A8 1.90579 -0.00000 0.00000 0.00024 0.00024 1.90604 A9 1.91001 0.00000 0.00000 0.00011 0.00011 1.91012 A10 1.90768 -0.00001 0.00000 -0.00005 -0.00005 1.90764 A11 1.90908 -0.00000 0.00000 -0.00002 -0.00002 1.90906 A12 1.84923 0.00000 0.00000 -0.00009 -0.00009 1.84914 A13 1.94779 -0.00000 0.00000 0.00005 0.00005 1.94784 A14 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A15 1.93835 0.00000 0.00000 -0.00001 -0.00001 1.93833 A16 1.87934 0.00000 0.00000 -0.00002 -0.00002 1.87932 A17 1.88016 -0.00000 0.00000 0.00005 0.00005 1.88021 A18 1.87538 -0.00000 0.00000 -0.00007 -0.00007 1.87531 A19 1.92017 0.00001 0.00000 0.00010 0.00010 1.92027 A20 1.89662 0.00002 0.00000 0.00024 0.00024 1.89686 A21 1.95714 -0.00006 0.00000 0.00077 0.00077 1.95791 A22 1.85679 -0.00001 0.00000 -0.00038 -0.00038 1.85640 A23 1.91107 0.00003 0.00000 -0.00108 -0.00108 1.90999 A24 1.91934 0.00000 0.00000 0.00032 0.00032 1.91965 A25 2.06981 0.00010 0.00000 0.00038 0.00038 2.07019 A26 1.93592 -0.00009 0.00000 -0.00045 -0.00045 1.93548 A27 1.85875 0.00004 0.00000 -0.00013 -0.00013 1.85862 A28 1.93267 0.00003 0.00000 0.00001 0.00000 1.93267 A29 1.87105 -0.00012 0.00000 -0.00054 -0.00054 1.87051 A30 1.76761 0.00002 0.00000 0.00079 0.00079 1.76840 A31 1.99945 0.00005 0.00000 -0.00033 -0.00033 1.99912 A32 2.11068 -0.00009 0.00000 0.00072 0.00071 2.11139 A33 1.92026 0.00002 0.00000 0.00073 0.00074 1.92099 A34 1.98412 -0.00001 0.00000 0.00028 0.00029 1.98441 A35 1.60259 -0.00007 0.00000 0.00116 0.00115 1.60374 A36 1.75136 0.00012 0.00000 -0.00284 -0.00284 1.74852 A37 1.89200 -0.00005 0.00000 0.00060 0.00061 1.89262 A38 1.94681 0.00001 0.00000 0.00052 0.00051 1.94732 A39 1.95426 0.00013 0.00000 -0.00133 -0.00132 1.95294 A40 1.88933 0.00001 0.00000 0.00024 0.00024 1.88957 A41 1.88198 -0.00003 0.00000 0.00044 0.00043 1.88241 A42 1.89729 -0.00007 0.00000 -0.00042 -0.00042 1.89687 A43 1.26871 -0.00011 0.00000 0.00820 0.00820 1.27691 A44 2.08696 -0.00029 0.00000 0.00050 0.00050 2.08746 A45 1.95923 0.00007 0.00000 0.00029 0.00029 1.95952 A46 1.89162 0.00001 0.00000 -0.00101 -0.00101 1.89061 A47 1.94054 -0.00010 0.00000 -0.00055 -0.00055 1.93999 A48 1.88632 -0.00003 0.00000 -0.00052 -0.00052 1.88579 A49 1.89441 0.00001 0.00000 0.00032 0.00032 1.89473 A50 1.88979 0.00005 0.00000 0.00152 0.00152 1.89131 A51 1.97009 -0.00000 0.00000 0.00001 0.00001 1.97010 A52 1.92651 -0.00002 0.00000 0.00104 0.00104 1.92754 A53 1.91684 0.00003 0.00000 -0.00097 -0.00096 1.91587 A54 1.88191 0.00001 0.00000 -0.00055 -0.00055 1.88136 A55 1.88754 -0.00000 0.00000 0.00068 0.00068 1.88823 A56 1.87815 -0.00001 0.00000 -0.00022 -0.00022 1.87793 A57 1.91681 0.00001 0.00000 0.00024 0.00024 1.91706 A58 1.97117 -0.00001 0.00000 0.00006 0.00006 1.97123 A59 1.91630 0.00001 0.00000 -0.00072 -0.00072 1.91558 A60 1.88888 -0.00001 0.00000 0.00010 0.00010 1.88897 A61 1.87895 -0.00001 0.00000 0.00021 0.00021 1.87917 A62 1.88919 -0.00000 0.00000 0.00013 0.00013 1.88932 A63 1.91514 0.00000 0.00000 0.00064 0.00064 1.91578 A64 1.92392 -0.00001 0.00000 -0.00069 -0.00069 1.92323 A65 1.97435 0.00001 0.00000 0.00003 0.00003 1.97438 A66 1.87816 -0.00001 0.00000 -0.00016 -0.00016 1.87799 A67 1.88745 0.00001 0.00000 0.00006 0.00006 1.88751 A68 1.88192 -0.00000 0.00000 0.00011 0.00011 1.88203 A69 0.75127 -0.00013 0.00000 0.00315 0.00314 0.75441 A70 2.90439 -0.00008 0.00000 -0.00409 -0.00409 2.90030 A71 2.92961 0.00028 0.00000 0.00263 0.00263 2.93223 D1 3.13309 0.00001 0.00000 0.00882 0.00882 -3.14127 D2 -1.01938 -0.00000 0.00000 0.00881 0.00881 -1.01057 D3 0.99751 0.00000 0.00000 0.00889 0.00889 1.00641 D4 -1.02871 -0.00001 0.00000 0.00908 0.00908 -1.01963 D5 1.10200 -0.00002 0.00000 0.00907 0.00907 1.11107 D6 3.11889 -0.00002 0.00000 0.00915 0.00915 3.12805 D7 1.00382 -0.00000 0.00000 0.00911 0.00911 1.01293 D8 3.13453 -0.00001 0.00000 0.00910 0.00910 -3.13955 D9 -1.13176 -0.00001 0.00000 0.00919 0.00919 -1.12257 D10 -1.09232 -0.00004 0.00000 0.00881 0.00881 -1.08350 D11 0.93409 -0.00003 0.00000 0.00854 0.00854 0.94264 D12 3.05950 -0.00005 0.00000 0.00961 0.00961 3.06911 D13 3.04603 -0.00004 0.00000 0.00800 0.00800 3.05403 D14 -1.21074 -0.00003 0.00000 0.00773 0.00773 -1.20301 D15 0.91467 -0.00005 0.00000 0.00879 0.00879 0.92346 D16 1.03662 -0.00002 0.00000 0.00852 0.00852 1.04514 D17 3.06303 -0.00002 0.00000 0.00825 0.00825 3.07128 D18 -1.09475 -0.00004 0.00000 0.00932 0.00932 -1.08543 D19 3.12722 0.00001 0.00000 0.00333 0.00333 3.13054 D20 -1.05783 0.00001 0.00000 0.00333 0.00333 -1.05449 D21 1.02897 0.00001 0.00000 0.00323 0.00323 1.03220 D22 0.99756 0.00002 0.00000 0.00317 0.00317 1.00074 D23 3.09570 0.00002 0.00000 0.00318 0.00318 3.09888 D24 -1.10069 0.00002 0.00000 0.00308 0.00308 -1.09760 D25 -1.01987 0.00002 0.00000 0.00332 0.00332 -1.01655 D26 1.07827 0.00002 0.00000 0.00333 0.00333 1.08160 D27 -3.11811 0.00002 0.00000 0.00323 0.00323 -3.11489 D28 3.11214 0.00003 0.00000 0.01315 0.01315 3.12528 D29 0.84685 -0.00001 0.00000 0.01324 0.01324 0.86009 D30 -1.06189 -0.00002 0.00000 0.01259 0.01259 -1.04931 D31 0.97560 0.00003 0.00000 0.01327 0.01327 0.98886 D32 -1.28969 -0.00001 0.00000 0.01336 0.01336 -1.27633 D33 3.08475 -0.00002 0.00000 0.01271 0.01271 3.09746 D34 -1.05868 0.00002 0.00000 0.01418 0.01418 -1.04450 D35 2.95922 -0.00002 0.00000 0.01427 0.01427 2.97349 D36 1.05047 -0.00003 0.00000 0.01362 0.01362 1.06410 D37 -2.97353 0.00002 0.00000 0.00311 0.00312 -2.97042 D38 0.83018 0.00010 0.00000 0.00200 0.00200 0.83218 D39 -1.19756 -0.00003 0.00000 0.00474 0.00474 -1.19282 D40 -0.70676 0.00001 0.00000 0.00282 0.00282 -0.70395 D41 3.09695 0.00009 0.00000 0.00170 0.00170 3.09865 D42 1.06921 -0.00004 0.00000 0.00444 0.00444 1.07365 D43 1.20678 -0.00001 0.00000 0.00346 0.00347 1.21025 D44 -1.27269 0.00007 0.00000 0.00235 0.00235 -1.27034 D45 2.98275 -0.00006 0.00000 0.00509 0.00509 2.98784 D46 -1.58844 -0.00025 0.00000 -0.03260 -0.03260 -1.62104 D47 0.70978 -0.00027 0.00000 -0.03424 -0.03424 0.67554 D48 2.72869 -0.00019 0.00000 -0.03229 -0.03228 2.69641 D49 1.11915 -0.00001 0.00000 -0.01033 -0.01033 1.10882 D50 -3.08549 -0.00003 0.00000 -0.00934 -0.00934 -3.09483 D51 -0.95480 -0.00002 0.00000 -0.01046 -0.01046 -0.96526 D52 -1.36564 0.00004 0.00000 -0.01122 -0.01122 -1.37686 D53 0.71290 0.00002 0.00000 -0.01023 -0.01023 0.70267 D54 2.84359 0.00003 0.00000 -0.01135 -0.01135 2.83224 D55 -3.05205 0.00006 0.00000 -0.01127 -0.01126 -3.06331 D56 -0.97350 0.00004 0.00000 -0.01028 -0.01027 -0.98377 D57 1.15718 0.00005 0.00000 -0.01140 -0.01139 1.14579 D58 1.80076 -0.00006 0.00000 0.00142 0.00143 1.80219 D59 -2.44015 -0.00003 0.00000 0.00171 0.00172 -2.43843 D60 -0.44218 -0.00005 0.00000 0.00192 0.00193 -0.44025 D61 -0.78418 -0.00005 0.00000 0.00295 0.00297 -0.78121 D62 -2.86405 -0.00004 0.00000 0.00271 0.00272 -2.86132 D63 1.37458 0.00000 0.00000 0.00242 0.00243 1.37701 D64 0.65472 -0.00013 0.00000 -0.00442 -0.00441 0.65031 D65 0.97708 -0.00003 0.00000 0.00294 0.00294 0.98002 D66 3.05917 -0.00002 0.00000 0.00181 0.00181 3.06097 D67 -1.14890 -0.00002 0.00000 0.00271 0.00271 -1.14618 D68 3.09014 0.00006 0.00000 -0.01050 -0.01050 3.07964 D69 -1.08566 0.00005 0.00000 -0.01046 -0.01046 -1.09612 D70 0.98241 0.00004 0.00000 -0.01070 -0.01070 0.97171 D71 1.00495 0.00003 0.00000 -0.00908 -0.00908 0.99586 D72 3.11233 0.00002 0.00000 -0.00905 -0.00905 3.10329 D73 -1.10279 0.00001 0.00000 -0.00928 -0.00928 -1.11207 D74 -1.04096 -0.00001 0.00000 -0.01078 -0.01078 -1.05174 D75 1.06642 -0.00002 0.00000 -0.01074 -0.01074 1.05568 D76 3.13449 -0.00003 0.00000 -0.01098 -0.01098 3.12351 D77 1.02546 -0.00008 0.00000 0.00157 0.00157 1.02704 D78 3.13562 -0.00008 0.00000 0.00191 0.00191 3.13752 D79 -1.03738 -0.00008 0.00000 0.00160 0.00160 -1.03578 D80 -3.13033 -0.00001 0.00000 0.00102 0.00102 -3.12931 D81 -1.02018 -0.00001 0.00000 0.00135 0.00135 -1.01882 D82 1.09001 -0.00001 0.00000 0.00105 0.00105 1.09106 D83 -1.08144 0.00001 0.00000 0.00194 0.00194 -1.07950 D84 1.02871 0.00001 0.00000 0.00227 0.00227 1.03099 D85 3.13890 0.00001 0.00000 0.00197 0.00197 3.14087 D86 -0.98849 0.00007 0.00000 -0.00477 -0.00477 -0.99326 D87 1.07695 0.00006 0.00000 -0.00499 -0.00499 1.07196 D88 -3.09777 0.00005 0.00000 -0.00532 -0.00532 -3.10309 D89 3.13142 0.00004 0.00000 -0.00499 -0.00499 3.12643 D90 -1.08632 0.00003 0.00000 -0.00522 -0.00522 -1.09154 D91 1.02214 0.00002 0.00000 -0.00555 -0.00555 1.01659 D92 1.08773 0.00005 0.00000 -0.00538 -0.00538 1.08235 D93 -3.13001 0.00004 0.00000 -0.00561 -0.00561 -3.13562 D94 -1.02155 0.00003 0.00000 -0.00593 -0.00593 -1.02748 Item Value Threshold Converged? Maximum Force 0.000834 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.089514 0.001800 NO RMS Displacement 0.024585 0.001200 NO Predicted change in Energy=-6.340390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223315 -0.106038 -0.234270 2 6 0 0.633840 -0.140513 1.242566 3 6 0 2.151912 -0.183698 1.448940 4 1 0 2.414451 -0.196404 2.513652 5 1 0 2.588729 -1.078303 0.987333 6 1 0 2.636414 0.690244 0.995765 7 1 0 0.222524 0.742605 1.753202 8 1 0 0.174192 -1.012954 1.730097 9 6 0 -1.295312 -0.062237 -0.450188 10 1 0 -1.761435 -0.971753 -0.037946 11 1 0 -1.707865 0.782853 0.119665 12 6 0 -1.664828 0.073831 -1.928674 13 6 0 -3.059138 0.107783 -2.291254 14 1 0 -3.249930 0.036835 -3.359666 15 6 0 -4.030641 1.002051 -1.559488 16 1 0 -3.734445 2.048368 -1.726988 17 1 0 -5.050877 0.872152 -1.926805 18 1 0 -4.020559 0.819355 -0.482165 19 1 0 -1.122786 -0.662029 -2.537100 20 1 0 0.662095 0.766795 -0.734447 21 1 0 0.634463 -0.992201 -0.742973 22 1 0 -1.151905 1.148718 -2.326847 23 8 0 -0.167170 2.150707 -2.734881 24 6 0 -0.527171 3.487847 -2.773619 25 6 0 -1.074398 3.989383 -1.410700 26 1 0 -1.304967 5.064382 -1.412140 27 1 0 -1.992112 3.449934 -1.144285 28 1 0 -0.336478 3.798481 -0.621573 29 6 0 0.733347 4.322432 -3.121923 30 1 0 1.138170 3.999508 -4.089356 31 1 0 0.531064 5.401869 -3.176706 32 1 0 1.509412 4.156213 -2.363871 33 6 0 -1.602245 3.747348 -3.863563 34 1 0 -1.228851 3.413516 -4.840098 35 1 0 -2.511935 3.174303 -3.642482 36 1 0 -1.884026 4.806888 -3.948608 37 35 0 -4.058051 -2.013866 -1.892211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533220 0.000000 3 C 2.560999 1.532644 0.000000 4 H 3.515725 2.188461 1.096676 0.000000 5 H 2.834219 2.183159 1.097364 1.771375 0.000000 6 H 2.823137 2.182058 1.097217 1.771834 1.769209 7 H 2.161074 1.099922 2.161747 2.502912 3.082400 8 H 2.164173 1.100052 2.162889 2.509875 2.527045 9 C 1.534524 2.567716 3.937612 4.750230 4.264344 10 H 2.174221 2.840424 4.259829 4.954780 4.470624 11 H 2.155192 2.756282 4.195125 4.866581 4.762087 12 C 2.543314 3.922573 5.103147 6.037202 5.284246 13 C 3.879613 5.117384 6.420985 7.289707 6.637344 14 H 4.674606 6.024588 7.235415 8.163056 7.364093 15 C 4.591318 5.560066 6.977148 7.717899 7.391226 16 H 4.746950 5.717636 7.051088 7.799420 7.558183 17 H 5.624823 6.586836 8.024378 8.751605 8.405954 18 H 4.350662 5.055637 6.544820 7.170497 7.031587 19 H 2.724727 4.200427 5.180826 6.183765 5.135198 20 H 1.097516 2.175451 2.808945 3.814269 3.175032 21 H 1.101412 2.160495 2.785824 3.795690 2.611614 22 H 2.800807 4.194247 5.191061 6.161062 5.471358 23 O 3.390934 4.659548 5.322777 6.302444 5.645915 24 C 4.464027 5.535584 6.203849 7.083931 6.686054 25 C 4.454270 5.197494 6.000102 6.715163 6.697052 26 H 5.518720 6.156084 6.904936 7.544652 7.658389 27 H 4.287328 5.048167 6.091062 6.789262 6.784750 28 H 3.963412 4.464550 5.131945 5.775495 5.910028 29 C 5.311311 6.243120 6.573457 7.416583 7.035365 30 H 5.705625 6.769307 7.014244 7.926808 7.325370 31 H 6.252174 7.089325 7.431172 8.201706 7.972818 32 H 4.935183 5.677577 5.812501 6.599591 6.308380 33 C 5.599376 6.796182 7.600625 8.506227 8.023862 34 H 5.975759 7.286943 7.995093 8.965646 8.289108 35 H 5.464260 6.689364 7.677905 8.574901 8.095469 36 H 6.509534 7.600310 8.386195 9.234210 8.888449 37 Br 4.971788 5.945597 7.285359 8.037916 7.303885 6 7 8 9 10 6 H 0.000000 7 H 2.530479 0.000000 8 H 3.082639 1.756376 0.000000 9 C 4.256228 2.794015 2.795880 0.000000 10 H 4.813717 3.175426 2.621894 1.102013 0.000000 11 H 4.432707 2.529123 3.059502 1.099595 1.762484 12 C 5.237652 4.191130 4.236709 1.530026 2.162737 13 C 6.601747 5.246897 5.280316 2.555291 2.815462 14 H 7.351583 6.220729 6.223532 3.506481 3.777127 15 C 7.146759 5.397280 5.706332 3.137719 3.370502 16 H 7.060151 5.429028 6.049841 3.469041 3.983310 17 H 8.226114 6.431795 6.650406 4.142192 4.217606 18 H 6.820281 4.796510 5.084033 2.864471 2.917025 19 H 5.333044 4.710578 4.473731 2.178237 2.597994 20 H 2.626296 2.526303 3.078884 2.144653 3.062868 21 H 3.140325 3.067595 2.515622 2.162080 2.497561 22 H 5.059774 4.324441 4.784365 2.238041 3.179149 23 O 4.889862 4.719905 5.482819 3.374855 4.423222 24 C 5.660663 5.347010 6.405668 4.311783 5.375440 25 C 5.517746 4.715279 6.037132 4.169774 5.193202 26 H 6.361256 5.570492 6.999684 5.216097 6.207391 27 H 5.798186 4.541990 5.733438 3.647279 4.563826 28 H 4.595107 3.910296 5.379687 3.981693 5.012609 29 C 5.811180 6.069840 7.233332 5.520774 6.615379 30 H 6.249353 6.751394 7.740805 5.971863 7.038115 31 H 6.636371 6.790283 8.084184 6.373853 7.465281 32 H 4.956837 5.500827 6.727828 5.415162 6.511866 33 C 7.136188 6.626184 7.556800 5.124283 6.077055 34 H 7.510911 7.260294 8.045472 5.599695 6.524944 35 H 7.361344 6.519496 7.322090 4.705965 5.544881 36 H 7.863076 7.312085 8.387759 6.024443 6.978610 37 Br 7.776149 6.261828 5.659932 3.677094 3.130295 11 12 13 14 15 11 H 0.000000 12 C 2.168008 0.000000 13 C 2.845028 1.441081 0.000000 14 H 3.878176 2.135803 1.087630 0.000000 15 C 2.874524 2.568066 1.509641 2.186731 0.000000 16 H 3.019716 2.867540 2.130799 2.635651 1.100257 17 H 3.920682 3.478886 2.164280 2.448317 1.092098 18 H 2.389996 2.863155 2.168748 3.079970 1.092750 19 H 3.080325 1.097944 2.098216 2.385323 3.490059 20 H 2.519221 2.705726 4.087238 4.767448 4.770514 21 H 3.062918 2.798045 4.153291 4.795259 5.138768 22 H 2.535423 1.255792 2.173096 2.589345 2.982863 23 O 3.520398 2.684467 3.568448 3.789752 4.198496 24 C 4.133053 3.696445 4.250690 4.434677 4.464034 25 C 3.609035 3.993552 4.447627 4.914677 4.205433 26 H 4.565112 5.030101 5.330838 5.731664 4.894236 27 H 2.965078 3.481445 3.691078 4.259022 3.212495 28 H 3.394724 4.164859 4.880774 5.489566 4.727213 29 C 5.384796 5.022519 5.730289 5.855712 6.013461 30 H 6.013539 5.285479 5.999674 5.957403 6.488574 31 H 6.100342 5.896399 6.457625 6.566048 6.540867 32 H 5.281892 5.189513 6.104646 6.372772 6.425570 33 C 4.966436 4.152401 4.223875 4.091049 4.329263 34 H 5.634633 4.451962 4.557897 4.204571 4.942428 35 H 4.529825 3.642479 3.395408 3.235480 3.371055 36 H 5.724922 5.150730 5.119502 4.996595 4.979220 37 Br 4.170451 3.176055 2.378752 2.647991 3.034339 16 17 18 19 20 16 H 0.000000 17 H 1.776627 0.000000 18 H 1.772546 1.775198 0.000000 19 H 3.850103 4.260994 3.848940 0.000000 20 H 4.685844 5.837026 4.689739 2.911511 0.000000 21 H 5.413013 6.099210 5.001898 2.532949 1.759234 22 H 2.799770 3.929186 3.426442 1.823145 2.443809 23 O 3.708338 5.112561 4.657878 2.977213 2.569947 24 C 3.667990 5.293664 4.957356 4.199068 3.602319 25 C 3.308086 5.078965 4.426186 4.786100 3.722607 26 H 3.885594 5.645487 5.124408 5.838708 4.774710 27 H 2.310770 4.075947 3.387174 4.427629 3.796317 28 H 3.978821 5.700227 4.739945 4.917690 3.193902 29 C 5.203689 6.840321 6.468345 5.350897 4.283419 30 H 5.755876 7.263697 7.052495 5.408451 4.683214 31 H 5.616246 7.296482 6.998375 6.317846 5.240774 32 H 5.687413 7.349386 6.727259 5.493080 3.855013 33 C 3.463778 4.889871 5.084804 4.629469 4.878760 34 H 4.222923 5.436331 5.789204 4.682426 5.238051 35 H 2.536016 3.832711 4.220110 4.227180 4.932264 36 H 3.996133 5.440476 5.699247 5.699201 5.756381 37 Br 4.078451 3.052212 3.164929 3.295319 5.599310 21 22 23 24 25 21 H 0.000000 22 H 3.206759 0.000000 23 O 3.806335 1.462935 0.000000 24 C 5.054083 2.461996 1.385296 0.000000 25 C 5.308696 2.985752 2.440748 1.551949 0.000000 26 H 6.394637 4.023996 3.396135 2.223523 1.099449 27 H 5.176149 2.720294 2.747436 2.191398 1.097353 28 H 4.889591 3.254862 2.685125 2.182696 1.097129 29 C 5.823617 3.776081 2.382671 1.551371 2.511403 30 H 6.030685 4.059297 2.637533 2.183190 3.474299 31 H 6.842360 4.652305 3.354519 2.223920 2.773337 32 H 5.468000 4.016094 2.640195 2.182263 2.759064 33 C 6.099530 3.052405 2.425412 1.552772 2.520662 34 H 6.298311 3.384030 2.674657 2.183624 3.480840 35 H 5.972163 2.771926 2.714666 2.189183 2.776998 36 H 7.088605 4.067963 3.387629 2.227448 2.786536 37 Br 4.938040 4.317005 5.761312 6.596427 6.721090 26 27 28 29 30 26 H 0.000000 27 H 1.774925 0.000000 28 H 1.779178 1.770829 0.000000 29 C 2.761987 3.478568 2.769621 0.000000 30 H 3.777613 4.332914 3.773662 1.097310 0.000000 31 H 2.568774 3.782487 3.138820 1.099593 1.779923 32 H 3.106652 3.774505 2.563374 1.097519 1.771913 33 C 2.798648 2.763137 3.480701 2.517090 2.761240 34 H 3.805529 3.773981 4.329028 2.761969 2.551429 35 H 3.162846 2.566550 3.774666 3.481528 3.768810 36 H 2.614437 3.117248 3.805384 2.787247 3.131349 37 Br 7.609964 5.889025 7.017692 8.038555 8.245534 31 32 33 34 35 31 H 0.000000 32 H 1.780315 0.000000 33 C 2.785718 3.478312 0.000000 34 H 3.133325 3.765817 1.097492 0.000000 35 H 3.799847 4.332461 1.097630 1.771387 0.000000 36 H 2.604322 3.801340 1.099664 1.779184 1.775758 37 Br 8.814933 8.324001 6.565729 6.793444 5.689554 36 37 36 H 0.000000 37 Br 7.448345 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550424 2.328897 -0.318638 2 6 0 -0.716827 3.593416 0.532281 3 6 0 -1.634827 4.639536 -0.109518 4 1 0 -1.743032 5.526349 0.526527 5 1 0 -1.240639 4.970638 -1.078639 6 1 0 -2.637445 4.229765 -0.284824 7 1 0 -1.116059 3.315752 1.518864 8 1 0 0.270453 4.040528 0.720653 9 6 0 0.367020 1.275659 0.316776 10 1 0 1.383653 1.683746 0.436587 11 1 0 0.000642 1.054415 1.329656 12 6 0 0.428871 -0.010542 -0.509568 13 6 0 1.268624 -1.087185 -0.048733 14 1 0 1.395918 -1.898016 -0.762377 15 6 0 1.225281 -1.545513 1.388999 16 1 0 0.221507 -1.945351 1.596685 17 1 0 1.954740 -2.335296 1.580860 18 1 0 1.408809 -0.722994 2.084617 19 1 0 0.627128 0.212076 -1.566268 20 1 0 -1.525372 1.860786 -0.505424 21 1 0 -0.148644 2.609118 -1.305126 22 1 0 -0.744568 -0.454112 -0.567019 23 8 0 -2.160691 -0.597104 -0.905141 24 6 0 -2.968168 -1.419278 -0.136338 25 6 0 -2.947922 -1.026417 1.364926 26 1 0 -3.632999 -1.632743 1.974702 27 1 0 -1.938137 -1.143690 1.778162 28 1 0 -3.231687 0.027478 1.476615 29 6 0 -4.426723 -1.287147 -0.648109 30 1 0 -4.477033 -1.570929 -1.706894 31 1 0 -5.135542 -1.915379 -0.089537 32 1 0 -4.755112 -0.243045 -0.567127 33 6 0 -2.537654 -2.905695 -0.264101 34 1 0 -2.560055 -3.209270 -1.318534 35 1 0 -1.509029 -3.034571 0.096611 36 1 0 -3.182152 -3.592309 0.303739 37 35 0 3.558762 -0.468300 -0.223978 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5023406 0.2632838 0.1872203 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.7404495962 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001024 -0.000552 -0.000270 Ang= -0.14 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= 20861307. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1619 1270. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2636 2479. Error on total polarization charges = 0.01009 SCF Done: E(RB3LYP) = -3080.64346623 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0068 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 0.000012137 -0.000070804 -0.000004510 2 6 -0.000005852 -0.000000035 -0.000006826 3 6 -0.000001452 -0.000047494 -0.000009434 4 1 0.000000006 -0.000036337 -0.000009686 5 1 0.000003140 -0.000000909 -0.000031560 6 1 -0.000001949 0.000000431 0.000008261 7 1 0.000046432 0.000025753 -0.000032758 8 1 -0.000034370 0.000022997 0.000016854 9 6 0.000095811 -0.000148685 -0.000009837 10 1 -0.000033079 0.000006277 -0.000052076 11 1 0.000015220 -0.000022063 0.000035960 12 6 -0.000135355 0.000140306 0.000030214 13 6 -0.000721173 0.000696689 0.000577086 14 1 -0.000017539 -0.000017447 0.000013910 15 6 0.000901030 -0.000618393 -0.000481731 16 1 -0.000030182 0.000035846 -0.000057603 17 1 0.000013912 -0.000081653 0.000029463 18 1 -0.000060834 0.000251843 0.000110818 19 1 0.000014735 0.000072285 -0.000068339 20 1 -0.000054300 0.000086539 -0.000044896 21 1 0.000026447 -0.000005430 0.000023396 22 1 -0.000018166 0.000038793 -0.000135886 23 8 0.000211647 -0.000203157 0.000201396 24 6 -0.000092209 -0.000059625 -0.000140023 25 6 -0.000016418 -0.000025610 0.000020545 26 1 -0.000029650 -0.000010458 0.000003652 27 1 0.000006422 -0.000039612 0.000026284 28 1 0.000023395 0.000091389 0.000016658 29 6 -0.000002926 0.000037198 0.000040232 30 1 0.000022295 -0.000020396 0.000055145 31 1 -0.000011343 -0.000003009 -0.000045498 32 1 -0.000038273 0.000085940 -0.000007991 33 6 -0.000018576 0.000064471 0.000037397 34 1 -0.000053323 -0.000094534 0.000040605 35 1 -0.000040176 0.000095251 0.000069726 36 1 0.000050153 0.000022119 -0.000031666 37 35 -0.000025639 -0.000268476 -0.000187282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901030 RMS 0.000173243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001010220 RMS 0.000092777 Search for a saddle point. Step number 64 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 58 59 60 61 62 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 --- -0.03051 -0.00053 0.00153 0.00215 0.00284 Eigenvalues --- 0.00394 0.00426 0.00473 0.00704 0.00799 Eigenvalues --- 0.01549 0.01930 0.01992 0.02813 0.03053 Eigenvalues --- 0.03352 0.03460 0.03686 0.03860 0.03995 Eigenvalues --- 0.04031 0.04134 0.04193 0.04484 0.04550 Eigenvalues --- 0.04584 0.04611 0.04662 0.04719 0.04725 Eigenvalues --- 0.04838 0.04862 0.04900 0.05377 0.06041 Eigenvalues --- 0.06406 0.06642 0.06797 0.07025 0.07201 Eigenvalues --- 0.07496 0.07591 0.07784 0.08678 0.09810 Eigenvalues --- 0.10056 0.11322 0.11489 0.11775 0.11977 Eigenvalues --- 0.12311 0.12418 0.12491 0.12526 0.12887 Eigenvalues --- 0.13345 0.13596 0.13652 0.14237 0.14451 Eigenvalues --- 0.14600 0.15577 0.16127 0.16347 0.17447 Eigenvalues --- 0.17722 0.17972 0.18751 0.20251 0.22021 Eigenvalues --- 0.22878 0.24313 0.24530 0.25740 0.27881 Eigenvalues --- 0.28467 0.29559 0.31390 0.31948 0.32302 Eigenvalues --- 0.32467 0.32636 0.32705 0.32747 0.32934 Eigenvalues --- 0.33040 0.33123 0.33186 0.33277 0.33331 Eigenvalues --- 0.33440 0.33476 0.33573 0.33637 0.33816 Eigenvalues --- 0.33887 0.33963 0.34063 0.34228 0.34307 Eigenvalues --- 0.34481 0.38627 0.44554 0.71161 1.58983 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A36 R14 1 -0.71719 0.40289 0.39347 -0.11425 -0.10323 D62 D61 D52 D38 D54 1 -0.09667 -0.08969 -0.08712 -0.08669 -0.08472 RFO step: Lambda0=3.118277151D-08 Lambda=-5.36539454D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13937184 RMS(Int)= 0.00814139 Iteration 2 RMS(Cart)= 0.01055685 RMS(Int)= 0.00044903 Iteration 3 RMS(Cart)= 0.00007082 RMS(Int)= 0.00044754 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89737 -0.00002 0.00000 0.00003 0.00003 2.89739 R2 2.89983 -0.00004 0.00000 -0.00195 -0.00195 2.89788 R3 2.07401 0.00007 0.00000 0.00027 0.00027 2.07428 R4 2.08137 -0.00000 0.00000 -0.00017 -0.00017 2.08120 R5 2.89628 -0.00001 0.00000 -0.00010 -0.00010 2.89617 R6 2.07855 -0.00000 0.00000 0.00007 0.00007 2.07862 R7 2.07880 0.00000 0.00000 -0.00012 -0.00012 2.07868 R8 2.07242 -0.00000 0.00000 0.00002 0.00002 2.07244 R9 2.07372 0.00000 0.00000 -0.00005 -0.00005 2.07367 R10 2.07344 -0.00000 0.00000 -0.00003 -0.00003 2.07341 R11 2.08250 -0.00001 0.00000 0.00021 0.00021 2.08271 R12 2.07793 0.00000 0.00000 0.00113 0.00113 2.07906 R13 2.89133 -0.00001 0.00000 -0.00112 -0.00112 2.89021 R14 2.72325 -0.00006 0.00000 -0.00065 -0.00065 2.72260 R15 2.07481 -0.00000 0.00000 -0.00009 -0.00009 2.07473 R16 2.37310 -0.00008 0.00000 -0.00192 -0.00191 2.37119 R17 2.05532 -0.00001 0.00000 -0.00109 -0.00109 2.05423 R18 2.85281 -0.00101 0.00000 -0.00065 -0.00130 2.85151 R19 4.49519 0.00011 0.00000 0.01524 0.01617 4.51136 R20 2.07919 0.00004 0.00000 -0.00086 -0.00086 2.07833 R21 2.06377 -0.00001 0.00000 0.00050 0.00050 2.06426 R22 2.06500 -0.00001 0.00000 0.00118 0.00211 2.06711 R23 5.98085 0.00013 0.00000 -0.18262 -0.18335 5.79750 R24 2.76455 -0.00011 0.00000 0.01314 0.01314 2.77768 R25 2.61783 0.00012 0.00000 0.00145 0.00145 2.61928 R26 2.93276 0.00004 0.00000 0.00023 0.00023 2.93299 R27 2.93167 0.00002 0.00000 -0.00054 -0.00054 2.93113 R28 2.93431 -0.00002 0.00000 -0.00135 -0.00135 2.93297 R29 2.07766 -0.00000 0.00000 -0.00023 -0.00023 2.07743 R30 2.07370 0.00002 0.00000 0.00138 0.00138 2.07508 R31 2.07327 0.00001 0.00000 0.00090 0.00090 2.07417 R32 2.07361 -0.00003 0.00000 0.00001 0.00001 2.07363 R33 2.07793 -0.00000 0.00000 -0.00009 -0.00009 2.07784 R34 2.07401 -0.00005 0.00000 -0.00114 -0.00114 2.07287 R35 2.07396 -0.00001 0.00000 -0.00113 -0.00113 2.07283 R36 2.07422 -0.00000 0.00000 0.00050 0.00050 2.07472 R37 2.07806 0.00000 0.00000 0.00009 0.00009 2.07815 A1 1.98357 0.00001 0.00000 -0.00397 -0.00398 1.97960 A2 1.92817 0.00002 0.00000 0.00542 0.00539 1.93356 A3 1.90375 -0.00002 0.00000 0.00303 0.00303 1.90678 A4 1.88476 -0.00003 0.00000 -0.00758 -0.00757 1.87719 A5 1.90435 -0.00000 0.00000 0.00359 0.00360 1.90795 A6 1.85473 0.00002 0.00000 -0.00031 -0.00032 1.85441 A7 1.97745 -0.00001 0.00000 0.00218 0.00218 1.97963 A8 1.90604 0.00000 0.00000 -0.00016 -0.00016 1.90587 A9 1.91012 0.00000 0.00000 -0.00059 -0.00060 1.90952 A10 1.90764 0.00001 0.00000 -0.00170 -0.00170 1.90594 A11 1.90906 -0.00000 0.00000 0.00085 0.00085 1.90991 A12 1.84914 -0.00000 0.00000 -0.00078 -0.00078 1.84836 A13 1.94784 -0.00000 0.00000 -0.00056 -0.00056 1.94728 A14 1.93971 -0.00001 0.00000 -0.00003 -0.00003 1.93968 A15 1.93833 -0.00000 0.00000 0.00045 0.00045 1.93879 A16 1.87932 0.00000 0.00000 0.00026 0.00026 1.87958 A17 1.88021 0.00001 0.00000 -0.00001 -0.00001 1.88020 A18 1.87531 0.00000 0.00000 -0.00010 -0.00010 1.87521 A19 1.92027 0.00004 0.00000 0.00526 0.00524 1.92550 A20 1.89686 -0.00001 0.00000 -0.00575 -0.00574 1.89112 A21 1.95791 -0.00003 0.00000 0.00343 0.00341 1.96131 A22 1.85640 -0.00001 0.00000 -0.00136 -0.00134 1.85506 A23 1.90999 -0.00002 0.00000 0.00252 0.00249 1.91247 A24 1.91965 0.00003 0.00000 -0.00442 -0.00442 1.91523 A25 2.07019 0.00000 0.00000 -0.00441 -0.00446 2.06573 A26 1.93548 -0.00004 0.00000 0.00257 0.00265 1.93813 A27 1.85862 0.00009 0.00000 0.01134 0.01134 1.86996 A28 1.93267 0.00003 0.00000 0.00457 0.00454 1.93722 A29 1.87051 -0.00005 0.00000 -0.00535 -0.00532 1.86519 A30 1.76840 -0.00005 0.00000 -0.00976 -0.00977 1.75863 A31 1.99912 0.00006 0.00000 0.00317 0.00298 2.00210 A32 2.11139 -0.00006 0.00000 -0.00467 -0.00541 2.10598 A33 1.92099 -0.00006 0.00000 0.00732 0.00867 1.92966 A34 1.98441 -0.00003 0.00000 0.00859 0.00953 1.99393 A35 1.60374 -0.00009 0.00000 -0.00882 -0.00919 1.59455 A36 1.74852 0.00018 0.00000 -0.00893 -0.00987 1.73866 A37 1.89262 -0.00005 0.00000 0.00275 0.00415 1.89677 A38 1.94732 -0.00007 0.00000 -0.00327 -0.00429 1.94303 A39 1.95294 0.00017 0.00000 -0.00137 -0.00215 1.95079 A40 1.88957 0.00003 0.00000 0.00339 0.00330 1.89287 A41 1.88241 -0.00003 0.00000 -0.00109 -0.00152 1.88089 A42 1.89687 -0.00005 0.00000 -0.00016 0.00078 1.89765 A43 1.27691 -0.00013 0.00000 0.07983 0.07938 1.35629 A44 2.08746 -0.00025 0.00000 0.01105 0.01105 2.09850 A45 1.95952 0.00009 0.00000 0.00034 0.00034 1.95986 A46 1.89061 0.00001 0.00000 -0.00165 -0.00165 1.88896 A47 1.93999 -0.00005 0.00000 -0.00021 -0.00021 1.93978 A48 1.88579 -0.00003 0.00000 0.00329 0.00329 1.88909 A49 1.89473 -0.00006 0.00000 -0.00231 -0.00231 1.89242 A50 1.89131 0.00003 0.00000 0.00069 0.00069 1.89200 A51 1.97010 -0.00001 0.00000 0.00129 0.00128 1.97138 A52 1.92754 -0.00001 0.00000 -0.00495 -0.00495 1.92260 A53 1.91587 0.00005 0.00000 0.00340 0.00339 1.91927 A54 1.88136 0.00001 0.00000 0.00108 0.00108 1.88244 A55 1.88823 -0.00003 0.00000 0.00003 0.00003 1.88825 A56 1.87793 0.00000 0.00000 -0.00091 -0.00090 1.87703 A57 1.91706 -0.00000 0.00000 0.00465 0.00465 1.92171 A58 1.97123 -0.00001 0.00000 0.00117 0.00116 1.97239 A59 1.91558 0.00005 0.00000 -0.00457 -0.00457 1.91101 A60 1.88897 -0.00000 0.00000 -0.00094 -0.00095 1.88803 A61 1.87917 -0.00002 0.00000 -0.00222 -0.00221 1.87696 A62 1.88932 -0.00002 0.00000 0.00174 0.00174 1.89106 A63 1.91578 0.00000 0.00000 -0.00451 -0.00451 1.91127 A64 1.92323 -0.00001 0.00000 0.00236 0.00236 1.92559 A65 1.97438 -0.00001 0.00000 0.00133 0.00133 1.97571 A66 1.87799 0.00000 0.00000 0.00051 0.00052 1.87851 A67 1.88751 0.00002 0.00000 0.00200 0.00200 1.88951 A68 1.88203 -0.00001 0.00000 -0.00167 -0.00167 1.88036 A69 0.75441 -0.00017 0.00000 0.02638 0.02560 0.78002 A70 2.90030 0.00018 0.00000 0.01072 0.01073 2.91103 A71 2.93223 -0.00013 0.00000 -0.02881 -0.02878 2.90345 D1 -3.14127 -0.00004 0.00000 -0.00312 -0.00311 3.13880 D2 -1.01057 -0.00003 0.00000 -0.00393 -0.00393 -1.01450 D3 1.00641 -0.00003 0.00000 -0.00529 -0.00528 1.00112 D4 -1.01963 -0.00006 0.00000 -0.01176 -0.01177 -1.03140 D5 1.11107 -0.00005 0.00000 -0.01257 -0.01258 1.09849 D6 3.12805 -0.00005 0.00000 -0.01393 -0.01394 3.11411 D7 1.01293 -0.00003 0.00000 -0.00725 -0.00724 1.00569 D8 -3.13955 -0.00002 0.00000 -0.00806 -0.00805 3.13558 D9 -1.12257 -0.00002 0.00000 -0.00942 -0.00941 -1.13198 D10 -1.08350 -0.00002 0.00000 0.09469 0.09471 -0.98879 D11 0.94264 -0.00001 0.00000 0.09270 0.09271 1.03534 D12 3.06911 0.00001 0.00000 0.08539 0.08539 -3.12868 D13 3.05403 -0.00003 0.00000 0.09596 0.09596 -3.13319 D14 -1.20301 -0.00002 0.00000 0.09397 0.09396 -1.10906 D15 0.92346 -0.00000 0.00000 0.08666 0.08664 1.01010 D16 1.04514 -0.00003 0.00000 0.09851 0.09852 1.14367 D17 3.07128 -0.00003 0.00000 0.09652 0.09652 -3.11539 D18 -1.08543 -0.00001 0.00000 0.08921 0.08920 -0.99623 D19 3.13054 0.00002 0.00000 0.02595 0.02595 -3.12669 D20 -1.05449 0.00002 0.00000 0.02588 0.02588 -1.02862 D21 1.03220 0.00002 0.00000 0.02603 0.02603 1.05824 D22 1.00074 0.00002 0.00000 0.02591 0.02591 1.02664 D23 3.09888 0.00001 0.00000 0.02584 0.02584 3.12472 D24 -1.09760 0.00001 0.00000 0.02599 0.02599 -1.07161 D25 -1.01655 0.00001 0.00000 0.02731 0.02732 -0.98923 D26 1.08160 0.00001 0.00000 0.02724 0.02724 1.10884 D27 -3.11489 0.00001 0.00000 0.02740 0.02740 -3.08749 D28 3.12528 -0.00001 0.00000 0.06059 0.06060 -3.09731 D29 0.86009 -0.00002 0.00000 0.05536 0.05538 0.91547 D30 -1.04931 0.00001 0.00000 0.05977 0.05974 -0.98957 D31 0.98886 -0.00002 0.00000 0.04978 0.04979 1.03865 D32 -1.27633 -0.00003 0.00000 0.04456 0.04457 -1.23176 D33 3.09746 -0.00000 0.00000 0.04896 0.04893 -3.13679 D34 -1.04450 -0.00001 0.00000 0.05250 0.05251 -0.99199 D35 2.97349 -0.00002 0.00000 0.04728 0.04730 3.02079 D36 1.06410 0.00001 0.00000 0.05168 0.05166 1.11575 D37 -2.97042 0.00006 0.00000 -0.00312 -0.00306 -2.97347 D38 0.83218 0.00010 0.00000 -0.01742 -0.01781 0.81437 D39 -1.19282 -0.00005 0.00000 -0.00820 -0.00793 -1.20075 D40 -0.70395 0.00003 0.00000 0.00120 0.00129 -0.70265 D41 3.09865 0.00008 0.00000 -0.01310 -0.01346 3.08519 D42 1.07365 -0.00007 0.00000 -0.00389 -0.00358 1.07007 D43 1.21025 -0.00004 0.00000 -0.01080 -0.01072 1.19953 D44 -1.27034 0.00001 0.00000 -0.02510 -0.02548 -1.29582 D45 2.98784 -0.00014 0.00000 -0.01589 -0.01559 2.97225 D46 -1.62104 -0.00018 0.00000 -0.12280 -0.12298 -1.74402 D47 0.67554 -0.00007 0.00000 -0.11299 -0.11296 0.56258 D48 2.69641 -0.00015 0.00000 -0.12278 -0.12263 2.57378 D49 1.10882 0.00004 0.00000 -0.12920 -0.12897 0.97986 D50 -3.09483 0.00000 0.00000 -0.12524 -0.12485 3.06351 D51 -0.96526 0.00000 0.00000 -0.12878 -0.12846 -1.09372 D52 -1.37686 0.00005 0.00000 -0.14156 -0.14142 -1.51828 D53 0.70267 0.00002 0.00000 -0.13760 -0.13730 0.56537 D54 2.83224 0.00002 0.00000 -0.14115 -0.14091 2.69133 D55 -3.06331 0.00007 0.00000 -0.12957 -0.12869 3.09119 D56 -0.98377 0.00004 0.00000 -0.12560 -0.12457 -1.10834 D57 1.14579 0.00004 0.00000 -0.12915 -0.12818 1.01761 D58 1.80219 -0.00004 0.00000 0.01868 0.02013 1.82232 D59 -2.43843 -0.00003 0.00000 0.01999 0.02134 -2.41709 D60 -0.44025 -0.00005 0.00000 0.02585 0.02808 -0.41217 D61 -0.78121 -0.00003 0.00000 0.04669 0.04955 -0.73166 D62 -2.86132 -0.00005 0.00000 0.04483 0.04669 -2.81463 D63 1.37701 -0.00004 0.00000 0.04150 0.04320 1.42022 D64 0.65031 -0.00018 0.00000 -0.05950 -0.05879 0.59152 D65 0.98002 0.00013 0.00000 0.11810 0.11810 1.09812 D66 3.06097 0.00015 0.00000 0.12131 0.12131 -3.10090 D67 -1.14618 0.00017 0.00000 0.12100 0.12100 -1.02518 D68 3.07964 0.00006 0.00000 0.05220 0.05220 3.13184 D69 -1.09612 0.00006 0.00000 0.05094 0.05094 -1.04518 D70 0.97171 0.00008 0.00000 0.04890 0.04890 1.02060 D71 0.99586 0.00001 0.00000 0.05189 0.05189 1.04775 D72 3.10329 0.00000 0.00000 0.05062 0.05062 -3.12928 D73 -1.11207 0.00003 0.00000 0.04858 0.04858 -1.06349 D74 -1.05174 0.00002 0.00000 0.05052 0.05052 -1.00122 D75 1.05568 0.00001 0.00000 0.04926 0.04926 1.10494 D76 3.12351 0.00004 0.00000 0.04722 0.04722 -3.11245 D77 1.02704 -0.00008 0.00000 0.10234 0.10233 1.12937 D78 3.13752 -0.00009 0.00000 0.10522 0.10523 -3.04043 D79 -1.03578 -0.00009 0.00000 0.10499 0.10500 -0.93078 D80 -3.12931 0.00002 0.00000 0.10373 0.10372 -3.02559 D81 -1.01882 0.00001 0.00000 0.10661 0.10661 -0.91221 D82 1.09106 0.00001 0.00000 0.10638 0.10638 1.19744 D83 -1.07950 -0.00004 0.00000 0.10315 0.10315 -0.97636 D84 1.03099 -0.00005 0.00000 0.10604 0.10604 1.13703 D85 3.14087 -0.00005 0.00000 0.10581 0.10581 -3.03651 D86 -0.99326 0.00008 0.00000 0.06166 0.06166 -0.93160 D87 1.07196 0.00008 0.00000 0.06096 0.06096 1.13292 D88 -3.10309 0.00006 0.00000 0.06142 0.06142 -3.04167 D89 3.12643 0.00005 0.00000 0.06297 0.06297 -3.09379 D90 -1.09154 0.00004 0.00000 0.06227 0.06227 -1.02927 D91 1.01659 0.00002 0.00000 0.06273 0.06273 1.07933 D92 1.08235 0.00009 0.00000 0.05995 0.05995 1.14230 D93 -3.13562 0.00009 0.00000 0.05925 0.05925 -3.07637 D94 -1.02748 0.00007 0.00000 0.05971 0.05971 -0.96778 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.524494 0.001800 NO RMS Displacement 0.139814 0.001200 NO Predicted change in Energy=-1.840509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223243 -0.061473 -0.188432 2 6 0 0.601601 -0.281954 1.280936 3 6 0 2.112796 -0.243892 1.533269 4 1 0 2.349756 -0.419643 2.589528 5 1 0 2.631895 -1.009688 0.943149 6 1 0 2.535288 0.729298 1.253538 7 1 0 0.112113 0.484696 1.899449 8 1 0 0.197948 -1.246875 1.621482 9 6 0 -1.288642 -0.103444 -0.441493 10 1 0 -1.708887 -1.060364 -0.091673 11 1 0 -1.763349 0.682146 0.165078 12 6 0 -1.637975 0.101021 -1.916390 13 6 0 -3.028556 0.140733 -2.291135 14 1 0 -3.211153 0.123064 -3.362595 15 6 0 -4.012974 0.974597 -1.508494 16 1 0 -3.656962 2.015026 -1.490192 17 1 0 -5.003486 0.956123 -1.968708 18 1 0 -4.100479 0.633481 -0.472866 19 1 0 -1.078407 -0.595587 -2.554358 20 1 0 0.591620 0.909452 -0.544046 21 1 0 0.717869 -0.824921 -0.809240 22 1 0 -1.134945 1.195700 -2.267259 23 8 0 -0.144862 2.207958 -2.661766 24 6 0 -0.519850 3.535442 -2.797207 25 6 0 -1.011120 4.147978 -1.458408 26 1 0 -1.302210 5.203982 -1.551390 27 1 0 -1.880087 3.590926 -1.083745 28 1 0 -0.220204 4.076031 -0.700773 29 6 0 0.715466 4.342199 -3.275750 30 1 0 1.016768 4.011687 -4.277789 31 1 0 0.533183 5.425912 -3.312410 32 1 0 1.558502 4.156520 -2.598967 33 6 0 -1.647208 3.693837 -3.852131 34 1 0 -1.337318 3.222658 -4.792945 35 1 0 -2.561023 3.188868 -3.512536 36 1 0 -1.901820 4.743312 -4.059836 37 35 0 -4.029732 -2.010402 -2.027505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533235 0.000000 3 C 2.562800 1.532590 0.000000 4 H 3.516732 2.188016 1.096686 0.000000 5 H 2.825100 2.183068 1.097337 1.771530 0.000000 6 H 2.837279 2.182321 1.097200 1.771823 1.769109 7 H 2.160995 1.099959 2.160477 2.510196 3.081719 8 H 2.163702 1.099991 2.163423 2.500340 2.537812 9 C 1.533492 2.563523 3.935632 4.746052 4.255481 10 H 2.177216 2.797916 4.232295 4.906316 4.462713 11 H 2.150462 2.787045 4.213549 4.899952 4.773454 12 C 2.544872 3.922406 5.107583 6.039568 5.257606 13 C 3.877685 5.110420 6.419307 7.284307 6.620027 14 H 4.680218 6.021920 7.242139 8.163700 7.346003 15 C 4.556483 5.536619 6.947093 7.695584 7.355421 16 H 4.589380 5.575897 6.894500 7.658484 7.390518 17 H 5.614586 6.596213 8.021555 8.760160 8.404901 18 H 4.388443 5.101314 6.587803 7.217538 7.073185 19 H 2.752667 4.198842 5.197707 6.184077 5.115698 20 H 1.097661 2.179474 2.821244 3.831033 3.171366 21 H 1.101322 2.162675 2.787609 3.791955 2.601634 22 H 2.783286 4.217670 5.202332 6.191998 5.418444 23 O 3.376862 4.722475 5.357883 6.379928 5.573063 24 C 4.505074 5.697492 6.321963 7.272843 6.676972 25 C 4.566834 5.452446 6.164211 6.967383 6.755779 26 H 5.648865 6.460809 7.131389 7.880939 7.765925 27 H 4.308782 5.172010 6.123537 6.889787 6.755140 28 H 4.192622 4.857424 5.394030 6.135295 6.058174 29 C 5.400569 6.493007 6.790540 7.729652 7.079160 30 H 5.826075 7.036131 7.285576 8.280916 7.421659 31 H 6.321922 7.326885 7.623809 8.503135 7.995706 32 H 5.038359 5.972383 6.061868 6.963320 6.355192 33 C 5.569886 6.871131 7.658060 8.625045 7.964206 34 H 5.867061 7.275558 7.996327 9.020076 8.159055 35 H 5.419089 6.710154 7.686909 8.623936 8.027913 36 H 6.526072 7.748823 8.501304 9.431120 8.870255 37 Br 5.026759 5.948325 7.316442 8.034014 7.362302 6 7 8 9 10 6 H 0.000000 7 H 2.519684 0.000000 8 H 3.082823 1.755839 0.000000 9 C 4.264860 2.790705 2.788055 0.000000 10 H 4.798490 3.109312 2.570157 1.102123 0.000000 11 H 4.434552 2.562107 3.112703 1.100194 1.762166 12 C 5.278191 4.215524 4.207610 1.529432 2.164125 13 C 6.623253 5.248153 5.257790 2.551097 2.832277 14 H 7.395796 6.234099 6.191908 3.504310 3.788962 15 C 7.111169 5.373120 5.697680 3.118116 3.384858 16 H 6.893846 5.295045 5.931512 3.346135 3.899855 17 H 8.201672 6.430726 6.693099 4.153929 4.294632 18 H 6.857336 4.836936 5.137948 2.906968 2.955356 19 H 5.414257 4.735055 4.414850 2.179588 2.584248 20 H 2.653603 2.526067 3.081272 2.138192 3.062213 21 H 3.158111 3.069045 2.521264 2.163760 2.541551 22 H 5.107264 4.407055 4.781745 2.246068 3.186284 23 O 4.969833 4.882658 5.513583 3.403002 4.442238 24 C 5.798004 5.636045 6.550618 4.402490 5.463987 25 C 5.623080 5.094751 6.328665 4.380151 5.429702 26 H 6.528155 6.015003 7.343782 5.422252 6.445012 27 H 5.757373 4.745205 5.919527 3.796137 4.758993 28 H 4.755280 4.446265 5.822460 4.321666 5.382354 29 C 6.072829 6.482827 7.449057 5.640319 6.723356 30 H 6.608748 7.170518 7.945082 6.079999 7.118880 31 H 6.849415 7.194191 8.305525 6.491147 7.581015 32 H 5.248024 5.984152 6.989991 5.559516 6.646671 33 C 7.235304 6.817219 7.601031 5.116675 6.061953 34 H 7.600913 7.374648 7.967348 5.477267 6.370581 35 H 7.398468 6.614211 7.324335 4.678630 5.521269 36 H 8.002011 7.596368 8.518728 6.079427 7.033220 37 Br 7.833945 6.229074 5.636609 3.696687 3.168019 11 12 13 14 15 11 H 0.000000 12 C 2.164702 0.000000 13 C 2.815468 1.440738 0.000000 14 H 3.853983 2.137027 1.087051 0.000000 15 C 2.819074 2.563228 1.508952 2.192195 0.000000 16 H 2.846446 2.814492 2.132927 2.698918 1.099805 17 H 3.889292 3.472837 2.160826 2.418546 1.092361 18 H 2.423121 2.903653 2.167469 3.066261 1.093865 19 H 3.081733 1.097899 2.101079 2.391299 3.488696 20 H 2.469900 2.740070 4.092545 4.798303 4.704965 21 H 3.062188 2.762816 4.142970 4.780744 5.109609 22 H 2.564155 1.254779 2.167785 2.580882 2.984571 23 O 3.597034 2.687779 3.567419 3.773604 4.220605 24 C 4.296827 3.717699 4.251325 4.382591 4.518919 25 C 3.900455 4.120747 4.563058 4.966489 4.368522 26 H 4.858591 5.127004 5.400369 5.721910 5.023721 27 H 3.167678 3.596019 3.831527 4.357862 3.402174 28 H 3.827460 4.391868 5.089466 5.626458 4.965522 29 C 5.601768 5.037274 5.713097 5.764284 6.068120 30 H 6.209184 5.283670 5.941021 5.816725 6.495477 31 H 6.314293 5.917538 6.454619 6.491746 6.613309 32 H 5.544900 5.208689 6.104294 6.292973 6.508080 33 C 5.022125 4.081115 4.119391 3.928866 4.299273 34 H 5.587280 4.255535 4.314812 3.894180 4.795887 35 H 4.521591 3.596456 3.316856 3.137564 3.320744 36 H 5.861923 5.120042 5.057823 4.852544 5.016924 37 Br 4.146532 3.192328 2.387307 2.646547 3.029831 16 17 18 19 20 16 H 0.000000 17 H 1.778589 0.000000 18 H 1.772096 1.776812 0.000000 19 H 3.820562 4.261107 3.869901 0.000000 20 H 4.490873 5.773825 4.700747 3.015873 0.000000 21 H 5.260052 6.103310 5.045450 2.514884 1.759067 22 H 2.763277 3.887434 3.511457 1.815030 2.456100 23 O 3.707378 5.064943 4.787187 2.956841 2.590996 24 C 3.723094 5.238539 5.161864 4.175687 3.634271 25 C 3.398673 5.136860 4.781958 4.868988 3.727316 26 H 3.964598 5.649593 5.466534 5.889909 4.800450 27 H 2.409552 4.181024 3.748305 4.509133 3.686586 28 H 4.084389 5.849895 5.192266 5.098657 3.272742 29 C 5.265176 6.773498 6.693584 5.302840 4.388769 30 H 5.796646 7.135249 7.216365 5.346676 4.872930 31 H 5.701924 7.241495 7.245773 6.279356 5.297703 32 H 5.745993 7.327991 6.996869 5.434869 3.962450 33 C 3.526510 4.723024 5.177233 4.517400 4.869146 34 H 4.212755 5.153085 5.744735 4.433655 5.208154 35 H 2.582414 3.651600 4.259051 4.175926 4.893550 36 H 4.138494 5.323152 5.881425 5.607879 5.768579 37 Br 4.078202 3.122806 3.067902 3.315056 5.664194 21 22 23 24 25 21 H 0.000000 22 H 3.105101 0.000000 23 O 3.657119 1.469886 0.000000 24 C 4.949418 2.476606 1.386064 0.000000 25 C 5.304767 3.063579 2.441751 1.552072 0.000000 26 H 6.401498 4.075140 3.398315 2.224448 1.099328 27 H 5.130735 2.773634 2.722821 2.188441 1.098082 28 H 4.991100 3.403958 2.709403 2.185648 1.097604 29 C 5.725628 3.787021 2.381622 1.551085 2.514269 30 H 5.959274 4.074540 2.685955 2.186350 3.475602 31 H 6.735940 4.665799 3.352358 2.224452 2.730441 32 H 5.359529 4.016359 2.588877 2.178206 2.811388 33 C 5.939020 3.002486 2.425252 1.552060 2.518087 34 H 6.039586 3.244781 2.644521 2.179234 3.475883 35 H 5.845464 2.749024 2.742960 2.190479 2.746185 36 H 6.959480 4.048083 3.386668 2.227784 2.813396 37 Br 5.042743 4.326242 5.769668 6.608184 6.881972 26 27 28 29 30 26 H 0.000000 27 H 1.776115 0.000000 28 H 1.779483 1.771217 0.000000 29 C 2.790538 3.479396 2.752604 0.000000 30 H 3.772596 4.332520 3.785404 1.097316 0.000000 31 H 2.553255 3.762711 3.034867 1.099548 1.779282 32 H 3.221532 3.799959 2.602578 1.096915 1.769998 33 C 2.773620 2.780070 3.480442 2.516906 2.716429 34 H 3.799284 3.766748 4.326900 2.787324 2.535681 35 H 3.080809 2.554281 3.764639 3.481611 3.750098 36 H 2.619933 3.191486 3.815285 2.761497 3.016776 37 Br 7.727444 6.073428 7.301876 8.026864 8.172912 31 32 33 34 35 31 H 0.000000 32 H 1.780909 0.000000 33 C 2.836457 3.472906 0.000000 34 H 3.247320 3.751188 1.096892 0.000000 35 H 3.823418 4.329139 1.097896 1.771452 0.000000 36 H 2.637011 3.801617 1.099712 1.780028 1.774931 37 Br 8.818726 8.341813 6.445465 6.502435 5.603109 36 37 36 H 0.000000 37 Br 7.366887 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541410 2.360303 -0.281453 2 6 0 -0.540059 3.693082 0.476510 3 6 0 -1.493860 4.734040 -0.119729 4 1 0 -1.457686 5.678960 0.435733 5 1 0 -1.239070 4.951511 -1.164686 6 1 0 -2.530651 4.375445 -0.101807 7 1 0 -0.812628 3.512219 1.526703 8 1 0 0.481173 4.101343 0.496177 9 6 0 0.415854 1.320089 0.312853 10 1 0 1.441463 1.721715 0.351548 11 1 0 0.118776 1.131570 1.355269 12 6 0 0.408883 0.007187 -0.471623 13 6 0 1.221866 -1.081106 0.008379 14 1 0 1.303193 -1.923097 -0.674349 15 6 0 1.209627 -1.465471 1.467506 16 1 0 0.173841 -1.684650 1.765296 17 1 0 1.817204 -2.354912 1.649160 18 1 0 1.575355 -0.654365 2.103817 19 1 0 0.582324 0.185868 -1.540910 20 1 0 -1.546176 1.918466 -0.290678 21 1 0 -0.274629 2.541221 -1.334547 22 1 0 -0.776065 -0.405059 -0.492141 23 8 0 -2.199426 -0.528435 -0.837668 24 6 0 -3.014866 -1.402205 -0.135702 25 6 0 -3.134839 -1.019585 1.363677 26 1 0 -3.787349 -1.700220 1.928911 27 1 0 -2.144407 -1.031637 1.837685 28 1 0 -3.535399 -0.002228 1.459971 29 6 0 -4.432217 -1.353859 -0.763909 30 1 0 -4.401753 -1.733058 -1.793172 31 1 0 -5.171374 -1.943642 -0.202832 32 1 0 -4.779203 -0.314075 -0.804785 33 6 0 -2.486672 -2.858596 -0.229647 34 1 0 -2.348546 -3.130890 -1.283188 35 1 0 -1.510858 -2.943149 0.266352 36 1 0 -3.161488 -3.594720 0.230908 37 35 0 3.540158 -0.573669 -0.250979 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4873968 0.2630508 0.1853886 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1128.7833241709 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999942 0.004892 0.000913 0.009566 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= 20813868. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2626. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1754 320. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2626. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1567 117. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -3080.64280128 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0068 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 -0.000473735 0.000412864 0.000467206 2 6 0.000169993 0.000469329 0.000049680 3 6 0.000027496 0.000023497 -0.000096694 4 1 0.000023848 0.000054855 -0.000017901 5 1 -0.000002690 -0.000084577 0.000038311 6 1 -0.000004702 -0.000038101 -0.000082059 7 1 -0.000094789 -0.000032781 0.000052753 8 1 0.000106205 -0.000070941 -0.000178526 9 6 -0.000288536 0.001479163 -0.000056739 10 1 -0.000023183 -0.000073681 -0.000465218 11 1 -0.000128752 -0.000450218 0.000128108 12 6 -0.000373008 -0.000535247 -0.000148534 13 6 -0.000141918 -0.000115126 0.000875678 14 1 0.000170084 0.000442646 -0.000066258 15 6 0.000350852 -0.000406631 0.000078565 16 1 -0.000214862 0.000449141 -0.000345966 17 1 -0.000348202 -0.000158867 0.000672844 18 1 0.000159063 0.000863238 -0.000611969 19 1 -0.000115987 -0.000151395 0.000064830 20 1 0.001170062 -0.000461423 -0.000002762 21 1 -0.000030376 -0.000168230 0.000307987 22 1 0.000023608 -0.000012310 -0.000611674 23 8 -0.000001411 0.000424044 0.001190091 24 6 -0.000571675 -0.000786806 -0.000428438 25 6 0.000217398 -0.001378190 0.000393737 26 1 0.000131449 0.000072142 0.000024756 27 1 0.000011635 0.000067824 -0.000049313 28 1 0.000205353 -0.000068581 -0.000144603 29 6 0.000056619 0.000166730 -0.000097299 30 1 0.000158942 -0.000362192 -0.000077248 31 1 -0.000147448 -0.000018887 -0.000437322 32 1 -0.000296121 0.000232823 0.000419449 33 6 -0.000440997 0.000112897 -0.000030783 34 1 0.000063845 0.000175305 -0.000218407 35 1 0.000033021 0.000066343 -0.000150810 36 1 0.000009218 0.000023430 0.000114935 37 35 0.000609699 -0.000162086 -0.000560409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001479163 RMS 0.000384367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003251528 RMS 0.000455329 Search for a saddle point. Step number 65 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 54 59 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 --- -0.03054 0.00105 0.00155 0.00203 0.00315 Eigenvalues --- 0.00391 0.00423 0.00503 0.00706 0.00783 Eigenvalues --- 0.01548 0.01930 0.01992 0.02814 0.03052 Eigenvalues --- 0.03359 0.03469 0.03697 0.03865 0.03997 Eigenvalues --- 0.04032 0.04136 0.04195 0.04481 0.04549 Eigenvalues --- 0.04584 0.04612 0.04663 0.04719 0.04725 Eigenvalues --- 0.04839 0.04863 0.04899 0.05394 0.06048 Eigenvalues --- 0.06420 0.06659 0.06809 0.07030 0.07201 Eigenvalues --- 0.07498 0.07594 0.07785 0.08686 0.09814 Eigenvalues --- 0.10065 0.11323 0.11493 0.11776 0.11978 Eigenvalues --- 0.12311 0.12433 0.12492 0.12540 0.12942 Eigenvalues --- 0.13346 0.13597 0.13654 0.14238 0.14453 Eigenvalues --- 0.14600 0.15602 0.16127 0.16353 0.17453 Eigenvalues --- 0.17733 0.17994 0.18757 0.20257 0.22027 Eigenvalues --- 0.22878 0.24313 0.24530 0.25740 0.27883 Eigenvalues --- 0.28467 0.29559 0.31392 0.31950 0.32302 Eigenvalues --- 0.32468 0.32639 0.32706 0.32747 0.32934 Eigenvalues --- 0.33046 0.33129 0.33250 0.33311 0.33335 Eigenvalues --- 0.33441 0.33485 0.33627 0.33659 0.33818 Eigenvalues --- 0.33936 0.34057 0.34077 0.34233 0.34346 Eigenvalues --- 0.34481 0.38628 0.44561 0.71280 1.58980 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A36 R14 1 0.71681 -0.40278 -0.39657 0.11405 0.10328 D62 D52 D38 D53 D54 1 0.09348 0.08816 0.08665 0.08649 0.08635 RFO step: Lambda0=9.875419669D-07 Lambda=-9.52072994D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09148491 RMS(Int)= 0.00389132 Iteration 2 RMS(Cart)= 0.00521421 RMS(Int)= 0.00016476 Iteration 3 RMS(Cart)= 0.00001681 RMS(Int)= 0.00016458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89739 -0.00023 0.00000 -0.00014 -0.00014 2.89725 R2 2.89788 0.00090 0.00000 0.00181 0.00181 2.89969 R3 2.07428 -0.00002 0.00000 0.00000 0.00000 2.07428 R4 2.08120 -0.00006 0.00000 0.00016 0.00016 2.08136 R5 2.89617 -0.00003 0.00000 0.00001 0.00001 2.89619 R6 2.07862 0.00004 0.00000 -0.00003 -0.00003 2.07859 R7 2.07868 -0.00002 0.00000 0.00005 0.00005 2.07874 R8 2.07244 -0.00002 0.00000 -0.00004 -0.00004 2.07239 R9 2.07367 0.00005 0.00000 0.00009 0.00009 2.07375 R10 2.07341 -0.00003 0.00000 -0.00001 -0.00001 2.07340 R11 2.08271 -0.00007 0.00000 -0.00003 -0.00003 2.08269 R12 2.07906 -0.00020 0.00000 -0.00113 -0.00113 2.07794 R13 2.89021 0.00004 0.00000 0.00068 0.00068 2.89088 R14 2.72260 -0.00054 0.00000 0.00068 0.00068 2.72328 R15 2.07473 0.00000 0.00000 0.00003 0.00003 2.07476 R16 2.37119 -0.00126 0.00000 -0.00132 -0.00132 2.36987 R17 2.05423 0.00004 0.00000 0.00075 0.00075 2.05498 R18 2.85151 -0.00018 0.00000 0.00113 0.00093 2.85244 R19 4.51136 -0.00053 0.00000 -0.01734 -0.01695 4.49440 R20 2.07833 0.00035 0.00000 0.00052 0.00052 2.07885 R21 2.06426 0.00004 0.00000 -0.00023 -0.00023 2.06403 R22 2.06711 -0.00083 0.00000 -0.00227 -0.00190 2.06520 R23 5.79750 0.00051 0.00000 0.12182 0.12150 5.91899 R24 2.77768 -0.00134 0.00000 -0.00923 -0.00923 2.76845 R25 2.61928 -0.00132 0.00000 -0.00194 -0.00194 2.61734 R26 2.93299 -0.00045 0.00000 -0.00028 -0.00028 2.93271 R27 2.93113 -0.00011 0.00000 0.00069 0.00069 2.93181 R28 2.93297 0.00044 0.00000 0.00127 0.00127 2.93424 R29 2.07743 0.00003 0.00000 0.00042 0.00042 2.07785 R30 2.07508 -0.00005 0.00000 -0.00110 -0.00110 2.07398 R31 2.07417 0.00006 0.00000 -0.00061 -0.00061 2.07356 R32 2.07363 0.00020 0.00000 0.00026 0.00026 2.07388 R33 2.07784 0.00003 0.00000 0.00006 0.00006 2.07791 R34 2.07287 0.00000 0.00000 0.00067 0.00067 2.07353 R35 2.07283 0.00011 0.00000 0.00085 0.00085 2.07368 R36 2.07472 -0.00011 0.00000 -0.00050 -0.00050 2.07423 R37 2.07815 0.00001 0.00000 -0.00012 -0.00012 2.07804 A1 1.97960 0.00017 0.00000 0.00385 0.00385 1.98344 A2 1.93356 -0.00062 0.00000 -0.00507 -0.00511 1.92845 A3 1.90678 -0.00006 0.00000 -0.00332 -0.00332 1.90346 A4 1.87719 0.00087 0.00000 0.00964 0.00964 1.88683 A5 1.90795 -0.00025 0.00000 -0.00379 -0.00377 1.90417 A6 1.85441 -0.00013 0.00000 -0.00155 -0.00156 1.85285 A7 1.97963 -0.00026 0.00000 -0.00237 -0.00238 1.97726 A8 1.90587 0.00007 0.00000 0.00066 0.00066 1.90653 A9 1.90952 0.00002 0.00000 0.00009 0.00008 1.90960 A10 1.90594 0.00016 0.00000 0.00178 0.00178 1.90772 A11 1.90991 0.00004 0.00000 -0.00076 -0.00076 1.90915 A12 1.84836 -0.00001 0.00000 0.00083 0.00083 1.84919 A13 1.94728 0.00005 0.00000 0.00061 0.00061 1.94788 A14 1.93968 -0.00005 0.00000 -0.00032 -0.00032 1.93936 A15 1.93879 -0.00001 0.00000 -0.00026 -0.00026 1.93853 A16 1.87958 -0.00002 0.00000 -0.00024 -0.00024 1.87934 A17 1.88020 0.00001 0.00000 0.00010 0.00010 1.88030 A18 1.87521 0.00002 0.00000 0.00011 0.00011 1.87532 A19 1.92550 -0.00044 0.00000 -0.00617 -0.00618 1.91933 A20 1.89112 0.00000 0.00000 0.00598 0.00598 1.89710 A21 1.96131 0.00107 0.00000 -0.00117 -0.00119 1.96013 A22 1.85506 0.00013 0.00000 0.00038 0.00040 1.85546 A23 1.91247 -0.00052 0.00000 -0.00182 -0.00184 1.91063 A24 1.91523 -0.00030 0.00000 0.00302 0.00301 1.91824 A25 2.06573 0.00026 0.00000 0.00199 0.00196 2.06769 A26 1.93813 0.00019 0.00000 -0.00062 -0.00057 1.93756 A27 1.86996 -0.00035 0.00000 -0.00890 -0.00889 1.86107 A28 1.93722 -0.00031 0.00000 -0.00397 -0.00400 1.93322 A29 1.86519 -0.00015 0.00000 0.00513 0.00514 1.87032 A30 1.75863 0.00035 0.00000 0.00735 0.00735 1.76597 A31 2.00210 0.00001 0.00000 -0.00205 -0.00212 1.99998 A32 2.10598 0.00028 0.00000 0.00351 0.00327 2.10925 A33 1.92966 -0.00071 0.00000 -0.00878 -0.00833 1.92134 A34 1.99393 -0.00022 0.00000 -0.00712 -0.00682 1.98711 A35 1.59455 0.00004 0.00000 0.00527 0.00515 1.59970 A36 1.73866 0.00053 0.00000 0.01178 0.01147 1.75012 A37 1.89677 0.00023 0.00000 -0.00369 -0.00318 1.89359 A38 1.94303 0.00041 0.00000 0.00389 0.00344 1.94647 A39 1.95079 -0.00025 0.00000 0.00254 0.00240 1.95319 A40 1.89287 -0.00019 0.00000 -0.00214 -0.00216 1.89071 A41 1.88089 0.00004 0.00000 0.00136 0.00116 1.88205 A42 1.89765 -0.00025 0.00000 -0.00215 -0.00186 1.89578 A43 1.35629 0.00012 0.00000 -0.04986 -0.04995 1.30634 A44 2.09850 -0.00325 0.00000 -0.01234 -0.01234 2.08617 A45 1.95986 -0.00119 0.00000 -0.00438 -0.00439 1.95547 A46 1.88896 0.00034 0.00000 0.00182 0.00182 1.89078 A47 1.93978 0.00063 0.00000 0.00445 0.00445 1.94423 A48 1.88909 0.00034 0.00000 -0.00198 -0.00198 1.88710 A49 1.89242 0.00048 0.00000 0.00243 0.00243 1.89485 A50 1.89200 -0.00060 0.00000 -0.00251 -0.00251 1.88949 A51 1.97138 0.00007 0.00000 0.00040 0.00040 1.97178 A52 1.92260 0.00009 0.00000 0.00276 0.00276 1.92536 A53 1.91927 -0.00038 0.00000 -0.00349 -0.00349 1.91578 A54 1.88244 0.00000 0.00000 -0.00003 -0.00003 1.88241 A55 1.88825 0.00008 0.00000 -0.00057 -0.00057 1.88768 A56 1.87703 0.00015 0.00000 0.00098 0.00098 1.87800 A57 1.92171 -0.00009 0.00000 -0.00301 -0.00301 1.91870 A58 1.97239 0.00007 0.00000 -0.00059 -0.00060 1.97180 A59 1.91101 -0.00035 0.00000 0.00201 0.00201 1.91303 A60 1.88803 0.00002 0.00000 0.00060 0.00060 1.88862 A61 1.87696 0.00025 0.00000 0.00198 0.00198 1.87894 A62 1.89106 0.00012 0.00000 -0.00084 -0.00084 1.89022 A63 1.91127 0.00013 0.00000 0.00300 0.00300 1.91427 A64 1.92559 0.00023 0.00000 0.00096 0.00096 1.92655 A65 1.97571 -0.00025 0.00000 -0.00291 -0.00291 1.97280 A66 1.87851 -0.00004 0.00000 0.00045 0.00045 1.87895 A67 1.88951 -0.00003 0.00000 -0.00225 -0.00224 1.88727 A68 1.88036 -0.00003 0.00000 0.00079 0.00079 1.88116 A69 0.78002 -0.00031 0.00000 -0.01620 -0.01652 0.76349 A70 2.91103 0.00009 0.00000 -0.00808 -0.00807 2.90297 A71 2.90345 0.00247 0.00000 0.02438 0.02439 2.92784 D1 3.13880 -0.00040 0.00000 -0.00066 -0.00065 3.13814 D2 -1.01450 -0.00032 0.00000 0.00049 0.00049 -1.01401 D3 1.00112 -0.00028 0.00000 0.00190 0.00191 1.00303 D4 -1.03140 0.00040 0.00000 0.01083 0.01082 -1.02058 D5 1.09849 0.00047 0.00000 0.01198 0.01197 1.11045 D6 3.11411 0.00051 0.00000 0.01339 0.01338 3.12749 D7 1.00569 -0.00015 0.00000 0.00400 0.00401 1.00970 D8 3.13558 -0.00008 0.00000 0.00515 0.00516 3.14073 D9 -1.13198 -0.00004 0.00000 0.00656 0.00657 -1.12542 D10 -0.98879 -0.00021 0.00000 -0.06198 -0.06195 -1.05074 D11 1.03534 -0.00029 0.00000 -0.06147 -0.06147 0.97388 D12 -3.12868 0.00003 0.00000 -0.05433 -0.05432 3.10018 D13 -3.13319 -0.00016 0.00000 -0.06500 -0.06500 3.08499 D14 -1.10906 -0.00024 0.00000 -0.06449 -0.06451 -1.17357 D15 1.01010 0.00007 0.00000 -0.05735 -0.05737 0.95273 D16 1.14367 -0.00035 0.00000 -0.06637 -0.06636 1.07730 D17 -3.11539 -0.00043 0.00000 -0.06587 -0.06587 3.10193 D18 -0.99623 -0.00011 0.00000 -0.05873 -0.05873 -1.05496 D19 -3.12669 0.00003 0.00000 -0.01570 -0.01570 3.14079 D20 -1.02862 0.00001 0.00000 -0.01581 -0.01581 -1.04443 D21 1.05824 -0.00001 0.00000 -0.01606 -0.01606 1.04218 D22 1.02664 -0.00000 0.00000 -0.01622 -0.01622 1.01042 D23 3.12472 -0.00002 0.00000 -0.01634 -0.01634 3.10839 D24 -1.07161 -0.00004 0.00000 -0.01658 -0.01658 -1.08819 D25 -0.98923 -0.00010 0.00000 -0.01779 -0.01779 -1.00702 D26 1.10884 -0.00012 0.00000 -0.01791 -0.01790 1.09094 D27 -3.08749 -0.00014 0.00000 -0.01815 -0.01815 -3.10564 D28 -3.09731 -0.00029 0.00000 -0.05066 -0.05066 3.13522 D29 0.91547 -0.00028 0.00000 -0.04602 -0.04601 0.86946 D30 -0.98957 -0.00060 0.00000 -0.04973 -0.04974 -1.03931 D31 1.03865 -0.00009 0.00000 -0.04061 -0.04062 0.99804 D32 -1.23176 -0.00008 0.00000 -0.03598 -0.03597 -1.26773 D33 -3.13679 -0.00040 0.00000 -0.03969 -0.03970 3.10669 D34 -0.99199 0.00021 0.00000 -0.04176 -0.04176 -1.03375 D35 3.02079 0.00022 0.00000 -0.03713 -0.03712 2.98367 D36 1.11575 -0.00010 0.00000 -0.04084 -0.04085 1.07490 D37 -2.97347 -0.00013 0.00000 -0.00962 -0.00961 -2.98309 D38 0.81437 -0.00015 0.00000 0.00200 0.00187 0.81624 D39 -1.20075 -0.00047 0.00000 -0.00908 -0.00899 -1.20974 D40 -0.70265 0.00009 0.00000 -0.01272 -0.01269 -0.71534 D41 3.08519 0.00007 0.00000 -0.00110 -0.00121 3.08399 D42 1.07007 -0.00025 0.00000 -0.01218 -0.01206 1.05801 D43 1.19953 0.00028 0.00000 -0.00336 -0.00334 1.19618 D44 -1.29582 0.00026 0.00000 0.00827 0.00814 -1.28768 D45 2.97225 -0.00006 0.00000 -0.00281 -0.00271 2.96953 D46 -1.74402 0.00087 0.00000 0.09568 0.09558 -1.64844 D47 0.56258 -0.00014 0.00000 0.08607 0.08607 0.64865 D48 2.57378 0.00030 0.00000 0.09340 0.09351 2.66729 D49 0.97986 0.00042 0.00000 0.07727 0.07736 1.05722 D50 3.06351 0.00058 0.00000 0.07463 0.07475 3.13827 D51 -1.09372 0.00037 0.00000 0.07642 0.07652 -1.01719 D52 -1.51828 0.00032 0.00000 0.08713 0.08719 -1.43109 D53 0.56537 0.00049 0.00000 0.08449 0.08458 0.64995 D54 2.69133 0.00028 0.00000 0.08628 0.08635 2.77768 D55 3.09119 0.00008 0.00000 0.07724 0.07761 -3.11439 D56 -1.10834 0.00024 0.00000 0.07460 0.07500 -1.03334 D57 1.01761 0.00004 0.00000 0.07639 0.07677 1.09438 D58 1.82232 0.00031 0.00000 -0.01082 -0.01034 1.81198 D59 -2.41709 0.00018 0.00000 -0.01269 -0.01226 -2.42935 D60 -0.41217 0.00002 0.00000 -0.01767 -0.01691 -0.42908 D61 -0.73166 0.00027 0.00000 -0.02800 -0.02687 -0.75853 D62 -2.81463 0.00011 0.00000 -0.02583 -0.02513 -2.83976 D63 1.42022 0.00045 0.00000 -0.02289 -0.02221 1.39801 D64 0.59152 0.00012 0.00000 0.03411 0.03431 0.62583 D65 1.09812 0.00011 0.00000 -0.06331 -0.06332 1.03481 D66 -3.10090 0.00004 0.00000 -0.06725 -0.06725 3.11503 D67 -1.02518 -0.00012 0.00000 -0.06656 -0.06655 -1.09173 D68 3.13184 -0.00026 0.00000 -0.02671 -0.02670 3.10514 D69 -1.04518 -0.00014 0.00000 -0.02451 -0.02450 -1.06969 D70 1.02060 -0.00014 0.00000 -0.02376 -0.02376 0.99684 D71 1.04775 -0.00018 0.00000 -0.02499 -0.02500 1.02275 D72 -3.12928 -0.00006 0.00000 -0.02280 -0.02280 3.13111 D73 -1.06349 -0.00006 0.00000 -0.02205 -0.02206 -1.08555 D74 -1.00122 0.00009 0.00000 -0.02226 -0.02226 -1.02348 D75 1.10494 0.00021 0.00000 -0.02006 -0.02006 1.08488 D76 -3.11245 0.00021 0.00000 -0.01932 -0.01932 -3.13177 D77 1.12937 0.00028 0.00000 -0.05933 -0.05933 1.07004 D78 -3.04043 0.00030 0.00000 -0.06112 -0.06112 -3.10155 D79 -0.93078 0.00025 0.00000 -0.06117 -0.06116 -0.99195 D80 -3.02559 -0.00075 0.00000 -0.06472 -0.06472 -3.09031 D81 -0.91221 -0.00074 0.00000 -0.06651 -0.06651 -0.97872 D82 1.19744 -0.00079 0.00000 -0.06656 -0.06656 1.13088 D83 -0.97636 -0.00032 0.00000 -0.06428 -0.06428 -1.04064 D84 1.13703 -0.00031 0.00000 -0.06607 -0.06607 1.07096 D85 -3.03651 -0.00036 0.00000 -0.06612 -0.06612 -3.10262 D86 -0.93160 -0.00056 0.00000 -0.03668 -0.03667 -0.96827 D87 1.13292 -0.00039 0.00000 -0.03371 -0.03370 1.09922 D88 -3.04167 -0.00044 0.00000 -0.03400 -0.03399 -3.07566 D89 -3.09379 0.00019 0.00000 -0.03578 -0.03578 -3.12957 D90 -1.02927 0.00036 0.00000 -0.03281 -0.03281 -1.06208 D91 1.07933 0.00031 0.00000 -0.03309 -0.03310 1.04623 D92 1.14230 -0.00015 0.00000 -0.03338 -0.03338 1.10892 D93 -3.07637 0.00002 0.00000 -0.03041 -0.03041 -3.10678 D94 -0.96778 -0.00003 0.00000 -0.03070 -0.03070 -0.99847 Item Value Threshold Converged? Maximum Force 0.003252 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.365442 0.001800 NO RMS Displacement 0.093054 0.001200 NO Predicted change in Energy=-5.826683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222987 -0.089473 -0.215619 2 6 0 0.615428 -0.178011 1.263815 3 6 0 2.131243 -0.209739 1.487758 4 1 0 2.380709 -0.272305 2.553835 5 1 0 2.586780 -1.073811 0.987645 6 1 0 2.608399 0.692576 1.085277 7 1 0 0.185810 0.678080 1.804562 8 1 0 0.161640 -1.075571 1.709354 9 6 0 -1.293289 -0.062034 -0.449474 10 1 0 -1.752360 -0.981109 -0.050473 11 1 0 -1.723309 0.771949 0.123821 12 6 0 -1.649939 0.084919 -1.929832 13 6 0 -3.042005 0.117438 -2.301135 14 1 0 -3.226088 0.067099 -3.371706 15 6 0 -4.022404 0.988207 -1.553470 16 1 0 -3.702046 2.036221 -1.649450 17 1 0 -5.031115 0.898519 -1.962667 18 1 0 -4.054830 0.744322 -0.488665 19 1 0 -1.100903 -0.643200 -2.541243 20 1 0 0.655298 0.808952 -0.674754 21 1 0 0.655292 -0.947352 -0.754374 22 1 0 -1.138422 1.162487 -2.317015 23 8 0 -0.152343 2.168583 -2.719065 24 6 0 -0.523992 3.501293 -2.782960 25 6 0 -1.029898 4.031049 -1.414792 26 1 0 -1.294764 5.097945 -1.439010 27 1 0 -1.917679 3.471149 -1.094068 28 1 0 -0.254214 3.888552 -0.651879 29 6 0 0.718101 4.335134 -3.193945 30 1 0 1.069679 4.019375 -4.184443 31 1 0 0.517255 5.415649 -3.228964 32 1 0 1.532507 4.159012 -2.479998 33 6 0 -1.635444 3.729226 -3.843007 34 1 0 -1.301010 3.349301 -4.816646 35 1 0 -2.545511 3.181343 -3.566602 36 1 0 -1.904666 4.788618 -3.963159 37 35 0 -4.028098 -2.019987 -1.961260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533159 0.000000 3 C 2.560742 1.532596 0.000000 4 H 3.515547 2.188438 1.096663 0.000000 5 H 2.829185 2.182878 1.097382 1.771392 0.000000 6 H 2.827388 2.182139 1.097196 1.771864 1.769215 7 H 2.161400 1.099941 2.161781 2.506436 3.082390 8 H 2.163718 1.100020 2.162894 2.506522 2.530252 9 C 1.534449 2.567492 3.937272 4.749984 4.259571 10 H 2.173542 2.824666 4.247769 4.936303 4.462558 11 H 2.155304 2.769784 4.204950 4.882458 4.767588 12 C 2.544954 3.924336 5.105300 6.039620 5.272962 13 C 3.879737 5.115953 6.420689 7.288927 6.627094 14 H 4.677768 6.025395 7.238233 8.164766 7.354934 15 C 4.579802 5.550374 6.967892 7.710948 7.374992 16 H 4.688318 5.659552 6.993831 7.745761 7.495059 17 H 5.624401 6.591855 8.027019 8.758125 8.403972 18 H 4.366862 5.072790 6.563838 7.190723 7.042448 19 H 2.732732 4.200079 5.183387 6.182152 5.122254 20 H 1.097663 2.175716 2.809377 3.817060 3.168436 21 H 1.101409 2.160223 2.783821 3.791702 2.604087 22 H 2.799411 4.206575 5.200962 6.178033 5.458840 23 O 3.392186 4.686077 5.344954 6.338593 5.635212 24 C 4.476921 5.586766 6.249885 7.152533 6.695219 25 C 4.470619 5.253402 6.033398 6.775035 6.701616 26 H 5.541621 6.228147 6.962400 7.634888 7.684115 27 H 4.246428 5.029176 6.050498 6.767332 6.729067 28 H 4.030226 4.578548 5.202349 5.876407 5.948473 29 C 5.356557 6.344340 6.676164 7.551803 7.087618 30 H 5.775039 6.892599 7.154452 8.095784 7.415702 31 H 6.282770 7.175217 7.516476 8.322623 8.010981 32 H 4.989176 5.802322 5.931910 6.759845 6.365413 33 C 5.585174 6.812677 7.623676 8.547592 8.014458 34 H 5.942825 7.286060 8.012030 8.999727 8.268532 35 H 5.439844 6.679052 7.675807 8.582254 8.073903 36 H 6.508973 7.638032 8.425237 9.297773 8.891098 37 Br 4.984563 5.946118 7.287675 8.032016 7.303965 6 7 8 9 10 6 H 0.000000 7 H 2.527156 0.000000 8 H 3.082604 1.756400 0.000000 9 C 4.260056 2.795744 2.793674 0.000000 10 H 4.807013 3.154451 2.601790 1.102110 0.000000 11 H 4.437837 2.545277 3.079006 1.099597 1.761941 12 C 5.252959 4.203275 4.227557 1.529789 2.163076 13 C 6.612537 5.252605 5.269785 2.553207 2.816996 14 H 7.368661 6.229614 6.212855 3.505970 3.781693 15 C 7.142685 5.392739 5.693104 3.125681 3.360105 16 H 7.007556 5.374958 5.991067 3.412437 3.932211 17 H 8.227670 6.438704 6.659240 4.145329 4.235531 18 H 6.846794 4.821442 5.091357 2.877125 2.910411 19 H 5.356759 4.720957 4.455169 2.179510 2.596635 20 H 2.631702 2.526768 3.078815 2.146244 3.064452 21 H 3.144568 3.067670 2.515967 2.161880 2.508666 22 H 5.082822 4.356104 4.786514 2.238559 3.179487 23 O 4.926795 4.774845 5.498547 3.380600 4.427415 24 C 5.715246 5.433205 6.449703 4.328312 5.391410 25 C 5.534705 4.804643 6.103903 4.213614 5.244525 26 H 6.404217 5.678739 7.081357 5.254005 6.252386 27 H 5.740679 4.541801 5.731964 3.645373 4.575917 28 H 4.628880 4.066308 5.512792 4.089961 5.130276 29 C 5.929013 6.216305 7.323095 5.559937 6.651844 30 H 6.419128 6.914743 7.843460 6.015939 7.075200 31 H 6.730006 6.920318 8.163908 6.403799 7.494829 32 H 5.087722 5.682248 6.843304 5.470410 6.566109 33 C 7.177704 6.672444 7.559385 5.099685 6.048491 34 H 7.561373 7.292904 8.019197 5.541611 6.455430 35 H 7.375414 6.525017 7.299706 4.669480 5.506202 36 H 7.914040 7.384661 8.416397 6.020680 6.972952 37 Br 7.789896 6.262428 5.649711 3.687581 3.147913 11 12 13 14 15 11 H 0.000000 12 C 2.166769 0.000000 13 C 2.836857 1.441100 0.000000 14 H 3.869609 2.136249 1.087448 0.000000 15 C 2.854105 2.566353 1.509444 2.188273 0.000000 16 H 2.942495 2.845582 2.131214 2.658974 1.100080 17 H 3.912932 3.477840 2.163609 2.436139 1.092238 18 H 2.410787 2.880151 2.168834 3.075283 1.092859 19 H 3.081007 1.097917 2.098595 2.389687 3.488890 20 H 2.509355 2.722786 4.097970 4.784250 4.762896 21 H 3.063490 2.785925 4.146837 4.790057 5.125016 22 H 2.540137 1.254079 2.171638 2.582750 2.988432 23 O 3.535608 2.684649 3.568194 3.780223 4.210615 24 C 4.163780 3.696917 4.245353 4.409267 4.479524 25 C 3.670134 4.027612 4.488934 4.936159 4.270037 26 H 4.619560 5.049504 5.348043 5.724922 4.933870 27 H 2.967610 3.498105 3.737445 4.299666 3.287236 28 H 3.531737 4.248393 4.971230 5.552747 4.839848 29 C 5.446498 5.026919 5.720530 5.814150 6.030379 30 H 6.075171 5.287678 5.973099 5.893610 6.483773 31 H 6.150223 5.899250 6.449824 6.529929 6.558813 32 H 5.371443 5.198931 6.106756 6.339015 6.462933 33 C 4.948630 4.115996 4.171426 4.020379 4.295666 34 H 5.588318 4.371685 4.450146 4.070212 4.860974 35 H 4.483349 3.615094 3.351929 3.193694 3.323215 36 H 5.733230 5.130700 5.086825 4.938493 4.973383 37 Br 4.177861 3.176044 2.378335 2.643578 3.035713 16 17 18 19 20 16 H 0.000000 17 H 1.777328 0.000000 18 H 1.772253 1.774708 0.000000 19 H 3.839341 4.261246 3.855383 0.000000 20 H 4.630623 5.831127 4.714246 2.945636 0.000000 21 H 5.356236 6.099380 5.011747 2.523812 1.758108 22 H 2.789484 3.917691 3.467443 1.819944 2.457527 23 O 3.709716 5.097806 4.715146 2.972796 2.584587 24 C 3.678493 5.268916 5.033040 4.191430 3.617176 25 C 3.342870 5.111032 4.561852 4.808591 3.710722 26 H 3.900442 5.645327 5.241675 5.849210 4.773080 27 H 2.356148 4.131147 3.517031 4.437264 3.726034 28 H 4.039038 5.785953 4.935332 4.982305 3.211179 29 C 5.216145 6.810276 6.556930 5.340281 4.334077 30 H 5.755732 7.203869 7.116554 5.399180 4.774562 31 H 5.631865 7.265837 7.087629 6.308807 5.269222 32 H 5.709343 7.347080 6.844256 5.477212 3.905292 33 C 3.456704 4.804078 5.100460 4.593304 4.879890 34 H 4.185724 5.297661 5.753334 4.599736 5.237918 35 H 2.514826 3.736593 4.206044 4.214901 4.923028 36 H 4.019890 5.376758 5.749055 5.672083 5.762357 37 Br 4.081220 3.086052 3.132196 3.286394 5.620693 21 22 23 24 25 21 H 0.000000 22 H 3.179730 0.000000 23 O 3.771119 1.465000 0.000000 24 C 5.029545 2.462649 1.385035 0.000000 25 C 5.297216 3.009058 2.437214 1.551924 0.000000 26 H 6.388824 4.035240 3.394824 2.224767 1.099549 27 H 5.124327 2.726309 2.730147 2.189893 1.097500 28 H 4.921756 3.314503 2.691083 2.182718 1.097282 29 C 5.818944 3.779070 2.382671 1.551449 2.512639 30 H 6.050245 4.065071 2.658214 2.184571 3.475533 31 H 6.828648 4.654277 3.354369 2.224381 2.757176 32 H 5.460975 4.017410 2.618717 2.180268 2.777941 33 C 6.054545 3.027182 2.428671 1.552732 2.520717 34 H 6.228194 3.325168 2.667091 2.182369 3.480071 35 H 5.932950 2.759918 2.733360 2.191575 2.765750 36 H 7.053442 4.055335 3.388656 2.226282 2.798804 37 Br 4.953914 4.313343 5.756723 6.590787 6.775165 26 27 28 29 30 26 H 0.000000 27 H 1.775803 0.000000 28 H 1.779031 1.771122 0.000000 29 C 2.777283 3.478978 2.758066 0.000000 30 H 3.780385 4.333046 3.774761 1.097451 0.000000 31 H 2.566766 3.777270 3.093308 1.099581 1.779802 32 H 3.155743 3.781235 2.570513 1.097267 1.771678 33 C 2.787231 2.775415 3.480874 2.515468 2.741981 34 H 3.803449 3.775277 4.328032 2.771612 2.543393 35 H 3.124801 2.567409 3.774361 3.481561 3.762131 36 H 2.615146 3.157147 3.807714 2.770603 3.080168 37 Br 7.642566 5.946298 7.132146 8.027046 8.209979 31 32 33 34 35 31 H 0.000000 32 H 1.780680 0.000000 33 C 2.802710 3.475402 0.000000 34 H 3.177517 3.760901 1.097343 0.000000 35 H 3.806134 4.332064 1.097633 1.771892 0.000000 36 H 2.607280 3.796093 1.099649 1.778897 1.775182 37 Br 8.806587 8.328832 6.505321 6.664794 5.641721 36 37 36 H 0.000000 37 Br 7.407675 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545247 2.339860 -0.305615 2 6 0 -0.661907 3.626576 0.519812 3 6 0 -1.576752 4.676333 -0.120437 4 1 0 -1.640922 5.583622 0.492245 5 1 0 -1.209081 4.969168 -1.112059 6 1 0 -2.594506 4.287018 -0.248699 7 1 0 -1.037935 3.380282 1.523711 8 1 0 0.339265 4.057125 0.669226 9 6 0 0.372825 1.284849 0.325755 10 1 0 1.392174 1.689514 0.434473 11 1 0 0.015588 1.070305 1.343333 12 6 0 0.421549 -0.006888 -0.492352 13 6 0 1.252358 -1.086636 -0.022596 14 1 0 1.363370 -1.910285 -0.723896 15 6 0 1.217979 -1.516912 1.423815 16 1 0 0.197292 -1.848909 1.664962 17 1 0 1.902526 -2.347102 1.611330 18 1 0 1.471403 -0.696231 2.099536 19 1 0 0.620299 0.204921 -1.551151 20 1 0 -1.534203 1.887070 -0.453305 21 1 0 -0.169427 2.589862 -1.310285 22 1 0 -0.753596 -0.441276 -0.547639 23 8 0 -2.170665 -0.579066 -0.892823 24 6 0 -2.978727 -1.414248 -0.139278 25 6 0 -3.019283 -0.993509 1.353974 26 1 0 -3.685519 -1.624543 1.959724 27 1 0 -2.014573 -1.047128 1.792369 28 1 0 -3.362805 0.045252 1.437618 29 6 0 -4.422208 -1.334982 -0.702370 30 1 0 -4.436443 -1.677351 -1.744954 31 1 0 -5.139555 -1.942105 -0.131500 32 1 0 -4.765758 -0.292963 -0.689556 33 6 0 -2.503664 -2.890070 -0.224382 34 1 0 -2.456507 -3.203101 -1.275072 35 1 0 -1.496164 -2.992400 0.199021 36 1 0 -3.165218 -3.586559 0.310855 37 35 0 3.548117 -0.503654 -0.237305 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4967693 0.2638716 0.1869442 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1131.9127982573 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999977 -0.002115 -0.000161 -0.006456 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= 20908800. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 792 748. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 8.26D-15 for 1705 1672. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -3080.64336930 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0068 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 0.000107816 -0.000014707 -0.000048304 2 6 -0.000040923 0.000067937 0.000012599 3 6 0.000016444 -0.000022651 -0.000008052 4 1 0.000000614 0.000006542 -0.000003954 5 1 0.000000437 -0.000008661 0.000005835 6 1 0.000003338 -0.000016098 -0.000020844 7 1 0.000027585 0.000020372 -0.000007177 8 1 -0.000013665 -0.000005025 -0.000002597 9 6 0.000118217 -0.000044986 0.000046436 10 1 -0.000069756 -0.000074594 -0.000161644 11 1 0.000060744 0.000042977 0.000134488 12 6 -0.000125411 0.000008102 0.000058440 13 6 -0.000543071 0.000371274 0.000486592 14 1 0.000101680 0.000120387 -0.000009207 15 6 0.000610149 -0.000580701 -0.000448967 16 1 -0.000136876 0.000159287 -0.000145636 17 1 -0.000073136 -0.000123723 0.000157962 18 1 0.000184242 0.000383009 -0.000035032 19 1 0.000080897 0.000064602 -0.000006176 20 1 -0.000275944 -0.000033554 -0.000194883 21 1 -0.000026064 -0.000115527 0.000108330 22 1 -0.000027761 0.000059645 -0.000215826 23 8 -0.000075829 0.000120562 0.000145925 24 6 -0.000159787 -0.000008587 0.000148391 25 6 0.000189311 -0.000069350 0.000100904 26 1 -0.000013245 -0.000005351 0.000007944 27 1 -0.000048824 0.000081292 -0.000016292 28 1 0.000020064 -0.000027191 -0.000092714 29 6 0.000033448 -0.000000288 0.000023580 30 1 0.000132043 -0.000144048 0.000050736 31 1 -0.000065489 -0.000009359 -0.000195332 32 1 0.000100069 0.000023911 0.000150792 33 6 0.000020681 0.000056329 -0.000018604 34 1 -0.000009880 -0.000118871 -0.000033817 35 1 0.000001874 -0.000000428 -0.000003253 36 1 -0.000033889 -0.000003357 0.000045601 37 35 -0.000070102 -0.000159172 -0.000016243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610149 RMS 0.000151658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000879139 RMS 0.000132908 Search for a saddle point. Step number 66 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 15 20 22 23 24 26 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 53 54 58 59 60 61 62 63 64 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 --- -0.03050 0.00069 0.00154 0.00195 0.00288 Eigenvalues --- 0.00352 0.00389 0.00487 0.00648 0.00776 Eigenvalues --- 0.01081 0.01780 0.01976 0.02774 0.02914 Eigenvalues --- 0.03343 0.03452 0.03708 0.03834 0.03992 Eigenvalues --- 0.04030 0.04139 0.04177 0.04475 0.04548 Eigenvalues --- 0.04580 0.04605 0.04667 0.04719 0.04725 Eigenvalues --- 0.04840 0.04856 0.04885 0.05365 0.06009 Eigenvalues --- 0.06375 0.06657 0.06779 0.06935 0.07190 Eigenvalues --- 0.07472 0.07600 0.07774 0.08708 0.09798 Eigenvalues --- 0.10065 0.11313 0.11456 0.11765 0.11978 Eigenvalues --- 0.12308 0.12398 0.12474 0.12501 0.12900 Eigenvalues --- 0.13331 0.13597 0.13655 0.14219 0.14451 Eigenvalues --- 0.14600 0.15549 0.16127 0.16355 0.17456 Eigenvalues --- 0.17732 0.17979 0.18674 0.20253 0.21988 Eigenvalues --- 0.22865 0.24311 0.24516 0.25739 0.27884 Eigenvalues --- 0.28467 0.29557 0.31390 0.31949 0.32303 Eigenvalues --- 0.32468 0.32637 0.32705 0.32747 0.32931 Eigenvalues --- 0.33038 0.33125 0.33224 0.33287 0.33332 Eigenvalues --- 0.33441 0.33477 0.33604 0.33640 0.33819 Eigenvalues --- 0.33915 0.33992 0.34060 0.34220 0.34319 Eigenvalues --- 0.34481 0.38625 0.44521 0.70661 1.58338 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A36 R14 1 0.71455 -0.40129 -0.39589 0.11554 0.10327 D62 D52 D53 D38 D54 1 0.09337 0.09327 0.09032 0.08980 0.08955 RFO step: Lambda0=2.710222171D-07 Lambda=-4.13430693D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11668433 RMS(Int)= 0.00548213 Iteration 2 RMS(Cart)= 0.00743803 RMS(Int)= 0.00036833 Iteration 3 RMS(Cart)= 0.00003715 RMS(Int)= 0.00036720 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00036720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89725 -0.00001 0.00000 -0.00006 -0.00006 2.89719 R2 2.89969 -0.00019 0.00000 -0.00021 -0.00021 2.89948 R3 2.07428 -0.00005 0.00000 -0.00127 -0.00127 2.07301 R4 2.08136 0.00003 0.00000 0.00025 0.00025 2.08161 R5 2.89619 0.00002 0.00000 0.00026 0.00026 2.89645 R6 2.07859 0.00000 0.00000 -0.00003 -0.00003 2.07855 R7 2.07874 0.00001 0.00000 0.00021 0.00021 2.07895 R8 2.07239 -0.00000 0.00000 0.00006 0.00006 2.07246 R9 2.07375 -0.00000 0.00000 -0.00003 -0.00003 2.07372 R10 2.07340 0.00000 0.00000 0.00005 0.00005 2.07346 R11 2.08269 0.00003 0.00000 -0.00069 -0.00069 2.08200 R12 2.07794 0.00007 0.00000 0.00034 0.00034 2.07827 R13 2.89088 -0.00013 0.00000 0.00185 0.00185 2.89273 R14 2.72328 -0.00010 0.00000 -0.00130 -0.00130 2.72198 R15 2.07476 0.00001 0.00000 -0.00001 -0.00001 2.07476 R16 2.36987 -0.00007 0.00000 0.00846 0.00846 2.37833 R17 2.05498 -0.00001 0.00000 0.00096 0.00096 2.05594 R18 2.85244 -0.00078 0.00000 -0.00159 -0.00234 2.85010 R19 4.49440 0.00010 0.00000 0.01325 0.01390 4.50830 R20 2.07885 0.00011 0.00000 0.00117 0.00117 2.08002 R21 2.06403 0.00002 0.00000 -0.00048 -0.00048 2.06355 R22 2.06520 -0.00015 0.00000 -0.00148 -0.00065 2.06455 R23 5.91899 0.00007 0.00000 0.15402 0.15362 6.07261 R24 2.76845 -0.00016 0.00000 -0.01474 -0.01474 2.75371 R25 2.61734 -0.00019 0.00000 0.00067 0.00067 2.61801 R26 2.93271 -0.00002 0.00000 -0.00043 -0.00043 2.93228 R27 2.93181 0.00007 0.00000 0.00062 0.00062 2.93243 R28 2.93424 0.00002 0.00000 -0.00092 -0.00092 2.93332 R29 2.07785 0.00000 0.00000 -0.00045 -0.00045 2.07740 R30 2.07398 0.00001 0.00000 -0.00048 -0.00048 2.07350 R31 2.07356 -0.00005 0.00000 -0.00080 -0.00080 2.07277 R32 2.07388 0.00002 0.00000 -0.00023 -0.00023 2.07365 R33 2.07791 0.00002 0.00000 0.00015 0.00015 2.07805 R34 2.07353 0.00016 0.00000 0.00146 0.00146 2.07499 R35 2.07368 0.00006 0.00000 0.00042 0.00042 2.07410 R36 2.07423 0.00000 0.00000 0.00031 0.00031 2.07453 R37 2.07804 0.00000 0.00000 0.00007 0.00007 2.07810 A1 1.98344 0.00015 0.00000 0.00099 0.00099 1.98443 A2 1.92845 0.00011 0.00000 0.00126 0.00125 1.92970 A3 1.90346 -0.00005 0.00000 -0.00017 -0.00017 1.90329 A4 1.88683 -0.00028 0.00000 -0.00756 -0.00756 1.87927 A5 1.90417 0.00000 0.00000 0.00050 0.00050 1.90467 A6 1.85285 0.00006 0.00000 0.00528 0.00528 1.85813 A7 1.97726 -0.00001 0.00000 -0.00003 -0.00003 1.97723 A8 1.90653 -0.00000 0.00000 -0.00102 -0.00102 1.90552 A9 1.90960 0.00001 0.00000 0.00134 0.00134 1.91094 A10 1.90772 -0.00001 0.00000 -0.00040 -0.00040 1.90731 A11 1.90915 0.00001 0.00000 -0.00009 -0.00009 1.90906 A12 1.84919 0.00001 0.00000 0.00022 0.00022 1.84941 A13 1.94788 0.00000 0.00000 0.00002 0.00002 1.94790 A14 1.93936 0.00002 0.00000 0.00077 0.00077 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0.00000 -0.00387 -0.00280 1.91854 A34 1.98711 -0.00009 0.00000 -0.00725 -0.00625 1.98087 A35 1.59970 0.00004 0.00000 0.01075 0.01057 1.61027 A36 1.75012 0.00014 0.00000 -0.00443 -0.00524 1.74489 A37 1.89359 0.00002 0.00000 -0.00488 -0.00375 1.88984 A38 1.94647 0.00003 0.00000 0.00307 0.00245 1.94893 A39 1.95319 0.00006 0.00000 0.00398 0.00290 1.95609 A40 1.89071 -0.00003 0.00000 -0.00398 -0.00409 1.88662 A41 1.88205 -0.00006 0.00000 0.00002 -0.00004 1.88201 A42 1.89578 -0.00003 0.00000 0.00141 0.00216 1.89794 A43 1.30634 -0.00007 0.00000 -0.06976 -0.07039 1.23596 A44 2.08617 0.00027 0.00000 0.02714 0.02714 2.11331 A45 1.95547 0.00013 0.00000 0.00822 0.00823 1.96370 A46 1.89078 -0.00011 0.00000 -0.00345 -0.00345 1.88733 A47 1.94423 -0.00010 0.00000 -0.00805 -0.00805 1.93618 A48 1.88710 -0.00008 0.00000 -0.00196 -0.00196 1.88515 A49 1.89485 0.00002 0.00000 0.00011 0.00011 1.89496 A50 1.88949 0.00015 0.00000 0.00526 0.00525 1.89474 A51 1.97178 0.00003 0.00000 -0.00303 -0.00303 1.96875 A52 1.92536 0.00006 0.00000 0.00316 0.00316 1.92852 A53 1.91578 -0.00011 0.00000 -0.00030 -0.00030 1.91547 A54 1.88241 -0.00006 0.00000 -0.00192 -0.00191 1.88049 A55 1.88768 0.00004 0.00000 0.00134 0.00134 1.88902 A56 1.87800 0.00005 0.00000 0.00087 0.00087 1.87887 A57 1.91870 0.00001 0.00000 -0.00091 -0.00091 1.91779 A58 1.97180 -0.00003 0.00000 -0.00021 -0.00021 1.97159 A59 1.91303 -0.00000 0.00000 0.00128 0.00128 1.91431 A60 1.88862 0.00001 0.00000 0.00008 0.00008 1.88871 A61 1.87894 -0.00003 0.00000 -0.00121 -0.00121 1.87773 A62 1.89022 0.00005 0.00000 0.00093 0.00093 1.89115 A63 1.91427 -0.00000 0.00000 0.00186 0.00185 1.91612 A64 1.92655 -0.00002 0.00000 -0.00626 -0.00625 1.92030 A65 1.97280 0.00001 0.00000 0.00322 0.00322 1.97601 A66 1.87895 -0.00003 0.00000 -0.00179 -0.00179 1.87716 A67 1.88727 0.00005 0.00000 0.00181 0.00180 1.88907 A68 1.88116 -0.00002 0.00000 0.00105 0.00106 1.88221 A69 0.76349 -0.00017 0.00000 -0.02191 -0.02237 0.74112 A70 2.90297 -0.00088 0.00000 -0.01482 -0.01481 2.88816 A71 2.92784 0.00036 0.00000 0.00883 0.00884 2.93668 D1 3.13814 0.00009 0.00000 0.00785 0.00785 -3.13719 D2 -1.01401 0.00007 0.00000 0.00657 0.00657 -1.00744 D3 1.00303 0.00008 0.00000 0.00700 0.00701 1.01003 D4 -1.02058 -0.00008 0.00000 -0.00036 -0.00036 -1.02094 D5 1.11045 -0.00011 0.00000 -0.00163 -0.00164 1.10882 D6 3.12749 -0.00010 0.00000 -0.00120 -0.00120 3.12629 D7 1.00970 0.00002 0.00000 0.00665 0.00665 1.01636 D8 3.14073 -0.00000 0.00000 0.00538 0.00538 -3.13707 D9 -1.12542 0.00001 0.00000 0.00581 0.00581 -1.11960 D10 -1.05074 -0.00015 0.00000 -0.07712 -0.07712 -1.12787 D11 0.97388 -0.00005 0.00000 -0.07040 -0.07040 0.90348 D12 3.10018 -0.00012 0.00000 -0.07056 -0.07055 3.02963 D13 3.08499 -0.00019 0.00000 -0.07385 -0.07385 3.01114 D14 -1.17357 -0.00008 0.00000 -0.06713 -0.06713 -1.24070 D15 0.95273 -0.00015 0.00000 -0.06728 -0.06728 0.88545 D16 1.07730 -0.00011 0.00000 -0.07630 -0.07630 1.00100 D17 3.10193 -0.00001 0.00000 -0.06958 -0.06958 3.03235 D18 -1.05496 -0.00008 0.00000 -0.06973 -0.06973 -1.12468 D19 3.14079 -0.00002 0.00000 -0.01152 -0.01152 3.12928 D20 -1.04443 -0.00001 0.00000 -0.01107 -0.01107 -1.05550 D21 1.04218 -0.00002 0.00000 -0.01108 -0.01108 1.03110 D22 1.01042 -0.00000 0.00000 -0.00990 -0.00990 1.00052 D23 3.10839 0.00001 0.00000 -0.00945 -0.00945 3.09894 D24 -1.08819 0.00000 0.00000 -0.00946 -0.00946 -1.09766 D25 -1.00702 -0.00001 0.00000 -0.00988 -0.00988 -1.01690 D26 1.09094 -0.00000 0.00000 -0.00943 -0.00943 1.08151 D27 -3.10564 -0.00001 0.00000 -0.00944 -0.00944 -3.11508 D28 3.13522 0.00001 0.00000 -0.01616 -0.01615 3.11907 D29 0.86946 -0.00000 0.00000 -0.01547 -0.01544 0.85401 D30 -1.03931 0.00014 0.00000 -0.02218 -0.02219 -1.06150 D31 0.99804 -0.00003 0.00000 -0.01453 -0.01454 0.98350 D32 -1.26773 -0.00004 0.00000 -0.01384 -0.01383 -1.28156 D33 3.10669 0.00010 0.00000 -0.02054 -0.02057 3.08612 D34 -1.03375 -0.00013 0.00000 -0.01933 -0.01933 -1.05308 D35 2.98367 -0.00013 0.00000 -0.01863 -0.01862 2.96505 D36 1.07490 0.00001 0.00000 -0.02534 -0.02536 1.04954 D37 -2.98309 0.00004 0.00000 0.05816 0.05822 -2.92487 D38 0.81624 0.00010 0.00000 0.06376 0.06334 0.87958 D39 -1.20974 0.00002 0.00000 0.06832 0.06865 -1.14109 D40 -0.71534 0.00004 0.00000 0.05523 0.05531 -0.66003 D41 3.08399 0.00010 0.00000 0.06083 0.06044 -3.13876 D42 1.05801 0.00003 0.00000 0.06539 0.06574 1.12375 D43 1.19618 0.00023 0.00000 0.06923 0.06930 1.26549 D44 -1.28768 0.00029 0.00000 0.07483 0.07443 -1.21325 D45 2.96953 0.00021 0.00000 0.07939 0.07973 3.04926 D46 -1.64844 -0.00007 0.00000 0.06533 0.06523 -1.58321 D47 0.64865 -0.00012 0.00000 0.05995 0.05997 0.70862 D48 2.66729 0.00010 0.00000 0.07013 0.07021 2.73750 D49 1.05722 0.00016 0.00000 0.12412 0.12427 1.18149 D50 3.13827 0.00016 0.00000 0.11795 0.11831 -3.02661 D51 -1.01719 0.00019 0.00000 0.12483 0.12498 -0.89221 D52 -1.43109 0.00017 0.00000 0.12766 0.12774 -1.30335 D53 0.64995 0.00017 0.00000 0.12149 0.12178 0.77174 D54 2.77768 0.00020 0.00000 0.12836 0.12846 2.90614 D55 -3.11439 0.00008 0.00000 0.11939 0.11982 -2.99458 D56 -1.03334 0.00008 0.00000 0.11322 0.11386 -0.91949 D57 1.09438 0.00011 0.00000 0.12009 0.12053 1.21491 D58 1.81198 -0.00002 0.00000 -0.02258 -0.02119 1.79080 D59 -2.42935 0.00001 0.00000 -0.02023 -0.01888 -2.44823 D60 -0.42908 -0.00006 0.00000 -0.02586 -0.02366 -0.45273 D61 -0.75853 -0.00006 0.00000 -0.05553 -0.05346 -0.81200 D62 -2.83976 -0.00008 0.00000 -0.05191 -0.05055 -2.89031 D63 1.39801 0.00000 0.00000 -0.04796 -0.04684 1.35117 D64 0.62583 -0.00005 0.00000 0.05521 0.05535 0.68117 D65 1.03481 0.00004 0.00000 -0.09909 -0.09909 0.93571 D66 3.11503 -0.00005 0.00000 -0.09876 -0.09878 3.01625 D67 -1.09173 0.00000 0.00000 -0.09929 -0.09926 -1.19099 D68 3.10514 -0.00003 0.00000 -0.02431 -0.02431 3.08083 D69 -1.06969 -0.00005 0.00000 -0.02658 -0.02658 -1.09627 D70 0.99684 -0.00003 0.00000 -0.02377 -0.02377 0.97307 D71 1.02275 0.00007 0.00000 -0.02373 -0.02373 0.99902 D72 3.13111 0.00005 0.00000 -0.02600 -0.02601 3.10510 D73 -1.08555 0.00008 0.00000 -0.02319 -0.02319 -1.10874 D74 -1.02348 -0.00007 0.00000 -0.02895 -0.02895 -1.05242 D75 1.08488 -0.00009 0.00000 -0.03122 -0.03122 1.05366 D76 -3.13177 -0.00006 0.00000 -0.02841 -0.02841 3.12300 D77 1.07004 -0.00016 0.00000 -0.03783 -0.03783 1.03221 D78 -3.10155 -0.00016 0.00000 -0.03852 -0.03852 -3.14007 D79 -0.99195 -0.00013 0.00000 -0.03657 -0.03657 -1.02852 D80 -3.09031 -0.00012 0.00000 -0.03109 -0.03109 -3.12141 D81 -0.97872 -0.00012 0.00000 -0.03178 -0.03178 -1.01050 D82 1.13088 -0.00008 0.00000 -0.02983 -0.02983 1.10105 D83 -1.04064 -0.00006 0.00000 -0.02919 -0.02919 -1.06982 D84 1.07096 -0.00006 0.00000 -0.02988 -0.02987 1.04108 D85 -3.10262 -0.00003 0.00000 -0.02793 -0.02793 -3.13055 D86 -0.96827 0.00011 0.00000 -0.03153 -0.03153 -0.99980 D87 1.09922 0.00007 0.00000 -0.03639 -0.03638 1.06284 D88 -3.07566 0.00004 0.00000 -0.03731 -0.03731 -3.11297 D89 -3.12957 0.00001 0.00000 -0.03663 -0.03663 3.11699 D90 -1.06208 -0.00004 0.00000 -0.04149 -0.04148 -1.10356 D91 1.04623 -0.00006 0.00000 -0.04241 -0.04241 1.00381 D92 1.10892 0.00001 0.00000 -0.03724 -0.03724 1.07168 D93 -3.10678 -0.00003 0.00000 -0.04210 -0.04210 3.13431 D94 -0.99847 -0.00006 0.00000 -0.04302 -0.04303 -1.04150 Item Value Threshold Converged? Maximum Force 0.000879 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.464028 0.001800 NO RMS Displacement 0.119683 0.001200 NO Predicted change in Energy=-2.764715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217924 -0.119927 -0.262623 2 6 0 0.652535 -0.082278 1.207131 3 6 0 2.173842 -0.119059 1.390286 4 1 0 2.454137 -0.078415 2.449780 5 1 0 2.601678 -1.036869 0.967444 6 1 0 2.651982 0.729660 0.885349 7 1 0 0.251744 0.826723 1.679271 8 1 0 0.199441 -0.927862 1.745630 9 6 0 -1.303437 -0.077345 -0.457146 10 1 0 -1.766803 -0.982581 -0.033255 11 1 0 -1.705923 0.775300 0.108987 12 6 0 -1.689220 0.041953 -1.933692 13 6 0 -3.085156 0.065901 -2.288049 14 1 0 -3.283400 -0.061579 -3.350170 15 6 0 -4.048532 1.003945 -1.604915 16 1 0 -3.791589 2.034172 -1.895003 17 1 0 -5.080137 0.813484 -1.908138 18 1 0 -3.984537 0.937078 -0.516328 19 1 0 -1.148153 -0.698827 -2.536938 20 1 0 0.647905 0.725759 -0.813365 21 1 0 0.616452 -1.033242 -0.732119 22 1 0 -1.186621 1.122970 -2.337125 23 8 0 -0.208544 2.127826 -2.733442 24 6 0 -0.531081 3.475111 -2.743315 25 6 0 -1.105467 3.958461 -1.385295 26 1 0 -1.306061 5.039177 -1.368011 27 1 0 -2.045866 3.440142 -1.159576 28 1 0 -0.397111 3.727976 -0.580179 29 6 0 0.764382 4.279832 -3.030043 30 1 0 1.186262 3.975961 -3.996384 31 1 0 0.597913 5.366552 -3.054116 32 1 0 1.513736 4.061845 -2.257620 33 6 0 -1.564998 3.789747 -3.857537 34 1 0 -1.167454 3.478198 -4.831982 35 1 0 -2.490341 3.225811 -3.681827 36 1 0 -1.826579 4.856178 -3.917611 37 35 0 -4.096120 -2.027369 -1.751683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533128 0.000000 3 C 2.560806 1.532734 0.000000 4 H 3.515608 2.188598 1.096697 0.000000 5 H 2.834807 2.183541 1.097367 1.771362 0.000000 6 H 2.822105 2.181874 1.097225 1.771883 1.769151 7 H 2.160612 1.099923 2.161591 2.502697 3.082509 8 H 2.164758 1.100131 2.163028 2.510188 2.527489 9 C 1.534337 2.568204 3.937794 4.750746 4.266154 10 H 2.176217 2.863966 4.277946 4.979891 4.481961 11 H 2.154231 2.739285 4.182605 4.849148 4.751456 12 C 2.540841 3.919696 5.098824 6.032970 5.290770 13 C 3.879074 5.119431 6.420391 7.290516 6.644879 14 H 4.668578 6.021712 7.228882 8.158372 7.363907 15 C 4.611668 5.584578 6.996450 7.739299 7.416686 16 H 4.835391 5.818319 7.142542 7.896155 7.648448 17 H 5.625693 6.585652 8.023058 8.749412 8.408511 18 H 4.340772 5.050924 6.532706 7.161393 7.033938 19 H 2.715474 4.200079 5.176377 6.182941 5.143559 20 H 1.096990 2.176086 2.810388 3.815401 3.177320 21 H 1.101542 2.160168 2.786718 3.796480 2.613360 22 H 2.796623 4.170956 5.170005 6.132936 5.471407 23 O 3.367376 4.599362 5.265871 6.230823 5.622206 24 C 4.431607 5.446281 6.109118 6.964718 6.628866 25 C 4.432269 5.112613 5.923166 6.608702 6.650686 26 H 5.491883 6.057785 6.806272 7.409748 7.592306 27 H 4.313162 5.028927 6.080761 6.757050 6.794667 28 H 3.909664 4.337541 5.029136 5.639049 5.838803 29 C 5.226387 6.082282 6.393445 7.202642 6.900932 30 H 5.626273 6.620478 6.838181 7.720006 7.195238 31 H 6.167518 6.917438 7.233822 7.961538 7.822519 32 H 4.811067 5.469910 5.587747 6.339220 6.130378 33 C 5.602479 6.749880 7.536401 8.420117 7.996114 34 H 5.978697 7.242944 7.925979 8.876343 8.259874 35 H 5.497237 6.687528 7.659575 8.541802 8.106467 36 H 6.503887 7.536400 8.302416 9.122411 8.843145 37 Br 4.946373 5.923486 7.268153 8.022256 7.296249 6 7 8 9 10 6 H 0.000000 7 H 2.529995 0.000000 8 H 3.082599 1.756618 0.000000 9 C 4.254279 2.792885 2.798972 0.000000 10 H 4.827138 3.206378 2.652082 1.101745 0.000000 11 H 4.426754 2.510159 3.034760 1.099775 1.764677 12 C 5.221683 4.175729 4.247940 1.530768 2.160405 13 C 6.589824 5.239598 5.295914 2.558759 2.814509 14 H 7.334470 6.211410 6.232801 3.505723 3.761680 15 C 7.153568 5.413840 5.744850 3.165771 3.409206 16 H 7.138047 5.530092 6.160858 3.566068 4.082482 17 H 8.221695 6.426402 6.652537 4.142755 4.209420 18 H 6.786097 4.772726 5.108828 2.867203 2.972674 19 H 5.309769 4.697173 4.495426 2.176210 2.594547 20 H 2.627160 2.525940 3.079616 2.140001 3.059054 21 H 3.141243 3.067129 2.514804 2.162249 2.484126 22 H 5.027316 4.276459 4.774513 2.233546 3.174551 23 O 4.820075 4.623502 5.437441 3.353073 4.403840 24 C 5.553071 5.214023 6.330123 4.294537 5.361198 25 C 5.449716 4.587088 5.948245 4.145888 5.165198 26 H 6.270221 5.427473 6.896872 5.196969 6.185097 27 H 5.796396 4.490883 5.706232 3.662967 4.572412 28 H 4.520469 3.734086 5.238519 3.913698 4.936043 29 C 5.612224 5.862116 7.088461 5.466321 6.563583 30 H 6.043023 6.557750 7.615249 5.929089 7.001008 31 H 6.421787 6.567711 7.925653 6.324192 7.418151 32 H 4.719885 5.249547 6.530739 5.320814 6.415291 33 C 7.045709 6.537301 7.534225 5.156110 6.118902 34 H 7.404757 7.172229 8.034099 5.639110 6.579175 35 H 7.316649 6.481977 7.344740 4.766356 5.616595 36 H 7.755906 7.202848 8.344588 6.048813 7.013051 37 Br 7.751905 6.230667 5.647297 3.643830 3.077385 11 12 13 14 15 11 H 0.000000 12 C 2.170395 0.000000 13 C 2.855050 1.440410 0.000000 14 H 3.892887 2.135074 1.087959 0.000000 15 C 2.911624 2.569022 1.508208 2.183274 0.000000 16 H 3.154479 2.896617 2.127822 2.601527 1.100699 17 H 3.931357 3.477677 2.164062 2.464439 1.091984 18 H 2.368391 2.842297 2.169523 3.085380 1.092514 19 H 3.079785 1.097914 2.097317 2.372070 3.490029 20 H 2.528575 2.680462 4.067659 4.744517 4.770792 21 H 3.061324 2.813529 4.163044 4.796579 5.164685 22 H 2.524681 1.258556 2.173532 2.612643 2.956490 23 O 3.485810 2.680087 3.567185 3.824734 4.157185 24 C 4.099373 3.712593 4.284073 4.522357 4.446917 25 C 3.567343 3.997567 4.459390 4.976430 4.176006 26 H 4.530128 5.043715 5.361449 5.818638 4.884708 27 H 2.970892 3.503448 3.706627 4.311873 3.184974 28 H 3.302459 4.133801 4.853164 5.510377 4.669401 29 C 5.313912 5.018144 5.755582 5.944315 5.993877 30 H 5.955085 5.291457 6.037549 6.057822 6.477273 31 H 6.032617 5.902346 6.499905 6.679585 6.536205 32 H 5.173819 5.150086 6.092479 6.419409 6.380878 33 C 4.983980 4.214566 4.317546 4.247710 4.359236 34 H 5.657630 4.525495 4.668292 4.382125 4.983623 35 H 4.581548 3.719506 3.504491 3.397922 3.417340 36 H 5.734249 5.208796 5.214043 5.160296 5.012518 37 Br 4.126753 3.179369 2.385689 2.660827 3.035238 16 17 18 19 20 16 H 0.000000 17 H 1.774995 0.000000 18 H 1.772453 1.775598 0.000000 19 H 3.856050 4.259458 3.847613 0.000000 20 H 4.752999 5.832383 4.646763 2.868096 0.000000 21 H 5.494739 6.102831 5.009773 2.546181 1.761157 22 H 2.794928 3.929285 3.343381 1.833126 2.417666 23 O 3.681028 5.112831 4.537797 2.985205 2.527052 24 C 3.664267 5.336261 4.829849 4.224349 3.560007 25 C 3.343343 5.095316 4.262969 4.797754 3.721798 26 H 3.935179 5.691385 4.972607 5.857988 4.767724 27 H 2.359058 4.082460 3.230720 4.453548 3.839810 28 H 4.014999 5.673488 4.545637 4.897914 3.187435 29 C 5.204631 6.887136 6.328112 5.356117 4.190306 30 H 5.741546 7.323236 6.934174 5.425230 4.580966 31 H 5.631699 7.367764 6.859990 6.332854 5.153680 32 H 5.691171 7.358882 6.559518 5.461471 3.736978 33 C 3.448375 5.001449 5.015532 4.697344 4.853034 34 H 4.194895 5.564050 5.746139 4.766040 5.198147 35 H 2.511173 3.958830 4.182261 4.302909 4.932233 36 H 3.989477 5.564800 5.620040 5.764078 5.728854 37 Br 4.075462 3.010518 3.213487 3.327485 5.564704 21 22 23 24 25 21 H 0.000000 22 H 3.236722 0.000000 23 O 3.831222 1.457201 0.000000 24 C 5.068233 2.475335 1.385389 0.000000 25 C 5.320596 2.992085 2.444012 1.551697 0.000000 26 H 6.401147 4.036103 3.397780 2.222242 1.099311 27 H 5.223200 2.737555 2.752268 2.191808 1.097248 28 H 4.870276 3.239790 2.689345 2.181982 1.096861 29 C 5.790604 3.775225 2.380270 1.551778 2.510938 30 H 6.006016 4.064882 2.637444 2.184102 3.474207 31 H 6.808037 4.659036 3.352991 2.224584 2.769330 32 H 5.393717 3.991895 2.633075 2.182071 2.762583 33 C 6.147209 3.092978 2.421887 1.552247 2.520240 34 H 6.351715 3.431002 2.673365 2.183463 3.480538 35 H 6.040900 2.815998 2.703997 2.186699 2.780056 36 H 7.127483 4.104183 3.385881 2.228145 2.781819 37 Br 4.923021 4.328114 5.774318 6.630997 6.701373 26 27 28 29 30 26 H 0.000000 27 H 1.774167 0.000000 28 H 1.779359 1.771141 0.000000 29 C 2.761465 3.478680 2.766848 0.000000 30 H 3.774976 4.333731 3.773463 1.097331 0.000000 31 H 2.564223 3.780199 3.129755 1.099659 1.779822 32 H 3.114135 3.776636 2.564491 1.098038 1.771416 33 C 2.797474 2.762688 3.479777 2.520107 2.761048 34 H 3.801968 3.776191 4.328239 2.760723 2.546757 35 H 3.169316 2.570067 3.775448 3.482672 3.765512 36 H 2.608617 3.108053 3.801929 2.798754 3.139776 37 Br 7.607083 5.869226 6.941116 8.064705 8.305553 31 32 33 34 35 31 H 0.000000 32 H 1.781964 0.000000 33 C 2.794635 3.480284 0.000000 34 H 3.137390 3.762548 1.097565 0.000000 35 H 3.809739 4.331276 1.097796 1.771040 0.000000 36 H 2.623789 3.813690 1.099685 1.780266 1.776027 37 Br 8.854397 8.294877 6.684312 6.955328 5.822360 36 37 36 H 0.000000 37 Br 7.564739 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550172 2.298974 -0.335875 2 6 0 -0.772826 3.530710 0.549411 3 6 0 -1.705073 4.570460 -0.082339 4 1 0 -1.854883 5.432887 0.578358 5 1 0 -1.297522 4.943840 -1.030339 6 1 0 -2.690567 4.137825 -0.295724 7 1 0 -1.188069 3.210469 1.516287 8 1 0 0.196186 3.999412 0.776617 9 6 0 0.377010 1.248963 0.290226 10 1 0 1.391855 1.660644 0.410443 11 1 0 0.011463 1.016008 1.300975 12 6 0 0.447617 -0.027804 -0.551279 13 6 0 1.299964 -1.103182 -0.113278 14 1 0 1.463928 -1.880480 -0.856634 15 6 0 1.233472 -1.626764 1.299567 16 1 0 0.262018 -2.125537 1.437555 17 1 0 2.020825 -2.357406 1.496209 18 1 0 1.305905 -0.825179 2.038352 19 1 0 0.636723 0.212683 -1.605707 20 1 0 -1.505208 1.808297 -0.560659 21 1 0 -0.130021 2.621566 -1.301692 22 1 0 -0.726062 -0.480134 -0.594186 23 8 0 -2.144313 -0.612735 -0.901455 24 6 0 -2.973421 -1.405395 -0.124554 25 6 0 -2.900674 -1.042816 1.382433 26 1 0 -3.601401 -1.627259 1.995534 27 1 0 -1.889719 -1.217923 1.771354 28 1 0 -3.129986 0.021057 1.519152 29 6 0 -4.434340 -1.187912 -0.600400 30 1 0 -4.525269 -1.455834 -1.660629 31 1 0 -5.163809 -1.782711 -0.031769 32 1 0 -4.701273 -0.127355 -0.502147 33 6 0 -2.618529 -2.907513 -0.289367 34 1 0 -2.688491 -3.191906 -1.347135 35 1 0 -1.585004 -3.087288 0.034153 36 1 0 -3.273767 -3.573895 0.290206 37 35 0 3.582814 -0.414749 -0.191835 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5151109 0.2608351 0.1871641 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.5310957649 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999958 -0.007367 -0.001038 -0.005443 Ang= -1.06 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= 21226800. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1003. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2413 950. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1003. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2647 2645. Error on total polarization charges = 0.01027 SCF Done: E(RB3LYP) = -3080.64319727 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0068 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 -0.000110541 -0.000376480 0.000036760 2 6 0.000053730 -0.000055057 -0.000030009 3 6 -0.000025433 -0.000052019 -0.000000267 4 1 0.000006941 -0.000044442 -0.000011254 5 1 -0.000013181 -0.000021503 -0.000032825 6 1 0.000000910 -0.000005095 0.000016545 7 1 0.000044544 0.000026249 -0.000021996 8 1 -0.000051210 0.000064381 0.000016042 9 6 -0.000105052 0.000046463 -0.000226091 10 1 -0.000112786 0.000336416 0.000217717 11 1 -0.000157693 -0.000230476 -0.000143371 12 6 -0.000281525 0.000209742 0.000214786 13 6 -0.000460561 0.000569216 0.000588612 14 1 -0.000212388 -0.000154231 0.000087751 15 6 0.000609451 0.000053352 -0.000340933 16 1 0.000171262 -0.000017093 0.000098649 17 1 0.000102487 -0.000038338 -0.000073851 18 1 -0.000190297 0.000058892 0.000303282 19 1 -0.000013131 0.000049269 -0.000118739 20 1 0.000534389 0.000318984 0.000617681 21 1 0.000076529 0.000171996 -0.000106142 22 1 0.000125662 0.000172161 -0.000174636 23 8 0.000516139 -0.000842798 -0.000155162 24 6 -0.000040153 0.000009271 -0.000380870 25 6 -0.000237344 -0.000324187 -0.000028881 26 1 0.000101064 0.000022540 0.000014868 27 1 0.000013854 -0.000155379 0.000004803 28 1 0.000171609 0.000251453 0.000196056 29 6 -0.000036892 -0.000046209 -0.000024743 30 1 -0.000123195 -0.000066419 -0.000000446 31 1 0.000045225 -0.000032593 -0.000008262 32 1 -0.000418185 0.000314838 -0.000175154 33 6 -0.000142617 0.000140383 0.000030090 34 1 -0.000065366 -0.000011377 0.000087968 35 1 -0.000068803 0.000210091 0.000098678 36 1 0.000164638 0.000038768 -0.000124951 37 35 0.000127922 -0.000590770 -0.000451708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842798 RMS 0.000227893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002619433 RMS 0.000351477 Search for a saddle point. Step number 67 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 18 20 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 42 43 46 47 48 49 50 51 52 55 57 58 60 61 62 63 64 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 --- -0.03038 0.00036 0.00156 0.00241 0.00290 Eigenvalues --- 0.00327 0.00439 0.00498 0.00631 0.00760 Eigenvalues --- 0.01421 0.01774 0.01963 0.02779 0.02919 Eigenvalues --- 0.03328 0.03397 0.03618 0.03822 0.03991 Eigenvalues --- 0.04029 0.04140 0.04188 0.04481 0.04559 Eigenvalues --- 0.04581 0.04604 0.04670 0.04719 0.04725 Eigenvalues --- 0.04831 0.04865 0.04890 0.05380 0.05983 Eigenvalues --- 0.06344 0.06644 0.06788 0.06890 0.07190 Eigenvalues --- 0.07473 0.07604 0.07782 0.08694 0.09794 Eigenvalues --- 0.10050 0.11316 0.11466 0.11766 0.11978 Eigenvalues --- 0.12314 0.12403 0.12473 0.12499 0.12872 Eigenvalues --- 0.13335 0.13596 0.13658 0.14241 0.14456 Eigenvalues --- 0.14600 0.15528 0.16127 0.16355 0.17446 Eigenvalues --- 0.17745 0.18005 0.18695 0.20246 0.22078 Eigenvalues --- 0.22883 0.24312 0.24530 0.25750 0.27887 Eigenvalues --- 0.28467 0.29562 0.31400 0.31948 0.32303 Eigenvalues --- 0.32467 0.32635 0.32706 0.32747 0.32930 Eigenvalues --- 0.33007 0.33087 0.33141 0.33271 0.33331 Eigenvalues --- 0.33441 0.33469 0.33547 0.33642 0.33820 Eigenvalues --- 0.33851 0.33958 0.34061 0.34219 0.34302 Eigenvalues --- 0.34482 0.38651 0.44516 0.70469 1.57397 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A36 R14 1 0.71240 -0.39959 -0.39719 0.11179 0.10329 D62 D61 D52 D38 D53 1 0.09709 0.09402 0.08849 0.08552 0.08537 RFO step: Lambda0=9.342519119D-06 Lambda=-4.49484623D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07414338 RMS(Int)= 0.00174751 Iteration 2 RMS(Cart)= 0.00229247 RMS(Int)= 0.00003246 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00003244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89719 -0.00009 0.00000 0.00003 0.00003 2.89722 R2 2.89948 0.00056 0.00000 0.00056 0.00056 2.90004 R3 2.07301 0.00014 0.00000 0.00129 0.00129 2.07430 R4 2.08161 -0.00007 0.00000 -0.00029 -0.00029 2.08132 R5 2.89645 -0.00002 0.00000 -0.00021 -0.00021 2.89624 R6 2.07855 -0.00000 0.00000 -0.00002 -0.00002 2.07853 R7 2.07895 -0.00001 0.00000 -0.00012 -0.00012 2.07883 R8 2.07246 -0.00001 0.00000 -0.00005 -0.00005 2.07241 R9 2.07372 0.00002 0.00000 0.00001 0.00001 2.07373 R10 2.07346 -0.00002 0.00000 -0.00001 -0.00001 2.07345 R11 2.08200 -0.00014 0.00000 0.00026 0.00026 2.08225 R12 2.07827 -0.00020 0.00000 -0.00038 -0.00038 2.07789 R13 2.89273 0.00031 0.00000 -0.00148 -0.00148 2.89125 R14 2.72198 -0.00019 0.00000 0.00191 0.00191 2.72389 R15 2.07476 0.00003 0.00000 0.00019 0.00019 2.07494 R16 2.37833 -0.00003 0.00000 -0.00745 -0.00745 2.37088 R17 2.05594 -0.00002 0.00000 -0.00049 -0.00049 2.05546 R18 2.85010 -0.00068 0.00000 0.00374 0.00367 2.85377 R19 4.50830 0.00006 0.00000 -0.01819 -0.01816 4.49013 R20 2.08002 0.00000 0.00000 -0.00065 -0.00065 2.07937 R21 2.06355 -0.00007 0.00000 0.00004 0.00004 2.06359 R22 2.06455 0.00011 0.00000 0.00062 0.00067 2.06523 R23 6.07261 0.00039 0.00000 -0.03502 -0.03503 6.03758 R24 2.75371 -0.00026 0.00000 0.00955 0.00955 2.76326 R25 2.61801 0.00051 0.00000 -0.00068 -0.00068 2.61733 R26 2.93228 0.00009 0.00000 0.00046 0.00046 2.93274 R27 2.93243 -0.00031 0.00000 -0.00030 -0.00030 2.93214 R28 2.93332 0.00007 0.00000 0.00122 0.00122 2.93455 R29 2.07740 0.00000 0.00000 0.00037 0.00037 2.07777 R30 2.07350 0.00006 0.00000 0.00012 0.00012 2.07362 R31 2.07277 0.00020 0.00000 0.00088 0.00088 2.07365 R32 2.07365 -0.00004 0.00000 0.00007 0.00007 2.07373 R33 2.07805 -0.00004 0.00000 -0.00007 -0.00007 2.07799 R34 2.07499 -0.00046 0.00000 -0.00115 -0.00115 2.07384 R35 2.07410 -0.00010 0.00000 -0.00026 -0.00026 2.07384 R36 2.07453 -0.00004 0.00000 -0.00024 -0.00024 2.07429 R37 2.07810 0.00001 0.00000 -0.00009 -0.00009 2.07801 A1 1.98443 -0.00015 0.00000 -0.00005 -0.00005 1.98438 A2 1.92970 -0.00042 0.00000 -0.00251 -0.00252 1.92718 A3 1.90329 0.00000 0.00000 0.00030 0.00030 1.90359 A4 1.87927 0.00064 0.00000 0.00523 0.00523 1.88450 A5 1.90467 -0.00007 0.00000 -0.00020 -0.00020 1.90447 A6 1.85813 0.00001 0.00000 -0.00293 -0.00294 1.85519 A7 1.97723 -0.00013 0.00000 -0.00004 -0.00004 1.97718 A8 1.90552 0.00005 0.00000 0.00030 0.00030 1.90582 A9 1.91094 0.00002 0.00000 -0.00070 -0.00070 1.91024 A10 1.90731 0.00010 0.00000 0.00041 0.00041 1.90772 A11 1.90906 -0.00001 0.00000 0.00009 0.00009 1.90915 A12 1.84941 -0.00003 0.00000 -0.00005 -0.00005 1.84936 A13 1.94790 0.00001 0.00000 0.00004 0.00004 1.94794 A14 1.94013 -0.00005 0.00000 -0.00055 -0.00055 1.93958 A15 1.93796 0.00002 0.00000 0.00037 0.00037 1.93833 A16 1.87927 0.00001 0.00000 0.00007 0.00007 1.87934 A17 1.88025 0.00000 0.00000 -0.00004 -0.00004 1.88022 A18 1.87520 0.00002 0.00000 0.00012 0.00012 1.87532 A19 1.92350 -0.00049 0.00000 -0.00266 -0.00266 1.92084 A20 1.89561 -0.00018 0.00000 0.00093 0.00093 1.89653 A21 1.95448 0.00140 0.00000 0.00193 0.00193 1.95641 A22 1.85984 0.00007 0.00000 -0.00297 -0.00297 1.85687 A23 1.90621 -0.00056 0.00000 0.00437 0.00437 1.91058 A24 1.92185 -0.00030 0.00000 -0.00190 -0.00190 1.91995 A25 2.07468 -0.00083 0.00000 -0.00517 -0.00519 2.06949 A26 1.93179 0.00016 0.00000 0.00338 0.00342 1.93521 A27 1.84990 0.00151 0.00000 0.00896 0.00897 1.85887 A28 1.93226 0.00035 0.00000 -0.00038 -0.00040 1.93186 A29 1.86908 -0.00074 0.00000 0.00467 0.00468 1.87375 A30 1.77890 -0.00036 0.00000 -0.01213 -0.01213 1.76677 A31 1.99853 0.00013 0.00000 0.00076 0.00073 1.99926 A32 2.11524 -0.00020 0.00000 -0.00466 -0.00474 2.11050 A33 1.91854 -0.00003 0.00000 0.00044 0.00053 1.91907 A34 1.98087 0.00005 0.00000 0.00125 0.00134 1.98221 A35 1.61027 -0.00027 0.00000 -0.00464 -0.00464 1.60562 A36 1.74489 0.00034 0.00000 0.00832 0.00826 1.75314 A37 1.88984 0.00000 0.00000 0.00169 0.00177 1.89161 A38 1.94893 -0.00015 0.00000 -0.00221 -0.00222 1.94671 A39 1.95609 0.00001 0.00000 -0.00103 -0.00120 1.95489 A40 1.88662 0.00009 0.00000 0.00262 0.00260 1.88922 A41 1.88201 0.00007 0.00000 0.00006 0.00009 1.88210 A42 1.89794 -0.00001 0.00000 -0.00088 -0.00081 1.89714 A43 1.23596 0.00000 0.00000 0.01830 0.01820 1.25416 A44 2.11331 -0.00155 0.00000 -0.02224 -0.02224 2.09106 A45 1.96370 -0.00025 0.00000 -0.00442 -0.00442 1.95928 A46 1.88733 0.00022 0.00000 0.00392 0.00393 1.89126 A47 1.93618 0.00022 0.00000 0.00495 0.00495 1.94113 A48 1.88515 0.00016 0.00000 0.00144 0.00144 1.88658 A49 1.89496 0.00002 0.00000 -0.00067 -0.00067 1.89429 A50 1.89474 -0.00037 0.00000 -0.00541 -0.00541 1.88933 A51 1.96875 -0.00006 0.00000 0.00123 0.00123 1.96998 A52 1.92852 -0.00009 0.00000 -0.00307 -0.00307 1.92545 A53 1.91547 0.00018 0.00000 0.00202 0.00202 1.91750 A54 1.88049 0.00011 0.00000 0.00175 0.00175 1.88224 A55 1.88902 -0.00017 0.00000 -0.00171 -0.00171 1.88731 A56 1.87887 0.00001 0.00000 -0.00028 -0.00028 1.87860 A57 1.91779 -0.00016 0.00000 -0.00053 -0.00053 1.91726 A58 1.97159 0.00006 0.00000 -0.00020 -0.00020 1.97138 A59 1.91431 0.00002 0.00000 0.00119 0.00119 1.91550 A60 1.88871 0.00005 0.00000 -0.00013 -0.00013 1.88857 A61 1.87773 0.00015 0.00000 0.00110 0.00110 1.87883 A62 1.89115 -0.00011 0.00000 -0.00138 -0.00138 1.88976 A63 1.91612 0.00001 0.00000 -0.00142 -0.00142 1.91470 A64 1.92030 0.00008 0.00000 0.00429 0.00429 1.92459 A65 1.97601 -0.00007 0.00000 -0.00208 -0.00208 1.97393 A66 1.87716 0.00004 0.00000 0.00143 0.00143 1.87858 A67 1.88907 -0.00003 0.00000 -0.00123 -0.00123 1.88784 A68 1.88221 -0.00001 0.00000 -0.00088 -0.00088 1.88133 A69 0.74112 -0.00017 0.00000 0.00577 0.00573 0.74685 A70 2.88816 0.00262 0.00000 0.01505 0.01506 2.90322 A71 2.93668 -0.00081 0.00000 -0.01100 -0.01099 2.92569 D1 -3.13719 -0.00034 0.00000 -0.01647 -0.01647 3.12953 D2 -1.00744 -0.00026 0.00000 -0.01576 -0.01575 -1.02319 D3 1.01003 -0.00026 0.00000 -0.01604 -0.01603 0.99400 D4 -1.02094 0.00008 0.00000 -0.01157 -0.01157 -1.03251 D5 1.10882 0.00015 0.00000 -0.01086 -0.01086 1.09796 D6 3.12629 0.00016 0.00000 -0.01114 -0.01114 3.11515 D7 1.01636 -0.00015 0.00000 -0.01640 -0.01640 0.99996 D8 -3.13707 -0.00007 0.00000 -0.01569 -0.01568 3.13043 D9 -1.11960 -0.00007 0.00000 -0.01597 -0.01596 -1.13557 D10 -1.12787 0.00028 0.00000 0.03037 0.03037 -1.09749 D11 0.90348 -0.00001 0.00000 0.02585 0.02586 0.92933 D12 3.02963 0.00039 0.00000 0.02535 0.02535 3.05499 D13 3.01114 0.00045 0.00000 0.02981 0.02981 3.04095 D14 -1.24070 0.00015 0.00000 0.02529 0.02529 -1.21541 D15 0.88545 0.00056 0.00000 0.02479 0.02479 0.91024 D16 1.00100 0.00013 0.00000 0.03058 0.03058 1.03158 D17 3.03235 -0.00016 0.00000 0.02606 0.02606 3.05841 D18 -1.12468 0.00024 0.00000 0.02556 0.02556 -1.09913 D19 3.12928 0.00007 0.00000 0.00335 0.00335 3.13262 D20 -1.05550 0.00005 0.00000 0.00309 0.00309 -1.05241 D21 1.03110 0.00005 0.00000 0.00312 0.00312 1.03422 D22 1.00052 0.00002 0.00000 0.00270 0.00270 1.00322 D23 3.09894 -0.00000 0.00000 0.00244 0.00244 3.10137 D24 -1.09766 -0.00000 0.00000 0.00247 0.00247 -1.09519 D25 -1.01690 0.00000 0.00000 0.00247 0.00247 -1.01443 D26 1.08151 -0.00002 0.00000 0.00221 0.00221 1.08372 D27 -3.11508 -0.00002 0.00000 0.00225 0.00225 -3.11284 D28 3.11907 -0.00022 0.00000 -0.01219 -0.01219 3.10688 D29 0.85401 -0.00012 0.00000 -0.01020 -0.01018 0.84383 D30 -1.06150 -0.00052 0.00000 -0.00218 -0.00219 -1.06369 D31 0.98350 -0.00014 0.00000 -0.01316 -0.01316 0.97034 D32 -1.28156 -0.00003 0.00000 -0.01117 -0.01116 -1.29272 D33 3.08612 -0.00044 0.00000 -0.00315 -0.00317 3.08295 D34 -1.05308 0.00028 0.00000 -0.01103 -0.01103 -1.06410 D35 2.96505 0.00038 0.00000 -0.00904 -0.00903 2.95603 D36 1.04954 -0.00002 0.00000 -0.00102 -0.00103 1.04851 D37 -2.92487 0.00022 0.00000 -0.04583 -0.04583 -2.97070 D38 0.87958 0.00023 0.00000 -0.04233 -0.04238 0.83720 D39 -1.14109 -0.00006 0.00000 -0.05077 -0.05075 -1.19184 D40 -0.66003 0.00002 0.00000 -0.04611 -0.04609 -0.70611 D41 -3.13876 0.00003 0.00000 -0.04261 -0.04264 3.10179 D42 1.12375 -0.00026 0.00000 -0.05105 -0.05100 1.07274 D43 1.26549 -0.00062 0.00000 -0.05803 -0.05802 1.20747 D44 -1.21325 -0.00061 0.00000 -0.05453 -0.05457 -1.26782 D45 3.04926 -0.00090 0.00000 -0.06297 -0.06294 2.98633 D46 -1.58321 0.00018 0.00000 0.01527 0.01518 -1.56803 D47 0.70862 0.00019 0.00000 0.02468 0.02468 0.73330 D48 2.73750 -0.00037 0.00000 0.01301 0.01310 2.75060 D49 1.18149 -0.00013 0.00000 -0.03913 -0.03912 1.14236 D50 -3.02661 -0.00010 0.00000 -0.03615 -0.03612 -3.06273 D51 -0.89221 -0.00022 0.00000 -0.03966 -0.03965 -0.93186 D52 -1.30335 -0.00015 0.00000 -0.03552 -0.03552 -1.33887 D53 0.77174 -0.00012 0.00000 -0.03254 -0.03252 0.73922 D54 2.90614 -0.00024 0.00000 -0.03606 -0.03605 2.87009 D55 -2.99458 -0.00001 0.00000 -0.03446 -0.03446 -3.02903 D56 -0.91949 0.00002 0.00000 -0.03148 -0.03145 -0.95094 D57 1.21491 -0.00010 0.00000 -0.03500 -0.03498 1.17993 D58 1.79080 -0.00012 0.00000 0.00597 0.00611 1.79690 D59 -2.44823 -0.00010 0.00000 0.00492 0.00505 -2.44319 D60 -0.45273 -0.00007 0.00000 0.00624 0.00644 -0.44630 D61 -0.81200 0.00016 0.00000 0.02015 0.02025 -0.79174 D62 -2.89031 0.00010 0.00000 0.01865 0.01873 -2.87158 D63 1.35117 -0.00004 0.00000 0.01599 0.01603 1.36720 D64 0.68117 -0.00018 0.00000 -0.01592 -0.01596 0.66521 D65 0.93571 0.00037 0.00000 0.04239 0.04239 0.97811 D66 3.01625 0.00056 0.00000 0.04408 0.04407 3.06032 D67 -1.19099 0.00036 0.00000 0.04280 0.04281 -1.14818 D68 3.08083 0.00004 0.00000 0.02768 0.02768 3.10851 D69 -1.09627 0.00008 0.00000 0.02859 0.02858 -1.06768 D70 0.97307 0.00016 0.00000 0.02762 0.02762 1.00069 D71 0.99902 -0.00018 0.00000 0.02455 0.02455 1.02357 D72 3.10510 -0.00014 0.00000 0.02545 0.02545 3.13055 D73 -1.10874 -0.00006 0.00000 0.02448 0.02448 -1.08426 D74 -1.05242 0.00017 0.00000 0.03054 0.03054 -1.02188 D75 1.05366 0.00021 0.00000 0.03144 0.03145 1.08511 D76 3.12300 0.00029 0.00000 0.03048 0.03048 -3.12971 D77 1.03221 0.00007 0.00000 0.00560 0.00560 1.03781 D78 -3.14007 0.00005 0.00000 0.00491 0.00491 -3.13516 D79 -1.02852 -0.00004 0.00000 0.00386 0.00385 -1.02466 D80 -3.12141 -0.00001 0.00000 0.00343 0.00343 -3.11798 D81 -1.01050 -0.00003 0.00000 0.00274 0.00275 -1.00776 D82 1.10105 -0.00012 0.00000 0.00169 0.00169 1.10274 D83 -1.06982 -0.00011 0.00000 0.00049 0.00049 -1.06933 D84 1.04108 -0.00012 0.00000 -0.00019 -0.00019 1.04089 D85 -3.13055 -0.00021 0.00000 -0.00125 -0.00125 -3.13180 D86 -0.99980 -0.00006 0.00000 0.01963 0.01964 -0.98016 D87 1.06284 0.00003 0.00000 0.02311 0.02311 1.08595 D88 -3.11297 0.00002 0.00000 0.02364 0.02364 -3.08934 D89 3.11699 0.00009 0.00000 0.02237 0.02238 3.13937 D90 -1.10356 0.00019 0.00000 0.02585 0.02585 -1.07771 D91 1.00381 0.00018 0.00000 0.02637 0.02638 1.03019 D92 1.07168 0.00010 0.00000 0.02400 0.02400 1.09568 D93 3.13431 0.00020 0.00000 0.02748 0.02748 -3.12140 D94 -1.04150 0.00019 0.00000 0.02801 0.02800 -1.01350 Item Value Threshold Converged? Maximum Force 0.002619 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.306105 0.001800 NO RMS Displacement 0.073958 0.001200 NO Predicted change in Energy=-2.353630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214830 -0.102427 -0.234593 2 6 0 0.621661 -0.102033 1.243587 3 6 0 2.138215 -0.168991 1.454576 4 1 0 2.398641 -0.158047 2.519820 5 1 0 2.558296 -1.084052 1.018204 6 1 0 2.640397 0.682838 0.979085 7 1 0 0.226913 0.803625 1.727074 8 1 0 0.143998 -0.950718 1.755175 9 6 0 -1.302843 -0.052536 -0.456599 10 1 0 -1.776174 -0.954078 -0.035505 11 1 0 -1.712144 0.802117 0.101168 12 6 0 -1.664014 0.068170 -1.938437 13 6 0 -3.056750 0.082641 -2.309603 14 1 0 -3.240404 0.001787 -3.378633 15 6 0 -4.041462 0.976035 -1.593541 16 1 0 -3.774613 2.023145 -1.801224 17 1 0 -5.062511 0.807811 -1.942301 18 1 0 -4.012892 0.831780 -0.510610 19 1 0 -1.110611 -0.667202 -2.537272 20 1 0 0.661638 0.754556 -0.755002 21 1 0 0.620842 -1.004252 -0.719278 22 1 0 -1.157829 1.142753 -2.342300 23 8 0 -0.177902 2.142675 -2.764299 24 6 0 -0.521403 3.484427 -2.768418 25 6 0 -1.019785 3.967918 -1.380479 26 1 0 -1.263872 5.039861 -1.363701 27 1 0 -1.919254 3.413563 -1.084267 28 1 0 -0.249272 3.781166 -0.621821 29 6 0 0.737786 4.310173 -3.142738 30 1 0 1.101072 4.007495 -4.133003 31 1 0 0.550051 5.393483 -3.161983 32 1 0 1.539280 4.112594 -2.419604 33 6 0 -1.626024 3.778576 -3.819500 34 1 0 -1.291965 3.445638 -4.810409 35 1 0 -2.541643 3.225200 -3.573960 36 1 0 -1.885527 4.845105 -3.885660 37 35 0 -4.027925 -2.046391 -1.897557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533143 0.000000 3 C 2.560690 1.532624 0.000000 4 H 3.515525 2.188508 1.096670 0.000000 5 H 2.832829 2.183051 1.097372 1.771390 0.000000 6 H 2.823655 2.182036 1.097220 1.771835 1.769229 7 H 2.160837 1.099911 2.161785 2.503929 3.082397 8 H 2.164207 1.100068 2.162951 2.509267 2.527793 9 C 1.534636 2.568423 3.937897 4.750914 4.259984 10 H 2.174637 2.848099 4.261355 4.959076 4.462603 11 H 2.155032 2.751228 4.195239 4.865218 4.757651 12 C 2.542094 3.921550 5.101542 6.035925 5.281784 13 C 3.878550 5.117614 6.420282 7.289893 6.630551 14 H 4.672739 6.024221 7.233161 8.161870 7.357727 15 C 4.596285 5.563833 6.985020 7.725335 7.390668 16 H 4.784145 5.754519 7.096987 7.844622 7.596683 17 H 5.620954 6.579324 8.021431 8.747124 8.391688 18 H 4.338498 5.042647 6.534494 7.160378 7.013429 19 H 2.716265 4.197032 5.170873 6.176428 5.126017 20 H 1.097672 2.174788 2.813442 3.817654 3.181517 21 H 1.101387 2.160287 2.779518 3.790565 2.603640 22 H 2.806616 4.192215 5.196233 6.162854 5.482812 23 O 3.405016 4.662743 5.339205 6.312987 5.675022 24 C 4.452846 5.501407 6.185040 7.054059 6.685362 25 C 4.405115 5.113177 5.926594 6.627334 6.639183 26 H 5.468507 6.065663 6.830009 7.450771 7.601628 27 H 4.199816 4.922863 5.978585 6.662587 6.685611 28 H 3.930348 4.395169 5.061152 5.691990 5.851707 29 C 5.310539 6.222612 6.569582 7.401891 7.051622 30 H 5.733628 6.784231 7.052641 7.955846 7.387984 31 H 6.235945 7.043783 7.401081 8.155958 7.966522 32 H 4.928980 5.658982 5.805167 6.585953 6.313640 33 C 5.594862 6.763584 7.587401 8.478320 8.034741 34 H 5.983084 7.273157 8.005106 8.963224 8.325584 35 H 5.461009 6.654753 7.662101 8.543239 8.103518 36 H 6.497682 7.554426 8.357618 9.187807 8.885401 37 Br 4.954333 5.938515 7.265171 8.023703 7.266778 6 7 8 9 10 6 H 0.000000 7 H 2.529621 0.000000 8 H 3.082666 1.756526 0.000000 9 C 4.260412 2.800285 2.791420 0.000000 10 H 4.818194 3.195085 2.625568 1.101880 0.000000 11 H 4.441799 2.530517 3.041945 1.099574 1.762668 12 C 5.236192 4.189567 4.236722 1.529986 2.163035 13 C 6.605542 5.253287 5.275892 2.555012 2.808235 14 H 7.351011 6.223623 6.222333 3.506476 3.772817 15 C 7.166003 5.410659 5.695994 3.138571 3.359217 16 H 7.118911 5.472507 6.070202 3.496586 3.996921 17 H 8.239229 6.437572 6.623555 4.133111 4.188094 18 H 6.819650 4.794160 5.058737 2.851192 2.901365 19 H 5.315772 4.704993 4.481018 2.178065 2.604632 20 H 2.632050 2.520337 3.078457 2.144675 3.062685 21 H 3.131982 3.067285 2.520548 2.162250 2.493140 22 H 5.066521 4.311882 4.781911 2.237323 3.178105 23 O 4.907836 4.704186 5.486196 3.377858 4.426135 24 C 5.647093 5.287356 6.369943 4.297123 5.361305 25 C 5.454927 4.606940 5.948084 4.134941 5.158210 26 H 6.302032 5.451699 6.899023 5.172704 6.160671 27 H 5.701290 4.395617 5.600571 3.576000 4.494070 28 H 4.529097 3.822278 5.309943 3.979270 5.009764 29 C 5.810930 6.022619 7.212427 5.514775 6.609632 30 H 6.289381 6.735685 7.756966 5.981523 7.048777 31 H 6.611215 6.713724 8.036928 6.357000 7.448337 32 H 4.952451 5.465027 6.709151 5.411040 6.507482 33 C 7.128279 6.561112 7.521715 5.107932 6.061285 34 H 7.524279 7.212899 8.030992 5.585070 6.510889 35 H 7.351691 6.452124 7.283587 4.690002 5.529284 36 H 7.840548 7.231788 8.338439 6.007069 6.961766 37 Br 7.758239 6.274089 5.652247 3.671224 3.119418 11 12 13 14 15 11 H 0.000000 12 C 2.168175 0.000000 13 C 2.852617 1.441418 0.000000 14 H 3.883957 2.136253 1.087700 0.000000 15 C 2.885829 2.568156 1.510150 2.185728 0.000000 16 H 3.060030 2.880170 2.130570 2.619062 1.100354 17 H 3.924379 3.478054 2.164222 2.456175 1.092004 18 H 2.380881 2.852896 2.170666 3.084020 1.092870 19 H 3.079303 1.098012 2.097989 2.385677 3.490092 20 H 2.523912 2.698204 4.085910 4.761936 4.782400 21 H 3.062502 2.803035 4.151524 4.795154 5.140325 22 H 2.528603 1.254615 2.175042 2.590928 2.983919 23 O 3.515949 2.682191 3.569069 3.786784 4.202239 24 C 4.104531 3.696653 4.267393 4.460282 4.479194 25 C 3.563277 3.991790 4.484181 4.965277 4.257616 26 H 4.506137 5.020772 5.355667 5.774844 4.927729 27 H 2.875379 3.462140 3.726981 4.318538 3.271799 28 H 3.396682 4.185847 4.940610 5.552530 4.815984 29 C 5.369501 5.021312 5.741484 5.868887 6.029734 30 H 6.009729 5.289623 6.001396 5.955098 6.487239 31 H 6.070117 5.895601 6.476157 6.594306 6.561695 32 H 5.280654 5.181697 6.113600 6.376822 6.454848 33 C 4.923247 4.160163 4.241073 4.130948 4.317808 34 H 5.593599 4.449038 4.547334 4.207911 4.899685 35 H 4.479506 3.662241 3.426312 3.304060 3.351158 36 H 5.680723 5.163318 5.151387 5.054751 4.987140 37 Br 4.179921 3.171926 2.376077 2.647415 3.037708 16 17 18 19 20 16 H 0.000000 17 H 1.776406 0.000000 18 H 1.772516 1.775391 0.000000 19 H 3.857025 4.259949 3.844157 0.000000 20 H 4.731197 5.846229 4.681551 2.887689 0.000000 21 H 5.445710 6.089322 4.988591 2.533107 1.759644 22 H 2.813435 3.939381 3.406344 1.821038 2.445541 23 O 3.725336 5.130004 4.637317 2.969326 2.582436 24 C 3.695157 5.335579 4.932011 4.199598 3.592440 25 C 3.398272 5.161933 4.421621 4.778155 3.680231 26 H 3.949155 5.716177 5.098316 5.828493 4.737292 27 H 2.426860 4.172077 3.373130 4.406561 3.720180 28 H 4.112136 5.809628 4.782895 4.919232 3.163520 29 C 5.233727 6.881208 6.449516 5.343915 4.283631 30 H 5.757356 7.281958 7.025634 5.412088 4.710160 31 H 5.649209 7.349616 6.975626 6.315059 5.227394 32 H 5.743313 7.398179 6.725668 5.466463 3.849360 33 C 3.430949 4.915157 5.032842 4.655610 4.875371 34 H 4.152375 5.422287 5.720487 4.702712 5.244503 35 H 2.471385 3.854978 4.156579 4.274737 4.930681 36 H 3.984593 5.492688 5.658924 5.727493 5.746448 37 Br 4.078550 3.036254 3.194951 3.289699 5.580568 21 22 23 24 25 21 H 0.000000 22 H 3.226065 0.000000 23 O 3.837089 1.462253 0.000000 24 C 5.064774 2.463748 1.385030 0.000000 25 C 5.277435 2.987594 2.440336 1.551942 0.000000 26 H 6.363861 4.019497 3.396276 2.223480 1.099509 27 H 5.109050 2.705365 2.733125 2.189834 1.097313 28 H 4.864855 3.278223 2.698140 2.184030 1.097328 29 C 5.842084 3.777116 2.383222 1.551621 2.512319 30 H 6.082906 4.063988 2.643233 2.183602 3.475052 31 H 6.848564 4.653756 3.354969 2.224275 2.769544 32 H 5.469620 4.012521 2.635927 2.182357 2.765777 33 C 6.126599 3.057596 2.426248 1.552895 2.520357 34 H 6.340166 3.378289 2.669347 2.182887 3.480126 35 H 6.003231 2.787206 2.722992 2.190312 2.771109 36 H 7.107942 4.076631 3.387707 2.227220 2.791934 37 Br 4.907691 4.313454 5.755189 6.606364 6.744494 26 27 28 29 30 26 H 0.000000 27 H 1.775515 0.000000 28 H 1.778795 1.771392 0.000000 29 C 2.775616 3.478659 2.758469 0.000000 30 H 3.785204 4.332426 3.768694 1.097368 0.000000 31 H 2.578600 3.786086 3.113021 1.099625 1.779738 32 H 3.135668 3.772695 2.557495 1.097431 1.771669 33 C 2.784410 2.775016 3.481465 2.515591 2.754585 34 H 3.797648 3.778711 4.329441 2.765581 2.549743 35 H 3.132242 2.573212 3.778782 3.481059 3.767478 36 H 2.604738 3.146149 3.802886 2.778463 3.111678 37 Br 7.624957 5.909233 7.061597 8.041666 8.243384 31 32 33 34 35 31 H 0.000000 32 H 1.780556 0.000000 33 C 2.788468 3.477129 0.000000 34 H 3.147131 3.765200 1.097426 0.000000 35 H 3.798651 4.332891 1.097667 1.771749 0.000000 36 H 2.599320 3.796735 1.099638 1.779321 1.775313 37 Br 8.826572 8.318618 6.587355 6.792097 5.727917 36 37 36 H 0.000000 37 Br 7.485663 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541343 2.316629 -0.317486 2 6 0 -0.733813 3.569299 0.545242 3 6 0 -1.625213 4.627654 -0.113717 4 1 0 -1.751627 5.506664 0.529748 5 1 0 -1.196746 4.969453 -1.064409 6 1 0 -2.622850 4.224570 -0.328508 7 1 0 -1.168865 3.278720 1.512763 8 1 0 0.247528 4.010119 0.775017 9 6 0 0.363549 1.257450 0.326268 10 1 0 1.379361 1.661533 0.464043 11 1 0 -0.019550 1.031528 1.331881 12 6 0 0.433091 -0.023600 -0.507359 13 6 0 1.280645 -1.097051 -0.052341 14 1 0 1.413000 -1.903589 -0.770024 15 6 0 1.235614 -1.566554 1.382265 16 1 0 0.245522 -2.007518 1.572128 17 1 0 1.992644 -2.328672 1.578617 18 1 0 1.376164 -0.743325 2.087179 19 1 0 0.631245 0.206434 -1.562560 20 1 0 -1.510132 1.848158 -0.533972 21 1 0 -0.116396 2.611291 -1.289929 22 1 0 -0.737069 -0.471692 -0.570572 23 8 0 -2.147528 -0.623623 -0.925126 24 6 0 -2.974503 -1.408364 -0.138613 25 6 0 -2.977688 -0.954968 1.345619 26 1 0 -3.656564 -1.550426 1.972897 27 1 0 -1.969354 -1.035680 1.770878 28 1 0 -3.283990 0.096546 1.413628 29 6 0 -4.422974 -1.289187 -0.681989 30 1 0 -4.458392 -1.626513 -1.725624 31 1 0 -5.147618 -1.881461 -0.104687 32 1 0 -4.741843 -0.239320 -0.660653 33 6 0 -2.554344 -2.902176 -0.197546 34 1 0 -2.547922 -3.243871 -1.240401 35 1 0 -1.538800 -3.027545 0.199727 36 1 0 -3.222886 -3.561261 0.375046 37 35 0 3.562493 -0.457427 -0.224950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5059419 0.2625266 0.1873359 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.0438487102 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999978 0.006025 0.001133 0.002586 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= 21338667. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 877. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 2666 2509. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 877. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2666 2509. Error on total polarization charges = 0.01023 SCF Done: E(RB3LYP) = -3080.64344680 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0068 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 0.000047854 -0.000023532 -0.000062685 2 6 -0.000030950 -0.000019884 0.000000744 3 6 -0.000004210 -0.000021284 0.000002363 4 1 0.000002427 -0.000018006 -0.000004963 5 1 -0.000000705 -0.000002347 -0.000016220 6 1 0.000008971 -0.000004162 0.000001522 7 1 0.000013083 -0.000011710 -0.000003015 8 1 -0.000004216 -0.000000548 0.000007641 9 6 0.000098857 -0.000089140 -0.000051145 10 1 0.000044061 -0.000023665 0.000006731 11 1 0.000004932 0.000009532 0.000007730 12 6 -0.000107872 0.000066297 0.000000019 13 6 -0.000790010 0.001042082 0.000724037 14 1 -0.000063049 -0.000125046 0.000031866 15 6 0.000964267 -0.000817913 -0.000536722 16 1 0.000062076 0.000089764 0.000002187 17 1 -0.000001558 0.000074967 -0.000056796 18 1 -0.000077233 0.000032398 0.000025139 19 1 -0.000003452 0.000032510 -0.000041492 20 1 0.000005746 -0.000218273 -0.000026436 21 1 -0.000009940 -0.000006599 -0.000013187 22 1 -0.000105632 -0.000032945 -0.000092438 23 8 0.000250388 0.000124096 0.000073243 24 6 -0.000197480 0.000105791 -0.000093414 25 6 0.000064118 -0.000010505 0.000056766 26 1 0.000047276 0.000003621 0.000025543 27 1 -0.000073101 -0.000058089 -0.000003583 28 1 0.000030800 0.000049022 0.000166141 29 6 -0.000036264 0.000011997 -0.000021461 30 1 0.000060516 -0.000030495 0.000048899 31 1 -0.000015878 -0.000011579 -0.000040927 32 1 -0.000028101 0.000087164 0.000011470 33 6 -0.000039293 -0.000014444 0.000000915 34 1 -0.000012691 -0.000044472 0.000008687 35 1 -0.000014327 -0.000004817 0.000013695 36 1 0.000034737 0.000011104 -0.000034147 37 35 -0.000124150 -0.000150891 -0.000116705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042082 RMS 0.000202725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001170511 RMS 0.000148865 Search for a saddle point. Step number 68 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 17 20 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 46 47 48 49 50 51 52 54 55 57 58 60 61 62 63 64 66 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 --- -0.03035 0.00044 0.00128 0.00184 0.00334 Eigenvalues --- 0.00368 0.00480 0.00546 0.00748 0.00876 Eigenvalues --- 0.01315 0.01558 0.01990 0.02780 0.02925 Eigenvalues --- 0.03359 0.03414 0.03634 0.03844 0.03993 Eigenvalues --- 0.04028 0.04142 0.04179 0.04472 0.04555 Eigenvalues --- 0.04585 0.04607 0.04670 0.04720 0.04725 Eigenvalues --- 0.04831 0.04869 0.04897 0.05375 0.06009 Eigenvalues --- 0.06348 0.06657 0.06800 0.06947 0.07196 Eigenvalues --- 0.07477 0.07603 0.07792 0.08701 0.09804 Eigenvalues --- 0.10054 0.11324 0.11484 0.11765 0.11978 Eigenvalues --- 0.12314 0.12400 0.12485 0.12506 0.12888 Eigenvalues --- 0.13334 0.13598 0.13656 0.14237 0.14456 Eigenvalues --- 0.14601 0.15493 0.16127 0.16358 0.17447 Eigenvalues --- 0.17737 0.17954 0.18717 0.20244 0.22096 Eigenvalues --- 0.22889 0.24314 0.24534 0.25746 0.27888 Eigenvalues --- 0.28466 0.29561 0.31401 0.31949 0.32304 Eigenvalues --- 0.32469 0.32630 0.32704 0.32748 0.32930 Eigenvalues --- 0.33027 0.33109 0.33154 0.33274 0.33331 Eigenvalues --- 0.33444 0.33477 0.33562 0.33644 0.33828 Eigenvalues --- 0.33868 0.33963 0.34061 0.34223 0.34306 Eigenvalues --- 0.34482 0.38626 0.44480 0.69463 1.56691 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A36 R14 1 0.71447 -0.40008 -0.39492 0.11199 0.10325 D62 D61 D38 D52 A71 1 0.09698 0.09262 0.08462 0.08427 0.08275 RFO step: Lambda0=9.216036727D-08 Lambda=-4.07789135D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03190230 RMS(Int)= 0.00038320 Iteration 2 RMS(Cart)= 0.00049539 RMS(Int)= 0.00001599 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89722 0.00007 0.00000 -0.00010 -0.00010 2.89712 R2 2.90004 0.00003 0.00000 -0.00042 -0.00042 2.89962 R3 2.07430 -0.00015 0.00000 0.00032 0.00032 2.07462 R4 2.08132 -0.00000 0.00000 0.00009 0.00009 2.08141 R5 2.89624 0.00000 0.00000 -0.00003 -0.00003 2.89621 R6 2.07853 0.00000 0.00000 -0.00002 -0.00002 2.07851 R7 2.07883 -0.00000 0.00000 -0.00000 -0.00000 2.07882 R8 2.07241 0.00001 0.00000 -0.00002 -0.00002 2.07239 R9 2.07373 -0.00002 0.00000 -0.00000 -0.00000 2.07373 R10 2.07345 0.00001 0.00000 -0.00001 -0.00001 2.07344 R11 2.08225 0.00000 0.00000 0.00025 0.00025 2.08250 R12 2.07789 0.00002 0.00000 -0.00001 -0.00001 2.07788 R13 2.89125 0.00006 0.00000 -0.00013 -0.00013 2.89113 R14 2.72389 -0.00002 0.00000 -0.00038 -0.00038 2.72351 R15 2.07494 0.00000 0.00000 -0.00012 -0.00012 2.07482 R16 2.37088 0.00007 0.00000 0.00019 0.00019 2.37106 R17 2.05546 -0.00001 0.00000 -0.00013 -0.00013 2.05533 R18 2.85377 -0.00117 0.00000 0.00083 0.00080 2.85457 R19 4.49013 0.00018 0.00000 -0.00037 -0.00034 4.48980 R20 2.07937 0.00009 0.00000 -0.00027 -0.00027 2.07910 R21 2.06359 0.00001 0.00000 0.00011 0.00011 2.06370 R22 2.06523 -0.00002 0.00000 -0.00022 -0.00018 2.06505 R23 6.03758 -0.00005 0.00000 -0.03950 -0.03953 5.99805 R24 2.76326 0.00009 0.00000 0.00105 0.00105 2.76431 R25 2.61733 0.00006 0.00000 0.00011 0.00011 2.61743 R26 2.93274 0.00015 0.00000 0.00020 0.00020 2.93294 R27 2.93214 0.00000 0.00000 -0.00011 -0.00011 2.93203 R28 2.93455 0.00004 0.00000 0.00020 0.00020 2.93475 R29 2.07777 -0.00001 0.00000 -0.00008 -0.00008 2.07769 R30 2.07362 0.00009 0.00000 0.00014 0.00014 2.07377 R31 2.07365 0.00012 0.00000 -0.00072 -0.00072 2.07292 R32 2.07373 -0.00001 0.00000 -0.00013 -0.00013 2.07359 R33 2.07799 -0.00001 0.00000 -0.00011 -0.00011 2.07788 R34 2.07384 -0.00004 0.00000 0.00012 0.00012 2.07396 R35 2.07384 0.00002 0.00000 0.00009 0.00009 2.07392 R36 2.07429 0.00002 0.00000 -0.00016 -0.00016 2.07413 R37 2.07801 -0.00001 0.00000 0.00003 0.00003 2.07804 A1 1.98438 -0.00022 0.00000 0.00052 0.00052 1.98489 A2 1.92718 0.00005 0.00000 0.00093 0.00093 1.92812 A3 1.90359 0.00010 0.00000 -0.00039 -0.00039 1.90320 A4 1.88450 0.00009 0.00000 0.00065 0.00065 1.88515 A5 1.90447 0.00005 0.00000 -0.00067 -0.00067 1.90380 A6 1.85519 -0.00007 0.00000 -0.00116 -0.00116 1.85403 A7 1.97718 0.00010 0.00000 -0.00014 -0.00014 1.97705 A8 1.90582 -0.00003 0.00000 0.00057 0.00057 1.90639 A9 1.91024 -0.00002 0.00000 -0.00060 -0.00060 1.90964 A10 1.90772 -0.00005 0.00000 0.00049 0.00049 1.90821 A11 1.90915 -0.00002 0.00000 -0.00026 -0.00026 1.90888 A12 1.84936 0.00001 0.00000 -0.00005 -0.00005 1.84931 A13 1.94794 -0.00001 0.00000 0.00003 0.00003 1.94797 A14 1.93958 0.00001 0.00000 -0.00018 -0.00018 1.93940 A15 1.93833 0.00000 0.00000 0.00009 0.00009 1.93842 A16 1.87934 0.00000 0.00000 -0.00001 -0.00001 1.87933 A17 1.88022 -0.00001 0.00000 0.00004 0.00004 1.88026 A18 1.87532 -0.00000 0.00000 0.00003 0.00003 1.87536 A19 1.92084 -0.00018 0.00000 -0.00046 -0.00046 1.92037 A20 1.89653 0.00000 0.00000 0.00054 0.00054 1.89708 A21 1.95641 0.00023 0.00000 -0.00096 -0.00096 1.95545 A22 1.85687 0.00004 0.00000 -0.00038 -0.00038 1.85649 A23 1.91058 0.00003 0.00000 0.00138 0.00138 1.91195 A24 1.91995 -0.00013 0.00000 -0.00010 -0.00010 1.91985 A25 2.06949 0.00018 0.00000 0.00034 0.00034 2.06983 A26 1.93521 -0.00017 0.00000 0.00057 0.00057 1.93578 A27 1.85887 0.00030 0.00000 -0.00077 -0.00077 1.85810 A28 1.93186 0.00008 0.00000 0.00077 0.00076 1.93263 A29 1.87375 -0.00051 0.00000 -0.00081 -0.00081 1.87294 A30 1.76677 0.00011 0.00000 -0.00038 -0.00038 1.76639 A31 1.99926 0.00006 0.00000 0.00054 0.00054 1.99980 A32 2.11050 -0.00017 0.00000 -0.00021 -0.00025 2.11025 A33 1.91907 0.00014 0.00000 0.00088 0.00092 1.91999 A34 1.98221 0.00003 0.00000 0.00123 0.00127 1.98348 A35 1.60562 -0.00016 0.00000 -0.00160 -0.00161 1.60401 A36 1.75314 0.00014 0.00000 -0.00168 -0.00171 1.75144 A37 1.89161 -0.00010 0.00000 0.00094 0.00099 1.89260 A38 1.94671 0.00000 0.00000 -0.00005 -0.00009 1.94662 A39 1.95489 0.00016 0.00000 -0.00174 -0.00177 1.95312 A40 1.88922 0.00001 0.00000 0.00042 0.00042 1.88964 A41 1.88210 -0.00002 0.00000 0.00054 0.00053 1.88263 A42 1.89714 -0.00005 0.00000 -0.00002 0.00001 1.89715 A43 1.25416 -0.00012 0.00000 0.01630 0.01629 1.27045 A44 2.09106 -0.00066 0.00000 -0.00919 -0.00919 2.08187 A45 1.95928 0.00006 0.00000 0.00012 0.00012 1.95940 A46 1.89126 0.00009 0.00000 0.00118 0.00118 1.89244 A47 1.94113 -0.00019 0.00000 0.00054 0.00054 1.94168 A48 1.88658 -0.00005 0.00000 -0.00069 -0.00069 1.88590 A49 1.89429 0.00009 0.00000 -0.00191 -0.00191 1.89239 A50 1.88933 0.00000 0.00000 0.00076 0.00076 1.89009 A51 1.96998 -0.00003 0.00000 0.00017 0.00017 1.97015 A52 1.92545 -0.00008 0.00000 0.00191 0.00191 1.92736 A53 1.91750 0.00018 0.00000 -0.00148 -0.00148 1.91601 A54 1.88224 0.00004 0.00000 -0.00062 -0.00062 1.88163 A55 1.88731 -0.00008 0.00000 0.00083 0.00083 1.88814 A56 1.87860 -0.00003 0.00000 -0.00087 -0.00086 1.87773 A57 1.91726 0.00003 0.00000 -0.00065 -0.00065 1.91660 A58 1.97138 -0.00003 0.00000 -0.00061 -0.00061 1.97078 A59 1.91550 0.00005 0.00000 0.00174 0.00174 1.91724 A60 1.88857 -0.00000 0.00000 0.00013 0.00012 1.88870 A61 1.87883 -0.00003 0.00000 0.00029 0.00029 1.87912 A62 1.88976 -0.00002 0.00000 -0.00088 -0.00088 1.88889 A63 1.91470 -0.00003 0.00000 0.00190 0.00190 1.91660 A64 1.92459 -0.00001 0.00000 -0.00079 -0.00079 1.92380 A65 1.97393 0.00004 0.00000 -0.00049 -0.00049 1.97345 A66 1.87858 -0.00001 0.00000 -0.00033 -0.00033 1.87825 A67 1.88784 -0.00000 0.00000 -0.00084 -0.00084 1.88699 A68 1.88133 0.00001 0.00000 0.00052 0.00052 1.88185 A69 0.74685 -0.00018 0.00000 0.00549 0.00547 0.75232 A70 2.90322 0.00066 0.00000 -0.00229 -0.00229 2.90093 A71 2.92569 0.00062 0.00000 0.00587 0.00587 2.93156 D1 3.12953 0.00002 0.00000 -0.00092 -0.00092 3.12861 D2 -1.02319 0.00001 0.00000 0.00003 0.00003 -1.02316 D3 0.99400 -0.00001 0.00000 -0.00004 -0.00004 0.99395 D4 -1.03251 0.00003 0.00000 0.00099 0.00099 -1.03152 D5 1.09796 0.00001 0.00000 0.00194 0.00194 1.09990 D6 3.11515 -0.00001 0.00000 0.00186 0.00186 3.11701 D7 0.99996 0.00003 0.00000 -0.00011 -0.00011 0.99985 D8 3.13043 0.00001 0.00000 0.00083 0.00083 3.13126 D9 -1.13557 -0.00000 0.00000 0.00076 0.00076 -1.13481 D10 -1.09749 -0.00003 0.00000 0.01324 0.01324 -1.08425 D11 0.92933 -0.00007 0.00000 0.01284 0.01284 0.94217 D12 3.05499 -0.00009 0.00000 0.01247 0.01247 3.06745 D13 3.04095 -0.00001 0.00000 0.01122 0.01122 3.05217 D14 -1.21541 -0.00006 0.00000 0.01082 0.01082 -1.20459 D15 0.91024 -0.00007 0.00000 0.01045 0.01045 0.92069 D16 1.03158 -0.00001 0.00000 0.01260 0.01260 1.04418 D17 3.05841 -0.00005 0.00000 0.01219 0.01219 3.07060 D18 -1.09913 -0.00007 0.00000 0.01182 0.01182 -1.08730 D19 3.13262 -0.00002 0.00000 -0.00707 -0.00707 3.12555 D20 -1.05241 -0.00001 0.00000 -0.00720 -0.00720 -1.05961 D21 1.03422 -0.00000 0.00000 -0.00721 -0.00721 1.02700 D22 1.00322 -0.00001 0.00000 -0.00807 -0.00807 0.99515 D23 3.10137 -0.00001 0.00000 -0.00819 -0.00819 3.09318 D24 -1.09519 0.00000 0.00000 -0.00820 -0.00820 -1.10339 D25 -1.01443 0.00002 0.00000 -0.00813 -0.00813 -1.02256 D26 1.08372 0.00002 0.00000 -0.00825 -0.00825 1.07547 D27 -3.11284 0.00003 0.00000 -0.00827 -0.00827 -3.12111 D28 3.10688 0.00005 0.00000 0.00326 0.00326 3.11014 D29 0.84383 -0.00007 0.00000 0.00121 0.00121 0.84504 D30 -1.06369 -0.00027 0.00000 0.00179 0.00179 -1.06190 D31 0.97034 0.00010 0.00000 0.00352 0.00352 0.97386 D32 -1.29272 -0.00001 0.00000 0.00148 0.00148 -1.29124 D33 3.08295 -0.00021 0.00000 0.00206 0.00206 3.08500 D34 -1.06410 0.00011 0.00000 0.00324 0.00324 -1.06087 D35 2.95603 -0.00000 0.00000 0.00120 0.00120 2.95722 D36 1.04851 -0.00020 0.00000 0.00177 0.00177 1.05028 D37 -2.97070 0.00003 0.00000 -0.01396 -0.01396 -2.98466 D38 0.83720 0.00013 0.00000 -0.01684 -0.01685 0.82035 D39 -1.19184 -0.00005 0.00000 -0.01514 -0.01513 -1.20698 D40 -0.70611 0.00003 0.00000 -0.01201 -0.01201 -0.71812 D41 3.10179 0.00013 0.00000 -0.01488 -0.01490 3.08689 D42 1.07274 -0.00005 0.00000 -0.01319 -0.01318 1.05956 D43 1.20747 -0.00007 0.00000 -0.01251 -0.01251 1.19496 D44 -1.26782 0.00003 0.00000 -0.01539 -0.01540 -1.28322 D45 2.98633 -0.00016 0.00000 -0.01370 -0.01369 2.97264 D46 -1.56803 -0.00023 0.00000 -0.02947 -0.02947 -1.59750 D47 0.73330 -0.00034 0.00000 -0.03230 -0.03229 0.70101 D48 2.75060 -0.00026 0.00000 -0.03023 -0.03023 2.72037 D49 1.14236 -0.00012 0.00000 -0.02471 -0.02470 1.11766 D50 -3.06273 -0.00017 0.00000 -0.02362 -0.02361 -3.08634 D51 -0.93186 -0.00012 0.00000 -0.02494 -0.02493 -0.95679 D52 -1.33887 -0.00003 0.00000 -0.02732 -0.02732 -1.36619 D53 0.73922 -0.00008 0.00000 -0.02624 -0.02623 0.71300 D54 2.87009 -0.00003 0.00000 -0.02755 -0.02754 2.84255 D55 -3.02903 0.00008 0.00000 -0.02505 -0.02503 -3.05406 D56 -0.95094 0.00002 0.00000 -0.02397 -0.02394 -0.97488 D57 1.17993 0.00007 0.00000 -0.02528 -0.02525 1.15467 D58 1.79690 -0.00012 0.00000 0.00359 0.00365 1.80055 D59 -2.44319 -0.00009 0.00000 0.00370 0.00375 -2.43943 D60 -0.44630 -0.00008 0.00000 0.00441 0.00450 -0.44180 D61 -0.79174 -0.00009 0.00000 0.00910 0.00920 -0.78255 D62 -2.87158 -0.00005 0.00000 0.00863 0.00869 -2.86289 D63 1.36720 -0.00002 0.00000 0.00784 0.00790 1.37510 D64 0.66521 -0.00018 0.00000 -0.01086 -0.01084 0.65438 D65 0.97811 0.00001 0.00000 -0.00440 -0.00440 0.97371 D66 3.06032 0.00005 0.00000 -0.00441 -0.00441 3.05591 D67 -1.14818 -0.00001 0.00000 -0.00241 -0.00241 -1.15060 D68 3.10851 0.00009 0.00000 -0.03295 -0.03295 3.07556 D69 -1.06768 0.00006 0.00000 -0.03227 -0.03227 -1.09995 D70 1.00069 0.00009 0.00000 -0.03308 -0.03308 0.96761 D71 1.02357 -0.00002 0.00000 -0.03404 -0.03404 0.98953 D72 3.13055 -0.00005 0.00000 -0.03335 -0.03335 3.09720 D73 -1.08426 -0.00003 0.00000 -0.03416 -0.03416 -1.11842 D74 -1.02188 -0.00005 0.00000 -0.03353 -0.03353 -1.05541 D75 1.08511 -0.00008 0.00000 -0.03285 -0.03285 1.05225 D76 -3.12971 -0.00005 0.00000 -0.03366 -0.03366 3.11982 D77 1.03781 -0.00013 0.00000 -0.02106 -0.02106 1.01675 D78 -3.13516 -0.00013 0.00000 -0.02177 -0.02177 3.12626 D79 -1.02466 -0.00014 0.00000 -0.02207 -0.02207 -1.04673 D80 -3.11798 -0.00004 0.00000 -0.02062 -0.02062 -3.13860 D81 -1.00776 -0.00004 0.00000 -0.02134 -0.02134 -1.02909 D82 1.10274 -0.00005 0.00000 -0.02163 -0.02163 1.08111 D83 -1.06933 0.00004 0.00000 -0.02284 -0.02284 -1.09217 D84 1.04089 0.00004 0.00000 -0.02355 -0.02355 1.01734 D85 -3.13180 0.00003 0.00000 -0.02385 -0.02385 3.12754 D86 -0.98016 0.00004 0.00000 -0.01084 -0.01084 -0.99100 D87 1.08595 0.00000 0.00000 -0.01056 -0.01056 1.07539 D88 -3.08934 0.00004 0.00000 -0.01078 -0.01078 -3.10012 D89 3.13937 0.00003 0.00000 -0.01003 -0.01003 3.12934 D90 -1.07771 -0.00001 0.00000 -0.00975 -0.00975 -1.08746 D91 1.03019 0.00003 0.00000 -0.00997 -0.00997 1.02022 D92 1.09568 0.00004 0.00000 -0.00859 -0.00859 1.08708 D93 -3.12140 0.00000 0.00000 -0.00831 -0.00831 -3.12971 D94 -1.01350 0.00004 0.00000 -0.00854 -0.00854 -1.02204 Item Value Threshold Converged? Maximum Force 0.001171 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.132816 0.001800 NO RMS Displacement 0.031915 0.001200 NO Predicted change in Energy=-2.096240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220443 -0.101588 -0.231048 2 6 0 0.631848 -0.121028 1.245685 3 6 0 2.148815 -0.195929 1.450839 4 1 0 2.413127 -0.191970 2.515163 5 1 0 2.563011 -1.110579 1.008029 6 1 0 2.653221 0.656113 0.978098 7 1 0 0.241252 0.779244 1.742403 8 1 0 0.153192 -0.975026 1.747404 9 6 0 -1.297443 -0.044907 -0.448389 10 1 0 -1.773169 -0.944393 -0.025255 11 1 0 -1.701750 0.811445 0.110402 12 6 0 -1.661140 0.077898 -1.929366 13 6 0 -3.054272 0.102906 -2.297697 14 1 0 -3.240731 0.036786 -3.367185 15 6 0 -4.034710 0.988512 -1.565387 16 1 0 -3.750245 2.037615 -1.735473 17 1 0 -5.053812 0.846521 -1.931266 18 1 0 -4.021036 0.807925 -0.487723 19 1 0 -1.113541 -0.660324 -2.529909 20 1 0 0.669107 0.759518 -0.743347 21 1 0 0.622037 -0.998832 -0.727867 22 1 0 -1.148772 1.149511 -2.333630 23 8 0 -0.164548 2.148244 -2.750345 24 6 0 -0.525218 3.485305 -2.775822 25 6 0 -1.061826 3.975878 -1.404604 26 1 0 -1.288936 5.051584 -1.394458 27 1 0 -1.979383 3.436586 -1.137176 28 1 0 -0.319555 3.775359 -0.622228 29 6 0 0.730449 4.325387 -3.129242 30 1 0 1.132746 4.003442 -4.098040 31 1 0 0.522506 5.403690 -3.184642 32 1 0 1.510881 4.164651 -2.374533 33 6 0 -1.611104 3.754951 -3.852834 34 1 0 -1.249490 3.427288 -4.835849 35 1 0 -2.520495 3.183728 -3.626117 36 1 0 -1.889978 4.816041 -3.927354 37 35 0 -4.034679 -2.027144 -1.914844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533092 0.000000 3 C 2.560519 1.532608 0.000000 4 H 3.515353 2.188507 1.096660 0.000000 5 H 2.835666 2.182907 1.097371 1.771372 0.000000 6 H 2.820381 2.182086 1.097217 1.771852 1.769247 7 H 2.161204 1.099901 2.162122 2.501491 3.082418 8 H 2.163721 1.100066 2.162742 2.511958 2.524337 9 C 1.534414 2.568627 3.937838 4.751063 4.261445 10 H 2.174204 2.842064 4.256878 4.954285 4.460690 11 H 2.155236 2.757545 4.199812 4.870517 4.763202 12 C 2.541035 3.921520 5.100639 6.035423 5.280552 13 C 3.877708 5.117928 6.419730 7.289927 6.629799 14 H 4.672711 6.024976 7.232891 8.162136 7.358150 15 C 4.590763 5.559673 6.981153 7.721336 7.386378 16 H 4.754561 5.722742 7.066838 7.811921 7.569355 17 H 5.622048 6.584520 8.025158 8.752393 8.395576 18 H 4.345484 5.051433 6.544677 7.170465 7.019088 19 H 2.715965 4.194322 5.167686 6.173289 5.122185 20 H 1.097840 2.175546 2.813693 3.816389 3.186135 21 H 1.101433 2.159987 2.778932 3.791606 2.606377 22 H 2.803721 4.194803 5.196777 6.164211 5.481973 23 O 3.399533 4.663915 5.338234 6.312416 5.673173 24 C 4.460682 5.524215 6.210201 7.081719 6.706478 25 C 4.432513 5.164998 5.988801 6.694090 6.695692 26 H 5.494263 6.116836 6.888413 7.515668 7.653868 27 H 4.263681 5.015294 6.077417 6.767580 6.775836 28 H 3.933870 4.424488 5.114839 5.748954 5.902484 29 C 5.315801 6.238615 6.590235 7.422751 7.072837 30 H 5.712898 6.768867 7.032579 7.935699 7.366873 31 H 6.254842 7.082532 7.449047 8.208145 8.011109 32 H 4.945761 5.678532 5.835674 6.610850 6.354272 33 C 5.598642 6.785937 7.607588 8.504353 8.045161 34 H 5.984803 7.288007 8.012404 8.975031 8.323360 35 H 5.461917 6.677809 7.681147 8.570373 8.109157 36 H 6.503817 7.582519 8.387887 9.225124 8.905726 37 Br 4.964777 5.949681 7.274391 8.035362 7.274118 6 7 8 9 10 6 H 0.000000 7 H 2.533163 0.000000 8 H 3.082627 1.756486 0.000000 9 C 4.258408 2.801138 2.791231 0.000000 10 H 4.812616 3.186445 2.618039 1.102013 0.000000 11 H 4.443287 2.537660 3.051567 1.099568 1.762518 12 C 5.234634 4.194386 4.233095 1.529918 2.164086 13 C 6.603964 5.257406 5.273766 2.555042 2.811059 14 H 7.348722 6.227627 6.221052 3.507479 3.779542 15 C 7.162976 5.410094 5.689340 3.131816 3.350029 16 H 7.090584 5.441614 6.036825 3.465505 3.965608 17 H 8.240086 6.445004 6.630501 4.135684 4.195577 18 H 6.835011 4.810548 5.059534 2.854265 2.887455 19 H 5.312967 4.707491 4.472031 2.178367 2.605589 20 H 2.628835 2.522381 3.078742 2.145092 3.063280 21 H 3.126479 3.067375 2.519395 2.161593 2.496726 22 H 5.066176 4.322420 4.781591 2.236710 3.178506 23 O 4.905871 4.714194 5.485027 3.375258 4.424724 24 C 5.674391 5.322086 6.388612 4.298334 5.361457 25 C 5.522652 4.671203 5.993569 4.139635 5.159233 26 H 6.363159 5.516725 6.947737 5.183564 6.169355 27 H 5.802278 4.503849 5.686035 3.613899 4.524586 28 H 4.596535 3.857809 5.329616 3.947268 4.974479 29 C 5.833598 6.045442 7.225599 5.513510 6.608587 30 H 6.267666 6.730602 7.740406 5.967823 7.036548 31 H 6.663921 6.763164 8.071523 6.362901 7.453188 32 H 4.985471 5.479243 6.726809 5.414526 6.512022 33 C 7.150187 6.602479 7.539767 5.111512 6.063041 34 H 7.530774 7.246230 8.042829 5.595377 6.521323 35 H 7.372583 6.498446 7.301956 4.692323 5.528660 36 H 7.874587 7.279012 8.361452 6.006922 6.958637 37 Br 7.765114 6.287675 5.661915 3.684049 3.139637 11 12 13 14 15 11 H 0.000000 12 C 2.168040 0.000000 13 C 2.851366 1.441218 0.000000 14 H 3.881001 2.136380 1.087631 0.000000 15 C 2.877902 2.568177 1.510575 2.186930 0.000000 16 H 3.017794 2.870966 2.131566 2.631616 1.100213 17 H 3.925043 3.478651 2.164578 2.450469 1.092062 18 H 2.395172 2.860137 2.169721 3.081368 1.092775 19 H 3.079503 1.097947 2.098304 2.389964 3.490300 20 H 2.520426 2.702092 4.087871 4.763790 4.780594 21 H 3.062643 2.795683 4.146497 4.791605 5.131887 22 H 2.528511 1.254714 2.174306 2.585089 2.990779 23 O 3.511965 2.683306 3.569146 3.781752 4.210375 24 C 4.106586 3.690153 4.250334 4.428996 4.473886 25 C 3.566285 3.978543 4.446051 4.910783 4.217611 26 H 4.518163 5.016196 5.331198 5.731435 4.906836 27 H 2.919743 3.465492 3.689936 4.257063 3.225028 28 H 3.351418 4.144838 4.875735 5.481331 4.739034 29 C 5.362712 5.020017 5.731050 5.849700 6.023880 30 H 5.994515 5.283829 5.998879 5.949438 6.496672 31 H 6.073990 5.891358 6.455875 6.557357 6.548588 32 H 5.266868 5.192441 6.110998 6.372005 6.441751 33 C 4.937579 4.150055 4.223579 4.088556 4.331220 34 H 5.613607 4.453708 4.555323 4.197323 4.939737 35 H 4.501072 3.641927 3.397217 3.238677 3.370227 36 H 5.689965 5.147264 5.121036 4.997960 4.982845 37 Br 4.195446 3.172554 2.375897 2.645648 3.035836 16 17 18 19 20 16 H 0.000000 17 H 1.776606 0.000000 18 H 1.772667 1.775369 0.000000 19 H 3.855154 4.260832 3.844451 0.000000 20 H 4.706221 5.845556 4.697353 2.895788 0.000000 21 H 5.417761 6.088412 4.988002 2.524713 1.759048 22 H 2.813216 3.937390 3.431320 1.820788 2.446585 23 O 3.728193 5.125454 4.667806 2.972749 2.579066 24 C 3.684959 5.308919 4.962308 4.194381 3.603787 25 C 3.330755 5.099628 4.430973 4.771095 3.711921 26 H 3.906192 5.669657 5.127882 5.826311 4.762321 27 H 2.334745 4.097699 3.391165 4.412943 3.786330 28 H 4.003586 5.718817 4.746022 4.893357 3.176070 29 C 5.220451 6.855315 6.475089 5.349469 4.290883 30 H 5.769731 7.275615 7.057421 5.408841 4.689560 31 H 5.629116 7.309861 7.002728 6.314871 5.248785 32 H 5.710702 7.368967 6.740160 5.494735 3.868370 33 C 3.465311 4.899350 5.081015 4.635984 4.882713 34 H 4.218684 5.437815 5.783488 4.695147 5.248484 35 H 2.529900 3.840931 4.212550 4.237679 4.935658 36 H 3.998073 5.454476 5.695390 5.704935 5.756926 37 Br 4.078645 3.049074 3.174032 3.283223 5.591377 21 22 23 24 25 21 H 0.000000 22 H 3.213972 0.000000 23 O 3.822725 1.462811 0.000000 24 C 5.061403 2.457699 1.385086 0.000000 25 C 5.295385 2.976407 2.440567 1.552046 0.000000 26 H 6.379945 4.015951 3.395888 2.223659 1.099466 27 H 5.158280 2.711482 2.748775 2.191376 1.097389 28 H 4.867305 3.242157 2.683358 2.182749 1.096945 29 C 5.841718 3.775005 2.384226 1.551562 2.511729 30 H 6.053234 4.057511 2.634581 2.183020 3.474407 31 H 6.858421 4.649240 3.355381 2.223750 2.778001 32 H 5.492095 4.020758 2.648432 2.183631 2.755942 33 C 6.111529 3.051237 2.426832 1.553001 2.518799 34 H 6.322078 3.385190 2.676262 2.184411 3.479887 35 H 5.980733 2.773118 2.718398 2.189768 2.773146 36 H 7.096456 4.066053 3.388155 2.226983 2.784955 37 Br 4.914402 4.312190 5.754116 6.591259 6.718220 26 27 28 29 30 26 H 0.000000 27 H 1.775142 0.000000 28 H 1.778985 1.770584 0.000000 29 C 2.759484 3.478719 2.773113 0.000000 30 H 3.777897 4.332827 3.773920 1.097298 0.000000 31 H 2.571004 3.784318 3.150634 1.099566 1.779714 32 H 3.096154 3.773999 2.563711 1.097494 1.771849 33 C 2.797975 2.758947 3.479272 2.516318 2.765970 34 H 3.805663 3.770016 4.329035 2.763920 2.559564 35 H 3.160052 2.559604 3.770613 3.481223 3.773701 36 H 2.613866 3.113838 3.804354 2.782869 3.134695 37 Br 7.610407 5.889089 7.010140 8.033422 8.236298 31 32 33 34 35 31 H 0.000000 32 H 1.779994 0.000000 33 C 2.777969 3.478508 0.000000 34 H 3.126119 3.771131 1.097473 0.000000 35 H 3.792491 4.333666 1.097583 1.771504 0.000000 36 H 2.591723 3.794917 1.099653 1.778827 1.775597 37 Br 8.808952 8.324835 6.562176 6.785306 5.689850 36 37 36 H 0.000000 37 Br 7.448431 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547143 2.326564 -0.312288 2 6 0 -0.728936 3.587302 0.540860 3 6 0 -1.617864 4.644738 -0.122859 4 1 0 -1.742537 5.526785 0.516760 5 1 0 -1.188213 4.981479 -1.074819 6 1 0 -2.616305 4.242952 -0.336329 7 1 0 -1.160030 3.307548 1.513320 8 1 0 0.256022 4.024817 0.761280 9 6 0 0.355980 1.268184 0.334726 10 1 0 1.371050 1.673366 0.475766 11 1 0 -0.029799 1.042154 1.339284 12 6 0 0.427383 -0.012745 -0.498804 13 6 0 1.270102 -1.088125 -0.040010 14 1 0 1.393714 -1.901225 -0.751720 15 6 0 1.231914 -1.543721 1.399715 16 1 0 0.231991 -1.952136 1.609045 17 1 0 1.968604 -2.326591 1.592073 18 1 0 1.408810 -0.718109 2.093423 19 1 0 0.629524 0.216645 -1.553322 20 1 0 -1.519164 1.861214 -0.521759 21 1 0 -0.125329 2.611338 -1.289085 22 1 0 -0.743452 -0.458712 -0.566358 23 8 0 -2.155560 -0.606425 -0.918420 24 6 0 -2.966254 -1.417283 -0.141408 25 6 0 -2.950758 -1.003855 1.354481 26 1 0 -3.641420 -1.598454 1.969513 27 1 0 -1.943227 -1.120039 1.773583 28 1 0 -3.229872 0.052629 1.450528 29 6 0 -4.423670 -1.294199 -0.659226 30 1 0 -4.468335 -1.583546 -1.716744 31 1 0 -5.131185 -1.923700 -0.100481 32 1 0 -4.758841 -0.251797 -0.584710 33 6 0 -2.536705 -2.906191 -0.243651 34 1 0 -2.551907 -3.226502 -1.293230 35 1 0 -1.511275 -3.031601 0.127096 36 1 0 -3.186995 -3.582632 0.329749 37 35 0 3.555667 -0.467957 -0.230992 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5022255 0.2635671 0.1874666 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.0401920031 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000701 -0.000544 -0.000100 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= 21067500. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 2262 1016. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2257 873. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -3080.64345114 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0068 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 0.000217433 -0.000095395 -0.000132515 2 6 -0.000059611 -0.000015870 -0.000008865 3 6 -0.000002008 -0.000016937 0.000009481 4 1 0.000003008 -0.000041744 0.000000418 5 1 0.000008796 0.000021978 -0.000042019 6 1 0.000004378 0.000015942 0.000027086 7 1 0.000037214 0.000022599 -0.000032887 8 1 -0.000010763 0.000027995 0.000049347 9 6 0.000120331 -0.000201568 -0.000001943 10 1 0.000043100 -0.000041919 -0.000043661 11 1 -0.000005411 0.000003982 0.000007399 12 6 -0.000222095 0.000143673 0.000080181 13 6 -0.000976287 0.001059771 0.000780597 14 1 0.000009720 -0.000146360 0.000026861 15 6 0.001138136 -0.000911638 -0.000783803 16 1 -0.000001292 0.000077066 -0.000031446 17 1 -0.000002300 -0.000011725 0.000011331 18 1 -0.000051176 0.000179437 0.000062914 19 1 0.000031350 0.000113444 -0.000135461 20 1 -0.000116265 -0.000131065 0.000062645 21 1 -0.000014328 -0.000044734 0.000034934 22 1 -0.000004326 0.000005915 -0.000152999 23 8 0.000133416 0.000182631 0.000143098 24 6 -0.000253553 0.000239005 -0.000037410 25 6 -0.000004709 -0.000032855 0.000044225 26 1 -0.000066592 -0.000016764 -0.000006880 27 1 0.000023467 -0.000058685 0.000026317 28 1 0.000098039 0.000119046 0.000085369 29 6 0.000005427 -0.000053476 0.000012554 30 1 0.000008385 -0.000016828 0.000024431 31 1 -0.000008025 0.000002513 0.000018241 32 1 -0.000005628 -0.000007242 0.000021478 33 6 0.000095969 -0.000004610 -0.000111149 34 1 0.000007553 -0.000123904 0.000010977 35 1 -0.000038269 0.000015511 0.000050889 36 1 0.000014727 0.000002233 -0.000018500 37 35 -0.000157811 -0.000259424 -0.000051236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138136 RMS 0.000236239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001360351 RMS 0.000133789 Search for a saddle point. Step number 69 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 17 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 57 58 59 60 61 62 63 64 66 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 --- -0.03035 0.00022 0.00086 0.00217 0.00292 Eigenvalues --- 0.00352 0.00431 0.00516 0.00678 0.00766 Eigenvalues --- 0.01427 0.01646 0.02001 0.02790 0.02932 Eigenvalues --- 0.03345 0.03439 0.03654 0.03839 0.03992 Eigenvalues --- 0.04025 0.04144 0.04183 0.04485 0.04549 Eigenvalues --- 0.04586 0.04610 0.04680 0.04720 0.04725 Eigenvalues --- 0.04834 0.04869 0.04900 0.05380 0.06006 Eigenvalues --- 0.06348 0.06657 0.06816 0.06976 0.07206 Eigenvalues --- 0.07496 0.07601 0.07804 0.08717 0.09812 Eigenvalues --- 0.10066 0.11322 0.11500 0.11768 0.11978 Eigenvalues --- 0.12314 0.12391 0.12488 0.12514 0.12889 Eigenvalues --- 0.13334 0.13598 0.13655 0.14237 0.14457 Eigenvalues --- 0.14601 0.15435 0.16127 0.16352 0.17454 Eigenvalues --- 0.17749 0.17963 0.18706 0.20248 0.22102 Eigenvalues --- 0.22897 0.24317 0.24541 0.25746 0.27888 Eigenvalues --- 0.28465 0.29561 0.31400 0.31950 0.32304 Eigenvalues --- 0.32470 0.32629 0.32704 0.32748 0.32931 Eigenvalues --- 0.33034 0.33114 0.33178 0.33276 0.33332 Eigenvalues --- 0.33444 0.33484 0.33579 0.33643 0.33830 Eigenvalues --- 0.33885 0.33971 0.34062 0.34226 0.34311 Eigenvalues --- 0.34482 0.38586 0.44454 0.68763 1.55992 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A36 R14 1 -0.71651 0.40088 0.39557 -0.11186 -0.10334 D62 D61 D52 D53 D40 1 -0.09430 -0.08937 -0.08835 -0.08530 0.08453 RFO step: Lambda0=2.960149925D-08 Lambda=-3.37590106D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01528650 RMS(Int)= 0.00011833 Iteration 2 RMS(Cart)= 0.00016895 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89712 0.00004 0.00000 0.00019 0.00019 2.89731 R2 2.89962 0.00007 0.00000 0.00013 0.00013 2.89976 R3 2.07462 -0.00018 0.00000 -0.00049 -0.00049 2.07412 R4 2.08141 0.00001 0.00000 -0.00005 -0.00005 2.08135 R5 2.89621 0.00001 0.00000 0.00002 0.00002 2.89623 R6 2.07851 0.00000 0.00000 0.00003 0.00003 2.07854 R7 2.07882 0.00000 0.00000 -0.00002 -0.00002 2.07880 R8 2.07239 0.00001 0.00000 0.00002 0.00002 2.07241 R9 2.07373 -0.00001 0.00000 -0.00002 -0.00002 2.07371 R10 2.07344 0.00001 0.00000 0.00000 0.00000 2.07344 R11 2.08250 -0.00000 0.00000 -0.00009 -0.00009 2.08241 R12 2.07788 0.00001 0.00000 0.00008 0.00008 2.07796 R13 2.89113 0.00010 0.00000 0.00020 0.00020 2.89133 R14 2.72351 0.00003 0.00000 -0.00027 -0.00027 2.72324 R15 2.07482 0.00001 0.00000 -0.00004 -0.00004 2.07478 R16 2.37106 0.00017 0.00000 0.00054 0.00054 2.37161 R17 2.05533 -0.00002 0.00000 -0.00003 -0.00003 2.05530 R18 2.85457 -0.00136 0.00000 -0.00205 -0.00205 2.85252 R19 4.48980 0.00027 0.00000 0.00640 0.00640 4.49620 R20 2.07910 0.00008 0.00000 0.00016 0.00016 2.07926 R21 2.06370 -0.00000 0.00000 0.00006 0.00006 2.06375 R22 2.06505 -0.00002 0.00000 -0.00004 -0.00004 2.06501 R23 5.99805 -0.00001 0.00000 -0.00621 -0.00622 5.99184 R24 2.76431 0.00009 0.00000 0.00126 0.00126 2.76557 R25 2.61743 0.00003 0.00000 0.00046 0.00046 2.61790 R26 2.93294 0.00009 0.00000 -0.00006 -0.00006 2.93288 R27 2.93203 -0.00006 0.00000 -0.00011 -0.00011 2.93192 R28 2.93475 -0.00001 0.00000 -0.00041 -0.00041 2.93434 R29 2.07769 -0.00000 0.00000 0.00001 0.00001 2.07770 R30 2.07377 0.00001 0.00000 0.00011 0.00011 2.07388 R31 2.07292 0.00010 0.00000 0.00046 0.00046 2.07339 R32 2.07359 -0.00000 0.00000 -0.00003 -0.00003 2.07356 R33 2.07788 -0.00000 0.00000 0.00005 0.00005 2.07793 R34 2.07396 0.00001 0.00000 -0.00001 -0.00001 2.07395 R35 2.07392 0.00004 0.00000 -0.00001 -0.00001 2.07391 R36 2.07413 0.00004 0.00000 0.00003 0.00003 2.07416 R37 2.07804 -0.00001 0.00000 -0.00000 -0.00000 2.07804 A1 1.98489 -0.00010 0.00000 -0.00139 -0.00139 1.98351 A2 1.92812 0.00002 0.00000 -0.00001 -0.00002 1.92810 A3 1.90320 0.00005 0.00000 0.00051 0.00051 1.90370 A4 1.88515 0.00001 0.00000 -0.00035 -0.00035 1.88480 A5 1.90380 0.00003 0.00000 0.00064 0.00064 1.90444 A6 1.85403 0.00000 0.00000 0.00076 0.00076 1.85478 A7 1.97705 0.00004 0.00000 0.00040 0.00040 1.97745 A8 1.90639 -0.00001 0.00000 -0.00031 -0.00031 1.90608 A9 1.90964 0.00001 0.00000 0.00029 0.00029 1.90993 A10 1.90821 -0.00004 0.00000 -0.00045 -0.00045 1.90776 A11 1.90888 -0.00001 0.00000 0.00014 0.00014 1.90903 A12 1.84931 0.00000 0.00000 -0.00011 -0.00011 1.84920 A13 1.94797 -0.00000 0.00000 -0.00015 -0.00015 1.94781 A14 1.93940 0.00001 0.00000 0.00026 0.00026 1.93966 A15 1.93842 0.00000 0.00000 -0.00006 -0.00006 1.93835 A16 1.87933 0.00000 0.00000 0.00001 0.00001 1.87934 A17 1.88026 -0.00001 0.00000 -0.00005 -0.00005 1.88021 A18 1.87536 -0.00001 0.00000 -0.00001 -0.00001 1.87535 A19 1.92037 -0.00014 0.00000 0.00006 0.00006 1.92044 A20 1.89708 0.00001 0.00000 -0.00039 -0.00039 1.89668 A21 1.95545 0.00019 0.00000 0.00245 0.00245 1.95791 A22 1.85649 0.00005 0.00000 0.00005 0.00005 1.85654 A23 1.91195 -0.00001 0.00000 -0.00212 -0.00212 1.90984 A24 1.91985 -0.00010 0.00000 -0.00017 -0.00017 1.91968 A25 2.06983 0.00014 0.00000 0.00035 0.00035 2.07018 A26 1.93578 -0.00016 0.00000 -0.00015 -0.00015 1.93563 A27 1.85810 0.00022 0.00000 0.00056 0.00056 1.85866 A28 1.93263 0.00005 0.00000 0.00047 0.00047 1.93309 A29 1.87294 -0.00029 0.00000 -0.00326 -0.00326 1.86968 A30 1.76639 0.00004 0.00000 0.00219 0.00219 1.76858 A31 1.99980 0.00004 0.00000 -0.00044 -0.00044 1.99936 A32 2.11025 -0.00009 0.00000 0.00094 0.00094 2.11119 A33 1.91999 0.00004 0.00000 0.00051 0.00051 1.92050 A34 1.98348 -0.00001 0.00000 0.00085 0.00085 1.98433 A35 1.60401 -0.00009 0.00000 -0.00102 -0.00102 1.60299 A36 1.75144 0.00015 0.00000 -0.00168 -0.00168 1.74976 A37 1.89260 -0.00009 0.00000 -0.00046 -0.00046 1.89213 A38 1.94662 -0.00000 0.00000 0.00065 0.00065 1.94727 A39 1.95312 0.00021 0.00000 0.00058 0.00059 1.95371 A40 1.88964 0.00002 0.00000 -0.00031 -0.00031 1.88933 A41 1.88263 -0.00006 0.00000 -0.00054 -0.00054 1.88209 A42 1.89715 -0.00007 0.00000 0.00000 0.00000 1.89716 A43 1.27045 -0.00015 0.00000 0.00311 0.00311 1.27356 A44 2.08187 -0.00014 0.00000 0.00711 0.00711 2.08898 A45 1.95940 0.00013 0.00000 0.00013 0.00013 1.95953 A46 1.89244 -0.00000 0.00000 -0.00164 -0.00164 1.89080 A47 1.94168 -0.00022 0.00000 -0.00105 -0.00105 1.94063 A48 1.88590 -0.00009 0.00000 -0.00002 -0.00003 1.88587 A49 1.89239 0.00012 0.00000 0.00203 0.00203 1.89442 A50 1.89009 0.00007 0.00000 0.00059 0.00059 1.89067 A51 1.97015 -0.00002 0.00000 -0.00008 -0.00008 1.97007 A52 1.92736 -0.00002 0.00000 0.00005 0.00005 1.92741 A53 1.91601 0.00007 0.00000 -0.00006 -0.00006 1.91596 A54 1.88163 0.00001 0.00000 -0.00010 -0.00010 1.88153 A55 1.88814 -0.00004 0.00000 -0.00044 -0.00044 1.88770 A56 1.87773 0.00001 0.00000 0.00065 0.00065 1.87839 A57 1.91660 -0.00001 0.00000 0.00017 0.00017 1.91677 A58 1.97078 -0.00000 0.00000 0.00043 0.00043 1.97120 A59 1.91724 -0.00002 0.00000 -0.00120 -0.00120 1.91604 A60 1.88870 0.00002 0.00000 0.00031 0.00031 1.88900 A61 1.87912 0.00000 0.00000 -0.00004 -0.00004 1.87908 A62 1.88889 0.00001 0.00000 0.00034 0.00034 1.88923 A63 1.91660 -0.00007 0.00000 -0.00111 -0.00111 1.91549 A64 1.92380 -0.00003 0.00000 -0.00016 -0.00016 1.92364 A65 1.97345 0.00005 0.00000 0.00078 0.00078 1.97423 A66 1.87825 0.00001 0.00000 -0.00023 -0.00023 1.87802 A67 1.88699 0.00004 0.00000 0.00062 0.00062 1.88762 A68 1.88185 -0.00000 0.00000 0.00008 0.00008 1.88193 A69 0.75232 -0.00021 0.00000 0.00064 0.00064 0.75296 A70 2.90093 0.00028 0.00000 0.00173 0.00173 2.90267 A71 2.93156 0.00041 0.00000 -0.00171 -0.00171 2.92986 D1 3.12861 0.00003 0.00000 0.00804 0.00804 3.13665 D2 -1.02316 0.00001 0.00000 0.00751 0.00751 -1.01566 D3 0.99395 0.00001 0.00000 0.00736 0.00736 1.00132 D4 -1.03152 -0.00002 0.00000 0.00658 0.00658 -1.02493 D5 1.09990 -0.00005 0.00000 0.00605 0.00605 1.10595 D6 3.11701 -0.00004 0.00000 0.00591 0.00591 3.12292 D7 0.99985 0.00002 0.00000 0.00779 0.00779 1.00764 D8 3.13126 -0.00000 0.00000 0.00726 0.00726 3.13852 D9 -1.13481 0.00000 0.00000 0.00712 0.00712 -1.12769 D10 -1.08425 -0.00005 0.00000 0.00066 0.00066 -1.08359 D11 0.94217 -0.00007 0.00000 0.00053 0.00053 0.94271 D12 3.06745 -0.00007 0.00000 0.00164 0.00164 3.06910 D13 3.05217 -0.00001 0.00000 0.00187 0.00187 3.05404 D14 -1.20459 -0.00003 0.00000 0.00174 0.00174 -1.20285 D15 0.92069 -0.00003 0.00000 0.00285 0.00285 0.92354 D16 1.04418 -0.00004 0.00000 0.00084 0.00084 1.04501 D17 3.07060 -0.00005 0.00000 0.00071 0.00071 3.07131 D18 -1.08730 -0.00005 0.00000 0.00182 0.00182 -1.08549 D19 3.12555 0.00001 0.00000 0.00323 0.00323 3.12878 D20 -1.05961 0.00001 0.00000 0.00332 0.00332 -1.05629 D21 1.02700 0.00001 0.00000 0.00344 0.00344 1.03044 D22 0.99515 0.00002 0.00000 0.00368 0.00368 0.99883 D23 3.09318 0.00002 0.00000 0.00377 0.00377 3.09695 D24 -1.10339 0.00002 0.00000 0.00389 0.00389 -1.09950 D25 -1.02256 0.00004 0.00000 0.00398 0.00398 -1.01858 D26 1.07547 0.00004 0.00000 0.00408 0.00408 1.07954 D27 -3.12111 0.00004 0.00000 0.00419 0.00419 -3.11691 D28 3.11014 -0.00003 0.00000 0.01378 0.01378 3.12393 D29 0.84504 -0.00006 0.00000 0.01291 0.01291 0.85796 D30 -1.06190 -0.00015 0.00000 0.01016 0.01016 -1.05174 D31 0.97386 0.00003 0.00000 0.01354 0.01354 0.98740 D32 -1.29124 -0.00001 0.00000 0.01267 0.01267 -1.27857 D33 3.08500 -0.00009 0.00000 0.00991 0.00991 3.09492 D34 -1.06087 0.00004 0.00000 0.01481 0.01481 -1.04606 D35 2.95722 0.00000 0.00000 0.01394 0.01394 2.97116 D36 1.05028 -0.00008 0.00000 0.01118 0.01118 1.06146 D37 -2.98466 0.00015 0.00000 0.01639 0.01639 -2.96827 D38 0.82035 0.00025 0.00000 0.01405 0.01405 0.83440 D39 -1.20698 0.00008 0.00000 0.01524 0.01524 -1.19173 D40 -0.71812 0.00009 0.00000 0.01698 0.01698 -0.70114 D41 3.08689 0.00019 0.00000 0.01464 0.01464 3.10153 D42 1.05956 0.00002 0.00000 0.01583 0.01583 1.07539 D43 1.19496 0.00001 0.00000 0.01807 0.01807 1.21303 D44 -1.28322 0.00011 0.00000 0.01573 0.01573 -1.26749 D45 2.97264 -0.00006 0.00000 0.01692 0.01692 2.98956 D46 -1.59750 -0.00029 0.00000 -0.01624 -0.01624 -1.61374 D47 0.70101 -0.00030 0.00000 -0.01762 -0.01761 0.68340 D48 2.72037 -0.00025 0.00000 -0.01684 -0.01684 2.70353 D49 1.11766 -0.00004 0.00000 -0.00473 -0.00473 1.11293 D50 -3.08634 -0.00009 0.00000 -0.00501 -0.00501 -3.09135 D51 -0.95679 -0.00004 0.00000 -0.00412 -0.00412 -0.96091 D52 -1.36619 0.00004 0.00000 -0.00661 -0.00661 -1.37279 D53 0.71300 -0.00000 0.00000 -0.00689 -0.00689 0.70611 D54 2.84255 0.00005 0.00000 -0.00599 -0.00599 2.83655 D55 -3.05406 0.00008 0.00000 -0.00489 -0.00489 -3.05895 D56 -0.97488 0.00004 0.00000 -0.00517 -0.00517 -0.98005 D57 1.15467 0.00009 0.00000 -0.00428 -0.00428 1.15040 D58 1.80055 -0.00008 0.00000 0.00120 0.00120 1.80176 D59 -2.43943 -0.00007 0.00000 0.00040 0.00040 -2.43903 D60 -0.44180 -0.00008 0.00000 0.00085 0.00085 -0.44094 D61 -0.78255 -0.00012 0.00000 0.00009 0.00009 -0.78245 D62 -2.86289 -0.00009 0.00000 0.00066 0.00066 -2.86223 D63 1.37510 -0.00003 0.00000 0.00131 0.00132 1.37642 D64 0.65438 -0.00021 0.00000 -0.00242 -0.00241 0.65196 D65 0.97371 0.00006 0.00000 0.01196 0.01196 0.98567 D66 3.05591 0.00002 0.00000 0.01094 0.01094 3.06685 D67 -1.15060 -0.00002 0.00000 0.01000 0.01000 -1.14059 D68 3.07556 0.00010 0.00000 0.00587 0.00587 3.08143 D69 -1.09995 0.00008 0.00000 0.00573 0.00572 -1.09423 D70 0.96761 0.00012 0.00000 0.00653 0.00653 0.97414 D71 0.98953 0.00008 0.00000 0.00784 0.00784 0.99737 D72 3.09720 0.00007 0.00000 0.00769 0.00769 3.10489 D73 -1.11842 0.00010 0.00000 0.00849 0.00849 -1.10993 D74 -1.05541 -0.00001 0.00000 0.00606 0.00606 -1.04935 D75 1.05225 -0.00003 0.00000 0.00592 0.00592 1.05817 D76 3.11982 0.00001 0.00000 0.00672 0.00672 3.12654 D77 1.01675 -0.00013 0.00000 0.00698 0.00698 1.02372 D78 3.12626 -0.00011 0.00000 0.00778 0.00778 3.13403 D79 -1.04673 -0.00011 0.00000 0.00765 0.00765 -1.03908 D80 -3.13860 -0.00002 0.00000 0.00615 0.00615 -3.13245 D81 -1.02909 -0.00001 0.00000 0.00695 0.00695 -1.02214 D82 1.08111 -0.00001 0.00000 0.00682 0.00682 1.08793 D83 -1.09217 0.00010 0.00000 0.00885 0.00885 -1.08332 D84 1.01734 0.00012 0.00000 0.00965 0.00965 1.02699 D85 3.12754 0.00012 0.00000 0.00952 0.00952 3.13706 D86 -0.99100 0.00013 0.00000 0.00039 0.00039 -0.99061 D87 1.07539 0.00009 0.00000 -0.00068 -0.00068 1.07472 D88 -3.10012 0.00009 0.00000 -0.00015 -0.00015 -3.10027 D89 3.12934 0.00004 0.00000 -0.00049 -0.00049 3.12885 D90 -1.08746 -0.00001 0.00000 -0.00155 -0.00155 -1.08900 D91 1.02022 -0.00000 0.00000 -0.00103 -0.00103 1.01919 D92 1.08708 0.00004 0.00000 -0.00188 -0.00188 1.08521 D93 -3.12971 -0.00000 0.00000 -0.00294 -0.00294 -3.13265 D94 -1.02204 0.00000 0.00000 -0.00242 -0.00242 -1.02445 Item Value Threshold Converged? Maximum Force 0.001360 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.061400 0.001800 NO RMS Displacement 0.015289 0.001200 NO Predicted change in Energy=-1.698438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222969 -0.104836 -0.231693 2 6 0 0.630056 -0.138012 1.246093 3 6 0 2.147437 -0.187525 1.455924 4 1 0 2.407593 -0.197345 2.521247 5 1 0 2.580980 -1.085978 0.998728 6 1 0 2.637041 0.682368 1.000444 7 1 0 0.221418 0.747895 1.754026 8 1 0 0.165498 -1.007517 1.734220 9 6 0 -1.295151 -0.062124 -0.451086 10 1 0 -1.761788 -0.971572 -0.039410 11 1 0 -1.709335 0.783215 0.117244 12 6 0 -1.661389 0.072686 -1.930501 13 6 0 -3.054886 0.103817 -2.296412 14 1 0 -3.243340 0.030004 -3.365032 15 6 0 -4.028993 0.998599 -1.569063 16 1 0 -3.735793 2.044868 -1.742303 17 1 0 -5.048771 0.863952 -1.935924 18 1 0 -4.018469 0.822227 -0.490687 19 1 0 -1.115968 -0.661758 -2.537586 20 1 0 0.662409 0.767998 -0.731423 21 1 0 0.635894 -0.991101 -0.738762 22 1 0 -1.151008 1.148361 -2.327318 23 8 0 -0.168570 2.152057 -2.738628 24 6 0 -0.527538 3.489619 -2.773468 25 6 0 -1.059899 3.991648 -1.404782 26 1 0 -1.291011 5.066552 -1.404281 27 1 0 -1.974344 3.451688 -1.127968 28 1 0 -0.312929 3.802166 -0.623785 29 6 0 0.730018 4.323179 -3.135267 30 1 0 1.125878 3.997466 -4.105439 31 1 0 0.527317 5.402477 -3.191228 32 1 0 1.513110 4.159142 -2.384040 33 6 0 -1.613682 3.751350 -3.851858 34 1 0 -1.251912 3.414953 -4.831854 35 1 0 -2.523003 3.181908 -3.620353 36 1 0 -1.892606 4.811772 -3.935168 37 35 0 -4.050436 -2.019794 -1.896215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533190 0.000000 3 C 2.560950 1.532620 0.000000 4 H 3.515653 2.188418 1.096672 0.000000 5 H 2.834924 2.183102 1.097362 1.771382 0.000000 6 H 2.822339 2.182052 1.097219 1.771831 1.769235 7 H 2.161072 1.099915 2.161811 2.502292 3.082385 8 H 2.164012 1.100055 2.162849 2.510534 2.526194 9 C 1.534485 2.567605 3.937489 4.750090 4.263171 10 H 2.174273 2.840468 4.258262 4.953799 4.466593 11 H 2.155038 2.756032 4.196319 4.867219 4.762111 12 C 2.543278 3.922482 5.103209 6.037184 5.283993 13 C 3.879553 5.117287 6.420987 7.289664 6.636004 14 H 4.674536 6.024442 7.235289 8.162904 7.362779 15 C 4.591874 5.560911 6.978949 7.719492 7.391262 16 H 4.751312 5.723296 7.058657 7.806829 7.564197 17 H 5.624428 6.586216 8.024690 8.751576 8.404018 18 H 4.349289 5.054429 6.544257 7.169766 7.029391 19 H 2.723978 4.199897 5.179076 6.182471 5.133508 20 H 1.097578 2.175424 2.811196 3.815418 3.179869 21 H 1.101405 2.160427 2.783369 3.794288 2.609834 22 H 2.801779 4.194784 5.193964 6.163047 5.475636 23 O 3.395820 4.664786 5.332148 6.310514 5.657979 24 C 4.465869 5.536840 6.210043 7.088208 6.695404 25 C 4.450064 5.190103 5.994675 6.707075 6.694411 26 H 5.514559 6.148371 6.899930 7.536449 7.656396 27 H 4.275553 5.030408 6.075314 6.770050 6.772312 28 H 3.963028 4.462138 5.127985 5.769624 5.907725 29 C 5.319319 6.253681 6.590490 7.432734 7.055136 30 H 5.714021 6.781365 7.034664 7.946836 7.349234 31 H 6.259550 7.099111 7.447747 8.217409 7.992077 32 H 4.947583 5.694136 5.834485 6.621248 6.332042 33 C 5.599022 6.793423 7.604821 8.507603 8.032628 34 H 5.977096 7.287442 8.004348 8.972668 8.303321 35 H 5.461325 6.681762 7.676893 8.570261 8.099469 36 H 6.508796 7.596687 8.389207 9.234082 8.896053 37 Br 4.969877 5.943249 7.280636 8.033767 7.295778 6 7 8 9 10 6 H 0.000000 7 H 2.531287 0.000000 8 H 3.082639 1.756415 0.000000 9 C 4.257151 2.796182 2.793353 0.000000 10 H 4.813160 3.179007 2.619443 1.101963 0.000000 11 H 4.436349 2.531425 3.055541 1.099612 1.762546 12 C 5.238191 4.192447 4.234918 1.530024 2.162587 13 C 6.603182 5.249291 5.277492 2.555276 2.814715 14 H 7.352675 6.222915 6.220851 3.506424 3.775965 15 C 7.151110 5.401090 5.703502 3.138296 3.370702 16 H 7.070508 5.437461 6.051722 3.473240 3.986910 17 H 8.229637 6.434602 6.645371 4.141501 4.215468 18 H 6.821938 4.798011 5.079740 2.863584 2.917872 19 H 5.330047 4.711015 4.473257 2.178337 2.598837 20 H 2.627901 2.524348 3.078761 2.144699 3.062959 21 H 3.135271 3.067555 2.517375 2.162103 2.497669 22 H 5.063641 4.324500 4.783000 2.237477 3.178317 23 O 4.900214 4.723104 5.486427 3.377075 4.425063 24 C 5.669005 5.345670 6.404981 4.312490 5.375935 25 C 5.513964 4.705504 6.028812 4.171085 5.195233 26 H 6.358723 5.559959 6.990417 5.216505 6.208337 27 H 5.784819 4.520813 5.714503 3.642300 4.560194 28 H 4.590597 3.907440 5.377930 3.990906 5.022874 29 C 5.830638 6.078364 7.242023 5.526031 6.620258 30 H 6.272441 6.760998 7.750729 5.974609 7.040067 31 H 6.655860 6.798106 8.091907 6.378999 7.470104 32 H 4.980553 5.516219 6.743181 5.426024 6.522766 33 C 7.143677 6.619234 7.550931 5.119502 6.071465 34 H 7.523741 7.256564 8.042426 5.593127 6.516832 35 H 7.363798 6.506936 7.311003 4.698470 5.536605 36 H 7.869558 7.304186 8.381043 6.020852 6.974319 37 Br 7.772686 6.263633 5.654985 3.675930 3.128002 11 12 13 14 15 11 H 0.000000 12 C 2.168043 0.000000 13 C 2.845667 1.441074 0.000000 14 H 3.879013 2.135947 1.087618 0.000000 15 C 2.875906 2.567781 1.509488 2.186534 0.000000 16 H 3.025924 2.868462 2.130340 2.633522 1.100298 17 H 3.920950 3.478576 2.164101 2.448959 1.092092 18 H 2.388138 2.861941 2.169158 3.080633 1.092755 19 H 3.080284 1.097927 2.098494 2.385144 3.490063 20 H 2.519055 2.705787 4.087617 4.768166 4.771170 21 H 3.062849 2.798105 4.152948 4.794623 5.139015 22 H 2.533958 1.255001 2.171815 2.589484 2.979962 23 O 3.521888 2.684280 3.566744 3.788100 4.195380 24 C 4.132491 3.697518 4.251909 4.437845 4.462730 25 C 3.610038 3.999554 4.459844 4.929972 4.219105 26 H 4.564758 5.035155 5.341900 5.746560 4.906316 27 H 2.956608 3.487069 3.706895 4.280506 3.230138 28 H 3.407806 4.175508 4.898346 5.507354 4.750018 29 C 5.390789 5.023641 5.729938 5.854205 6.012820 30 H 6.016718 5.282339 5.992651 5.948027 6.480671 31 H 6.106241 5.898010 6.458225 6.565937 6.541063 32 H 5.295041 5.194445 6.109004 6.374633 6.431805 33 C 4.957090 4.150476 4.219120 4.091601 4.315381 34 H 5.623954 4.444802 4.543436 4.192283 4.919019 35 H 4.515021 3.642147 3.392692 3.243235 3.353003 36 H 5.717071 5.150833 5.118716 5.001485 4.970200 37 Br 4.170327 3.176034 2.379286 2.647734 3.036146 16 17 18 19 20 16 H 0.000000 17 H 1.776502 0.000000 18 H 1.772371 1.775379 0.000000 19 H 3.849907 4.261072 3.849223 0.000000 20 H 4.690038 5.837603 4.687378 2.910163 0.000000 21 H 5.416258 6.098347 5.001280 2.532440 1.759315 22 H 2.797692 3.927675 3.420805 1.822628 2.445412 23 O 3.705299 5.110764 4.652248 2.975825 2.575853 24 C 3.666539 5.295012 4.951027 4.199502 3.604600 25 C 3.326302 5.096636 4.431020 4.789632 3.716406 26 H 3.901512 5.662619 5.127181 5.841965 4.769293 27 H 2.336505 4.098935 3.390964 4.432185 3.783107 28 H 4.006892 5.725645 4.756972 4.922816 3.188894 29 C 5.203318 6.840985 6.465183 5.349250 4.292126 30 H 5.747426 7.256169 7.043641 5.402999 4.693426 31 H 5.616674 7.298407 6.995411 6.316848 5.248550 32 H 5.694995 7.356451 6.731876 5.493332 3.867130 33 C 3.444657 4.879314 5.065593 4.631473 4.880378 34 H 4.194297 5.413886 5.763836 4.679927 5.242569 35 H 2.508145 3.819649 4.195154 4.233899 4.931504 36 H 3.982682 5.435406 5.683328 5.702274 5.757099 37 Br 4.079726 3.051924 3.170743 3.296471 5.598163 21 22 23 24 25 21 H 0.000000 22 H 3.208400 0.000000 23 O 3.811308 1.463477 0.000000 24 C 5.056724 2.463585 1.385332 0.000000 25 C 5.305382 2.990594 2.440842 1.552012 0.000000 26 H 6.391482 4.027880 3.396269 2.223574 1.099469 27 H 5.167513 2.724267 2.746650 2.191428 1.097448 28 H 4.887627 3.262987 2.686310 2.182860 1.097188 29 C 5.830409 3.777632 2.382971 1.551505 2.511631 30 H 6.038245 4.057502 2.636153 2.183080 3.474364 31 H 6.848665 4.654096 3.354748 2.224020 2.775082 32 H 5.477359 4.020640 2.642380 2.182695 2.758147 33 C 6.102688 3.051857 2.425977 1.552784 2.520436 34 H 6.303216 3.379396 2.673973 2.183403 3.480556 35 H 5.974630 2.773016 2.716871 2.189471 2.775808 36 H 7.091098 4.068873 3.387933 2.227341 2.787268 37 Br 4.935543 4.316218 5.760458 6.598031 6.732180 26 27 28 29 30 26 H 0.000000 27 H 1.775129 0.000000 28 H 1.778901 1.771252 0.000000 29 C 2.762874 3.478839 2.768886 0.000000 30 H 3.778962 4.332965 3.772296 1.097282 0.000000 31 H 2.571447 3.784300 3.139867 1.099593 1.779920 32 H 3.105868 3.773664 2.561317 1.097489 1.771807 33 C 2.797232 2.763955 3.480659 2.516629 2.762257 34 H 3.804940 3.773862 4.328911 2.762486 2.553603 35 H 3.159219 2.566280 3.774727 3.481373 3.770249 36 H 2.613851 3.120398 3.805251 2.785089 3.131027 37 Br 7.620546 5.902327 7.034433 8.038736 8.239072 31 32 33 34 35 31 H 0.000000 32 H 1.780230 0.000000 33 C 2.783258 3.478162 0.000000 34 H 3.131703 3.767089 1.097467 0.000000 35 H 3.797305 4.332859 1.097599 1.771361 0.000000 36 H 2.599693 3.798792 1.099652 1.779224 1.775660 37 Br 8.816063 8.328881 6.562652 6.781312 5.688884 36 37 36 H 0.000000 37 Br 7.448748 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544890 2.329887 -0.317646 2 6 0 -0.708794 3.593983 0.534333 3 6 0 -1.617645 4.646092 -0.110633 4 1 0 -1.725722 5.531760 0.527021 5 1 0 -1.215592 4.977788 -1.076311 6 1 0 -2.621054 4.241575 -0.293458 7 1 0 -1.114528 3.317044 1.518455 8 1 0 0.280004 4.035320 0.728296 9 6 0 0.369263 1.273762 0.317624 10 1 0 1.386851 1.678940 0.438730 11 1 0 0.001201 1.052597 1.329930 12 6 0 0.428584 -0.011838 -0.509834 13 6 0 1.266485 -1.090387 -0.050105 14 1 0 1.394005 -1.899979 -0.765097 15 6 0 1.220372 -1.551487 1.386493 16 1 0 0.216946 -1.954391 1.590112 17 1 0 1.951044 -2.340052 1.578714 18 1 0 1.399339 -0.730254 2.084818 19 1 0 0.626214 0.211203 -1.566545 20 1 0 -1.520957 1.864475 -0.505697 21 1 0 -0.141543 2.610079 -1.303493 22 1 0 -0.744711 -0.453673 -0.566307 23 8 0 -2.160533 -0.598168 -0.907385 24 6 0 -2.972181 -1.414369 -0.136549 25 6 0 -2.963395 -1.007154 1.361062 26 1 0 -3.650535 -1.610039 1.971965 27 1 0 -1.955870 -1.116963 1.782049 28 1 0 -3.252111 0.046644 1.460935 29 6 0 -4.427394 -1.290068 -0.660065 30 1 0 -4.468645 -1.581028 -1.717264 31 1 0 -5.138415 -1.916914 -0.102735 32 1 0 -4.759954 -0.246619 -0.588639 33 6 0 -2.539087 -2.901476 -0.246453 34 1 0 -2.551011 -3.214435 -1.298284 35 1 0 -1.514005 -3.026470 0.125446 36 1 0 -3.188663 -3.583377 0.321259 37 35 0 3.557830 -0.473416 -0.223548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5020216 0.2632889 0.1871680 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.6303367751 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000265 0.000015 0.000836 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= 20908800. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1786 756. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 672. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1696 1673. Error on total polarization charges = 0.01012 SCF Done: E(RB3LYP) = -3080.64347278 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0068 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 0.000026677 -0.000044274 -0.000033456 2 6 -0.000011851 -0.000007989 -0.000006194 3 6 0.000002294 -0.000030644 -0.000003898 4 1 0.000002609 -0.000039596 -0.000008406 5 1 0.000003829 0.000005676 -0.000036230 6 1 0.000000873 0.000002762 0.000013442 7 1 0.000037249 0.000019180 -0.000032267 8 1 -0.000022054 0.000021485 0.000025246 9 6 0.000064627 -0.000112766 -0.000012682 10 1 -0.000017530 -0.000013342 -0.000037784 11 1 0.000006844 -0.000035062 0.000037459 12 6 -0.000146602 0.000155926 0.000066515 13 6 -0.000689535 0.000578966 0.000585007 14 1 -0.000004809 0.000027190 0.000007888 15 6 0.000842812 -0.000590174 -0.000475269 16 1 -0.000015060 0.000047150 -0.000050048 17 1 0.000003191 -0.000073370 0.000044353 18 1 -0.000066014 0.000183869 0.000099110 19 1 -0.000020482 0.000036920 -0.000047194 20 1 -0.000021057 0.000001937 -0.000063648 21 1 0.000012045 -0.000010584 0.000016627 22 1 -0.000000734 0.000066771 -0.000233032 23 8 0.000222221 0.000032771 0.000241536 24 6 -0.000104962 -0.000049361 -0.000104613 25 6 0.000035352 -0.000037962 0.000050806 26 1 -0.000056708 -0.000012958 -0.000010094 27 1 0.000033413 -0.000028734 0.000023310 28 1 -0.000067523 0.000036481 -0.000007696 29 6 -0.000018017 0.000005029 0.000055242 30 1 0.000021515 -0.000016990 0.000025367 31 1 -0.000011344 -0.000001986 -0.000024415 32 1 -0.000004424 0.000047254 0.000021268 33 6 0.000033007 0.000018507 0.000003429 34 1 -0.000049394 -0.000079050 0.000007067 35 1 -0.000044390 0.000069675 0.000059620 36 1 0.000047297 0.000013220 -0.000030042 37 35 -0.000023364 -0.000185928 -0.000166325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842812 RMS 0.000161526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000934869 RMS 0.000087821 Search for a saddle point. Step number 70 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 57 58 59 60 61 62 63 64 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 --- -0.03026 0.00019 0.00126 0.00215 0.00296 Eigenvalues --- 0.00340 0.00438 0.00458 0.00692 0.00828 Eigenvalues --- 0.01370 0.01601 0.02005 0.02803 0.02978 Eigenvalues --- 0.03350 0.03433 0.03702 0.03849 0.03994 Eigenvalues --- 0.04026 0.04140 0.04185 0.04489 0.04550 Eigenvalues --- 0.04586 0.04615 0.04674 0.04720 0.04725 Eigenvalues --- 0.04835 0.04872 0.04906 0.05376 0.06013 Eigenvalues --- 0.06348 0.06666 0.06834 0.06999 0.07214 Eigenvalues --- 0.07508 0.07600 0.07800 0.08730 0.09814 Eigenvalues --- 0.10078 0.11323 0.11526 0.11769 0.11979 Eigenvalues --- 0.12317 0.12414 0.12491 0.12523 0.12892 Eigenvalues --- 0.13336 0.13601 0.13658 0.14242 0.14459 Eigenvalues --- 0.14601 0.15395 0.16128 0.16362 0.17455 Eigenvalues --- 0.17749 0.17989 0.18724 0.20257 0.22085 Eigenvalues --- 0.22894 0.24324 0.24548 0.25754 0.27890 Eigenvalues --- 0.28465 0.29562 0.31399 0.31950 0.32304 Eigenvalues --- 0.32470 0.32625 0.32703 0.32748 0.32931 Eigenvalues --- 0.33034 0.33112 0.33184 0.33277 0.33332 Eigenvalues --- 0.33446 0.33485 0.33584 0.33644 0.33836 Eigenvalues --- 0.33889 0.33977 0.34064 0.34231 0.34313 Eigenvalues --- 0.34482 0.38559 0.44437 0.68134 1.54611 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A36 R14 1 -0.71596 0.40053 0.39534 -0.11198 -0.10313 D62 D61 A71 D52 D40 1 -0.09415 -0.08908 -0.08686 -0.08667 0.08462 RFO step: Lambda0=1.903099096D-08 Lambda=-2.82572145D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07095777 RMS(Int)= 0.00168433 Iteration 2 RMS(Cart)= 0.00294501 RMS(Int)= 0.00003054 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00003049 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89731 0.00001 0.00000 -0.00016 -0.00016 2.89715 R2 2.89976 0.00000 0.00000 -0.00048 -0.00048 2.89928 R3 2.07412 0.00002 0.00000 -0.00018 -0.00018 2.07395 R4 2.08135 -0.00000 0.00000 0.00033 0.00033 2.08168 R5 2.89623 -0.00000 0.00000 0.00012 0.00012 2.89635 R6 2.07854 -0.00000 0.00000 0.00005 0.00005 2.07859 R7 2.07880 -0.00000 0.00000 0.00001 0.00001 2.07881 R8 2.07241 0.00000 0.00000 -0.00001 -0.00001 2.07240 R9 2.07371 -0.00000 0.00000 -0.00002 -0.00002 2.07370 R10 2.07344 0.00000 0.00000 0.00001 0.00001 2.07345 R11 2.08241 0.00000 0.00000 0.00046 0.00046 2.08287 R12 2.07796 -0.00000 0.00000 0.00003 0.00003 2.07800 R13 2.89133 -0.00001 0.00000 -0.00016 -0.00016 2.89116 R14 2.72324 -0.00006 0.00000 -0.00187 -0.00187 2.72137 R15 2.07478 -0.00001 0.00000 -0.00040 -0.00040 2.07438 R16 2.37161 0.00003 0.00000 0.01006 0.01006 2.38167 R17 2.05530 -0.00001 0.00000 -0.00003 -0.00003 2.05527 R18 2.85252 -0.00093 0.00000 0.00649 0.00646 2.85897 R19 4.49620 0.00008 0.00000 0.00178 0.00185 4.49805 R20 2.07926 0.00005 0.00000 -0.00041 -0.00041 2.07885 R21 2.06375 -0.00001 0.00000 0.00005 0.00005 2.06381 R22 2.06501 0.00001 0.00000 -0.00014 -0.00006 2.06494 R23 5.99184 0.00008 0.00000 -0.05888 -0.05895 5.93289 R24 2.76557 -0.00008 0.00000 -0.01240 -0.01240 2.75317 R25 2.61790 -0.00006 0.00000 0.00016 0.00016 2.61806 R26 2.93288 0.00002 0.00000 -0.00016 -0.00016 2.93272 R27 2.93192 -0.00001 0.00000 -0.00062 -0.00062 2.93130 R28 2.93434 -0.00000 0.00000 -0.00022 -0.00022 2.93411 R29 2.07770 -0.00000 0.00000 -0.00026 -0.00026 2.07743 R30 2.07388 -0.00001 0.00000 -0.00004 -0.00004 2.07383 R31 2.07339 -0.00006 0.00000 -0.00154 -0.00154 2.07185 R32 2.07356 0.00000 0.00000 0.00004 0.00004 2.07360 R33 2.07793 -0.00001 0.00000 -0.00013 -0.00013 2.07779 R34 2.07395 -0.00000 0.00000 0.00033 0.00033 2.07428 R35 2.07391 0.00001 0.00000 0.00011 0.00011 2.07403 R36 2.07416 0.00001 0.00000 -0.00003 -0.00003 2.07414 R37 2.07804 -0.00001 0.00000 -0.00003 -0.00003 2.07801 A1 1.98351 -0.00001 0.00000 0.00093 0.00093 1.98444 A2 1.92810 0.00001 0.00000 0.00258 0.00258 1.93068 A3 1.90370 0.00001 0.00000 -0.00048 -0.00047 1.90323 A4 1.88480 -0.00001 0.00000 0.00050 0.00050 1.88530 A5 1.90444 -0.00000 0.00000 -0.00092 -0.00092 1.90352 A6 1.85478 -0.00000 0.00000 -0.00292 -0.00292 1.85187 A7 1.97745 0.00001 0.00000 -0.00053 -0.00053 1.97692 A8 1.90608 -0.00000 0.00000 0.00085 0.00085 1.90693 A9 1.90993 0.00001 0.00000 -0.00023 -0.00023 1.90970 A10 1.90776 -0.00001 0.00000 0.00022 0.00022 1.90798 A11 1.90903 -0.00000 0.00000 0.00001 0.00001 1.90904 A12 1.84920 0.00000 0.00000 -0.00030 -0.00030 1.84890 A13 1.94781 0.00000 0.00000 0.00016 0.00016 1.94797 A14 1.93966 -0.00000 0.00000 -0.00029 -0.00029 1.93937 A15 1.93835 0.00000 0.00000 0.00013 0.00013 1.93848 A16 1.87934 0.00000 0.00000 0.00010 0.00010 1.87944 A17 1.88021 -0.00000 0.00000 -0.00000 -0.00000 1.88021 A18 1.87535 -0.00000 0.00000 -0.00009 -0.00009 1.87525 A19 1.92044 0.00003 0.00000 0.00025 0.00025 1.92069 A20 1.89668 0.00003 0.00000 0.00114 0.00114 1.89782 A21 1.95791 -0.00009 0.00000 0.00092 0.00092 1.95883 A22 1.85654 -0.00002 0.00000 -0.00216 -0.00216 1.85438 A23 1.90984 0.00003 0.00000 -0.00194 -0.00194 1.90789 A24 1.91968 0.00002 0.00000 0.00166 0.00165 1.92134 A25 2.07018 0.00005 0.00000 0.00065 0.00066 2.07084 A26 1.93563 -0.00006 0.00000 -0.00071 -0.00071 1.93492 A27 1.85866 0.00002 0.00000 -0.00094 -0.00094 1.85772 A28 1.93309 0.00001 0.00000 0.00110 0.00109 1.93419 A29 1.86968 -0.00002 0.00000 -0.00332 -0.00332 1.86636 A30 1.76858 -0.00002 0.00000 0.00343 0.00344 1.77201 A31 1.99936 0.00006 0.00000 0.00079 0.00078 2.00014 A32 2.11119 -0.00008 0.00000 0.00111 0.00104 2.11223 A33 1.92050 -0.00002 0.00000 0.00150 0.00159 1.92209 A34 1.98433 -0.00002 0.00000 0.00080 0.00086 1.98520 A35 1.60299 -0.00008 0.00000 -0.00055 -0.00059 1.60240 A36 1.74976 0.00016 0.00000 -0.00517 -0.00521 1.74455 A37 1.89213 -0.00005 0.00000 0.00082 0.00091 1.89304 A38 1.94727 -0.00004 0.00000 0.00047 0.00039 1.94766 A39 1.95371 0.00016 0.00000 -0.00364 -0.00367 1.95004 A40 1.88933 0.00003 0.00000 0.00143 0.00142 1.89076 A41 1.88209 -0.00003 0.00000 0.00127 0.00123 1.88332 A42 1.89716 -0.00007 0.00000 -0.00015 -0.00009 1.89707 A43 1.27356 -0.00012 0.00000 0.02406 0.02405 1.29762 A44 2.08898 -0.00031 0.00000 0.00610 0.00610 2.09507 A45 1.95953 0.00007 0.00000 0.00199 0.00199 1.96152 A46 1.89080 -0.00001 0.00000 -0.00212 -0.00212 1.88868 A47 1.94063 -0.00006 0.00000 0.00107 0.00108 1.94170 A48 1.88587 0.00001 0.00000 -0.00026 -0.00026 1.88561 A49 1.89442 -0.00004 0.00000 -0.00326 -0.00326 1.89115 A50 1.89067 0.00004 0.00000 0.00264 0.00264 1.89331 A51 1.97007 -0.00002 0.00000 -0.00034 -0.00034 1.96973 A52 1.92741 -0.00002 0.00000 0.00222 0.00222 1.92963 A53 1.91596 0.00007 0.00000 -0.00095 -0.00095 1.91500 A54 1.88153 0.00000 0.00000 -0.00223 -0.00223 1.87930 A55 1.88770 -0.00001 0.00000 0.00231 0.00231 1.89001 A56 1.87839 -0.00003 0.00000 -0.00105 -0.00105 1.87733 A57 1.91677 -0.00000 0.00000 -0.00060 -0.00060 1.91618 A58 1.97120 -0.00001 0.00000 -0.00020 -0.00020 1.97100 A59 1.91604 0.00003 0.00000 0.00025 0.00025 1.91628 A60 1.88900 0.00000 0.00000 0.00014 0.00014 1.88914 A61 1.87908 -0.00001 0.00000 0.00032 0.00032 1.87940 A62 1.88923 -0.00001 0.00000 0.00012 0.00012 1.88935 A63 1.91549 0.00003 0.00000 0.00238 0.00238 1.91787 A64 1.92364 -0.00001 0.00000 -0.00006 -0.00006 1.92358 A65 1.97423 -0.00000 0.00000 -0.00139 -0.00139 1.97284 A66 1.87802 -0.00001 0.00000 -0.00023 -0.00023 1.87779 A67 1.88762 0.00000 0.00000 -0.00084 -0.00083 1.88678 A68 1.88193 -0.00000 0.00000 0.00013 0.00013 1.88206 A69 0.75296 -0.00015 0.00000 0.00883 0.00877 0.76174 A70 2.90267 -0.00015 0.00000 -0.01039 -0.01039 2.89228 A71 2.92986 0.00020 0.00000 -0.00051 -0.00051 2.92934 D1 3.13665 -0.00002 0.00000 -0.00783 -0.00783 3.12882 D2 -1.01566 -0.00002 0.00000 -0.00729 -0.00729 -1.02295 D3 1.00132 -0.00002 0.00000 -0.00730 -0.00730 0.99401 D4 -1.02493 -0.00002 0.00000 -0.00460 -0.00460 -1.02953 D5 1.10595 -0.00003 0.00000 -0.00406 -0.00406 1.10189 D6 3.12292 -0.00003 0.00000 -0.00407 -0.00407 3.11886 D7 1.00764 -0.00001 0.00000 -0.00694 -0.00694 1.00070 D8 3.13852 -0.00002 0.00000 -0.00639 -0.00639 3.13213 D9 -1.12769 -0.00002 0.00000 -0.00641 -0.00641 -1.13410 D10 -1.08359 -0.00004 0.00000 0.03344 0.03344 -1.05015 D11 0.94271 -0.00003 0.00000 0.03164 0.03164 0.97434 D12 3.06910 -0.00004 0.00000 0.03511 0.03512 3.10421 D13 3.05404 -0.00004 0.00000 0.02914 0.02914 3.08318 D14 -1.20285 -0.00004 0.00000 0.02734 0.02734 -1.17551 D15 0.92354 -0.00004 0.00000 0.03082 0.03082 0.95436 D16 1.04501 -0.00003 0.00000 0.03279 0.03279 1.07781 D17 3.07131 -0.00003 0.00000 0.03099 0.03099 3.10230 D18 -1.08549 -0.00003 0.00000 0.03447 0.03447 -1.05102 D19 3.12878 0.00001 0.00000 -0.00599 -0.00599 3.12279 D20 -1.05629 0.00001 0.00000 -0.00595 -0.00595 -1.06224 D21 1.03044 0.00001 0.00000 -0.00618 -0.00618 1.02426 D22 0.99883 0.00002 0.00000 -0.00688 -0.00688 0.99196 D23 3.09695 0.00002 0.00000 -0.00684 -0.00684 3.09011 D24 -1.09950 0.00001 0.00000 -0.00707 -0.00707 -1.10657 D25 -1.01858 0.00002 0.00000 -0.00665 -0.00665 -1.02523 D26 1.07954 0.00002 0.00000 -0.00661 -0.00661 1.07293 D27 -3.11691 0.00002 0.00000 -0.00684 -0.00684 -3.12375 D28 3.12393 -0.00002 0.00000 0.04817 0.04817 -3.11109 D29 0.85796 -0.00003 0.00000 0.04665 0.04665 0.90461 D30 -1.05174 0.00001 0.00000 0.04346 0.04346 -1.00828 D31 0.98740 -0.00002 0.00000 0.04859 0.04859 1.03599 D32 -1.27857 -0.00002 0.00000 0.04708 0.04708 -1.23149 D33 3.09492 0.00001 0.00000 0.04389 0.04389 3.13881 D34 -1.04606 -0.00003 0.00000 0.05139 0.05139 -0.99467 D35 2.97116 -0.00003 0.00000 0.04987 0.04988 3.02103 D36 1.06146 0.00000 0.00000 0.04669 0.04669 1.10815 D37 -2.96827 0.00001 0.00000 0.01229 0.01230 -2.95597 D38 0.83440 0.00007 0.00000 0.00784 0.00782 0.84222 D39 -1.19173 -0.00006 0.00000 0.01282 0.01283 -1.17890 D40 -0.70114 -0.00001 0.00000 0.01298 0.01299 -0.68815 D41 3.10153 0.00005 0.00000 0.00853 0.00851 3.11004 D42 1.07539 -0.00009 0.00000 0.01351 0.01352 1.08891 D43 1.21303 -0.00004 0.00000 0.01579 0.01579 1.22882 D44 -1.26749 0.00002 0.00000 0.01134 0.01131 -1.25618 D45 2.98956 -0.00011 0.00000 0.01631 0.01632 3.00589 D46 -1.61374 -0.00025 0.00000 -0.10828 -0.10828 -1.72202 D47 0.68340 -0.00026 0.00000 -0.11194 -0.11196 0.57144 D48 2.70353 -0.00020 0.00000 -0.10749 -0.10749 2.59604 D49 1.11293 0.00001 0.00000 -0.03371 -0.03369 1.07924 D50 -3.09135 -0.00001 0.00000 -0.03115 -0.03112 -3.12247 D51 -0.96091 -0.00001 0.00000 -0.03362 -0.03359 -0.99449 D52 -1.37279 0.00005 0.00000 -0.03813 -0.03811 -1.41091 D53 0.70611 0.00003 0.00000 -0.03556 -0.03554 0.67057 D54 2.83655 0.00002 0.00000 -0.03803 -0.03800 2.79855 D55 -3.05895 0.00007 0.00000 -0.03530 -0.03525 -3.09420 D56 -0.98005 0.00005 0.00000 -0.03274 -0.03267 -1.01272 D57 1.15040 0.00004 0.00000 -0.03521 -0.03514 1.11526 D58 1.80176 -0.00006 0.00000 0.00553 0.00563 1.80739 D59 -2.43903 -0.00003 0.00000 0.00649 0.00659 -2.43245 D60 -0.44094 -0.00005 0.00000 0.00657 0.00674 -0.43420 D61 -0.78245 -0.00003 0.00000 0.01188 0.01206 -0.77039 D62 -2.86223 -0.00005 0.00000 0.01222 0.01234 -2.84989 D63 1.37642 -0.00003 0.00000 0.00991 0.01003 1.38645 D64 0.65196 -0.00017 0.00000 -0.01376 -0.01373 0.63823 D65 0.98567 -0.00006 0.00000 0.02482 0.02482 1.01049 D66 3.06685 -0.00001 0.00000 0.02431 0.02432 3.09116 D67 -1.14059 -0.00000 0.00000 0.02685 0.02685 -1.11374 D68 3.08143 0.00008 0.00000 -0.03646 -0.03646 3.04497 D69 -1.09423 0.00005 0.00000 -0.03798 -0.03798 -1.13221 D70 0.97414 0.00005 0.00000 -0.03851 -0.03851 0.93563 D71 0.99737 0.00004 0.00000 -0.03487 -0.03486 0.96250 D72 3.10489 0.00002 0.00000 -0.03638 -0.03638 3.06851 D73 -1.10993 0.00001 0.00000 -0.03691 -0.03691 -1.14684 D74 -1.04935 0.00001 0.00000 -0.03608 -0.03608 -1.08544 D75 1.05817 -0.00001 0.00000 -0.03760 -0.03760 1.02057 D76 3.12654 -0.00002 0.00000 -0.03813 -0.03813 3.08841 D77 1.02372 -0.00007 0.00000 -0.00453 -0.00453 1.01919 D78 3.13403 -0.00008 0.00000 -0.00491 -0.00491 3.12912 D79 -1.03908 -0.00007 0.00000 -0.00472 -0.00472 -1.04380 D80 -3.13245 0.00001 0.00000 -0.00354 -0.00354 -3.13599 D81 -1.02214 0.00001 0.00000 -0.00392 -0.00392 -1.02606 D82 1.08793 0.00001 0.00000 -0.00372 -0.00372 1.08420 D83 -1.08332 -0.00001 0.00000 -0.00612 -0.00612 -1.08944 D84 1.02699 -0.00002 0.00000 -0.00650 -0.00650 1.02048 D85 3.13706 -0.00001 0.00000 -0.00631 -0.00631 3.13075 D86 -0.99061 0.00008 0.00000 0.00444 0.00444 -0.98618 D87 1.07472 0.00007 0.00000 0.00558 0.00557 1.08029 D88 -3.10027 0.00006 0.00000 0.00475 0.00475 -3.09552 D89 3.12885 0.00006 0.00000 0.00348 0.00348 3.13233 D90 -1.08900 0.00006 0.00000 0.00462 0.00462 -1.08439 D91 1.01919 0.00004 0.00000 0.00379 0.00379 1.02298 D92 1.08521 0.00005 0.00000 0.00412 0.00412 1.08933 D93 -3.13265 0.00005 0.00000 0.00526 0.00526 -3.12739 D94 -1.02445 0.00003 0.00000 0.00444 0.00444 -1.02001 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.242519 0.001800 NO RMS Displacement 0.071055 0.001200 NO Predicted change in Energy=-1.548862D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230846 -0.085667 -0.227066 2 6 0 0.646243 -0.205398 1.243823 3 6 0 2.165627 -0.214255 1.445102 4 1 0 2.432024 -0.281614 2.506784 5 1 0 2.627613 -1.066452 0.930794 6 1 0 2.622023 0.699123 1.043423 7 1 0 0.208567 0.627617 1.813381 8 1 0 0.215968 -1.122896 1.671837 9 6 0 -1.288311 -0.093732 -0.441458 10 1 0 -1.718243 -1.035597 -0.063425 11 1 0 -1.734245 0.711391 0.160291 12 6 0 -1.666066 0.079915 -1.913823 13 6 0 -3.061155 0.130743 -2.267365 14 1 0 -3.260062 0.072393 -3.335029 15 6 0 -4.023787 1.024137 -1.516322 16 1 0 -3.702738 2.068401 -1.645216 17 1 0 -5.042421 0.928293 -1.898319 18 1 0 -4.028937 0.803903 -0.446036 19 1 0 -1.130255 -0.642817 -2.542743 20 1 0 0.631030 0.836292 -0.667880 21 1 0 0.678892 -0.915842 -0.795874 22 1 0 -1.152694 1.168506 -2.287773 23 8 0 -0.164385 2.170696 -2.663889 24 6 0 -0.533530 3.501448 -2.774412 25 6 0 -1.134971 4.059367 -1.457035 26 1 0 -1.340853 5.138186 -1.504871 27 1 0 -2.077436 3.550568 -1.217818 28 1 0 -0.441264 3.877929 -0.627644 29 6 0 0.733741 4.329654 -3.112422 30 1 0 1.180139 3.961829 -4.044897 31 1 0 0.525280 5.402753 -3.230534 32 1 0 1.479441 4.209939 -2.315889 33 6 0 -1.571943 3.704927 -3.910663 34 1 0 -1.167440 3.326644 -4.858210 35 1 0 -2.488105 3.141223 -3.692537 36 1 0 -1.851163 4.758717 -4.054754 37 35 0 -4.080630 -1.985916 -1.885136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533103 0.000000 3 C 2.560480 1.532684 0.000000 4 H 3.515326 2.188582 1.096665 0.000000 5 H 2.836736 2.182940 1.097353 1.771432 0.000000 6 H 2.819178 2.182206 1.097225 1.771827 1.769173 7 H 2.161643 1.099941 2.162051 2.500253 3.082307 8 H 2.163769 1.100061 2.162916 2.513124 2.523561 9 C 1.534231 2.568101 3.937426 4.750612 4.261891 10 H 2.174417 2.826468 4.246728 4.939552 4.458238 11 H 2.155673 2.771509 4.209104 4.883634 4.772861 12 C 2.543785 3.924144 5.103997 6.038775 5.276522 13 C 3.879037 5.117249 6.420334 7.289551 6.635027 14 H 4.676628 6.025137 7.236706 8.164064 7.359275 15 C 4.582112 5.562314 6.972266 7.718022 7.389185 16 H 4.703641 5.694765 7.014150 7.771549 7.519074 17 H 5.623927 6.596910 8.027443 8.759917 8.415006 18 H 4.357182 5.072635 6.556346 7.186203 7.050075 19 H 2.743241 4.205397 5.191282 6.190155 5.134832 20 H 1.097485 2.177144 2.814841 3.817300 3.187873 21 H 1.101580 2.160130 2.779312 3.792527 2.607983 22 H 2.780943 4.194754 5.182435 6.159612 5.444716 23 O 3.344471 4.644690 5.291573 6.284187 5.585349 24 C 4.465494 5.592744 6.236681 7.141225 6.677356 25 C 4.534268 5.353090 6.130268 6.876004 6.792112 26 H 5.602826 6.329119 7.046017 7.726720 7.757494 27 H 4.419498 5.252179 6.266468 6.992389 6.933318 28 H 4.040086 4.621538 5.276185 5.948295 6.024420 29 C 5.298419 6.288976 6.593060 7.464813 7.003736 30 H 5.644396 6.754360 6.967851 7.905602 7.220546 31 H 6.263407 7.175365 7.490200 8.298465 7.974150 32 H 4.937044 5.732449 5.847170 6.658802 6.300758 33 C 5.584580 6.839570 7.616668 8.550315 7.990121 34 H 5.920014 7.280080 7.961095 8.956495 8.198432 35 H 5.460312 6.737334 7.701415 8.622938 8.077765 36 H 6.515675 7.678177 8.432881 9.316889 8.879624 37 Br 4.994893 5.941713 7.296916 8.037926 7.333171 6 7 8 9 10 6 H 0.000000 7 H 2.534308 0.000000 8 H 3.082816 1.756242 0.000000 9 C 4.257252 2.800945 2.790708 0.000000 10 H 4.803360 3.162481 2.599986 1.102207 0.000000 11 H 4.444900 2.552302 3.074526 1.099628 1.761327 12 C 5.245611 4.207883 4.224425 1.529938 2.161264 13 C 6.601734 5.252663 5.275269 2.554859 2.832157 14 H 7.359521 6.232639 6.211297 3.505446 3.782623 15 C 7.129146 5.399720 5.722730 3.144486 3.415984 16 H 7.007589 5.416278 6.045120 3.457356 4.009375 17 H 8.212799 6.437392 6.678627 4.154555 4.274794 18 H 6.816505 4.805465 5.120270 2.883887 2.978164 19 H 5.361061 4.730991 4.450335 2.177585 2.578182 20 H 2.628959 2.525604 3.079767 2.144780 3.064052 21 H 3.125201 3.067847 2.519279 2.161333 2.509398 22 H 5.056251 4.354889 4.775172 2.240651 3.182081 23 O 4.865568 4.750382 5.458107 3.366013 4.411032 24 C 5.690905 5.464198 6.458748 4.351745 5.416435 25 C 5.626591 4.927233 6.202477 4.278217 5.314228 26 H 6.473288 5.810054 7.191405 5.339154 6.351046 27 H 5.943809 4.791411 5.954080 3.808724 4.742842 28 H 4.720275 4.116480 5.543268 4.065249 5.108009 29 C 5.832445 6.184208 7.272381 5.548792 6.640371 30 H 6.214119 6.810311 7.711361 5.960334 7.016195 31 H 6.692322 6.952935 8.167803 6.424905 7.517734 32 H 4.991623 5.612399 6.777717 5.449361 6.543274 33 C 7.153123 6.738304 7.593998 5.152246 6.106981 34 H 7.489537 7.327228 8.022078 5.587601 6.505574 35 H 7.382857 6.626115 7.366901 4.740671 5.586499 36 H 7.904499 7.466157 8.465238 6.076099 7.037220 37 Br 7.791754 6.237531 5.644255 3.669006 3.130912 11 12 13 14 15 11 H 0.000000 12 C 2.169184 0.000000 13 C 2.826899 1.440086 0.000000 14 H 3.867001 2.135581 1.087600 0.000000 15 C 2.854969 2.570683 1.512904 2.190157 0.000000 16 H 2.996048 2.859066 2.133827 2.652448 1.100079 17 H 3.902430 3.481345 2.167417 2.444076 1.092119 18 H 2.375249 2.874320 2.169559 3.077752 1.092722 19 H 3.083030 1.097714 2.098238 2.382293 3.493537 20 H 2.509181 2.720502 4.085142 4.778893 4.735236 21 H 3.063555 2.782117 4.153141 4.789496 5.137875 22 H 2.557376 1.260326 2.172463 2.595998 2.976433 23 O 3.545423 2.681233 3.565097 3.799542 4.186466 24 C 4.223579 3.705421 4.243541 4.416637 4.461138 25 C 3.766141 4.040639 4.449822 4.892733 4.190632 26 H 4.745949 5.085185 5.349329 5.717963 4.911585 27 H 3.174569 3.563577 3.710048 4.240152 3.203161 28 H 3.509929 4.192769 4.857358 5.455058 4.665657 29 C 5.467489 5.025535 5.722431 5.841600 6.008998 30 H 6.061566 5.264183 5.985433 5.945335 6.488803 31 H 6.213857 5.904941 6.448589 6.538537 6.542538 32 H 5.357153 5.207013 6.104033 6.373447 6.408913 33 C 5.055716 4.139679 4.206302 4.046777 4.350982 34 H 5.687369 4.411269 4.529064 4.158040 4.962708 35 H 4.616999 3.634719 3.379718 3.184564 3.402394 36 H 5.844753 5.148694 5.106564 4.946174 5.011091 37 Br 4.118830 3.177828 2.380267 2.648048 3.033096 16 17 18 19 20 16 H 0.000000 17 H 1.777261 0.000000 18 H 1.772962 1.775317 0.000000 19 H 3.843687 4.264823 3.858956 0.000000 20 H 4.610296 5.806074 4.665357 2.967322 0.000000 21 H 5.368964 6.111436 5.024298 2.529646 1.757454 22 H 2.779463 3.916549 3.434779 1.829318 2.432302 23 O 3.683491 5.091650 4.660661 2.977153 2.529302 24 C 3.656855 5.264861 4.991588 4.193410 3.591203 25 C 3.254656 5.026582 4.471600 4.825901 3.758955 26 H 3.875794 5.619573 5.208928 5.877204 4.805743 27 H 2.240780 4.016284 3.456612 4.498562 3.873696 28 H 3.866143 5.611204 4.728003 4.957768 3.225367 29 C 5.191176 6.812294 6.497972 5.340832 4.264964 30 H 5.760731 7.247785 7.075222 5.366298 4.634085 31 H 5.613134 7.266008 7.045831 6.305773 5.237456 32 H 5.647209 7.312883 6.740895 5.514637 3.849316 33 C 3.514364 4.878877 5.143578 4.579211 4.857757 34 H 4.281850 5.434015 5.832638 4.595584 5.195692 35 H 2.611092 3.826331 4.286840 4.181476 4.918360 36 H 4.058572 5.431988 5.779801 5.655304 5.746096 37 Br 4.078952 3.068849 3.139549 3.307729 5.625505 21 22 23 24 25 21 H 0.000000 22 H 3.150393 0.000000 23 O 3.705039 1.456915 0.000000 24 C 4.989693 2.462275 1.385419 0.000000 25 C 5.336660 3.007909 2.442460 1.551930 0.000000 26 H 6.421316 4.050518 3.396085 2.223155 1.099329 27 H 5.265378 2.770230 2.766755 2.192953 1.097426 28 H 4.925779 3.256246 2.671629 2.181483 1.096375 29 C 5.734513 3.772472 2.380948 1.551178 2.511065 30 H 5.882098 4.041317 2.631175 2.182371 3.473654 31 H 6.773168 4.651155 3.353046 2.223530 2.776043 32 H 5.406012 4.022343 2.642306 2.182718 2.755985 33 C 6.009965 3.040226 2.426836 1.552666 2.517312 34 H 6.157126 3.356326 2.675328 2.185088 3.479358 35 H 5.905955 2.765556 2.720242 2.189310 2.769735 36 H 7.015847 4.061982 3.387858 2.226243 2.783912 37 Br 4.998459 4.322650 5.763753 6.594231 6.738369 26 27 28 29 30 26 H 0.000000 27 H 1.773551 0.000000 28 H 1.779616 1.769896 0.000000 29 C 2.746249 3.478393 2.785466 0.000000 30 H 3.767087 4.332817 3.783333 1.097303 0.000000 31 H 2.555457 3.775678 3.167702 1.099521 1.779969 32 H 3.077897 3.780464 2.578665 1.097664 1.772176 33 C 2.809888 2.744224 3.476576 2.518661 2.767304 34 H 3.815317 3.759081 4.327694 2.769168 2.564383 35 H 3.176465 2.541741 3.758439 3.482699 3.775389 36 H 2.627988 3.091769 3.809028 2.784567 3.134313 37 Br 7.642238 5.925432 7.015051 8.035597 8.228968 31 32 33 34 35 31 H 0.000000 32 H 1.780394 0.000000 33 C 2.782720 3.479840 0.000000 34 H 3.134462 3.774862 1.097528 0.000000 35 H 3.795846 4.333444 1.097585 1.771251 0.000000 36 H 2.596459 3.797069 1.099636 1.778722 1.775721 37 Br 8.810046 8.335979 6.540792 6.749010 5.664838 36 37 36 H 0.000000 37 Br 7.427506 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560124 2.336137 -0.300534 2 6 0 -0.654780 3.631873 0.513415 3 6 0 -1.599203 4.668175 -0.105666 4 1 0 -1.661089 5.575374 0.507387 5 1 0 -1.259758 4.964527 -1.106234 6 1 0 -2.614344 4.264747 -0.208805 7 1 0 -0.991947 3.395754 1.533434 8 1 0 0.348368 4.070381 0.620843 9 6 0 0.396553 1.298477 0.301043 10 1 0 1.415732 1.713929 0.360478 11 1 0 0.087817 1.091550 1.335956 12 6 0 0.425657 0.000329 -0.508077 13 6 0 1.251148 -1.084419 -0.043602 14 1 0 1.367122 -1.900854 -0.752726 15 6 0 1.208935 -1.533286 1.400564 16 1 0 0.192396 -1.888652 1.625372 17 1 0 1.908003 -2.351188 1.587819 18 1 0 1.437454 -0.713421 2.085867 19 1 0 0.612461 0.205733 -1.570098 20 1 0 -1.548332 1.869247 -0.400187 21 1 0 -0.231676 2.577637 -1.323900 22 1 0 -0.759470 -0.427391 -0.538903 23 8 0 -2.178555 -0.538741 -0.849388 24 6 0 -2.978632 -1.413981 -0.132996 25 6 0 -2.961118 -1.118617 1.390468 26 1 0 -3.666676 -1.744757 1.954970 27 1 0 -1.959248 -1.289159 1.804612 28 1 0 -3.217290 -0.067217 1.566455 29 6 0 -4.437908 -1.258829 -0.635583 30 1 0 -4.484317 -1.467559 -1.711850 31 1 0 -5.141034 -1.931688 -0.123897 32 1 0 -4.776361 -0.226099 -0.481365 33 6 0 -2.537124 -2.886553 -0.350650 34 1 0 -2.549716 -3.125636 -1.421747 35 1 0 -1.510574 -3.031867 0.009589 36 1 0 -3.181889 -3.610312 0.168630 37 35 0 3.551211 -0.499400 -0.225626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4975155 0.2636970 0.1867521 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1131.8338473702 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 -0.002810 -0.001040 0.002116 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= 20671875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 1080. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 2625 2488. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 1080. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2625 2488. Error on total polarization charges = 0.00993 SCF Done: E(RB3LYP) = -3080.64331365 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0068 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 0.000288424 -0.000289755 0.000055259 2 6 -0.000103069 0.000052429 -0.000021132 3 6 -0.000022031 0.000003502 0.000014955 4 1 0.000007569 -0.000063758 -0.000002321 5 1 0.000011090 0.000020685 -0.000047608 6 1 -0.000017020 0.000018354 0.000032993 7 1 0.000021414 0.000083825 -0.000053146 8 1 0.000022097 0.000001267 0.000060854 9 6 0.000186758 0.000297402 -0.000045729 10 1 -0.000192049 0.000175993 -0.000096858 11 1 0.000118770 0.000176812 -0.000090463 12 6 -0.000549809 0.000618046 0.000319887 13 6 -0.001831838 0.001410950 0.001248443 14 1 0.000068648 0.000224041 0.000006448 15 6 0.002117612 -0.001590130 -0.001051029 16 1 -0.000149680 0.000000357 -0.000097050 17 1 0.000030848 -0.000249727 0.000049227 18 1 -0.000117828 0.000501411 0.000067200 19 1 0.000117109 0.000118980 -0.000092088 20 1 -0.000050557 0.000119046 0.000057228 21 1 -0.000052467 -0.000149235 0.000161167 22 1 0.000236905 -0.000110248 -0.000452154 23 8 -0.000449121 -0.000362856 0.000371694 24 6 -0.000383450 0.000339446 -0.000266850 25 6 -0.000057324 -0.000580794 0.000128476 26 1 -0.000063160 -0.000023339 -0.000010742 27 1 0.000053225 -0.000196499 0.000093056 28 1 0.000616694 0.000167118 0.000323043 29 6 0.000025787 -0.000019738 -0.000076095 30 1 0.000001700 -0.000036263 0.000083283 31 1 -0.000003019 -0.000003743 0.000008582 32 1 -0.000125535 0.000051418 -0.000054386 33 6 0.000154306 0.000060523 -0.000450482 34 1 0.000188219 -0.000148179 0.000003810 35 1 -0.000030512 0.000087148 0.000061130 36 1 -0.000042025 -0.000001209 0.000043947 37 35 -0.000026678 -0.000703281 -0.000282550 ------------------------------------------------------------------- Cartesian Forces: Max 0.002117612 RMS 0.000421500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002496588 RMS 0.000287376 Search for a saddle point. Step number 71 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 22 23 24 26 29 32 33 34 35 36 39 42 43 45 47 48 49 50 51 52 53 54 59 60 61 62 63 64 66 67 68 69 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 --- -0.03007 0.00142 0.00183 0.00237 0.00250 Eigenvalues --- 0.00392 0.00417 0.00441 0.00655 0.00808 Eigenvalues --- 0.01042 0.01589 0.01893 0.02795 0.02851 Eigenvalues --- 0.03327 0.03440 0.03666 0.03852 0.03995 Eigenvalues --- 0.04026 0.04138 0.04176 0.04495 0.04542 Eigenvalues --- 0.04587 0.04618 0.04669 0.04719 0.04725 Eigenvalues --- 0.04837 0.04874 0.04907 0.05378 0.06004 Eigenvalues --- 0.06352 0.06666 0.06842 0.07002 0.07213 Eigenvalues --- 0.07508 0.07604 0.07804 0.08765 0.09799 Eigenvalues --- 0.10086 0.11361 0.11498 0.11770 0.11980 Eigenvalues --- 0.12318 0.12377 0.12491 0.12523 0.12918 Eigenvalues --- 0.13334 0.13602 0.13655 0.14240 0.14461 Eigenvalues --- 0.14602 0.15388 0.16127 0.16350 0.17471 Eigenvalues --- 0.17748 0.17956 0.18718 0.20250 0.22080 Eigenvalues --- 0.22895 0.24325 0.24547 0.25751 0.27891 Eigenvalues --- 0.28465 0.29561 0.31400 0.31950 0.32304 Eigenvalues --- 0.32470 0.32619 0.32702 0.32749 0.32931 Eigenvalues --- 0.33038 0.33112 0.33216 0.33284 0.33332 Eigenvalues --- 0.33445 0.33490 0.33606 0.33646 0.33837 Eigenvalues --- 0.33916 0.33991 0.34065 0.34235 0.34321 Eigenvalues --- 0.34482 0.38548 0.44416 0.67244 1.53294 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A36 R14 1 0.71444 -0.40124 -0.39818 0.11348 0.10308 D62 A71 D40 D61 D52 1 0.09357 0.09090 -0.08837 0.08796 0.08771 RFO step: Lambda0=2.655321995D-06 Lambda=-3.18334639D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06039608 RMS(Int)= 0.00139085 Iteration 2 RMS(Cart)= 0.00218274 RMS(Int)= 0.00003057 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00003056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89715 -0.00006 0.00000 0.00012 0.00012 2.89726 R2 2.89928 0.00013 0.00000 0.00036 0.00036 2.89964 R3 2.07395 0.00006 0.00000 0.00015 0.00015 2.07409 R4 2.08168 0.00001 0.00000 -0.00026 -0.00026 2.08142 R5 2.89635 -0.00003 0.00000 -0.00014 -0.00014 2.89622 R6 2.07859 0.00002 0.00000 -0.00004 -0.00004 2.07854 R7 2.07881 0.00002 0.00000 -0.00000 -0.00000 2.07881 R8 2.07240 0.00000 0.00000 0.00001 0.00001 2.07240 R9 2.07370 0.00002 0.00000 -0.00000 -0.00000 2.07369 R10 2.07345 -0.00001 0.00000 0.00001 0.00001 2.07346 R11 2.08287 -0.00011 0.00000 -0.00045 -0.00045 2.08242 R12 2.07800 0.00003 0.00000 -0.00000 -0.00000 2.07799 R13 2.89116 -0.00001 0.00000 0.00014 0.00014 2.89130 R14 2.72137 -0.00009 0.00000 0.00154 0.00154 2.72291 R15 2.07438 0.00003 0.00000 0.00028 0.00028 2.07466 R16 2.38167 -0.00056 0.00000 -0.00881 -0.00881 2.37286 R17 2.05527 -0.00003 0.00000 0.00002 0.00002 2.05529 R18 2.85897 -0.00250 0.00000 -0.00544 -0.00548 2.85350 R19 4.49805 0.00042 0.00000 -0.00094 -0.00086 4.49719 R20 2.07885 -0.00003 0.00000 0.00036 0.00036 2.07921 R21 2.06381 -0.00002 0.00000 -0.00007 -0.00007 2.06374 R22 2.06494 -0.00011 0.00000 0.00020 0.00028 2.06523 R23 5.93289 0.00015 0.00000 0.05963 0.05957 5.99245 R24 2.75317 -0.00059 0.00000 0.01107 0.01107 2.76424 R25 2.61806 -0.00032 0.00000 -0.00019 -0.00019 2.61787 R26 2.93272 0.00004 0.00000 0.00022 0.00022 2.93294 R27 2.93130 -0.00008 0.00000 0.00045 0.00045 2.93175 R28 2.93411 0.00006 0.00000 0.00015 0.00015 2.93426 R29 2.07743 -0.00001 0.00000 0.00025 0.00025 2.07768 R30 2.07383 0.00007 0.00000 0.00003 0.00003 2.07386 R31 2.07185 0.00061 0.00000 0.00143 0.00143 2.07328 R32 2.07360 -0.00007 0.00000 -0.00004 -0.00004 2.07357 R33 2.07779 0.00000 0.00000 0.00005 0.00005 2.07785 R34 2.07428 -0.00013 0.00000 -0.00037 -0.00037 2.07391 R35 2.07403 0.00011 0.00000 -0.00005 -0.00005 2.07398 R36 2.07414 -0.00001 0.00000 0.00003 0.00003 2.07416 R37 2.07801 0.00001 0.00000 0.00003 0.00003 2.07804 A1 1.98444 -0.00007 0.00000 -0.00118 -0.00118 1.98326 A2 1.93068 -0.00002 0.00000 -0.00227 -0.00227 1.92841 A3 1.90323 -0.00002 0.00000 0.00085 0.00085 1.90408 A4 1.88530 0.00002 0.00000 -0.00024 -0.00024 1.88506 A5 1.90352 0.00002 0.00000 0.00094 0.00094 1.90445 A6 1.85187 0.00008 0.00000 0.00217 0.00217 1.85404 A7 1.97692 -0.00003 0.00000 0.00064 0.00064 1.97755 A8 1.90693 -0.00000 0.00000 -0.00090 -0.00090 1.90602 A9 1.90970 0.00003 0.00000 0.00019 0.00019 1.90989 A10 1.90798 0.00002 0.00000 -0.00031 -0.00031 1.90768 A11 1.90904 -0.00002 0.00000 0.00009 0.00009 1.90912 A12 1.84890 0.00001 0.00000 0.00027 0.00027 1.84917 A13 1.94797 0.00002 0.00000 -0.00015 -0.00015 1.94782 A14 1.93937 -0.00001 0.00000 0.00017 0.00017 1.93954 A15 1.93848 -0.00002 0.00000 -0.00003 -0.00003 1.93845 A16 1.87944 -0.00001 0.00000 -0.00002 -0.00002 1.87942 A17 1.88021 0.00001 0.00000 -0.00007 -0.00007 1.88014 A18 1.87525 0.00000 0.00000 0.00010 0.00010 1.87535 A19 1.92069 -0.00019 0.00000 -0.00057 -0.00057 1.92012 A20 1.89782 -0.00013 0.00000 -0.00108 -0.00108 1.89674 A21 1.95883 0.00072 0.00000 -0.00044 -0.00044 1.95839 A22 1.85438 0.00014 0.00000 0.00198 0.00198 1.85636 A23 1.90789 -0.00025 0.00000 0.00238 0.00238 1.91028 A24 1.92134 -0.00031 0.00000 -0.00218 -0.00218 1.91916 A25 2.07084 -0.00016 0.00000 -0.00069 -0.00068 2.07016 A26 1.93492 0.00039 0.00000 0.00137 0.00137 1.93629 A27 1.85772 -0.00042 0.00000 -0.00112 -0.00112 1.85660 A28 1.93419 -0.00031 0.00000 -0.00110 -0.00111 1.93308 A29 1.86636 0.00065 0.00000 0.00385 0.00385 1.87021 A30 1.77201 -0.00016 0.00000 -0.00248 -0.00248 1.76953 A31 2.00014 0.00003 0.00000 -0.00055 -0.00056 1.99959 A32 2.11223 0.00010 0.00000 -0.00081 -0.00088 2.11136 A33 1.92209 -0.00041 0.00000 -0.00174 -0.00166 1.92043 A34 1.98520 -0.00012 0.00000 -0.00068 -0.00061 1.98458 A35 1.60240 -0.00006 0.00000 -0.00019 -0.00022 1.60218 A36 1.74455 0.00042 0.00000 0.00507 0.00502 1.74957 A37 1.89304 -0.00004 0.00000 -0.00152 -0.00143 1.89161 A38 1.94766 -0.00020 0.00000 0.00012 0.00005 1.94771 A39 1.95004 0.00036 0.00000 0.00350 0.00347 1.95350 A40 1.89076 0.00007 0.00000 -0.00143 -0.00143 1.88932 A41 1.88332 -0.00012 0.00000 -0.00127 -0.00130 1.88201 A42 1.89707 -0.00008 0.00000 0.00039 0.00044 1.89751 A43 1.29762 -0.00020 0.00000 -0.02382 -0.02382 1.27380 A44 2.09507 -0.00100 0.00000 -0.00605 -0.00605 2.08903 A45 1.96152 -0.00072 0.00000 -0.00259 -0.00259 1.95893 A46 1.88868 0.00045 0.00000 0.00248 0.00247 1.89115 A47 1.94170 -0.00001 0.00000 -0.00105 -0.00104 1.94066 A48 1.88561 -0.00009 0.00000 0.00030 0.00030 1.88592 A49 1.89115 0.00080 0.00000 0.00355 0.00355 1.89470 A50 1.89331 -0.00044 0.00000 -0.00274 -0.00274 1.89057 A51 1.96973 0.00005 0.00000 0.00060 0.00060 1.97033 A52 1.92963 0.00001 0.00000 -0.00200 -0.00200 1.92763 A53 1.91500 -0.00019 0.00000 0.00059 0.00059 1.91559 A54 1.87930 0.00004 0.00000 0.00207 0.00207 1.88137 A55 1.89001 -0.00003 0.00000 -0.00192 -0.00192 1.88808 A56 1.87733 0.00012 0.00000 0.00069 0.00069 1.87802 A57 1.91618 0.00000 0.00000 0.00076 0.00076 1.91693 A58 1.97100 -0.00000 0.00000 -0.00007 -0.00007 1.97093 A59 1.91628 -0.00004 0.00000 -0.00004 -0.00004 1.91624 A60 1.88914 0.00003 0.00000 -0.00010 -0.00010 1.88904 A61 1.87940 0.00002 0.00000 -0.00036 -0.00036 1.87904 A62 1.88935 -0.00001 0.00000 -0.00022 -0.00022 1.88914 A63 1.91787 -0.00027 0.00000 -0.00293 -0.00293 1.91494 A64 1.92358 0.00001 0.00000 0.00054 0.00054 1.92411 A65 1.97284 0.00003 0.00000 0.00123 0.00123 1.97407 A66 1.87779 0.00013 0.00000 0.00062 0.00062 1.87842 A67 1.88678 0.00015 0.00000 0.00075 0.00075 1.88753 A68 1.88206 -0.00004 0.00000 -0.00018 -0.00018 1.88188 A69 0.76174 -0.00043 0.00000 -0.00865 -0.00870 0.75303 A70 2.89228 -0.00028 0.00000 0.00758 0.00759 2.89986 A71 2.92934 0.00032 0.00000 0.00189 0.00188 2.93122 D1 3.12882 -0.00002 0.00000 -0.00637 -0.00637 3.12245 D2 -1.02295 -0.00002 0.00000 -0.00698 -0.00698 -1.02993 D3 0.99401 0.00001 0.00000 -0.00706 -0.00706 0.98696 D4 -1.02953 -0.00006 0.00000 -0.00922 -0.00922 -1.03875 D5 1.10189 -0.00006 0.00000 -0.00984 -0.00983 1.09206 D6 3.11886 -0.00003 0.00000 -0.00991 -0.00991 3.10895 D7 1.00070 0.00002 0.00000 -0.00739 -0.00739 0.99331 D8 3.13213 0.00002 0.00000 -0.00801 -0.00801 3.12412 D9 -1.13410 0.00005 0.00000 -0.00808 -0.00808 -1.14218 D10 -1.05015 -0.00003 0.00000 -0.02460 -0.02460 -1.07474 D11 0.97434 -0.00004 0.00000 -0.02315 -0.02315 0.95119 D12 3.10421 -0.00006 0.00000 -0.02694 -0.02694 3.07727 D13 3.08318 0.00003 0.00000 -0.02071 -0.02071 3.06247 D14 -1.17551 0.00002 0.00000 -0.01926 -0.01926 -1.19477 D15 0.95436 0.00000 0.00000 -0.02305 -0.02305 0.93131 D16 1.07781 -0.00009 0.00000 -0.02363 -0.02363 1.05418 D17 3.10230 -0.00010 0.00000 -0.02218 -0.02218 3.08012 D18 -1.05102 -0.00011 0.00000 -0.02597 -0.02597 -1.07699 D19 3.12279 0.00004 0.00000 0.00306 0.00306 3.12585 D20 -1.06224 0.00003 0.00000 0.00305 0.00305 -1.05919 D21 1.02426 0.00002 0.00000 0.00327 0.00327 1.02753 D22 0.99196 0.00005 0.00000 0.00401 0.00401 0.99596 D23 3.09011 0.00005 0.00000 0.00400 0.00400 3.09411 D24 -1.10657 0.00003 0.00000 0.00422 0.00422 -1.10235 D25 -1.02523 0.00004 0.00000 0.00381 0.00381 -1.02142 D26 1.07293 0.00003 0.00000 0.00380 0.00380 1.07673 D27 -3.12375 0.00002 0.00000 0.00402 0.00402 -3.11974 D28 -3.11109 -0.00039 0.00000 -0.04474 -0.04474 3.12735 D29 0.90461 -0.00019 0.00000 -0.04386 -0.04386 0.86075 D30 -1.00828 0.00003 0.00000 -0.04102 -0.04102 -1.04930 D31 1.03599 -0.00045 0.00000 -0.04540 -0.04540 0.99059 D32 -1.23149 -0.00025 0.00000 -0.04452 -0.04452 -1.27601 D33 3.13881 -0.00003 0.00000 -0.04168 -0.04168 3.09713 D34 -0.99467 -0.00029 0.00000 -0.04793 -0.04793 -1.04260 D35 3.02103 -0.00009 0.00000 -0.04705 -0.04705 2.97399 D36 1.10815 0.00013 0.00000 -0.04422 -0.04421 1.06394 D37 -2.95597 -0.00013 0.00000 -0.01009 -0.01008 -2.96605 D38 0.84222 -0.00010 0.00000 -0.00667 -0.00669 0.83553 D39 -1.17890 -0.00041 0.00000 -0.01152 -0.01150 -1.19041 D40 -0.68815 -0.00001 0.00000 -0.00985 -0.00984 -0.69799 D41 3.11004 0.00002 0.00000 -0.00643 -0.00644 3.10359 D42 1.08891 -0.00029 0.00000 -0.01128 -0.01126 1.07765 D43 1.22882 0.00001 0.00000 -0.01126 -0.01126 1.21756 D44 -1.25618 0.00003 0.00000 -0.00784 -0.00787 -1.26404 D45 3.00589 -0.00027 0.00000 -0.01269 -0.01268 2.99320 D46 -1.72202 0.00063 0.00000 0.08966 0.08968 -1.63234 D47 0.57144 0.00037 0.00000 0.09158 0.09156 0.66300 D48 2.59604 0.00032 0.00000 0.08840 0.08841 2.68445 D49 1.07924 0.00019 0.00000 0.03321 0.03322 1.11246 D50 -3.12247 0.00012 0.00000 0.03055 0.03057 -3.09190 D51 -0.99449 0.00014 0.00000 0.03364 0.03366 -0.96083 D52 -1.41091 0.00016 0.00000 0.03655 0.03657 -1.37434 D53 0.67057 0.00010 0.00000 0.03389 0.03392 0.70448 D54 2.79855 0.00011 0.00000 0.03699 0.03701 2.83556 D55 -3.09420 0.00006 0.00000 0.03457 0.03463 -3.05957 D56 -1.01272 -0.00000 0.00000 0.03191 0.03198 -0.98075 D57 1.11526 0.00001 0.00000 0.03501 0.03507 1.15033 D58 1.80739 0.00006 0.00000 -0.00568 -0.00557 1.80182 D59 -2.43245 -0.00002 0.00000 -0.00674 -0.00664 -2.43909 D60 -0.43420 -0.00011 0.00000 -0.00690 -0.00673 -0.44093 D61 -0.77039 -0.00005 0.00000 -0.01230 -0.01211 -0.78250 D62 -2.84989 -0.00015 0.00000 -0.01170 -0.01158 -2.86146 D63 1.38645 -0.00012 0.00000 -0.00952 -0.00940 1.37704 D64 0.63823 -0.00045 0.00000 0.01384 0.01386 0.65209 D65 1.01049 0.00050 0.00000 -0.02084 -0.02084 0.98965 D66 3.09116 0.00024 0.00000 -0.02041 -0.02041 3.07075 D67 -1.11374 -0.00003 0.00000 -0.02284 -0.02284 -1.13658 D68 3.04497 0.00005 0.00000 0.02692 0.02692 3.07189 D69 -1.13221 0.00015 0.00000 0.02856 0.02856 -1.10364 D70 0.93563 0.00019 0.00000 0.02855 0.02855 0.96418 D71 0.96250 -0.00001 0.00000 0.02522 0.02522 0.98772 D72 3.06851 0.00009 0.00000 0.02687 0.02687 3.09538 D73 -1.14684 0.00013 0.00000 0.02685 0.02685 -1.11999 D74 -1.08544 0.00013 0.00000 0.02638 0.02638 -1.05905 D75 1.02057 0.00023 0.00000 0.02803 0.02803 1.04860 D76 3.08841 0.00027 0.00000 0.02802 0.02802 3.11642 D77 1.01919 0.00018 0.00000 0.00595 0.00594 1.02514 D78 3.12912 0.00022 0.00000 0.00630 0.00630 3.13542 D79 -1.04380 0.00018 0.00000 0.00596 0.00595 -1.03785 D80 -3.13599 -0.00048 0.00000 0.00446 0.00446 -3.13153 D81 -1.02606 -0.00044 0.00000 0.00482 0.00482 -1.02125 D82 1.08420 -0.00048 0.00000 0.00447 0.00447 1.08867 D83 -1.08944 0.00018 0.00000 0.00735 0.00735 -1.08209 D84 1.02048 0.00022 0.00000 0.00771 0.00771 1.02820 D85 3.13075 0.00018 0.00000 0.00736 0.00736 3.13811 D86 -0.98618 -0.00018 0.00000 0.00234 0.00234 -0.98383 D87 1.08029 -0.00018 0.00000 0.00164 0.00164 1.08193 D88 -3.09552 -0.00020 0.00000 0.00263 0.00263 -3.09289 D89 3.13233 0.00018 0.00000 0.00384 0.00384 3.13617 D90 -1.08439 0.00018 0.00000 0.00314 0.00314 -1.08125 D91 1.02298 0.00016 0.00000 0.00413 0.00413 1.02711 D92 1.08933 0.00009 0.00000 0.00303 0.00304 1.09237 D93 -3.12739 0.00009 0.00000 0.00233 0.00233 -3.12505 D94 -1.02001 0.00007 0.00000 0.00332 0.00333 -1.01669 Item Value Threshold Converged? Maximum Force 0.002497 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.213915 0.001800 NO RMS Displacement 0.060720 0.001200 NO Predicted change in Energy=-1.694398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227279 -0.098974 -0.230022 2 6 0 0.634723 -0.145508 1.247281 3 6 0 2.151655 -0.210237 1.456147 4 1 0 2.412227 -0.226399 2.521288 5 1 0 2.576274 -1.111128 0.995417 6 1 0 2.649407 0.656579 1.003614 7 1 0 0.234463 0.740816 1.761131 8 1 0 0.162315 -1.013827 1.729969 9 6 0 -1.291043 -0.060933 -0.448429 10 1 0 -1.754117 -0.972673 -0.037784 11 1 0 -1.707786 0.781927 0.121741 12 6 0 -1.659319 0.075898 -1.927138 13 6 0 -3.053163 0.107354 -2.291025 14 1 0 -3.243424 0.032836 -3.359271 15 6 0 -4.026620 1.002288 -1.561924 16 1 0 -3.732874 2.048371 -1.735175 17 1 0 -5.046942 0.868523 -1.927569 18 1 0 -4.014501 0.825499 -0.483515 19 1 0 -1.114510 -0.656908 -2.536634 20 1 0 0.662834 0.780641 -0.721157 21 1 0 0.644119 -0.977915 -0.746628 22 1 0 -1.149376 1.153754 -2.320687 23 8 0 -0.166553 2.158747 -2.725355 24 6 0 -0.531199 3.494304 -2.774586 25 6 0 -1.079269 4.004058 -1.414947 26 1 0 -1.306485 5.079763 -1.421639 27 1 0 -1.999121 3.468639 -1.147408 28 1 0 -0.343074 3.814631 -0.623850 29 6 0 0.725761 4.331118 -3.130517 30 1 0 1.132147 4.000744 -4.094745 31 1 0 0.518396 5.408968 -3.195697 32 1 0 1.502694 4.176106 -2.371057 33 6 0 -1.607761 3.742362 -3.865685 34 1 0 -1.236973 3.393226 -4.837862 35 1 0 -2.519602 3.176589 -3.635089 36 1 0 -1.885128 4.801789 -3.965284 37 35 0 -4.048654 -2.016625 -1.889522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533167 0.000000 3 C 2.561009 1.532612 0.000000 4 H 3.515671 2.188415 1.096669 0.000000 5 H 2.836183 2.182998 1.097351 1.771423 0.000000 6 H 2.821245 2.182125 1.097230 1.771790 1.769239 7 H 2.161015 1.099918 2.161746 2.501200 3.082223 8 H 2.163964 1.100061 2.162916 2.511639 2.525120 9 C 1.534422 2.567325 3.937242 4.749822 4.259547 10 H 2.173991 2.835868 4.250670 4.946130 4.454095 11 H 2.155040 2.759406 4.202417 4.873300 4.764466 12 C 2.543626 3.922828 5.104117 6.037993 5.281156 13 C 3.879640 5.117035 6.421238 7.289735 6.631437 14 H 4.674971 6.024297 7.235621 8.163000 7.358047 15 C 4.591558 5.562121 6.982124 7.722762 7.389502 16 H 4.749673 5.725736 7.064951 7.813727 7.565971 17 H 5.624511 6.587052 8.027021 8.753879 8.400970 18 H 4.348748 5.055076 6.546489 7.172040 7.026812 19 H 2.726196 4.199923 5.177804 6.181083 5.128702 20 H 1.097563 2.175613 2.817638 3.819418 3.191657 21 H 1.101442 2.160709 2.777447 3.790812 2.604936 22 H 2.799176 4.195412 5.198245 6.167216 5.477838 23 O 3.388081 4.661917 5.335835 6.313976 5.662096 24 C 4.467856 5.548244 6.230604 7.110110 6.714113 25 C 4.466093 5.219591 6.036749 6.751390 6.733349 26 H 5.530977 6.180201 6.944385 7.584909 7.697085 27 H 4.304221 5.072842 6.127117 6.824414 6.819106 28 H 3.974507 4.487752 5.172004 5.814938 5.950439 29 C 5.318559 6.262075 6.610187 7.453726 7.075717 30 H 5.706361 6.780566 7.041602 7.954824 7.357071 31 H 6.262380 7.113774 7.475470 8.247901 8.019473 32 H 4.948437 5.702814 5.857358 6.644121 6.359290 33 C 5.598328 6.803432 7.620902 8.526711 8.043186 34 H 5.964201 7.283876 8.005142 8.976382 8.298025 35 H 5.465268 6.695045 7.694928 8.590939 8.111354 36 H 6.513979 7.615525 8.414745 9.264208 8.914889 37 Br 4.971411 5.939244 7.273264 8.025156 7.282339 6 7 8 9 10 6 H 0.000000 7 H 2.532367 0.000000 8 H 3.082770 1.756402 0.000000 9 C 4.260329 2.802164 2.786696 0.000000 10 H 4.809366 3.182230 2.607558 1.101969 0.000000 11 H 4.447307 2.541971 3.050968 1.099627 1.762445 12 C 5.243245 4.199029 4.228508 1.530009 2.162902 13 C 6.608752 5.256398 5.269226 2.555102 2.816216 14 H 7.358620 6.230204 6.212482 3.506221 3.776421 15 C 7.160366 5.409980 5.696355 3.139059 3.374573 16 H 7.083189 5.447349 6.046220 3.473819 3.990404 17 H 8.238359 6.443295 6.637559 4.142285 4.219477 18 H 6.829917 4.806173 5.072320 2.864300 2.922573 19 H 5.331574 4.716369 4.467838 2.178749 2.598664 20 H 2.633762 2.519293 3.078742 2.144822 3.063129 21 H 3.123475 3.067688 2.523284 2.162090 2.500805 22 H 5.072367 4.329753 4.777735 2.236265 3.177900 23 O 4.908294 4.722276 5.479351 3.372810 4.421446 24 C 5.695940 5.361031 6.410555 4.316025 5.379543 25 C 5.563999 4.739421 6.050719 4.183677 5.207672 26 H 6.410577 5.597410 7.015828 5.232029 6.224742 27 H 5.843234 4.570504 5.748357 3.667127 4.584380 28 H 4.645092 3.933195 5.395358 3.993672 5.025216 29 C 5.856081 6.087681 7.246395 5.527315 6.621555 30 H 6.283214 6.761970 7.746857 5.971992 7.037352 31 H 6.690338 6.814866 8.101930 6.382896 7.474093 32 H 5.009034 5.521286 6.749106 5.427150 6.523872 33 C 7.166283 6.638081 7.554194 5.122792 6.075014 34 H 7.531005 7.262721 8.032219 5.585809 6.509167 35 H 7.388279 6.529705 7.316838 4.705922 5.544632 36 H 7.901564 7.333211 8.393409 6.030528 6.984756 37 Br 7.770475 6.267043 5.642569 3.675037 3.127885 11 12 13 14 15 11 H 0.000000 12 C 2.167655 0.000000 13 C 2.843682 1.440904 0.000000 14 H 3.877727 2.135942 1.087613 0.000000 15 C 2.874071 2.568208 1.510005 2.187165 0.000000 16 H 3.025393 2.868297 2.130382 2.634318 1.100270 17 H 3.918819 3.479116 2.164864 2.449657 1.092084 18 H 2.385198 2.862312 2.169561 3.081046 1.092871 19 H 3.080451 1.097865 2.098283 2.384272 3.490469 20 H 2.516012 2.709879 4.089796 4.772600 4.769381 21 H 3.063097 2.794629 4.151248 4.791713 5.138260 22 H 2.532890 1.255666 2.172611 2.592325 2.979463 23 O 3.518094 2.683982 3.567824 3.793215 4.194173 24 C 4.138847 3.698151 4.250360 4.436189 4.460792 25 C 3.624717 4.003653 4.455118 4.922862 4.209407 26 H 4.584154 5.041695 5.341495 5.742614 4.903532 27 H 2.985639 3.497733 3.703661 4.271460 3.219545 28 H 3.408173 4.172431 4.885484 5.495137 4.728400 29 C 5.394080 5.024304 5.729328 5.855082 6.010551 30 H 6.017039 5.281593 5.994056 5.952381 6.482191 31 H 6.113165 5.898586 6.456127 6.563599 6.537982 32 H 5.295439 5.196835 6.108762 6.377216 6.426596 33 C 4.967268 4.147720 4.216874 4.085637 4.320440 34 H 5.624786 4.433437 4.536726 4.183813 4.922448 35 H 4.528491 3.643003 3.392845 3.237773 3.361057 36 H 5.735374 5.151609 5.119098 4.995511 4.979793 37 Br 4.166141 3.176317 2.379809 2.647423 3.036715 16 17 18 19 20 16 H 0.000000 17 H 1.776467 0.000000 18 H 1.772395 1.775691 0.000000 19 H 3.849247 4.261681 3.850035 0.000000 20 H 4.685896 5.836497 4.683583 2.919153 0.000000 21 H 5.412366 6.098535 5.002426 2.529810 1.758840 22 H 2.796002 3.927712 3.419341 1.823827 2.445774 23 O 3.702875 5.110708 4.648666 2.976937 2.569799 24 C 3.663580 5.291890 4.950244 4.198742 3.606417 25 C 3.311929 5.082991 4.425651 4.794166 3.729167 26 H 3.895511 5.655222 5.129541 5.847176 4.780308 27 H 2.317009 4.081479 3.389499 4.442142 3.806970 28 H 3.980636 5.701369 4.736452 4.924278 3.197877 29 C 5.199744 6.838184 6.462668 5.349738 4.291254 30 H 5.748718 7.258692 7.043518 5.400824 4.687261 31 H 5.612489 7.293612 6.993660 6.316296 5.250297 32 H 5.687071 7.350818 6.725238 5.498654 3.867391 33 C 3.453228 4.882951 5.073417 4.622040 4.880107 34 H 4.202954 5.418468 5.767862 4.659854 5.232794 35 H 2.520829 3.824950 4.206515 4.228071 4.935531 36 H 3.996106 5.442420 5.698055 5.694933 5.760737 37 Br 4.080163 3.053212 3.171070 3.297997 5.602490 21 22 23 24 25 21 H 0.000000 22 H 3.199734 0.000000 23 O 3.796208 1.462774 0.000000 24 C 5.049230 2.462994 1.385316 0.000000 25 C 5.313828 2.991574 2.440367 1.552047 0.000000 26 H 6.399684 4.030697 3.395799 2.223784 1.099460 27 H 5.188370 2.730814 2.750279 2.191611 1.097441 28 H 4.894703 3.257245 2.681312 2.182582 1.097132 29 C 5.820259 3.777249 2.383187 1.551417 2.511630 30 H 6.019560 4.056844 2.637197 2.183122 3.474434 31 H 6.841492 4.653381 3.354745 2.223718 2.774414 32 H 5.471732 4.021271 2.642281 2.182753 2.758674 33 C 6.089375 3.049267 2.425958 1.552745 2.520696 34 H 6.275633 3.370324 2.670660 2.182990 3.480566 35 H 5.967599 2.774353 2.720378 2.189784 2.772777 36 H 7.082500 4.068684 3.387712 2.227196 2.791057 37 Br 4.940369 4.317756 5.762209 6.597436 6.729865 26 27 28 29 30 26 H 0.000000 27 H 1.775012 0.000000 28 H 1.779097 1.770964 0.000000 29 C 2.758760 3.478732 2.773544 0.000000 30 H 3.775805 4.332986 3.775980 1.097284 0.000000 31 H 2.566290 3.781303 3.146178 1.099550 1.779908 32 H 3.099915 3.776312 2.567149 1.097466 1.771766 33 C 2.802279 2.759912 3.480539 2.516433 2.761581 34 H 3.810488 3.769086 4.328341 2.765320 2.556175 35 H 3.161184 2.558271 3.769871 3.481366 3.771709 36 H 2.623399 3.119408 3.810195 2.781206 3.124481 37 Br 7.622147 5.902494 7.024015 8.039213 8.240900 31 32 33 34 35 31 H 0.000000 32 H 1.780118 0.000000 33 C 2.783344 3.478071 0.000000 34 H 3.137076 3.768793 1.097502 0.000000 35 H 3.795525 4.333090 1.097600 1.771647 0.000000 36 H 2.595738 3.796099 1.099653 1.779199 1.775629 37 Br 8.814957 8.330621 6.559657 6.772352 5.688099 36 37 36 H 0.000000 37 Br 7.448516 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539998 2.332718 -0.312871 2 6 0 -0.687181 3.601505 0.535137 3 6 0 -1.579467 4.664865 -0.114470 4 1 0 -1.678238 5.552603 0.521807 5 1 0 -1.169224 4.990006 -1.078920 6 1 0 -2.587492 4.273606 -0.300787 7 1 0 -1.098801 3.333279 1.519232 8 1 0 0.307574 4.028923 0.729842 9 6 0 0.373416 1.273574 0.318269 10 1 0 1.392487 1.676077 0.435833 11 1 0 0.008670 1.052922 1.331903 12 6 0 0.425807 -0.012202 -0.509357 13 6 0 1.258997 -1.094591 -0.050631 14 1 0 1.383871 -1.903827 -0.766484 15 6 0 1.211307 -1.556870 1.386080 16 1 0 0.205936 -1.955045 1.589249 17 1 0 1.938100 -2.349138 1.577733 18 1 0 1.393983 -0.736767 2.084957 19 1 0 0.622716 0.209332 -1.566455 20 1 0 -1.520793 1.872955 -0.489801 21 1 0 -0.144661 2.605622 -1.304036 22 1 0 -0.750863 -0.447341 -0.562261 23 8 0 -2.168522 -0.580251 -0.897350 24 6 0 -2.979043 -1.406473 -0.136091 25 6 0 -2.963823 -1.021111 1.367276 26 1 0 -3.656785 -1.624945 1.970601 27 1 0 -1.957111 -1.148013 1.785370 28 1 0 -3.240261 0.034368 1.482367 29 6 0 -4.435897 -1.271986 -0.652215 30 1 0 -4.481989 -1.548331 -1.713130 31 1 0 -5.145867 -1.905009 -0.100641 32 1 0 -4.766203 -0.229032 -0.565162 33 6 0 -2.549088 -2.892507 -0.269726 34 1 0 -2.558642 -3.187110 -1.326905 35 1 0 -1.525652 -3.026787 0.103466 36 1 0 -3.202475 -3.582257 0.283960 37 35 0 3.553420 -0.487018 -0.223753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5004171 0.2636072 0.1871018 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.4787376907 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.002009 0.000890 0.000097 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= 21051603. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 865. Iteration 1 A*A^-1 deviation from orthogonality is 4.52D-15 for 2263 1018. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 934. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2635 2504. Error on total polarization charges = 0.01006 SCF Done: E(RB3LYP) = -3080.64347750 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0068 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 0.000076111 -0.000047076 -0.000072563 2 6 -0.000016042 0.000039115 -0.000004948 3 6 0.000003576 0.000009651 -0.000006022 4 1 0.000002238 -0.000045818 -0.000007127 5 1 0.000006152 0.000009128 -0.000040902 6 1 -0.000004622 0.000004184 0.000017906 7 1 -0.000007268 -0.000002801 -0.000022614 8 1 0.000026798 -0.000008069 0.000017740 9 6 0.000093953 -0.000005331 0.000019351 10 1 -0.000044698 -0.000032466 -0.000108690 11 1 0.000025384 -0.000055146 0.000089309 12 6 -0.000176705 0.000265420 0.000131490 13 6 -0.000886869 0.000715444 0.000694168 14 1 -0.000005002 0.000089084 0.000011694 15 6 0.001080352 -0.000736949 -0.000539468 16 1 -0.000043813 0.000056436 -0.000043096 17 1 0.000013451 -0.000119962 0.000043252 18 1 -0.000098661 0.000192700 0.000006881 19 1 0.000022708 0.000019648 -0.000012839 20 1 -0.000023787 0.000058056 -0.000063766 21 1 -0.000051178 -0.000088547 0.000092710 22 1 0.000028136 0.000049609 -0.000365800 23 8 0.000168050 -0.000160066 0.000163256 24 6 -0.000155822 -0.000014138 -0.000045685 25 6 0.000017834 -0.000035647 0.000025631 26 1 -0.000090806 -0.000020212 -0.000015270 27 1 0.000037912 -0.000025116 0.000042436 28 1 0.000040335 0.000113274 -0.000004676 29 6 0.000045985 -0.000041461 0.000041669 30 1 0.000019343 -0.000030809 0.000030198 31 1 -0.000013981 0.000001154 -0.000038467 32 1 -0.000009119 0.000039356 0.000038586 33 6 0.000046871 0.000053423 -0.000016310 34 1 -0.000076302 -0.000064935 0.000042904 35 1 -0.000032058 0.000038558 0.000034234 36 1 0.000001686 0.000013966 0.000010397 37 35 -0.000020143 -0.000233656 -0.000145570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080352 RMS 0.000200172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001202420 RMS 0.000103880 Search for a saddle point. Step number 72 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 58 59 60 61 62 63 64 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 --- -0.03008 0.00120 0.00172 0.00212 0.00226 Eigenvalues --- 0.00410 0.00439 0.00508 0.00674 0.00775 Eigenvalues --- 0.01375 0.01507 0.02009 0.02803 0.02856 Eigenvalues --- 0.03321 0.03417 0.03649 0.03850 0.03996 Eigenvalues --- 0.04026 0.04146 0.04182 0.04502 0.04545 Eigenvalues --- 0.04587 0.04612 0.04677 0.04719 0.04725 Eigenvalues --- 0.04841 0.04874 0.04910 0.05373 0.05997 Eigenvalues --- 0.06344 0.06664 0.06842 0.07005 0.07214 Eigenvalues --- 0.07521 0.07605 0.07803 0.08788 0.09808 Eigenvalues --- 0.10089 0.11380 0.11511 0.11770 0.11981 Eigenvalues --- 0.12318 0.12388 0.12492 0.12529 0.12901 Eigenvalues --- 0.13338 0.13604 0.13655 0.14248 0.14465 Eigenvalues --- 0.14601 0.15352 0.16128 0.16365 0.17477 Eigenvalues --- 0.17756 0.17988 0.18748 0.20256 0.22084 Eigenvalues --- 0.22902 0.24326 0.24551 0.25759 0.27893 Eigenvalues --- 0.28465 0.29564 0.31404 0.31950 0.32305 Eigenvalues --- 0.32471 0.32614 0.32702 0.32750 0.32931 Eigenvalues --- 0.33034 0.33105 0.33187 0.33278 0.33332 Eigenvalues --- 0.33447 0.33488 0.33586 0.33645 0.33848 Eigenvalues --- 0.33891 0.33978 0.34067 0.34238 0.34314 Eigenvalues --- 0.34482 0.38522 0.44398 0.66650 1.52485 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A36 R14 1 -0.71300 0.40001 0.39752 -0.11350 -0.10300 D62 D40 A71 D61 D42 1 -0.09465 0.09449 -0.09274 -0.09021 0.08804 RFO step: Lambda0=1.254966687D-07 Lambda=-1.25744231D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01308363 RMS(Int)= 0.00006558 Iteration 2 RMS(Cart)= 0.00009017 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89726 0.00000 0.00000 0.00009 0.00009 2.89736 R2 2.89964 -0.00002 0.00000 0.00005 0.00005 2.89969 R3 2.07409 0.00006 0.00000 0.00010 0.00010 2.07419 R4 2.08142 0.00000 0.00000 -0.00004 -0.00004 2.08138 R5 2.89622 -0.00001 0.00000 -0.00005 -0.00005 2.89617 R6 2.07854 -0.00000 0.00000 -0.00001 -0.00001 2.07854 R7 2.07881 0.00000 0.00000 0.00001 0.00001 2.07883 R8 2.07240 0.00000 0.00000 0.00001 0.00001 2.07241 R9 2.07369 0.00000 0.00000 -0.00002 -0.00002 2.07368 R10 2.07346 -0.00001 0.00000 -0.00000 -0.00000 2.07346 R11 2.08242 0.00001 0.00000 -0.00003 -0.00003 2.08239 R12 2.07799 -0.00000 0.00000 0.00002 0.00002 2.07802 R13 2.89130 0.00001 0.00000 -0.00001 -0.00001 2.89129 R14 2.72291 -0.00005 0.00000 0.00009 0.00009 2.72300 R15 2.07466 0.00000 0.00000 0.00002 0.00002 2.07468 R16 2.37286 -0.00005 0.00000 -0.00066 -0.00066 2.37220 R17 2.05529 -0.00002 0.00000 0.00001 0.00001 2.05530 R18 2.85350 -0.00120 0.00000 -0.00044 -0.00045 2.85305 R19 4.49719 0.00014 0.00000 0.00062 0.00062 4.49781 R20 2.07921 0.00005 0.00000 0.00012 0.00012 2.07933 R21 2.06374 -0.00001 0.00000 -0.00005 -0.00005 2.06369 R22 2.06523 -0.00006 0.00000 -0.00007 -0.00006 2.06516 R23 5.99245 0.00004 0.00000 0.01481 0.01480 6.00726 R24 2.76424 -0.00017 0.00000 0.00056 0.00056 2.76480 R25 2.61787 0.00001 0.00000 0.00007 0.00007 2.61794 R26 2.93294 0.00003 0.00000 0.00024 0.00024 2.93318 R27 2.93175 0.00000 0.00000 0.00009 0.00009 2.93185 R28 2.93426 0.00000 0.00000 0.00000 0.00000 2.93427 R29 2.07768 -0.00000 0.00000 0.00001 0.00001 2.07768 R30 2.07386 -0.00001 0.00000 0.00008 0.00008 2.07394 R31 2.07328 -0.00000 0.00000 0.00014 0.00014 2.07342 R32 2.07357 -0.00000 0.00000 0.00006 0.00006 2.07363 R33 2.07785 0.00000 0.00000 0.00005 0.00005 2.07790 R34 2.07391 0.00001 0.00000 0.00002 0.00002 2.07393 R35 2.07398 -0.00003 0.00000 -0.00019 -0.00019 2.07378 R36 2.07416 0.00001 0.00000 0.00008 0.00008 2.07425 R37 2.07804 0.00001 0.00000 -0.00001 -0.00001 2.07804 A1 1.98326 0.00000 0.00000 -0.00046 -0.00046 1.98280 A2 1.92841 0.00002 0.00000 0.00004 0.00004 1.92845 A3 1.90408 -0.00002 0.00000 0.00001 0.00001 1.90408 A4 1.88506 -0.00004 0.00000 -0.00048 -0.00048 1.88457 A5 1.90445 0.00001 0.00000 0.00037 0.00037 1.90483 A6 1.85404 0.00004 0.00000 0.00059 0.00059 1.85463 A7 1.97755 -0.00001 0.00000 0.00023 0.00023 1.97778 A8 1.90602 0.00000 0.00000 -0.00009 -0.00009 1.90593 A9 1.90989 0.00001 0.00000 -0.00003 -0.00003 1.90985 A10 1.90768 0.00000 0.00000 -0.00010 -0.00010 1.90758 A11 1.90912 -0.00001 0.00000 0.00002 0.00002 1.90915 A12 1.84917 -0.00000 0.00000 -0.00006 -0.00006 1.84912 A13 1.94782 -0.00000 0.00000 -0.00007 -0.00007 1.94775 A14 1.93954 -0.00000 0.00000 0.00003 0.00003 1.93957 A15 1.93845 -0.00000 0.00000 0.00000 0.00000 1.93846 A16 1.87942 0.00000 0.00000 0.00003 0.00003 1.87945 A17 1.88014 0.00000 0.00000 -0.00002 -0.00002 1.88011 A18 1.87535 0.00000 0.00000 0.00003 0.00003 1.87538 A19 1.92012 0.00006 0.00000 0.00064 0.00064 1.92076 A20 1.89674 -0.00004 0.00000 -0.00063 -0.00063 1.89612 A21 1.95839 -0.00002 0.00000 -0.00006 -0.00006 1.95833 A22 1.85636 -0.00001 0.00000 0.00011 0.00011 1.85647 A23 1.91028 -0.00006 0.00000 -0.00074 -0.00074 1.90953 A24 1.91916 0.00006 0.00000 0.00069 0.00069 1.91985 A25 2.07016 0.00001 0.00000 0.00008 0.00008 2.07024 A26 1.93629 -0.00004 0.00000 -0.00057 -0.00057 1.93572 A27 1.85660 0.00008 0.00000 0.00172 0.00172 1.85831 A28 1.93308 0.00001 0.00000 0.00044 0.00044 1.93352 A29 1.87021 0.00001 0.00000 -0.00107 -0.00107 1.86914 A30 1.76953 -0.00008 0.00000 -0.00070 -0.00070 1.76884 A31 1.99959 0.00004 0.00000 -0.00011 -0.00011 1.99947 A32 2.11136 -0.00001 0.00000 -0.00006 -0.00006 2.11130 A33 1.92043 -0.00010 0.00000 0.00012 0.00012 1.92056 A34 1.98458 -0.00006 0.00000 -0.00040 -0.00039 1.98419 A35 1.60218 -0.00006 0.00000 0.00023 0.00023 1.60241 A36 1.74957 0.00020 0.00000 0.00050 0.00049 1.75007 A37 1.89161 -0.00003 0.00000 -0.00041 -0.00041 1.89120 A38 1.94771 -0.00009 0.00000 -0.00025 -0.00025 1.94746 A39 1.95350 0.00019 0.00000 0.00082 0.00081 1.95432 A40 1.88932 0.00004 0.00000 -0.00018 -0.00018 1.88914 A41 1.88201 -0.00005 0.00000 -0.00027 -0.00027 1.88174 A42 1.89751 -0.00006 0.00000 0.00026 0.00026 1.89777 A43 1.27380 -0.00012 0.00000 -0.00608 -0.00609 1.26771 A44 2.08903 -0.00027 0.00000 0.00187 0.00187 2.09090 A45 1.95893 0.00012 0.00000 0.00057 0.00057 1.95950 A46 1.89115 -0.00005 0.00000 -0.00071 -0.00071 1.89044 A47 1.94066 -0.00006 0.00000 0.00056 0.00056 1.94122 A48 1.88592 -0.00004 0.00000 0.00022 0.00022 1.88614 A49 1.89470 -0.00007 0.00000 -0.00095 -0.00095 1.89376 A50 1.89057 0.00011 0.00000 0.00031 0.00031 1.89088 A51 1.97033 -0.00001 0.00000 -0.00031 -0.00031 1.97002 A52 1.92763 0.00002 0.00000 -0.00070 -0.00070 1.92693 A53 1.91559 0.00003 0.00000 0.00126 0.00126 1.91685 A54 1.88137 -0.00002 0.00000 -0.00004 -0.00004 1.88133 A55 1.88808 -0.00002 0.00000 -0.00037 -0.00037 1.88771 A56 1.87802 0.00000 0.00000 0.00017 0.00017 1.87819 A57 1.91693 -0.00001 0.00000 0.00033 0.00033 1.91726 A58 1.97093 0.00000 0.00000 0.00033 0.00033 1.97127 A59 1.91624 0.00000 0.00000 -0.00078 -0.00078 1.91546 A60 1.88904 0.00001 0.00000 -0.00011 -0.00011 1.88893 A61 1.87904 0.00000 0.00000 -0.00009 -0.00009 1.87895 A62 1.88914 -0.00000 0.00000 0.00031 0.00031 1.88945 A63 1.91494 0.00004 0.00000 0.00011 0.00011 1.91505 A64 1.92411 -0.00002 0.00000 0.00040 0.00040 1.92451 A65 1.97407 -0.00001 0.00000 -0.00013 -0.00013 1.97395 A66 1.87842 -0.00003 0.00000 -0.00027 -0.00027 1.87815 A67 1.88753 0.00002 0.00000 0.00001 0.00001 1.88755 A68 1.88188 -0.00001 0.00000 -0.00015 -0.00015 1.88173 A69 0.75303 -0.00020 0.00000 -0.00204 -0.00204 0.75099 A70 2.89986 -0.00007 0.00000 0.00146 0.00146 2.90133 A71 2.93122 -0.00004 0.00000 -0.00335 -0.00335 2.92787 D1 3.12245 0.00002 0.00000 -0.00439 -0.00439 3.11806 D2 -1.02993 0.00002 0.00000 -0.00442 -0.00442 -1.03435 D3 0.98696 0.00003 0.00000 -0.00456 -0.00456 0.98240 D4 -1.03875 -0.00002 0.00000 -0.00531 -0.00531 -1.04406 D5 1.09206 -0.00002 0.00000 -0.00534 -0.00534 1.08672 D6 3.10895 -0.00001 0.00000 -0.00548 -0.00548 3.10347 D7 0.99331 0.00003 0.00000 -0.00456 -0.00456 0.98875 D8 3.12412 0.00003 0.00000 -0.00460 -0.00460 3.11952 D9 -1.14218 0.00004 0.00000 -0.00473 -0.00473 -1.14691 D10 -1.07474 -0.00005 0.00000 -0.00396 -0.00396 -1.07871 D11 0.95119 -0.00004 0.00000 -0.00383 -0.00383 0.94736 D12 3.07727 0.00000 0.00000 -0.00343 -0.00343 3.07385 D13 3.06247 -0.00005 0.00000 -0.00336 -0.00336 3.05912 D14 -1.19477 -0.00004 0.00000 -0.00322 -0.00322 -1.19800 D15 0.93131 0.00000 0.00000 -0.00282 -0.00282 0.92849 D16 1.05418 -0.00007 0.00000 -0.00399 -0.00399 1.05019 D17 3.08012 -0.00007 0.00000 -0.00386 -0.00386 3.07626 D18 -1.07699 -0.00002 0.00000 -0.00346 -0.00346 -1.08044 D19 3.12585 0.00002 0.00000 0.00008 0.00008 3.12593 D20 -1.05919 0.00002 0.00000 0.00009 0.00009 -1.05910 D21 1.02753 0.00002 0.00000 0.00015 0.00015 1.02768 D22 0.99596 0.00002 0.00000 0.00010 0.00010 0.99607 D23 3.09411 0.00002 0.00000 0.00012 0.00012 3.09423 D24 -1.10235 0.00002 0.00000 0.00018 0.00018 -1.10218 D25 -1.02142 0.00002 0.00000 0.00021 0.00021 -1.02121 D26 1.07673 0.00002 0.00000 0.00023 0.00023 1.07695 D27 -3.11974 0.00002 0.00000 0.00028 0.00028 -3.11945 D28 3.12735 -0.00003 0.00000 0.00183 0.00183 3.12918 D29 0.86075 -0.00000 0.00000 0.00168 0.00168 0.86243 D30 -1.04930 0.00006 0.00000 0.00187 0.00187 -1.04743 D31 0.99059 -0.00005 0.00000 0.00158 0.00158 0.99217 D32 -1.27601 -0.00003 0.00000 0.00143 0.00143 -1.27458 D33 3.09713 0.00004 0.00000 0.00162 0.00162 3.09875 D34 -1.04260 -0.00004 0.00000 0.00148 0.00148 -1.04112 D35 2.97399 -0.00002 0.00000 0.00133 0.00133 2.97531 D36 1.06394 0.00005 0.00000 0.00152 0.00152 1.06545 D37 -2.96605 0.00004 0.00000 0.00300 0.00300 -2.96305 D38 0.83553 0.00010 0.00000 0.00402 0.00402 0.83955 D39 -1.19041 -0.00007 0.00000 0.00328 0.00329 -1.18712 D40 -0.69799 -0.00001 0.00000 0.00269 0.00269 -0.69529 D41 3.10359 0.00006 0.00000 0.00371 0.00371 3.10730 D42 1.07765 -0.00011 0.00000 0.00298 0.00298 1.08063 D43 1.21756 -0.00009 0.00000 0.00154 0.00154 1.21910 D44 -1.26404 -0.00002 0.00000 0.00256 0.00256 -1.26149 D45 2.99320 -0.00019 0.00000 0.00182 0.00182 2.99503 D46 -1.63234 -0.00014 0.00000 0.00719 0.00719 -1.62515 D47 0.66300 -0.00004 0.00000 0.00917 0.00917 0.67217 D48 2.68445 -0.00007 0.00000 0.00790 0.00790 2.69235 D49 1.11246 0.00004 0.00000 0.00879 0.00879 1.12125 D50 -3.09190 0.00002 0.00000 0.00815 0.00816 -3.08375 D51 -0.96083 0.00001 0.00000 0.00890 0.00890 -0.95193 D52 -1.37434 0.00007 0.00000 0.00971 0.00971 -1.36463 D53 0.70448 0.00005 0.00000 0.00907 0.00907 0.71356 D54 2.83556 0.00004 0.00000 0.00982 0.00982 2.84538 D55 -3.05957 0.00006 0.00000 0.00932 0.00932 -3.05025 D56 -0.98075 0.00003 0.00000 0.00868 0.00868 -0.97206 D57 1.15033 0.00002 0.00000 0.00943 0.00943 1.15976 D58 1.80182 -0.00000 0.00000 -0.00138 -0.00137 1.80045 D59 -2.43909 -0.00000 0.00000 -0.00138 -0.00137 -2.44046 D60 -0.44093 -0.00005 0.00000 -0.00168 -0.00166 -0.44260 D61 -0.78250 -0.00003 0.00000 -0.00363 -0.00362 -0.78612 D62 -2.86146 -0.00008 0.00000 -0.00343 -0.00342 -2.86489 D63 1.37704 -0.00006 0.00000 -0.00321 -0.00320 1.37384 D64 0.65209 -0.00022 0.00000 0.00398 0.00398 0.65607 D65 0.98965 0.00011 0.00000 0.00649 0.00649 0.99614 D66 3.07075 0.00010 0.00000 0.00664 0.00664 3.07739 D67 -1.13658 0.00016 0.00000 0.00690 0.00690 -1.12968 D68 3.07189 0.00007 0.00000 0.01330 0.01330 3.08519 D69 -1.10364 0.00005 0.00000 0.01254 0.01254 -1.09111 D70 0.96418 0.00008 0.00000 0.01310 0.01310 0.97727 D71 0.98772 0.00009 0.00000 0.01370 0.01370 1.00142 D72 3.09538 0.00007 0.00000 0.01293 0.01293 3.10831 D73 -1.11999 0.00010 0.00000 0.01349 0.01349 -1.10650 D74 -1.05905 0.00002 0.00000 0.01372 0.01372 -1.04533 D75 1.04860 0.00000 0.00000 0.01296 0.01296 1.06156 D76 3.11642 0.00004 0.00000 0.01352 0.01352 3.12994 D77 1.02514 -0.00008 0.00000 0.00885 0.00885 1.03399 D78 3.13542 -0.00008 0.00000 0.00917 0.00917 -3.13860 D79 -1.03785 -0.00007 0.00000 0.00923 0.00923 -1.02861 D80 -3.13153 0.00001 0.00000 0.00925 0.00925 -3.12228 D81 -1.02125 0.00001 0.00000 0.00956 0.00956 -1.01169 D82 1.08867 0.00001 0.00000 0.00963 0.00963 1.09830 D83 -1.08209 -0.00003 0.00000 0.00841 0.00841 -1.07367 D84 1.02820 -0.00003 0.00000 0.00873 0.00873 1.03692 D85 3.13811 -0.00003 0.00000 0.00879 0.00879 -3.13628 D86 -0.98383 0.00009 0.00000 0.00537 0.00537 -0.97846 D87 1.08193 0.00007 0.00000 0.00535 0.00535 1.08728 D88 -3.09289 0.00004 0.00000 0.00536 0.00536 -3.08753 D89 3.13617 0.00003 0.00000 0.00494 0.00494 3.14110 D90 -1.08125 0.00001 0.00000 0.00491 0.00491 -1.07634 D91 1.02711 -0.00002 0.00000 0.00492 0.00492 1.03204 D92 1.09237 0.00005 0.00000 0.00502 0.00502 1.09739 D93 -3.12505 0.00003 0.00000 0.00500 0.00500 -3.12005 D94 -1.01669 0.00000 0.00000 0.00501 0.00501 -1.01168 Item Value Threshold Converged? Maximum Force 0.001202 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.060129 0.001800 NO RMS Displacement 0.013087 0.001200 NO Predicted change in Energy=-6.252573D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225876 -0.097631 -0.229051 2 6 0 0.629614 -0.141309 1.249407 3 6 0 2.145902 -0.206624 1.462544 4 1 0 2.403481 -0.220770 2.528446 5 1 0 2.571195 -1.108722 1.004825 6 1 0 2.645469 0.658961 1.009660 7 1 0 0.228667 0.746418 1.760284 8 1 0 0.155257 -1.008199 1.732765 9 6 0 -1.292122 -0.065208 -0.450786 10 1 0 -1.752974 -0.979827 -0.044109 11 1 0 -1.712985 0.774477 0.121062 12 6 0 -1.657544 0.073748 -1.929997 13 6 0 -3.050691 0.102774 -2.296934 14 1 0 -3.238411 0.027003 -3.365547 15 6 0 -4.026601 0.997753 -1.571667 16 1 0 -3.738742 2.044000 -1.753986 17 1 0 -5.047097 0.855961 -1.933700 18 1 0 -4.010724 0.829895 -0.491914 19 1 0 -1.109367 -0.656718 -2.539301 20 1 0 0.658827 0.783591 -0.719724 21 1 0 0.647329 -0.975463 -0.743749 22 1 0 -1.150115 1.152881 -2.322172 23 8 0 -0.168443 2.158409 -2.729368 24 6 0 -0.529746 3.495099 -2.773300 25 6 0 -1.060629 4.006173 -1.407208 26 1 0 -1.297119 5.079871 -1.415221 27 1 0 -1.971890 3.464179 -1.123811 28 1 0 -0.311256 3.826923 -0.626075 29 6 0 0.726014 4.327623 -3.143464 30 1 0 1.114841 4.002755 -4.116798 31 1 0 0.524220 5.407214 -3.196660 32 1 0 1.514066 4.161472 -2.397929 33 6 0 -1.618643 3.747929 -3.850984 34 1 0 -1.263143 3.393718 -4.826914 35 1 0 -2.531589 3.189343 -3.607397 36 1 0 -1.889733 4.809057 -3.949716 37 35 0 -4.044394 -2.022351 -1.895120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533215 0.000000 3 C 2.561225 1.532587 0.000000 4 H 3.515810 2.188347 1.096674 0.000000 5 H 2.836419 2.182989 1.097343 1.771442 0.000000 6 H 2.821571 2.182105 1.097227 1.771777 1.769249 7 H 2.160990 1.099915 2.161649 2.501069 3.082158 8 H 2.163988 1.100067 2.162917 2.511507 2.525224 9 C 1.534450 2.567005 3.937110 4.749474 4.258279 10 H 2.174470 2.837784 4.250774 4.946749 4.451439 11 H 2.154608 2.756737 4.201564 4.871479 4.762528 12 C 2.543592 3.922493 5.104326 6.037913 5.281444 13 C 3.879716 5.116713 6.421369 7.289511 6.631360 14 H 4.674872 6.023931 7.235736 8.162812 7.358094 15 C 4.591955 5.562037 6.982604 7.722803 7.389618 16 H 4.757122 5.733976 7.073925 7.822744 7.574035 17 H 5.623115 6.584206 8.025136 8.751070 8.398409 18 H 4.344903 5.050562 6.542043 7.167182 7.022828 19 H 2.726300 4.200477 5.178236 6.181603 5.129490 20 H 1.097615 2.175723 2.820322 3.821410 3.195633 21 H 1.101420 2.160740 2.775710 3.789577 2.603177 22 H 2.799695 4.195062 5.199621 6.167939 5.480138 23 O 3.390692 4.664359 5.340571 6.318219 5.667800 24 C 4.466752 5.545246 6.229303 7.107744 6.714554 25 C 4.459188 5.207316 6.022041 6.734723 6.720878 26 H 5.525671 6.170354 6.934187 7.572566 7.688898 27 H 4.279867 5.039795 6.092638 6.786878 6.788382 28 H 3.980988 4.488824 5.164248 5.805568 5.943816 29 C 5.322294 6.267213 6.617461 7.461390 7.082855 30 H 5.719965 6.797417 7.064773 7.978598 7.381002 31 H 6.260913 7.110888 7.473501 8.245161 8.018729 32 H 4.950093 5.709575 5.863679 6.653141 6.361698 33 C 5.595443 6.796678 7.618653 8.522042 8.044917 34 H 5.962134 7.280153 8.008829 8.978307 8.305619 35 H 5.460864 6.683936 7.688681 8.580930 8.110756 36 H 6.511124 7.608161 8.410468 9.257291 8.914452 37 Br 4.971473 5.939084 7.272588 8.024259 7.280825 6 7 8 9 10 6 H 0.000000 7 H 2.532196 0.000000 8 H 3.082768 1.756368 0.000000 9 C 4.261683 2.803634 2.784247 0.000000 10 H 4.810649 3.187891 2.607571 1.101952 0.000000 11 H 4.449614 2.541229 3.043986 1.099639 1.762516 12 C 5.244042 4.198625 4.227610 1.530003 2.162337 13 C 6.609776 5.256375 5.267906 2.555200 2.816259 14 H 7.359474 6.229954 6.211394 3.506049 3.775206 15 C 7.162021 5.410395 5.694827 3.140643 3.378407 16 H 7.093252 5.456569 6.052816 3.483252 4.001311 17 H 8.238795 6.441367 6.631934 4.140945 4.218048 18 H 6.825602 4.801229 5.067858 2.862463 2.927979 19 H 5.331503 4.716519 4.469157 2.178344 2.597039 20 H 2.636864 2.517312 3.078766 2.144525 3.063148 21 H 3.120632 3.067627 2.525140 2.162374 2.500194 22 H 5.074596 4.328129 4.776691 2.237408 3.178279 23 O 4.913937 4.723175 5.481133 3.376250 4.423786 24 C 5.695301 5.355728 6.407304 4.318690 5.382354 25 C 5.547995 4.724542 6.040012 4.188613 5.215130 26 H 6.400663 5.584861 7.005984 5.234692 6.229582 27 H 5.808696 4.532845 5.717250 3.656723 4.578523 28 H 4.631828 3.933922 5.400016 4.017650 5.051939 29 C 5.864455 6.092547 7.250818 5.533566 6.627247 30 H 6.309069 6.777103 7.761949 5.981759 7.045373 31 H 6.688702 6.810409 8.098944 6.386418 7.477866 32 H 5.015907 5.532231 6.755331 5.434233 6.530465 33 C 7.165908 6.626308 7.546240 5.119373 6.071410 34 H 7.538020 7.254301 8.026091 5.578128 6.499466 35 H 7.383900 6.511443 7.304508 4.700274 5.539426 36 H 7.898529 7.320980 8.385287 6.029769 6.984529 37 Br 7.770550 6.267943 5.641553 3.673079 3.124693 11 12 13 14 15 11 H 0.000000 12 C 2.168165 0.000000 13 C 2.843826 1.440952 0.000000 14 H 3.878413 2.135914 1.087618 0.000000 15 C 2.875413 2.567999 1.509769 2.186688 0.000000 16 H 3.038287 2.871282 2.129922 2.629779 1.100335 17 H 3.917268 3.478641 2.164456 2.451265 1.092055 18 H 2.378742 2.859597 2.169900 3.082023 1.092837 19 H 3.080618 1.097875 2.098644 2.383901 3.490537 20 H 2.516445 2.708175 4.087985 4.770877 4.767065 21 H 3.062886 2.796510 4.153352 4.793510 5.140492 22 H 2.535627 1.255315 2.171531 2.591758 2.976826 23 O 3.525029 2.683698 3.566510 3.791085 4.191991 24 C 4.144776 3.699829 4.253229 4.440193 4.461912 25 C 3.633874 4.011682 4.470848 4.940812 4.227841 26 H 4.590155 5.045412 5.350134 5.753596 4.913069 27 H 2.975103 3.499110 3.720090 4.294605 3.241245 28 H 3.441001 4.195120 4.915848 5.523798 4.764677 29 C 5.406541 5.024868 5.729699 5.853316 6.012149 30 H 6.031404 5.282548 5.989442 5.943213 6.476277 31 H 6.121651 5.900034 6.459611 6.567540 6.541707 32 H 5.313277 5.194955 6.109029 6.373081 6.433570 33 C 4.962607 4.146241 4.213429 4.087125 4.307786 34 H 5.616516 4.423787 4.519562 4.167979 4.896324 35 H 4.516979 3.644799 3.393182 3.249381 3.343999 36 H 5.734135 5.153284 5.121388 5.002822 4.974673 37 Br 4.162056 3.176775 2.380138 2.647946 3.037428 16 17 18 19 20 16 H 0.000000 17 H 1.776380 0.000000 18 H 1.772245 1.775809 0.000000 19 H 3.850222 4.261534 3.849634 0.000000 20 H 4.690090 5.834084 4.675333 2.917509 0.000000 21 H 5.419904 6.098901 5.002019 2.532111 1.759255 22 H 2.796054 3.927536 3.411341 1.823035 2.444685 23 O 3.702904 5.111823 4.640504 2.974291 2.571608 24 C 3.666381 5.298721 4.942190 4.198608 3.603076 25 C 3.338064 5.108127 4.430527 4.798601 3.716746 26 H 3.910601 5.672088 5.126251 5.848698 4.771526 27 H 2.352827 4.112860 3.390515 4.441773 3.777500 28 H 4.024756 5.741489 4.763008 4.939682 3.195575 29 C 5.203809 6.844324 6.457670 5.345773 4.294088 30 H 5.742549 7.255185 7.034077 5.398730 4.702242 31 H 5.618306 7.304009 6.988077 6.314428 5.247020 32 H 5.700030 7.361438 6.727229 5.487927 3.867543 33 C 3.434471 4.877884 5.051765 4.623937 4.876367 34 H 4.170518 5.397148 5.737126 4.654337 5.232184 35 H 2.490815 3.817553 4.178644 4.237420 4.930015 36 H 3.985675 5.446121 5.682317 5.698503 5.756073 37 Br 4.080264 3.048210 3.178903 3.300652 5.601352 21 22 23 24 25 21 H 0.000000 22 H 3.201886 0.000000 23 O 3.798594 1.463071 0.000000 24 C 5.048812 2.464622 1.385356 0.000000 25 C 5.307918 2.997740 2.440970 1.552172 0.000000 26 H 6.395219 4.033041 3.396444 2.223678 1.099463 27 H 5.168673 2.730106 2.745044 2.191243 1.097483 28 H 4.898535 3.275810 2.688526 2.183671 1.097206 29 C 5.821300 3.778011 2.382648 1.551466 2.511972 30 H 6.031474 4.058632 2.640718 2.183430 3.474846 31 H 6.838895 4.654834 3.354531 2.224019 2.770704 32 H 5.465861 4.019356 2.636844 2.182229 2.763096 33 C 6.090975 3.048124 2.426454 1.552747 2.519942 34 H 6.277889 3.362716 2.669094 2.182999 3.480015 35 H 5.970897 2.776229 2.723641 2.190110 2.769796 36 H 7.083472 4.069835 3.387923 2.227107 2.792200 37 Br 4.943066 4.317560 5.761747 6.600471 6.744184 26 27 28 29 30 26 H 0.000000 27 H 1.775021 0.000000 28 H 1.778920 1.771167 0.000000 29 C 2.765098 3.478968 2.768370 0.000000 30 H 3.778392 4.333121 3.774892 1.097316 0.000000 31 H 2.568648 3.781885 3.131014 1.099576 1.779885 32 H 3.116398 3.776438 2.565773 1.097476 1.771745 33 C 2.794708 2.764556 3.480739 2.516753 2.758175 34 H 3.805775 3.770976 4.329066 2.768200 2.555387 35 H 3.147007 2.560663 3.771561 3.481794 3.770621 36 H 2.616907 3.130684 3.808250 2.779200 3.115365 37 Br 7.630163 5.915421 7.054134 8.039734 8.237443 31 32 33 34 35 31 H 0.000000 32 H 1.780348 0.000000 33 C 2.788051 3.477967 0.000000 34 H 3.147469 3.768595 1.097400 0.000000 35 H 3.798109 4.333033 1.097645 1.771425 0.000000 36 H 2.598472 3.796479 1.099650 1.779122 1.775566 37 Br 8.818429 8.330004 6.557881 6.757557 5.690538 36 37 36 H 0.000000 37 Br 7.451984 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539928 2.331371 -0.313201 2 6 0 -0.688387 3.598937 0.536497 3 6 0 -1.578404 4.664066 -0.113268 4 1 0 -1.677911 5.550746 0.524378 5 1 0 -1.165779 4.990576 -1.076228 6 1 0 -2.586316 4.273906 -0.302470 7 1 0 -1.102564 3.329308 1.519131 8 1 0 0.306187 4.025323 0.734396 9 6 0 0.376320 1.273565 0.316141 10 1 0 1.395856 1.676048 0.429507 11 1 0 0.014902 1.054695 1.331365 12 6 0 0.426645 -0.013159 -0.510127 13 6 0 1.260274 -1.095458 -0.051833 14 1 0 1.385737 -1.904093 -0.768269 15 6 0 1.211338 -1.559453 1.384035 16 1 0 0.208719 -1.966980 1.582562 17 1 0 1.944271 -2.345603 1.577325 18 1 0 1.383582 -0.738941 2.085024 19 1 0 0.621513 0.207725 -1.567750 20 1 0 -1.520024 1.869455 -0.488708 21 1 0 -0.146487 2.606162 -1.304574 22 1 0 -0.749301 -0.449418 -0.561527 23 8 0 -2.166188 -0.585448 -0.899914 24 6 0 -2.980820 -1.405278 -0.136066 25 6 0 -2.979738 -1.003498 1.363204 26 1 0 -3.666483 -1.611792 1.969156 27 1 0 -1.973290 -1.111023 1.787432 28 1 0 -3.272980 0.048715 1.466734 29 6 0 -4.433344 -1.280160 -0.666695 30 1 0 -4.471277 -1.577176 -1.722368 31 1 0 -5.148596 -1.901520 -0.108668 32 1 0 -4.762733 -0.235229 -0.602855 33 6 0 -2.546035 -2.891683 -0.248244 34 1 0 -2.540377 -3.197386 -1.302189 35 1 0 -1.527538 -3.020265 0.140285 36 1 0 -3.205652 -3.576944 0.303619 37 35 0 3.554815 -0.486520 -0.223105 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5007392 0.2633931 0.1870287 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.3614235313 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000569 0.000322 -0.000000 Ang= 0.07 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= 21067500. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1864 939. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1750 423. Error on total polarization charges = 0.01009 SCF Done: E(RB3LYP) = -3080.64348002 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0068 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 0.000040757 -0.000013606 -0.000005385 2 6 -0.000016377 0.000039426 -0.000007756 3 6 0.000006584 0.000023620 -0.000007356 4 1 0.000005732 -0.000044731 -0.000010817 5 1 0.000007675 0.000005476 -0.000040559 6 1 -0.000000070 0.000004521 0.000013130 7 1 -0.000023314 -0.000012173 -0.000022123 8 1 0.000042689 -0.000022786 0.000010505 9 6 0.000104841 0.000066911 -0.000020341 10 1 -0.000011569 -0.000012607 -0.000059474 11 1 -0.000011239 -0.000039879 0.000038793 12 6 -0.000219743 0.000248993 0.000102295 13 6 -0.000798280 0.000622682 0.000683114 14 1 -0.000025808 0.000087449 0.000007510 15 6 0.001007176 -0.000643093 -0.000526188 16 1 -0.000020158 0.000068354 -0.000026164 17 1 0.000001544 -0.000073392 0.000045495 18 1 -0.000118149 0.000112765 0.000016877 19 1 -0.000035041 -0.000013808 -0.000015927 20 1 0.000052937 -0.000078258 -0.000079596 21 1 -0.000057485 -0.000071837 0.000057619 22 1 0.000074813 0.000043514 -0.000332039 23 8 0.000121878 0.000036568 0.000265188 24 6 -0.000163934 -0.000019672 -0.000006342 25 6 0.000036844 -0.000144212 0.000063473 26 1 -0.000035696 -0.000004934 -0.000004340 27 1 0.000020626 -0.000023848 0.000013036 28 1 -0.000042512 0.000034888 -0.000053605 29 6 0.000004035 -0.000006432 0.000028348 30 1 0.000046913 -0.000044903 0.000035043 31 1 -0.000020665 -0.000004922 -0.000062535 32 1 -0.000019933 0.000055487 0.000045188 33 6 0.000055539 0.000039269 -0.000038675 34 1 -0.000014559 -0.000069118 -0.000013270 35 1 -0.000010452 0.000049860 0.000030068 36 1 -0.000003137 0.000002477 0.000020715 37 35 0.000017540 -0.000198049 -0.000143903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007176 RMS 0.000184716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001085281 RMS 0.000108212 Search for a saddle point. Step number 73 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 17 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 58 59 60 61 62 63 64 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 --- -0.03001 -0.00013 0.00206 0.00225 0.00267 Eigenvalues --- 0.00412 0.00429 0.00495 0.00712 0.00744 Eigenvalues --- 0.01293 0.01518 0.02021 0.02806 0.02847 Eigenvalues --- 0.03327 0.03386 0.03661 0.03846 0.03995 Eigenvalues --- 0.04025 0.04146 0.04182 0.04501 0.04547 Eigenvalues --- 0.04587 0.04613 0.04686 0.04720 0.04725 Eigenvalues --- 0.04841 0.04875 0.04912 0.05359 0.05996 Eigenvalues --- 0.06347 0.06667 0.06836 0.07005 0.07219 Eigenvalues --- 0.07523 0.07600 0.07800 0.08803 0.09816 Eigenvalues --- 0.10095 0.11402 0.11529 0.11772 0.11983 Eigenvalues --- 0.12318 0.12381 0.12493 0.12540 0.12911 Eigenvalues --- 0.13341 0.13604 0.13654 0.14255 0.14469 Eigenvalues --- 0.14601 0.15313 0.16129 0.16382 0.17488 Eigenvalues --- 0.17756 0.18044 0.18755 0.20260 0.22103 Eigenvalues --- 0.22914 0.24329 0.24556 0.25764 0.27894 Eigenvalues --- 0.28466 0.29563 0.31402 0.31950 0.32305 Eigenvalues --- 0.32471 0.32608 0.32702 0.32751 0.32931 Eigenvalues --- 0.33032 0.33099 0.33178 0.33277 0.33332 Eigenvalues --- 0.33447 0.33490 0.33583 0.33647 0.33857 Eigenvalues --- 0.33885 0.33978 0.34068 0.34241 0.34314 Eigenvalues --- 0.34482 0.38504 0.44373 0.65878 1.51859 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A36 R14 1 0.71390 -0.40044 -0.39594 0.11371 0.10310 A71 D40 D62 D42 D61 1 0.09623 -0.09464 0.09354 -0.08952 0.08887 RFO step: Lambda0=5.437848418D-10 Lambda=-1.56817706D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12831744 RMS(Int)= 0.00728319 Iteration 2 RMS(Cart)= 0.00965157 RMS(Int)= 0.00081390 Iteration 3 RMS(Cart)= 0.00005945 RMS(Int)= 0.00081271 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00081271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89736 -0.00001 0.00000 -0.00008 -0.00008 2.89728 R2 2.89969 0.00003 0.00000 0.00025 0.00025 2.89994 R3 2.07419 -0.00001 0.00000 -0.00019 -0.00019 2.07400 R4 2.08138 0.00000 0.00000 0.00014 0.00014 2.08153 R5 2.89617 0.00000 0.00000 -0.00004 -0.00004 2.89613 R6 2.07854 -0.00000 0.00000 -0.00033 -0.00033 2.07821 R7 2.07883 0.00000 0.00000 0.00008 0.00008 2.07890 R8 2.07241 -0.00000 0.00000 -0.00007 -0.00007 2.07234 R9 2.07368 0.00000 0.00000 -0.00006 -0.00006 2.07362 R10 2.07346 0.00000 0.00000 0.00006 0.00006 2.07351 R11 2.08239 -0.00001 0.00000 -0.00015 -0.00015 2.08223 R12 2.07802 -0.00000 0.00000 -0.00061 -0.00061 2.07741 R13 2.89129 -0.00001 0.00000 0.00020 0.00020 2.89148 R14 2.72300 -0.00008 0.00000 -0.00217 -0.00217 2.72083 R15 2.07468 -0.00000 0.00000 -0.00018 -0.00018 2.07450 R16 2.37220 -0.00004 0.00000 0.00716 0.00716 2.37936 R17 2.05530 -0.00001 0.00000 0.00059 0.00059 2.05589 R18 2.85305 -0.00109 0.00000 0.00655 0.00484 2.85789 R19 4.49781 0.00010 0.00000 0.00993 0.01174 4.50955 R20 2.07933 0.00006 0.00000 0.00089 0.00089 2.08022 R21 2.06369 -0.00001 0.00000 -0.00111 -0.00111 2.06258 R22 2.06516 -0.00004 0.00000 0.00108 0.00317 2.06834 R23 6.00726 0.00003 0.00000 0.24500 0.24379 6.25105 R24 2.76480 -0.00018 0.00000 -0.00761 -0.00761 2.75719 R25 2.61794 -0.00015 0.00000 0.00025 0.00025 2.61819 R26 2.93318 -0.00005 0.00000 -0.00258 -0.00258 2.93060 R27 2.93185 -0.00000 0.00000 -0.00062 -0.00062 2.93123 R28 2.93427 -0.00000 0.00000 0.00070 0.00070 2.93497 R29 2.07768 0.00000 0.00000 -0.00028 -0.00028 2.07741 R30 2.07394 -0.00000 0.00000 -0.00195 -0.00195 2.07199 R31 2.07342 -0.00008 0.00000 -0.00311 -0.00311 2.07030 R32 2.07363 0.00001 0.00000 0.00072 0.00072 2.07434 R33 2.07790 -0.00000 0.00000 -0.00015 -0.00015 2.07775 R34 2.07393 0.00000 0.00000 0.00002 0.00002 2.07395 R35 2.07378 0.00004 0.00000 -0.00041 -0.00041 2.07338 R36 2.07425 -0.00001 0.00000 0.00075 0.00075 2.07499 R37 2.07804 -0.00001 0.00000 -0.00002 -0.00002 2.07802 A1 1.98280 0.00003 0.00000 0.00230 0.00230 1.98510 A2 1.92845 -0.00001 0.00000 -0.00060 -0.00061 1.92784 A3 1.90408 -0.00000 0.00000 -0.00031 -0.00031 1.90377 A4 1.88457 -0.00000 0.00000 0.00190 0.00190 1.88647 A5 1.90483 -0.00002 0.00000 -0.00233 -0.00233 1.90250 A6 1.85463 0.00000 0.00000 -0.00120 -0.00120 1.85343 A7 1.97778 -0.00002 0.00000 -0.00037 -0.00037 1.97742 A8 1.90593 0.00001 0.00000 0.00035 0.00036 1.90629 A9 1.90985 0.00002 0.00000 -0.00058 -0.00058 1.90928 A10 1.90758 0.00000 0.00000 0.00022 0.00022 1.90780 A11 1.90915 0.00000 0.00000 0.00044 0.00044 1.90959 A12 1.84912 -0.00000 0.00000 -0.00005 -0.00005 1.84906 A13 1.94775 0.00001 0.00000 0.00028 0.00028 1.94803 A14 1.93957 -0.00000 0.00000 -0.00128 -0.00128 1.93829 A15 1.93846 -0.00000 0.00000 0.00098 0.00098 1.93943 A16 1.87945 -0.00000 0.00000 0.00036 0.00036 1.87982 A17 1.88011 0.00000 0.00000 -0.00039 -0.00039 1.87973 A18 1.87538 -0.00000 0.00000 0.00005 0.00005 1.87543 A19 1.92076 -0.00001 0.00000 -0.00415 -0.00416 1.91660 A20 1.89612 0.00005 0.00000 0.00412 0.00415 1.90026 A21 1.95833 -0.00005 0.00000 -0.00960 -0.00961 1.94872 A22 1.85647 -0.00001 0.00000 0.00215 0.00214 1.85861 A23 1.90953 0.00003 0.00000 0.00278 0.00273 1.91226 A24 1.91985 -0.00001 0.00000 0.00535 0.00536 1.92520 A25 2.07024 0.00012 0.00000 0.01014 0.01014 2.08038 A26 1.93572 -0.00005 0.00000 -0.00548 -0.00543 1.93029 A27 1.85831 -0.00007 0.00000 -0.00816 -0.00815 1.85016 A28 1.93352 -0.00006 0.00000 0.00033 0.00027 1.93379 A29 1.86914 0.00003 0.00000 -0.00166 -0.00164 1.86751 A30 1.76884 0.00001 0.00000 0.00356 0.00353 1.77237 A31 1.99947 0.00006 0.00000 0.00010 -0.00031 1.99916 A32 2.11130 -0.00004 0.00000 0.00198 0.00044 2.11173 A33 1.92056 -0.00010 0.00000 -0.00272 -0.00056 1.91999 A34 1.98419 -0.00005 0.00000 -0.00560 -0.00355 1.98064 A35 1.60241 -0.00006 0.00000 0.00404 0.00370 1.60611 A36 1.75007 0.00020 0.00000 0.00373 0.00205 1.75211 A37 1.89120 -0.00001 0.00000 -0.00602 -0.00352 1.88768 A38 1.94746 -0.00005 0.00000 0.00301 0.00112 1.94858 A39 1.95432 0.00015 0.00000 -0.00149 -0.00269 1.95163 A40 1.88914 0.00003 0.00000 -0.00357 -0.00372 1.88542 A41 1.88174 -0.00003 0.00000 0.00057 0.00012 1.88186 A42 1.89777 -0.00007 0.00000 0.00722 0.00846 1.90623 A43 1.26771 -0.00009 0.00000 -0.10137 -0.10248 1.16524 A44 2.09090 -0.00046 0.00000 -0.00827 -0.00827 2.08262 A45 1.95950 -0.00001 0.00000 0.00746 0.00744 1.96694 A46 1.89044 0.00001 0.00000 -0.00102 -0.00104 1.88940 A47 1.94122 -0.00005 0.00000 -0.00427 -0.00426 1.93696 A48 1.88614 0.00004 0.00000 0.00328 0.00327 1.88941 A49 1.89376 0.00002 0.00000 -0.00796 -0.00795 1.88581 A50 1.89088 -0.00001 0.00000 0.00270 0.00271 1.89359 A51 1.97002 -0.00000 0.00000 -0.00359 -0.00360 1.96642 A52 1.92693 -0.00001 0.00000 -0.00123 -0.00123 1.92570 A53 1.91685 0.00001 0.00000 0.00583 0.00583 1.92268 A54 1.88133 0.00001 0.00000 0.00041 0.00040 1.88173 A55 1.88771 0.00000 0.00000 -0.00009 -0.00009 1.88762 A56 1.87819 0.00000 0.00000 -0.00133 -0.00133 1.87686 A57 1.91726 0.00000 0.00000 0.00397 0.00397 1.92123 A58 1.97127 -0.00000 0.00000 0.00077 0.00077 1.97204 A59 1.91546 0.00000 0.00000 -0.00409 -0.00409 1.91137 A60 1.88893 0.00000 0.00000 -0.00145 -0.00146 1.88747 A61 1.87895 -0.00000 0.00000 -0.00107 -0.00106 1.87789 A62 1.88945 0.00000 0.00000 0.00179 0.00179 1.89123 A63 1.91505 0.00000 0.00000 -0.00054 -0.00054 1.91452 A64 1.92451 -0.00001 0.00000 0.00034 0.00033 1.92485 A65 1.97395 -0.00000 0.00000 0.00158 0.00157 1.97552 A66 1.87815 -0.00000 0.00000 -0.00201 -0.00202 1.87613 A67 1.88755 0.00003 0.00000 -0.00051 -0.00051 1.88703 A68 1.88173 -0.00001 0.00000 0.00098 0.00098 1.88271 A69 0.75099 -0.00018 0.00000 -0.03516 -0.03601 0.71498 A70 2.90133 -0.00031 0.00000 -0.01885 -0.01884 2.88249 A71 2.92787 0.00046 0.00000 0.03049 0.03048 2.95835 D1 3.11806 0.00002 0.00000 -0.09664 -0.09664 3.02142 D2 -1.03435 0.00001 0.00000 -0.09635 -0.09635 -1.13070 D3 0.98240 0.00003 0.00000 -0.09653 -0.09653 0.88587 D4 -1.04406 0.00004 0.00000 -0.09299 -0.09299 -1.13705 D5 1.08672 0.00003 0.00000 -0.09270 -0.09270 0.99402 D6 3.10347 0.00004 0.00000 -0.09289 -0.09289 3.01058 D7 0.98875 0.00003 0.00000 -0.09498 -0.09498 0.89377 D8 3.11952 0.00002 0.00000 -0.09469 -0.09469 3.02484 D9 -1.14691 0.00004 0.00000 -0.09487 -0.09487 -1.24178 D10 -1.07871 -0.00005 0.00000 -0.01443 -0.01441 -1.09312 D11 0.94736 -0.00004 0.00000 -0.01179 -0.01179 0.93557 D12 3.07385 -0.00005 0.00000 -0.00845 -0.00846 3.06539 D13 3.05912 -0.00006 0.00000 -0.01658 -0.01657 3.04255 D14 -1.19800 -0.00005 0.00000 -0.01395 -0.01395 -1.21195 D15 0.92849 -0.00006 0.00000 -0.01060 -0.01062 0.91787 D16 1.05019 -0.00005 0.00000 -0.01497 -0.01495 1.03524 D17 3.07626 -0.00004 0.00000 -0.01234 -0.01234 3.06392 D18 -1.08044 -0.00005 0.00000 -0.00899 -0.00900 -1.08945 D19 3.12593 0.00002 0.00000 0.01472 0.01472 3.14065 D20 -1.05910 0.00002 0.00000 0.01450 0.01450 -1.04460 D21 1.02768 0.00001 0.00000 0.01436 0.01436 1.04204 D22 0.99607 0.00002 0.00000 0.01435 0.01435 1.01042 D23 3.09423 0.00002 0.00000 0.01413 0.01413 3.10836 D24 -1.10218 0.00002 0.00000 0.01399 0.01399 -1.08818 D25 -1.02121 0.00002 0.00000 0.01405 0.01405 -1.00716 D26 1.07695 0.00002 0.00000 0.01383 0.01383 1.09078 D27 -3.11945 0.00001 0.00000 0.01369 0.01369 -3.10577 D28 3.12918 -0.00008 0.00000 -0.06230 -0.06230 3.06688 D29 0.86243 -0.00006 0.00000 -0.06681 -0.06678 0.79566 D30 -1.04743 -0.00001 0.00000 -0.06433 -0.06435 -1.11178 D31 0.99217 -0.00005 0.00000 -0.05247 -0.05247 0.93970 D32 -1.27458 -0.00004 0.00000 -0.05699 -0.05695 -1.33152 D33 3.09875 0.00001 0.00000 -0.05451 -0.05452 3.04422 D34 -1.04112 -0.00005 0.00000 -0.05977 -0.05978 -1.10091 D35 2.97531 -0.00003 0.00000 -0.06428 -0.06426 2.91105 D36 1.06545 0.00002 0.00000 -0.06180 -0.06184 1.00362 D37 -2.96305 -0.00003 0.00000 -0.00141 -0.00130 -2.96435 D38 0.83955 0.00004 0.00000 0.00614 0.00529 0.84484 D39 -1.18712 -0.00013 0.00000 0.00198 0.00268 -1.18445 D40 -0.69529 -0.00004 0.00000 0.00044 0.00061 -0.69469 D41 3.10730 0.00003 0.00000 0.00800 0.00719 3.11450 D42 1.08063 -0.00014 0.00000 0.00384 0.00458 1.08521 D43 1.21910 -0.00004 0.00000 0.00389 0.00400 1.22311 D44 -1.26149 0.00003 0.00000 0.01145 0.01059 -1.25089 D45 2.99503 -0.00014 0.00000 0.00729 0.00798 3.00300 D46 -1.62515 -0.00021 0.00000 0.03020 0.03010 -1.59505 D47 0.67217 -0.00027 0.00000 0.02723 0.02716 0.69933 D48 2.69235 -0.00017 0.00000 0.03518 0.03535 2.72770 D49 1.12125 0.00002 0.00000 0.16874 0.16921 1.29047 D50 -3.08375 0.00001 0.00000 0.16232 0.16307 -2.92068 D51 -0.95193 -0.00002 0.00000 0.17280 0.17292 -0.77901 D52 -1.36463 0.00004 0.00000 0.17429 0.17463 -1.19000 D53 0.71356 0.00004 0.00000 0.16787 0.16849 0.88204 D54 2.84538 0.00001 0.00000 0.17835 0.17834 3.02372 D55 -3.05025 0.00003 0.00000 0.16936 0.17039 -2.87986 D56 -0.97206 0.00002 0.00000 0.16294 0.16424 -0.80782 D57 1.15976 -0.00000 0.00000 0.17342 0.17410 1.33385 D58 1.80045 -0.00003 0.00000 -0.03168 -0.02880 1.77165 D59 -2.44046 -0.00001 0.00000 -0.03045 -0.02768 -2.46814 D60 -0.44260 -0.00005 0.00000 -0.03488 -0.03027 -0.47287 D61 -0.78612 -0.00001 0.00000 -0.06813 -0.06292 -0.84904 D62 -2.86489 -0.00005 0.00000 -0.06021 -0.05709 -2.92197 D63 1.37384 -0.00003 0.00000 -0.06016 -0.05728 1.31656 D64 0.65607 -0.00020 0.00000 0.08190 0.08304 0.73911 D65 0.99614 -0.00011 0.00000 -0.10501 -0.10502 0.89111 D66 3.07739 -0.00007 0.00000 -0.09707 -0.09708 2.98031 D67 -1.12968 -0.00010 0.00000 -0.09693 -0.09692 -1.22660 D68 3.08519 0.00005 0.00000 0.03891 0.03892 3.12411 D69 -1.09111 0.00005 0.00000 0.03610 0.03612 -1.05498 D70 0.97727 0.00005 0.00000 0.03732 0.03734 1.01462 D71 1.00142 0.00002 0.00000 0.03351 0.03350 1.03492 D72 3.10831 0.00002 0.00000 0.03071 0.03070 3.13901 D73 -1.10650 0.00001 0.00000 0.03193 0.03192 -1.07458 D74 -1.04533 -0.00000 0.00000 0.03282 0.03281 -1.01252 D75 1.06156 -0.00001 0.00000 0.03001 0.03001 1.09157 D76 3.12994 -0.00001 0.00000 0.03123 0.03123 -3.12202 D77 1.03399 -0.00007 0.00000 0.05385 0.05385 1.08784 D78 -3.13860 -0.00007 0.00000 0.05533 0.05533 -3.08326 D79 -1.02861 -0.00007 0.00000 0.05523 0.05524 -0.97338 D80 -3.12228 -0.00005 0.00000 0.06420 0.06419 -3.05810 D81 -1.01169 -0.00005 0.00000 0.06567 0.06567 -0.94602 D82 1.09830 -0.00005 0.00000 0.06557 0.06557 1.16387 D83 -1.07367 -0.00002 0.00000 0.05801 0.05801 -1.01566 D84 1.03692 -0.00002 0.00000 0.05949 0.05949 1.09642 D85 -3.13628 -0.00001 0.00000 0.05939 0.05939 -3.07688 D86 -0.97846 0.00004 0.00000 0.04198 0.04199 -0.93647 D87 1.08728 0.00003 0.00000 0.03938 0.03940 1.12668 D88 -3.08753 0.00000 0.00000 0.04196 0.04197 -3.04556 D89 3.14110 0.00007 0.00000 0.04093 0.04091 -3.10117 D90 -1.07634 0.00006 0.00000 0.03833 0.03832 -1.03802 D91 1.03204 0.00003 0.00000 0.04091 0.04089 1.07293 D92 1.09739 0.00002 0.00000 0.03989 0.03989 1.13727 D93 -3.12005 0.00001 0.00000 0.03729 0.03729 -3.08276 D94 -1.01168 -0.00002 0.00000 0.03987 0.03987 -0.97181 Item Value Threshold Converged? Maximum Force 0.001085 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.490492 0.001800 NO RMS Displacement 0.129172 0.001200 NO Predicted change in Energy=-8.648265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250231 -0.098846 -0.231811 2 6 0 0.692746 -0.076065 1.235937 3 6 0 2.189402 -0.348337 1.422094 4 1 0 2.475708 -0.324668 2.480430 5 1 0 2.463350 -1.333598 1.024221 6 1 0 2.795790 0.399404 0.895645 7 1 0 0.443706 0.901412 1.674062 8 1 0 0.112653 -0.818435 1.803931 9 6 0 -1.269098 0.005662 -0.420655 10 1 0 -1.763498 -0.864380 0.040554 11 1 0 -1.634046 0.892836 0.116221 12 6 0 -1.649874 0.086532 -1.900417 13 6 0 -3.041942 0.095639 -2.267965 14 1 0 -3.228785 -0.020172 -3.333453 15 6 0 -4.022716 1.019446 -1.581085 16 1 0 -3.845291 2.042073 -1.947862 17 1 0 -5.055806 0.752653 -1.810974 18 1 0 -3.884952 1.024370 -0.495285 19 1 0 -1.097867 -0.662670 -2.482745 20 1 0 0.719926 0.723247 -0.786866 21 1 0 0.606839 -1.029452 -0.700958 22 1 0 -1.148742 1.158849 -2.329765 23 8 0 -0.180401 2.169560 -2.741577 24 6 0 -0.562566 3.500827 -2.777037 25 6 0 -1.228005 3.967747 -1.456362 26 1 0 -1.515143 5.028667 -1.478638 27 1 0 -2.131616 3.379787 -1.256380 28 1 0 -0.543148 3.817099 -0.614623 29 6 0 0.704278 4.363845 -3.014402 30 1 0 1.152418 4.116269 -3.985387 31 1 0 0.497556 5.443609 -2.998051 32 1 0 1.449043 4.142688 -2.239227 33 6 0 -1.561150 3.761972 -3.937560 34 1 0 -1.132976 3.402619 -4.881672 35 1 0 -2.495142 3.210214 -3.767529 36 1 0 -1.814641 4.825000 -4.059716 37 35 0 -4.029442 -2.020995 -1.778701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533174 0.000000 3 C 2.560865 1.532568 0.000000 4 H 3.515679 2.188497 1.096635 0.000000 5 H 2.828450 2.182030 1.097310 1.771620 0.000000 6 H 2.828300 2.182812 1.097257 1.771519 1.769277 7 H 2.161088 1.099743 2.161669 2.506498 3.081643 8 H 2.163557 1.100108 2.163256 2.507087 2.529648 9 C 1.534583 2.569009 3.934750 4.748577 4.220481 10 H 2.171481 2.843152 4.219048 4.920889 4.365090 11 H 2.157559 2.757987 4.226650 4.895087 4.750803 12 C 2.535549 3.918038 5.095903 6.031694 5.242985 13 C 3.875842 5.123934 6.417211 7.291665 6.571868 14 H 4.661537 6.021699 7.216624 8.150779 7.287992 15 C 4.618354 5.601013 7.034225 7.780236 7.375195 16 H 4.929672 5.934380 7.313561 8.072563 7.747735 17 H 5.601146 6.558681 8.009866 8.735015 8.302319 18 H 4.293107 5.016313 6.516014 7.150719 6.940450 19 H 2.683648 4.168812 5.113972 6.125177 5.042938 20 H 1.097513 2.175171 2.861320 3.854364 3.248103 21 H 1.101497 2.160530 2.734186 3.756411 2.552525 22 H 2.817860 4.198848 5.243211 6.202857 5.523471 23 O 3.410284 4.650359 5.412202 6.367531 5.782973 24 C 4.482907 5.520319 6.326301 7.176802 6.854006 25 C 4.496875 5.224000 6.212307 6.902221 6.919802 26 H 5.564397 6.188859 7.144933 7.762687 7.910191 27 H 4.338643 5.111905 6.304310 6.993867 6.966409 28 H 4.013804 4.484276 5.381998 5.987243 6.185024 29 C 5.278691 6.146407 6.640237 7.437291 7.201782 30 H 5.715809 6.711870 7.088646 7.954861 7.517697 31 H 6.199360 6.959278 7.479750 8.197552 8.122411 32 H 4.843292 5.517846 5.841464 6.579246 6.455124 33 C 5.649743 6.824636 7.725747 8.613214 8.171947 34 H 5.982869 7.270464 8.052660 9.006432 8.381222 35 H 5.566710 6.782104 7.844771 8.731652 8.257951 36 H 6.569689 7.638807 8.534988 9.364812 9.059579 37 Br 4.939952 5.930417 7.191445 7.958310 7.105297 6 7 8 9 10 6 H 0.000000 7 H 2.527894 0.000000 8 H 3.083398 1.756227 0.000000 9 C 4.290803 2.850246 2.745387 0.000000 10 H 4.807851 3.264677 2.575180 1.101870 0.000000 11 H 4.524868 2.596920 2.971156 1.099318 1.763602 12 C 5.261157 4.221848 4.200911 1.530106 2.164373 13 C 6.646790 5.323400 5.231380 2.561957 2.808080 14 H 7.372708 6.277875 6.180222 3.510760 3.774080 15 C 7.280843 5.528005 5.651320 3.155435 3.358955 16 H 7.408634 5.728432 6.158228 3.621616 4.090859 17 H 8.312529 6.512468 6.499910 4.102456 4.108801 18 H 6.852560 4.843394 4.966202 2.808207 2.890513 19 H 5.263277 4.701260 4.457040 2.174443 2.617401 20 H 2.691640 2.482782 3.075352 2.145986 3.061466 21 H 3.063050 3.065219 2.561878 2.160827 2.489093 22 H 5.151636 4.316572 4.752706 2.233613 3.176443 23 O 5.022007 4.636333 5.447535 3.354757 4.410356 24 C 5.863955 5.251840 6.332235 4.274096 5.332549 25 C 5.869918 4.690052 5.944275 4.095424 5.086940 26 H 6.756584 5.550751 6.900259 5.139109 6.090782 27 H 6.147619 4.621917 5.659268 3.581493 4.453145 28 H 5.010994 3.835778 5.269502 3.884801 4.882085 29 C 5.948082 5.834213 7.100871 5.442012 6.538884 30 H 6.351396 6.547286 7.677800 5.955514 7.036876 31 H 6.773976 6.516371 7.900656 6.271786 7.357731 32 H 5.064911 5.179807 6.538027 5.273564 6.370914 33 C 7.324593 6.610035 7.533025 5.154007 6.104873 34 H 7.604728 7.191635 8.004135 5.608789 6.544703 35 H 7.592089 6.601388 7.353352 4.793111 5.624866 36 H 8.086877 7.305538 8.363323 6.063530 7.013121 37 Br 7.719731 6.361689 5.606991 3.683901 3.127611 11 12 13 14 15 11 H 0.000000 12 C 2.171913 0.000000 13 C 2.881325 1.439801 0.000000 14 H 3.908584 2.134933 1.087928 0.000000 15 C 2.933023 2.569569 1.512330 2.186761 0.000000 16 H 3.235860 2.940450 2.129892 2.559843 1.100805 17 H 3.929653 3.471613 2.167062 2.500641 1.091468 18 H 2.336197 2.801697 2.171543 3.094644 1.094516 19 H 3.075989 1.097780 2.097758 2.382713 3.492456 20 H 2.526957 2.694690 4.091356 4.757110 4.817798 21 H 3.063420 2.788705 4.127341 4.760325 5.138618 22 H 2.507814 1.259102 2.172197 2.593079 2.973161 23 O 3.451104 2.684382 3.565652 3.799722 4.175272 24 C 4.039880 3.688917 4.242848 4.451489 4.422691 25 C 3.477494 3.929248 4.352274 4.840464 4.064290 26 H 4.434277 4.961930 5.223879 5.645146 4.729934 27 H 2.883840 3.390043 3.554944 4.132522 3.041859 28 H 3.205543 4.098199 4.777737 5.415656 4.568184 29 C 5.226516 5.007834 5.727906 5.898337 5.965223 30 H 5.914228 5.332797 6.058684 6.060536 6.492534 31 H 5.912018 5.874907 6.454599 6.622010 6.481811 32 H 5.061137 5.115709 6.045525 6.356792 6.334662 33 C 4.966931 4.203176 4.292120 4.177388 4.374213 34 H 5.615071 4.489042 4.627281 4.301731 4.992393 35 H 4.603830 3.736038 3.499751 3.340965 3.451592 36 H 5.738726 5.209875 5.204180 5.099308 5.049896 37 Br 4.221263 3.181011 2.386352 2.657367 3.046863 16 17 18 19 20 16 H 0.000000 17 H 1.773891 0.000000 18 H 1.774055 1.782069 0.000000 19 H 3.892309 4.256724 3.816273 0.000000 20 H 4.891669 5.865897 4.623915 2.846251 0.000000 21 H 5.550721 6.039337 4.943346 2.493053 1.758443 22 H 2.863095 3.962233 3.297006 1.828640 2.462155 23 O 3.752020 5.161708 4.481181 2.988355 2.592934 24 C 3.686703 5.354899 4.730484 4.208071 3.649728 25 C 3.286333 5.011451 4.080013 4.744593 3.843103 26 H 3.817002 5.561568 4.755772 5.794278 4.900074 27 H 2.281296 3.969924 3.033388 4.349031 3.925423 28 H 3.978994 5.584458 4.356745 4.885276 3.346184 29 C 5.217923 6.904167 6.209595 5.366213 4.268034 30 H 5.781946 7.388101 6.864091 5.491810 4.682968 31 H 5.615485 7.365735 6.708195 6.332264 5.217337 32 H 5.703284 7.347707 6.420026 5.444035 3.785967 33 C 3.483426 5.078483 4.974312 4.680660 4.935994 34 H 4.220780 5.642703 5.698230 4.720451 5.232563 35 H 2.549244 4.052742 4.173376 4.313037 5.040439 36 H 4.040810 5.669744 5.606794 5.754574 5.827518 37 Br 4.070755 2.957632 3.307912 3.306789 5.574145 21 22 23 24 25 21 H 0.000000 22 H 3.244031 0.000000 23 O 3.875249 1.459044 0.000000 24 C 5.118695 2.455303 1.385488 0.000000 25 C 5.376736 2.942622 2.445961 1.550808 0.000000 26 H 6.465941 3.979216 3.398682 2.219805 1.099315 27 H 5.220059 2.655328 2.734538 2.188371 1.096450 28 H 4.981865 3.220986 2.714756 2.185506 1.095558 29 C 5.869341 3.764891 2.381591 1.551141 2.513583 30 H 6.128913 4.096676 2.667048 2.186333 3.476269 31 H 6.869432 4.638542 3.353327 2.224210 2.744546 32 H 5.461374 3.957269 2.607811 2.178944 2.794649 33 C 6.175234 3.087286 2.423349 1.553120 2.511906 34 H 6.336290 3.398085 2.647232 2.182774 3.472917 35 H 6.082838 2.843952 2.737438 2.190978 2.742442 36 H 7.170734 4.108140 3.385202 2.228541 2.802941 37 Br 4.862077 4.325912 5.770875 6.595939 6.619440 26 27 28 29 30 26 H 0.000000 27 H 1.774328 0.000000 28 H 1.777411 1.768141 0.000000 29 C 2.779638 3.478693 2.759337 0.000000 30 H 3.772551 4.332986 3.785036 1.097696 0.000000 31 H 2.555729 3.768995 3.067463 1.099497 1.779188 32 H 3.185883 3.790662 2.591171 1.097489 1.771373 33 C 2.766393 2.767711 3.475813 2.519253 2.737017 34 H 3.790874 3.760392 4.327516 2.790369 2.556492 35 H 3.083211 2.542986 3.757580 3.483440 3.764717 36 H 2.606366 3.169828 3.808047 2.765918 3.051437 37 Br 7.490625 5.748305 6.898743 8.043708 8.329895 31 32 33 34 35 31 H 0.000000 32 H 1.781442 0.000000 33 C 2.819370 3.477146 0.000000 34 H 3.220606 3.767896 1.097185 0.000000 35 H 3.812662 4.331491 1.098039 1.770263 0.000000 36 H 2.618410 3.798864 1.099640 1.778608 1.776510 37 Br 8.814808 8.259350 6.647996 6.887200 5.803022 36 37 36 H 0.000000 37 Br 7.548246 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478145 2.346191 -0.298953 2 6 0 -0.653343 3.590447 0.579543 3 6 0 -1.341223 4.752341 -0.145433 4 1 0 -1.453180 5.626274 0.507494 5 1 0 -0.764642 5.064750 -1.025231 6 1 0 -2.341640 4.464953 -0.492631 7 1 0 -1.235935 3.323541 1.473289 8 1 0 0.329964 3.919598 0.946972 9 6 0 0.355401 1.238126 0.358572 10 1 0 1.378407 1.601878 0.546353 11 1 0 -0.077514 1.003058 1.341337 12 6 0 0.410312 -0.019036 -0.511919 13 6 0 1.227140 -1.128252 -0.093039 14 1 0 1.350128 -1.907276 -0.842427 15 6 0 1.154142 -1.658755 1.321309 16 1 0 0.212512 -2.218572 1.429515 17 1 0 1.978873 -2.339756 1.538927 18 1 0 1.150025 -0.850458 2.059282 19 1 0 0.616605 0.243963 -1.557574 20 1 0 -1.455568 1.924396 -0.565917 21 1 0 -0.000705 2.639371 -1.247315 22 1 0 -0.773490 -0.441303 -0.587024 23 8 0 -2.193571 -0.537673 -0.907790 24 6 0 -3.009679 -1.349977 -0.137265 25 6 0 -2.867219 -1.072723 1.381893 26 1 0 -3.527799 -1.705312 1.991778 27 1 0 -1.835792 -1.253317 1.707080 28 1 0 -3.102873 -0.024910 1.598232 29 6 0 -4.482843 -1.084130 -0.543654 30 1 0 -4.637715 -1.353089 -1.596560 31 1 0 -5.204502 -1.649064 0.063759 32 1 0 -4.704866 -0.014505 -0.438353 33 6 0 -2.693540 -2.850380 -0.384303 34 1 0 -2.746160 -3.067329 -1.458538 35 1 0 -1.674310 -3.084772 -0.049756 36 1 0 -3.384121 -3.529771 0.136016 37 35 0 3.535053 -0.532974 -0.210768 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4967516 0.2655522 0.1873230 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.7519926713 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999893 -0.007605 -0.001096 0.012411 Ang= -1.67 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= 20861307. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1617 1270. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2634 2497. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -3080.64269044 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0068 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 0.000311689 -0.000213325 -0.000100643 2 6 -0.000089947 0.000150771 0.000087360 3 6 0.000023810 0.000280132 0.000039925 4 1 0.000019572 0.000060042 0.000003133 5 1 0.000015945 -0.000029108 0.000046797 6 1 -0.000005861 -0.000007288 -0.000081401 7 1 -0.000308003 -0.000100370 0.000141711 8 1 0.000326590 -0.000300170 -0.000076394 9 6 0.000277248 0.000202266 -0.000130352 10 1 -0.000165046 0.000086031 -0.000109158 11 1 0.000093179 0.000070200 -0.000120895 12 6 -0.000607861 0.000421164 -0.000344450 13 6 -0.001381841 0.002320341 0.001614801 14 1 -0.000466247 -0.000610094 0.000263285 15 6 0.002550983 -0.000961002 -0.000736546 16 1 0.000217306 -0.000189052 0.000399466 17 1 -0.000035830 0.000261856 0.000000372 18 1 -0.001188092 -0.000437678 -0.001035362 19 1 -0.000096127 0.000214224 -0.000452029 20 1 -0.000177925 0.000684111 0.000193112 21 1 -0.000386946 -0.000220382 0.000236428 22 1 0.000862639 0.000848742 -0.000271377 23 8 -0.000705420 -0.001430893 0.000792438 24 6 -0.000795750 0.000201687 -0.001207553 25 6 -0.000037878 -0.000319055 0.000201572 26 1 0.000161167 0.000033168 0.000079787 27 1 -0.000036576 0.000024309 -0.000018936 28 1 0.001218558 -0.000170167 0.001012342 29 6 0.000140171 -0.000068424 -0.000146884 30 1 -0.000040609 -0.000265340 0.000166736 31 1 -0.000060923 0.000001461 -0.000245948 32 1 -0.000342275 0.000269090 0.000149116 33 6 0.000245625 -0.000171372 -0.000635360 34 1 0.000328985 -0.000049853 -0.000023969 35 1 -0.000020769 0.000237161 -0.000035930 36 1 -0.000224136 0.000031788 0.000233244 37 35 0.000380597 -0.000854970 0.000111561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002550983 RMS 0.000567117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003091077 RMS 0.000510200 Search for a saddle point. Step number 74 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 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 --- -0.03005 0.00151 0.00211 0.00228 0.00246 Eigenvalues --- 0.00418 0.00438 0.00481 0.00715 0.00747 Eigenvalues --- 0.01285 0.01500 0.02025 0.02807 0.02853 Eigenvalues --- 0.03328 0.03368 0.03660 0.03841 0.03994 Eigenvalues --- 0.04025 0.04145 0.04179 0.04507 0.04547 Eigenvalues --- 0.04587 0.04613 0.04687 0.04720 0.04725 Eigenvalues --- 0.04838 0.04876 0.04913 0.05325 0.05993 Eigenvalues --- 0.06318 0.06639 0.06820 0.06994 0.07220 Eigenvalues --- 0.07521 0.07599 0.07791 0.08799 0.09814 Eigenvalues --- 0.10078 0.11403 0.11519 0.11769 0.11982 Eigenvalues --- 0.12291 0.12326 0.12493 0.12520 0.12842 Eigenvalues --- 0.13341 0.13603 0.13654 0.14254 0.14466 Eigenvalues --- 0.14601 0.15253 0.16129 0.16381 0.17483 Eigenvalues --- 0.17746 0.18044 0.18753 0.20256 0.22099 Eigenvalues --- 0.22911 0.24329 0.24557 0.25764 0.27894 Eigenvalues --- 0.28466 0.29563 0.31398 0.31945 0.32305 Eigenvalues --- 0.32458 0.32589 0.32700 0.32720 0.32754 Eigenvalues --- 0.32931 0.33053 0.33121 0.33269 0.33331 Eigenvalues --- 0.33439 0.33464 0.33529 0.33645 0.33800 Eigenvalues --- 0.33859 0.33967 0.34067 0.34237 0.34298 Eigenvalues --- 0.34482 0.38505 0.44369 0.65863 1.51757 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A36 R14 1 0.71251 -0.39910 -0.39259 0.11211 0.10299 D62 D61 A71 D40 D42 1 0.09841 0.09817 0.09434 -0.09434 -0.08880 RFO step: Lambda0=5.313250124D-05 Lambda=-1.03316696D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09136956 RMS(Int)= 0.00291097 Iteration 2 RMS(Cart)= 0.00417698 RMS(Int)= 0.00031725 Iteration 3 RMS(Cart)= 0.00000793 RMS(Int)= 0.00031721 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89728 0.00008 0.00000 0.00029 0.00029 2.89757 R2 2.89994 -0.00020 0.00000 -0.00026 -0.00026 2.89968 R3 2.07400 0.00034 0.00000 0.00023 0.00023 2.07423 R4 2.08153 -0.00003 0.00000 -0.00021 -0.00021 2.08132 R5 2.89613 0.00003 0.00000 0.00012 0.00012 2.89625 R6 2.07821 0.00002 0.00000 0.00024 0.00024 2.07846 R7 2.07890 -0.00000 0.00000 -0.00006 -0.00006 2.07884 R8 2.07234 0.00000 0.00000 0.00007 0.00007 2.07241 R9 2.07362 0.00002 0.00000 0.00007 0.00007 2.07368 R10 2.07351 0.00003 0.00000 0.00001 0.00001 2.07353 R11 2.08223 -0.00004 0.00000 -0.00011 -0.00011 2.08212 R12 2.07741 -0.00004 0.00000 0.00044 0.00044 2.07785 R13 2.89148 -0.00004 0.00000 0.00019 0.00019 2.89168 R14 2.72083 -0.00024 0.00000 0.00333 0.00333 2.72416 R15 2.07450 0.00005 0.00000 0.00035 0.00035 2.07485 R16 2.37936 -0.00044 0.00000 -0.01254 -0.01254 2.36682 R17 2.05589 -0.00010 0.00000 -0.00029 -0.00029 2.05559 R18 2.85789 -0.00242 0.00000 -0.00333 -0.00403 2.85386 R19 4.50955 0.00064 0.00000 -0.01983 -0.01920 4.49035 R20 2.08022 -0.00028 0.00000 -0.00057 -0.00057 2.07965 R21 2.06258 -0.00003 0.00000 0.00086 0.00086 2.06343 R22 2.06834 -0.00098 0.00000 -0.00376 -0.00302 2.06532 R23 6.25105 -0.00010 0.00000 -0.14280 -0.14318 6.10786 R24 2.75719 -0.00134 0.00000 0.01294 0.01293 2.77013 R25 2.61819 -0.00027 0.00000 -0.00137 -0.00137 2.61682 R26 2.93060 0.00044 0.00000 0.00236 0.00236 2.93296 R27 2.93123 -0.00027 0.00000 0.00108 0.00108 2.93231 R28 2.93497 0.00012 0.00000 -0.00037 -0.00037 2.93460 R29 2.07741 -0.00001 0.00000 0.00042 0.00042 2.07782 R30 2.07199 0.00002 0.00000 0.00138 0.00138 2.07337 R31 2.07030 0.00157 0.00000 0.00358 0.00358 2.07389 R32 2.07434 -0.00012 0.00000 -0.00050 -0.00050 2.07384 R33 2.07775 0.00002 0.00000 0.00020 0.00020 2.07795 R34 2.07395 -0.00017 0.00000 -0.00014 -0.00014 2.07381 R35 2.07338 0.00015 0.00000 0.00042 0.00042 2.07380 R36 2.07499 -0.00011 0.00000 -0.00051 -0.00051 2.07449 R37 2.07802 0.00007 0.00000 0.00015 0.00015 2.07817 A1 1.98510 0.00039 0.00000 -0.00145 -0.00146 1.98364 A2 1.92784 -0.00005 0.00000 -0.00058 -0.00059 1.92725 A3 1.90377 -0.00022 0.00000 0.00054 0.00054 1.90431 A4 1.88647 -0.00053 0.00000 -0.00301 -0.00301 1.88347 A5 1.90250 0.00005 0.00000 0.00266 0.00266 1.90516 A6 1.85343 0.00036 0.00000 0.00212 0.00213 1.85555 A7 1.97742 -0.00014 0.00000 -0.00006 -0.00006 1.97735 A8 1.90629 0.00004 0.00000 -0.00052 -0.00052 1.90576 A9 1.90928 0.00010 0.00000 0.00106 0.00106 1.91034 A10 1.90780 0.00003 0.00000 -0.00051 -0.00051 1.90729 A11 1.90959 -0.00001 0.00000 -0.00019 -0.00020 1.90939 A12 1.84906 -0.00000 0.00000 0.00025 0.00025 1.84931 A13 1.94803 0.00002 0.00000 -0.00006 -0.00006 1.94797 A14 1.93829 0.00003 0.00000 0.00100 0.00100 1.93929 A15 1.93943 -0.00005 0.00000 -0.00086 -0.00086 1.93858 A16 1.87982 -0.00002 0.00000 -0.00023 -0.00023 1.87958 A17 1.87973 0.00002 0.00000 0.00026 0.00026 1.87999 A18 1.87543 -0.00001 0.00000 -0.00012 -0.00012 1.87531 A19 1.91660 0.00039 0.00000 0.00437 0.00435 1.92095 A20 1.90026 -0.00054 0.00000 -0.00483 -0.00481 1.89545 A21 1.94872 0.00044 0.00000 0.00752 0.00751 1.95623 A22 1.85861 0.00010 0.00000 -0.00080 -0.00080 1.85781 A23 1.91226 -0.00043 0.00000 -0.00163 -0.00167 1.91059 A24 1.92520 0.00002 0.00000 -0.00502 -0.00501 1.92019 A25 2.08038 -0.00075 0.00000 -0.00863 -0.00866 2.07173 A26 1.93029 0.00087 0.00000 0.00453 0.00454 1.93483 A27 1.85016 -0.00074 0.00000 0.00484 0.00485 1.85501 A28 1.93379 -0.00036 0.00000 -0.00220 -0.00222 1.93157 A29 1.86751 0.00173 0.00000 0.00568 0.00570 1.87321 A30 1.77237 -0.00073 0.00000 -0.00284 -0.00285 1.76952 A31 1.99916 -0.00011 0.00000 -0.00073 -0.00089 1.99827 A32 2.11173 0.00057 0.00000 0.00022 -0.00039 2.11134 A33 1.91999 -0.00095 0.00000 -0.00416 -0.00331 1.91669 A34 1.98064 -0.00026 0.00000 -0.00022 0.00060 1.98124 A35 1.60611 -0.00010 0.00000 0.00004 -0.00009 1.60602 A36 1.75211 0.00066 0.00000 0.00525 0.00458 1.75669 A37 1.88768 0.00002 0.00000 0.00107 0.00204 1.88973 A38 1.94858 0.00001 0.00000 -0.00026 -0.00088 1.94769 A39 1.95163 0.00039 0.00000 0.00474 0.00404 1.95567 A40 1.88542 0.00004 0.00000 0.00267 0.00259 1.88801 A41 1.88186 -0.00009 0.00000 0.00102 0.00091 1.88277 A42 1.90623 -0.00037 0.00000 -0.00909 -0.00852 1.89771 A43 1.16524 0.00024 0.00000 0.06139 0.06080 1.22604 A44 2.08262 0.00084 0.00000 0.00430 0.00430 2.08692 A45 1.96694 -0.00085 0.00000 -0.00706 -0.00708 1.95986 A46 1.88940 0.00044 0.00000 0.00184 0.00182 1.89122 A47 1.93696 0.00010 0.00000 0.00258 0.00259 1.93955 A48 1.88941 -0.00045 0.00000 -0.00311 -0.00311 1.88630 A49 1.88581 0.00136 0.00000 0.00934 0.00935 1.89515 A50 1.89359 -0.00064 0.00000 -0.00378 -0.00377 1.88982 A51 1.96642 0.00009 0.00000 0.00333 0.00332 1.96975 A52 1.92570 0.00011 0.00000 0.00041 0.00040 1.92610 A53 1.92268 -0.00042 0.00000 -0.00534 -0.00534 1.91734 A54 1.88173 0.00000 0.00000 0.00031 0.00030 1.88203 A55 1.88762 0.00004 0.00000 -0.00043 -0.00043 1.88720 A56 1.87686 0.00018 0.00000 0.00179 0.00179 1.87865 A57 1.92123 -0.00020 0.00000 -0.00340 -0.00340 1.91783 A58 1.97204 0.00001 0.00000 -0.00030 -0.00031 1.97173 A59 1.91137 -0.00011 0.00000 0.00293 0.00293 1.91430 A60 1.88747 0.00010 0.00000 0.00111 0.00111 1.88858 A61 1.87789 0.00019 0.00000 0.00102 0.00102 1.87891 A62 1.89123 0.00001 0.00000 -0.00127 -0.00127 1.88996 A63 1.91452 -0.00035 0.00000 -0.00169 -0.00169 1.91282 A64 1.92485 0.00023 0.00000 0.00084 0.00084 1.92569 A65 1.97552 -0.00010 0.00000 -0.00079 -0.00079 1.97473 A66 1.87613 0.00016 0.00000 0.00205 0.00205 1.87818 A67 1.88703 0.00025 0.00000 0.00156 0.00155 1.88859 A68 1.88271 -0.00018 0.00000 -0.00178 -0.00178 1.88093 A69 0.71498 -0.00050 0.00000 0.02188 0.02160 0.73658 A70 2.88249 -0.00119 0.00000 0.01046 0.01047 2.89296 A71 2.95835 -0.00309 0.00000 -0.02523 -0.02521 2.93314 D1 3.02142 0.00045 0.00000 0.06458 0.06458 3.08599 D2 -1.13070 0.00042 0.00000 0.06350 0.06350 -1.06720 D3 0.88587 0.00049 0.00000 0.06410 0.06409 0.94996 D4 -1.13705 0.00000 0.00000 0.05919 0.05919 -1.07786 D5 0.99402 -0.00003 0.00000 0.05811 0.05811 1.05213 D6 3.01058 0.00004 0.00000 0.05871 0.05871 3.06929 D7 0.89377 0.00028 0.00000 0.06175 0.06175 0.95551 D8 3.02484 0.00025 0.00000 0.06067 0.06067 3.08551 D9 -1.24178 0.00032 0.00000 0.06127 0.06127 -1.18052 D10 -1.09312 0.00006 0.00000 0.00877 0.00878 -1.08434 D11 0.93557 0.00010 0.00000 0.00750 0.00750 0.94307 D12 3.06539 0.00004 0.00000 0.00279 0.00278 3.06816 D13 3.04255 0.00025 0.00000 0.01271 0.01272 3.05527 D14 -1.21195 0.00029 0.00000 0.01144 0.01144 -1.20051 D15 0.91787 0.00023 0.00000 0.00673 0.00672 0.92459 D16 1.03524 0.00008 0.00000 0.01042 0.01044 1.04567 D17 3.06392 0.00012 0.00000 0.00915 0.00915 3.07307 D18 -1.08945 0.00006 0.00000 0.00444 0.00443 -1.08501 D19 3.14065 -0.00006 0.00000 -0.00866 -0.00866 3.13199 D20 -1.04460 -0.00004 0.00000 -0.00831 -0.00831 -1.05291 D21 1.04204 -0.00006 0.00000 -0.00836 -0.00836 1.03368 D22 1.01042 -0.00003 0.00000 -0.00757 -0.00757 1.00285 D23 3.10836 -0.00001 0.00000 -0.00722 -0.00722 3.10114 D24 -1.08818 -0.00003 0.00000 -0.00728 -0.00728 -1.09546 D25 -1.00716 -0.00004 0.00000 -0.00748 -0.00748 -1.01464 D26 1.09078 -0.00002 0.00000 -0.00713 -0.00713 1.08365 D27 -3.10577 -0.00004 0.00000 -0.00718 -0.00718 -3.11295 D28 3.06688 0.00003 0.00000 0.03342 0.03342 3.10030 D29 0.79566 0.00039 0.00000 0.04027 0.04029 0.83595 D30 -1.11178 0.00122 0.00000 0.03917 0.03915 -1.07263 D31 0.93970 -0.00046 0.00000 0.02401 0.02401 0.96371 D32 -1.33152 -0.00011 0.00000 0.03087 0.03089 -1.30064 D33 3.04422 0.00073 0.00000 0.02976 0.02975 3.07397 D34 -1.10091 -0.00034 0.00000 0.02889 0.02889 -1.07202 D35 2.91105 0.00001 0.00000 0.03575 0.03577 2.94682 D36 1.00362 0.00085 0.00000 0.03464 0.03462 1.03824 D37 -2.96435 0.00013 0.00000 0.00373 0.00377 -2.96058 D38 0.84484 -0.00006 0.00000 0.00495 0.00459 0.84943 D39 -1.18445 -0.00055 0.00000 0.00118 0.00144 -1.18300 D40 -0.69469 0.00033 0.00000 -0.00013 -0.00006 -0.69474 D41 3.11450 0.00014 0.00000 0.00109 0.00077 3.11527 D42 1.08521 -0.00036 0.00000 -0.00268 -0.00238 1.08283 D43 1.22311 0.00020 0.00000 -0.00153 -0.00148 1.22163 D44 -1.25089 0.00001 0.00000 -0.00032 -0.00065 -1.25155 D45 3.00300 -0.00048 0.00000 -0.00409 -0.00380 2.99921 D46 -1.59505 0.00065 0.00000 -0.00146 -0.00156 -1.59661 D47 0.69933 0.00129 0.00000 0.00265 0.00267 0.70200 D48 2.72770 0.00046 0.00000 -0.00510 -0.00503 2.72267 D49 1.29047 -0.00003 0.00000 -0.10278 -0.10262 1.18784 D50 -2.92068 0.00004 0.00000 -0.09897 -0.09867 -3.01935 D51 -0.77901 -0.00016 0.00000 -0.10752 -0.10746 -0.88646 D52 -1.19000 -0.00027 0.00000 -0.10140 -0.10129 -1.29128 D53 0.88204 -0.00020 0.00000 -0.09759 -0.09733 0.78471 D54 3.02372 -0.00040 0.00000 -0.10614 -0.10612 2.91760 D55 -2.87986 -0.00040 0.00000 -0.10381 -0.10343 -2.98329 D56 -0.80782 -0.00033 0.00000 -0.10000 -0.09948 -0.90730 D57 1.33385 -0.00053 0.00000 -0.10855 -0.10827 1.22559 D58 1.77165 0.00067 0.00000 0.01781 0.01896 1.79060 D59 -2.46814 0.00029 0.00000 0.01609 0.01720 -2.45093 D60 -0.47287 0.00008 0.00000 0.01652 0.01836 -0.45451 D61 -0.84904 0.00022 0.00000 0.03986 0.04179 -0.80726 D62 -2.92197 0.00003 0.00000 0.03512 0.03631 -2.88567 D63 1.31656 0.00023 0.00000 0.03628 0.03732 1.35388 D64 0.73911 -0.00069 0.00000 -0.05374 -0.05309 0.68602 D65 0.89111 0.00144 0.00000 0.07194 0.07193 0.96305 D66 2.98031 0.00065 0.00000 0.06493 0.06493 3.04524 D67 -1.22660 0.00020 0.00000 0.06297 0.06298 -1.16362 D68 3.12411 -0.00040 0.00000 -0.01928 -0.01926 3.10485 D69 -1.05498 -0.00025 0.00000 -0.01634 -0.01633 -1.07131 D70 1.01462 -0.00021 0.00000 -0.01720 -0.01719 0.99743 D71 1.03492 -0.00012 0.00000 -0.01512 -0.01513 1.01978 D72 3.13901 0.00002 0.00000 -0.01219 -0.01220 3.12681 D73 -1.07458 0.00006 0.00000 -0.01305 -0.01306 -1.08764 D74 -1.01252 0.00014 0.00000 -0.01403 -0.01404 -1.02656 D75 1.09157 0.00029 0.00000 -0.01110 -0.01110 1.08046 D76 -3.12202 0.00032 0.00000 -0.01196 -0.01196 -3.13398 D77 1.08784 0.00017 0.00000 -0.03966 -0.03965 1.04819 D78 -3.08326 0.00018 0.00000 -0.04088 -0.04087 -3.12414 D79 -0.97338 0.00012 0.00000 -0.04064 -0.04063 -1.01401 D80 -3.05810 -0.00086 0.00000 -0.04899 -0.04899 -3.10709 D81 -0.94602 -0.00086 0.00000 -0.05020 -0.05021 -0.99623 D82 1.16387 -0.00091 0.00000 -0.04996 -0.04997 1.11390 D83 -1.01566 0.00016 0.00000 -0.04165 -0.04165 -1.05731 D84 1.09642 0.00016 0.00000 -0.04287 -0.04286 1.05355 D85 -3.07688 0.00011 0.00000 -0.04262 -0.04262 -3.11950 D86 -0.93647 -0.00019 0.00000 -0.01987 -0.01985 -0.95632 D87 1.12668 -0.00006 0.00000 -0.01788 -0.01787 1.10881 D88 -3.04556 -0.00019 0.00000 -0.02012 -0.02010 -3.06566 D89 -3.10117 -0.00012 0.00000 -0.01907 -0.01908 -3.12025 D90 -1.03802 0.00001 0.00000 -0.01709 -0.01710 -1.05512 D91 1.07293 -0.00012 0.00000 -0.01932 -0.01933 1.05360 D92 1.13727 0.00002 0.00000 -0.01843 -0.01843 1.11884 D93 -3.08276 0.00015 0.00000 -0.01645 -0.01645 -3.09922 D94 -0.97181 0.00002 0.00000 -0.01868 -0.01868 -0.99050 Item Value Threshold Converged? Maximum Force 0.003091 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.367991 0.001800 NO RMS Displacement 0.091688 0.001200 NO Predicted change in Energy=-5.981477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229184 -0.094243 -0.232551 2 6 0 0.643426 -0.106399 1.243713 3 6 0 2.156462 -0.241048 1.447546 4 1 0 2.422630 -0.237019 2.511418 5 1 0 2.532136 -1.176190 1.013331 6 1 0 2.694515 0.584932 0.965629 7 1 0 0.292990 0.818304 1.725209 8 1 0 0.130221 -0.930230 1.761482 9 6 0 -1.289373 -0.037691 -0.445419 10 1 0 -1.764803 -0.934383 -0.016583 11 1 0 -1.689611 0.822669 0.110105 12 6 0 -1.658897 0.076873 -1.925915 13 6 0 -3.052996 0.088526 -2.292597 14 1 0 -3.239341 -0.006641 -3.360056 15 6 0 -4.034358 0.994719 -1.588008 16 1 0 -3.793654 2.035644 -1.851913 17 1 0 -5.061641 0.793440 -1.898601 18 1 0 -3.971664 0.901180 -0.500906 19 1 0 -1.106770 -0.659387 -2.524751 20 1 0 0.674688 0.766179 -0.748305 21 1 0 0.630246 -0.992985 -0.726984 22 1 0 -1.157685 1.150862 -2.330897 23 8 0 -0.175328 2.157243 -2.744419 24 6 0 -0.536214 3.493882 -2.771333 25 6 0 -1.091742 3.981295 -1.406527 26 1 0 -1.346847 5.050828 -1.406608 27 1 0 -1.996186 3.420164 -1.140226 28 1 0 -0.348416 3.807606 -0.618044 29 6 0 0.724861 4.333976 -3.105604 30 1 0 1.122569 4.036937 -4.084353 31 1 0 0.526349 5.415255 -3.129182 32 1 0 1.504914 4.143322 -2.357614 33 6 0 -1.604933 3.763215 -3.865347 34 1 0 -1.237455 3.404367 -4.835135 35 1 0 -2.529702 3.217179 -3.637864 36 1 0 -1.860312 4.828007 -3.967271 37 35 0 -4.020463 -2.035983 -1.849028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533330 0.000000 3 C 2.560992 1.532630 0.000000 4 H 3.515815 2.188539 1.096670 0.000000 5 H 2.833094 2.182831 1.097344 1.771524 0.000000 6 H 2.823964 2.182254 1.097263 1.771719 1.769236 7 H 2.160934 1.099872 2.161447 2.503437 3.081972 8 H 2.164448 1.100074 2.163142 2.509598 2.527730 9 C 1.534446 2.567800 3.936806 4.749903 4.245946 10 H 2.174502 2.841385 4.242724 4.940819 4.425254 11 H 2.154045 2.755231 4.208624 4.878500 4.757562 12 C 2.541969 3.921839 5.102771 6.037160 5.270112 13 C 3.879419 5.119279 6.421506 7.291571 6.612288 14 H 4.671148 6.023332 7.230676 8.159975 7.335142 15 C 4.604442 5.577882 7.004852 7.746945 7.389089 16 H 4.831353 5.818842 7.174513 7.927536 7.651216 17 H 5.617519 6.575077 8.022959 8.747823 8.368048 18 H 4.325506 5.035670 6.531086 7.159370 6.993411 19 H 2.712626 4.191695 5.157794 6.164256 5.101641 20 H 1.097635 2.174972 2.834064 3.832427 3.213451 21 H 1.101387 2.160985 2.761037 3.777747 2.584462 22 H 2.806554 4.195538 5.215133 6.180039 5.496708 23 O 3.397396 4.658286 5.362985 6.332906 5.706384 24 C 4.461601 5.520341 6.244929 7.112091 6.748927 25 C 4.442192 5.171443 6.043570 6.745018 6.751877 26 H 5.507634 6.130447 6.958687 7.584274 7.725177 27 H 4.257605 5.008729 6.111099 6.799664 6.802204 28 H 3.963161 4.446270 5.189669 5.816460 5.983074 29 C 5.301815 6.216117 6.611466 7.438235 7.112931 30 H 5.718492 6.766468 7.069087 7.966244 7.426301 31 H 6.231640 7.044471 7.456371 8.207341 8.039325 32 H 4.909209 5.636652 5.841785 6.613400 6.380882 33 C 5.607243 6.792020 7.642581 8.537346 8.081743 34 H 5.964485 7.267434 8.017469 8.979296 8.330419 35 H 5.493006 6.704081 7.731808 8.618047 8.158278 36 H 6.522474 7.600752 8.435048 9.272081 8.952674 37 Br 4.943971 5.919477 7.227973 7.985186 7.202006 6 7 8 9 10 6 H 0.000000 7 H 2.529574 0.000000 8 H 3.082970 1.756469 0.000000 9 C 4.272010 2.819259 2.771693 0.000000 10 H 4.812335 3.215627 2.598585 1.101813 0.000000 11 H 4.473141 2.557202 3.018524 1.099552 1.763217 12 C 5.250842 4.205981 4.220437 1.530209 2.163193 13 C 6.625431 5.279295 5.254168 2.557022 2.808207 14 H 7.366964 6.246424 6.199768 3.506915 3.770118 15 C 7.208794 5.452931 5.680513 3.147431 3.367743 16 H 7.220764 5.565821 6.103263 3.542368 4.038036 17 H 8.270746 6.465654 6.581996 4.127048 4.170912 18 H 6.832911 4.811416 5.029704 2.842402 2.911031 19 H 5.308564 4.712224 4.469373 2.177951 2.607593 20 H 2.655206 2.503334 3.077869 2.143707 3.062425 21 H 3.100962 3.067207 2.538982 2.162592 2.498873 22 H 5.101647 4.320537 4.768355 2.232717 3.173782 23 O 4.946980 4.689312 5.470740 3.368120 4.418787 24 C 5.732755 5.297658 6.368933 4.295245 5.357948 25 C 5.612320 4.661519 5.970976 4.137032 5.152558 26 H 6.473356 5.514671 6.927596 5.178824 6.158702 27 H 5.871613 4.496745 5.645126 3.597097 4.503132 28 H 4.706704 3.852033 5.323375 3.962512 4.985415 29 C 5.874504 5.990259 7.194024 5.499563 6.595156 30 H 6.315826 6.693191 7.735068 5.971758 7.042563 31 H 6.693313 6.689658 8.021265 6.343032 7.433408 32 H 5.012108 5.403142 6.678148 5.380093 6.477235 33 C 7.205905 6.597646 7.529967 5.122731 6.075029 34 H 7.553706 7.215823 8.010907 5.578537 6.505483 35 H 7.444011 6.518031 7.309523 4.724860 5.561854 36 H 7.942520 7.288261 8.362902 6.033609 6.987289 37 Br 7.738373 6.287129 5.611296 3.663624 3.107954 11 12 13 14 15 11 H 0.000000 12 C 2.168531 0.000000 13 C 2.858454 1.441563 0.000000 14 H 3.889915 2.135777 1.087774 0.000000 15 C 2.900177 2.568937 1.510199 2.185162 0.000000 16 H 3.122150 2.898180 2.129330 2.598594 1.100504 17 H 3.925091 3.477482 2.164899 2.469161 1.091921 18 H 2.363740 2.838842 2.171293 3.087909 1.092919 19 H 3.078743 1.097965 2.097872 2.381527 3.490605 20 H 2.515942 2.703243 4.091415 4.768450 4.788783 21 H 3.062524 2.796821 4.145731 4.783268 5.143040 22 H 2.519751 1.252468 2.173069 2.594663 2.975149 23 O 3.496062 2.683070 3.572773 3.801260 4.192954 24 C 4.094922 3.694739 4.261435 4.461743 4.459045 25 C 3.554510 3.979440 4.448066 4.932757 4.196613 26 H 4.505024 5.010717 5.321688 5.742429 4.869049 27 H 2.899017 3.450894 3.680301 4.268029 3.199599 28 H 3.352440 4.164883 4.893918 5.515846 4.737017 29 C 5.338514 5.019651 5.740821 5.883927 6.008652 30 H 5.986096 5.298821 6.019608 5.991776 6.486965 31 H 6.041134 5.892493 6.471910 6.605352 6.535778 32 H 5.226984 5.170307 6.100831 6.382401 6.417907 33 C 4.945524 4.165745 4.251326 4.139858 4.330467 34 H 5.596875 4.439977 4.555820 4.221183 4.916595 35 H 4.526224 3.681113 3.445584 3.312670 3.377163 36 H 5.718118 5.175034 5.166208 5.064015 5.008140 37 Br 4.176477 3.169711 2.376191 2.647940 3.041953 16 17 18 19 20 16 H 0.000000 17 H 1.775681 0.000000 18 H 1.773110 1.775728 0.000000 19 H 3.864615 4.259551 3.839133 0.000000 20 H 4.774471 5.850589 4.654892 2.891642 0.000000 21 H 5.478043 6.079604 4.981622 2.521999 1.759855 22 H 2.821453 3.944046 3.365960 1.821310 2.451564 23 O 3.728758 5.143095 4.585108 2.974767 2.577219 24 C 3.685472 5.341679 4.866134 4.199521 3.605453 25 C 3.359204 5.115140 4.312912 4.773529 3.726996 26 H 3.908515 5.671605 4.992950 5.823610 4.783115 27 H 2.377873 4.107533 3.264434 4.398944 3.785606 28 H 4.065949 5.739295 4.646393 4.915756 3.211539 29 C 5.222169 6.890273 6.373845 5.350321 4.276511 30 H 5.758316 7.317256 6.973183 5.427500 4.693364 31 H 5.631661 7.355347 6.893246 6.319311 5.225370 32 H 5.724759 7.385936 6.629613 5.469446 3.832003 33 C 3.439319 4.963515 5.011201 4.648094 4.888236 34 H 4.160189 5.483117 5.703279 4.676436 5.226711 35 H 2.486608 3.912833 4.157357 4.276858 4.962365 36 H 4.001230 5.550283 5.647431 5.723651 5.769438 37 Br 4.077941 3.015318 3.232142 3.292601 5.577467 21 22 23 24 25 21 H 0.000000 22 H 3.219521 0.000000 23 O 3.826608 1.465889 0.000000 24 C 5.066751 2.463727 1.384762 0.000000 25 C 5.307587 2.978282 2.440684 1.552057 0.000000 26 H 6.395191 4.012459 3.396326 2.223439 1.099536 27 H 5.152165 2.696389 2.735677 2.190311 1.097180 28 H 4.900543 3.262985 2.697244 2.184112 1.097455 29 C 5.834663 3.778408 2.383057 1.551711 2.512229 30 H 6.067489 4.074751 2.648246 2.184145 3.475201 31 H 6.844479 4.653846 3.354852 2.224584 2.764417 32 H 5.459455 4.005617 2.630084 2.181546 2.770098 33 C 6.121013 3.062509 2.424747 1.552922 2.521254 34 H 6.300946 3.369846 2.656036 2.181520 3.479861 35 H 6.015312 2.803616 2.732176 2.191217 2.762330 36 H 7.112404 4.085683 3.386373 2.227867 2.804467 37 Br 4.896521 4.310878 5.759334 6.600760 6.706776 26 27 28 29 30 26 H 0.000000 27 H 1.775293 0.000000 28 H 1.778848 1.771421 0.000000 29 C 2.773525 3.478773 2.759881 0.000000 30 H 3.781046 4.333004 3.772491 1.097430 0.000000 31 H 2.570784 3.781470 3.107341 1.099603 1.779773 32 H 3.140147 3.776598 2.563911 1.097415 1.771760 33 C 2.787463 2.774355 3.482210 2.516132 2.749937 34 H 3.804944 3.772038 4.328609 2.775993 2.556077 35 H 3.120884 2.562037 3.771727 3.481769 3.769673 36 H 2.621124 3.161118 3.813709 2.769415 3.088216 37 Br 7.587282 5.862562 7.010476 8.041981 8.266063 31 32 33 34 35 31 H 0.000000 32 H 1.780652 0.000000 33 C 2.795271 3.476909 0.000000 34 H 3.172531 3.768920 1.097407 0.000000 35 H 3.798650 4.333002 1.097771 1.771553 0.000000 36 H 2.596807 3.792695 1.099722 1.779856 1.775207 37 Br 8.822315 8.304954 6.597805 6.801425 5.746130 36 37 36 H 0.000000 37 Br 7.501171 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513036 2.326084 -0.307807 2 6 0 -0.673994 3.582990 0.555547 3 6 0 -1.494744 4.684327 -0.124441 4 1 0 -1.600684 5.565333 0.519988 5 1 0 -1.021345 5.009973 -1.059328 6 1 0 -2.502790 4.328949 -0.372507 7 1 0 -1.152105 3.309020 1.507424 8 1 0 0.319064 3.976710 0.818195 9 6 0 0.371714 1.248372 0.332721 10 1 0 1.393161 1.635089 0.477940 11 1 0 -0.020846 1.022174 1.334592 12 6 0 0.424572 -0.028009 -0.509655 13 6 0 1.258298 -1.116793 -0.065183 14 1 0 1.385853 -1.913861 -0.794335 15 6 0 1.198869 -1.608910 1.361349 16 1 0 0.219737 -2.085071 1.521599 17 1 0 1.975072 -2.349805 1.563531 18 1 0 1.296776 -0.792593 2.081426 19 1 0 0.623332 0.207107 -1.563572 20 1 0 -1.492634 1.877714 -0.517936 21 1 0 -0.087381 2.610569 -1.282969 22 1 0 -0.750188 -0.458154 -0.569570 23 8 0 -2.170841 -0.577457 -0.910658 24 6 0 -2.994528 -1.377820 -0.137015 25 6 0 -2.951669 -0.988770 1.364878 26 1 0 -3.630372 -1.594455 1.982526 27 1 0 -1.936316 -1.111484 1.762120 28 1 0 -3.230484 0.065876 1.484839 29 6 0 -4.453230 -1.205974 -0.637479 30 1 0 -4.524623 -1.507615 -1.690222 31 1 0 -5.177583 -1.798732 -0.060349 32 1 0 -4.743909 -0.149691 -0.573489 33 6 0 -2.606689 -2.875500 -0.271570 34 1 0 -2.610455 -3.162969 -1.330649 35 1 0 -1.592816 -3.043166 0.114500 36 1 0 -3.287468 -3.548588 0.269613 37 35 0 3.546353 -0.494647 -0.220176 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5020483 0.2639750 0.1874246 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.1412388514 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999954 0.005523 0.000851 -0.007808 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= 21210843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2639. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2641 2384. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2639. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2632 2493. Error on total polarization charges = 0.01021 SCF Done: E(RB3LYP) = -3080.64338915 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0068 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 0.000057383 0.000111383 -0.000011350 2 6 -0.000003741 0.000078538 -0.000043797 3 6 0.000007785 0.000122335 -0.000009774 4 1 0.000000722 -0.000004108 -0.000005746 5 1 -0.000006682 -0.000008567 0.000000005 6 1 -0.000009363 -0.000015458 -0.000009784 7 1 -0.000145990 -0.000086661 0.000040517 8 1 0.000133203 -0.000124549 -0.000051741 9 6 0.000000807 0.000096220 -0.000040046 10 1 0.000052087 -0.000067989 -0.000059162 11 1 -0.000098087 -0.000091769 0.000054985 12 6 0.000038185 0.000434983 -0.000009356 13 6 -0.000954555 0.000862496 0.000850522 14 1 -0.000191378 -0.000092496 0.000056564 15 6 0.000996363 -0.000915834 -0.000619791 16 1 0.000105789 -0.000004327 0.000175229 17 1 0.000016112 0.000131513 -0.000197497 18 1 -0.000166789 -0.000058920 -0.000006682 19 1 -0.000061088 -0.000074934 0.000045042 20 1 0.000119427 -0.000034482 -0.000072308 21 1 -0.000160946 -0.000133042 0.000082845 22 1 0.000126513 -0.000078502 -0.000210271 23 8 0.000309760 -0.000147350 0.000210729 24 6 0.000018710 0.000060249 -0.000246211 25 6 0.000201849 0.000034866 0.000107605 26 1 0.000037992 0.000001100 0.000022219 27 1 -0.000011437 -0.000063149 -0.000004897 28 1 -0.000116119 -0.000041043 -0.000078921 29 6 -0.000021122 -0.000014486 -0.000064439 30 1 0.000072970 -0.000033452 0.000081809 31 1 -0.000027714 -0.000006097 -0.000108986 32 1 -0.000078241 0.000143097 -0.000003614 33 6 -0.000144139 0.000076901 0.000097262 34 1 -0.000053923 0.000070136 0.000043130 35 1 0.000010175 -0.000049456 0.000018220 36 1 -0.000030732 -0.000006431 0.000030950 37 35 -0.000023789 -0.000070717 -0.000063259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996363 RMS 0.000226328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001273751 RMS 0.000146581 Search for a saddle point. Step number 75 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 17 20 22 23 24 27 29 30 31 32 33 34 35 36 38 39 42 43 46 47 48 49 50 51 52 55 57 58 60 61 62 63 64 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 --- -0.02967 0.00057 0.00185 0.00208 0.00224 Eigenvalues --- 0.00360 0.00387 0.00473 0.00696 0.00806 Eigenvalues --- 0.01181 0.01429 0.01924 0.02738 0.02815 Eigenvalues --- 0.03319 0.03382 0.03643 0.03826 0.03991 Eigenvalues --- 0.04023 0.04148 0.04184 0.04501 0.04551 Eigenvalues --- 0.04586 0.04613 0.04695 0.04721 0.04725 Eigenvalues --- 0.04838 0.04874 0.04908 0.05346 0.05996 Eigenvalues --- 0.06330 0.06645 0.06821 0.06975 0.07219 Eigenvalues --- 0.07509 0.07601 0.07796 0.08783 0.09815 Eigenvalues --- 0.10084 0.11402 0.11509 0.11770 0.11983 Eigenvalues --- 0.12315 0.12333 0.12492 0.12528 0.12868 Eigenvalues --- 0.13342 0.13602 0.13650 0.14256 0.14466 Eigenvalues --- 0.14601 0.15274 0.16129 0.16370 0.17481 Eigenvalues --- 0.17736 0.18022 0.18746 0.20251 0.22136 Eigenvalues --- 0.22923 0.24328 0.24557 0.25759 0.27894 Eigenvalues --- 0.28465 0.29565 0.31404 0.31948 0.32306 Eigenvalues --- 0.32470 0.32595 0.32700 0.32751 0.32928 Eigenvalues --- 0.32979 0.33068 0.33129 0.33272 0.33331 Eigenvalues --- 0.33447 0.33480 0.33552 0.33649 0.33838 Eigenvalues --- 0.33864 0.33970 0.34067 0.34240 0.34306 Eigenvalues --- 0.34482 0.38473 0.44321 0.64891 1.50300 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A36 R14 1 0.71477 -0.40075 -0.39236 0.11321 0.10340 D62 A71 D61 D40 D42 1 0.09607 0.09468 0.09407 -0.09131 -0.08824 RFO step: Lambda0=7.881531086D-08 Lambda=-4.01316540D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09654341 RMS(Int)= 0.00441338 Iteration 2 RMS(Cart)= 0.00547046 RMS(Int)= 0.00030660 Iteration 3 RMS(Cart)= 0.00001742 RMS(Int)= 0.00030635 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89757 -0.00004 0.00000 -0.00059 -0.00059 2.89698 R2 2.89968 -0.00004 0.00000 -0.00002 -0.00002 2.89966 R3 2.07423 0.00005 0.00000 -0.00005 -0.00005 2.07418 R4 2.08132 0.00001 0.00000 0.00019 0.00019 2.08151 R5 2.89625 -0.00003 0.00000 -0.00047 -0.00047 2.89578 R6 2.07846 0.00000 0.00000 0.00008 0.00008 2.07854 R7 2.07884 0.00001 0.00000 0.00006 0.00006 2.07890 R8 2.07241 0.00000 0.00000 0.00000 0.00000 2.07241 R9 2.07368 -0.00001 0.00000 -0.00007 -0.00007 2.07361 R10 2.07353 -0.00001 0.00000 -0.00017 -0.00017 2.07336 R11 2.08212 0.00001 0.00000 0.00057 0.00057 2.08270 R12 2.07785 -0.00001 0.00000 0.00026 0.00026 2.07811 R13 2.89168 -0.00006 0.00000 -0.00135 -0.00135 2.89032 R14 2.72416 0.00016 0.00000 -0.00144 -0.00144 2.72272 R15 2.07485 -0.00000 0.00000 -0.00047 -0.00047 2.07438 R16 2.36682 0.00010 0.00000 0.01117 0.01117 2.37799 R17 2.05559 -0.00001 0.00000 -0.00067 -0.00067 2.05492 R18 2.85386 -0.00127 0.00000 -0.00221 -0.00263 2.85124 R19 4.49035 0.00014 0.00000 0.02478 0.02555 4.51590 R20 2.07965 -0.00002 0.00000 -0.00081 -0.00081 2.07885 R21 2.06343 0.00002 0.00000 0.00027 0.00027 2.06370 R22 2.06532 -0.00000 0.00000 0.00062 0.00135 2.06666 R23 6.10786 -0.00014 0.00000 -0.14681 -0.14745 5.96041 R24 2.77013 0.00011 0.00000 0.00037 0.00037 2.77050 R25 2.61682 0.00016 0.00000 0.00321 0.00321 2.62003 R26 2.93296 -0.00004 0.00000 -0.00018 -0.00018 2.93278 R27 2.93231 0.00003 0.00000 -0.00130 -0.00130 2.93101 R28 2.93460 0.00004 0.00000 -0.00040 -0.00040 2.93420 R29 2.07782 -0.00001 0.00000 -0.00035 -0.00035 2.07747 R30 2.07337 0.00004 0.00000 0.00141 0.00141 2.07477 R31 2.07389 -0.00013 0.00000 -0.00267 -0.00267 2.07122 R32 2.07384 -0.00003 0.00000 -0.00071 -0.00071 2.07313 R33 2.07795 -0.00000 0.00000 -0.00028 -0.00028 2.07767 R34 2.07381 -0.00008 0.00000 0.00010 0.00010 2.07391 R35 2.07380 -0.00007 0.00000 -0.00020 -0.00020 2.07360 R36 2.07449 0.00002 0.00000 -0.00088 -0.00088 2.07361 R37 2.07817 -0.00001 0.00000 -0.00037 -0.00037 2.07780 A1 1.98364 -0.00010 0.00000 -0.00292 -0.00293 1.98072 A2 1.92725 0.00004 0.00000 0.00367 0.00367 1.93092 A3 1.90431 0.00001 0.00000 -0.00034 -0.00034 1.90397 A4 1.88347 0.00001 0.00000 0.00305 0.00305 1.88652 A5 1.90516 0.00003 0.00000 -0.00097 -0.00098 1.90419 A6 1.85555 0.00001 0.00000 -0.00250 -0.00249 1.85306 A7 1.97735 0.00003 0.00000 0.00155 0.00155 1.97890 A8 1.90576 -0.00001 0.00000 0.00024 0.00024 1.90600 A9 1.91034 -0.00001 0.00000 -0.00142 -0.00142 1.90892 A10 1.90729 -0.00000 0.00000 0.00049 0.00049 1.90778 A11 1.90939 -0.00001 0.00000 -0.00043 -0.00043 1.90896 A12 1.84931 0.00001 0.00000 -0.00057 -0.00057 1.84875 A13 1.94797 -0.00001 0.00000 -0.00056 -0.00056 1.94742 A14 1.93929 -0.00000 0.00000 0.00015 0.00015 1.93944 A15 1.93858 -0.00001 0.00000 -0.00002 -0.00002 1.93855 A16 1.87958 0.00001 0.00000 -0.00006 -0.00006 1.87952 A17 1.87999 0.00001 0.00000 0.00022 0.00022 1.88021 A18 1.87531 0.00001 0.00000 0.00030 0.00030 1.87561 A19 1.92095 0.00000 0.00000 -0.00161 -0.00161 1.91934 A20 1.89545 -0.00003 0.00000 0.00222 0.00222 1.89767 A21 1.95623 0.00009 0.00000 0.00367 0.00366 1.95990 A22 1.85781 0.00000 0.00000 -0.00322 -0.00322 1.85459 A23 1.91059 -0.00005 0.00000 -0.00136 -0.00136 1.90923 A24 1.92019 -0.00001 0.00000 -0.00004 -0.00005 1.92014 A25 2.07173 -0.00016 0.00000 -0.00214 -0.00211 2.06961 A26 1.93483 -0.00001 0.00000 0.00085 0.00086 1.93569 A27 1.85501 0.00030 0.00000 0.01085 0.01084 1.86585 A28 1.93157 0.00009 0.00000 0.00453 0.00450 1.93607 A29 1.87321 -0.00011 0.00000 -0.01143 -0.01142 1.86179 A30 1.76952 -0.00010 0.00000 -0.00323 -0.00323 1.76629 A31 1.99827 0.00006 0.00000 0.00172 0.00162 1.99989 A32 2.11134 -0.00005 0.00000 0.00165 0.00115 2.11249 A33 1.91669 0.00005 0.00000 0.01020 0.01106 1.92775 A34 1.98124 -0.00006 0.00000 0.00426 0.00481 1.98605 A35 1.60602 -0.00013 0.00000 -0.01164 -0.01190 1.59412 A36 1.75669 0.00015 0.00000 -0.01137 -0.01190 1.74479 A37 1.88973 -0.00006 0.00000 0.00044 0.00137 1.89109 A38 1.94769 -0.00006 0.00000 -0.00108 -0.00192 1.94577 A39 1.95567 0.00019 0.00000 0.00155 0.00141 1.95707 A40 1.88801 0.00002 0.00000 0.00201 0.00198 1.88999 A41 1.88277 -0.00009 0.00000 -0.00545 -0.00583 1.87693 A42 1.89771 -0.00000 0.00000 0.00236 0.00285 1.90056 A43 1.22604 -0.00011 0.00000 0.06463 0.06441 1.29044 A44 2.08692 -0.00070 0.00000 -0.01281 -0.01281 2.07411 A45 1.95986 -0.00010 0.00000 -0.00370 -0.00369 1.95617 A46 1.89122 0.00011 0.00000 0.00200 0.00198 1.89321 A47 1.93955 0.00003 0.00000 0.00434 0.00433 1.94388 A48 1.88630 0.00003 0.00000 -0.00026 -0.00025 1.88605 A49 1.89515 -0.00005 0.00000 -0.00462 -0.00462 1.89054 A50 1.88982 -0.00001 0.00000 0.00238 0.00237 1.89219 A51 1.96975 0.00003 0.00000 0.00263 0.00262 1.97237 A52 1.92610 -0.00007 0.00000 0.00121 0.00121 1.92731 A53 1.91734 0.00000 0.00000 -0.00379 -0.00379 1.91356 A54 1.88203 0.00004 0.00000 -0.00012 -0.00013 1.88191 A55 1.88720 0.00000 0.00000 0.00265 0.00265 1.88984 A56 1.87865 -0.00001 0.00000 -0.00274 -0.00274 1.87591 A57 1.91783 0.00005 0.00000 0.00005 0.00005 1.91788 A58 1.97173 -0.00003 0.00000 -0.00238 -0.00238 1.96935 A59 1.91430 0.00006 0.00000 0.00426 0.00426 1.91856 A60 1.88858 -0.00002 0.00000 0.00034 0.00034 1.88891 A61 1.87891 -0.00004 0.00000 -0.00014 -0.00014 1.87877 A62 1.88996 -0.00003 0.00000 -0.00213 -0.00212 1.88784 A63 1.91282 0.00007 0.00000 0.00543 0.00543 1.91826 A64 1.92569 -0.00007 0.00000 -0.00274 -0.00274 1.92295 A65 1.97473 0.00001 0.00000 -0.00150 -0.00150 1.97322 A66 1.87818 -0.00001 0.00000 -0.00072 -0.00072 1.87746 A67 1.88859 -0.00003 0.00000 -0.00279 -0.00279 1.88580 A68 1.88093 0.00002 0.00000 0.00228 0.00228 1.88321 A69 0.73658 -0.00017 0.00000 0.02234 0.02183 0.75841 A70 2.89296 0.00082 0.00000 0.03031 0.03032 2.92328 A71 2.93314 -0.00013 0.00000 -0.01110 -0.01112 2.92202 D1 3.08599 0.00011 0.00000 0.03107 0.03107 3.11706 D2 -1.06720 0.00012 0.00000 0.03293 0.03293 -1.03427 D3 0.94996 0.00011 0.00000 0.03160 0.03160 0.98156 D4 -1.07786 0.00008 0.00000 0.03569 0.03569 -1.04217 D5 1.05213 0.00009 0.00000 0.03755 0.03755 1.08968 D6 3.06929 0.00008 0.00000 0.03622 0.03622 3.10551 D7 0.95551 0.00013 0.00000 0.03457 0.03457 0.99008 D8 3.08551 0.00014 0.00000 0.03643 0.03642 3.12193 D9 -1.18052 0.00013 0.00000 0.03510 0.03509 -1.14542 D10 -1.08434 -0.00000 0.00000 0.00710 0.00710 -1.07724 D11 0.94307 -0.00002 0.00000 0.00362 0.00361 0.94668 D12 3.06816 0.00000 0.00000 0.00747 0.00747 3.07563 D13 3.05527 0.00000 0.00000 0.00213 0.00213 3.05740 D14 -1.20051 -0.00001 0.00000 -0.00135 -0.00135 -1.20187 D15 0.92459 0.00001 0.00000 0.00250 0.00250 0.92709 D16 1.04567 -0.00003 0.00000 0.00395 0.00395 1.04962 D17 3.07307 -0.00005 0.00000 0.00047 0.00046 3.07354 D18 -1.08501 -0.00003 0.00000 0.00432 0.00432 -1.08069 D19 3.13199 -0.00000 0.00000 -0.00669 -0.00669 3.12530 D20 -1.05291 -0.00001 0.00000 -0.00704 -0.00704 -1.05995 D21 1.03368 -0.00000 0.00000 -0.00658 -0.00658 1.02710 D22 1.00285 -0.00001 0.00000 -0.00841 -0.00841 0.99444 D23 3.10114 -0.00001 0.00000 -0.00877 -0.00877 3.09237 D24 -1.09546 -0.00000 0.00000 -0.00830 -0.00830 -1.10376 D25 -1.01464 -0.00000 0.00000 -0.00777 -0.00777 -1.02241 D26 1.08365 -0.00001 0.00000 -0.00812 -0.00812 1.07553 D27 -3.11295 -0.00000 0.00000 -0.00766 -0.00766 -3.12061 D28 3.10030 0.00007 0.00000 0.08117 0.08117 -3.10172 D29 0.83595 0.00009 0.00000 0.07560 0.07561 0.91156 D30 -1.07263 0.00006 0.00000 0.07347 0.07346 -0.99917 D31 0.96371 0.00005 0.00000 0.08170 0.08170 1.04541 D32 -1.30064 0.00007 0.00000 0.07613 0.07614 -1.22449 D33 3.07397 0.00004 0.00000 0.07399 0.07399 -3.13523 D34 -1.07202 0.00008 0.00000 0.08642 0.08641 -0.98560 D35 2.94682 0.00010 0.00000 0.08085 0.08086 3.02768 D36 1.03824 0.00007 0.00000 0.07871 0.07870 1.11694 D37 -2.96058 0.00003 0.00000 -0.00616 -0.00610 -2.96668 D38 0.84943 0.00013 0.00000 -0.01937 -0.01958 0.82986 D39 -1.18300 -0.00008 0.00000 -0.01373 -0.01357 -1.19657 D40 -0.69474 -0.00004 0.00000 -0.00227 -0.00220 -0.69694 D41 3.11527 0.00007 0.00000 -0.01548 -0.01568 3.09959 D42 1.08283 -0.00014 0.00000 -0.00984 -0.00967 1.07316 D43 1.22163 -0.00017 0.00000 -0.00978 -0.00974 1.21189 D44 -1.25155 -0.00007 0.00000 -0.02299 -0.02322 -1.27477 D45 2.99921 -0.00028 0.00000 -0.01735 -0.01722 2.98199 D46 -1.59661 0.00005 0.00000 -0.09472 -0.09472 -1.69133 D47 0.70200 0.00008 0.00000 -0.09455 -0.09462 0.60738 D48 2.72267 -0.00003 0.00000 -0.09877 -0.09869 2.62398 D49 1.18784 -0.00018 0.00000 -0.11427 -0.11406 1.07378 D50 -3.01935 -0.00023 0.00000 -0.11216 -0.11190 -3.13125 D51 -0.88646 -0.00014 0.00000 -0.10876 -0.10858 -0.99505 D52 -1.29128 -0.00012 0.00000 -0.12649 -0.12634 -1.41762 D53 0.78471 -0.00017 0.00000 -0.12438 -0.12418 0.66053 D54 2.91760 -0.00008 0.00000 -0.12098 -0.12086 2.79674 D55 -2.98329 -0.00003 0.00000 -0.10927 -0.10868 -3.09197 D56 -0.90730 -0.00008 0.00000 -0.10716 -0.10652 -1.01382 D57 1.22559 0.00001 0.00000 -0.10376 -0.10320 1.12239 D58 1.79060 -0.00002 0.00000 0.01909 0.02002 1.81062 D59 -2.45093 -0.00000 0.00000 0.01832 0.01913 -2.43180 D60 -0.45451 -0.00007 0.00000 0.01869 0.02015 -0.43436 D61 -0.80726 -0.00007 0.00000 0.03012 0.03220 -0.77506 D62 -2.88567 -0.00005 0.00000 0.03215 0.03343 -2.85224 D63 1.35388 -0.00002 0.00000 0.03148 0.03275 1.38662 D64 0.68602 -0.00024 0.00000 -0.04943 -0.04869 0.63733 D65 0.96305 0.00026 0.00000 0.08131 0.08130 1.04435 D66 3.04524 0.00030 0.00000 0.08004 0.08003 3.12527 D67 -1.16362 0.00038 0.00000 0.08676 0.08677 -1.07685 D68 3.10485 0.00004 0.00000 -0.06499 -0.06500 3.03985 D69 -1.07131 0.00006 0.00000 -0.06250 -0.06250 -1.13381 D70 0.99743 0.00001 0.00000 -0.06746 -0.06746 0.92997 D71 1.01978 -0.00005 0.00000 -0.06505 -0.06505 0.95473 D72 3.12681 -0.00003 0.00000 -0.06256 -0.06256 3.06425 D73 -1.08764 -0.00008 0.00000 -0.06752 -0.06752 -1.15516 D74 -1.02656 -0.00003 0.00000 -0.06523 -0.06523 -1.09179 D75 1.08046 -0.00001 0.00000 -0.06274 -0.06273 1.01773 D76 -3.13398 -0.00006 0.00000 -0.06770 -0.06770 3.08151 D77 1.04819 -0.00002 0.00000 -0.04315 -0.04315 1.00504 D78 -3.12414 -0.00003 0.00000 -0.04428 -0.04428 3.11477 D79 -1.01401 -0.00004 0.00000 -0.04558 -0.04558 -1.05959 D80 -3.10709 -0.00006 0.00000 -0.04659 -0.04659 3.12951 D81 -0.99623 -0.00007 0.00000 -0.04772 -0.04772 -1.04395 D82 1.11390 -0.00009 0.00000 -0.04902 -0.04902 1.06488 D83 -1.05731 -0.00011 0.00000 -0.05091 -0.05091 -1.10822 D84 1.05355 -0.00012 0.00000 -0.05205 -0.05205 1.00150 D85 -3.11950 -0.00013 0.00000 -0.05334 -0.05334 3.11034 D86 -0.95632 -0.00011 0.00000 -0.04739 -0.04740 -1.00372 D87 1.10881 -0.00012 0.00000 -0.04661 -0.04662 1.06219 D88 -3.06566 -0.00013 0.00000 -0.04668 -0.04668 -3.11235 D89 -3.12025 0.00004 0.00000 -0.04242 -0.04242 3.12052 D90 -1.05512 0.00003 0.00000 -0.04164 -0.04164 -1.09676 D91 1.05360 0.00002 0.00000 -0.04171 -0.04170 1.01190 D92 1.11884 0.00003 0.00000 -0.04090 -0.04090 1.07795 D93 -3.09922 0.00003 0.00000 -0.04012 -0.04011 -3.13933 D94 -0.99050 0.00001 0.00000 -0.04019 -0.04018 -1.03068 Item Value Threshold Converged? Maximum Force 0.001274 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.380363 0.001800 NO RMS Displacement 0.097143 0.001200 NO Predicted change in Energy=-2.710891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231631 -0.099179 -0.213575 2 6 0 0.616818 -0.191533 1.267385 3 6 0 2.130956 -0.221446 1.501233 4 1 0 2.373156 -0.271051 2.569675 5 1 0 2.589079 -1.091818 1.014753 6 1 0 2.611234 0.675725 1.091098 7 1 0 0.182085 0.661876 1.808228 8 1 0 0.161719 -1.091260 1.707392 9 6 0 -1.284061 -0.103520 -0.452648 10 1 0 -1.720016 -1.047594 -0.087509 11 1 0 -1.738507 0.697983 0.147677 12 6 0 -1.639174 0.082395 -1.928683 13 6 0 -3.029713 0.149296 -2.299934 14 1 0 -3.214483 0.109668 -3.370806 15 6 0 -3.993929 1.033417 -1.548187 16 1 0 -3.659446 2.076392 -1.650633 17 1 0 -5.005457 0.956642 -1.952559 18 1 0 -4.020741 0.799271 -0.480251 19 1 0 -1.100381 -0.640187 -2.555229 20 1 0 0.645201 0.811966 -0.664702 21 1 0 0.684674 -0.943438 -0.756950 22 1 0 -1.114470 1.164985 -2.297740 23 8 0 -0.130558 2.173243 -2.703621 24 6 0 -0.526405 3.499558 -2.784011 25 6 0 -1.040855 4.038379 -1.422541 26 1 0 -1.262785 5.114907 -1.442627 27 1 0 -1.956740 3.511930 -1.123474 28 1 0 -0.288439 3.856896 -0.646500 29 6 0 0.697581 4.352932 -3.207437 30 1 0 1.093823 3.988548 -4.163338 31 1 0 0.455789 5.419587 -3.319601 32 1 0 1.495255 4.259743 -2.459464 33 6 0 -1.647866 3.692427 -3.840436 34 1 0 -1.302975 3.338848 -4.820285 35 1 0 -2.531051 3.101379 -3.567066 36 1 0 -1.962613 4.740444 -3.947913 37 35 0 -4.081534 -1.973003 -1.983328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533017 0.000000 3 C 2.561826 1.532382 0.000000 4 H 3.515985 2.187923 1.096672 0.000000 5 H 2.837549 2.182693 1.097308 1.771458 0.000000 6 H 2.822262 2.181951 1.097175 1.771794 1.769329 7 H 2.160867 1.099914 2.161620 2.500189 3.081990 8 H 2.163152 1.100105 2.162632 2.511320 2.524247 9 C 1.534436 2.565073 3.936229 4.747392 4.258075 10 H 2.173547 2.833615 4.246953 4.941427 4.448060 11 H 2.155785 2.755456 4.201215 4.869381 4.762689 12 C 2.544499 3.921656 5.105930 6.038124 5.284005 13 C 3.879561 5.112643 6.420189 7.285655 6.640658 14 H 4.678400 6.023488 7.240174 8.164311 7.372790 15 C 4.573764 5.539579 6.956138 7.694036 7.377078 16 H 4.683879 5.651968 6.981624 7.727469 7.495726 17 H 5.618355 6.579994 8.015296 8.740810 8.407027 18 H 4.354422 5.053996 6.543051 7.164465 7.035693 19 H 2.747779 4.214551 5.203054 6.202126 5.153723 20 H 1.097608 2.177332 2.822531 3.823604 3.197440 21 H 1.101489 2.160532 2.777120 3.790714 2.605323 22 H 2.784572 4.188987 5.185285 6.157716 5.457293 23 O 3.390488 4.681840 5.341327 6.328571 5.646535 24 C 4.486944 5.598653 6.266638 7.161487 6.724402 25 C 4.494464 5.279748 6.062586 6.794443 6.740604 26 H 5.561523 6.247830 6.975704 7.637223 7.707075 27 H 4.319374 5.104414 6.126699 6.833615 6.814028 28 H 4.013530 4.568613 5.205680 5.870930 5.960674 29 C 5.385315 6.378300 6.719455 7.587081 7.144925 30 H 5.749219 6.869742 7.133516 8.069346 7.406655 31 H 6.336752 7.249209 7.607094 8.410899 8.107771 32 H 5.063691 5.871534 6.014340 6.825763 6.473472 33 C 5.573410 6.804687 7.624390 8.542089 8.025806 34 H 5.949522 7.294444 8.026777 9.008707 8.296177 35 H 5.396469 6.642610 7.646119 8.548925 8.049329 36 H 6.494762 7.627398 8.430353 9.294780 8.908492 37 Br 5.024602 5.984587 7.335199 8.080191 7.366278 6 7 8 9 10 6 H 0.000000 7 H 2.532831 0.000000 8 H 3.082561 1.756152 0.000000 9 C 4.261889 2.801245 2.780590 0.000000 10 H 4.808188 3.183410 2.600866 1.102116 0.000000 11 H 4.450931 2.539174 3.040552 1.099690 1.761447 12 C 5.247579 4.197295 4.223946 1.529493 2.161789 13 C 6.602765 5.239788 5.270947 2.554150 2.835961 14 H 7.359891 6.218038 6.215228 3.505371 3.788499 15 C 7.121935 5.370536 5.690559 3.136275 3.410992 16 H 6.985728 5.359285 5.992634 3.439425 3.995502 17 H 8.207116 6.414125 6.654987 4.149996 4.276622 18 H 6.816707 4.787459 5.084571 2.881877 2.976322 19 H 5.366881 4.730734 4.468367 2.177750 2.576736 20 H 2.639447 2.520394 3.079425 2.145958 3.063555 21 H 3.122276 3.067535 2.523553 2.161939 2.498306 22 H 5.060086 4.335106 4.770785 2.245491 3.185485 23 O 4.915270 4.768517 5.495402 3.403101 4.443445 24 C 5.730208 5.444543 6.459243 4.357920 5.419633 25 C 5.564493 4.830551 6.128284 4.260889 5.301952 26 H 6.413589 5.699578 7.104108 5.311544 6.326281 27 H 5.815048 4.614353 5.804398 3.738180 4.681723 28 H 4.641897 4.056505 5.497972 4.088244 5.139641 29 C 5.971711 6.248722 7.354041 5.601404 6.689126 30 H 6.394250 6.896203 7.819127 6.014031 7.063483 31 H 6.826745 7.000383 8.230934 6.461517 7.550164 32 H 5.166922 5.734305 6.911892 5.548871 6.643190 33 C 7.180561 6.666360 7.545638 5.100850 6.046277 34 H 7.573487 7.301285 8.023824 5.561160 6.466372 35 H 7.350197 6.496620 7.255973 4.639608 5.475315 36 H 7.926769 7.373439 8.396668 6.011764 6.961534 37 Br 7.826941 6.284658 5.692458 3.696458 3.166587 11 12 13 14 15 11 H 0.000000 12 C 2.167968 0.000000 13 C 2.821183 1.440799 0.000000 14 H 3.860614 2.135899 1.087417 0.000000 15 C 2.841725 2.567896 1.508810 2.186958 0.000000 16 H 2.970512 2.852163 2.128816 2.650470 1.100078 17 H 3.892411 3.478037 2.162416 2.436468 1.092062 18 H 2.369208 2.878147 2.171601 3.079109 1.093632 19 H 3.082791 1.097717 2.100185 2.386813 3.491089 20 H 2.520916 2.710773 4.076532 4.765856 4.727697 21 H 3.063400 2.797420 4.167917 4.810894 5.140364 22 H 2.566627 1.258379 2.167898 2.583645 2.978325 23 O 3.590514 2.692228 3.558710 3.770155 4.190449 24 C 4.232352 3.694163 4.210123 4.365941 4.430895 25 C 3.756401 4.032861 4.455372 4.894401 4.215001 26 H 4.718538 5.069920 5.339879 5.707838 4.912113 27 H 3.095440 3.537078 3.720570 4.267061 3.236286 28 H 3.565409 4.208958 4.898441 5.479534 4.745074 29 C 5.527202 5.033201 5.690943 5.773753 5.981852 30 H 6.118395 5.265072 5.934280 5.851096 6.438714 31 H 6.255437 5.899927 6.400344 6.455134 6.494335 32 H 5.471795 5.249439 6.115273 6.343131 6.432010 33 C 4.987981 4.084997 4.103221 3.938401 4.222410 34 H 5.643093 4.367937 4.416677 4.022743 4.823160 35 H 4.494859 3.548803 3.251012 3.075050 3.239190 36 H 5.758956 5.087172 4.993313 4.831596 4.860759 37 Br 4.143081 3.192612 2.389711 2.648470 3.039010 16 17 18 19 20 16 H 0.000000 17 H 1.776723 0.000000 18 H 1.769567 1.778236 0.000000 19 H 3.840170 4.261771 3.860838 0.000000 20 H 4.593563 5.797366 4.669604 2.954640 0.000000 21 H 5.365578 6.116975 5.025388 2.551899 1.758270 22 H 2.779624 3.911820 3.447234 1.823498 2.426495 23 O 3.683913 5.080241 4.686651 2.979591 2.571394 24 C 3.622967 5.217244 4.980888 4.185603 3.617635 25 C 3.280006 5.049366 4.501050 4.814094 3.718447 26 H 3.875542 5.617722 5.211258 5.863903 4.770836 27 H 2.288640 4.063441 3.468769 4.474746 3.777616 28 H 3.942355 5.689246 4.827710 4.952398 3.184904 29 C 5.156545 6.755305 6.506044 5.346894 4.359666 30 H 5.706452 7.161091 7.063667 5.368960 4.746829 31 H 5.558558 7.184142 7.031966 6.302919 5.321140 32 H 5.656163 7.309357 6.805760 5.545792 3.978810 33 C 3.384266 4.724618 5.029088 4.552256 4.862149 34 H 4.146498 5.254249 5.715908 4.583038 5.239216 35 H 2.448794 3.650920 4.128838 4.131578 4.873777 36 H 3.905625 5.249523 5.638565 5.624429 5.745704 37 Br 4.084904 3.072035 3.154114 3.315229 5.642416 21 22 23 24 25 21 H 0.000000 22 H 3.171183 0.000000 23 O 3.764018 1.466085 0.000000 24 C 5.031491 2.456116 1.386459 0.000000 25 C 5.314035 3.004627 2.438963 1.551962 0.000000 26 H 6.400492 4.044143 3.394912 2.225066 1.099349 27 H 5.192468 2.756169 2.761139 2.191665 1.097923 28 H 4.899220 3.264246 2.662961 2.180200 1.096041 29 C 5.835802 3.778106 2.385517 1.551025 2.511365 30 H 6.007942 4.040980 2.631580 2.183299 3.474378 31 H 6.863502 4.648822 3.355888 2.222178 2.783256 32 H 5.534319 4.051462 2.656382 2.184107 2.748830 33 C 6.036545 3.008717 2.429504 1.552709 2.516815 34 H 6.228917 3.335333 2.685789 2.185246 3.478895 35 H 5.882022 2.714315 2.714653 2.188681 2.774462 36 H 7.035403 4.028191 3.390459 2.226468 2.778495 37 Br 5.027996 4.330045 5.772381 6.574873 6.759950 26 27 28 29 30 26 H 0.000000 27 H 1.775660 0.000000 28 H 1.779258 1.769105 0.000000 29 C 2.745577 3.477874 2.788671 0.000000 30 H 3.771545 4.332883 3.781023 1.097055 0.000000 31 H 2.563075 3.779210 3.184548 1.099453 1.779566 32 H 3.061380 3.776290 2.575013 1.097467 1.771407 33 C 2.814467 2.740413 3.475099 2.517554 2.776475 34 H 3.816356 3.758162 4.326446 2.762583 2.568721 35 H 3.189990 2.543527 3.758965 3.481348 3.779196 36 H 2.628010 3.080055 3.805633 2.788387 3.154926 37 Br 7.646972 5.944627 7.082542 8.022209 8.190046 31 32 33 34 35 31 H 0.000000 32 H 1.779203 0.000000 33 C 2.771230 3.479676 0.000000 34 H 3.110430 3.775131 1.097303 0.000000 35 H 3.789002 4.333559 1.097307 1.770627 0.000000 36 H 2.589340 3.795183 1.099526 1.777816 1.776148 37 Br 8.776293 8.377017 6.439618 6.632079 5.537290 36 37 36 H 0.000000 37 Br 7.308885 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581299 2.356668 -0.315486 2 6 0 -0.708314 3.638754 0.515335 3 6 0 -1.642947 4.679168 -0.110918 4 1 0 -1.724935 5.576145 0.514702 5 1 0 -1.280487 4.993070 -1.097921 6 1 0 -2.652904 4.272047 -0.245205 7 1 0 -1.070884 3.383243 1.521848 8 1 0 0.288518 4.082001 0.657073 9 6 0 0.380527 1.327002 0.292110 10 1 0 1.396899 1.749325 0.349476 11 1 0 0.072387 1.124305 1.328104 12 6 0 0.416502 0.023888 -0.507857 13 6 0 1.239476 -1.056996 -0.027957 14 1 0 1.353475 -1.883108 -0.725825 15 6 0 1.197520 -1.483620 1.418674 16 1 0 0.178101 -1.826918 1.649112 17 1 0 1.888452 -2.306660 1.613145 18 1 0 1.429059 -0.658744 2.098379 19 1 0 0.609281 0.221641 -1.570266 20 1 0 -1.560805 1.876927 -0.438605 21 1 0 -0.237526 2.616834 -1.329100 22 1 0 -0.763202 -0.412001 -0.550494 23 8 0 -2.179571 -0.577581 -0.890918 24 6 0 -2.950882 -1.449399 -0.137738 25 6 0 -2.994181 -1.044956 1.359973 26 1 0 -3.682123 -1.664627 1.952689 27 1 0 -1.995513 -1.128428 1.808449 28 1 0 -3.309228 0.000951 1.450136 29 6 0 -4.401605 -1.420873 -0.685705 30 1 0 -4.404264 -1.690991 -1.748983 31 1 0 -5.072234 -2.110973 -0.153902 32 1 0 -4.814374 -0.407706 -0.598821 33 6 0 -2.418338 -2.904675 -0.235085 34 1 0 -2.397349 -3.225473 -1.284238 35 1 0 -1.391605 -2.958419 0.148341 36 1 0 -3.027965 -3.624977 0.329252 37 35 0 3.553915 -0.496188 -0.226916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4927862 0.2648160 0.1867390 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1131.3952854604 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999937 0.005001 0.000549 -0.010047 Ang= 1.29 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= 20782272. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 663. Iteration 1 A*A^-1 deviation from orthogonality is 5.49D-15 for 1778 765. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 663. Iteration 1 A^-1*A deviation from orthogonality is 7.73D-15 for 1689 1665. Error on total polarization charges = 0.01002 SCF Done: E(RB3LYP) = -3080.64327998 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0068 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 0.000038224 -0.000299712 -0.000000769 2 6 -0.000048745 0.000028138 0.000094493 3 6 0.000040628 0.000014866 -0.000006138 4 1 0.000026355 -0.000045228 -0.000022014 5 1 0.000039687 0.000010496 -0.000052206 6 1 0.000029127 0.000027611 0.000002275 7 1 -0.000002373 0.000035339 -0.000041718 8 1 0.000060568 -0.000002807 0.000023665 9 6 0.000230113 0.000473228 0.000016497 10 1 -0.000328991 0.000240585 -0.000071640 11 1 0.000161260 0.000053470 -0.000087259 12 6 -0.000938607 0.000053959 0.000116547 13 6 -0.000207961 0.000172793 0.000484389 14 1 0.000111157 0.000187231 0.000002654 15 6 0.000961512 -0.000135588 0.000172337 16 1 -0.000256031 0.000177674 -0.000309162 17 1 -0.000160579 -0.000178211 0.000438827 18 1 -0.000171899 -0.000055871 -0.000719354 19 1 0.000004986 0.000097486 -0.000176568 20 1 0.000103338 -0.000045150 0.000102373 21 1 -0.000048960 -0.000046367 0.000061558 22 1 0.000300868 0.000213262 -0.000830021 23 8 -0.000544005 -0.000093969 0.000972341 24 6 -0.000569179 -0.000239157 0.000300885 25 6 -0.000347971 -0.000641582 0.000083859 26 1 -0.000255020 -0.000034311 -0.000069313 27 1 0.000189825 0.000183695 0.000074527 28 1 0.000634069 0.000349846 0.000342124 29 6 0.000234356 -0.000083861 0.000069100 30 1 -0.000094489 -0.000209218 -0.000183300 31 1 -0.000025226 0.000030814 0.000041906 32 1 -0.000189587 -0.000025907 -0.000105898 33 6 0.000435583 -0.000081738 -0.000575022 34 1 0.000095996 -0.000232507 -0.000170235 35 1 -0.000055945 0.000305334 -0.000084702 36 1 -0.000007228 0.000018106 0.000107453 37 35 0.000555144 -0.000222750 -0.000002489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972341 RMS 0.000285826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001834410 RMS 0.000293786 Search for a saddle point. Step number 76 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 22 23 24 26 29 32 33 34 35 36 39 42 43 45 47 48 49 50 51 52 53 54 59 60 61 62 63 64 66 67 68 69 70 71 72 73 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 --- -0.02956 -0.00098 0.00146 0.00213 0.00296 Eigenvalues --- 0.00339 0.00415 0.00475 0.00632 0.00813 Eigenvalues --- 0.00966 0.01532 0.01778 0.02696 0.02838 Eigenvalues --- 0.03305 0.03397 0.03665 0.03834 0.03989 Eigenvalues --- 0.04024 0.04149 0.04178 0.04490 0.04542 Eigenvalues --- 0.04586 0.04621 0.04685 0.04720 0.04725 Eigenvalues --- 0.04852 0.04876 0.04912 0.05347 0.06007 Eigenvalues --- 0.06375 0.06654 0.06876 0.07021 0.07236 Eigenvalues --- 0.07498 0.07606 0.07784 0.08779 0.09804 Eigenvalues --- 0.10105 0.11417 0.11508 0.11768 0.11984 Eigenvalues --- 0.12308 0.12351 0.12492 0.12517 0.12917 Eigenvalues --- 0.13340 0.13607 0.13650 0.14250 0.14469 Eigenvalues --- 0.14602 0.15256 0.16129 0.16375 0.17479 Eigenvalues --- 0.17741 0.18013 0.18772 0.20262 0.22118 Eigenvalues --- 0.22917 0.24331 0.24557 0.25755 0.27895 Eigenvalues --- 0.28465 0.29565 0.31407 0.31951 0.32306 Eigenvalues --- 0.32472 0.32573 0.32699 0.32751 0.32923 Eigenvalues --- 0.33037 0.33094 0.33216 0.33283 0.33332 Eigenvalues --- 0.33449 0.33494 0.33607 0.33652 0.33861 Eigenvalues --- 0.33915 0.33990 0.34068 0.34246 0.34324 Eigenvalues --- 0.34482 0.38416 0.44266 0.63747 1.48950 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A36 R14 1 0.71047 -0.39992 -0.39984 0.11384 0.10356 A71 D62 D40 D61 D42 1 0.09956 0.09378 -0.09143 0.09018 -0.08622 RFO step: Lambda0=2.668203774D-06 Lambda=-1.00375167D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16585486 RMS(Int)= 0.01118766 Iteration 2 RMS(Cart)= 0.01739052 RMS(Int)= 0.00011443 Iteration 3 RMS(Cart)= 0.00018247 RMS(Int)= 0.00006626 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89698 -0.00000 0.00000 0.00034 0.00034 2.89732 R2 2.89966 0.00022 0.00000 -0.00053 -0.00053 2.89913 R3 2.07418 -0.00004 0.00000 0.00101 0.00101 2.07519 R4 2.08151 -0.00001 0.00000 0.00027 0.00027 2.08178 R5 2.89578 0.00010 0.00000 -0.00031 -0.00030 2.89548 R6 2.07854 -0.00001 0.00000 -0.00068 -0.00068 2.07786 R7 2.07890 -0.00001 0.00000 0.00033 0.00033 2.07922 R8 2.07241 -0.00002 0.00000 -0.00021 -0.00021 2.07220 R9 2.07361 0.00005 0.00000 0.00004 0.00004 2.07365 R10 2.07336 0.00003 0.00000 0.00020 0.00020 2.07356 R11 2.08270 -0.00010 0.00000 -0.00042 -0.00042 2.08227 R12 2.07811 -0.00008 0.00000 -0.00032 -0.00032 2.07780 R13 2.89032 -0.00003 0.00000 0.00053 0.00052 2.89085 R14 2.72272 -0.00081 0.00000 -0.00331 -0.00331 2.71941 R15 2.07438 0.00004 0.00000 -0.00020 -0.00020 2.07418 R16 2.37799 -0.00050 0.00000 -0.01123 -0.01124 2.36676 R17 2.05492 -0.00002 0.00000 0.00055 0.00055 2.05547 R18 2.85124 -0.00065 0.00000 0.00783 0.00784 2.85908 R19 4.51590 -0.00009 0.00000 -0.01191 -0.01178 4.50412 R20 2.07885 0.00012 0.00000 0.00028 0.00028 2.07913 R21 2.06370 -0.00000 0.00000 0.00020 0.00020 2.06390 R22 2.06666 -0.00056 0.00000 -0.00214 -0.00207 2.06459 R23 5.96041 0.00003 0.00000 0.06553 0.06540 6.02581 R24 2.77050 -0.00105 0.00000 -0.00015 -0.00015 2.77035 R25 2.62003 -0.00057 0.00000 -0.00266 -0.00266 2.61737 R26 2.93278 0.00029 0.00000 0.00454 0.00454 2.93732 R27 2.93101 -0.00016 0.00000 0.00076 0.00076 2.93177 R28 2.93420 0.00013 0.00000 0.00250 0.00250 2.93670 R29 2.07747 0.00002 0.00000 0.00065 0.00065 2.07812 R30 2.07477 -0.00022 0.00000 0.00060 0.00060 2.07537 R31 2.07122 0.00063 0.00000 0.00182 0.00182 2.07304 R32 2.07313 0.00018 0.00000 0.00145 0.00145 2.07458 R33 2.07767 0.00004 0.00000 -0.00008 -0.00008 2.07759 R34 2.07391 -0.00020 0.00000 -0.00265 -0.00265 2.07126 R35 2.07360 0.00024 0.00000 0.00131 0.00131 2.07491 R36 2.07361 -0.00015 0.00000 -0.00197 -0.00197 2.07164 R37 2.07780 0.00002 0.00000 -0.00010 -0.00010 2.07771 A1 1.98072 0.00045 0.00000 0.00106 0.00107 1.98179 A2 1.93092 -0.00020 0.00000 -0.00483 -0.00485 1.92607 A3 1.90397 -0.00016 0.00000 -0.00441 -0.00443 1.89954 A4 1.88652 -0.00002 0.00000 0.00994 0.00994 1.89646 A5 1.90419 -0.00018 0.00000 -0.00303 -0.00304 1.90115 A6 1.85306 0.00009 0.00000 0.00137 0.00136 1.85442 A7 1.97890 -0.00025 0.00000 -0.00168 -0.00169 1.97721 A8 1.90600 0.00007 0.00000 0.00175 0.00175 1.90776 A9 1.90892 0.00008 0.00000 -0.00340 -0.00340 1.90552 A10 1.90778 0.00009 0.00000 0.00332 0.00333 1.91111 A11 1.90896 0.00003 0.00000 -0.00132 -0.00133 1.90764 A12 1.84875 -0.00002 0.00000 0.00155 0.00155 1.85030 A13 1.94742 0.00005 0.00000 0.00035 0.00034 1.94776 A14 1.93944 -0.00001 0.00000 -0.00235 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1.92731 0.00027 0.00000 0.00124 0.00123 1.92854 A53 1.91356 0.00000 0.00000 -0.00572 -0.00571 1.90784 A54 1.88191 -0.00016 0.00000 -0.00219 -0.00220 1.87971 A55 1.88984 -0.00007 0.00000 0.00005 0.00006 1.88991 A56 1.87591 0.00005 0.00000 0.00032 0.00032 1.87623 A57 1.91788 -0.00028 0.00000 -0.00528 -0.00528 1.91259 A58 1.96935 0.00003 0.00000 -0.00403 -0.00404 1.96531 A59 1.91856 -0.00006 0.00000 0.00828 0.00829 1.92685 A60 1.88891 0.00014 0.00000 0.00120 0.00118 1.89010 A61 1.87877 0.00015 0.00000 0.00246 0.00247 1.88124 A62 1.88784 0.00003 0.00000 -0.00240 -0.00240 1.88544 A63 1.91826 -0.00009 0.00000 0.00626 0.00619 1.92445 A64 1.92295 0.00030 0.00000 0.01265 0.01261 1.93556 A65 1.97322 -0.00018 0.00000 -0.01350 -0.01347 1.95975 A66 1.87746 -0.00004 0.00000 0.00308 0.00296 1.88042 A67 1.88580 0.00015 0.00000 -0.00359 -0.00359 1.88221 A68 1.88321 -0.00015 0.00000 -0.00461 -0.00457 1.87864 A69 0.75841 -0.00028 0.00000 -0.00938 -0.00944 0.74897 A70 2.92328 -0.00183 0.00000 -0.02493 -0.02488 2.89840 A71 2.92202 0.00022 0.00000 0.02172 0.02157 2.94359 D1 3.11706 -0.00008 0.00000 -0.17338 -0.17337 2.94369 D2 -1.03427 -0.00008 0.00000 -0.16897 -0.16897 -1.20324 D3 0.98156 -0.00001 0.00000 -0.16802 -0.16802 0.81354 D4 -1.04217 0.00006 0.00000 -0.16328 -0.16328 -1.20545 D5 1.08968 0.00007 0.00000 -0.15887 -0.15888 0.93080 D6 3.10551 0.00013 0.00000 -0.15792 -0.15793 2.94758 D7 0.99008 -0.00004 0.00000 -0.16700 -0.16700 0.82308 D8 3.12193 -0.00003 0.00000 -0.16260 -0.16259 2.95934 D9 -1.14542 0.00003 0.00000 -0.16165 -0.16165 -1.30707 D10 -1.07724 -0.00005 0.00000 -0.04100 -0.04099 -1.11822 D11 0.94668 0.00002 0.00000 -0.03961 -0.03961 0.90707 D12 3.07563 0.00015 0.00000 -0.03156 -0.03155 3.04408 D13 3.05740 -0.00008 0.00000 -0.04280 -0.04280 3.01460 D14 -1.20187 -0.00001 0.00000 -0.04141 -0.04143 -1.24329 D15 0.92709 0.00011 0.00000 -0.03336 -0.03336 0.89372 D16 1.04962 -0.00008 0.00000 -0.04814 -0.04814 1.00148 D17 3.07354 -0.00001 0.00000 -0.04676 -0.04676 3.02678 D18 -1.08069 0.00012 0.00000 -0.03870 -0.03870 -1.11939 D19 3.12530 0.00005 0.00000 -0.02999 -0.02999 3.09531 D20 -1.05995 0.00005 0.00000 -0.03094 -0.03094 -1.09089 D21 1.02710 0.00002 0.00000 -0.03113 -0.03113 0.99596 D22 0.99444 0.00006 0.00000 -0.03352 -0.03352 0.96092 D23 3.09237 0.00006 0.00000 -0.03447 -0.03447 3.05790 D24 -1.10376 0.00003 0.00000 -0.03467 -0.03467 -1.13843 D25 -1.02241 0.00001 0.00000 -0.03649 -0.03649 -1.05890 D26 1.07553 0.00001 0.00000 -0.03745 -0.03745 1.03808 D27 -3.12061 -0.00002 0.00000 -0.03764 -0.03764 3.12494 D28 -3.10172 -0.00072 0.00000 -0.09549 -0.09556 3.08591 D29 0.91156 -0.00037 0.00000 -0.09305 -0.09303 0.81853 D30 -0.99917 -0.00005 0.00000 -0.08616 -0.08613 -1.08530 D31 1.04541 -0.00062 0.00000 -0.08632 -0.08639 0.95902 D32 -1.22449 -0.00026 0.00000 -0.08388 -0.08387 -1.30836 D33 -3.13523 0.00006 0.00000 -0.07699 -0.07696 3.07100 D34 -0.98560 -0.00051 0.00000 -0.08666 -0.08672 -1.07232 D35 3.02768 -0.00015 0.00000 -0.08422 -0.08419 2.94348 D36 1.11694 0.00017 0.00000 -0.07733 -0.07729 1.03966 D37 -2.96668 0.00010 0.00000 -0.00381 -0.00379 -2.97047 D38 0.82986 -0.00015 0.00000 -0.01268 -0.01267 0.81719 D39 -1.19657 -0.00027 0.00000 -0.01087 -0.01090 -1.20748 D40 -0.69694 0.00005 0.00000 -0.00258 -0.00251 -0.69945 D41 3.09959 -0.00020 0.00000 -0.01145 -0.01139 3.08820 D42 1.07316 -0.00032 0.00000 -0.00964 -0.00962 1.06354 D43 1.21189 0.00026 0.00000 0.00825 0.00822 1.22011 D44 -1.27477 0.00001 0.00000 -0.00062 -0.00066 -1.27543 D45 2.98199 -0.00011 0.00000 0.00119 0.00111 2.98310 D46 -1.69133 -0.00023 0.00000 -0.15643 -0.15625 -1.84758 D47 0.60738 -0.00022 0.00000 -0.16651 -0.16700 0.44038 D48 2.62398 -0.00019 0.00000 -0.15838 -0.15807 2.46591 D49 1.07378 0.00054 0.00000 0.05282 0.05286 1.12664 D50 -3.13125 0.00063 0.00000 0.04896 0.04899 -3.08227 D51 -0.99505 0.00035 0.00000 0.04900 0.04902 -0.94602 D52 -1.41762 0.00024 0.00000 0.04329 0.04333 -1.37429 D53 0.66053 0.00033 0.00000 0.03943 0.03946 0.69999 D54 2.79674 0.00005 0.00000 0.03947 0.03949 2.83623 D55 -3.09197 -0.00013 0.00000 0.03364 0.03373 -3.05824 D56 -1.01382 -0.00004 0.00000 0.02979 0.02985 -0.98397 D57 1.12239 -0.00033 0.00000 0.02982 0.02989 1.15228 D58 1.81062 0.00030 0.00000 -0.01027 -0.01027 1.80035 D59 -2.43180 0.00013 0.00000 -0.00997 -0.00993 -2.44173 D60 -0.43436 0.00002 0.00000 -0.00642 -0.00634 -0.44069 D61 -0.77506 0.00035 0.00000 -0.00373 -0.00346 -0.77852 D62 -2.85224 0.00008 0.00000 -0.00234 -0.00218 -2.85442 D63 1.38662 0.00024 0.00000 -0.00226 -0.00208 1.38454 D64 0.63733 -0.00014 0.00000 0.01535 0.01543 0.65276 D65 1.04435 0.00023 0.00000 0.17334 0.17331 1.21766 D66 3.12527 0.00020 0.00000 0.17381 0.17373 -2.98419 D67 -1.07685 -0.00041 0.00000 0.17118 0.17129 -0.90556 D68 3.03985 0.00000 0.00000 -0.08839 -0.08840 2.95145 D69 -1.13381 -0.00007 0.00000 -0.08613 -0.08612 -1.21994 D70 0.92997 0.00015 0.00000 -0.08850 -0.08850 0.84147 D71 0.95473 0.00009 0.00000 -0.09001 -0.09003 0.86470 D72 3.06425 0.00002 0.00000 -0.08774 -0.08775 2.97650 D73 -1.15516 0.00024 0.00000 -0.09012 -0.09013 -1.24528 D74 -1.09179 0.00033 0.00000 -0.07425 -0.07425 -1.16604 D75 1.01773 0.00026 0.00000 -0.07199 -0.07197 0.94576 D76 3.08151 0.00048 0.00000 -0.07436 -0.07435 3.00716 D77 1.00504 -0.00005 0.00000 -0.01051 -0.01053 0.99451 D78 3.11477 -0.00005 0.00000 -0.01542 -0.01542 3.09934 D79 -1.05959 -0.00003 0.00000 -0.01535 -0.01536 -1.07494 D80 3.12951 -0.00017 0.00000 -0.02353 -0.02354 3.10596 D81 -1.04395 -0.00017 0.00000 -0.02844 -0.02843 -1.07238 D82 1.06488 -0.00015 0.00000 -0.02837 -0.02837 1.03651 D83 -1.10822 0.00025 0.00000 -0.02958 -0.02958 -1.13780 D84 1.00150 0.00025 0.00000 -0.03448 -0.03447 0.96704 D85 3.11034 0.00027 0.00000 -0.03441 -0.03440 3.07593 D86 -1.00372 0.00024 0.00000 0.00601 0.00600 -0.99772 D87 1.06219 0.00032 0.00000 0.02135 0.02142 1.08361 D88 -3.11235 0.00023 0.00000 0.01527 0.01529 -3.09706 D89 3.12052 -0.00002 0.00000 0.01388 0.01386 3.13438 D90 -1.09676 0.00006 0.00000 0.02922 0.02927 -1.06748 D91 1.01190 -0.00003 0.00000 0.02315 0.02314 1.03503 D92 1.07795 -0.00012 0.00000 0.01657 0.01650 1.09445 D93 -3.13933 -0.00003 0.00000 0.03191 0.03192 -3.10741 D94 -1.03068 -0.00013 0.00000 0.02583 0.02578 -1.00489 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.937914 0.001800 NO RMS Displacement 0.166491 0.001200 NO Predicted change in Energy=-5.489095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269443 -0.119173 -0.178798 2 6 0 0.632367 -0.176650 1.309715 3 6 0 2.101690 -0.530625 1.561696 4 1 0 2.342099 -0.518369 2.631511 5 1 0 2.336092 -1.531756 1.178388 6 1 0 2.771615 0.179402 1.060610 7 1 0 0.402655 0.791533 1.777559 8 1 0 -0.010773 -0.915854 1.810276 9 6 0 -1.240432 -0.040176 -0.438935 10 1 0 -1.727984 -0.960924 -0.080212 11 1 0 -1.663169 0.784100 0.153357 12 6 0 -1.564883 0.153293 -1.921331 13 6 0 -2.946949 0.174635 -2.321701 14 1 0 -3.110888 0.146881 -3.396626 15 6 0 -3.964872 1.002235 -1.568074 16 1 0 -3.698923 2.063525 -1.683983 17 1 0 -4.972694 0.859747 -1.964081 18 1 0 -3.967774 0.771489 -0.500187 19 1 0 -0.989143 -0.540235 -2.547663 20 1 0 0.753915 0.742474 -0.657101 21 1 0 0.671627 -1.015188 -0.677798 22 1 0 -1.054710 1.251736 -2.240292 23 8 0 -0.075093 2.295507 -2.556617 24 6 0 -0.558312 3.575736 -2.770815 25 6 0 -1.084291 4.204469 -1.450178 26 1 0 -1.299524 5.279584 -1.534575 27 1 0 -2.006574 3.703722 -1.126487 28 1 0 -0.337542 4.064055 -0.658933 29 6 0 0.594561 4.463514 -3.309016 30 1 0 1.006127 4.017496 -4.223835 31 1 0 0.266730 5.486880 -3.541298 32 1 0 1.404462 4.525584 -2.573106 33 6 0 -1.705114 3.611578 -3.818946 34 1 0 -1.364942 3.180354 -4.769696 35 1 0 -2.566630 3.026702 -3.476153 36 1 0 -2.055228 4.634423 -4.019084 37 35 0 -3.870140 -2.007298 -2.061199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533196 0.000000 3 C 2.560419 1.532222 0.000000 4 H 3.514697 2.187944 1.096563 0.000000 5 H 2.847522 2.180880 1.097330 1.771597 0.000000 6 H 2.808228 2.182936 1.097281 1.771750 1.769637 7 H 2.162051 1.099556 2.163658 2.491288 3.081372 8 H 2.160935 1.100278 2.161641 2.523574 2.507268 9 C 1.534156 2.565887 3.925919 4.742450 4.199055 10 H 2.169787 2.849252 4.188964 4.910689 4.292625 11 H 2.158986 2.744029 4.229195 4.886701 4.733706 12 C 2.544682 3.921279 5.103232 6.036887 5.259776 13 C 3.876020 5.110977 6.408348 7.279326 6.562995 14 H 4.674595 6.022149 7.225991 8.155738 7.308773 15 C 4.595330 5.550319 6.996306 7.728300 7.325729 16 H 4.772597 5.721948 7.135206 7.860255 7.585553 17 H 5.623657 6.573323 8.025656 8.747849 8.307391 18 H 4.341725 5.033489 6.541044 7.161408 6.918184 19 H 2.715299 4.200102 5.142001 6.158043 5.091537 20 H 1.098144 2.174380 2.891425 3.863550 3.323315 21 H 1.101633 2.157521 2.700966 3.740165 2.546117 22 H 2.807584 4.181993 5.253074 6.197261 5.561720 23 O 3.406378 4.643338 5.448478 6.377883 5.866176 24 C 4.588690 5.669995 6.535171 7.372869 7.075327 25 C 4.705623 5.455101 6.453137 7.120781 7.177232 26 H 5.783284 6.449239 7.410377 8.014609 8.183656 27 H 4.548944 5.287379 6.483352 7.131588 7.182021 28 H 4.254216 4.774922 5.656158 6.245486 6.468165 29 C 5.559225 6.547154 7.136995 7.947509 7.688497 30 H 5.832415 6.953470 7.440298 8.327945 7.857927 31 H 6.537144 7.466030 8.100494 8.858541 8.707408 32 H 5.347406 6.146824 6.568712 7.308123 7.185612 33 C 5.573873 6.790998 7.784659 8.662839 8.231560 34 H 5.885103 7.226200 8.116368 9.066453 8.442827 35 H 5.367717 6.587836 7.734838 8.600390 8.153586 36 H 6.538238 7.665878 8.666187 9.493058 9.182547 37 Br 4.923880 5.914973 7.139236 7.926560 7.017006 6 7 8 9 10 6 H 0.000000 7 H 2.549645 0.000000 8 H 3.082737 1.757033 0.000000 9 C 4.288749 2.881722 2.708841 0.000000 10 H 4.779980 3.325965 2.554367 1.101891 0.000000 11 H 4.566846 2.627874 2.892342 1.099522 1.761779 12 C 5.262876 4.237964 4.181294 1.529770 2.158194 13 C 6.643946 5.329572 5.184933 2.550128 2.792784 14 H 7.380505 6.287508 6.152394 3.504502 3.760088 15 C 7.277863 5.505719 5.543213 3.127962 3.327370 16 H 7.276714 5.515721 5.889737 3.466970 3.950187 17 H 8.341819 6.549726 6.482221 4.131067 4.170366 18 H 6.943055 4.928406 4.882952 2.846216 2.862568 19 H 5.261256 4.734791 4.482179 2.181728 2.609823 20 H 2.709002 2.460357 3.069649 2.153498 3.064993 21 H 2.976417 3.060288 2.581869 2.159553 2.473496 22 H 5.165909 4.298700 4.711194 2.224504 3.164665 23 O 5.066160 4.612512 5.420953 3.361252 4.412366 24 C 6.107644 5.418759 6.438989 4.356349 5.402662 25 C 6.113365 4.927213 6.164472 4.366235 5.382605 26 H 7.022893 5.831831 7.157679 5.431738 6.422047 27 H 6.327346 4.766415 5.826515 3.882844 4.788656 28 H 5.264429 4.146538 5.568057 4.208126 5.245823 29 C 6.495137 6.276425 7.450582 5.646928 6.726360 30 H 6.765595 6.840157 7.860186 5.986419 7.030622 31 H 7.457971 7.096126 8.349333 6.514948 7.584997 32 H 5.827718 5.820227 7.129248 5.691777 6.791797 33 C 7.458619 6.611824 7.420012 4.997571 5.906474 34 H 7.753018 7.190091 7.868210 5.398409 6.266837 35 H 7.562155 6.435380 7.072657 4.515445 5.304423 36 H 8.303548 7.376317 8.304626 5.944177 6.850526 37 Br 7.657693 6.389546 5.574431 3.662878 3.099684 11 12 13 14 15 11 H 0.000000 12 C 2.170692 0.000000 13 C 2.854023 1.439048 0.000000 14 H 3.886427 2.136977 1.087709 0.000000 15 C 2.882488 2.570105 1.512958 2.191922 0.000000 16 H 3.026060 2.873925 2.130741 2.636751 1.100228 17 H 3.929659 3.480529 2.168159 2.454930 1.092168 18 H 2.395513 2.859318 2.171688 3.084436 1.092535 19 H 3.082804 1.097611 2.096450 2.386351 3.491958 20 H 2.549680 2.705962 4.097527 4.774561 4.812930 21 H 3.062602 2.813129 4.148757 4.801026 5.134170 22 H 2.513655 1.252433 2.178840 2.604934 2.997194 23 O 3.485728 2.685544 3.577827 3.812907 4.216652 24 C 4.191029 3.667141 4.180284 4.320223 4.435555 25 C 3.821694 4.106699 4.524225 4.935562 4.308822 26 H 4.815675 5.147704 5.421631 5.752644 5.039932 27 H 3.206262 3.665025 3.842824 4.361669 3.365704 28 H 3.629766 4.288831 4.970049 5.525456 4.833094 29 C 5.533846 5.016659 5.649032 5.689582 5.983290 30 H 6.061337 5.181089 5.832025 5.711020 6.391847 31 H 6.284197 5.867389 6.327330 6.320192 6.473956 32 H 5.553618 5.325294 6.158632 6.343471 6.500295 33 C 4.876021 3.947194 3.949237 3.762802 4.120874 34 H 5.483377 4.161281 4.186858 3.759735 4.664143 35 H 4.361060 3.417228 3.100273 2.931878 3.113569 36 H 5.691042 4.972075 4.854481 4.651871 4.779852 37 Br 4.191287 3.162583 2.383479 2.645811 3.051137 16 17 18 19 20 16 H 0.000000 17 H 1.774833 0.000000 18 H 1.772854 1.777819 0.000000 19 H 3.855958 4.262534 3.845129 0.000000 20 H 4.756829 5.875032 4.724384 2.873642 0.000000 21 H 5.439907 6.085085 4.974716 2.545610 1.759709 22 H 2.821408 3.947221 3.427032 1.819323 2.457023 23 O 3.734628 5.137996 4.658809 2.979430 2.589851 24 C 3.651222 5.245397 4.964271 4.144469 3.770557 25 C 3.387418 5.154701 4.582828 4.870908 3.999173 26 H 4.015279 5.762952 5.339704 5.915487 5.056871 27 H 2.421795 4.193761 3.582813 4.589779 4.075489 28 H 4.043727 5.784085 4.903547 5.019100 3.496309 29 C 5.180220 6.766854 6.506571 5.303327 4.572110 30 H 5.692657 7.129108 7.010122 5.250102 4.848812 31 H 5.558361 7.165859 7.029530 6.236237 5.573629 32 H 5.735574 7.380881 6.873947 5.602903 4.290247 33 C 3.306026 4.657271 4.919339 4.400719 4.927053 34 H 4.026959 5.125678 5.550322 4.349879 5.229365 35 H 2.328447 3.573682 3.988178 4.009189 4.918411 36 H 3.842387 5.194499 5.564416 5.484405 5.860160 37 Br 4.091847 3.073272 3.188722 3.269413 5.560092 21 22 23 24 25 21 H 0.000000 22 H 3.249703 0.000000 23 O 3.879208 1.466005 0.000000 24 C 5.193270 2.434921 1.385051 0.000000 25 C 5.560993 3.056761 2.426278 1.554362 0.000000 26 H 6.651591 4.096527 3.383566 2.231767 1.099692 27 H 5.444464 2.856369 2.785491 2.194916 1.098239 28 H 5.178560 3.305172 2.607268 2.178816 1.097005 29 C 6.078275 3.765340 2.390563 1.551427 2.518119 30 H 6.165564 3.978809 2.629429 2.180341 3.478215 31 H 7.116212 4.623340 3.357276 2.219642 2.800467 32 H 5.901644 4.108087 2.676303 2.189471 2.749177 33 C 6.076403 2.912736 2.445912 1.554033 2.519524 34 H 6.204339 3.195888 2.710052 2.191461 3.485222 35 H 5.886763 2.638894 2.754623 2.198245 2.772911 36 H 7.107604 3.950659 3.395625 2.218051 2.779722 37 Br 4.850332 4.310455 5.758642 6.530086 6.835229 26 27 28 29 30 26 H 0.000000 27 H 1.774767 0.000000 28 H 1.780357 1.770343 0.000000 29 C 2.720693 3.479456 2.837485 0.000000 30 H 3.760454 4.332249 3.810005 1.097822 0.000000 31 H 2.554028 3.765485 3.270720 1.099412 1.780914 32 H 2.993093 3.795172 2.629001 1.096064 1.772493 33 C 2.857463 2.710849 3.472848 2.504861 2.771197 34 H 3.857078 3.736118 4.328377 2.760387 2.573080 35 H 3.232763 2.508574 3.739206 3.476419 3.782234 36 H 2.675837 3.039027 3.816592 2.748597 3.129603 37 Br 7.744937 6.079664 7.162885 7.960026 8.046933 31 32 33 34 35 31 H 0.000000 32 H 1.776492 0.000000 33 C 2.735327 3.472318 0.000000 34 H 3.080807 3.782096 1.097997 0.000000 35 H 3.752952 4.339553 1.096265 1.772264 0.000000 36 H 2.519216 3.751287 1.099475 1.776015 1.772307 37 Br 8.687180 8.412017 6.272861 6.365824 5.389099 36 37 36 H 0.000000 37 Br 7.158189 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.329077 2.426015 -0.289768 2 6 0 -0.387687 3.691219 0.574243 3 6 0 -0.911855 4.916865 -0.181233 4 1 0 -0.986422 5.793240 0.473638 5 1 0 -0.247707 5.178525 -1.014645 6 1 0 -1.908018 4.727432 -0.600520 7 1 0 -1.021763 3.502600 1.452533 8 1 0 0.617247 3.908045 0.966297 9 6 0 0.443420 1.272810 0.363685 10 1 0 1.499927 1.558548 0.491399 11 1 0 0.045187 1.102347 1.374279 12 6 0 0.368930 -0.015259 -0.458220 13 6 0 1.107050 -1.162452 0.000023 14 1 0 1.150715 -1.988582 -0.706173 15 6 0 1.053849 -1.596886 1.448291 16 1 0 0.023587 -1.908537 1.676185 17 1 0 1.714983 -2.445034 1.639021 18 1 0 1.316549 -0.782868 2.127993 19 1 0 0.570843 0.178644 -1.519531 20 1 0 -1.343288 2.078935 -0.528162 21 1 0 0.145977 2.674271 -1.252207 22 1 0 -0.843713 -0.326507 -0.492989 23 8 0 -2.277038 -0.321301 -0.800760 24 6 0 -3.069615 -1.251726 -0.149225 25 6 0 -3.199991 -0.916077 1.362854 26 1 0 -3.967081 -1.512861 1.877385 27 1 0 -2.244771 -1.084556 1.877926 28 1 0 -3.454436 0.144741 1.478360 29 6 0 -4.487718 -1.230791 -0.778089 30 1 0 -4.415520 -1.429775 -1.855310 31 1 0 -5.158445 -1.979616 -0.333012 32 1 0 -4.947979 -0.244337 -0.649924 33 6 0 -2.519961 -2.699219 -0.282128 34 1 0 -2.421903 -2.973024 -1.340907 35 1 0 -1.528748 -2.784949 0.178244 36 1 0 -3.175492 -3.439862 0.198052 37 35 0 3.439786 -0.742383 -0.250698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4752373 0.2716466 0.1879352 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.2799436929 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999112 -0.003825 0.003468 0.041826 Ang= -4.83 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= 21019827. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 871. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 2644 2507. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 871. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-12 for 1698 1677. Error on total polarization charges = 0.01033 SCF Done: E(RB3LYP) = -3080.64226683 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0068 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 0.000780922 -0.000713640 -0.000734164 2 6 -0.000427093 -0.000284909 0.000350153 3 6 0.000112598 0.000427397 0.000168325 4 1 0.000084324 -0.000044528 0.000042206 5 1 0.000084313 0.000134098 -0.000099822 6 1 0.000043001 0.000121257 0.000071691 7 1 -0.000329645 -0.000151673 0.000085735 8 1 0.000495247 -0.000140354 0.000244754 9 6 0.000019729 -0.000491121 -0.000349641 10 1 0.000073492 0.000117138 0.000522873 11 1 0.000185883 0.000578144 -0.000391403 12 6 0.000394905 0.001373733 0.000839994 13 6 -0.002301268 0.000555075 0.001266528 14 1 -0.000029649 0.000368359 0.000249754 15 6 0.002375600 -0.001474667 -0.001872594 16 1 -0.000128330 0.000062212 0.000398302 17 1 0.000013317 -0.000343063 0.000176708 18 1 -0.000211600 0.000120559 0.000132578 19 1 0.000208143 -0.000114635 0.000223971 20 1 -0.000677065 0.000020640 0.000488490 21 1 -0.000529007 -0.000010805 -0.000242223 22 1 0.000678557 0.000513257 -0.001662093 23 8 -0.001576697 -0.000526598 -0.002286890 24 6 -0.000359675 0.001250945 0.002197823 25 6 -0.000156641 0.000266451 0.000107300 26 1 -0.000597772 -0.000061936 -0.000227689 27 1 0.000299954 -0.000362340 0.000382242 28 1 0.000541627 0.000581634 -0.000511669 29 6 0.000017336 -0.000438092 -0.000324141 30 1 -0.000133966 0.000250332 0.000415039 31 1 0.000145176 -0.000010372 0.000007480 32 1 0.000710517 -0.000551453 0.000645180 33 6 0.000704313 0.000018668 -0.000762811 34 1 0.000328971 -0.000280831 0.000373836 35 1 0.000065629 -0.000320246 0.000112434 36 1 -0.000242447 -0.000139177 0.000051794 37 35 -0.000662696 -0.000299461 -0.000090049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002375600 RMS 0.000676038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003079706 RMS 0.000499638 Search for a saddle point. Step number 77 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.02954 0.00140 0.00205 0.00267 0.00297 Eigenvalues --- 0.00352 0.00443 0.00476 0.00634 0.00811 Eigenvalues --- 0.00970 0.01529 0.01778 0.02697 0.02838 Eigenvalues --- 0.03306 0.03400 0.03665 0.03838 0.03990 Eigenvalues --- 0.04024 0.04149 0.04177 0.04491 0.04548 Eigenvalues --- 0.04586 0.04621 0.04687 0.04720 0.04725 Eigenvalues --- 0.04851 0.04876 0.04914 0.05340 0.06007 Eigenvalues --- 0.06377 0.06654 0.06901 0.07026 0.07239 Eigenvalues --- 0.07509 0.07611 0.07783 0.08786 0.09803 Eigenvalues --- 0.10104 0.11420 0.11511 0.11771 0.11984 Eigenvalues --- 0.12304 0.12347 0.12494 0.12548 0.12908 Eigenvalues --- 0.13341 0.13605 0.13650 0.14264 0.14469 Eigenvalues --- 0.14604 0.15243 0.16129 0.16378 0.17487 Eigenvalues --- 0.17754 0.18011 0.18774 0.20257 0.22111 Eigenvalues --- 0.22915 0.24332 0.24557 0.25755 0.27901 Eigenvalues --- 0.28466 0.29567 0.31407 0.31950 0.32306 Eigenvalues --- 0.32472 0.32573 0.32699 0.32752 0.32923 Eigenvalues --- 0.33032 0.33089 0.33191 0.33278 0.33332 Eigenvalues --- 0.33449 0.33492 0.33588 0.33651 0.33861 Eigenvalues --- 0.33888 0.33980 0.34067 0.34245 0.34317 Eigenvalues --- 0.34482 0.38420 0.44259 0.63702 1.48976 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A36 R14 1 -0.71034 0.39973 0.39872 -0.11389 -0.10362 A71 D62 D61 D40 D42 1 -0.09908 -0.09418 -0.09126 0.09119 0.08628 RFO step: Lambda0=3.521020734D-06 Lambda=-1.43109146D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10407764 RMS(Int)= 0.00315474 Iteration 2 RMS(Cart)= 0.00663858 RMS(Int)= 0.00002312 Iteration 3 RMS(Cart)= 0.00002185 RMS(Int)= 0.00002031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89732 0.00091 0.00000 0.00097 0.00096 2.89829 R2 2.89913 -0.00029 0.00000 0.00003 0.00003 2.89916 R3 2.07519 -0.00049 0.00000 -0.00132 -0.00132 2.07387 R4 2.08178 -0.00008 0.00000 -0.00038 -0.00038 2.08141 R5 2.89548 0.00016 0.00000 0.00067 0.00067 2.89615 R6 2.07786 -0.00002 0.00000 0.00040 0.00040 2.07826 R7 2.07922 -0.00009 0.00000 -0.00035 -0.00035 2.07887 R8 2.07220 0.00006 0.00000 0.00019 0.00019 2.07239 R9 2.07365 -0.00008 0.00000 -0.00008 -0.00008 2.07358 R10 2.07356 0.00007 0.00000 0.00005 0.00005 2.07361 R11 2.08227 0.00004 0.00000 0.00013 0.00013 2.08241 R12 2.07780 0.00015 0.00000 0.00033 0.00033 2.07813 R13 2.89085 0.00026 0.00000 0.00074 0.00074 2.89159 R14 2.71941 0.00081 0.00000 0.00378 0.00378 2.72319 R15 2.07418 0.00005 0.00000 0.00042 0.00042 2.07460 R16 2.36676 0.00069 0.00000 0.00265 0.00265 2.36940 R17 2.05547 -0.00025 0.00000 -0.00028 -0.00028 2.05519 R18 2.85908 -0.00235 0.00000 -0.00264 -0.00264 2.85644 R19 4.50412 0.00067 0.00000 -0.00849 -0.00849 4.49563 R20 2.07913 -0.00001 0.00000 0.00011 0.00011 2.07924 R21 2.06390 -0.00003 0.00000 -0.00015 -0.00015 2.06375 R22 2.06459 0.00006 0.00000 0.00033 0.00033 2.06492 R23 6.02581 -0.00034 0.00000 -0.01977 -0.01976 6.00605 R24 2.77035 -0.00045 0.00000 -0.00219 -0.00219 2.76815 R25 2.61737 -0.00067 0.00000 -0.00018 -0.00018 2.61719 R26 2.93732 -0.00008 0.00000 -0.00300 -0.00300 2.93432 R27 2.93177 -0.00014 0.00000 -0.00011 -0.00011 2.93167 R28 2.93670 -0.00049 0.00000 -0.00257 -0.00257 2.93413 R29 2.07812 0.00007 0.00000 -0.00012 -0.00012 2.07799 R30 2.07537 0.00003 0.00000 -0.00073 -0.00073 2.07464 R31 2.07304 -0.00008 0.00000 0.00008 0.00008 2.07312 R32 2.07458 -0.00049 0.00000 -0.00114 -0.00114 2.07344 R33 2.07759 -0.00006 0.00000 0.00017 0.00017 2.07776 R34 2.07126 0.00092 0.00000 0.00241 0.00241 2.07367 R35 2.07491 -0.00011 0.00000 -0.00087 -0.00087 2.07404 R36 2.07164 0.00016 0.00000 0.00159 0.00159 2.07323 R37 2.07771 -0.00007 0.00000 0.00018 0.00018 2.07789 A1 1.98179 0.00002 0.00000 0.00037 0.00036 1.98214 A2 1.92607 0.00012 0.00000 0.00074 0.00072 1.92679 A3 1.89954 0.00020 0.00000 0.00473 0.00471 1.90425 A4 1.89646 -0.00074 0.00000 -0.01092 -0.01093 1.88553 A5 1.90115 0.00020 0.00000 0.00406 0.00405 1.90520 A6 1.85442 0.00022 0.00000 0.00117 0.00117 1.85559 A7 1.97721 0.00021 0.00000 0.00045 0.00044 1.97765 A8 1.90776 -0.00004 0.00000 -0.00165 -0.00165 1.90611 A9 1.90552 0.00017 0.00000 0.00413 0.00413 1.90964 A10 1.91111 -0.00029 0.00000 -0.00332 -0.00333 1.90778 A11 1.90764 -0.00005 0.00000 0.00126 0.00125 1.90889 A12 1.85030 -0.00002 0.00000 -0.00094 -0.00094 1.84936 A13 1.94776 0.00010 0.00000 0.00025 0.00025 1.94801 A14 1.93710 0.00010 0.00000 0.00189 0.00189 1.93899 A15 1.94001 -0.00006 0.00000 -0.00130 -0.00130 1.93870 A16 1.87985 -0.00004 0.00000 -0.00007 -0.00007 1.87978 A17 1.88015 -0.00007 0.00000 -0.00034 -0.00034 1.87981 A18 1.87593 -0.00004 0.00000 -0.00049 -0.00049 1.87544 A19 1.91478 -0.00004 0.00000 0.00460 0.00458 1.91936 A20 1.90250 -0.00047 0.00000 -0.00699 -0.00700 1.89549 A21 1.96012 0.00059 0.00000 0.00090 0.00086 1.96098 A22 1.85557 0.00017 0.00000 0.00116 0.00118 1.85676 A23 1.90425 0.00014 0.00000 0.00557 0.00555 1.90980 A24 1.92372 -0.00041 0.00000 -0.00518 -0.00520 1.91853 A25 2.06596 -0.00082 0.00000 -0.00005 0.00001 2.06597 A26 1.94099 0.00033 0.00000 -0.00217 -0.00218 1.93882 A27 1.84555 -0.00005 0.00000 0.00661 0.00661 1.85216 A28 1.93305 0.00022 0.00000 0.00104 0.00100 1.93404 A29 1.88321 0.00087 0.00000 -0.00623 -0.00625 1.87696 A30 1.76723 -0.00049 0.00000 0.00107 0.00107 1.76830 A31 2.00350 0.00019 0.00000 -0.00184 -0.00189 2.00161 A32 2.11261 -0.00043 0.00000 -0.00262 -0.00263 2.10998 A33 1.90499 0.00058 0.00000 0.01309 0.01310 1.91809 A34 1.98757 0.00004 0.00000 -0.00268 -0.00270 1.98487 A35 1.59707 -0.00020 0.00000 0.00331 0.00331 1.60038 A36 1.75760 -0.00004 0.00000 -0.00523 -0.00522 1.75237 A37 1.88866 0.00007 0.00000 0.00279 0.00279 1.89146 A38 1.94859 -0.00003 0.00000 -0.00081 -0.00081 1.94778 A39 1.95318 0.00050 0.00000 0.00039 0.00038 1.95356 A40 1.88673 0.00013 0.00000 0.00249 0.00248 1.88921 A41 1.88320 -0.00038 0.00000 -0.00183 -0.00183 1.88137 A42 1.90118 -0.00030 0.00000 -0.00292 -0.00292 1.89825 A43 1.27184 -0.00034 0.00000 -0.00098 -0.00098 1.27085 A44 2.04692 0.00189 0.00000 0.02968 0.02968 2.07661 A45 1.93965 0.00093 0.00000 0.01089 0.01091 1.95056 A46 1.90003 -0.00041 0.00000 -0.00726 -0.00723 1.89280 A47 1.96393 -0.00119 0.00000 -0.01584 -0.01583 1.94810 A48 1.89097 -0.00076 0.00000 -0.00359 -0.00363 1.88734 A49 1.89020 0.00051 0.00000 0.00548 0.00549 1.89568 A50 1.87675 0.00091 0.00000 0.01068 0.01065 1.88740 A51 1.97848 -0.00004 0.00000 -0.00431 -0.00431 1.97417 A52 1.92854 0.00024 0.00000 -0.00038 -0.00038 1.92815 A53 1.90784 -0.00057 0.00000 0.00216 0.00216 1.91000 A54 1.87971 -0.00003 0.00000 0.00168 0.00168 1.88139 A55 1.88991 0.00018 0.00000 -0.00087 -0.00087 1.88904 A56 1.87623 0.00024 0.00000 0.00200 0.00200 1.87823 A57 1.91259 0.00009 0.00000 0.00231 0.00230 1.91489 A58 1.96531 0.00035 0.00000 0.00521 0.00521 1.97052 A59 1.92685 -0.00059 0.00000 -0.00856 -0.00855 1.91830 A60 1.89010 -0.00011 0.00000 -0.00050 -0.00052 1.88958 A61 1.88124 0.00001 0.00000 -0.00196 -0.00197 1.87927 A62 1.88544 0.00025 0.00000 0.00334 0.00335 1.88879 A63 1.92445 -0.00075 0.00000 -0.00834 -0.00837 1.91608 A64 1.93556 -0.00029 0.00000 -0.00736 -0.00739 1.92817 A65 1.95975 0.00054 0.00000 0.01036 0.01038 1.97012 A66 1.88042 0.00023 0.00000 -0.00063 -0.00071 1.87971 A67 1.88221 0.00030 0.00000 0.00431 0.00433 1.88653 A68 1.87864 -0.00000 0.00000 0.00179 0.00181 1.88044 A69 0.74897 -0.00026 0.00000 0.00261 0.00261 0.75158 A70 2.89840 -0.00308 0.00000 -0.00999 -0.00998 2.88842 A71 2.94359 0.00013 0.00000 -0.00352 -0.00357 2.94002 D1 2.94369 0.00101 0.00000 0.09652 0.09653 3.04022 D2 -1.20324 0.00076 0.00000 0.09134 0.09135 -1.11189 D3 0.81354 0.00081 0.00000 0.09160 0.09160 0.90514 D4 -1.20545 0.00014 0.00000 0.08310 0.08310 -1.12236 D5 0.93080 -0.00011 0.00000 0.07792 0.07792 1.00872 D6 2.94758 -0.00006 0.00000 0.07818 0.07817 3.02575 D7 0.82308 0.00059 0.00000 0.08768 0.08768 0.91076 D8 2.95934 0.00034 0.00000 0.08250 0.08250 3.04184 D9 -1.30707 0.00039 0.00000 0.08275 0.08275 -1.22432 D10 -1.11822 0.00011 0.00000 0.03473 0.03474 -1.08348 D11 0.90707 0.00003 0.00000 0.03473 0.03473 0.94180 D12 3.04408 -0.00043 0.00000 0.02381 0.02382 3.06790 D13 3.01460 0.00050 0.00000 0.04162 0.04161 3.05622 D14 -1.24329 0.00042 0.00000 0.04162 0.04160 -1.20169 D15 0.89372 -0.00004 0.00000 0.03070 0.03069 0.92442 D16 1.00148 0.00053 0.00000 0.04396 0.04397 1.04545 D17 3.02678 0.00045 0.00000 0.04396 0.04395 3.07073 D18 -1.11939 -0.00001 0.00000 0.03304 0.03305 -1.08635 D19 3.09531 -0.00013 0.00000 0.01224 0.01224 3.10755 D20 -1.09089 -0.00005 0.00000 0.01361 0.01361 -1.07728 D21 0.99596 -0.00007 0.00000 0.01339 0.01339 1.00935 D22 0.96092 -0.00001 0.00000 0.01649 0.01648 0.97740 D23 3.05790 0.00007 0.00000 0.01786 0.01786 3.07576 D24 -1.13843 0.00005 0.00000 0.01763 0.01763 -1.12080 D25 -1.05890 0.00020 0.00000 0.01877 0.01877 -1.04014 D26 1.03808 0.00028 0.00000 0.02014 0.02014 1.05822 D27 3.12494 0.00026 0.00000 0.01992 0.01992 -3.13833 D28 3.08591 0.00027 0.00000 0.02605 0.02604 3.11195 D29 0.81853 0.00039 0.00000 0.02678 0.02678 0.84531 D30 -1.08530 0.00083 0.00000 0.02312 0.02313 -1.06217 D31 0.95902 -0.00016 0.00000 0.01573 0.01571 0.97473 D32 -1.30836 -0.00004 0.00000 0.01646 0.01646 -1.29190 D33 3.07100 0.00040 0.00000 0.01281 0.01281 3.08381 D34 -1.07232 -0.00022 0.00000 0.01403 0.01402 -1.05830 D35 2.94348 -0.00010 0.00000 0.01476 0.01477 2.95825 D36 1.03966 0.00034 0.00000 0.01111 0.01112 1.05078 D37 -2.97047 -0.00026 0.00000 -0.00320 -0.00319 -2.97366 D38 0.81719 0.00003 0.00000 0.00910 0.00911 0.82630 D39 -1.20748 -0.00011 0.00000 0.00696 0.00697 -1.20050 D40 -0.69945 -0.00033 0.00000 -0.00540 -0.00538 -0.70484 D41 3.08820 -0.00004 0.00000 0.00691 0.00692 3.09512 D42 1.06354 -0.00017 0.00000 0.00477 0.00478 1.06832 D43 1.22011 -0.00034 0.00000 -0.00688 -0.00690 1.21321 D44 -1.27543 -0.00005 0.00000 0.00542 0.00540 -1.27003 D45 2.98310 -0.00018 0.00000 0.00328 0.00326 2.98636 D46 -1.84758 0.00057 0.00000 0.11517 0.11524 -1.73234 D47 0.44038 -0.00017 0.00000 0.11598 0.11586 0.55624 D48 2.46591 0.00064 0.00000 0.11727 0.11732 2.58323 D49 1.12664 -0.00036 0.00000 -0.00977 -0.00977 1.11687 D50 -3.08227 -0.00017 0.00000 -0.00542 -0.00542 -3.08769 D51 -0.94602 -0.00023 0.00000 -0.00953 -0.00953 -0.95555 D52 -1.37429 -0.00012 0.00000 0.00215 0.00214 -1.37214 D53 0.69999 0.00006 0.00000 0.00649 0.00649 0.70648 D54 2.83623 0.00001 0.00000 0.00239 0.00239 2.83861 D55 -3.05824 0.00011 0.00000 0.00152 0.00152 -3.05672 D56 -0.98397 0.00030 0.00000 0.00587 0.00587 -0.97810 D57 1.15228 0.00024 0.00000 0.00176 0.00176 1.15404 D58 1.80035 -0.00036 0.00000 -0.00002 -0.00005 1.80031 D59 -2.44173 -0.00012 0.00000 0.00203 0.00205 -2.43968 D60 -0.44069 -0.00013 0.00000 -0.00059 -0.00060 -0.44129 D61 -0.77852 -0.00042 0.00000 -0.00342 -0.00342 -0.78194 D62 -2.85442 -0.00056 0.00000 -0.00591 -0.00591 -2.86033 D63 1.38454 -0.00034 0.00000 -0.00628 -0.00628 1.37827 D64 0.65276 -0.00036 0.00000 0.00112 0.00112 0.65388 D65 1.21766 -0.00018 0.00000 -0.11015 -0.11016 1.10750 D66 -2.98419 -0.00080 0.00000 -0.11256 -0.11264 -3.09682 D67 -0.90556 -0.00067 0.00000 -0.11390 -0.11382 -1.01938 D68 2.95145 0.00039 0.00000 0.08233 0.08231 3.03376 D69 -1.21994 0.00050 0.00000 0.08123 0.08121 -1.13873 D70 0.84147 0.00058 0.00000 0.08477 0.08475 0.92622 D71 0.86470 0.00081 0.00000 0.08698 0.08697 0.95168 D72 2.97650 0.00091 0.00000 0.08588 0.08587 3.06237 D73 -1.24528 0.00100 0.00000 0.08942 0.08942 -1.15587 D74 -1.16604 -0.00014 0.00000 0.07336 0.07338 -1.09266 D75 0.94576 -0.00003 0.00000 0.07226 0.07228 1.01804 D76 3.00716 0.00006 0.00000 0.07580 0.07583 3.08299 D77 0.99451 -0.00056 0.00000 0.01601 0.01599 1.01049 D78 3.09934 -0.00041 0.00000 0.02041 0.02040 3.11974 D79 -1.07494 -0.00027 0.00000 0.02218 0.02216 -1.05278 D80 3.10596 -0.00012 0.00000 0.02275 0.02276 3.12872 D81 -1.07238 0.00003 0.00000 0.02715 0.02717 -1.04521 D82 1.03651 0.00017 0.00000 0.02893 0.02893 1.06544 D83 -1.13780 0.00057 0.00000 0.03299 0.03300 -1.10480 D84 0.96704 0.00072 0.00000 0.03740 0.03741 1.00445 D85 3.07593 0.00086 0.00000 0.03917 0.03917 3.11511 D86 -0.99772 0.00062 0.00000 0.01730 0.01727 -0.98044 D87 1.08361 0.00024 0.00000 0.00646 0.00648 1.09009 D88 -3.09706 0.00040 0.00000 0.01068 0.01068 -3.08638 D89 3.13438 -0.00014 0.00000 0.01012 0.01013 -3.13868 D90 -1.06748 -0.00052 0.00000 -0.00073 -0.00067 -1.06815 D91 1.03503 -0.00035 0.00000 0.00350 0.00353 1.03856 D92 1.09445 -0.00000 0.00000 0.00582 0.00576 1.10021 D93 -3.10741 -0.00038 0.00000 -0.00503 -0.00503 -3.11245 D94 -1.00489 -0.00022 0.00000 -0.00081 -0.00084 -1.00573 Item Value Threshold Converged? Maximum Force 0.003080 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.522829 0.001800 NO RMS Displacement 0.106240 0.001200 NO Predicted change in Energy=-8.814745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243049 -0.101599 -0.209718 2 6 0 0.627380 -0.157949 1.273983 3 6 0 2.130622 -0.347729 1.504299 4 1 0 2.378521 -0.349712 2.572575 5 1 0 2.478465 -1.297678 1.079276 6 1 0 2.707221 0.456072 1.029412 7 1 0 0.297676 0.767316 1.768624 8 1 0 0.077202 -0.975215 1.763455 9 6 0 -1.271485 -0.053780 -0.449684 10 1 0 -1.743670 -0.969262 -0.058207 11 1 0 -1.691804 0.782977 0.126949 12 6 0 -1.621341 0.105841 -1.930738 13 6 0 -3.012153 0.128235 -2.307251 14 1 0 -3.193554 0.078477 -3.378419 15 6 0 -4.004152 0.991479 -1.561887 16 1 0 -3.725004 2.045688 -1.708006 17 1 0 -5.020223 0.851701 -1.937016 18 1 0 -3.995050 0.789378 -0.488068 19 1 0 -1.061569 -0.608864 -2.548060 20 1 0 0.690705 0.779094 -0.687600 21 1 0 0.663061 -0.980064 -0.724543 22 1 0 -1.114203 1.193823 -2.292965 23 8 0 -0.127525 2.217189 -2.646457 24 6 0 -0.540711 3.533245 -2.770455 25 6 0 -1.069245 4.099842 -1.424821 26 1 0 -1.302210 5.173543 -1.470350 27 1 0 -1.981101 3.571405 -1.117326 28 1 0 -0.315945 3.944909 -0.642488 29 6 0 0.675198 4.390148 -3.210946 30 1 0 1.078219 4.003006 -4.155182 31 1 0 0.422198 5.450631 -3.353309 32 1 0 1.470573 4.325299 -2.457735 33 6 0 -1.652999 3.684940 -3.843118 34 1 0 -1.300053 3.286887 -4.803102 35 1 0 -2.545278 3.115888 -3.553881 36 1 0 -1.957756 4.730000 -3.998135 37 35 0 -3.976257 -2.020754 -1.972712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533707 0.000000 3 C 2.561517 1.532579 0.000000 4 H 3.516099 2.188517 1.096663 0.000000 5 H 2.844151 2.182524 1.097289 1.771601 0.000000 6 H 2.813999 2.182333 1.097306 1.771633 1.769309 7 H 2.161443 1.099768 2.161685 2.494795 3.081435 8 H 2.164283 1.100091 2.162737 2.518332 2.517568 9 C 1.534171 2.566626 3.934309 4.748070 4.236405 10 H 2.173211 2.838105 4.223490 4.929230 4.384991 11 H 2.153944 2.753115 4.217408 4.881763 4.756805 12 C 2.545759 3.923846 5.107096 6.040385 5.276216 13 C 3.879278 5.114033 6.418924 7.287008 6.606714 14 H 4.677962 6.024971 7.236673 8.163681 7.344157 15 C 4.589324 5.551075 6.987877 7.722117 7.364802 16 H 4.754067 5.717650 7.094766 7.830346 7.578262 17 H 5.620887 6.574597 8.025950 8.747641 8.363503 18 H 4.339677 5.036776 6.541131 7.161527 6.979883 19 H 2.725286 4.202842 5.165258 6.174323 5.115063 20 H 1.097447 2.174826 2.854384 3.840789 3.260509 21 H 1.101433 2.161308 2.742502 3.769765 2.578823 22 H 2.803599 4.193271 5.227283 6.185070 5.521490 23 O 3.384051 4.645537 5.376505 6.333051 5.746874 24 C 4.514837 5.598824 6.361722 7.221305 6.875586 25 C 4.566256 5.318916 6.212872 6.903969 6.927479 26 H 5.639516 6.299165 7.149637 7.771703 7.916489 27 H 4.388799 5.141071 6.256101 6.927975 6.958503 28 H 4.107797 4.625599 5.387126 6.003378 6.185299 29 C 5.419402 6.387649 6.840999 7.669204 7.349091 30 H 5.754301 6.855118 7.215690 8.117860 7.580072 31 H 6.382909 7.273933 7.754744 8.519817 8.331610 32 H 5.114472 5.893743 6.162026 6.927056 6.718940 33 C 5.579828 6.793575 7.692404 8.584445 8.131756 34 H 5.912882 7.246576 8.047563 9.008738 8.360491 35 H 5.413910 6.640184 7.710115 8.589973 8.135337 36 H 6.522269 7.640039 8.530823 9.369151 9.043952 37 Br 4.959218 5.933342 7.223752 7.989694 7.176413 6 7 8 9 10 6 H 0.000000 7 H 2.539531 0.000000 8 H 3.082921 1.756431 0.000000 9 C 4.275252 2.838548 2.750633 0.000000 10 H 4.798430 3.243471 2.575668 1.101962 0.000000 11 H 4.502525 2.579413 2.983081 1.099699 1.762758 12 C 5.255626 4.219651 4.207231 1.530163 2.162680 13 C 6.629633 5.289248 5.228036 2.552177 2.805663 14 H 7.375005 6.257414 6.184414 3.505614 3.771436 15 C 7.214155 5.445023 5.619897 3.130021 3.348931 16 H 7.168951 5.468376 5.969394 3.465674 3.967045 17 H 8.286713 6.482202 6.558571 4.133412 4.193046 18 H 6.879991 4.849808 4.976583 2.851350 2.888997 19 H 5.304354 4.730240 4.474390 2.180679 2.606629 20 H 2.668110 2.487498 3.075980 2.144871 3.062527 21 H 3.052447 3.066386 2.556049 2.162410 2.497294 22 H 5.117201 4.321089 4.751706 2.231352 3.173217 23 O 4.964810 4.666462 5.447998 3.360320 4.411852 24 C 5.870013 5.381124 6.423735 4.334369 5.392214 25 C 5.793274 4.813760 6.102101 4.271342 5.293231 26 H 6.676742 5.697843 7.082901 5.326125 6.318472 27 H 6.024463 4.624332 5.762574 3.753833 4.668593 28 H 4.909865 4.035727 5.490969 4.115792 5.150617 29 C 6.130800 6.169566 7.340939 5.582350 6.671879 30 H 6.489562 6.794882 7.798396 5.975729 7.033613 31 H 7.026749 6.941408 8.221423 6.449662 7.534170 32 H 5.353542 5.647746 6.917757 5.543237 6.642399 33 C 7.292370 6.618861 7.492950 5.063494 5.999615 34 H 7.621678 7.217240 7.948711 5.487542 6.389494 35 H 7.461230 6.475125 7.203373 4.615775 5.436062 36 H 8.081133 7.351554 8.359811 5.995583 6.931843 37 Br 7.734099 6.327514 5.610938 3.674832 3.123365 11 12 13 14 15 11 H 0.000000 12 C 2.167385 0.000000 13 C 2.845582 1.441049 0.000000 14 H 3.878038 2.137377 1.087559 0.000000 15 C 2.870992 2.568696 1.511562 2.188705 0.000000 16 H 3.015858 2.870194 2.131637 2.634889 1.100287 17 H 3.917021 3.479763 2.166293 2.451987 1.092090 18 H 2.383952 2.860597 2.170857 3.082516 1.092710 19 H 3.080599 1.097831 2.099067 2.388994 3.491766 20 H 2.517907 2.710022 4.093659 4.776907 4.780290 21 H 3.062474 2.802248 4.152167 4.799693 5.135271 22 H 2.521587 1.253834 2.176671 2.597288 2.987846 23 O 3.492236 2.683566 3.577690 3.809251 4.207956 24 C 4.157396 3.690526 4.232810 4.398024 4.462806 25 C 3.714453 4.063595 4.508574 4.949809 4.277194 26 H 4.688306 5.098568 5.392536 5.760001 4.979812 27 H 3.067123 3.577876 3.786081 4.333951 3.308532 28 H 3.533105 4.254655 4.960642 5.542134 4.813617 29 C 5.454899 5.026759 5.707638 5.795326 6.013873 30 H 6.031439 5.236761 5.929574 5.852635 6.451742 31 H 6.194206 5.896316 6.420040 6.475673 6.533437 32 H 5.406409 5.257516 6.142705 6.374734 6.472211 33 C 4.917756 4.058097 4.105648 3.949156 4.241069 34 H 5.543323 4.297994 4.374659 3.988604 4.804843 35 H 4.440653 3.542405 3.270800 3.110774 3.257217 36 H 5.715421 5.076430 5.014687 4.852619 4.909132 37 Br 4.181891 3.173295 2.378984 2.644883 3.040248 16 17 18 19 20 16 H 0.000000 17 H 1.776413 0.000000 18 H 1.771860 1.776039 0.000000 19 H 3.853080 4.263516 3.847591 0.000000 20 H 4.705739 5.846454 4.690013 2.908299 0.000000 21 H 5.420101 6.093044 4.988471 2.537194 1.759764 22 H 2.807870 3.937098 3.423522 1.821407 2.450896 23 O 3.721821 5.128972 4.653497 2.978036 2.564125 24 C 3.671695 5.286901 4.966946 4.180649 3.666063 25 C 3.369391 5.140330 4.516305 4.840830 3.829920 26 H 3.963569 5.720115 5.238049 5.886900 4.888311 27 H 2.391215 4.159921 3.491651 4.513002 3.888472 28 H 4.045250 5.777021 4.849437 4.992395 3.322313 29 C 5.207408 6.825052 6.495447 5.333470 4.405363 30 H 5.735042 7.214013 7.036561 5.332062 4.750569 31 H 5.612481 7.264708 7.031996 6.290268 5.385291 32 H 5.723000 7.380208 6.801129 5.546699 4.039447 33 C 3.396918 4.795692 5.012569 4.523685 4.888168 34 H 4.123175 5.290013 5.667457 4.507657 5.214355 35 H 2.438101 3.723727 4.112626 4.133624 4.914038 36 H 3.946313 5.354261 5.656822 5.604403 5.795140 37 Br 4.082787 3.056492 3.178264 3.289356 5.592066 21 22 23 24 25 21 H 0.000000 22 H 3.216272 0.000000 23 O 3.813294 1.464844 0.000000 24 C 5.099489 2.455562 1.384956 0.000000 25 C 5.412645 3.033256 2.433847 1.552776 0.000000 26 H 6.502723 4.068195 3.391628 2.227270 1.099627 27 H 5.278423 2.790436 2.758239 2.192947 1.097853 28 H 5.022006 3.306019 2.652623 2.179043 1.097046 29 C 5.917899 3.776393 2.384274 1.551371 2.513484 30 H 6.064044 4.020706 2.630440 2.181531 3.475033 31 H 6.951423 4.648148 3.355143 2.223349 2.787131 32 H 5.639406 4.063786 2.652105 2.184126 2.751076 33 C 6.070578 2.983110 2.431741 1.552676 2.522117 34 H 6.220558 3.273568 2.677722 2.183791 3.482377 35 H 5.922451 2.707807 2.734339 2.192312 2.771234 36 H 7.084485 4.015437 3.389837 2.224283 2.794369 37 Br 4.915713 4.315949 5.764272 6.579231 6.797985 26 27 28 29 30 26 H 0.000000 27 H 1.775490 0.000000 28 H 1.779779 1.771362 0.000000 29 C 2.748368 3.479872 2.788831 0.000000 30 H 3.774245 4.332931 3.779694 1.097218 0.000000 31 H 2.568248 3.782454 3.187570 1.099501 1.780164 32 H 3.063132 3.778771 2.575162 1.097339 1.771763 33 C 2.822946 2.747814 3.478409 2.513457 2.767328 34 H 3.829714 3.758952 4.325756 2.766544 2.566867 35 H 3.181236 2.542163 3.759443 3.480347 3.778660 36 H 2.648806 3.105149 3.817365 2.769046 3.125752 37 Br 7.691606 5.998714 7.124361 8.016790 8.160673 31 32 33 34 35 31 H 0.000000 32 H 1.779752 0.000000 33 C 2.768397 3.476500 0.000000 34 H 3.122473 3.775634 1.097536 0.000000 35 H 3.781160 4.334890 1.097106 1.772111 0.000000 36 H 2.568908 3.780219 1.099571 1.778515 1.774232 37 Br 8.779183 8.377087 6.438237 6.583634 5.561734 36 37 36 H 0.000000 37 Br 7.331396 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471224 2.368097 -0.300675 2 6 0 -0.582661 3.636671 0.554052 3 6 0 -1.329849 4.776514 -0.146852 4 1 0 -1.423295 5.656597 0.500751 5 1 0 -0.807638 5.088239 -1.060180 6 1 0 -2.341806 4.466000 -0.435999 7 1 0 -1.092657 3.393652 1.497628 8 1 0 0.424752 3.978612 0.834045 9 6 0 0.395071 1.273612 0.335970 10 1 0 1.428256 1.636109 0.460254 11 1 0 0.014451 1.068777 1.347161 12 6 0 0.403742 -0.015156 -0.488893 13 6 0 1.208324 -1.118062 -0.027516 14 1 0 1.302477 -1.938728 -0.734925 15 6 0 1.161350 -1.562269 1.416539 16 1 0 0.147430 -1.930531 1.633290 17 1 0 1.868025 -2.371795 1.611317 18 1 0 1.371687 -0.739173 2.103769 19 1 0 0.600911 0.195213 -1.548187 20 1 0 -1.466378 1.946187 -0.490542 21 1 0 -0.054103 2.632255 -1.285249 22 1 0 -0.786121 -0.408023 -0.533410 23 8 0 -2.214437 -0.479839 -0.850464 24 6 0 -3.016203 -1.357626 -0.139998 25 6 0 -3.077116 -0.990097 1.367425 26 1 0 -3.791393 -1.605596 1.933242 27 1 0 -2.089617 -1.109535 1.832032 28 1 0 -3.369671 0.061717 1.475167 29 6 0 -4.455502 -1.282191 -0.714001 30 1 0 -4.440510 -1.525079 -1.783893 31 1 0 -5.152140 -1.970457 -0.214115 32 1 0 -4.846582 -0.262260 -0.609356 33 6 0 -2.518758 -2.822407 -0.273292 34 1 0 -2.465602 -3.101652 -1.333377 35 1 0 -1.511784 -2.925746 0.149749 36 1 0 -3.172471 -3.544060 0.237523 37 35 0 3.516178 -0.579844 -0.236558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4896750 0.2661978 0.1871418 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1131.9187038601 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999715 0.000365 -0.002244 -0.023745 Ang= 2.73 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= 21035712. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 662. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1678 1103. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 662. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2646 2645. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -3080.64322071 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0068 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 0.000197051 -0.000096915 -0.000066051 2 6 -0.000060411 0.000001661 -0.000072426 3 6 0.000037070 0.000258544 -0.000012419 4 1 -0.000005253 -0.000070787 -0.000005634 5 1 0.000024255 0.000029742 -0.000075706 6 1 -0.000005352 0.000041949 0.000048101 7 1 -0.000253805 -0.000094316 -0.000016036 8 1 0.000232147 -0.000162352 0.000011831 9 6 0.000014134 0.000241926 0.000121825 10 1 0.000011220 -0.000016687 -0.000058485 11 1 -0.000107113 -0.000023414 0.000006419 12 6 -0.000200650 0.000333011 0.000434741 13 6 -0.001348538 0.000979643 0.000991796 14 1 0.000050868 0.000126060 0.000027162 15 6 0.001599895 -0.001047557 -0.000995842 16 1 -0.000030645 0.000088184 0.000010856 17 1 0.000006777 -0.000106273 0.000025016 18 1 -0.000112021 0.000050103 -0.000020362 19 1 -0.000002780 -0.000090903 0.000107301 20 1 0.000291426 0.000328502 -0.000150565 21 1 -0.000294723 -0.000194936 0.000075994 22 1 0.000201568 0.000084000 -0.000551148 23 8 -0.000563191 -0.000597591 -0.000602255 24 6 -0.000243992 0.000292228 0.000698274 25 6 0.000140175 -0.000091714 0.000043817 26 1 -0.000282169 -0.000055185 -0.000101417 27 1 0.000166857 -0.000049254 0.000087787 28 1 0.000128280 0.000232451 0.000185461 29 6 0.000154190 -0.000221237 0.000119862 30 1 0.000004461 -0.000010624 -0.000123919 31 1 0.000009696 0.000004512 0.000071967 32 1 0.000106915 -0.000016390 -0.000048858 33 6 0.000338255 0.000198089 -0.000313185 34 1 -0.000062343 -0.000079214 0.000028013 35 1 -0.000050891 -0.000133685 -0.000017868 36 1 -0.000066441 -0.000004177 0.000034875 37 35 -0.000024922 -0.000127393 0.000101079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599895 RMS 0.000332704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001851477 RMS 0.000215389 Search for a saddle point. Step number 78 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 12 22 23 24 32 33 34 35 36 39 43 47 48 49 50 51 52 54 59 60 61 62 63 64 66 68 69 70 71 72 73 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 --- -0.02939 0.00126 0.00172 0.00208 0.00278 Eigenvalues --- 0.00372 0.00426 0.00446 0.00650 0.00770 Eigenvalues --- 0.00997 0.01427 0.01788 0.02690 0.02835 Eigenvalues --- 0.03299 0.03390 0.03657 0.03835 0.03990 Eigenvalues --- 0.04024 0.04150 0.04180 0.04484 0.04546 Eigenvalues --- 0.04587 0.04619 0.04683 0.04720 0.04725 Eigenvalues --- 0.04851 0.04876 0.04914 0.05336 0.06007 Eigenvalues --- 0.06372 0.06652 0.06872 0.07022 0.07237 Eigenvalues --- 0.07503 0.07611 0.07784 0.08782 0.09805 Eigenvalues --- 0.10106 0.11421 0.11506 0.11768 0.11985 Eigenvalues --- 0.12293 0.12344 0.12494 0.12529 0.12914 Eigenvalues --- 0.13341 0.13604 0.13651 0.14261 0.14469 Eigenvalues --- 0.14604 0.15227 0.16129 0.16345 0.17490 Eigenvalues --- 0.17750 0.18000 0.18778 0.20260 0.22108 Eigenvalues --- 0.22911 0.24331 0.24556 0.25749 0.27901 Eigenvalues --- 0.28466 0.29567 0.31405 0.31950 0.32305 Eigenvalues --- 0.32470 0.32565 0.32698 0.32753 0.32922 Eigenvalues --- 0.33032 0.33086 0.33191 0.33278 0.33332 Eigenvalues --- 0.33447 0.33490 0.33586 0.33650 0.33853 Eigenvalues --- 0.33890 0.33980 0.34067 0.34244 0.34317 Eigenvalues --- 0.34482 0.38390 0.44238 0.63300 1.48343 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A36 R14 1 0.70883 -0.39898 -0.39895 0.11476 0.10360 A71 D62 D61 D40 D38 1 0.10017 0.09389 0.09116 -0.09110 0.08771 RFO step: Lambda0=3.136415804D-07 Lambda=-6.00346450D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11151538 RMS(Int)= 0.00345249 Iteration 2 RMS(Cart)= 0.00689263 RMS(Int)= 0.00001686 Iteration 3 RMS(Cart)= 0.00002561 RMS(Int)= 0.00001124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89829 -0.00008 0.00000 -0.00163 -0.00163 2.89665 R2 2.89916 0.00003 0.00000 0.00107 0.00107 2.90023 R3 2.07387 0.00045 0.00000 0.00187 0.00187 2.07574 R4 2.08141 0.00001 0.00000 0.00015 0.00015 2.08155 R5 2.89615 -0.00004 0.00000 -0.00021 -0.00021 2.89595 R6 2.07826 -0.00001 0.00000 0.00037 0.00037 2.07863 R7 2.07887 0.00002 0.00000 0.00012 0.00012 2.07899 R8 2.07239 0.00000 0.00000 0.00004 0.00004 2.07243 R9 2.07358 0.00000 0.00000 0.00022 0.00022 2.07379 R10 2.07361 -0.00000 0.00000 -0.00025 -0.00025 2.07336 R11 2.08241 -0.00001 0.00000 -0.00010 -0.00010 2.08231 R12 2.07813 0.00002 0.00000 -0.00020 -0.00020 2.07793 R13 2.89159 -0.00016 0.00000 -0.00081 -0.00081 2.89078 R14 2.72319 -0.00018 0.00000 0.00020 0.00020 2.72338 R15 2.07460 0.00001 0.00000 0.00016 0.00016 2.07476 R16 2.36940 -0.00023 0.00000 -0.00160 -0.00160 2.36780 R17 2.05519 -0.00003 0.00000 0.00051 0.00051 2.05570 R18 2.85644 -0.00185 0.00000 -0.01125 -0.01125 2.84519 R19 4.49563 0.00023 0.00000 -0.00045 -0.00045 4.49517 R20 2.07924 0.00007 0.00000 0.00063 0.00063 2.07987 R21 2.06375 0.00000 0.00000 0.00027 0.00027 2.06402 R22 2.06492 -0.00003 0.00000 -0.00012 -0.00012 2.06480 R23 6.00605 -0.00018 0.00000 0.01034 0.01034 6.01638 R24 2.76815 -0.00049 0.00000 -0.00396 -0.00396 2.76419 R25 2.61719 -0.00006 0.00000 0.00065 0.00065 2.61784 R26 2.93432 0.00018 0.00000 -0.00039 -0.00039 2.93393 R27 2.93167 0.00009 0.00000 0.00159 0.00159 2.93326 R28 2.93413 0.00004 0.00000 0.00025 0.00025 2.93438 R29 2.07799 0.00001 0.00000 0.00005 0.00005 2.07804 R30 2.07464 -0.00008 0.00000 -0.00079 -0.00079 2.07385 R31 2.07312 0.00019 0.00000 0.00110 0.00110 2.07422 R32 2.07344 0.00010 0.00000 0.00082 0.00082 2.07426 R33 2.07776 -0.00000 0.00000 0.00027 0.00027 2.07802 R34 2.07367 0.00006 0.00000 0.00023 0.00023 2.07390 R35 2.07404 -0.00002 0.00000 -0.00022 -0.00022 2.07382 R36 2.07323 0.00010 0.00000 0.00146 0.00146 2.07469 R37 2.07789 0.00001 0.00000 0.00012 0.00012 2.07801 A1 1.98214 -0.00028 0.00000 -0.00206 -0.00206 1.98008 A2 1.92679 0.00010 0.00000 0.00363 0.00363 1.93042 A3 1.90425 0.00005 0.00000 -0.00154 -0.00155 1.90271 A4 1.88553 -0.00002 0.00000 0.00094 0.00094 1.88647 A5 1.90520 0.00013 0.00000 -0.00073 -0.00074 1.90446 A6 1.85559 0.00003 0.00000 -0.00013 -0.00013 1.85546 A7 1.97765 0.00008 0.00000 0.00058 0.00058 1.97823 A8 1.90611 -0.00004 0.00000 -0.00026 -0.00026 1.90585 A9 1.90964 -0.00002 0.00000 -0.00027 -0.00027 1.90937 A10 1.90778 -0.00003 0.00000 -0.00017 -0.00017 1.90762 A11 1.90889 -0.00001 0.00000 0.00028 0.00028 1.90917 A12 1.84936 0.00001 0.00000 -0.00022 -0.00022 1.84914 A13 1.94801 -0.00002 0.00000 -0.00041 -0.00041 1.94761 A14 1.93899 0.00001 0.00000 0.00049 0.00049 1.93948 A15 1.93870 -0.00001 0.00000 -0.00026 -0.00026 1.93844 A16 1.87978 0.00001 0.00000 -0.00046 -0.00046 1.87932 A17 1.87981 0.00001 0.00000 0.00060 0.00060 1.88041 A18 1.87544 0.00001 0.00000 0.00005 0.00005 1.87549 A19 1.91936 0.00023 0.00000 0.00170 0.00169 1.92105 A20 1.89549 -0.00010 0.00000 0.00200 0.00200 1.89749 A21 1.96098 -0.00009 0.00000 -0.00034 -0.00035 1.96063 A22 1.85676 -0.00002 0.00000 -0.00144 -0.00144 1.85531 A23 1.90980 -0.00009 0.00000 -0.00415 -0.00415 1.90565 A24 1.91853 0.00007 0.00000 0.00224 0.00224 1.92077 A25 2.06597 0.00008 0.00000 0.00491 0.00496 2.07093 A26 1.93882 0.00007 0.00000 -0.00380 -0.00380 1.93502 A27 1.85216 -0.00036 0.00000 0.00312 0.00313 1.85529 A28 1.93404 -0.00013 0.00000 -0.00208 -0.00211 1.93193 A29 1.87696 0.00039 0.00000 -0.00700 -0.00702 1.86994 A30 1.76830 -0.00008 0.00000 0.00503 0.00503 1.77333 A31 2.00161 0.00001 0.00000 -0.00519 -0.00520 1.99641 A32 2.10998 0.00003 0.00000 0.00283 0.00283 2.11280 A33 1.91809 -0.00020 0.00000 -0.00190 -0.00191 1.91618 A34 1.98487 -0.00010 0.00000 -0.00217 -0.00219 1.98268 A35 1.60038 0.00002 0.00000 0.00663 0.00664 1.60702 A36 1.75237 0.00026 0.00000 0.00233 0.00234 1.75471 A37 1.89146 -0.00003 0.00000 -0.00175 -0.00176 1.88970 A38 1.94778 -0.00011 0.00000 0.00037 0.00037 1.94815 A39 1.95356 0.00024 0.00000 0.00440 0.00440 1.95796 A40 1.88921 0.00005 0.00000 -0.00193 -0.00193 1.88728 A41 1.88137 -0.00010 0.00000 0.00064 0.00064 1.88201 A42 1.89825 -0.00006 0.00000 -0.00190 -0.00191 1.89634 A43 1.27085 -0.00012 0.00000 -0.00590 -0.00589 1.26496 A44 2.07661 0.00030 0.00000 0.02588 0.02588 2.10249 A45 1.95056 0.00004 0.00000 0.00765 0.00765 1.95821 A46 1.89280 -0.00005 0.00000 -0.00250 -0.00251 1.89029 A47 1.94810 -0.00010 0.00000 -0.00447 -0.00448 1.94362 A48 1.88734 -0.00004 0.00000 -0.00047 -0.00047 1.88688 A49 1.89568 0.00015 0.00000 -0.00108 -0.00108 1.89460 A50 1.88740 0.00001 0.00000 0.00080 0.00080 1.88820 A51 1.97417 -0.00007 0.00000 -0.00484 -0.00485 1.96932 A52 1.92815 0.00000 0.00000 -0.00303 -0.00305 1.92510 A53 1.91000 0.00026 0.00000 0.01151 0.01151 1.92151 A54 1.88139 -0.00004 0.00000 -0.00148 -0.00150 1.87988 A55 1.88904 -0.00006 0.00000 -0.00211 -0.00210 1.88694 A56 1.87823 -0.00009 0.00000 -0.00003 -0.00003 1.87820 A57 1.91489 0.00001 0.00000 0.00197 0.00197 1.91686 A58 1.97052 -0.00004 0.00000 -0.00040 -0.00040 1.97013 A59 1.91830 0.00010 0.00000 0.00004 0.00004 1.91835 A60 1.88958 0.00001 0.00000 -0.00068 -0.00068 1.88890 A61 1.87927 -0.00005 0.00000 -0.00046 -0.00046 1.87882 A62 1.88879 -0.00004 0.00000 -0.00054 -0.00054 1.88825 A63 1.91608 0.00001 0.00000 -0.00138 -0.00138 1.91470 A64 1.92817 -0.00003 0.00000 -0.00247 -0.00247 1.92570 A65 1.97012 0.00004 0.00000 0.00353 0.00353 1.97365 A66 1.87971 -0.00006 0.00000 -0.00243 -0.00244 1.87727 A67 1.88653 0.00003 0.00000 0.00150 0.00150 1.88803 A68 1.88044 0.00000 0.00000 0.00109 0.00109 1.88154 A69 0.75158 -0.00027 0.00000 -0.00245 -0.00246 0.74913 A70 2.88842 -0.00140 0.00000 -0.00152 -0.00152 2.88691 A71 2.94002 0.00010 0.00000 -0.00695 -0.00698 2.93304 D1 3.04022 0.00029 0.00000 0.09197 0.09197 3.13219 D2 -1.11189 0.00028 0.00000 0.09197 0.09197 -1.01992 D3 0.90514 0.00026 0.00000 0.09141 0.09141 0.99654 D4 -1.12236 0.00015 0.00000 0.09443 0.09443 -1.02793 D5 1.00872 0.00013 0.00000 0.09442 0.09442 1.10315 D6 3.02575 0.00011 0.00000 0.09386 0.09387 3.11961 D7 0.91076 0.00028 0.00000 0.09544 0.09544 1.00620 D8 3.04184 0.00026 0.00000 0.09544 0.09543 3.13727 D9 -1.22432 0.00024 0.00000 0.09488 0.09488 -1.12944 D10 -1.08348 0.00001 0.00000 0.01197 0.01197 -1.07151 D11 0.94180 0.00006 0.00000 0.01232 0.01232 0.95412 D12 3.06790 0.00003 0.00000 0.01632 0.01632 3.08422 D13 3.05622 0.00008 0.00000 0.00802 0.00802 3.06424 D14 -1.20169 0.00013 0.00000 0.00837 0.00837 -1.19332 D15 0.92442 0.00010 0.00000 0.01236 0.01237 0.93678 D16 1.04545 -0.00002 0.00000 0.00805 0.00805 1.05350 D17 3.07073 0.00003 0.00000 0.00840 0.00840 3.07913 D18 -1.08635 -0.00000 0.00000 0.01239 0.01240 -1.07395 D19 3.10755 0.00003 0.00000 0.03667 0.03667 -3.13897 D20 -1.07728 0.00003 0.00000 0.03614 0.03614 -1.04114 D21 1.00935 0.00004 0.00000 0.03636 0.03636 1.04571 D22 0.97740 0.00005 0.00000 0.03673 0.03673 1.01413 D23 3.07576 0.00005 0.00000 0.03620 0.03620 3.11196 D24 -1.12080 0.00006 0.00000 0.03642 0.03642 -1.08438 D25 -1.04014 0.00006 0.00000 0.03693 0.03693 -1.00321 D26 1.05822 0.00006 0.00000 0.03640 0.03640 1.09462 D27 -3.13833 0.00007 0.00000 0.03661 0.03661 -3.10172 D28 3.11195 0.00016 0.00000 0.02869 0.02868 3.14062 D29 0.84531 0.00020 0.00000 0.03098 0.03099 0.87629 D30 -1.06217 0.00044 0.00000 0.02523 0.02525 -1.03692 D31 0.97473 -0.00000 0.00000 0.02971 0.02970 1.00443 D32 -1.29190 0.00004 0.00000 0.03200 0.03200 -1.25990 D33 3.08381 0.00028 0.00000 0.02625 0.02626 3.11007 D34 -1.05830 0.00003 0.00000 0.03257 0.03256 -1.02574 D35 2.95825 0.00007 0.00000 0.03487 0.03487 2.99312 D36 1.05078 0.00031 0.00000 0.02912 0.02913 1.07991 D37 -2.97366 -0.00003 0.00000 0.02101 0.02102 -2.95264 D38 0.82630 0.00009 0.00000 0.02903 0.02903 0.85532 D39 -1.20050 -0.00011 0.00000 0.02549 0.02549 -1.17501 D40 -0.70484 0.00002 0.00000 0.01792 0.01793 -0.68690 D41 3.09512 0.00014 0.00000 0.02594 0.02594 3.12106 D42 1.06832 -0.00006 0.00000 0.02240 0.02241 1.09073 D43 1.21321 0.00007 0.00000 0.01920 0.01919 1.23240 D44 -1.27003 0.00020 0.00000 0.02721 0.02720 -1.24282 D45 2.98636 -0.00000 0.00000 0.02368 0.02367 3.01003 D46 -1.73234 0.00039 0.00000 0.14068 0.14074 -1.59160 D47 0.55624 0.00035 0.00000 0.14540 0.14530 0.70154 D48 2.58323 0.00053 0.00000 0.14353 0.14357 2.72680 D49 1.11687 0.00002 0.00000 0.00624 0.00623 1.12311 D50 -3.08769 -0.00000 0.00000 0.00296 0.00296 -3.08473 D51 -0.95555 0.00002 0.00000 0.00393 0.00393 -0.95162 D52 -1.37214 0.00011 0.00000 0.01525 0.01525 -1.35690 D53 0.70648 0.00008 0.00000 0.01198 0.01198 0.71846 D54 2.83861 0.00010 0.00000 0.01294 0.01294 2.85156 D55 -3.05672 -0.00002 0.00000 0.00727 0.00727 -3.04945 D56 -0.97810 -0.00004 0.00000 0.00400 0.00400 -0.97410 D57 1.15404 -0.00002 0.00000 0.00496 0.00496 1.15900 D58 1.80031 -0.00000 0.00000 0.00318 0.00318 1.80348 D59 -2.43968 -0.00003 0.00000 -0.00008 -0.00009 -2.43976 D60 -0.44129 -0.00009 0.00000 -0.00060 -0.00060 -0.44189 D61 -0.78194 -0.00006 0.00000 -0.00176 -0.00176 -0.78370 D62 -2.86033 -0.00011 0.00000 -0.00261 -0.00262 -2.86295 D63 1.37827 -0.00008 0.00000 0.00034 0.00033 1.37860 D64 0.65388 -0.00034 0.00000 -0.00093 -0.00093 0.65295 D65 1.10750 -0.00004 0.00000 -0.09509 -0.09509 1.01241 D66 -3.09682 -0.00011 0.00000 -0.09265 -0.09266 3.09370 D67 -1.01938 -0.00019 0.00000 -0.09595 -0.09594 -1.11531 D68 3.03376 0.00018 0.00000 0.05841 0.05840 3.09216 D69 -1.13873 0.00007 0.00000 0.05097 0.05098 -1.08775 D70 0.92622 0.00012 0.00000 0.05618 0.05618 0.98240 D71 0.95168 0.00025 0.00000 0.05720 0.05719 1.00887 D72 3.06237 0.00014 0.00000 0.04976 0.04977 3.11214 D73 -1.15587 0.00019 0.00000 0.05497 0.05498 -1.10089 D74 -1.09266 0.00018 0.00000 0.05709 0.05708 -1.03557 D75 1.01804 0.00007 0.00000 0.04965 0.04966 1.06770 D76 3.08299 0.00012 0.00000 0.05486 0.05487 3.13786 D77 1.01049 -0.00000 0.00000 0.01998 0.01998 1.03048 D78 3.11974 -0.00000 0.00000 0.02024 0.02024 3.13999 D79 -1.05278 -0.00001 0.00000 0.01932 0.01932 -1.03346 D80 3.12872 -0.00001 0.00000 0.02747 0.02747 -3.12700 D81 -1.04521 -0.00001 0.00000 0.02773 0.02773 -1.01749 D82 1.06544 -0.00002 0.00000 0.02681 0.02680 1.09225 D83 -1.10480 0.00015 0.00000 0.02637 0.02637 -1.07843 D84 1.00445 0.00014 0.00000 0.02663 0.02663 1.03108 D85 3.11511 0.00014 0.00000 0.02570 0.02571 3.14081 D86 -0.98044 0.00010 0.00000 0.01228 0.01227 -0.96817 D87 1.09009 0.00002 0.00000 0.00692 0.00692 1.09701 D88 -3.08638 0.00003 0.00000 0.00898 0.00897 -3.07741 D89 -3.13868 0.00002 0.00000 0.00634 0.00634 -3.13234 D90 -1.06815 -0.00007 0.00000 0.00098 0.00098 -1.06717 D91 1.03856 -0.00005 0.00000 0.00304 0.00304 1.04160 D92 1.10021 -0.00002 0.00000 0.00704 0.00704 1.10725 D93 -3.11245 -0.00010 0.00000 0.00168 0.00169 -3.11076 D94 -1.00573 -0.00009 0.00000 0.00374 0.00374 -1.00199 Item Value Threshold Converged? Maximum Force 0.001851 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.556671 0.001800 NO RMS Displacement 0.114277 0.001200 NO Predicted change in Energy=-3.686865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217864 -0.077659 -0.243918 2 6 0 0.618675 -0.118812 1.235022 3 6 0 2.135438 -0.141026 1.452729 4 1 0 2.389628 -0.172992 2.519070 5 1 0 2.590722 -1.017943 0.975206 6 1 0 2.608628 0.750649 1.022852 7 1 0 0.190204 0.753443 1.750289 8 1 0 0.168408 -1.002476 1.711187 9 6 0 -1.300825 -0.068583 -0.465088 10 1 0 -1.748267 -0.987898 -0.054157 11 1 0 -1.735170 0.766710 0.103009 12 6 0 -1.672215 0.053672 -1.944009 13 6 0 -3.066767 0.074242 -2.306946 14 1 0 -3.254679 -0.023741 -3.373933 15 6 0 -4.038683 0.984921 -1.604877 16 1 0 -3.751424 2.025902 -1.817488 17 1 0 -5.060211 0.834655 -1.961071 18 1 0 -4.022882 0.848195 -0.520935 19 1 0 -1.125310 -0.683178 -2.546804 20 1 0 0.639171 0.810511 -0.734031 21 1 0 0.652064 -0.949810 -0.757871 22 1 0 -1.170426 1.129553 -2.344842 23 8 0 -0.183785 2.135148 -2.738475 24 6 0 -0.519518 3.479026 -2.756746 25 6 0 -1.009813 3.980003 -1.371428 26 1 0 -1.232050 5.056916 -1.361285 27 1 0 -1.922854 3.447920 -1.075440 28 1 0 -0.247303 3.781696 -0.607201 29 6 0 0.744661 4.292141 -3.144123 30 1 0 1.107245 3.970052 -4.128821 31 1 0 0.560865 5.375623 -3.182819 32 1 0 1.545809 4.106314 -2.417455 33 6 0 -1.624763 3.771664 -3.807462 34 1 0 -1.301085 3.415858 -4.793851 35 1 0 -2.548077 3.236841 -3.549009 36 1 0 -1.867726 4.840844 -3.891226 37 35 0 -4.048749 -2.043977 -1.851661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532843 0.000000 3 C 2.561194 1.532469 0.000000 4 H 3.515644 2.188147 1.096685 0.000000 5 H 2.828578 2.182868 1.097404 1.771411 0.000000 6 H 2.829585 2.181946 1.097172 1.771933 1.769325 7 H 2.160638 1.099962 2.161609 2.507344 3.082378 8 H 2.163370 1.100153 2.162893 2.504903 2.531702 9 C 1.534736 2.564640 3.935883 4.747161 4.256744 10 H 2.174906 2.831909 4.251007 4.940419 4.459520 11 H 2.155843 2.757932 4.198493 4.871791 4.760154 12 C 2.545576 3.922266 5.106267 6.038959 5.276629 13 C 3.881746 5.115201 6.422182 7.288607 6.631182 14 H 4.675303 6.021161 7.236283 8.161370 7.353378 15 C 4.593417 5.565450 6.981152 7.724693 7.390352 16 H 4.759868 5.745902 7.074252 7.832841 7.568815 17 H 5.624857 6.585884 8.023924 8.751407 8.401823 18 H 4.349468 5.055942 6.542081 7.169710 7.032829 19 H 2.733872 4.202642 5.188706 6.186935 5.130840 20 H 1.098434 2.177437 2.815343 3.822832 3.173845 21 H 1.101510 2.159467 2.782316 3.789580 2.601268 22 H 2.792596 4.192222 5.192750 6.166705 5.457169 23 O 3.358668 4.638206 5.303391 6.292197 5.606363 24 C 4.416791 5.493098 6.154124 7.045183 6.619954 25 C 4.386695 5.123069 5.903503 6.628691 6.591662 26 H 5.451111 6.078992 6.802738 7.451553 7.548290 27 H 4.207589 4.951684 5.978454 6.680494 6.672440 28 H 3.904225 4.399734 5.030757 5.689160 5.796114 29 C 5.271039 6.216855 6.535922 7.396965 6.969491 30 H 5.680443 6.762272 7.007985 7.937493 7.289163 31 H 6.204278 7.050495 7.375703 8.163519 7.892223 32 H 4.898298 5.661436 5.776321 6.587395 6.233779 33 C 5.559803 6.752441 7.557636 8.467624 7.973993 34 H 5.934118 7.247529 7.967488 8.943155 8.251471 35 H 5.436907 6.646478 7.639547 8.534018 8.060953 36 H 6.468711 7.553728 8.330799 9.184527 8.825266 37 Br 4.965403 5.917662 7.265286 8.003534 7.288793 6 7 8 9 10 6 H 0.000000 7 H 2.525460 0.000000 8 H 3.082520 1.756490 0.000000 9 C 4.262502 2.794063 2.786929 0.000000 10 H 4.813006 3.169536 2.605819 1.101912 0.000000 11 H 4.440152 2.533924 3.056119 1.099593 1.761681 12 C 5.254870 4.195965 4.226559 1.529734 2.159212 13 C 6.614769 5.246935 5.269826 2.555658 2.818091 14 H 7.369516 6.223254 6.207568 3.504417 3.770914 15 C 7.151683 5.403166 5.713636 3.147198 3.397462 16 H 7.081247 5.466682 6.081752 3.495897 4.025539 17 H 8.229334 6.430214 6.648232 4.145696 4.234028 18 H 6.809531 4.787226 5.096496 2.872838 2.960235 19 H 5.361025 4.717994 4.461630 2.177631 2.587319 20 H 2.639882 2.525208 3.080200 2.146793 3.065350 21 H 3.144945 3.066798 2.516534 2.162419 2.501650 22 H 5.076039 4.331613 4.773824 2.232937 3.172497 23 O 4.884873 4.711473 5.456026 3.357453 4.405290 24 C 5.613794 5.314684 6.365495 4.295074 5.363508 25 C 5.408735 4.647133 5.976271 4.158989 5.192356 26 H 6.243304 5.497688 6.936685 5.203713 6.206032 27 H 5.675599 4.439590 5.651963 3.622877 4.555214 28 H 4.472209 3.862575 5.332545 3.994339 5.030683 29 C 5.777561 6.065070 7.206877 5.511547 6.606163 30 H 6.257670 6.763984 7.727429 5.960899 7.024109 31 H 6.578098 6.770339 8.048942 6.363279 7.457547 32 H 4.921969 5.518106 6.711383 5.417086 6.510538 33 C 7.097891 6.579693 7.514211 5.101362 6.062671 34 H 7.498214 7.220676 7.999787 5.556934 6.485194 35 H 7.326299 6.461269 7.281535 4.689566 5.540948 36 H 7.804845 7.264201 8.347291 6.013508 6.979370 37 Br 7.771320 6.226421 5.618097 3.657301 3.104600 11 12 13 14 15 11 H 0.000000 12 C 2.168564 0.000000 13 C 2.839109 1.441152 0.000000 14 H 3.875932 2.134213 1.087830 0.000000 15 C 2.875876 2.565619 1.505609 2.182114 0.000000 16 H 3.056003 2.868590 2.125395 2.621129 1.100620 17 H 3.914197 3.476887 2.161407 2.448055 1.092234 18 H 2.372672 2.860427 2.168639 3.080586 1.092645 19 H 3.081495 1.097914 2.097730 2.377648 3.486764 20 H 2.517947 2.716498 4.092692 4.777775 4.761419 21 H 3.063730 2.795742 4.156683 4.792079 5.144289 22 H 2.538221 1.252987 2.170535 2.594846 2.965698 23 O 3.514747 2.679392 3.570033 3.807230 4.179510 24 C 4.124641 3.704362 4.275903 4.486804 4.464514 25 C 3.609067 4.022773 4.512342 5.007936 4.266037 26 H 4.561047 5.056259 5.393283 5.827080 4.951532 27 H 2.934767 3.512570 3.769197 4.371414 3.289894 28 H 3.436319 4.208989 4.958197 5.583947 4.815793 29 C 5.396490 5.024558 5.746175 5.888496 6.015594 30 H 6.020724 5.276063 5.993242 5.962099 6.462344 31 H 6.108234 5.902919 6.483171 6.614230 6.551642 32 H 5.317003 5.196512 6.127453 6.404444 6.449026 33 C 4.932922 4.159107 4.242859 4.153273 4.294686 34 H 5.584412 4.423079 4.524238 4.202802 4.855250 35 H 4.483258 3.670929 3.437120 3.340859 3.327567 36 H 5.707019 5.171740 5.164121 5.084823 4.980823 37 Br 4.131990 3.171209 2.378744 2.651266 3.038951 16 17 18 19 20 16 H 0.000000 17 H 1.775559 0.000000 18 H 1.772493 1.774888 0.000000 19 H 3.842850 4.257975 3.852944 0.000000 20 H 4.682775 5.830024 4.667074 2.937797 0.000000 21 H 5.419258 6.104269 5.014388 2.535830 1.760530 22 H 2.782642 3.919780 3.397397 1.824505 2.443592 23 O 3.686217 5.106385 4.616535 2.977612 2.539629 24 C 3.665923 5.314480 4.918707 4.211295 3.543290 25 C 3.396162 5.162037 4.428335 4.810417 3.629201 26 H 3.967670 5.730798 5.119400 5.862212 4.682613 27 H 2.432373 4.178099 3.387649 4.457237 3.692758 28 H 4.102007 5.803628 4.782035 4.946519 3.103201 29 C 5.206783 6.859327 6.439825 5.348587 4.235731 30 H 5.720896 7.250337 7.005787 5.398114 4.661158 31 H 5.628552 7.328681 6.970937 6.321137 5.181017 32 H 5.722653 7.385902 6.724764 5.485512 3.810278 33 C 3.395639 4.882365 5.009880 4.656644 4.831128 34 H 4.098155 5.368266 5.679690 4.677843 5.199477 35 H 2.431580 3.821370 4.129154 4.288966 4.895888 36 H 3.971474 5.474214 5.651974 5.733540 5.700526 37 Br 4.080868 3.053121 3.183734 3.298710 5.601231 21 22 23 24 25 21 H 0.000000 22 H 3.188055 0.000000 23 O 3.760107 1.462747 0.000000 24 C 4.998269 2.472523 1.385300 0.000000 25 C 5.238449 3.016355 2.440211 1.552570 0.000000 26 H 6.324140 4.049118 3.395914 2.223679 1.099651 27 H 5.105985 2.748155 2.741061 2.190230 1.097436 28 H 4.818580 3.302334 2.693971 2.187750 1.097629 29 C 5.760280 3.782642 2.383104 1.552214 2.513574 30 H 5.981266 4.054480 2.639450 2.184046 3.476385 31 H 6.774939 4.661404 3.354493 2.223926 2.774152 32 H 5.396053 4.030424 2.641978 2.184991 2.764295 33 C 6.064344 3.053921 2.428443 1.552807 2.521077 34 H 6.258033 3.352895 2.667048 2.182804 3.480815 35 H 5.963170 2.790807 2.731404 2.191206 2.767744 36 H 7.049747 4.080590 3.388995 2.226940 2.797579 37 Br 4.948860 4.312685 5.761030 6.616510 6.764177 26 27 28 29 30 26 H 0.000000 27 H 1.774200 0.000000 28 H 1.778919 1.771475 0.000000 29 C 2.769617 3.479626 2.771375 0.000000 30 H 3.783230 4.333274 3.777842 1.097652 0.000000 31 H 2.575675 3.784963 3.134892 1.099641 1.780191 32 H 3.120198 3.777051 2.568589 1.097459 1.771914 33 C 2.791035 2.767239 3.484131 2.514973 2.757989 34 H 3.805304 3.770173 4.332704 2.770298 2.559189 35 H 3.135400 2.560079 3.774209 3.481338 3.772951 36 H 2.617513 3.141963 3.812137 2.771968 3.108888 37 Br 7.654863 5.939939 7.066691 8.049449 8.242468 31 32 33 34 35 31 H 0.000000 32 H 1.779619 0.000000 33 C 2.782056 3.478023 0.000000 34 H 3.146897 3.772107 1.097419 0.000000 35 H 3.791306 4.335470 1.097880 1.771064 0.000000 36 H 2.585708 3.789955 1.099634 1.779438 1.775617 37 Br 8.835778 8.333383 6.597161 6.783504 5.746307 36 37 36 H 0.000000 37 Br 7.504495 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568813 2.296394 -0.317984 2 6 0 -0.720492 3.562126 0.533206 3 6 0 -1.649955 4.607292 -0.093041 4 1 0 -1.735585 5.500567 0.537392 5 1 0 -1.280402 4.927075 -1.075622 6 1 0 -2.659200 4.201722 -0.236999 7 1 0 -1.101580 3.285906 1.527384 8 1 0 0.270258 4.009335 0.702782 9 6 0 0.371878 1.253438 0.300688 10 1 0 1.385399 1.673078 0.405028 11 1 0 0.025598 1.026055 1.319261 12 6 0 0.442185 -0.030329 -0.528218 13 6 0 1.289018 -1.102906 -0.070645 14 1 0 1.433449 -1.901431 -0.795125 15 6 0 1.229764 -1.585346 1.354345 16 1 0 0.232363 -2.015527 1.531824 17 1 0 1.973894 -2.361101 1.547863 18 1 0 1.376483 -0.773789 2.071089 19 1 0 0.639589 0.196272 -1.584201 20 1 0 -1.545436 1.820746 -0.480842 21 1 0 -0.191357 2.576817 -1.314084 22 1 0 -0.726404 -0.479320 -0.580977 23 8 0 -2.146098 -0.609520 -0.908313 24 6 0 -2.975955 -1.402152 -0.132345 25 6 0 -2.989723 -0.956855 1.354933 26 1 0 -3.683091 -1.547694 1.970873 27 1 0 -1.987762 -1.056319 1.791449 28 1 0 -3.281364 0.098662 1.429876 29 6 0 -4.421373 -1.282254 -0.685301 30 1 0 -4.446808 -1.605327 -1.734022 31 1 0 -5.146368 -1.886958 -0.121452 32 1 0 -4.748815 -0.235323 -0.651635 33 6 0 -2.554577 -2.895286 -0.197151 34 1 0 -2.529435 -3.227602 -1.242743 35 1 0 -1.545773 -3.025287 0.216073 36 1 0 -3.233283 -3.559239 0.357574 37 35 0 3.570362 -0.444283 -0.212434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5099555 0.2618325 0.1872791 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.4346780110 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999867 0.000897 -0.001211 -0.016252 Ang= 1.87 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= 20972208. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 6.09D-15 for 1677 1097. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2088 663. Error on total polarization charges = 0.01019 SCF Done: E(RB3LYP) = -3080.64335976 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0068 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 -0.000006820 0.000183906 -0.000064944 2 6 0.000022493 0.000000750 0.000137754 3 6 0.000019870 -0.000031971 0.000033912 4 1 0.000043313 0.000030015 -0.000009734 5 1 0.000001809 -0.000003275 0.000010864 6 1 0.000043186 -0.000014890 -0.000044752 7 1 0.000038491 -0.000016617 0.000058597 8 1 0.000038877 0.000035167 0.000019028 9 6 -0.000052651 -0.000333627 -0.000181141 10 1 0.000075516 -0.000008699 0.000147285 11 1 0.000124989 0.000069712 -0.000022315 12 6 0.000081495 0.000346701 -0.000043333 13 6 0.000626439 -0.000585395 -0.000475806 14 1 -0.000155517 -0.000082222 0.000059840 15 6 -0.000614945 0.000570249 0.000323669 16 1 -0.000011592 0.000031265 0.000118403 17 1 0.000033181 -0.000111107 0.000065332 18 1 0.000056308 0.000093217 0.000209068 19 1 0.000049842 -0.000021385 0.000051751 20 1 -0.000384028 -0.000904949 0.000203851 21 1 -0.000026645 0.000016462 -0.000039320 22 1 0.000058042 0.000124462 0.000342069 23 8 0.000214465 0.000774869 -0.000666326 24 6 0.000415528 -0.000142541 0.000402856 25 6 -0.000396604 0.000330300 -0.000130996 26 1 0.000042722 0.000008392 0.000020973 27 1 -0.000026804 -0.000137653 0.000047498 28 1 0.000126059 0.000003328 -0.000389086 29 6 -0.000109898 0.000089705 -0.000113541 30 1 -0.000047844 0.000022144 0.000214050 31 1 0.000015353 0.000000290 -0.000087386 32 1 -0.000096230 -0.000128120 0.000061093 33 6 -0.000156241 -0.000258423 0.000030904 34 1 0.000108812 0.000052550 0.000001618 35 1 0.000100000 0.000086816 0.000026825 36 1 -0.000018125 -0.000043973 0.000032899 37 35 -0.000232844 -0.000045453 -0.000351459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904949 RMS 0.000228429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002185584 RMS 0.000282581 Search for a saddle point. Step number 79 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 17 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 57 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 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 --- -0.02947 0.00142 0.00193 0.00198 0.00261 Eigenvalues --- 0.00287 0.00428 0.00446 0.00638 0.00907 Eigenvalues --- 0.01085 0.01381 0.01748 0.02668 0.02835 Eigenvalues --- 0.03365 0.03379 0.03658 0.03909 0.04001 Eigenvalues --- 0.04032 0.04154 0.04185 0.04473 0.04565 Eigenvalues --- 0.04586 0.04605 0.04704 0.04724 0.04728 Eigenvalues --- 0.04850 0.04878 0.04907 0.05352 0.05989 Eigenvalues --- 0.06360 0.06661 0.06858 0.06992 0.07233 Eigenvalues --- 0.07495 0.07608 0.07786 0.08778 0.09827 Eigenvalues --- 0.10115 0.11441 0.11513 0.11772 0.11985 Eigenvalues --- 0.12288 0.12342 0.12493 0.12518 0.12909 Eigenvalues --- 0.13341 0.13605 0.13654 0.14276 0.14473 Eigenvalues --- 0.14601 0.15187 0.16130 0.16401 0.17484 Eigenvalues --- 0.17724 0.18082 0.18809 0.20262 0.22102 Eigenvalues --- 0.22906 0.24333 0.24560 0.25757 0.27907 Eigenvalues --- 0.28466 0.29565 0.31404 0.31950 0.32306 Eigenvalues --- 0.32471 0.32553 0.32698 0.32753 0.32920 Eigenvalues --- 0.33030 0.33085 0.33185 0.33277 0.33333 Eigenvalues --- 0.33449 0.33488 0.33593 0.33651 0.33862 Eigenvalues --- 0.33889 0.33987 0.34069 0.34244 0.34320 Eigenvalues --- 0.34482 0.38364 0.44199 0.62854 1.47182 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 R14 1 0.70843 -0.39866 -0.39760 0.11455 0.10389 D40 A71 D42 D62 D61 1 -0.10041 0.09934 -0.09466 0.09111 0.08930 RFO step: Lambda0=2.072492274D-07 Lambda=-1.90066837D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04132927 RMS(Int)= 0.00041606 Iteration 2 RMS(Cart)= 0.00066315 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89665 0.00030 0.00000 0.00075 0.00075 2.89740 R2 2.90023 -0.00013 0.00000 -0.00053 -0.00053 2.89970 R3 2.07574 -0.00097 0.00000 -0.00148 -0.00148 2.07426 R4 2.08155 -0.00001 0.00000 -0.00018 -0.00018 2.08137 R5 2.89595 0.00012 0.00000 0.00024 0.00024 2.89619 R6 2.07863 0.00002 0.00000 -0.00010 -0.00010 2.07852 R7 2.07899 -0.00004 0.00000 -0.00017 -0.00017 2.07881 R8 2.07243 0.00001 0.00000 -0.00002 -0.00002 2.07241 R9 2.07379 -0.00002 0.00000 -0.00006 -0.00006 2.07373 R10 2.07336 0.00003 0.00000 0.00006 0.00006 2.07341 R11 2.08231 0.00003 0.00000 0.00009 0.00009 2.08240 R12 2.07793 -0.00000 0.00000 -0.00003 -0.00003 2.07790 R13 2.89078 0.00039 0.00000 0.00061 0.00061 2.89139 R14 2.72338 0.00028 0.00000 -0.00033 -0.00033 2.72305 R15 2.07476 0.00001 0.00000 -0.00007 -0.00007 2.07469 R16 2.36780 0.00081 0.00000 0.00253 0.00253 2.37033 R17 2.05570 -0.00003 0.00000 -0.00042 -0.00042 2.05528 R18 2.84519 0.00088 0.00000 0.00659 0.00659 2.85178 R19 4.49517 -0.00007 0.00000 0.00370 0.00370 4.49887 R20 2.07987 -0.00000 0.00000 -0.00050 -0.00050 2.07937 R21 2.06402 -0.00004 0.00000 -0.00026 -0.00026 2.06376 R22 2.06480 0.00009 0.00000 0.00020 0.00021 2.06501 R23 6.01638 0.00020 0.00000 -0.01809 -0.01810 5.99829 R24 2.76419 0.00066 0.00000 0.00357 0.00357 2.76776 R25 2.61784 -0.00017 0.00000 -0.00024 -0.00024 2.61760 R26 2.93393 -0.00029 0.00000 -0.00107 -0.00107 2.93286 R27 2.93326 -0.00023 0.00000 -0.00124 -0.00124 2.93202 R28 2.93438 -0.00010 0.00000 0.00006 0.00006 2.93444 R29 2.07804 0.00000 0.00000 -0.00025 -0.00025 2.07779 R30 2.07385 0.00010 0.00000 -0.00011 -0.00011 2.07375 R31 2.07422 -0.00019 0.00000 -0.00091 -0.00091 2.07331 R32 2.07426 -0.00021 0.00000 -0.00062 -0.00062 2.07364 R33 2.07802 -0.00000 0.00000 -0.00008 -0.00008 2.07794 R34 2.07390 -0.00001 0.00000 0.00003 0.00003 2.07393 R35 2.07382 0.00003 0.00000 0.00009 0.00009 2.07391 R36 2.07469 -0.00012 0.00000 -0.00047 -0.00047 2.07422 R37 2.07801 -0.00005 0.00000 -0.00003 -0.00003 2.07798 A1 1.98008 0.00048 0.00000 0.00296 0.00296 1.98304 A2 1.93042 -0.00010 0.00000 -0.00179 -0.00179 1.92863 A3 1.90271 -0.00004 0.00000 0.00079 0.00079 1.90350 A4 1.88647 -0.00020 0.00000 -0.00147 -0.00146 1.88501 A5 1.90446 -0.00018 0.00000 -0.00011 -0.00011 1.90435 A6 1.85546 0.00001 0.00000 -0.00062 -0.00062 1.85484 A7 1.97823 -0.00009 0.00000 -0.00064 -0.00064 1.97760 A8 1.90585 0.00005 0.00000 0.00023 0.00023 1.90608 A9 1.90937 0.00009 0.00000 0.00048 0.00048 1.90985 A10 1.90762 -0.00001 0.00000 0.00006 0.00006 1.90768 A11 1.90917 0.00000 0.00000 -0.00011 -0.00011 1.90906 A12 1.84914 -0.00003 0.00000 0.00003 0.00003 1.84917 A13 1.94761 0.00005 0.00000 0.00020 0.00020 1.94781 A14 1.93948 0.00001 0.00000 -0.00002 -0.00002 1.93946 A15 1.93844 0.00002 0.00000 0.00006 0.00006 1.93850 A16 1.87932 -0.00002 0.00000 0.00003 0.00003 1.87934 A17 1.88041 -0.00004 0.00000 -0.00015 -0.00015 1.88026 A18 1.87549 -0.00002 0.00000 -0.00014 -0.00014 1.87535 A19 1.92105 -0.00043 0.00000 -0.00067 -0.00067 1.92038 A20 1.89749 0.00013 0.00000 -0.00059 -0.00059 1.89690 A21 1.96063 0.00025 0.00000 -0.00253 -0.00253 1.95810 A22 1.85531 0.00005 0.00000 0.00124 0.00124 1.85656 A23 1.90565 0.00021 0.00000 0.00365 0.00365 1.90929 A24 1.92077 -0.00022 0.00000 -0.00092 -0.00092 1.91984 A25 2.07093 -0.00028 0.00000 -0.00061 -0.00060 2.07033 A26 1.93502 -0.00025 0.00000 0.00092 0.00092 1.93594 A27 1.85529 0.00111 0.00000 0.00162 0.00162 1.85690 A28 1.93193 0.00035 0.00000 0.00136 0.00135 1.93328 A29 1.86994 -0.00086 0.00000 0.00010 0.00009 1.87004 A30 1.77333 -0.00002 0.00000 -0.00401 -0.00401 1.76931 A31 1.99641 0.00013 0.00000 0.00305 0.00305 1.99947 A32 2.11280 -0.00031 0.00000 -0.00157 -0.00158 2.11123 A33 1.91618 0.00048 0.00000 0.00367 0.00366 1.91984 A34 1.98268 0.00016 0.00000 0.00196 0.00195 1.98463 A35 1.60702 -0.00024 0.00000 -0.00496 -0.00496 1.60206 A36 1.75471 -0.00019 0.00000 -0.00411 -0.00410 1.75061 A37 1.88970 0.00008 0.00000 0.00158 0.00158 1.89128 A38 1.94815 -0.00000 0.00000 -0.00048 -0.00048 1.94766 A39 1.95796 -0.00007 0.00000 -0.00367 -0.00366 1.95430 A40 1.88728 0.00004 0.00000 0.00172 0.00172 1.88900 A41 1.88201 -0.00001 0.00000 -0.00013 -0.00013 1.88188 A42 1.89634 -0.00003 0.00000 0.00117 0.00116 1.89751 A43 1.26496 -0.00005 0.00000 0.00747 0.00747 1.27243 A44 2.10249 -0.00053 0.00000 -0.01444 -0.01444 2.08805 A45 1.95821 0.00030 0.00000 0.00001 0.00001 1.95821 A46 1.89029 0.00004 0.00000 0.00059 0.00060 1.89089 A47 1.94362 -0.00033 0.00000 -0.00183 -0.00183 1.94179 A48 1.88688 -0.00013 0.00000 -0.00025 -0.00025 1.88662 A49 1.89460 -0.00005 0.00000 -0.00040 -0.00040 1.89420 A50 1.88820 0.00017 0.00000 0.00202 0.00202 1.89022 A51 1.96932 0.00009 0.00000 0.00121 0.00120 1.97052 A52 1.92510 0.00005 0.00000 0.00147 0.00147 1.92657 A53 1.92151 -0.00053 0.00000 -0.00498 -0.00498 1.91653 A54 1.87988 0.00005 0.00000 0.00163 0.00163 1.88151 A55 1.88694 0.00015 0.00000 0.00094 0.00093 1.88788 A56 1.87820 0.00021 0.00000 -0.00019 -0.00019 1.87800 A57 1.91686 -0.00001 0.00000 -0.00038 -0.00038 1.91648 A58 1.97013 0.00012 0.00000 0.00105 0.00105 1.97117 A59 1.91835 -0.00025 0.00000 -0.00179 -0.00179 1.91655 A60 1.88890 -0.00003 0.00000 0.00011 0.00011 1.88901 A61 1.87882 0.00007 0.00000 0.00015 0.00015 1.87897 A62 1.88825 0.00011 0.00000 0.00088 0.00088 1.88913 A63 1.91470 -0.00011 0.00000 0.00070 0.00070 1.91540 A64 1.92570 -0.00002 0.00000 -0.00115 -0.00115 1.92455 A65 1.97365 0.00004 0.00000 0.00017 0.00017 1.97382 A66 1.87727 0.00009 0.00000 0.00052 0.00052 1.87779 A67 1.88803 0.00002 0.00000 -0.00055 -0.00055 1.88748 A68 1.88154 -0.00001 0.00000 0.00034 0.00034 1.88188 A69 0.74913 0.00014 0.00000 0.00291 0.00290 0.75203 A70 2.88691 0.00219 0.00000 0.01112 0.01112 2.89803 A71 2.93304 0.00005 0.00000 -0.00052 -0.00053 2.93251 D1 3.13219 0.00003 0.00000 -0.00131 -0.00131 3.13088 D2 -1.01992 -0.00001 0.00000 -0.00150 -0.00150 -1.02143 D3 0.99654 0.00003 0.00000 -0.00108 -0.00108 0.99547 D4 -1.02793 0.00004 0.00000 -0.00244 -0.00244 -1.03037 D5 1.10315 -0.00001 0.00000 -0.00263 -0.00263 1.10051 D6 3.11961 0.00003 0.00000 -0.00221 -0.00221 3.11740 D7 1.00620 -0.00003 0.00000 -0.00375 -0.00375 1.00245 D8 3.13727 -0.00007 0.00000 -0.00394 -0.00394 3.13333 D9 -1.12944 -0.00003 0.00000 -0.00352 -0.00352 -1.13296 D10 -1.07151 -0.00005 0.00000 -0.00988 -0.00988 -1.08139 D11 0.95412 -0.00015 0.00000 -0.00910 -0.00910 0.94501 D12 3.08422 -0.00018 0.00000 -0.01234 -0.01234 3.07188 D13 3.06424 -0.00010 0.00000 -0.00852 -0.00852 3.05572 D14 -1.19332 -0.00020 0.00000 -0.00774 -0.00774 -1.20106 D15 0.93678 -0.00023 0.00000 -0.01097 -0.01097 0.92581 D16 1.05350 0.00009 0.00000 -0.00694 -0.00694 1.04656 D17 3.07913 -0.00001 0.00000 -0.00616 -0.00616 3.07297 D18 -1.07395 -0.00004 0.00000 -0.00939 -0.00939 -1.08334 D19 -3.13897 -0.00005 0.00000 -0.00473 -0.00473 3.13949 D20 -1.04114 -0.00003 0.00000 -0.00457 -0.00457 -1.04571 D21 1.04571 -0.00005 0.00000 -0.00472 -0.00472 1.04099 D22 1.01413 -0.00004 0.00000 -0.00463 -0.00463 1.00950 D23 3.11196 -0.00002 0.00000 -0.00448 -0.00448 3.10748 D24 -1.08438 -0.00003 0.00000 -0.00462 -0.00462 -1.08900 D25 -1.00321 0.00000 0.00000 -0.00464 -0.00464 -1.00785 D26 1.09462 0.00002 0.00000 -0.00448 -0.00448 1.09014 D27 -3.10172 0.00000 0.00000 -0.00462 -0.00462 -3.10634 D28 3.14062 -0.00022 0.00000 -0.01644 -0.01644 3.12418 D29 0.87629 -0.00021 0.00000 -0.01883 -0.01883 0.85747 D30 -1.03692 -0.00064 0.00000 -0.01541 -0.01541 -1.05233 D31 1.00443 0.00002 0.00000 -0.01646 -0.01646 0.98797 D32 -1.25990 0.00002 0.00000 -0.01885 -0.01884 -1.27874 D33 3.11007 -0.00041 0.00000 -0.01543 -0.01543 3.09464 D34 -1.02574 -0.00004 0.00000 -0.01955 -0.01955 -1.04529 D35 2.99312 -0.00004 0.00000 -0.02194 -0.02193 2.97119 D36 1.07991 -0.00046 0.00000 -0.01852 -0.01852 1.06139 D37 -2.95264 0.00014 0.00000 -0.01333 -0.01333 -2.96597 D38 0.85532 0.00010 0.00000 -0.01943 -0.01943 0.83589 D39 -1.17501 0.00017 0.00000 -0.01585 -0.01585 -1.19086 D40 -0.68690 -0.00014 0.00000 -0.01115 -0.01114 -0.69805 D41 3.12106 -0.00017 0.00000 -0.01725 -0.01724 3.10382 D42 1.09073 -0.00011 0.00000 -0.01366 -0.01366 1.07707 D43 1.23240 -0.00045 0.00000 -0.01514 -0.01515 1.21725 D44 -1.24282 -0.00048 0.00000 -0.02124 -0.02124 -1.26407 D45 3.01003 -0.00042 0.00000 -0.01766 -0.01766 2.99237 D46 -1.59160 -0.00049 0.00000 -0.03230 -0.03229 -1.62389 D47 0.70154 -0.00043 0.00000 -0.03027 -0.03029 0.67124 D48 2.72680 -0.00065 0.00000 -0.03345 -0.03343 2.69337 D49 1.12311 -0.00015 0.00000 -0.00904 -0.00904 1.11407 D50 -3.08473 -0.00005 0.00000 -0.00620 -0.00621 -3.09093 D51 -0.95162 -0.00014 0.00000 -0.00769 -0.00769 -0.95932 D52 -1.35690 -0.00018 0.00000 -0.01549 -0.01549 -1.37238 D53 0.71846 -0.00008 0.00000 -0.01265 -0.01266 0.70580 D54 2.85156 -0.00017 0.00000 -0.01414 -0.01414 2.83742 D55 -3.04945 0.00014 0.00000 -0.00852 -0.00851 -3.05797 D56 -0.97410 0.00024 0.00000 -0.00568 -0.00568 -0.97978 D57 1.15900 0.00015 0.00000 -0.00717 -0.00717 1.15183 D58 1.80348 -0.00021 0.00000 -0.00166 -0.00166 1.80182 D59 -2.43976 -0.00006 0.00000 0.00038 0.00037 -2.43939 D60 -0.44189 0.00002 0.00000 0.00078 0.00079 -0.44110 D61 -0.78370 -0.00007 0.00000 0.00090 0.00090 -0.78280 D62 -2.86295 -0.00011 0.00000 0.00121 0.00121 -2.86174 D63 1.37860 -0.00014 0.00000 -0.00137 -0.00137 1.37722 D64 0.65295 0.00021 0.00000 -0.00079 -0.00079 0.65216 D65 1.01241 -0.00017 0.00000 -0.01341 -0.01341 0.99900 D66 3.09370 -0.00012 0.00000 -0.01334 -0.01333 3.08037 D67 -1.11531 -0.00009 0.00000 -0.01158 -0.01158 -1.12689 D68 3.09216 0.00008 0.00000 -0.00021 -0.00021 3.09195 D69 -1.08775 0.00024 0.00000 0.00373 0.00374 -1.08402 D70 0.98240 0.00020 0.00000 0.00131 0.00131 0.98372 D71 1.00887 -0.00007 0.00000 -0.00078 -0.00078 1.00809 D72 3.11214 0.00009 0.00000 0.00316 0.00316 3.11530 D73 -1.10089 0.00005 0.00000 0.00074 0.00074 -1.10015 D74 -1.03557 -0.00017 0.00000 -0.00282 -0.00282 -1.03839 D75 1.06770 -0.00001 0.00000 0.00112 0.00112 1.06882 D76 3.13786 -0.00005 0.00000 -0.00130 -0.00130 3.13656 D77 1.03048 -0.00026 0.00000 -0.00773 -0.00773 1.02275 D78 3.13999 -0.00022 0.00000 -0.00716 -0.00716 3.13283 D79 -1.03346 -0.00018 0.00000 -0.00660 -0.00660 -1.04006 D80 -3.12700 0.00006 0.00000 -0.00752 -0.00752 -3.13452 D81 -1.01749 0.00009 0.00000 -0.00695 -0.00695 -1.02443 D82 1.09225 0.00013 0.00000 -0.00639 -0.00639 1.08586 D83 -1.07843 0.00002 0.00000 -0.00704 -0.00704 -1.08548 D84 1.03108 0.00005 0.00000 -0.00647 -0.00647 1.02461 D85 3.14081 0.00009 0.00000 -0.00591 -0.00591 3.13490 D86 -0.96817 0.00002 0.00000 -0.01583 -0.01583 -0.98400 D87 1.09701 0.00005 0.00000 -0.01547 -0.01547 1.08154 D88 -3.07741 0.00005 0.00000 -0.01574 -0.01573 -3.09314 D89 -3.13234 -0.00011 0.00000 -0.01434 -0.01434 3.13651 D90 -1.06717 -0.00008 0.00000 -0.01397 -0.01397 -1.08114 D91 1.04160 -0.00008 0.00000 -0.01424 -0.01424 1.02736 D92 1.10725 -0.00002 0.00000 -0.01492 -0.01492 1.09233 D93 -3.11076 0.00001 0.00000 -0.01456 -0.01456 -3.12532 D94 -1.00199 0.00000 0.00000 -0.01482 -0.01482 -1.01681 Item Value Threshold Converged? Maximum Force 0.002186 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.137882 0.001800 NO RMS Displacement 0.041431 0.001200 NO Predicted change in Energy=-9.629353D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224255 -0.102434 -0.231633 2 6 0 0.629896 -0.138577 1.246532 3 6 0 2.146794 -0.195248 1.457876 4 1 0 2.405406 -0.217962 2.523378 5 1 0 2.577944 -1.089962 0.991164 6 1 0 2.639921 0.678053 1.012878 7 1 0 0.224909 0.748823 1.754765 8 1 0 0.160792 -1.006267 1.733554 9 6 0 -1.293758 -0.060670 -0.451748 10 1 0 -1.759957 -0.970476 -0.040381 11 1 0 -1.708943 0.784331 0.116286 12 6 0 -1.659686 0.073232 -1.931357 13 6 0 -3.052953 0.103729 -2.297812 14 1 0 -3.241166 0.027032 -3.366260 15 6 0 -4.027056 0.999761 -1.572813 16 1 0 -3.733697 2.045464 -1.749516 17 1 0 -5.046905 0.864421 -1.939237 18 1 0 -4.016270 0.827103 -0.493839 19 1 0 -1.113488 -0.660706 -2.538265 20 1 0 0.663426 0.771664 -0.729551 21 1 0 0.638123 -0.987542 -0.739975 22 1 0 -1.149870 1.149132 -2.326142 23 8 0 -0.164486 2.155235 -2.728548 24 6 0 -0.527710 3.491273 -2.770655 25 6 0 -1.059986 3.997560 -1.403518 26 1 0 -1.305014 5.069407 -1.410096 27 1 0 -1.966179 3.447977 -1.118883 28 1 0 -0.307757 3.823390 -0.624064 29 6 0 0.726718 4.326865 -3.138787 30 1 0 1.122839 3.995969 -4.107145 31 1 0 0.520124 5.405038 -3.201868 32 1 0 1.511218 4.170834 -2.387345 33 6 0 -1.616216 3.745038 -3.848644 34 1 0 -1.257734 3.398406 -4.826279 35 1 0 -2.526696 3.180377 -3.609939 36 1 0 -1.892367 4.805364 -3.941444 37 35 0 -4.047671 -2.021230 -1.894297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533240 0.000000 3 C 2.561096 1.532598 0.000000 4 H 3.515801 2.188395 1.096673 0.000000 5 H 2.830247 2.182943 1.097372 1.771393 0.000000 6 H 2.827263 2.182127 1.097202 1.771850 1.769235 7 H 2.161115 1.099906 2.161725 2.505995 3.082368 8 H 2.164001 1.100061 2.162857 2.506699 2.529975 9 C 1.534456 2.567230 3.937279 4.749730 4.258112 10 H 2.174206 2.838943 4.255402 4.948675 4.460465 11 H 2.155146 2.756699 4.198350 4.870992 4.759810 12 C 2.543453 3.922503 5.103750 6.037751 5.277467 13 C 3.879650 5.117076 6.421210 7.289791 6.629424 14 H 4.674590 6.024152 7.235455 8.162821 7.355058 15 C 4.592084 5.561630 6.980655 7.722577 7.386945 16 H 4.752138 5.726019 7.063166 7.814686 7.561682 17 H 5.624575 6.586441 8.025744 8.753481 8.399118 18 H 4.349120 5.054532 6.545055 7.171729 7.025955 19 H 2.724293 4.199607 5.178342 6.180523 5.125212 20 H 1.097653 2.175907 2.814274 3.820393 3.176775 21 H 1.101415 2.160329 2.781072 3.790121 2.601968 22 H 2.800286 4.194015 5.195588 6.166586 5.469429 23 O 3.388624 4.657669 5.328501 6.310241 5.646989 24 C 4.463946 5.536575 6.214812 7.098478 6.692092 25 C 4.453374 5.194815 6.004219 6.723101 6.697158 26 H 5.520451 6.158299 6.917863 7.562785 7.666893 27 H 4.265048 5.019778 6.068716 6.768747 6.759752 28 H 3.981097 4.480570 5.148665 5.796566 5.922607 29 C 5.321908 6.259439 6.602683 7.452084 7.058722 30 H 5.711738 6.782280 7.041608 7.960278 7.346889 31 H 6.264351 7.108586 7.464749 8.243232 8.000073 32 H 4.956227 5.705508 5.852551 6.646526 6.342571 33 C 5.592240 6.788837 7.605606 8.513606 8.024460 34 H 5.963467 7.276843 7.999735 8.972969 8.288578 35 H 5.455046 6.675690 7.675877 8.572743 8.090939 36 H 6.506095 7.597333 8.394855 9.246545 8.892085 37 Br 4.969465 5.940440 7.276171 8.025574 7.286421 6 7 8 9 10 6 H 0.000000 7 H 2.527388 0.000000 8 H 3.082595 1.756389 0.000000 9 C 4.262003 2.798272 2.790235 0.000000 10 H 4.815177 3.180916 2.614843 1.101958 0.000000 11 H 4.441598 2.534888 3.052492 1.099576 1.762525 12 C 5.246041 4.194713 4.232143 1.530058 2.162215 13 C 6.610547 5.252038 5.273724 2.555337 2.814560 14 H 7.361241 6.225717 6.216843 3.506348 3.774981 15 C 7.158064 5.405085 5.700376 3.138825 3.371931 16 H 7.079805 5.443512 6.050776 3.474667 3.989071 17 H 8.236322 6.438247 6.641459 4.141803 4.216222 18 H 6.826221 4.801036 5.076453 2.863911 2.920251 19 H 5.337693 4.712556 4.471201 2.178553 2.598712 20 H 2.636543 2.522824 3.079053 2.144883 3.063134 21 H 3.139091 3.067480 2.519234 2.162020 2.498102 22 H 5.072818 4.324819 4.779614 2.235549 3.176421 23 O 4.903574 4.714840 5.478253 3.371840 4.420615 24 C 5.680072 5.344801 6.402328 4.310506 5.374015 25 C 5.526971 4.709564 6.030739 4.174895 5.198989 26 H 6.381011 5.569960 6.996066 5.218836 6.209934 27 H 5.782131 4.510449 5.700938 3.634257 4.552848 28 H 4.611023 3.923713 5.394765 4.010962 5.042888 29 C 5.848974 6.082848 7.245846 5.527474 6.621593 30 H 6.286870 6.761081 7.749946 5.971448 7.036666 31 H 6.678474 6.807033 8.098910 6.381794 7.472681 32 H 5.003499 5.524656 6.753357 5.433236 6.530076 33 C 7.152307 6.615530 7.542784 5.111389 6.062970 34 H 7.529129 7.247666 8.027750 5.577009 6.499553 35 H 7.370616 6.501063 7.300924 4.690276 5.528039 36 H 7.881728 7.306516 8.378313 6.017857 6.971095 37 Br 7.775712 6.264487 5.648240 3.675430 3.126456 11 12 13 14 15 11 H 0.000000 12 C 2.168163 0.000000 13 C 2.845602 1.440976 0.000000 14 H 3.879347 2.135922 1.087607 0.000000 15 C 2.876301 2.567382 1.509097 2.186385 0.000000 16 H 3.028416 2.867802 2.129408 2.632587 1.100354 17 H 3.920915 3.478404 2.164041 2.449144 1.092097 18 H 2.387015 2.861515 2.169232 3.080861 1.092754 19 H 3.080477 1.097877 2.098500 2.384444 3.489717 20 H 2.518677 2.707211 4.088649 4.769963 4.771136 21 H 3.062913 2.797242 4.152322 4.793290 5.138764 22 H 2.532014 1.254324 2.171496 2.591230 2.977922 23 O 3.515367 2.684376 3.568956 3.794981 4.194078 24 C 4.130046 3.697134 4.251575 4.440558 4.459583 25 C 3.613280 4.004823 4.464706 4.937104 4.221251 26 H 4.566714 5.035800 5.338660 5.744633 4.898776 27 H 2.947342 3.484675 3.708767 4.287093 3.232186 28 H 3.427437 4.195285 4.916647 5.526017 4.765101 29 C 5.392355 5.024561 5.729576 5.855290 6.010014 30 H 6.014232 5.278671 5.988360 5.945243 6.474683 31 H 6.109814 5.898638 6.456631 6.564852 6.537365 32 H 5.301510 5.201241 6.114002 6.380794 6.433634 33 C 4.949248 4.142468 4.210514 4.086163 4.304429 34 H 5.609450 4.427067 4.524473 4.175143 4.899764 35 H 4.504942 3.636440 3.385910 3.242442 3.340067 36 H 5.715551 5.146617 5.114085 4.998255 4.964869 37 Br 4.169324 3.176573 2.380701 2.648113 3.038119 16 17 18 19 20 16 H 0.000000 17 H 1.776337 0.000000 18 H 1.772280 1.775606 0.000000 19 H 3.848503 4.261058 3.849597 0.000000 20 H 4.690158 5.837792 4.685956 2.912139 0.000000 21 H 5.415821 6.098159 5.001690 2.531563 1.759419 22 H 2.795008 3.926530 3.417205 1.822590 2.445327 23 O 3.702677 5.111479 4.646945 2.977639 2.568208 24 C 3.662163 5.292894 4.944871 4.199533 3.602941 25 C 3.328531 5.098929 4.429326 4.794784 3.718976 26 H 3.893320 5.653640 5.117381 5.843256 4.775823 27 H 2.342832 4.103488 3.385637 4.429786 3.772141 28 H 4.020538 5.739747 4.769462 4.941709 3.204271 29 C 5.199054 6.838287 6.460652 5.350033 4.295099 30 H 5.740107 7.250666 7.036202 5.398811 4.692051 31 H 5.611689 7.294056 6.990693 6.316828 5.253669 32 H 5.695011 7.358135 6.731941 5.500512 3.875743 33 C 3.431998 4.869642 5.052655 4.623896 4.875085 34 H 4.174603 5.395731 5.743793 4.661782 5.231998 35 H 2.491195 3.808720 4.179331 4.230787 4.927007 36 H 3.976442 5.430559 5.676576 5.696796 5.754917 37 Br 4.081366 3.054091 3.174157 3.297749 5.599226 21 22 23 24 25 21 H 0.000000 22 H 3.205967 0.000000 23 O 3.804688 1.464634 0.000000 24 C 5.053971 2.463798 1.385173 0.000000 25 C 5.308023 2.995473 2.439629 1.552001 0.000000 26 H 6.396208 4.028867 3.395810 2.223922 1.099517 27 H 5.157499 2.721861 2.740128 2.190757 1.097380 28 H 4.904406 3.279921 2.689261 2.183239 1.097147 29 C 5.831387 3.778884 2.382965 1.551556 2.512352 30 H 6.033918 4.054832 2.635534 2.182943 3.474814 31 H 6.851272 4.654945 3.354690 2.224050 2.777014 32 H 5.484977 4.026887 2.643302 2.183108 2.758447 33 C 6.094521 3.045361 2.426852 1.552836 2.520278 34 H 6.287186 3.364752 2.672291 2.183380 3.480428 35 H 5.968611 2.769429 2.721727 2.190205 2.772602 36 H 7.085941 4.065531 3.388197 2.227076 2.790426 37 Br 4.935346 4.316821 5.763502 6.598926 6.737430 26 27 28 29 30 26 H 0.000000 27 H 1.775100 0.000000 28 H 1.779024 1.770916 0.000000 29 C 2.769057 3.479102 2.765404 0.000000 30 H 3.784286 4.332671 3.769383 1.097325 0.000000 31 H 2.579579 3.788221 3.135613 1.099599 1.779963 32 H 3.113457 3.771447 2.557058 1.097475 1.771759 33 C 2.792368 2.768089 3.480821 2.516299 2.762646 34 H 3.803260 3.774803 4.329166 2.765450 2.557609 35 H 3.146467 2.567323 3.775262 3.481540 3.772467 36 H 2.611977 3.132858 3.805295 2.780796 3.126348 37 Br 7.617989 5.903059 7.054080 8.040017 8.236356 31 32 33 34 35 31 H 0.000000 32 H 1.780162 0.000000 33 C 2.781702 3.478152 0.000000 34 H 3.134655 3.769899 1.097467 0.000000 35 H 3.794569 4.333646 1.097632 1.771238 0.000000 36 H 2.593587 3.795029 1.099619 1.779107 1.775628 37 Br 8.816119 8.335827 6.556012 6.764076 5.684497 36 37 36 H 0.000000 37 Br 7.445706 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543356 2.329306 -0.316544 2 6 0 -0.702596 3.593948 0.535599 3 6 0 -1.603547 4.651608 -0.111315 4 1 0 -1.699659 5.541959 0.521717 5 1 0 -1.202264 4.973613 -1.080598 6 1 0 -2.611844 4.256462 -0.287522 7 1 0 -1.112760 3.318854 1.518392 8 1 0 0.288163 4.029479 0.732689 9 6 0 0.369457 1.271469 0.317736 10 1 0 1.387579 1.675241 0.439008 11 1 0 0.001354 1.049742 1.329865 12 6 0 0.427799 -0.013383 -0.511015 13 6 0 1.264113 -1.093387 -0.052122 14 1 0 1.392904 -1.901321 -0.768741 15 6 0 1.215390 -1.557247 1.383091 16 1 0 0.211413 -1.960749 1.583079 17 1 0 1.945351 -2.346456 1.575392 18 1 0 1.392186 -0.737670 2.083910 19 1 0 0.625502 0.210216 -1.567543 20 1 0 -1.520750 1.866003 -0.503343 21 1 0 -0.140565 2.608531 -1.302904 22 1 0 -0.745862 -0.452441 -0.566503 23 8 0 -2.165017 -0.587846 -0.902386 24 6 0 -2.974824 -1.409981 -0.136218 25 6 0 -2.969709 -1.006351 1.362369 26 1 0 -3.647314 -1.620143 1.973146 27 1 0 -1.959964 -1.103528 1.780957 28 1 0 -3.272137 0.043209 1.465774 29 6 0 -4.429445 -1.290261 -0.662594 30 1 0 -4.466590 -1.577010 -1.721140 31 1 0 -5.138745 -1.922952 -0.109680 32 1 0 -4.767543 -0.248848 -0.587763 33 6 0 -2.536248 -2.895340 -0.248727 34 1 0 -2.537925 -3.203643 -1.301998 35 1 0 -1.514221 -3.019900 0.131721 36 1 0 -3.189295 -3.581347 0.309919 37 35 0 3.557169 -0.476481 -0.222580 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5019344 0.2633570 0.1871683 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.6426275876 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000501 -0.000358 0.002128 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= 20908800. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 1016. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1783 754. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1738 1097. Error on total polarization charges = 0.01015 SCF Done: E(RB3LYP) = -3080.64348364 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0068 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 0.000056810 -0.000017081 -0.000008898 2 6 -0.000011763 0.000003966 -0.000024170 3 6 0.000002616 -0.000010537 -0.000009737 4 1 0.000005894 0.000006869 -0.000008624 5 1 0.000001834 -0.000013457 0.000000540 6 1 0.000010437 -0.000014481 -0.000022659 7 1 0.000014197 -0.000004038 0.000003978 8 1 -0.000000781 -0.000011170 -0.000011397 9 6 0.000042698 -0.000175217 -0.000049096 10 1 -0.000003091 -0.000010023 -0.000021588 11 1 0.000010023 -0.000010486 0.000028992 12 6 -0.000129087 0.000222698 0.000085774 13 6 -0.000596281 0.000420001 0.000513249 14 1 -0.000013563 0.000063037 0.000008829 15 6 0.000753247 -0.000471207 -0.000443177 16 1 -0.000044179 0.000039794 -0.000016358 17 1 0.000003191 -0.000109054 0.000061325 18 1 -0.000072518 0.000148091 0.000093660 19 1 -0.000020986 -0.000006125 -0.000020142 20 1 -0.000061634 0.000011951 0.000000796 21 1 -0.000005763 -0.000025766 0.000025279 22 1 0.000086426 0.000114732 -0.000200024 23 8 0.000183999 -0.000049624 0.000042591 24 6 -0.000134020 -0.000006858 -0.000010327 25 6 0.000009217 0.000074232 0.000019106 26 1 0.000016702 0.000000932 0.000013270 27 1 -0.000022681 -0.000014202 -0.000011706 28 1 -0.000026936 -0.000012265 0.000002721 29 6 -0.000025302 0.000005536 0.000034098 30 1 -0.000001526 0.000002807 0.000033371 31 1 -0.000008357 -0.000001243 -0.000005755 32 1 -0.000009234 0.000001074 0.000059329 33 6 0.000042383 -0.000046860 -0.000066054 34 1 -0.000016000 -0.000074225 0.000006492 35 1 -0.000019394 0.000067661 0.000058643 36 1 0.000009435 0.000006440 0.000004167 37 35 -0.000026014 -0.000105903 -0.000166498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753247 RMS 0.000139414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772875 RMS 0.000076455 Search for a saddle point. Step number 80 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 17 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 57 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 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 --- -0.02936 0.00085 0.00182 0.00236 0.00307 Eigenvalues --- 0.00368 0.00440 0.00464 0.00636 0.00877 Eigenvalues --- 0.01135 0.01395 0.01716 0.02607 0.02842 Eigenvalues --- 0.03365 0.03409 0.03663 0.03900 0.04004 Eigenvalues --- 0.04030 0.04157 0.04191 0.04476 0.04569 Eigenvalues --- 0.04587 0.04604 0.04707 0.04724 0.04730 Eigenvalues --- 0.04860 0.04879 0.04913 0.05371 0.05986 Eigenvalues --- 0.06361 0.06658 0.06900 0.07003 0.07241 Eigenvalues --- 0.07510 0.07610 0.07789 0.08818 0.09831 Eigenvalues --- 0.10132 0.11432 0.11531 0.11777 0.11986 Eigenvalues --- 0.12270 0.12341 0.12494 0.12543 0.12919 Eigenvalues --- 0.13344 0.13607 0.13652 0.14286 0.14477 Eigenvalues --- 0.14600 0.15166 0.16130 0.16406 0.17492 Eigenvalues --- 0.17719 0.18119 0.18845 0.20267 0.22112 Eigenvalues --- 0.22918 0.24338 0.24568 0.25758 0.27906 Eigenvalues --- 0.28466 0.29564 0.31405 0.31950 0.32307 Eigenvalues --- 0.32472 0.32542 0.32697 0.32753 0.32918 Eigenvalues --- 0.33030 0.33084 0.33195 0.33278 0.33333 Eigenvalues --- 0.33451 0.33487 0.33600 0.33654 0.33874 Eigenvalues --- 0.33901 0.33995 0.34072 0.34246 0.34324 Eigenvalues --- 0.34482 0.38327 0.44166 0.62521 1.46405 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 R14 1 -0.70497 0.39988 0.39497 -0.11341 -0.10412 D40 A71 D42 D53 D62 1 0.10189 -0.10099 0.09461 -0.09020 -0.08879 RFO step: Lambda0=3.042798396D-08 Lambda=-3.01724129D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03457918 RMS(Int)= 0.00041636 Iteration 2 RMS(Cart)= 0.00073127 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89740 -0.00002 0.00000 0.00002 0.00002 2.89742 R2 2.89970 0.00000 0.00000 -0.00013 -0.00013 2.89957 R3 2.07426 -0.00002 0.00000 0.00032 0.00032 2.07458 R4 2.08137 0.00000 0.00000 -0.00001 -0.00001 2.08136 R5 2.89619 0.00001 0.00000 0.00004 0.00004 2.89623 R6 2.07852 0.00000 0.00000 -0.00002 -0.00002 2.07850 R7 2.07881 0.00000 0.00000 0.00004 0.00004 2.07885 R8 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07241 R9 2.07373 -0.00000 0.00000 0.00003 0.00003 2.07377 R10 2.07341 0.00001 0.00000 -0.00001 -0.00001 2.07340 R11 2.08240 0.00000 0.00000 -0.00002 -0.00002 2.08237 R12 2.07790 0.00001 0.00000 0.00009 0.00009 2.07799 R13 2.89139 0.00002 0.00000 0.00015 0.00015 2.89154 R14 2.72305 -0.00002 0.00000 0.00035 0.00035 2.72340 R15 2.07469 0.00000 0.00000 0.00007 0.00007 2.07476 R16 2.37033 0.00008 0.00000 -0.00138 -0.00138 2.36895 R17 2.05528 -0.00001 0.00000 0.00005 0.00005 2.05533 R18 2.85178 -0.00077 0.00000 0.00171 0.00171 2.85349 R19 4.49887 0.00003 0.00000 -0.00654 -0.00654 4.49233 R20 2.07937 0.00003 0.00000 -0.00009 -0.00009 2.07928 R21 2.06376 -0.00001 0.00000 0.00006 0.00006 2.06382 R22 2.06501 0.00002 0.00000 -0.00015 -0.00015 2.06486 R23 5.99829 0.00004 0.00000 -0.01519 -0.01519 5.98310 R24 2.76776 -0.00010 0.00000 0.00089 0.00089 2.76865 R25 2.61760 -0.00001 0.00000 -0.00009 -0.00009 2.61751 R26 2.93286 0.00001 0.00000 0.00044 0.00044 2.93330 R27 2.93202 -0.00006 0.00000 -0.00052 -0.00052 2.93150 R28 2.93444 -0.00001 0.00000 0.00002 0.00002 2.93445 R29 2.07779 -0.00000 0.00000 -0.00003 -0.00003 2.07776 R30 2.07375 0.00002 0.00000 -0.00005 -0.00005 2.07370 R31 2.07331 -0.00002 0.00000 -0.00007 -0.00007 2.07324 R32 2.07364 -0.00002 0.00000 -0.00009 -0.00009 2.07355 R33 2.07794 -0.00001 0.00000 0.00002 0.00002 2.07796 R34 2.07393 0.00003 0.00000 0.00011 0.00011 2.07403 R35 2.07391 0.00002 0.00000 0.00013 0.00013 2.07404 R36 2.07422 -0.00000 0.00000 -0.00007 -0.00007 2.07415 R37 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 A1 1.98304 0.00008 0.00000 -0.00004 -0.00004 1.98300 A2 1.92863 -0.00002 0.00000 -0.00050 -0.00051 1.92812 A3 1.90350 -0.00002 0.00000 -0.00024 -0.00024 1.90326 A4 1.88501 -0.00006 0.00000 -0.00102 -0.00102 1.88399 A5 1.90435 -0.00001 0.00000 0.00068 0.00068 1.90503 A6 1.85484 0.00003 0.00000 0.00123 0.00123 1.85606 A7 1.97760 -0.00002 0.00000 -0.00029 -0.00029 1.97731 A8 1.90608 0.00000 0.00000 -0.00002 -0.00002 1.90606 A9 1.90985 0.00002 0.00000 0.00023 0.00023 1.91008 A10 1.90768 -0.00000 0.00000 -0.00002 -0.00002 1.90765 A11 1.90906 0.00001 0.00000 0.00003 0.00003 1.90909 A12 1.84917 -0.00000 0.00000 0.00009 0.00009 1.84926 A13 1.94781 0.00000 0.00000 0.00010 0.00010 1.94791 A14 1.93946 0.00000 0.00000 -0.00027 -0.00027 1.93919 A15 1.93850 0.00000 0.00000 0.00021 0.00021 1.93872 A16 1.87934 -0.00000 0.00000 -0.00002 -0.00002 1.87933 A17 1.88026 -0.00000 0.00000 0.00003 0.00003 1.88029 A18 1.87535 -0.00001 0.00000 -0.00007 -0.00007 1.87529 A19 1.92038 0.00003 0.00000 0.00131 0.00131 1.92169 A20 1.89690 -0.00001 0.00000 -0.00179 -0.00179 1.89511 A21 1.95810 -0.00005 0.00000 0.00069 0.00069 1.95879 A22 1.85656 -0.00001 0.00000 0.00030 0.00030 1.85686 A23 1.90929 0.00003 0.00000 0.00011 0.00011 1.90941 A24 1.91984 0.00001 0.00000 -0.00065 -0.00065 1.91919 A25 2.07033 -0.00001 0.00000 -0.00102 -0.00102 2.06932 A26 1.93594 -0.00005 0.00000 0.00046 0.00046 1.93640 A27 1.85690 0.00007 0.00000 -0.00256 -0.00256 1.85435 A28 1.93328 0.00003 0.00000 -0.00024 -0.00024 1.93304 A29 1.87004 0.00001 0.00000 0.00419 0.00419 1.87423 A30 1.76931 -0.00006 0.00000 -0.00071 -0.00072 1.76860 A31 1.99947 0.00005 0.00000 0.00017 0.00017 1.99964 A32 2.11123 -0.00006 0.00000 -0.00042 -0.00042 2.11080 A33 1.91984 -0.00000 0.00000 -0.00026 -0.00026 1.91958 A34 1.98463 -0.00002 0.00000 0.00009 0.00010 1.98473 A35 1.60206 -0.00008 0.00000 0.00132 0.00132 1.60338 A36 1.75061 0.00012 0.00000 -0.00060 -0.00060 1.75001 A37 1.89128 -0.00001 0.00000 0.00125 0.00125 1.89253 A38 1.94766 -0.00005 0.00000 0.00019 0.00019 1.94786 A39 1.95430 0.00014 0.00000 -0.00211 -0.00211 1.95219 A40 1.88900 0.00003 0.00000 0.00039 0.00039 1.88939 A41 1.88188 -0.00005 0.00000 0.00099 0.00099 1.88286 A42 1.89751 -0.00007 0.00000 -0.00060 -0.00060 1.89691 A43 1.27243 -0.00012 0.00000 0.00404 0.00404 1.27648 A44 2.08805 -0.00015 0.00000 -0.00830 -0.00830 2.07975 A45 1.95821 0.00013 0.00000 -0.00104 -0.00104 1.95718 A46 1.89089 -0.00003 0.00000 0.00022 0.00022 1.89111 A47 1.94179 -0.00010 0.00000 0.00017 0.00016 1.94195 A48 1.88662 -0.00007 0.00000 -0.00090 -0.00090 1.88573 A49 1.89420 -0.00001 0.00000 0.00022 0.00022 1.89442 A50 1.89022 0.00009 0.00000 0.00138 0.00138 1.89160 A51 1.97052 -0.00000 0.00000 0.00069 0.00069 1.97121 A52 1.92657 -0.00003 0.00000 0.00041 0.00041 1.92698 A53 1.91653 0.00002 0.00000 -0.00112 -0.00112 1.91541 A54 1.88151 0.00002 0.00000 -0.00003 -0.00003 1.88148 A55 1.88788 -0.00000 0.00000 0.00060 0.00060 1.88847 A56 1.87800 0.00000 0.00000 -0.00058 -0.00058 1.87743 A57 1.91648 0.00001 0.00000 -0.00078 -0.00078 1.91570 A58 1.97117 0.00000 0.00000 -0.00009 -0.00009 1.97109 A59 1.91655 -0.00005 0.00000 0.00037 0.00037 1.91692 A60 1.88901 0.00000 0.00000 0.00025 0.00025 1.88926 A61 1.87897 0.00002 0.00000 0.00062 0.00062 1.87959 A62 1.88913 0.00002 0.00000 -0.00033 -0.00033 1.88880 A63 1.91540 -0.00001 0.00000 0.00084 0.00084 1.91623 A64 1.92455 -0.00003 0.00000 -0.00053 -0.00053 1.92401 A65 1.97382 0.00001 0.00000 -0.00045 -0.00045 1.97337 A66 1.87779 0.00001 0.00000 0.00003 0.00003 1.87782 A67 1.88748 0.00003 0.00000 0.00043 0.00043 1.88791 A68 1.88188 -0.00001 0.00000 -0.00029 -0.00029 1.88159 A69 0.75203 -0.00011 0.00000 0.00196 0.00197 0.75399 A70 2.89803 -0.00018 0.00000 -0.00925 -0.00925 2.88878 A71 2.93251 0.00002 0.00000 0.00445 0.00444 2.93695 D1 3.13088 0.00003 0.00000 -0.00699 -0.00699 3.12389 D2 -1.02143 0.00001 0.00000 -0.00723 -0.00723 -1.02866 D3 0.99547 0.00002 0.00000 -0.00700 -0.00700 0.98846 D4 -1.03037 -0.00002 0.00000 -0.00872 -0.00872 -1.03909 D5 1.10051 -0.00003 0.00000 -0.00896 -0.00896 1.09155 D6 3.11740 -0.00002 0.00000 -0.00873 -0.00873 3.10867 D7 1.00245 0.00000 0.00000 -0.00767 -0.00767 0.99478 D8 3.13333 -0.00001 0.00000 -0.00790 -0.00790 3.12543 D9 -1.13296 -0.00001 0.00000 -0.00768 -0.00768 -1.14064 D10 -1.08139 -0.00003 0.00000 0.00561 0.00561 -1.07579 D11 0.94501 -0.00003 0.00000 0.00568 0.00568 0.95069 D12 3.07188 -0.00006 0.00000 0.00406 0.00406 3.07595 D13 3.05572 -0.00001 0.00000 0.00703 0.00703 3.06275 D14 -1.20106 -0.00001 0.00000 0.00710 0.00710 -1.19396 D15 0.92581 -0.00003 0.00000 0.00548 0.00548 0.93130 D16 1.04656 -0.00001 0.00000 0.00577 0.00577 1.05233 D17 3.07297 -0.00001 0.00000 0.00584 0.00584 3.07881 D18 -1.08334 -0.00003 0.00000 0.00423 0.00423 -1.07912 D19 3.13949 -0.00002 0.00000 0.01058 0.01058 -3.13312 D20 -1.04571 -0.00002 0.00000 0.01044 0.01044 -1.03527 D21 1.04099 -0.00002 0.00000 0.01032 0.01032 1.05131 D22 1.00950 -0.00001 0.00000 0.01082 0.01082 1.02031 D23 3.10748 -0.00000 0.00000 0.01068 0.01068 3.11816 D24 -1.08900 -0.00001 0.00000 0.01056 0.01056 -1.07844 D25 -1.00785 -0.00001 0.00000 0.01070 0.01070 -0.99714 D26 1.09014 -0.00001 0.00000 0.01057 0.01057 1.10071 D27 -3.10634 -0.00001 0.00000 0.01045 0.01045 -3.09590 D28 3.12418 0.00001 0.00000 0.00012 0.00012 3.12430 D29 0.85747 0.00001 0.00000 0.00097 0.00097 0.85844 D30 -1.05233 0.00007 0.00000 0.00290 0.00290 -1.04943 D31 0.98797 -0.00002 0.00000 -0.00209 -0.00209 0.98588 D32 -1.27874 -0.00001 0.00000 -0.00124 -0.00124 -1.27998 D33 3.09464 0.00004 0.00000 0.00069 0.00069 3.09533 D34 -1.04529 -0.00003 0.00000 -0.00215 -0.00215 -1.04744 D35 2.97119 -0.00002 0.00000 -0.00130 -0.00130 2.96989 D36 1.06139 0.00003 0.00000 0.00063 0.00063 1.06202 D37 -2.96597 0.00001 0.00000 -0.00221 -0.00220 -2.96818 D38 0.83589 0.00006 0.00000 -0.00202 -0.00202 0.83387 D39 -1.19086 -0.00006 0.00000 -0.00069 -0.00069 -1.19155 D40 -0.69805 -0.00003 0.00000 -0.00274 -0.00274 -0.70078 D41 3.10382 0.00001 0.00000 -0.00255 -0.00255 3.10127 D42 1.07707 -0.00010 0.00000 -0.00122 -0.00122 1.07585 D43 1.21725 -0.00008 0.00000 -0.00153 -0.00153 1.21572 D44 -1.26407 -0.00003 0.00000 -0.00134 -0.00134 -1.26541 D45 2.99237 -0.00015 0.00000 -0.00001 -0.00001 2.99235 D46 -1.62389 -0.00025 0.00000 -0.05375 -0.05374 -1.67762 D47 0.67124 -0.00021 0.00000 -0.05615 -0.05616 0.61508 D48 2.69337 -0.00018 0.00000 -0.05309 -0.05309 2.64029 D49 1.11407 0.00001 0.00000 -0.00362 -0.00362 1.11045 D50 -3.09093 0.00001 0.00000 -0.00222 -0.00222 -3.09316 D51 -0.95932 -0.00001 0.00000 -0.00438 -0.00437 -0.96369 D52 -1.37238 0.00003 0.00000 -0.00346 -0.00346 -1.37585 D53 0.70580 0.00004 0.00000 -0.00207 -0.00207 0.70373 D54 2.83742 0.00001 0.00000 -0.00422 -0.00422 2.83320 D55 -3.05797 0.00007 0.00000 -0.00468 -0.00468 -3.06265 D56 -0.97978 0.00007 0.00000 -0.00329 -0.00328 -0.98307 D57 1.15183 0.00004 0.00000 -0.00544 -0.00544 1.14640 D58 1.80182 -0.00004 0.00000 -0.00043 -0.00043 1.80140 D59 -2.43939 -0.00002 0.00000 0.00026 0.00027 -2.43913 D60 -0.44110 -0.00004 0.00000 0.00057 0.00058 -0.44052 D61 -0.78280 -0.00003 0.00000 0.00247 0.00247 -0.78034 D62 -2.86174 -0.00008 0.00000 0.00154 0.00154 -2.86020 D63 1.37722 -0.00006 0.00000 0.00086 0.00086 1.37809 D64 0.65216 -0.00014 0.00000 -0.00128 -0.00128 0.65088 D65 0.99900 -0.00009 0.00000 0.01253 0.01253 1.01152 D66 3.08037 -0.00012 0.00000 0.01093 0.01093 3.09130 D67 -1.12689 -0.00009 0.00000 0.01286 0.01286 -1.11403 D68 3.09195 0.00001 0.00000 -0.00591 -0.00591 3.08604 D69 -1.08402 0.00000 0.00000 -0.00519 -0.00519 -1.08921 D70 0.98372 0.00000 0.00000 -0.00635 -0.00634 0.97737 D71 1.00809 0.00002 0.00000 -0.00498 -0.00498 1.00311 D72 3.11530 0.00001 0.00000 -0.00426 -0.00426 3.11104 D73 -1.10015 0.00001 0.00000 -0.00541 -0.00541 -1.10556 D74 -1.03839 -0.00005 0.00000 -0.00624 -0.00624 -1.04464 D75 1.06882 -0.00005 0.00000 -0.00552 -0.00552 1.06330 D76 3.13656 -0.00006 0.00000 -0.00668 -0.00668 3.12988 D77 1.02275 -0.00008 0.00000 -0.01517 -0.01517 1.00758 D78 3.13283 -0.00007 0.00000 -0.01546 -0.01546 3.11737 D79 -1.04006 -0.00008 0.00000 -0.01569 -0.01568 -1.05574 D80 -3.13452 0.00001 0.00000 -0.01682 -0.01682 3.13185 D81 -1.02443 0.00002 0.00000 -0.01711 -0.01711 -1.04155 D82 1.08586 0.00001 0.00000 -0.01733 -0.01733 1.06852 D83 -1.08548 0.00001 0.00000 -0.01630 -0.01630 -1.10178 D84 1.02461 0.00002 0.00000 -0.01660 -0.01660 1.00801 D85 3.13490 0.00001 0.00000 -0.01682 -0.01682 3.11808 D86 -0.98400 0.00009 0.00000 -0.00251 -0.00251 -0.98651 D87 1.08154 0.00009 0.00000 -0.00229 -0.00229 1.07925 D88 -3.09314 0.00006 0.00000 -0.00335 -0.00335 -3.09649 D89 3.13651 0.00001 0.00000 -0.00147 -0.00147 3.13504 D90 -1.08114 0.00001 0.00000 -0.00124 -0.00124 -1.08238 D91 1.02736 -0.00002 0.00000 -0.00230 -0.00230 1.02506 D92 1.09233 0.00005 0.00000 -0.00127 -0.00127 1.09106 D93 -3.12532 0.00004 0.00000 -0.00105 -0.00105 -3.12637 D94 -1.01681 0.00002 0.00000 -0.00211 -0.00211 -1.01893 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.125571 0.001800 NO RMS Displacement 0.034450 0.001200 NO Predicted change in Energy=-1.529581D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230353 -0.105010 -0.231774 2 6 0 0.640014 -0.158581 1.244764 3 6 0 2.157131 -0.228723 1.450586 4 1 0 2.418624 -0.274530 2.514642 5 1 0 2.581231 -1.116593 0.964695 6 1 0 2.654614 0.650167 1.021741 7 1 0 0.243432 0.726984 1.762711 8 1 0 0.165878 -1.027355 1.724976 9 6 0 -1.288160 -0.059499 -0.447141 10 1 0 -1.755904 -0.970530 -0.040301 11 1 0 -1.698509 0.783250 0.127802 12 6 0 -1.659224 0.086081 -1.924450 13 6 0 -3.054299 0.121193 -2.284280 14 1 0 -3.247629 0.054984 -3.352543 15 6 0 -4.024424 1.011840 -1.545558 16 1 0 -3.729603 2.059106 -1.709831 17 1 0 -5.045960 0.882890 -1.909677 18 1 0 -4.010148 0.824186 -0.469210 19 1 0 -1.117137 -0.644458 -2.539161 20 1 0 0.667754 0.775678 -0.719913 21 1 0 0.642785 -0.984221 -0.751379 22 1 0 -1.145581 1.162424 -2.310650 23 8 0 -0.150749 2.167840 -2.692738 24 6 0 -0.530745 3.497506 -2.771267 25 6 0 -1.106071 4.021744 -1.428285 26 1 0 -1.360334 5.090996 -1.459228 27 1 0 -2.014782 3.468482 -1.159338 28 1 0 -0.374207 3.866611 -0.625815 29 6 0 0.721714 4.343635 -3.120390 30 1 0 1.157977 3.989213 -4.062768 31 1 0 0.499117 5.415326 -3.225609 32 1 0 1.480782 4.226165 -2.336432 33 6 0 -1.593712 3.714812 -3.882215 34 1 0 -1.204697 3.356601 -4.843952 35 1 0 -2.501379 3.140309 -3.656826 36 1 0 -1.883665 4.768864 -4.000795 37 35 0 -4.047691 -2.002982 -1.894001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533250 0.000000 3 C 2.560881 1.532621 0.000000 4 H 3.515688 2.188490 1.096673 0.000000 5 H 2.825148 2.182784 1.097390 1.771397 0.000000 6 H 2.831719 2.182298 1.097198 1.771866 1.769204 7 H 2.161101 1.099896 2.161722 2.509958 3.082354 8 H 2.164197 1.100081 2.162913 2.503035 2.533756 9 C 1.534385 2.567142 3.937009 4.749595 4.252401 10 H 2.175088 2.837442 4.252631 4.943565 4.454446 11 H 2.153790 2.757416 4.199977 4.875109 4.756676 12 C 2.544047 3.923044 5.104365 6.038578 5.270204 13 C 3.879806 5.116676 6.421112 7.289660 6.621718 14 H 4.675592 6.024501 7.236157 8.163263 7.347567 15 C 4.590917 5.559925 6.980509 7.723525 7.380127 16 H 4.748612 5.722004 7.062297 7.816184 7.554124 17 H 5.624125 6.585246 8.025682 8.754098 8.392496 18 H 4.347601 5.052480 6.544431 7.172145 7.019187 19 H 2.725944 4.200208 5.178006 6.178946 5.116429 20 H 1.097821 2.175676 2.817469 3.825026 3.174900 21 H 1.101409 2.160156 2.777170 3.784727 2.592297 22 H 2.796661 4.192180 5.195199 6.168617 5.459939 23 O 3.371562 4.641278 5.313846 6.299496 5.623880 24 C 4.472853 5.555731 6.239671 7.132171 6.703112 25 C 4.499752 5.260144 6.082997 6.813818 6.762030 26 H 5.570944 6.234663 7.009921 7.672095 7.742448 27 H 4.320979 5.097376 6.155151 6.867558 6.830649 28 H 4.036649 4.553008 5.243174 5.900121 6.008050 29 C 5.326912 6.271459 6.622742 7.480678 7.068226 30 H 5.683279 6.755914 7.013299 7.939210 7.305498 31 H 6.285650 7.146505 7.514725 8.307193 8.034913 32 H 4.975162 5.723448 5.885998 6.683466 6.376009 33 C 5.589632 6.802840 7.619650 8.540110 8.016556 34 H 5.942585 7.268558 7.986091 8.970088 8.251248 35 H 5.452104 6.691532 7.690107 8.599684 8.081620 36 H 6.513774 7.626569 8.427423 9.294968 8.901123 37 Br 4.966584 5.935338 7.268706 8.014793 7.273268 6 7 8 9 10 6 H 0.000000 7 H 2.523635 0.000000 8 H 3.082601 1.756458 0.000000 9 C 4.266932 2.801389 2.787305 0.000000 10 H 4.817392 3.182727 2.610111 1.101945 0.000000 11 H 4.445955 2.539140 3.050442 1.099624 1.762753 12 C 5.254278 4.198335 4.229546 1.530139 2.162359 13 C 6.618253 5.255488 5.269046 2.554795 2.813029 14 H 7.370554 6.229359 6.213267 3.506277 3.774635 15 C 7.164592 5.407438 5.693272 3.137105 3.367755 16 H 7.085536 5.442253 6.041434 3.470378 3.982652 17 H 8.242949 6.441150 6.634983 4.141034 4.213573 18 H 6.831711 4.804568 5.067727 2.861924 2.913174 19 H 5.346230 4.715730 4.469408 2.178984 2.599740 20 H 2.645132 2.519095 3.079008 2.144184 3.063533 21 H 3.140483 3.067304 2.522229 2.162457 2.501906 22 H 5.080228 4.325649 4.775075 2.232956 3.174347 23 O 4.895993 4.699199 5.461293 3.361167 4.411498 24 C 5.713209 5.369553 6.416841 4.315961 5.377968 25 C 5.613636 4.781115 6.087225 4.201469 5.222220 26 H 6.480430 5.656639 7.064185 5.249489 6.237943 27 H 5.873948 4.599317 5.769498 3.671765 4.585204 28 H 4.715263 3.992968 5.456081 4.035043 5.064568 29 C 5.876654 6.095376 7.254934 5.529326 6.623134 30 H 6.264294 6.739046 7.723225 5.953856 7.019259 31 H 6.737425 6.850494 8.131881 6.394369 7.484014 32 H 5.044102 5.529763 6.769305 5.440898 6.538654 33 C 7.175591 6.645857 7.551484 5.112585 6.061275 34 H 7.524986 7.256719 8.015508 5.568541 6.488680 35 H 7.394190 6.536781 7.310778 4.691774 5.525756 36 H 7.923730 7.353866 8.401264 6.024630 6.974416 37 Br 7.775708 6.264024 5.639416 3.672266 3.123211 11 12 13 14 15 11 H 0.000000 12 C 2.167793 0.000000 13 C 2.845106 1.441160 0.000000 14 H 3.878523 2.136222 1.087633 0.000000 15 C 2.874416 2.568026 1.510002 2.187277 0.000000 16 H 3.021597 2.867989 2.131088 2.635775 1.100305 17 H 3.920035 3.479238 2.164999 2.449752 1.092129 18 H 2.387839 2.861707 2.168485 3.080051 1.092677 19 H 3.080427 1.097914 2.098519 2.385331 3.490399 20 H 2.513538 2.709480 4.090143 4.772878 4.770115 21 H 3.062445 2.796586 4.152127 4.793884 5.137881 22 H 2.528942 1.253592 2.174411 2.594334 2.982580 23 O 3.502583 2.683185 3.575779 3.806595 4.202108 24 C 4.139499 3.691663 4.243226 4.423833 4.459450 25 C 3.641459 4.005196 4.443266 4.901451 4.194050 26 H 4.603227 5.035369 5.314995 5.701574 4.872817 27 H 2.994533 3.486037 3.681091 4.240522 3.197330 28 H 3.439306 4.198824 4.895054 5.497281 4.724376 29 C 5.393011 5.022539 5.725938 5.848256 6.008892 30 H 5.999881 5.267206 5.988978 5.949112 6.485243 31 H 6.126259 5.895108 6.445207 6.541214 6.532663 32 H 5.294714 5.212453 6.117227 6.386635 6.423758 33 C 4.968428 4.123691 4.195332 4.050967 4.321387 34 H 5.619993 4.407537 4.521151 4.159152 4.932360 35 H 4.530312 3.610907 3.362240 3.188841 3.362662 36 H 5.741490 5.127381 5.090938 4.949878 4.972552 37 Br 4.167665 3.173308 2.377239 2.646255 3.034980 16 17 18 19 20 16 H 0.000000 17 H 1.776575 0.000000 18 H 1.772816 1.775189 0.000000 19 H 3.849939 4.262005 3.848522 0.000000 20 H 4.686563 5.837256 4.684866 2.917582 0.000000 21 H 5.412786 6.098326 4.999975 2.531586 1.760357 22 H 2.800392 3.930888 3.422142 1.821496 2.442990 23 O 3.712967 5.121266 4.652359 2.977668 2.549529 24 C 3.664469 5.288263 4.955033 4.189700 3.612865 25 C 3.288485 5.060323 4.424688 4.796624 3.766323 26 H 3.855982 5.612032 5.119309 5.841304 4.825111 27 H 2.286918 4.054175 3.383795 4.430119 3.826263 28 H 3.962430 5.690006 4.743517 4.956065 3.263189 29 C 5.198363 6.834372 6.465741 5.347922 4.300642 30 H 5.757609 7.264563 7.045607 5.382232 4.662811 31 H 5.607483 7.281657 7.000698 6.309078 5.275726 32 H 5.677754 7.345609 6.723860 5.523880 3.896153 33 C 3.467369 4.881466 5.083650 4.586301 4.873694 34 H 4.228636 5.429965 5.781181 4.618247 5.212958 35 H 2.543290 3.824051 4.219207 4.182076 4.925478 36 H 3.999849 5.428967 5.705656 5.659328 5.763632 37 Br 4.078683 3.053693 3.166120 3.293928 5.597754 21 22 23 24 25 21 H 0.000000 22 H 3.199635 0.000000 23 O 3.786034 1.465108 0.000000 24 C 5.054007 2.458210 1.385126 0.000000 25 C 5.345688 2.992630 2.438943 1.552233 0.000000 26 H 6.435977 4.025508 3.395510 2.224607 1.099504 27 H 5.201505 2.720098 2.741825 2.191238 1.097354 28 H 4.957883 3.278157 2.684758 2.182591 1.097109 29 C 5.831337 3.776582 2.382890 1.551282 2.511500 30 H 5.997146 4.045618 2.628145 2.182093 3.473827 31 H 6.862700 4.650737 3.354466 2.223753 2.783716 32 H 5.510240 4.035462 2.650576 2.183178 2.749241 33 C 6.073299 3.030730 2.426958 1.552845 2.520670 34 H 6.245404 3.351943 2.674263 2.184053 3.481225 35 H 5.944672 2.749983 2.720408 2.189795 2.773122 36 H 7.073870 4.050650 3.388117 2.226765 2.789381 37 Br 4.933967 4.314584 5.763669 6.587402 6.720665 26 27 28 29 30 26 H 0.000000 27 H 1.775046 0.000000 28 H 1.779366 1.770491 0.000000 29 C 2.766393 3.478510 2.766134 0.000000 30 H 3.786058 4.332143 3.765004 1.097276 0.000000 31 H 2.585121 3.792013 3.149625 1.099610 1.780092 32 H 3.096669 3.765448 2.548817 1.097531 1.772170 33 C 2.796286 2.766232 3.480571 2.517338 2.771225 34 H 3.806403 3.774273 4.329261 2.766940 2.567620 35 H 3.152237 2.565525 3.773513 3.481965 3.778400 36 H 2.614805 3.127629 3.805655 2.782792 3.140586 37 Br 7.598384 5.882973 7.039524 8.033106 8.228543 31 32 33 34 35 31 H 0.000000 32 H 1.780002 0.000000 33 C 2.775393 3.479000 0.000000 34 H 3.124158 3.775659 1.097536 0.000000 35 H 3.790069 4.333605 1.097594 1.771281 0.000000 36 H 2.587754 3.792641 1.099617 1.779438 1.775409 37 Br 8.802154 8.340385 6.532088 6.746106 5.652616 36 37 36 H 0.000000 37 Br 7.414815 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533693 2.337576 -0.312874 2 6 0 -0.676393 3.607642 0.534134 3 6 0 -1.565128 4.673323 -0.116559 4 1 0 -1.641179 5.571815 0.507636 5 1 0 -1.166460 4.978287 -1.092431 6 1 0 -2.581280 4.293328 -0.280521 7 1 0 -1.088975 3.341736 1.518432 8 1 0 0.319780 4.031986 0.728426 9 6 0 0.374567 1.275267 0.320294 10 1 0 1.395893 1.671784 0.438410 11 1 0 0.006698 1.058626 1.333660 12 6 0 0.421548 -0.012500 -0.504794 13 6 0 1.253153 -1.095800 -0.044536 14 1 0 1.373118 -1.908304 -0.757552 15 6 0 1.207988 -1.552027 1.394186 16 1 0 0.201589 -1.944601 1.603277 17 1 0 1.932003 -2.346621 1.586976 18 1 0 1.398017 -0.729442 2.087862 19 1 0 0.617552 0.206080 -1.562726 20 1 0 -1.516422 1.880989 -0.488892 21 1 0 -0.136087 2.608946 -1.303514 22 1 0 -0.755930 -0.439660 -0.555543 23 8 0 -2.180530 -0.549317 -0.879628 24 6 0 -2.977840 -1.404287 -0.136730 25 6 0 -2.956725 -1.057161 1.376044 26 1 0 -3.628533 -1.692489 1.970974 27 1 0 -1.942856 -1.170023 1.780417 28 1 0 -3.256456 -0.011743 1.520647 29 6 0 -4.439051 -1.270343 -0.640115 30 1 0 -4.484757 -1.500550 -1.711996 31 1 0 -5.136330 -1.938607 -0.114408 32 1 0 -4.786032 -0.237827 -0.505618 33 6 0 -2.533587 -2.882042 -0.310532 34 1 0 -2.547619 -3.151659 -1.374344 35 1 0 -1.506041 -3.014715 0.051769 36 1 0 -3.175507 -3.591482 0.231492 37 35 0 3.545744 -0.493977 -0.226472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4992354 0.2644079 0.1873914 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.9390205386 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001749 -0.000557 0.002127 Ang= -0.32 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= 20924643. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 430. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 1782 761. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 430. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2634 2479. Error on total polarization charges = 0.01015 SCF Done: E(RB3LYP) = -3080.64346191 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0068 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 0.000093549 0.000090766 0.000020257 2 6 -0.000015075 -0.000029111 -0.000018421 3 6 0.000002350 0.000015463 -0.000000878 4 1 0.000007024 0.000054906 -0.000003098 5 1 -0.000004386 -0.000031815 0.000041444 6 1 0.000005863 -0.000033235 -0.000057046 7 1 -0.000016467 -0.000037785 0.000051126 8 1 0.000026128 -0.000043808 -0.000048544 9 6 0.000085130 0.000085084 -0.000005792 10 1 0.000060406 -0.000046758 -0.000001252 11 1 -0.000114219 -0.000068741 0.000041784 12 6 -0.000019129 0.000174796 0.000146692 13 6 -0.000931480 0.000683849 0.000597348 14 1 0.000004637 0.000079761 0.000008430 15 6 0.000973263 -0.000747859 -0.000625051 16 1 -0.000057042 -0.000052277 -0.000008210 17 1 0.000033617 -0.000116309 0.000002785 18 1 -0.000090575 0.000296406 0.000147365 19 1 -0.000041694 -0.000065041 0.000043446 20 1 -0.000104225 0.000119543 0.000071828 21 1 -0.000022912 -0.000019352 -0.000009043 22 1 0.000146022 -0.000006263 -0.000234709 23 8 -0.000147609 -0.000059800 -0.000153544 24 6 -0.000061382 0.000061374 0.000121525 25 6 0.000054511 -0.000035855 -0.000040859 26 1 0.000022475 0.000006344 0.000005657 27 1 -0.000007493 0.000050578 -0.000021522 28 1 0.000194016 -0.000087579 0.000137942 29 6 -0.000027087 0.000039173 -0.000062101 30 1 -0.000037858 0.000033426 0.000019628 31 1 0.000014279 0.000009867 0.000067537 32 1 -0.000002716 -0.000046012 -0.000035622 33 6 0.000012914 -0.000034709 -0.000111079 34 1 0.000033122 -0.000055970 0.000028214 35 1 -0.000030788 0.000048050 0.000051758 36 1 0.000022280 0.000011555 -0.000029491 37 35 -0.000059451 -0.000242659 -0.000138508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973263 RMS 0.000195697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001160287 RMS 0.000137909 Search for a saddle point. Step number 81 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 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 --- -0.02902 0.00024 0.00171 0.00216 0.00266 Eigenvalues --- 0.00327 0.00451 0.00516 0.00754 0.00835 Eigenvalues --- 0.01116 0.01399 0.02011 0.02642 0.02845 Eigenvalues --- 0.03364 0.03426 0.03663 0.03892 0.04002 Eigenvalues --- 0.04029 0.04159 0.04202 0.04476 0.04575 Eigenvalues --- 0.04587 0.04608 0.04713 0.04724 0.04747 Eigenvalues --- 0.04862 0.04880 0.04915 0.05391 0.05998 Eigenvalues --- 0.06371 0.06660 0.06914 0.07026 0.07255 Eigenvalues --- 0.07514 0.07615 0.07784 0.08832 0.09830 Eigenvalues --- 0.10141 0.11455 0.11526 0.11778 0.11988 Eigenvalues --- 0.12237 0.12337 0.12494 0.12553 0.12928 Eigenvalues --- 0.13345 0.13609 0.13652 0.14295 0.14480 Eigenvalues --- 0.14601 0.15159 0.16130 0.16400 0.17495 Eigenvalues --- 0.17724 0.18149 0.18879 0.20269 0.22154 Eigenvalues --- 0.22934 0.24340 0.24576 0.25764 0.27904 Eigenvalues --- 0.28465 0.29567 0.31408 0.31950 0.32307 Eigenvalues --- 0.32472 0.32540 0.32697 0.32754 0.32917 Eigenvalues --- 0.33032 0.33085 0.33201 0.33279 0.33333 Eigenvalues --- 0.33453 0.33494 0.33605 0.33659 0.33880 Eigenvalues --- 0.33909 0.34000 0.34073 0.34251 0.34326 Eigenvalues --- 0.34482 0.38330 0.44142 0.62160 1.45791 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 R14 1 -0.70137 0.40021 0.39323 -0.11439 -0.10394 A71 D40 D42 D62 D61 1 -0.10337 0.10183 0.09531 -0.09079 -0.08928 RFO step: Lambda0=3.445240142D-08 Lambda=-6.05403906D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03032444 RMS(Int)= 0.00029707 Iteration 2 RMS(Cart)= 0.00043043 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89742 -0.00001 0.00000 -0.00003 -0.00003 2.89739 R2 2.89957 -0.00004 0.00000 -0.00006 -0.00006 2.89951 R3 2.07458 0.00002 0.00000 -0.00043 -0.00043 2.07415 R4 2.08136 0.00001 0.00000 0.00003 0.00003 2.08139 R5 2.89623 0.00000 0.00000 0.00008 0.00008 2.89631 R6 2.07850 0.00000 0.00000 0.00006 0.00006 2.07857 R7 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 R8 2.07241 0.00000 0.00000 0.00001 0.00001 2.07242 R9 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 R10 2.07340 -0.00000 0.00000 0.00001 0.00001 2.07341 R11 2.08237 0.00001 0.00000 -0.00005 -0.00005 2.08233 R12 2.07799 0.00001 0.00000 0.00012 0.00012 2.07811 R13 2.89154 0.00010 0.00000 0.00010 0.00010 2.89164 R14 2.72340 0.00012 0.00000 0.00084 0.00084 2.72423 R15 2.07476 0.00000 0.00000 0.00012 0.00012 2.07487 R16 2.36895 0.00009 0.00000 -0.00113 -0.00113 2.36782 R17 2.05533 -0.00001 0.00000 0.00003 0.00003 2.05535 R18 2.85349 -0.00116 0.00000 -0.00280 -0.00280 2.85069 R19 4.49233 0.00015 0.00000 0.00134 0.00135 4.49368 R20 2.07928 -0.00007 0.00000 0.00025 0.00025 2.07952 R21 2.06382 -0.00002 0.00000 0.00001 0.00001 2.06384 R22 2.06486 0.00004 0.00000 0.00004 0.00005 2.06491 R23 5.98310 0.00006 0.00000 0.01802 0.01802 6.00112 R24 2.76865 -0.00000 0.00000 0.00324 0.00324 2.77190 R25 2.61751 -0.00006 0.00000 -0.00024 -0.00024 2.61727 R26 2.93330 -0.00005 0.00000 -0.00035 -0.00035 2.93295 R27 2.93150 -0.00002 0.00000 0.00031 0.00031 2.93181 R28 2.93445 0.00001 0.00000 -0.00008 -0.00008 2.93437 R29 2.07776 0.00000 0.00000 0.00016 0.00016 2.07792 R30 2.07370 -0.00002 0.00000 0.00029 0.00029 2.07399 R31 2.07324 0.00024 0.00000 0.00096 0.00096 2.07420 R32 2.07355 -0.00004 0.00000 -0.00012 -0.00012 2.07344 R33 2.07796 0.00000 0.00000 0.00002 0.00002 2.07798 R34 2.07403 -0.00002 0.00000 -0.00017 -0.00017 2.07386 R35 2.07404 0.00001 0.00000 -0.00006 -0.00006 2.07399 R36 2.07415 0.00001 0.00000 0.00004 0.00004 2.07419 R37 2.07798 0.00001 0.00000 -0.00001 -0.00001 2.07796 A1 1.98300 0.00004 0.00000 -0.00070 -0.00070 1.98230 A2 1.92812 0.00002 0.00000 0.00093 0.00093 1.92905 A3 1.90326 -0.00003 0.00000 0.00021 0.00021 1.90347 A4 1.88399 -0.00010 0.00000 -0.00120 -0.00120 1.88279 A5 1.90503 0.00002 0.00000 0.00040 0.00040 1.90543 A6 1.85606 0.00006 0.00000 0.00043 0.00043 1.85649 A7 1.97731 -0.00000 0.00000 0.00008 0.00008 1.97739 A8 1.90606 0.00000 0.00000 -0.00023 -0.00023 1.90583 A9 1.91008 0.00001 0.00000 0.00045 0.00045 1.91053 A10 1.90765 -0.00000 0.00000 -0.00056 -0.00056 1.90710 A11 1.90909 -0.00000 0.00000 0.00032 0.00032 1.90941 A12 1.84926 -0.00000 0.00000 -0.00007 -0.00007 1.84919 A13 1.94791 -0.00000 0.00000 0.00002 0.00002 1.94794 A14 1.93919 0.00001 0.00000 0.00001 0.00001 1.93920 A15 1.93872 -0.00000 0.00000 0.00004 0.00004 1.93875 A16 1.87933 0.00000 0.00000 0.00005 0.00005 1.87937 A17 1.88029 0.00000 0.00000 -0.00004 -0.00004 1.88025 A18 1.87529 -0.00000 0.00000 -0.00008 -0.00008 1.87521 A19 1.92169 0.00004 0.00000 0.00034 0.00034 1.92203 A20 1.89511 -0.00009 0.00000 -0.00027 -0.00027 1.89484 A21 1.95879 0.00010 0.00000 0.00222 0.00222 1.96101 A22 1.85686 -0.00000 0.00000 -0.00088 -0.00088 1.85598 A23 1.90941 -0.00009 0.00000 -0.00148 -0.00148 1.90793 A24 1.91919 0.00003 0.00000 -0.00008 -0.00008 1.91911 A25 2.06932 -0.00014 0.00000 -0.00132 -0.00132 2.06799 A26 1.93640 0.00010 0.00000 -0.00061 -0.00061 1.93579 A27 1.85435 -0.00001 0.00000 0.00439 0.00439 1.85873 A28 1.93304 -0.00004 0.00000 -0.00106 -0.00107 1.93197 A29 1.87423 0.00025 0.00000 -0.00080 -0.00080 1.87343 A30 1.76860 -0.00016 0.00000 -0.00010 -0.00010 1.76850 A31 1.99964 -0.00002 0.00000 -0.00067 -0.00067 1.99897 A32 2.11080 0.00008 0.00000 0.00054 0.00053 2.11133 A33 1.91958 -0.00010 0.00000 0.00039 0.00039 1.91997 A34 1.98473 -0.00007 0.00000 -0.00093 -0.00092 1.98381 A35 1.60338 -0.00004 0.00000 -0.00018 -0.00018 1.60320 A36 1.75001 0.00013 0.00000 0.00120 0.00120 1.75121 A37 1.89253 -0.00006 0.00000 -0.00038 -0.00038 1.89216 A38 1.94786 -0.00012 0.00000 -0.00081 -0.00082 1.94704 A39 1.95219 0.00025 0.00000 0.00303 0.00303 1.95522 A40 1.88939 0.00006 0.00000 -0.00034 -0.00034 1.88905 A41 1.88286 -0.00009 0.00000 -0.00092 -0.00092 1.88194 A42 1.89691 -0.00004 0.00000 -0.00069 -0.00069 1.89622 A43 1.27648 -0.00018 0.00000 -0.00723 -0.00722 1.26925 A44 2.07975 0.00056 0.00000 0.00405 0.00405 2.08380 A45 1.95718 -0.00011 0.00000 -0.00186 -0.00187 1.95531 A46 1.89111 0.00005 0.00000 -0.00003 -0.00003 1.89108 A47 1.94195 0.00001 0.00000 0.00019 0.00019 1.94214 A48 1.88573 -0.00010 0.00000 -0.00023 -0.00023 1.88550 A49 1.89442 0.00022 0.00000 0.00313 0.00314 1.89756 A50 1.89160 -0.00007 0.00000 -0.00124 -0.00124 1.89036 A51 1.97121 0.00001 0.00000 0.00084 0.00084 1.97205 A52 1.92698 0.00003 0.00000 -0.00072 -0.00072 1.92626 A53 1.91541 -0.00009 0.00000 -0.00097 -0.00097 1.91444 A54 1.88148 -0.00001 0.00000 0.00004 0.00004 1.88151 A55 1.88847 0.00004 0.00000 0.00028 0.00028 1.88876 A56 1.87743 0.00004 0.00000 0.00056 0.00056 1.87799 A57 1.91570 0.00001 0.00000 0.00032 0.00032 1.91602 A58 1.97109 0.00001 0.00000 0.00004 0.00004 1.97113 A59 1.91692 -0.00003 0.00000 -0.00045 -0.00045 1.91647 A60 1.88926 0.00001 0.00000 0.00026 0.00026 1.88951 A61 1.87959 0.00000 0.00000 -0.00013 -0.00013 1.87946 A62 1.88880 0.00000 0.00000 -0.00004 -0.00004 1.88875 A63 1.91623 -0.00008 0.00000 -0.00215 -0.00215 1.91408 A64 1.92401 -0.00001 0.00000 0.00093 0.00093 1.92494 A65 1.97337 0.00003 0.00000 0.00046 0.00046 1.97384 A66 1.87782 0.00005 0.00000 0.00033 0.00033 1.87815 A67 1.88791 0.00003 0.00000 0.00082 0.00082 1.88872 A68 1.88159 -0.00001 0.00000 -0.00036 -0.00036 1.88123 A69 0.75399 -0.00016 0.00000 -0.00230 -0.00231 0.75168 A70 2.88878 -0.00025 0.00000 0.00184 0.00184 2.89061 A71 2.93695 -0.00072 0.00000 -0.00463 -0.00463 2.93233 D1 3.12389 0.00005 0.00000 -0.00523 -0.00523 3.11866 D2 -1.02866 0.00005 0.00000 -0.00606 -0.00606 -1.03471 D3 0.98846 0.00005 0.00000 -0.00603 -0.00603 0.98244 D4 -1.03909 -0.00003 0.00000 -0.00659 -0.00660 -1.04569 D5 1.09155 -0.00004 0.00000 -0.00742 -0.00743 1.08413 D6 3.10867 -0.00003 0.00000 -0.00739 -0.00740 3.10128 D7 0.99478 0.00003 0.00000 -0.00542 -0.00542 0.98936 D8 3.12543 0.00002 0.00000 -0.00625 -0.00625 3.11918 D9 -1.14064 0.00003 0.00000 -0.00622 -0.00622 -1.14686 D10 -1.07579 0.00005 0.00000 0.00811 0.00811 -1.06768 D11 0.95069 0.00002 0.00000 0.00708 0.00708 0.95777 D12 3.07595 0.00006 0.00000 0.00823 0.00823 3.08418 D13 3.06275 0.00007 0.00000 0.00827 0.00827 3.07102 D14 -1.19396 0.00004 0.00000 0.00724 0.00724 -1.18672 D15 0.93130 0.00008 0.00000 0.00839 0.00839 0.93969 D16 1.05233 0.00004 0.00000 0.00819 0.00819 1.06053 D17 3.07881 0.00001 0.00000 0.00716 0.00716 3.08597 D18 -1.07912 0.00005 0.00000 0.00832 0.00831 -1.07080 D19 -3.13312 -0.00004 0.00000 0.01043 0.01043 -3.12269 D20 -1.03527 -0.00004 0.00000 0.01051 0.01051 -1.02476 D21 1.05131 -0.00004 0.00000 0.01044 0.01044 1.06176 D22 1.02031 -0.00004 0.00000 0.01108 0.01108 1.03140 D23 3.11816 -0.00004 0.00000 0.01116 0.01116 3.12932 D24 -1.07844 -0.00004 0.00000 0.01109 0.01109 -1.06735 D25 -0.99714 -0.00004 0.00000 0.01130 0.01130 -0.98584 D26 1.10071 -0.00003 0.00000 0.01138 0.01138 1.11209 D27 -3.09590 -0.00003 0.00000 0.01131 0.01131 -3.08459 D28 3.12430 0.00005 0.00000 0.01860 0.01860 -3.14028 D29 0.85844 0.00014 0.00000 0.02206 0.02206 0.88050 D30 -1.04943 0.00028 0.00000 0.02022 0.02022 -1.02921 D31 0.98588 -0.00002 0.00000 0.01772 0.01772 1.00359 D32 -1.27998 0.00007 0.00000 0.02118 0.02118 -1.25880 D33 3.09533 0.00022 0.00000 0.01933 0.01933 3.11467 D34 -1.04744 0.00002 0.00000 0.01969 0.01969 -1.02775 D35 2.96989 0.00011 0.00000 0.02315 0.02315 2.99304 D36 1.06202 0.00025 0.00000 0.02131 0.02131 1.08333 D37 -2.96818 0.00003 0.00000 0.00740 0.00740 -2.96078 D38 0.83387 0.00008 0.00000 0.00941 0.00941 0.84328 D39 -1.19155 -0.00007 0.00000 0.00709 0.00708 -1.18447 D40 -0.70078 0.00001 0.00000 0.00415 0.00415 -0.69663 D41 3.10127 0.00006 0.00000 0.00616 0.00616 3.10743 D42 1.07585 -0.00009 0.00000 0.00384 0.00384 1.07968 D43 1.21572 -0.00007 0.00000 0.00313 0.00313 1.21885 D44 -1.26541 -0.00002 0.00000 0.00514 0.00514 -1.26027 D45 2.99235 -0.00017 0.00000 0.00281 0.00281 2.99517 D46 -1.67762 0.00024 0.00000 0.00035 0.00034 -1.67728 D47 0.61508 0.00047 0.00000 0.00289 0.00290 0.61797 D48 2.64029 0.00028 0.00000 0.00050 0.00051 2.64079 D49 1.11045 0.00003 0.00000 0.00760 0.00760 1.11805 D50 -3.09316 -0.00001 0.00000 0.00645 0.00645 -3.08670 D51 -0.96369 0.00003 0.00000 0.00715 0.00715 -0.95654 D52 -1.37585 0.00006 0.00000 0.00951 0.00951 -1.36634 D53 0.70373 0.00002 0.00000 0.00836 0.00836 0.71210 D54 2.83320 0.00006 0.00000 0.00906 0.00906 2.84226 D55 -3.06265 0.00006 0.00000 0.00937 0.00937 -3.05327 D56 -0.98307 0.00002 0.00000 0.00822 0.00823 -0.97484 D57 1.14640 0.00006 0.00000 0.00892 0.00893 1.15532 D58 1.80140 0.00007 0.00000 0.00049 0.00050 1.80189 D59 -2.43913 0.00002 0.00000 -0.00023 -0.00022 -2.43935 D60 -0.44052 -0.00005 0.00000 -0.00107 -0.00106 -0.44158 D61 -0.78034 -0.00008 0.00000 -0.00326 -0.00326 -0.78360 D62 -2.86020 -0.00009 0.00000 -0.00401 -0.00400 -2.86421 D63 1.37809 -0.00009 0.00000 -0.00274 -0.00274 1.37535 D64 0.65088 -0.00022 0.00000 0.00248 0.00248 0.65335 D65 1.01152 0.00031 0.00000 0.02765 0.02765 1.03917 D66 3.09130 0.00015 0.00000 0.02621 0.02621 3.11751 D67 -1.11403 0.00010 0.00000 0.02479 0.02479 -1.08924 D68 3.08604 -0.00008 0.00000 0.00599 0.00599 3.09203 D69 -1.08921 -0.00007 0.00000 0.00610 0.00610 -1.08311 D70 0.97737 -0.00007 0.00000 0.00575 0.00575 0.98312 D71 1.00311 -0.00001 0.00000 0.00730 0.00730 1.01040 D72 3.11104 -0.00000 0.00000 0.00741 0.00741 3.11844 D73 -1.10556 -0.00000 0.00000 0.00706 0.00706 -1.09850 D74 -1.04464 0.00001 0.00000 0.00720 0.00720 -1.03744 D75 1.06330 0.00002 0.00000 0.00731 0.00731 1.07060 D76 3.12988 0.00002 0.00000 0.00696 0.00696 3.13684 D77 1.00758 0.00008 0.00000 0.00383 0.00383 1.01141 D78 3.11737 0.00010 0.00000 0.00441 0.00441 3.12178 D79 -1.05574 0.00009 0.00000 0.00406 0.00406 -1.05168 D80 3.13185 -0.00009 0.00000 0.00143 0.00143 3.13327 D81 -1.04155 -0.00007 0.00000 0.00200 0.00200 -1.03954 D82 1.06852 -0.00008 0.00000 0.00166 0.00166 1.07018 D83 -1.10178 0.00008 0.00000 0.00434 0.00434 -1.09744 D84 1.00801 0.00010 0.00000 0.00492 0.00492 1.01293 D85 3.11808 0.00009 0.00000 0.00458 0.00458 3.12266 D86 -0.98651 0.00003 0.00000 0.01120 0.01120 -0.97531 D87 1.07925 0.00003 0.00000 0.01086 0.01086 1.09010 D88 -3.09649 0.00003 0.00000 0.01137 0.01137 -3.08512 D89 3.13504 0.00001 0.00000 0.01125 0.01125 -3.13689 D90 -1.08238 0.00001 0.00000 0.01091 0.01091 -1.07148 D91 1.02506 0.00002 0.00000 0.01143 0.01143 1.03648 D92 1.09106 0.00005 0.00000 0.01050 0.01050 1.10155 D93 -3.12637 0.00005 0.00000 0.01015 0.01015 -3.11622 D94 -1.01893 0.00006 0.00000 0.01067 0.01067 -1.00825 Item Value Threshold Converged? Maximum Force 0.001160 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.132036 0.001800 NO RMS Displacement 0.030382 0.001200 NO Predicted change in Energy=-3.058953D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227170 -0.091138 -0.227982 2 6 0 0.626387 -0.166180 1.250463 3 6 0 2.142873 -0.215033 1.467098 4 1 0 2.396653 -0.287490 2.531547 5 1 0 2.587002 -1.080359 0.958938 6 1 0 2.627690 0.684930 1.068512 7 1 0 0.211667 0.703139 1.781629 8 1 0 0.162779 -1.051193 1.710899 9 6 0 -1.290380 -0.074146 -0.453805 10 1 0 -1.742390 -0.999489 -0.061814 11 1 0 -1.721946 0.752177 0.129508 12 6 0 -1.657308 0.082026 -1.931120 13 6 0 -3.052269 0.115837 -2.293277 14 1 0 -3.243097 0.050131 -3.362035 15 6 0 -4.023733 1.005658 -1.558353 16 1 0 -3.733881 2.053243 -1.730138 17 1 0 -5.045119 0.869908 -1.920435 18 1 0 -4.008508 0.826785 -0.480499 19 1 0 -1.113553 -0.644729 -2.548948 20 1 0 0.647372 0.808943 -0.694884 21 1 0 0.662795 -0.950171 -0.762235 22 1 0 -1.146203 1.160560 -2.312604 23 8 0 -0.150884 2.168343 -2.693769 24 6 0 -0.525926 3.499438 -2.769629 25 6 0 -1.060926 4.031757 -1.413432 26 1 0 -1.316831 5.100757 -1.442481 27 1 0 -1.960887 3.479288 -1.114488 28 1 0 -0.304336 3.881125 -0.632630 29 6 0 0.721492 4.337125 -3.155910 30 1 0 1.129117 3.978177 -4.109261 31 1 0 0.502741 5.410031 -3.256843 32 1 0 1.501320 4.216236 -2.393262 33 6 0 -1.614873 3.717049 -3.855005 34 1 0 -1.254022 3.341097 -4.820908 35 1 0 -2.524024 3.157615 -3.599598 36 1 0 -1.894321 4.773198 -3.979913 37 35 0 -4.044840 -2.010240 -1.906944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533233 0.000000 3 C 2.560969 1.532661 0.000000 4 H 3.515709 2.188547 1.096679 0.000000 5 H 2.820663 2.182824 1.097390 1.771432 0.000000 6 H 2.836490 2.182363 1.097202 1.771848 1.769154 7 H 2.160938 1.099930 2.161371 2.513541 3.082191 8 H 2.164512 1.100082 2.163186 2.499380 2.538336 9 C 1.534354 2.566514 3.936616 4.748900 4.247634 10 H 2.175288 2.833297 4.248318 4.936004 4.448832 11 H 2.153610 2.759454 4.202555 4.879914 4.755331 12 C 2.545962 3.924199 5.106614 6.040408 5.264764 13 C 3.881109 5.115675 6.421791 7.289194 6.618849 14 H 4.678140 6.024519 7.238750 8.164256 7.344308 15 C 4.587268 5.557541 6.976423 7.721456 7.374960 16 H 4.748133 5.729027 7.064250 7.824604 7.550109 17 H 5.620057 6.579821 8.019956 8.748696 8.387109 18 H 4.341349 5.046231 6.535901 7.165201 7.014978 19 H 2.736947 4.206176 5.188215 6.185515 5.117533 20 H 1.097595 2.176162 2.821209 3.830406 3.172815 21 H 1.101422 2.160305 2.775065 3.780795 2.584949 22 H 2.792588 4.194968 5.195808 6.173692 5.446239 23 O 3.365752 4.648776 5.315507 6.310704 5.602888 24 C 4.463111 5.561090 6.234552 7.140361 6.675858 25 C 4.479146 5.250337 6.049546 6.795116 6.713363 26 H 5.551101 6.226449 6.978024 7.656113 7.694993 27 H 4.280354 5.057313 6.095362 6.816916 6.765558 28 H 4.028041 4.559931 5.213080 5.889373 5.958964 29 C 5.331663 6.301185 6.641888 7.519335 7.054164 30 H 5.695364 6.793753 7.050284 7.993929 7.307589 31 H 6.285921 7.171138 7.526420 8.339910 8.015118 32 H 4.986519 5.766092 5.911863 6.733418 6.361594 33 C 5.572316 6.794742 7.609646 8.539129 7.990302 34 H 5.921920 7.259371 7.982730 8.975113 8.228569 35 H 5.430585 6.670516 7.669817 8.583283 8.053773 36 H 6.499190 7.622877 8.417322 9.296350 8.873479 37 Br 4.975132 5.932127 7.272876 8.010050 7.284180 6 7 8 9 10 6 H 0.000000 7 H 2.519133 0.000000 8 H 3.082623 1.756438 0.000000 9 C 4.271407 2.803120 2.784283 0.000000 10 H 4.817935 3.180497 2.602854 1.101921 0.000000 11 H 4.450346 2.543771 3.050431 1.099687 1.762202 12 C 5.265215 4.202779 4.226251 1.530191 2.161300 13 C 6.624758 5.253862 5.266110 2.554213 2.817652 14 H 7.382334 6.230497 6.208668 3.505189 3.774292 15 C 7.158541 5.402371 5.696098 3.139621 3.385967 16 H 7.083382 5.451847 6.054933 3.482169 4.008555 17 H 8.236505 6.431709 6.633205 4.140085 4.225770 18 H 6.816060 4.789821 5.072342 2.863670 2.940385 19 H 5.371304 4.725130 4.465482 2.178637 2.589811 20 H 2.654544 2.516774 3.079404 2.143094 3.063033 21 H 3.144201 3.067278 2.525195 2.162739 2.505580 22 H 5.089247 4.337717 4.774291 2.236162 3.176052 23 O 4.906704 4.723077 5.464878 3.368182 4.415341 24 C 5.709473 5.392336 6.423215 4.326423 5.390027 25 C 5.564816 4.786189 6.090589 4.222792 5.254017 26 H 6.431474 5.663059 7.069620 5.268566 6.268998 27 H 5.799049 4.562290 5.746131 3.675999 4.606007 28 H 4.659005 4.024240 5.480701 4.080249 5.119983 29 C 5.900666 6.151835 7.282305 5.550524 6.642559 30 H 6.316687 6.802219 7.752589 5.969728 7.028836 31 H 6.749125 6.901142 8.157294 6.414710 7.505382 32 H 5.071757 5.606672 6.810407 5.473797 6.569710 33 C 7.171758 6.647673 7.541582 5.103589 6.053948 34 H 7.537120 7.259515 7.997752 5.544077 6.459734 35 H 7.378725 6.516599 7.289331 4.675699 5.514379 36 H 7.915120 7.361789 8.398841 6.024527 6.978431 37 Br 7.787165 6.251868 5.631395 3.667032 3.118878 11 12 13 14 15 11 H 0.000000 12 C 2.167825 0.000000 13 C 2.836296 1.441603 0.000000 14 H 3.872678 2.136179 1.087647 0.000000 15 C 2.865546 2.567493 1.508521 2.185335 0.000000 16 H 3.032975 2.870234 2.129615 2.629907 1.100436 17 H 3.906354 3.478237 2.163119 2.448985 1.092135 18 H 2.367707 2.861312 2.169332 3.080956 1.092702 19 H 3.081495 1.097977 2.098201 2.383044 3.489155 20 H 2.509286 2.714450 4.089328 4.777577 4.754314 21 H 3.062709 2.795460 4.157182 4.797453 5.140293 22 H 2.542079 1.252994 2.173685 2.594479 2.978770 23 O 3.527698 2.683965 3.576480 3.807254 4.199996 24 C 4.169280 3.696191 4.249479 4.430765 4.463270 25 C 3.684190 4.027909 4.480402 4.940877 4.237512 26 H 4.641703 5.053944 5.346496 5.736201 4.910252 27 H 3.006950 3.507198 3.727393 4.295886 3.251337 28 H 3.518634 4.236716 4.948361 5.546393 4.791575 29 C 5.442078 5.026397 5.727537 5.842839 6.013986 30 H 6.041755 5.261983 5.974903 5.924875 6.472625 31 H 6.173508 5.900084 6.449422 6.539946 6.540056 32 H 5.362230 5.223236 6.128494 6.387835 6.444462 33 C 4.967723 4.112971 4.180171 4.042329 4.292885 34 H 5.606074 4.374364 4.474920 4.112808 4.875432 35 H 4.509510 3.604755 3.352302 3.198430 3.323661 36 H 5.752013 5.124531 5.086904 4.950588 4.959103 37 Br 4.144143 3.174661 2.377952 2.646736 3.036051 16 17 18 19 20 16 H 0.000000 17 H 1.776468 0.000000 18 H 1.772348 1.774778 0.000000 19 H 3.849106 4.259855 3.850272 0.000000 20 H 4.670697 5.823242 4.660847 2.941355 0.000000 21 H 5.411847 6.101999 5.005798 2.537922 1.760471 22 H 2.798612 3.929354 3.414792 1.820986 2.440812 23 O 3.712102 5.122257 4.645386 2.976756 2.545726 24 C 3.669195 5.297043 4.950916 4.191435 3.594434 25 C 3.340585 5.111569 4.453139 4.812658 3.717677 26 H 3.900284 5.659386 5.141728 5.854587 4.778772 27 H 2.357145 4.119575 3.410346 4.447826 3.756305 28 H 4.038248 5.762021 4.803439 4.981010 3.216819 29 C 5.205698 6.841184 6.469406 5.343656 4.302349 30 H 5.745811 7.250758 7.035224 5.369861 4.683385 31 H 5.616744 7.292287 7.004684 6.306634 5.268259 32 H 5.703121 7.367315 6.745757 5.521845 3.901712 33 C 3.431254 4.859564 5.046822 4.580635 4.853988 34 H 4.166668 5.375122 5.722596 4.590026 5.201074 35 H 2.485612 3.795933 4.167162 4.189404 4.900140 36 H 3.980405 5.422605 5.682417 5.657843 5.741684 37 Br 4.079198 3.048934 3.175654 3.296852 5.606580 21 22 23 24 25 21 H 0.000000 22 H 3.182970 0.000000 23 O 3.757396 1.466824 0.000000 24 C 5.024113 2.462512 1.385001 0.000000 25 C 5.311767 3.009910 2.437161 1.552049 0.000000 26 H 6.402763 4.038735 3.394733 2.225101 1.099587 27 H 5.160222 2.734171 2.736571 2.190664 1.097507 28 H 4.928850 3.306437 2.684300 2.182098 1.097620 29 C 5.804190 3.780214 2.382904 1.551446 2.511273 30 H 5.975672 4.042775 2.630118 2.182424 3.473709 31 H 6.833802 4.654955 3.354522 2.223938 2.782599 32 H 5.482256 4.043889 2.648386 2.182928 2.749400 33 C 6.044497 3.022299 2.426979 1.552804 2.523327 34 H 6.209830 3.325350 2.667768 2.182416 3.482124 35 H 5.922866 2.746447 2.725982 2.190454 2.772021 36 H 7.046222 4.048550 3.388069 2.227051 2.798412 37 Br 4.959428 4.315163 5.765635 6.594205 6.756703 26 27 28 29 30 26 H 0.000000 27 H 1.775260 0.000000 28 H 1.780029 1.771390 0.000000 29 C 2.770151 3.478283 2.761739 0.000000 30 H 3.788742 4.331938 3.761804 1.097215 0.000000 31 H 2.588128 3.793009 3.142518 1.099621 1.780216 32 H 3.102956 3.763673 2.544114 1.097441 1.771965 33 C 2.797097 2.772488 3.482546 2.516313 2.768089 34 H 3.809740 3.775751 4.328418 2.768925 2.567423 35 H 3.144244 2.568339 3.775365 3.481592 3.778693 36 H 2.622852 3.144725 3.811581 2.776980 3.128892 37 Br 7.630468 5.925012 7.093901 8.035352 8.214693 31 32 33 34 35 31 H 0.000000 32 H 1.779909 0.000000 33 C 2.776378 3.478007 0.000000 34 H 3.132571 3.775081 1.097506 0.000000 35 H 3.788426 4.333511 1.097614 1.771488 0.000000 36 H 2.583466 3.789201 1.099610 1.779934 1.775183 37 Br 8.806994 8.352568 6.519320 6.701989 5.646652 36 37 36 H 0.000000 37 Br 7.411947 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545143 2.331325 -0.310057 2 6 0 -0.668188 3.609398 0.527912 3 6 0 -1.572150 4.668955 -0.111808 4 1 0 -1.625298 5.577370 0.500289 5 1 0 -1.202477 4.956872 -1.104134 6 1 0 -2.594431 4.291166 -0.238567 7 1 0 -1.058350 3.352753 1.523780 8 1 0 0.332060 4.035467 0.695689 9 6 0 0.383810 1.278658 0.308960 10 1 0 1.404905 1.682187 0.402553 11 1 0 0.040075 1.066411 1.331755 12 6 0 0.423604 -0.014825 -0.507620 13 6 0 1.256138 -1.096062 -0.042827 14 1 0 1.376907 -1.910632 -0.753366 15 6 0 1.209127 -1.549049 1.395307 16 1 0 0.205181 -1.950096 1.600760 17 1 0 1.938870 -2.337497 1.591738 18 1 0 1.389056 -0.725415 2.090470 19 1 0 0.617928 0.196550 -1.567389 20 1 0 -1.530152 1.868827 -0.453471 21 1 0 -0.176243 2.593676 -1.314157 22 1 0 -0.753121 -0.442823 -0.553774 23 8 0 -2.178857 -0.555712 -0.879514 24 6 0 -2.981153 -1.404250 -0.134845 25 6 0 -2.995304 -1.021250 1.369139 26 1 0 -3.666566 -1.654321 1.967236 27 1 0 -1.987045 -1.105814 1.794325 28 1 0 -3.316677 0.022180 1.482026 29 6 0 -4.433243 -1.298980 -0.670884 30 1 0 -4.454946 -1.556302 -1.737277 31 1 0 -5.134235 -1.961099 -0.142323 32 1 0 -4.793164 -0.267207 -0.569500 33 6 0 -2.517434 -2.880114 -0.268983 34 1 0 -2.497149 -3.166114 -1.328376 35 1 0 -1.500034 -2.996834 0.126023 36 1 0 -3.168423 -3.587004 0.265490 37 35 0 3.549252 -0.493699 -0.225699 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4998320 0.2638707 0.1871692 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.6488157469 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.001650 0.000487 -0.000343 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= 20766483. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2623. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1781 763. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2623. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2619 2350. Error on total polarization charges = 0.01010 SCF Done: E(RB3LYP) = -3080.64346573 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0068 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 -0.000105073 0.000097667 0.000073508 2 6 0.000029748 0.000066613 0.000006804 3 6 0.000007642 0.000042997 -0.000007052 4 1 0.000005016 0.000094151 -0.000001790 5 1 -0.000014707 -0.000064070 0.000079171 6 1 0.000011138 -0.000056569 -0.000094001 7 1 -0.000065681 -0.000083146 0.000091092 8 1 0.000061951 -0.000088071 -0.000116431 9 6 -0.000004614 0.000274159 0.000028084 10 1 -0.000000089 -0.000010732 0.000013667 11 1 0.000003800 -0.000003651 0.000016422 12 6 -0.000046653 -0.000027141 0.000034605 13 6 -0.000425302 0.000224509 0.000296253 14 1 -0.000003491 0.000096084 -0.000000032 15 6 0.000321668 -0.000273164 -0.000267296 16 1 -0.000009563 -0.000015413 -0.000007689 17 1 0.000007982 -0.000004523 0.000001241 18 1 -0.000006526 0.000136994 0.000089688 19 1 0.000017656 -0.000058946 0.000098811 20 1 0.000260744 -0.000187613 -0.000147980 21 1 -0.000035718 -0.000012012 -0.000006846 22 1 0.000077009 -0.000124575 0.000011569 23 8 0.000029374 -0.000008546 -0.000105764 24 6 0.000135699 -0.000029173 0.000030083 25 6 -0.000089376 -0.000162818 0.000022888 26 1 0.000050519 0.000009082 0.000027046 27 1 -0.000037118 0.000064894 -0.000020488 28 1 -0.000267602 0.000123458 -0.000155293 29 6 -0.000009384 0.000026387 0.000010499 30 1 -0.000014645 0.000010904 -0.000068009 31 1 0.000012564 0.000007744 0.000038610 32 1 0.000091368 -0.000062418 0.000061722 33 6 0.000007579 0.000002438 0.000117179 34 1 -0.000078492 0.000060038 0.000032178 35 1 -0.000015461 0.000025239 -0.000011105 36 1 0.000026594 0.000005040 -0.000021957 37 35 0.000071448 -0.000095819 -0.000149387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425302 RMS 0.000105345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748191 RMS 0.000108251 Search for a saddle point. Step number 82 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 21 22 23 24 26 27 29 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 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 --- -0.02889 -0.00309 0.00124 0.00196 0.00247 Eigenvalues --- 0.00312 0.00437 0.00508 0.00744 0.00837 Eigenvalues --- 0.01080 0.01424 0.01993 0.02675 0.02845 Eigenvalues --- 0.03370 0.03382 0.03687 0.03889 0.04002 Eigenvalues --- 0.04031 0.04160 0.04196 0.04465 0.04568 Eigenvalues --- 0.04586 0.04600 0.04715 0.04725 0.04773 Eigenvalues --- 0.04863 0.04881 0.04913 0.05352 0.05984 Eigenvalues --- 0.06382 0.06689 0.06879 0.07030 0.07254 Eigenvalues --- 0.07512 0.07607 0.07777 0.08857 0.09834 Eigenvalues --- 0.10153 0.11505 0.11530 0.11779 0.11989 Eigenvalues --- 0.12202 0.12331 0.12494 0.12542 0.12931 Eigenvalues --- 0.13346 0.13611 0.13650 0.14299 0.14480 Eigenvalues --- 0.14599 0.15122 0.16130 0.16399 0.17499 Eigenvalues --- 0.17705 0.18172 0.18890 0.20281 0.22060 Eigenvalues --- 0.22903 0.24340 0.24584 0.25759 0.27905 Eigenvalues --- 0.28466 0.29564 0.31402 0.31950 0.32306 Eigenvalues --- 0.32469 0.32521 0.32697 0.32756 0.32915 Eigenvalues --- 0.33030 0.33080 0.33197 0.33278 0.33333 Eigenvalues --- 0.33450 0.33498 0.33601 0.33657 0.33874 Eigenvalues --- 0.33909 0.33996 0.34075 0.34250 0.34327 Eigenvalues --- 0.34482 0.38288 0.44102 0.61581 1.45157 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 A71 1 0.70381 -0.39647 -0.39497 0.11404 0.10865 R14 D40 D38 D42 D53 1 0.10414 -0.09662 0.09424 -0.09100 0.08964 RFO step: Lambda0=7.169980980D-07 Lambda=-3.08675028D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17022325 RMS(Int)= 0.00872851 Iteration 2 RMS(Cart)= 0.01562256 RMS(Int)= 0.00020952 Iteration 3 RMS(Cart)= 0.00012178 RMS(Int)= 0.00020064 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89739 -0.00000 0.00000 -0.00058 -0.00058 2.89681 R2 2.89951 0.00012 0.00000 0.00173 0.00172 2.90123 R3 2.07415 0.00001 0.00000 0.00061 0.00061 2.07476 R4 2.08139 -0.00000 0.00000 0.00072 0.00072 2.08210 R5 2.89631 -0.00001 0.00000 0.00036 0.00036 2.89667 R6 2.07857 0.00001 0.00000 0.00021 0.00021 2.07877 R7 2.07885 -0.00000 0.00000 0.00009 0.00009 2.07894 R8 2.07242 -0.00000 0.00000 -0.00009 -0.00009 2.07233 R9 2.07377 0.00000 0.00000 0.00042 0.00042 2.07419 R10 2.07341 -0.00001 0.00000 -0.00043 -0.00043 2.07298 R11 2.08233 0.00001 0.00000 0.00077 0.00077 2.08310 R12 2.07811 0.00000 0.00000 -0.00089 -0.00089 2.07722 R13 2.89164 -0.00001 0.00000 0.00124 0.00124 2.89288 R14 2.72423 0.00005 0.00000 -0.00242 -0.00242 2.72181 R15 2.07487 -0.00001 0.00000 -0.00066 -0.00066 2.07422 R16 2.36782 -0.00007 0.00000 -0.00763 -0.00762 2.36020 R17 2.05535 -0.00000 0.00000 -0.00034 -0.00034 2.05502 R18 2.85069 -0.00044 0.00000 -0.01087 -0.01120 2.83949 R19 4.49368 -0.00003 0.00000 0.04074 0.04100 4.53467 R20 2.07952 -0.00002 0.00000 0.00092 0.00092 2.08044 R21 2.06384 -0.00001 0.00000 -0.00085 -0.00085 2.06299 R22 2.06491 0.00003 0.00000 0.00109 0.00136 2.06627 R23 6.00112 0.00008 0.00000 0.13230 0.13217 6.13329 R24 2.77190 -0.00005 0.00000 0.01318 0.01317 2.78506 R25 2.61727 0.00012 0.00000 0.00183 0.00183 2.61910 R26 2.93295 0.00002 0.00000 -0.00199 -0.00199 2.93096 R27 2.93181 0.00004 0.00000 -0.00145 -0.00145 2.93036 R28 2.93437 -0.00002 0.00000 0.00097 0.00097 2.93535 R29 2.07792 -0.00000 0.00000 0.00029 0.00029 2.07821 R30 2.07399 -0.00001 0.00000 -0.00304 -0.00304 2.07095 R31 2.07420 -0.00031 0.00000 -0.00469 -0.00469 2.06951 R32 2.07344 0.00005 0.00000 0.00039 0.00039 2.07382 R33 2.07798 0.00000 0.00000 0.00009 0.00009 2.07807 R34 2.07386 0.00011 0.00000 0.00232 0.00232 2.07618 R35 2.07399 -0.00007 0.00000 -0.00131 -0.00131 2.07268 R36 2.07419 -0.00000 0.00000 0.00205 0.00205 2.07624 R37 2.07796 -0.00000 0.00000 -0.00028 -0.00028 2.07768 A1 1.98230 -0.00005 0.00000 0.00252 0.00248 1.98477 A2 1.92905 -0.00002 0.00000 0.00706 0.00702 1.93607 A3 1.90347 0.00004 0.00000 -0.00592 -0.00593 1.89754 A4 1.88279 0.00015 0.00000 0.00549 0.00545 1.88824 A5 1.90543 -0.00004 0.00000 -0.00701 -0.00702 1.89842 A6 1.85649 -0.00009 0.00000 -0.00251 -0.00248 1.85401 A7 1.97739 0.00001 0.00000 -0.00251 -0.00251 1.97488 A8 1.90583 -0.00000 0.00000 0.00118 0.00118 1.90701 A9 1.91053 -0.00001 0.00000 0.00078 0.00078 1.91131 A10 1.90710 0.00000 0.00000 -0.00026 -0.00026 1.90683 A11 1.90941 -0.00000 0.00000 0.00051 0.00051 1.90992 A12 1.84919 0.00001 0.00000 0.00051 0.00051 1.84970 A13 1.94794 0.00000 0.00000 0.00089 0.00089 1.94883 A14 1.93920 -0.00001 0.00000 -0.00324 -0.00324 1.93596 A15 1.93875 0.00000 0.00000 0.00259 0.00259 1.94134 A16 1.87937 -0.00000 0.00000 -0.00045 -0.00045 1.87892 A17 1.88025 0.00000 0.00000 0.00073 0.00073 1.88098 A18 1.87521 0.00000 0.00000 -0.00055 -0.00055 1.87466 A19 1.92203 -0.00008 0.00000 -0.00879 -0.00884 1.91319 A20 1.89484 0.00015 0.00000 0.01336 0.01335 1.90819 A21 1.96101 -0.00013 0.00000 -0.00380 -0.00386 1.95715 A22 1.85598 -0.00002 0.00000 -0.00186 -0.00181 1.85416 A23 1.90793 0.00010 0.00000 -0.00493 -0.00500 1.90293 A24 1.91911 -0.00001 0.00000 0.00628 0.00625 1.92535 A25 2.06799 0.00035 0.00000 0.01556 0.01526 2.08325 A26 1.93579 -0.00012 0.00000 -0.00465 -0.00405 1.93175 A27 1.85873 -0.00021 0.00000 -0.02071 -0.02060 1.83814 A28 1.93197 -0.00012 0.00000 -0.00565 -0.00596 1.92601 A29 1.87343 -0.00009 0.00000 -0.00561 -0.00551 1.86792 A30 1.76850 0.00015 0.00000 0.02136 0.02130 1.78980 A31 1.99897 -0.00000 0.00000 -0.00304 -0.00322 1.99575 A32 2.11133 0.00004 0.00000 0.01119 0.01092 2.12226 A33 1.91997 -0.00009 0.00000 -0.00645 -0.00605 1.91392 A34 1.98381 -0.00005 0.00000 0.00133 0.00166 1.98547 A35 1.60320 -0.00003 0.00000 -0.01318 -0.01327 1.58993 A36 1.75121 0.00012 0.00000 0.00263 0.00228 1.75348 A37 1.89216 -0.00001 0.00000 -0.00686 -0.00639 1.88577 A38 1.94704 -0.00003 0.00000 0.00624 0.00595 1.95299 A39 1.95522 0.00005 0.00000 0.00184 0.00137 1.95659 A40 1.88905 0.00001 0.00000 -0.00362 -0.00365 1.88540 A41 1.88194 -0.00002 0.00000 -0.00427 -0.00430 1.87765 A42 1.89622 0.00000 0.00000 0.00604 0.00631 1.90254 A43 1.26925 -0.00006 0.00000 -0.04359 -0.04389 1.22537 A44 2.08380 -0.00004 0.00000 -0.01406 -0.01406 2.06974 A45 1.95531 0.00012 0.00000 0.00346 0.00346 1.95877 A46 1.89108 -0.00017 0.00000 -0.00778 -0.00780 1.88329 A47 1.94214 0.00014 0.00000 0.00344 0.00346 1.94560 A48 1.88550 0.00016 0.00000 -0.00003 0.00000 1.88550 A49 1.89756 -0.00034 0.00000 -0.01024 -0.01023 1.88732 A50 1.89036 0.00010 0.00000 0.01150 0.01150 1.90186 A51 1.97205 -0.00004 0.00000 -0.00343 -0.00343 1.96863 A52 1.92626 0.00001 0.00000 0.00168 0.00167 1.92792 A53 1.91444 0.00016 0.00000 0.00913 0.00912 1.92356 A54 1.88151 -0.00002 0.00000 -0.00117 -0.00117 1.88034 A55 1.88876 -0.00009 0.00000 -0.00471 -0.00470 1.88405 A56 1.87799 -0.00004 0.00000 -0.00174 -0.00176 1.87623 A57 1.91602 -0.00001 0.00000 0.00114 0.00113 1.91715 A58 1.97113 0.00001 0.00000 0.00321 0.00321 1.97434 A59 1.91647 -0.00002 0.00000 -0.00794 -0.00795 1.90853 A60 1.88951 -0.00000 0.00000 0.00144 0.00144 1.89095 A61 1.87946 0.00001 0.00000 0.00140 0.00139 1.88086 A62 1.88875 0.00001 0.00000 0.00081 0.00081 1.88957 A63 1.91408 0.00010 0.00000 -0.00033 -0.00033 1.91376 A64 1.92494 0.00003 0.00000 0.00476 0.00476 1.92970 A65 1.97384 -0.00003 0.00000 -0.00040 -0.00040 1.97343 A66 1.87815 -0.00004 0.00000 -0.00523 -0.00523 1.87292 A67 1.88872 -0.00005 0.00000 -0.00116 -0.00116 1.88756 A68 1.88123 -0.00001 0.00000 0.00200 0.00199 1.88322 A69 0.75168 -0.00008 0.00000 -0.02118 -0.02121 0.73047 A70 2.89061 -0.00024 0.00000 -0.05758 -0.05744 2.83317 A71 2.93233 0.00075 0.00000 0.08547 0.08555 3.01787 D1 3.11866 -0.00003 0.00000 -0.05087 -0.05087 3.06779 D2 -1.03471 -0.00002 0.00000 -0.05206 -0.05206 -1.08678 D3 0.98244 -0.00002 0.00000 -0.05036 -0.05036 0.93207 D4 -1.04569 0.00011 0.00000 -0.03673 -0.03672 -1.08241 D5 1.08413 0.00012 0.00000 -0.03792 -0.03791 1.04622 D6 3.10128 0.00012 0.00000 -0.03622 -0.03621 3.06507 D7 0.98936 0.00002 0.00000 -0.03923 -0.03924 0.95012 D8 3.11918 0.00002 0.00000 -0.04042 -0.04043 3.07875 D9 -1.14686 0.00002 0.00000 -0.03872 -0.03873 -1.18559 D10 -1.06768 -0.00004 0.00000 0.02876 0.02879 -1.03889 D11 0.95777 -0.00003 0.00000 0.02930 0.02929 0.98706 D12 3.08418 -0.00002 0.00000 0.04401 0.04400 3.12818 D13 3.07102 -0.00008 0.00000 0.01406 0.01408 3.08510 D14 -1.18672 -0.00008 0.00000 0.01461 0.01458 -1.17215 D15 0.93969 -0.00007 0.00000 0.02931 0.02929 0.96898 D16 1.06053 -0.00004 0.00000 0.01773 0.01776 1.07829 D17 3.08597 -0.00003 0.00000 0.01827 0.01826 3.10423 D18 -1.07080 -0.00002 0.00000 0.03297 0.03297 -1.03783 D19 -3.12269 -0.00006 0.00000 0.16745 0.16745 -2.95524 D20 -1.02476 -0.00006 0.00000 0.16527 0.16527 -0.85949 D21 1.06176 -0.00006 0.00000 0.16414 0.16414 1.22590 D22 1.03140 -0.00006 0.00000 0.16783 0.16784 1.19923 D23 3.12932 -0.00007 0.00000 0.16566 0.16566 -2.98820 D24 -1.06735 -0.00007 0.00000 0.16453 0.16453 -0.90282 D25 -0.98584 -0.00007 0.00000 0.16709 0.16709 -0.81875 D26 1.11209 -0.00007 0.00000 0.16491 0.16491 1.27700 D27 -3.08459 -0.00007 0.00000 0.16378 0.16378 -2.92080 D28 -3.14028 -0.00013 0.00000 0.05341 0.05342 -3.08686 D29 0.88050 -0.00017 0.00000 0.05180 0.05194 0.93244 D30 -1.02921 -0.00018 0.00000 0.03964 0.03950 -0.98971 D31 1.00359 -0.00002 0.00000 0.07072 0.07072 1.07431 D32 -1.25880 -0.00005 0.00000 0.06911 0.06924 -1.18957 D33 3.11467 -0.00006 0.00000 0.05696 0.05680 -3.11172 D34 -1.02775 -0.00004 0.00000 0.07224 0.07226 -0.95549 D35 2.99304 -0.00007 0.00000 0.07064 0.07078 3.06382 D36 1.08333 -0.00009 0.00000 0.05848 0.05834 1.14167 D37 -2.96078 -0.00008 0.00000 0.00847 0.00835 -2.95243 D38 0.84328 -0.00005 0.00000 -0.00623 -0.00653 0.83675 D39 -1.18447 -0.00017 0.00000 -0.01219 -0.01214 -1.19661 D40 -0.69663 -0.00005 0.00000 0.01050 0.01066 -0.68597 D41 3.10743 -0.00002 0.00000 -0.00420 -0.00422 3.10321 D42 1.07968 -0.00014 0.00000 -0.01015 -0.00983 1.06985 D43 1.21885 0.00002 0.00000 0.02990 0.02987 1.24873 D44 -1.26027 0.00006 0.00000 0.01520 0.01500 -1.24527 D45 2.99517 -0.00006 0.00000 0.00925 0.00938 3.00455 D46 -1.67728 -0.00010 0.00000 -0.15081 -0.15202 -1.82930 D47 0.61797 -0.00016 0.00000 -0.18544 -0.18544 0.43253 D48 2.64079 -0.00003 0.00000 -0.15129 -0.15008 2.49071 D49 1.11805 0.00001 0.00000 0.06903 0.06910 1.18715 D50 -3.08670 -0.00000 0.00000 0.06395 0.06409 -3.02261 D51 -0.95654 0.00001 0.00000 0.07763 0.07768 -0.87886 D52 -1.36634 0.00003 0.00000 0.05601 0.05603 -1.31031 D53 0.71210 0.00001 0.00000 0.05093 0.05101 0.76311 D54 2.84226 0.00003 0.00000 0.06461 0.06460 2.90686 D55 -3.05327 0.00001 0.00000 0.06920 0.06940 -2.98387 D56 -0.97484 0.00000 0.00000 0.06411 0.06439 -0.91045 D57 1.15532 0.00002 0.00000 0.07780 0.07798 1.23330 D58 1.80189 0.00004 0.00000 -0.00491 -0.00443 1.79746 D59 -2.43935 0.00001 0.00000 -0.01524 -0.01472 -2.45407 D60 -0.44158 -0.00004 0.00000 -0.01641 -0.01560 -0.45718 D61 -0.78360 0.00002 0.00000 -0.03429 -0.03342 -0.81701 D62 -2.86421 0.00001 0.00000 -0.02419 -0.02362 -2.88783 D63 1.37535 0.00001 0.00000 -0.02081 -0.02032 1.35503 D64 0.65335 -0.00008 0.00000 0.03326 0.03330 0.68666 D65 1.03917 -0.00043 0.00000 -0.02427 -0.02427 1.01490 D66 3.11751 -0.00027 0.00000 -0.02725 -0.02724 3.09027 D67 -1.08924 -0.00017 0.00000 -0.01598 -0.01599 -1.10523 D68 3.09203 -0.00003 0.00000 0.06601 0.06601 -3.12515 D69 -1.08311 -0.00007 0.00000 0.06337 0.06335 -1.01976 D70 0.98312 -0.00001 0.00000 0.06787 0.06787 1.05099 D71 1.01040 0.00001 0.00000 0.07356 0.07356 1.08397 D72 3.11844 -0.00003 0.00000 0.07091 0.07091 -3.09383 D73 -1.09850 0.00003 0.00000 0.07541 0.07543 -1.02308 D74 -1.03744 -0.00002 0.00000 0.06547 0.06547 -0.97197 D75 1.07060 -0.00006 0.00000 0.06282 0.06282 1.13342 D76 3.13684 0.00001 0.00000 0.06733 0.06733 -3.07901 D77 1.01141 0.00002 0.00000 0.00449 0.00447 1.01588 D78 3.12178 0.00003 0.00000 0.00930 0.00929 3.13107 D79 -1.05168 0.00003 0.00000 0.00687 0.00685 -1.04483 D80 3.13327 0.00016 0.00000 0.00409 0.00409 3.13736 D81 -1.03954 0.00016 0.00000 0.00890 0.00890 -1.03064 D82 1.07018 0.00017 0.00000 0.00647 0.00647 1.07665 D83 -1.09744 -0.00010 0.00000 -0.00184 -0.00182 -1.09926 D84 1.01293 -0.00010 0.00000 0.00298 0.00299 1.01593 D85 3.12266 -0.00010 0.00000 0.00055 0.00056 3.12322 D86 -0.97531 0.00002 0.00000 0.07971 0.07969 -0.89562 D87 1.09010 0.00004 0.00000 0.07598 0.07596 1.16607 D88 -3.08512 0.00004 0.00000 0.08169 0.08168 -3.00344 D89 -3.13689 0.00001 0.00000 0.08015 0.08014 -3.05675 D90 -1.07148 0.00004 0.00000 0.07643 0.07641 -0.99506 D91 1.03648 0.00003 0.00000 0.08214 0.08213 1.11862 D92 1.10155 -0.00005 0.00000 0.07945 0.07947 1.18103 D93 -3.11622 -0.00002 0.00000 0.07572 0.07574 -3.04047 D94 -1.00825 -0.00003 0.00000 0.08143 0.08146 -0.92679 Item Value Threshold Converged? Maximum Force 0.000748 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.731922 0.001800 NO RMS Displacement 0.174066 0.001200 NO Predicted change in Energy=-8.922648D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248662 -0.055822 -0.252607 2 6 0 0.706115 -0.173356 1.205745 3 6 0 2.228305 -0.277130 1.353402 4 1 0 2.518295 -0.547180 2.375937 5 1 0 2.636363 -1.040920 0.678965 6 1 0 2.717059 0.673465 1.106746 7 1 0 0.345512 0.698969 1.770636 8 1 0 0.232720 -1.051397 1.669669 9 6 0 -1.277116 -0.054475 -0.423039 10 1 0 -1.695719 -0.989820 -0.016804 11 1 0 -1.709282 0.760661 0.174511 12 6 0 -1.693598 0.083181 -1.889699 13 6 0 -3.092488 0.170369 -2.221403 14 1 0 -3.307961 0.079258 -3.283410 15 6 0 -4.017273 1.105002 -1.494062 16 1 0 -3.732106 2.136497 -1.752375 17 1 0 -5.058292 0.958555 -1.788360 18 1 0 -3.936209 1.001928 -0.408531 19 1 0 -1.202132 -0.680972 -2.505588 20 1 0 0.646055 0.856765 -0.715949 21 1 0 0.668496 -0.899168 -0.823988 22 1 0 -1.157026 1.138569 -2.287387 23 8 0 -0.135337 2.165068 -2.560367 24 6 0 -0.545210 3.476134 -2.744805 25 6 0 -1.324355 4.024975 -1.521166 26 1 0 -1.668414 5.059658 -1.664288 27 1 0 -2.205198 3.405276 -1.318482 28 1 0 -0.691653 4.000266 -0.627631 29 6 0 0.721819 4.349026 -2.937944 30 1 0 1.299241 3.982774 -3.796299 31 1 0 0.492925 5.411873 -3.102962 32 1 0 1.358819 4.268378 -2.046428 33 6 0 -1.451660 3.617563 -3.998259 34 1 0 -0.959032 3.157462 -4.863489 35 1 0 -2.404470 3.091871 -3.846783 36 1 0 -1.679001 4.663456 -4.249730 37 35 0 -4.160053 -1.932356 -1.777385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532928 0.000000 3 C 2.558756 1.532852 0.000000 4 H 3.507408 2.189313 1.096630 0.000000 5 H 2.745790 2.180831 1.097612 1.771280 0.000000 6 H 2.910788 2.184217 1.096973 1.772097 1.768792 7 H 2.161620 1.100039 2.161426 2.576871 3.076842 8 H 2.164848 1.100130 2.163764 2.444771 2.599828 9 C 1.535267 2.569100 3.936153 4.741537 4.183636 10 H 2.169924 2.816034 4.217032 4.866113 4.387898 11 H 2.163936 2.787467 4.239267 4.942583 4.731258 12 C 2.543967 3.925074 5.101849 6.027690 5.158508 13 C 3.884662 5.127658 6.425755 7.289122 6.534454 14 H 4.674782 6.027365 7.230304 8.146527 7.231197 15 C 4.592050 5.588699 7.001828 7.773047 7.321060 16 H 4.785612 5.812375 7.141285 7.956921 7.520958 17 H 5.617051 6.593503 8.030697 8.775721 8.324261 18 H 4.319292 5.053548 6.537708 7.198167 6.968111 19 H 2.751643 4.203935 5.179072 6.139117 5.000499 20 H 1.097917 2.181207 2.841029 3.877641 3.083556 21 H 1.101802 2.155930 2.749721 3.712839 2.480215 22 H 2.746427 4.170661 5.169141 6.172222 5.285756 23 O 3.225766 4.512191 5.183505 6.226166 5.334225 24 C 4.394997 5.521904 6.210851 7.196812 6.499876 25 C 4.553738 5.402298 6.276355 7.131477 6.796407 26 H 5.642354 6.423387 7.264446 8.080134 7.825534 27 H 4.374553 5.258713 6.352560 7.182062 6.870165 28 H 4.180513 4.768033 5.544977 6.324907 6.180327 29 C 5.180502 6.133705 6.487409 7.445636 6.767498 30 H 5.474645 6.530364 6.747545 7.752617 6.859548 31 H 6.170890 7.057279 7.432058 8.344505 7.780478 32 H 4.811336 5.543614 5.742517 6.640128 6.103158 33 C 5.514958 6.790339 7.573047 8.586966 7.764652 34 H 5.748387 7.120580 7.784939 8.844516 7.827648 35 H 5.464905 6.772406 7.736582 8.729178 7.935512 36 H 6.477999 7.671097 8.430393 9.416341 8.686444 37 Br 5.028230 5.972666 7.304295 7.985558 7.281456 6 7 8 9 10 6 H 0.000000 7 H 2.462852 0.000000 8 H 3.076357 1.756900 0.000000 9 C 4.338614 2.830691 2.766385 0.000000 10 H 4.847834 3.195869 2.562589 1.102328 0.000000 11 H 4.524286 2.602614 3.048019 1.099218 1.760957 12 C 5.364794 4.234999 4.203221 1.530848 2.158488 13 C 6.714203 5.294869 5.262144 2.565198 2.856091 14 H 7.478464 6.267000 6.192560 3.510547 3.796441 15 C 7.231989 5.464157 5.720288 3.162268 3.458350 16 H 7.204636 5.577192 6.131305 3.548869 4.114965 17 H 8.301748 6.475719 6.632698 4.145796 4.271004 18 H 6.831539 4.813905 5.090680 2.861289 3.023293 19 H 5.499410 4.752424 4.430438 2.176035 2.555985 20 H 2.764936 2.509648 3.082710 2.148195 3.063101 21 H 3.224519 3.064381 2.536021 2.158627 2.499855 22 H 5.171557 4.349531 4.731346 2.216657 3.158445 23 O 4.879422 4.597635 5.326755 3.286061 4.342559 24 C 5.773369 5.375429 6.371129 4.288528 5.358209 25 C 5.871249 4.968574 6.194793 4.224928 5.248732 26 H 6.793356 5.905100 7.216271 5.277136 6.269859 27 H 6.129693 4.834549 5.893591 3.692293 4.612028 28 H 5.069022 4.210221 5.625954 4.101896 5.126619 29 C 5.818097 5.969527 7.115749 5.450807 6.548345 30 H 6.082893 6.533280 7.507140 5.857975 6.926836 31 H 6.717211 6.781236 8.038630 6.340031 7.436142 32 H 4.970988 5.323294 6.586159 5.317010 6.410790 33 C 7.218518 6.710303 7.534038 5.128013 6.094221 34 H 7.438252 7.194278 7.862374 5.489563 6.421293 35 H 7.524374 6.696550 7.385979 4.784604 5.641921 36 H 7.996075 7.487364 8.447101 6.088016 7.062398 37 Br 7.899569 6.309710 5.652851 3.697570 3.171902 11 12 13 14 15 11 H 0.000000 12 C 2.172599 0.000000 13 C 2.828800 1.440320 0.000000 14 H 3.870052 2.132748 1.087469 0.000000 15 C 2.868716 2.569068 1.502595 2.181064 0.000000 16 H 3.114103 2.896633 2.120085 2.599269 1.100921 17 H 3.886888 3.478177 2.161747 2.464142 1.091686 18 H 2.314595 2.840291 2.165608 3.083982 1.093423 19 H 3.085197 1.097629 2.092604 2.370122 3.483951 20 H 2.519875 2.729487 4.088305 4.778140 4.734313 21 H 3.066897 2.771324 4.152309 4.776849 5.140246 22 H 2.551224 1.248963 2.165128 2.596291 2.968418 23 O 3.453871 2.685559 3.583079 3.865092 4.162953 24 C 4.153464 3.682680 4.206025 4.411536 4.386553 25 C 3.698545 3.976166 4.298210 4.754879 3.972252 26 H 4.675920 4.981642 5.122841 5.487627 4.602762 27 H 3.077166 3.409448 3.473783 4.017390 2.933548 28 H 3.489133 4.235595 4.792935 5.410410 4.493663 29 C 5.336103 5.013032 5.702941 5.881275 5.921780 30 H 5.933006 5.272479 6.025115 6.060264 6.468940 31 H 6.101256 5.886242 6.411372 6.551036 6.440465 32 H 5.162354 5.182440 6.052968 6.392002 6.262142 33 C 5.063622 4.122671 4.211019 4.059121 4.377938 34 H 5.629297 4.339841 4.522718 4.182040 4.991841 35 H 4.699855 3.658925 3.413268 3.195234 3.476217 36 H 5.899715 5.152560 5.128341 4.960056 5.071865 37 Br 4.131406 3.187225 2.399646 2.653444 3.053883 16 17 18 19 20 16 H 0.000000 17 H 1.774151 0.000000 18 H 1.770543 1.779011 0.000000 19 H 3.860860 4.251170 3.834707 0.000000 20 H 4.677627 5.805171 4.594858 2.997205 0.000000 21 H 5.426091 6.097315 4.999007 2.524804 1.759396 22 H 2.813030 3.937171 3.357473 1.833133 2.408305 23 O 3.686518 5.127100 4.519947 3.039901 2.392511 24 C 3.596645 5.255559 4.804034 4.215484 3.520861 25 C 3.068725 4.839071 4.147113 4.809362 3.816863 26 H 3.579309 5.322190 4.815079 5.820656 4.890851 27 H 2.032120 3.787793 3.098466 4.371817 3.871382 28 H 3.739391 5.446727 4.423254 5.069646 3.417436 29 C 5.112564 6.799009 6.268829 5.402722 4.139915 30 H 5.735924 7.320925 6.911754 5.447324 4.437020 31 H 5.513897 7.237142 6.806232 6.352389 5.144929 32 H 5.527106 7.225015 6.433484 5.591544 3.730592 33 C 3.526753 4.996176 5.089271 4.557164 4.774513 34 H 4.290845 5.576338 5.775514 4.511361 5.007155 35 H 2.657424 3.978809 4.305306 4.180762 4.909534 36 H 4.103358 5.586075 5.766852 5.642017 5.690729 37 Br 4.091373 3.027263 3.245595 3.293257 5.657254 21 22 23 24 25 21 H 0.000000 22 H 3.102650 0.000000 23 O 3.612575 1.473793 0.000000 24 C 4.930099 2.459219 1.385968 0.000000 25 C 5.357676 2.991058 2.439868 1.550995 0.000000 26 H 6.455606 4.003087 3.395870 2.221858 1.099740 27 H 5.199122 2.678694 2.713801 2.189744 1.095898 28 H 5.088518 3.340760 2.722666 2.185998 1.095138 29 C 5.658197 3.776283 2.376332 1.550679 2.509800 30 H 5.750290 4.049637 2.624804 2.182733 3.472933 31 H 6.712212 4.652809 3.351249 2.225553 2.779941 32 H 5.354852 4.022840 2.630694 2.177316 2.744916 33 C 5.913705 3.026434 2.431045 1.553319 2.513599 34 H 5.951694 3.278938 2.639638 2.182115 3.472343 35 H 5.874419 2.793424 2.768175 2.195190 2.728704 36 H 6.941847 4.067933 3.388036 2.227110 2.824623 37 Br 5.029049 4.325374 5.796575 6.576835 6.602774 26 27 28 29 30 26 H 0.000000 27 H 1.773329 0.000000 28 H 1.775114 1.766948 0.000000 29 C 2.800073 3.475737 2.730766 0.000000 30 H 3.809478 4.330608 3.742248 1.097420 0.000000 31 H 2.620157 3.806661 3.085956 1.099667 1.781343 32 H 3.152188 3.738591 2.507849 1.098669 1.774025 33 C 2.752097 2.791790 3.476378 2.526522 2.782376 34 H 3.788992 3.765823 4.327160 2.820073 2.630557 35 H 3.029397 2.555433 3.757907 3.490001 3.809689 36 H 2.615645 3.232973 3.812385 2.753831 3.088503 37 Br 7.423565 5.702838 6.967621 8.039610 8.298715 31 32 33 34 35 31 H 0.000000 32 H 1.781465 0.000000 33 C 2.793298 3.483101 0.000000 34 H 3.207804 3.813450 1.096814 0.000000 35 H 3.785574 4.334488 1.098701 1.768413 0.000000 36 H 2.567580 3.773457 1.099461 1.778504 1.777231 37 Br 8.794604 8.305386 6.562719 6.758463 5.710284 36 37 36 H 0.000000 37 Br 7.468122 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647418 2.307473 -0.283785 2 6 0 -0.778437 3.595973 0.536257 3 6 0 -1.687658 4.639650 -0.122293 4 1 0 -1.617833 5.611937 0.380081 5 1 0 -1.415029 4.788566 -1.175027 6 1 0 -2.737987 4.324205 -0.096707 7 1 0 -1.169963 3.352311 1.534968 8 1 0 0.218948 4.030484 0.699683 9 6 0 0.340188 1.294106 0.311839 10 1 0 1.341829 1.749366 0.379528 11 1 0 0.040396 1.056334 1.342309 12 6 0 0.428776 0.014954 -0.524473 13 6 0 1.259836 -1.069977 -0.069737 14 1 0 1.411617 -1.856971 -0.804715 15 6 0 1.199149 -1.567939 1.346647 16 1 0 0.220299 -2.048692 1.497502 17 1 0 1.974464 -2.308718 1.551367 18 1 0 1.283070 -0.754658 2.072666 19 1 0 0.650319 0.251949 -1.573063 20 1 0 -1.621128 1.812497 -0.394735 21 1 0 -0.316849 2.568350 -1.301938 22 1 0 -0.740127 -0.420716 -0.585864 23 8 0 -2.197718 -0.474372 -0.797085 24 6 0 -2.928895 -1.445900 -0.131937 25 6 0 -2.766705 -1.350978 1.407631 26 1 0 -3.330144 -2.128237 1.944132 27 1 0 -1.711993 -1.449302 1.688534 28 1 0 -3.113166 -0.375548 1.765160 29 6 0 -4.426700 -1.230832 -0.470953 30 1 0 -4.574807 -1.287898 -1.556834 31 1 0 -5.087905 -1.967688 0.007712 32 1 0 -4.733876 -0.228268 -0.142957 33 6 0 -2.511077 -2.874879 -0.574933 34 1 0 -2.533292 -2.943003 -1.669404 35 1 0 -1.483015 -3.093093 -0.254598 36 1 0 -3.165217 -3.660116 -0.169572 37 35 0 3.568765 -0.431372 -0.208775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5018375 0.2647617 0.1875733 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.5962816292 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999879 -0.011869 -0.003244 -0.009539 Ang= -1.78 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= 20561772. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1796 766. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1846 938. Error on total polarization charges = 0.01034 SCF Done: E(RB3LYP) = -3080.64190592 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0068 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 0.000183761 0.000035653 -0.000037568 2 6 -0.000521812 0.000261570 0.000116058 3 6 0.000410521 0.000146308 0.000059048 4 1 0.000154250 0.000771864 0.000153720 5 1 0.000047261 -0.000391043 0.000640669 6 1 0.000167611 -0.000221780 -0.000591654 7 1 -0.000331921 -0.000573924 0.000553697 8 1 0.000108994 -0.000326147 -0.000598350 9 6 -0.000368411 -0.001402676 -0.000318016 10 1 -0.000556049 0.000398193 0.000092129 11 1 0.000797304 0.000461725 -0.000183102 12 6 -0.000655473 -0.000214441 -0.000126165 13 6 0.000743515 -0.001955116 -0.000545129 14 1 -0.000249554 0.000064136 -0.000013287 15 6 -0.000172908 0.001456981 0.001032631 16 1 -0.000699745 -0.000717445 0.000098929 17 1 0.000010021 -0.000355300 -0.000009620 18 1 -0.000678039 -0.000064102 -0.000301423 19 1 0.000786238 0.000640559 -0.000246055 20 1 -0.000732975 -0.000529238 0.000529121 21 1 -0.000218353 -0.000137868 0.000092585 22 1 0.000901692 0.001566678 0.000751759 23 8 -0.001552496 0.000113213 -0.001177616 24 6 -0.000173587 -0.000456878 0.000282180 25 6 -0.000249472 0.001261795 -0.000056999 26 1 0.000268843 0.000103796 0.000056163 27 1 0.000338409 0.000528297 -0.000268189 28 1 0.001206724 -0.000356395 0.001307636 29 6 0.000030514 0.000189862 0.000110030 30 1 -0.000150128 0.000121274 0.000002600 31 1 -0.000038089 -0.000010715 0.000005982 32 1 -0.000251541 0.000005428 -0.001168445 33 6 0.000582453 -0.000858367 -0.000842322 34 1 0.000718558 0.000339328 -0.000074518 35 1 0.000435279 0.000295055 0.000150465 36 1 -0.000464393 -0.000084796 0.000409676 37 35 0.000173001 -0.000105484 0.000113375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955116 RMS 0.000581691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009202658 RMS 0.001063623 Search for a saddle point. Step number 83 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.02888 0.00029 0.00126 0.00197 0.00280 Eigenvalues --- 0.00369 0.00439 0.00511 0.00806 0.00840 Eigenvalues --- 0.01108 0.01424 0.02100 0.02700 0.02844 Eigenvalues --- 0.03375 0.03430 0.03690 0.03894 0.04007 Eigenvalues --- 0.04034 0.04161 0.04198 0.04471 0.04569 Eigenvalues --- 0.04590 0.04601 0.04716 0.04725 0.04793 Eigenvalues --- 0.04861 0.04881 0.04914 0.05369 0.05993 Eigenvalues --- 0.06375 0.06679 0.06944 0.07032 0.07255 Eigenvalues --- 0.07525 0.07606 0.07771 0.08859 0.09841 Eigenvalues --- 0.10147 0.11502 0.11583 0.11777 0.11989 Eigenvalues --- 0.12162 0.12328 0.12494 0.12527 0.12913 Eigenvalues --- 0.13347 0.13612 0.13649 0.14297 0.14479 Eigenvalues --- 0.14598 0.15100 0.16130 0.16382 0.17504 Eigenvalues --- 0.17692 0.18162 0.18972 0.20269 0.22063 Eigenvalues --- 0.22909 0.24340 0.24591 0.25762 0.27906 Eigenvalues --- 0.28466 0.29567 0.31404 0.31949 0.32307 Eigenvalues --- 0.32470 0.32531 0.32697 0.32757 0.32912 Eigenvalues --- 0.32975 0.33064 0.33150 0.33272 0.33332 Eigenvalues --- 0.33447 0.33492 0.33577 0.33656 0.33855 Eigenvalues --- 0.33882 0.33986 0.34074 0.34248 0.34315 Eigenvalues --- 0.34482 0.38308 0.44103 0.61874 1.45116 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 A71 1 0.70262 -0.39596 -0.39444 0.11398 0.10421 R14 D40 D38 D61 D62 1 0.10407 -0.09615 0.09439 0.09139 0.09063 RFO step: Lambda0=2.577332068D-05 Lambda=-2.47802058D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13737111 RMS(Int)= 0.00490142 Iteration 2 RMS(Cart)= 0.00923666 RMS(Int)= 0.00009071 Iteration 3 RMS(Cart)= 0.00003475 RMS(Int)= 0.00008949 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89681 0.00022 0.00000 0.00088 0.00088 2.89769 R2 2.90123 -0.00046 0.00000 -0.00131 -0.00131 2.89993 R3 2.07476 -0.00092 0.00000 -0.00108 -0.00108 2.07368 R4 2.08210 -0.00003 0.00000 -0.00058 -0.00058 2.08152 R5 2.89667 0.00094 0.00000 0.00117 0.00117 2.89784 R6 2.07877 -0.00006 0.00000 -0.00019 -0.00019 2.07858 R7 2.07894 -0.00004 0.00000 -0.00024 -0.00024 2.07870 R8 2.07233 -0.00001 0.00000 0.00003 0.00003 2.07236 R9 2.07419 -0.00011 0.00000 -0.00038 -0.00038 2.07381 R10 2.07298 0.00002 0.00000 0.00025 0.00025 2.07323 R11 2.08310 -0.00009 0.00000 -0.00074 -0.00074 2.08235 R12 2.07722 -0.00007 0.00000 0.00088 0.00088 2.07810 R13 2.89288 0.00026 0.00000 -0.00051 -0.00050 2.89238 R14 2.72181 0.00064 0.00000 0.00333 0.00333 2.72514 R15 2.07422 0.00005 0.00000 0.00072 0.00072 2.07494 R16 2.36020 0.00314 0.00000 0.00605 0.00606 2.36626 R17 2.05502 0.00006 0.00000 0.00061 0.00061 2.05563 R18 2.83949 0.00136 0.00000 0.01401 0.01399 2.85348 R19 4.53467 0.00005 0.00000 -0.03501 -0.03501 4.49966 R20 2.08044 -0.00089 0.00000 -0.00079 -0.00079 2.07965 R21 2.06299 0.00004 0.00000 0.00039 0.00039 2.06338 R22 2.06627 -0.00004 0.00000 -0.00104 -0.00106 2.06521 R23 6.13329 -0.00004 0.00000 -0.03827 -0.03824 6.09504 R24 2.78506 0.00152 0.00000 -0.00791 -0.00792 2.77715 R25 2.61910 0.00040 0.00000 -0.00257 -0.00257 2.61653 R26 2.93096 0.00059 0.00000 0.00253 0.00253 2.93348 R27 2.93036 -0.00005 0.00000 0.00166 0.00166 2.93202 R28 2.93535 -0.00047 0.00000 -0.00122 -0.00122 2.93413 R29 2.07821 0.00001 0.00000 -0.00005 -0.00005 2.07816 R30 2.07095 -0.00061 0.00000 0.00187 0.00187 2.07282 R31 2.06951 0.00177 0.00000 0.00434 0.00434 2.07385 R32 2.07382 -0.00013 0.00000 -0.00000 -0.00000 2.07382 R33 2.07807 0.00000 0.00000 -0.00006 -0.00006 2.07801 R34 2.07618 -0.00110 0.00000 -0.00213 -0.00213 2.07406 R35 2.07268 0.00024 0.00000 0.00054 0.00054 2.07322 R36 2.07624 -0.00049 0.00000 -0.00174 -0.00174 2.07450 R37 2.07768 -0.00008 0.00000 0.00014 0.00014 2.07782 A1 1.98477 0.00050 0.00000 -0.00206 -0.00210 1.98267 A2 1.93607 -0.00004 0.00000 -0.00495 -0.00497 1.93110 A3 1.89754 -0.00014 0.00000 0.00472 0.00472 1.90227 A4 1.88824 -0.00058 0.00000 -0.00414 -0.00416 1.88408 A5 1.89842 -0.00001 0.00000 0.00537 0.00537 1.90379 A6 1.85401 0.00025 0.00000 0.00149 0.00150 1.85552 A7 1.97488 0.00004 0.00000 0.00221 0.00221 1.97709 A8 1.90701 -0.00009 0.00000 -0.00191 -0.00191 1.90510 A9 1.91131 0.00002 0.00000 0.00019 0.00019 1.91149 A10 1.90683 0.00002 0.00000 -0.00092 -0.00092 1.90592 A11 1.90992 0.00006 0.00000 0.00077 0.00077 1.91069 A12 1.84970 -0.00005 0.00000 -0.00054 -0.00054 1.84916 A13 1.94883 0.00010 0.00000 -0.00030 -0.00030 1.94852 A14 1.93596 0.00025 0.00000 0.00259 0.00259 1.93855 A15 1.94134 0.00009 0.00000 -0.00121 -0.00121 1.94013 A16 1.87892 -0.00015 0.00000 -0.00002 -0.00002 1.87890 A17 1.88098 -0.00017 0.00000 -0.00109 -0.00109 1.87989 A18 1.87466 -0.00014 0.00000 -0.00001 -0.00001 1.87465 A19 1.91319 -0.00025 0.00000 0.00518 0.00514 1.91833 A20 1.90819 -0.00051 0.00000 -0.01066 -0.01066 1.89753 A21 1.95715 0.00112 0.00000 0.00595 0.00594 1.96309 A22 1.85416 0.00024 0.00000 0.00190 0.00193 1.85609 A23 1.90293 -0.00041 0.00000 0.00229 0.00224 1.90517 A24 1.92535 -0.00025 0.00000 -0.00476 -0.00476 1.92059 A25 2.08325 -0.00269 0.00000 -0.01477 -0.01519 2.06807 A26 1.93175 0.00071 0.00000 0.00110 0.00135 1.93309 A27 1.83814 0.00134 0.00000 0.01573 0.01581 1.85395 A28 1.92601 0.00050 0.00000 0.00049 0.00047 1.92648 A29 1.86792 0.00192 0.00000 0.01498 0.01511 1.88304 A30 1.78980 -0.00154 0.00000 -0.01653 -0.01652 1.77328 A31 1.99575 -0.00047 0.00000 0.00292 0.00286 1.99861 A32 2.12226 0.00137 0.00000 -0.00641 -0.00643 2.11583 A33 1.91392 -0.00096 0.00000 -0.00110 -0.00110 1.91282 A34 1.98547 -0.00040 0.00000 -0.00478 -0.00481 1.98066 A35 1.58993 0.00029 0.00000 0.01613 0.01614 1.60607 A36 1.75348 -0.00027 0.00000 0.00020 0.00017 1.75365 A37 1.88577 0.00033 0.00000 0.00617 0.00618 1.89195 A38 1.95299 -0.00037 0.00000 -0.00815 -0.00817 1.94482 A39 1.95659 0.00012 0.00000 -0.00013 -0.00020 1.95639 A40 1.88540 -0.00005 0.00000 0.00232 0.00234 1.88774 A41 1.87765 -0.00000 0.00000 0.00518 0.00517 1.88282 A42 1.90254 -0.00002 0.00000 -0.00461 -0.00463 1.89790 A43 1.22537 0.00017 0.00000 0.00713 0.00710 1.23247 A44 2.06974 0.00691 0.00000 0.01604 0.01604 2.08578 A45 1.95877 0.00010 0.00000 -0.00333 -0.00333 1.95544 A46 1.88329 0.00065 0.00000 0.00608 0.00606 1.88935 A47 1.94560 -0.00054 0.00000 -0.00192 -0.00191 1.94369 A48 1.88550 -0.00094 0.00000 0.00032 0.00034 1.88584 A49 1.88732 0.00168 0.00000 0.00929 0.00930 1.89662 A50 1.90186 -0.00103 0.00000 -0.01085 -0.01085 1.89101 A51 1.96863 -0.00001 0.00000 0.00258 0.00259 1.97121 A52 1.92792 0.00014 0.00000 -0.00252 -0.00253 1.92540 A53 1.92356 -0.00048 0.00000 -0.00516 -0.00516 1.91840 A54 1.88034 0.00000 0.00000 0.00054 0.00054 1.88088 A55 1.88405 0.00019 0.00000 0.00259 0.00260 1.88665 A56 1.87623 0.00018 0.00000 0.00220 0.00219 1.87842 A57 1.91715 -0.00013 0.00000 -0.00070 -0.00070 1.91645 A58 1.97434 -0.00014 0.00000 -0.00238 -0.00238 1.97196 A59 1.90853 0.00053 0.00000 0.00601 0.00601 1.91453 A60 1.89095 0.00001 0.00000 -0.00173 -0.00173 1.88922 A61 1.88086 -0.00021 0.00000 -0.00188 -0.00188 1.87898 A62 1.88957 -0.00007 0.00000 0.00062 0.00062 1.89019 A63 1.91376 -0.00049 0.00000 -0.00196 -0.00196 1.91179 A64 1.92970 -0.00017 0.00000 -0.00189 -0.00189 1.92781 A65 1.97343 0.00001 0.00000 -0.00024 -0.00024 1.97320 A66 1.87292 0.00053 0.00000 0.00587 0.00587 1.87879 A67 1.88756 0.00025 0.00000 0.00214 0.00214 1.88970 A68 1.88322 -0.00009 0.00000 -0.00349 -0.00350 1.87972 A69 0.73047 0.00030 0.00000 0.00814 0.00817 0.73864 A70 2.83317 0.00171 0.00000 0.02758 0.02758 2.86075 A71 3.01787 -0.00920 0.00000 -0.06326 -0.06303 2.95484 D1 3.06779 0.00042 0.00000 0.02152 0.02152 3.08930 D2 -1.08678 0.00040 0.00000 0.02046 0.02046 -1.06631 D3 0.93207 0.00030 0.00000 0.01886 0.01886 0.95093 D4 -1.08241 -0.00001 0.00000 0.01082 0.01083 -1.07158 D5 1.04622 -0.00003 0.00000 0.00977 0.00977 1.05599 D6 3.06507 -0.00013 0.00000 0.00816 0.00816 3.07323 D7 0.95012 0.00019 0.00000 0.01262 0.01262 0.96275 D8 3.07875 0.00017 0.00000 0.01157 0.01157 3.09031 D9 -1.18559 0.00007 0.00000 0.00996 0.00996 -1.17563 D10 -1.03889 -0.00001 0.00000 -0.00330 -0.00328 -1.04217 D11 0.98706 -0.00015 0.00000 -0.00414 -0.00415 0.98291 D12 3.12818 -0.00006 0.00000 -0.01373 -0.01374 3.11444 D13 3.08510 0.00013 0.00000 0.00760 0.00762 3.09271 D14 -1.17215 -0.00001 0.00000 0.00676 0.00675 -1.16540 D15 0.96898 0.00008 0.00000 -0.00283 -0.00285 0.96613 D16 1.07829 0.00014 0.00000 0.00524 0.00526 1.08354 D17 3.10423 0.00000 0.00000 0.00439 0.00439 3.10862 D18 -1.03783 0.00009 0.00000 -0.00519 -0.00520 -1.04303 D19 -2.95524 -0.00057 0.00000 -0.07791 -0.07791 -3.03315 D20 -0.85949 -0.00052 0.00000 -0.07638 -0.07638 -0.93587 D21 1.22590 -0.00048 0.00000 -0.07548 -0.07548 1.15042 D22 1.19923 -0.00049 0.00000 -0.07631 -0.07631 1.12293 D23 -2.98820 -0.00044 0.00000 -0.07477 -0.07477 -3.06298 D24 -0.90282 -0.00040 0.00000 -0.07387 -0.07387 -0.97669 D25 -0.81875 -0.00047 0.00000 -0.07558 -0.07558 -0.89433 D26 1.27700 -0.00042 0.00000 -0.07405 -0.07405 1.20295 D27 -2.92080 -0.00038 0.00000 -0.07315 -0.07315 -2.99395 D28 -3.08686 -0.00137 0.00000 -0.04927 -0.04920 -3.13607 D29 0.93244 -0.00029 0.00000 -0.03701 -0.03696 0.89548 D30 -0.98971 0.00051 0.00000 -0.02634 -0.02643 -1.01614 D31 1.07431 -0.00151 0.00000 -0.06128 -0.06123 1.01308 D32 -1.18957 -0.00043 0.00000 -0.04902 -0.04899 -1.23855 D33 -3.11172 0.00037 0.00000 -0.03835 -0.03846 3.13301 D34 -0.95549 -0.00142 0.00000 -0.06222 -0.06215 -1.01764 D35 3.06382 -0.00034 0.00000 -0.04996 -0.04991 3.01391 D36 1.14167 0.00045 0.00000 -0.03929 -0.03938 1.10229 D37 -2.95243 0.00097 0.00000 -0.00235 -0.00248 -2.95491 D38 0.83675 0.00036 0.00000 0.01230 0.01218 0.84894 D39 -1.19661 0.00060 0.00000 0.01750 0.01741 -1.17920 D40 -0.68597 -0.00001 0.00000 -0.01427 -0.01424 -0.70022 D41 3.10321 -0.00061 0.00000 0.00038 0.00042 3.10363 D42 1.06985 -0.00038 0.00000 0.00559 0.00564 1.07549 D43 1.24873 -0.00058 0.00000 -0.02561 -0.02555 1.22318 D44 -1.24527 -0.00119 0.00000 -0.01096 -0.01089 -1.25616 D45 3.00455 -0.00095 0.00000 -0.00575 -0.00566 2.99889 D46 -1.82930 0.00035 0.00000 0.05656 0.05568 -1.77362 D47 0.43253 0.00224 0.00000 0.08216 0.08268 0.51521 D48 2.49071 0.00004 0.00000 0.05664 0.05700 2.54771 D49 1.18715 0.00060 0.00000 -0.00176 -0.00174 1.18541 D50 -3.02261 0.00053 0.00000 0.00019 0.00020 -3.02241 D51 -0.87886 0.00032 0.00000 -0.01199 -0.01198 -0.89084 D52 -1.31031 0.00003 0.00000 0.01020 0.01019 -1.30012 D53 0.76311 -0.00004 0.00000 0.01216 0.01213 0.77524 D54 2.90686 -0.00025 0.00000 -0.00002 -0.00005 2.90681 D55 -2.98387 -0.00008 0.00000 -0.00680 -0.00678 -2.99065 D56 -0.91045 -0.00015 0.00000 -0.00484 -0.00484 -0.91529 D57 1.23330 -0.00036 0.00000 -0.01702 -0.01701 1.21629 D58 1.79746 0.00121 0.00000 -0.00351 -0.00352 1.79394 D59 -2.45407 0.00063 0.00000 0.00601 0.00601 -2.44806 D60 -0.45718 0.00026 0.00000 0.00456 0.00457 -0.45260 D61 -0.81701 0.00013 0.00000 0.01071 0.01074 -0.80628 D62 -2.88783 -0.00034 0.00000 -0.00007 -0.00007 -2.88790 D63 1.35503 -0.00027 0.00000 -0.00321 -0.00319 1.35183 D64 0.68666 -0.00003 0.00000 -0.00527 -0.00529 0.68137 D65 1.01490 0.00280 0.00000 0.08222 0.08221 1.09711 D66 3.09027 0.00212 0.00000 0.08455 0.08456 -3.10835 D67 -1.10523 0.00095 0.00000 0.07395 0.07394 -1.03129 D68 -3.12515 -0.00033 0.00000 -0.03161 -0.03162 3.12642 D69 -1.01976 -0.00024 0.00000 -0.03095 -0.03096 -1.05072 D70 1.05099 -0.00023 0.00000 -0.03304 -0.03304 1.01796 D71 1.08397 -0.00059 0.00000 -0.03734 -0.03733 1.04664 D72 -3.09383 -0.00050 0.00000 -0.03667 -0.03667 -3.13050 D73 -1.02308 -0.00049 0.00000 -0.03876 -0.03875 -1.06183 D74 -0.97197 0.00023 0.00000 -0.02969 -0.02969 -1.00166 D75 1.13342 0.00032 0.00000 -0.02903 -0.02904 1.10438 D76 -3.07901 0.00033 0.00000 -0.03111 -0.03111 -3.11012 D77 1.01588 -0.00011 0.00000 0.01880 0.01879 1.03467 D78 3.13107 -0.00029 0.00000 0.01447 0.01446 -3.13766 D79 -1.04483 -0.00009 0.00000 0.01791 0.01791 -1.02692 D80 3.13736 -0.00016 0.00000 0.01852 0.01852 -3.12731 D81 -1.03064 -0.00033 0.00000 0.01418 0.01418 -1.01646 D82 1.07665 -0.00014 0.00000 0.01763 0.01763 1.09428 D83 -1.09926 0.00075 0.00000 0.02385 0.02385 -1.07541 D84 1.01593 0.00058 0.00000 0.01951 0.01952 1.03545 D85 3.12322 0.00078 0.00000 0.02296 0.02297 -3.13700 D86 -0.89562 0.00004 0.00000 -0.03259 -0.03260 -0.92822 D87 1.16607 0.00029 0.00000 -0.02774 -0.02775 1.13832 D88 -3.00344 0.00006 0.00000 -0.03378 -0.03378 -3.03722 D89 -3.05675 -0.00089 0.00000 -0.03358 -0.03359 -3.09033 D90 -0.99506 -0.00064 0.00000 -0.02872 -0.02874 -1.02380 D91 1.11862 -0.00087 0.00000 -0.03476 -0.03477 1.08384 D92 1.18103 -0.00014 0.00000 -0.03319 -0.03317 1.14786 D93 -3.04047 0.00011 0.00000 -0.02834 -0.02832 -3.06879 D94 -0.92679 -0.00012 0.00000 -0.03438 -0.03436 -0.96115 Item Value Threshold Converged? Maximum Force 0.009203 0.000450 NO RMS Force 0.001064 0.000300 NO Maximum Displacement 0.605640 0.001800 NO RMS Displacement 0.140750 0.001200 NO Predicted change in Energy=-1.399667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233912 -0.071346 -0.223984 2 6 0 0.638596 -0.200518 1.249393 3 6 0 2.156173 -0.274429 1.456817 4 1 0 2.411920 -0.475757 2.504049 5 1 0 2.599392 -1.071766 0.846799 6 1 0 2.641439 0.666720 1.169764 7 1 0 0.238171 0.656852 1.810144 8 1 0 0.165185 -1.093431 1.683670 9 6 0 -1.284491 -0.070032 -0.446177 10 1 0 -1.720109 -1.008427 -0.066818 11 1 0 -1.727807 0.740398 0.150463 12 6 0 -1.660008 0.098142 -1.920418 13 6 0 -3.057393 0.124240 -2.275706 14 1 0 -3.252678 0.061994 -3.344013 15 6 0 -4.037174 1.002670 -1.535108 16 1 0 -3.799949 2.053608 -1.759508 17 1 0 -5.064140 0.810406 -1.852296 18 1 0 -3.973011 0.868040 -0.452469 19 1 0 -1.120254 -0.626241 -2.544571 20 1 0 0.639888 0.851504 -0.657226 21 1 0 0.680268 -0.902506 -0.792514 22 1 0 -1.148765 1.179630 -2.290478 23 8 0 -0.139767 2.198500 -2.612288 24 6 0 -0.527446 3.519550 -2.759504 25 6 0 -1.113419 4.104421 -1.446377 26 1 0 -1.412332 5.158363 -1.542433 27 1 0 -1.996676 3.532984 -1.135770 28 1 0 -0.371162 4.032616 -0.641231 29 6 0 0.724030 4.353627 -3.140883 30 1 0 1.153948 3.972666 -4.075959 31 1 0 0.503379 5.422663 -3.273842 32 1 0 1.487393 4.254001 -2.358609 33 6 0 -1.582270 3.677122 -3.887915 34 1 0 -1.203215 3.220834 -4.810814 35 1 0 -2.512362 3.159901 -3.618600 36 1 0 -1.832661 4.726587 -4.099815 37 35 0 -4.019801 -2.019180 -1.889379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533394 0.000000 3 C 2.561528 1.533469 0.000000 4 H 3.514176 2.189657 1.096647 0.000000 5 H 2.782609 2.183089 1.097411 1.771115 0.000000 6 H 2.878100 2.183992 1.097107 1.771510 1.768730 7 H 2.160548 1.099939 2.161217 2.547448 3.080831 8 H 2.165300 1.100003 2.164777 2.470296 2.574138 9 C 1.534574 2.567148 3.937173 4.746778 4.214239 10 H 2.172790 2.819329 4.229158 4.895585 4.415517 11 H 2.155801 2.773596 4.221580 4.914849 4.742729 12 C 2.548244 3.926892 5.109576 6.040353 5.212357 13 C 3.883362 5.117824 6.424324 7.288308 6.571125 14 H 4.680669 6.025803 7.239946 8.159453 7.286634 15 C 4.595077 5.573503 6.995723 7.751861 7.349883 16 H 4.810956 5.816808 7.158205 7.947510 7.583691 17 H 5.612329 6.569904 8.016235 8.747767 8.340109 18 H 4.316578 5.030414 6.520544 7.163388 6.974770 19 H 2.743501 4.203446 5.183614 6.163397 5.053281 20 H 1.097345 2.177601 2.834788 3.859453 3.130609 21 H 1.101493 2.159609 2.762656 3.748074 2.529631 22 H 2.783366 4.198827 5.203760 6.197278 5.381446 23 O 3.315995 4.612344 5.286239 6.311866 5.492077 24 C 4.461284 5.591942 6.274827 7.232381 6.622894 25 C 4.554840 5.373009 6.188141 7.000850 6.770268 26 H 5.638996 6.381082 7.158558 7.920999 7.785683 27 H 4.335674 5.154871 6.201940 6.982407 6.801334 28 H 4.169258 4.744838 5.416629 6.161473 6.090413 29 C 5.322489 6.326299 6.678981 7.618213 6.989526 30 H 5.660229 6.785309 7.046550 8.041608 7.195077 31 H 6.289544 7.217901 7.587339 8.474544 7.971860 32 H 4.983620 5.794901 5.959147 6.846226 6.314664 33 C 5.547424 6.808838 7.626066 8.605647 7.902895 34 H 5.826044 7.198891 7.923734 8.957746 8.055732 35 H 5.431978 6.702112 7.703875 8.657562 7.998551 36 H 6.504840 7.680983 8.473318 9.417636 8.816631 37 Br 4.966052 5.904243 7.237668 7.940491 7.224817 6 7 8 9 10 6 H 0.000000 7 H 2.487143 0.000000 8 H 3.081243 1.756363 0.000000 9 C 4.308943 2.817418 2.772211 0.000000 10 H 4.833047 3.182923 2.574056 1.101935 0.000000 11 H 4.487172 2.574217 3.049110 1.099684 1.762288 12 C 5.326814 4.222835 4.211962 1.530583 2.159616 13 C 6.681484 5.276229 5.248275 2.555015 2.819654 14 H 7.448522 6.253416 6.188246 3.505516 3.772873 15 C 7.213395 5.439566 5.693329 3.148607 3.401349 16 H 7.210795 5.567742 6.122223 3.544321 4.070257 17 H 8.278251 6.446049 6.593443 4.127722 4.204597 18 H 6.813450 4.785192 5.053229 2.847482 2.957266 19 H 5.442275 4.738691 4.443944 2.177062 2.577819 20 H 2.716292 2.507425 3.080244 2.144063 3.062272 21 H 3.187349 3.066085 2.536385 2.161768 2.509912 22 H 5.157711 4.360273 4.763099 2.231932 3.171543 23 O 4.938154 4.698661 5.420798 3.338962 4.388767 24 C 5.798243 5.446365 6.442136 4.337015 5.401442 25 C 5.723717 4.931273 6.200781 4.296013 5.330335 26 H 6.630530 5.850430 7.209800 5.343616 6.348344 27 H 5.919719 4.684558 5.833232 3.736907 4.673710 28 H 4.866695 4.216196 5.654130 4.207605 5.249926 29 C 5.987605 6.197973 7.297880 5.555570 6.646451 30 H 6.376481 6.817586 7.734100 5.955225 7.010327 31 H 6.850980 6.973536 8.194557 6.431319 7.522487 32 H 5.162347 5.646109 6.832517 5.480694 6.575221 33 C 7.244471 6.701038 7.540181 5.096607 6.047657 34 H 7.554613 7.244908 7.916042 5.466852 6.376467 35 H 7.463648 6.580421 7.305761 4.690885 5.533333 36 H 8.016767 7.468514 8.444684 6.054512 7.011998 37 Br 7.806697 6.243232 5.580125 3.655671 3.103536 11 12 13 14 15 11 H 0.000000 12 C 2.169248 0.000000 13 C 2.834386 1.442081 0.000000 14 H 3.872573 2.136475 1.087792 0.000000 15 C 2.871082 2.572460 1.509998 2.184592 0.000000 16 H 3.109064 2.903289 2.130801 2.603208 1.100501 17 H 3.891923 3.478517 2.162668 2.463075 1.091894 18 H 2.328252 2.845628 2.171586 3.087007 1.092863 19 H 3.082212 1.098012 2.094759 2.379076 3.490098 20 H 2.504134 2.729969 4.101010 4.795229 4.761139 21 H 3.063848 2.783946 4.150202 4.786279 5.141537 22 H 2.546842 1.252170 2.181039 2.604899 2.990787 23 O 3.504386 2.683527 3.595607 3.845815 4.216647 24 C 4.199102 3.700378 4.261787 4.441085 4.489100 25 C 3.774125 4.071087 4.506514 4.951633 4.263459 26 H 4.741712 5.080359 5.346617 5.710126 4.915246 27 H 3.086296 3.539373 3.747548 4.301355 3.274996 28 H 3.647734 4.333305 5.016249 5.601250 4.839343 29 C 5.468079 5.028153 5.738938 5.854364 6.039577 30 H 6.051009 5.251346 5.982197 5.936956 6.498041 31 H 6.215115 5.904449 6.461320 6.545965 6.570856 32 H 5.383156 5.231569 6.141408 6.404078 6.462984 33 C 4.995401 4.084873 4.171112 4.019359 4.326078 34 H 5.571538 4.279516 4.410629 4.041049 4.866398 35 H 4.547016 3.603428 3.363876 3.196951 3.364467 36 H 5.827998 5.118797 5.099896 4.934178 5.030423 37 Br 4.126676 3.170590 2.381118 2.652493 3.042595 16 17 18 19 20 16 H 0.000000 17 H 1.775483 0.000000 18 H 1.773097 1.775782 0.000000 19 H 3.870230 4.254108 3.840310 0.000000 20 H 4.729930 5.828021 4.617471 2.973870 0.000000 21 H 5.453992 6.087317 4.990337 2.527430 1.759683 22 H 2.841575 3.957082 3.384040 1.823882 2.444270 23 O 3.761006 5.172412 4.596596 2.990836 2.498905 24 C 3.722668 5.361351 4.921872 4.193471 3.591756 25 C 3.394309 5.159797 4.431623 4.856463 3.778666 26 H 3.922670 5.686515 5.113900 5.878029 4.852240 27 H 2.414414 4.163554 3.387437 4.477945 3.790886 28 H 4.113830 5.820083 4.798280 5.088102 3.337956 29 C 5.259721 6.907806 6.437319 5.343787 4.294240 30 H 5.795673 7.321829 7.003862 5.354165 4.657643 31 H 5.671188 7.368241 6.981604 6.305335 5.268852 32 H 5.758181 7.418712 6.701799 5.536350 3.897430 33 C 3.476207 4.948255 5.040721 4.531773 4.833162 34 H 4.173238 5.428604 5.674732 4.465728 5.124749 35 H 2.517536 3.892497 4.172590 4.174490 4.902562 36 H 4.061044 5.552502 5.724737 5.619526 5.742925 37 Br 4.080784 3.016384 3.225358 3.282823 5.609967 21 22 23 24 25 21 H 0.000000 22 H 3.150324 0.000000 23 O 3.687854 1.469603 0.000000 24 C 4.988206 2.466019 1.384609 0.000000 25 C 5.358560 3.044365 2.437187 1.552333 0.000000 26 H 6.455655 4.057013 3.394820 2.224857 1.099713 27 H 5.192054 2.755101 2.721960 2.189824 1.096887 28 H 5.048150 3.385884 2.702330 2.185118 1.097434 29 C 5.757055 3.782169 2.381204 1.551556 2.511905 30 H 5.896836 4.036270 2.638881 2.182992 3.474623 31 H 6.796767 4.658316 3.353583 2.224630 2.773341 32 H 5.449190 4.050399 2.633835 2.181677 2.760211 33 C 5.972736 2.996198 2.427832 1.552673 2.522601 34 H 6.057737 3.243698 2.647567 2.180314 3.479688 35 H 5.889210 2.746776 2.750666 2.192552 2.750948 36 H 6.995694 4.040089 3.386717 2.226422 2.818711 37 Br 4.953859 4.316957 5.776338 6.605391 6.792775 26 27 28 29 30 26 H 0.000000 27 H 1.774455 0.000000 28 H 1.778625 1.771016 0.000000 29 C 2.786876 3.477955 2.747863 0.000000 30 H 3.796106 4.331797 3.758578 1.097419 0.000000 31 H 2.595684 3.793746 3.102852 1.099637 1.780203 32 H 3.145221 3.762173 2.540202 1.097543 1.771898 33 C 2.779252 2.786900 3.483406 2.516890 2.758550 34 H 3.805268 3.772661 4.328594 2.790370 2.580985 35 H 3.084540 2.563117 3.769761 3.482445 3.783066 36 H 2.627415 3.199555 3.818295 2.755960 3.080389 37 Br 7.644370 5.957138 7.175979 8.042565 8.212857 31 32 33 34 35 31 H 0.000000 32 H 1.780928 0.000000 33 C 2.788177 3.477700 0.000000 34 H 3.181634 3.784193 1.097098 0.000000 35 H 3.785980 4.333898 1.097779 1.771709 0.000000 36 H 2.573681 3.778610 1.099533 1.780172 1.774279 37 Br 8.817988 8.360752 6.510266 6.627646 5.664402 36 37 36 H 0.000000 37 Br 7.427986 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520365 2.330706 -0.287342 2 6 0 -0.583566 3.626962 0.529372 3 6 0 -1.450046 4.711812 -0.121658 4 1 0 -1.389343 5.660312 0.425422 5 1 0 -1.133077 4.902668 -1.154816 6 1 0 -2.504673 4.411017 -0.152115 7 1 0 -0.976902 3.403072 1.531881 8 1 0 0.434400 4.014209 0.683619 9 6 0 0.402744 1.266078 0.320404 10 1 0 1.429908 1.658108 0.394617 11 1 0 0.074786 1.060559 1.349730 12 6 0 0.417289 -0.029721 -0.494076 13 6 0 1.238578 -1.122190 -0.034084 14 1 0 1.346192 -1.937044 -0.746631 15 6 0 1.196618 -1.581730 1.403676 16 1 0 0.212514 -2.035779 1.594676 17 1 0 1.962894 -2.333114 1.604868 18 1 0 1.325248 -0.752738 2.104087 19 1 0 0.616619 0.178766 -1.553525 20 1 0 -1.520152 1.890918 -0.393074 21 1 0 -0.176390 2.565869 -1.306983 22 1 0 -0.768301 -0.430509 -0.535032 23 8 0 -2.209116 -0.472636 -0.821406 24 6 0 -3.015118 -1.364687 -0.134567 25 6 0 -3.036624 -1.075207 1.390385 26 1 0 -3.684826 -1.766153 1.948774 27 1 0 -2.025181 -1.154373 1.807372 28 1 0 -3.391775 -0.052808 1.571846 29 6 0 -4.463985 -1.223074 -0.671275 30 1 0 -4.484354 -1.436637 -1.747521 31 1 0 -5.174459 -1.898320 -0.172806 32 1 0 -4.811650 -0.191697 -0.529890 33 6 0 -2.553077 -2.830430 -0.355722 34 1 0 -2.482241 -3.034467 -1.431350 35 1 0 -1.557667 -2.988691 0.079286 36 1 0 -3.234403 -3.568764 0.091080 37 35 0 3.536888 -0.532412 -0.233227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4973225 0.2637421 0.1868333 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1131.7507927151 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 0.008275 0.002955 0.017305 Ang= 2.22 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= 20956347. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 5.17D-15 for 1822 732. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 427. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 2629 2482. Error on total polarization charges = 0.01028 SCF Done: E(RB3LYP) = -3080.64305856 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0068 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 -0.000067781 0.000231618 0.000005325 2 6 0.000118914 0.000350022 -0.000013265 3 6 -0.000113387 0.000181232 -0.000006447 4 1 -0.000011053 0.000442409 0.000100395 5 1 -0.000086750 -0.000316393 0.000317349 6 1 0.000028951 -0.000140163 -0.000419282 7 1 -0.000234812 -0.000350135 0.000402950 8 1 0.000208487 -0.000340010 -0.000445260 9 6 0.000123797 -0.000082094 0.000152805 10 1 -0.000238337 0.000107849 0.000026723 11 1 0.000225758 0.000065634 -0.000086112 12 6 0.000013095 -0.000111538 -0.000079520 13 6 -0.000812707 0.000738447 0.000889903 14 1 -0.000176106 -0.000193478 0.000065802 15 6 0.001001361 -0.000850757 -0.000630075 16 1 0.000261190 0.000085021 0.000111941 17 1 -0.000049275 0.000255835 -0.000086139 18 1 -0.000190726 -0.000031636 -0.000111398 19 1 0.000372827 0.000231552 0.000019541 20 1 0.000192784 0.000072519 -0.000326756 21 1 -0.000133633 -0.000174422 0.000109862 22 1 -0.000038536 -0.000032191 0.000611086 23 8 -0.000492171 -0.000061602 -0.000474019 24 6 0.000201006 0.000105396 0.000201023 25 6 0.000285895 -0.000081579 0.000081380 26 1 0.000135153 0.000072364 0.000016385 27 1 -0.000321766 -0.000220784 -0.000026522 28 1 -0.000210488 -0.000025109 -0.000151128 29 6 -0.000022226 -0.000048426 -0.000207101 30 1 -0.000015712 0.000043983 -0.000016949 31 1 0.000020072 -0.000001473 0.000044636 32 1 -0.000041309 0.000055510 0.000017606 33 6 -0.000087218 0.000083142 0.000169794 34 1 0.000152862 0.000039862 -0.000184161 35 1 0.000044682 -0.000193819 -0.000046014 36 1 -0.000082961 -0.000001312 0.000081229 37 35 0.000040114 0.000094527 -0.000115587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001361 RMS 0.000269630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001234978 RMS 0.000225336 Search for a saddle point. Step number 84 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 73 75 79 80 81 82 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 --- -0.02902 0.00041 0.00138 0.00196 0.00274 Eigenvalues --- 0.00387 0.00435 0.00498 0.00798 0.00863 Eigenvalues --- 0.01142 0.01423 0.02172 0.02742 0.02873 Eigenvalues --- 0.03377 0.03538 0.03687 0.03890 0.04004 Eigenvalues --- 0.04031 0.04162 0.04211 0.04470 0.04571 Eigenvalues --- 0.04590 0.04610 0.04716 0.04725 0.04803 Eigenvalues --- 0.04862 0.04883 0.04914 0.05410 0.06000 Eigenvalues --- 0.06376 0.06681 0.06989 0.07042 0.07268 Eigenvalues --- 0.07529 0.07608 0.07775 0.08863 0.09840 Eigenvalues --- 0.10148 0.11506 0.11577 0.11779 0.11989 Eigenvalues --- 0.12177 0.12329 0.12494 0.12559 0.12918 Eigenvalues --- 0.13358 0.13613 0.13651 0.14316 0.14479 Eigenvalues --- 0.14599 0.15121 0.16131 0.16390 0.17507 Eigenvalues --- 0.17697 0.18194 0.19032 0.20273 0.22067 Eigenvalues --- 0.22910 0.24340 0.24601 0.25772 0.27906 Eigenvalues --- 0.28467 0.29569 0.31409 0.31949 0.32307 Eigenvalues --- 0.32471 0.32535 0.32697 0.32757 0.32913 Eigenvalues --- 0.32999 0.33067 0.33162 0.33273 0.33332 Eigenvalues --- 0.33448 0.33504 0.33586 0.33656 0.33864 Eigenvalues --- 0.33884 0.33992 0.34074 0.34253 0.34318 Eigenvalues --- 0.34482 0.38324 0.44119 0.62123 1.45156 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 A71 1 0.70112 -0.39720 -0.39423 0.11374 0.10454 R14 D40 D38 D61 D62 1 0.10400 -0.09658 0.09382 0.09079 0.09042 RFO step: Lambda0=1.255022099D-06 Lambda=-1.11792190D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11630604 RMS(Int)= 0.00885139 Iteration 2 RMS(Cart)= 0.01390921 RMS(Int)= 0.00020226 Iteration 3 RMS(Cart)= 0.00012734 RMS(Int)= 0.00018314 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00018314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89769 -0.00006 0.00000 -0.00071 -0.00072 2.89698 R2 2.89993 -0.00019 0.00000 -0.00088 -0.00088 2.89905 R3 2.07368 0.00026 0.00000 0.00212 0.00212 2.07580 R4 2.08152 0.00002 0.00000 -0.00015 -0.00015 2.08137 R5 2.89784 -0.00022 0.00000 -0.00359 -0.00359 2.89425 R6 2.07858 0.00002 0.00000 -0.00005 -0.00005 2.07853 R7 2.07870 0.00002 0.00000 0.00033 0.00033 2.07904 R8 2.07236 0.00001 0.00000 0.00011 0.00011 2.07247 R9 2.07381 0.00002 0.00000 -0.00001 -0.00001 2.07380 R10 2.07323 -0.00001 0.00000 0.00028 0.00028 2.07351 R11 2.08235 0.00001 0.00000 0.00026 0.00026 2.08261 R12 2.07810 -0.00009 0.00000 -0.00051 -0.00051 2.07759 R13 2.89238 -0.00018 0.00000 -0.00201 -0.00202 2.89037 R14 2.72514 -0.00009 0.00000 -0.00469 -0.00469 2.72045 R15 2.07494 0.00002 0.00000 -0.00061 -0.00061 2.07433 R16 2.36626 -0.00043 0.00000 0.00921 0.00921 2.37547 R17 2.05563 -0.00002 0.00000 -0.00053 -0.00053 2.05509 R18 2.85348 -0.00123 0.00000 -0.00365 -0.00392 2.84956 R19 4.49966 -0.00006 0.00000 0.00107 0.00145 4.50111 R20 2.07965 0.00012 0.00000 -0.00036 -0.00036 2.07928 R21 2.06338 0.00003 0.00000 0.00058 0.00058 2.06396 R22 2.06521 -0.00016 0.00000 -0.00029 0.00012 2.06533 R23 6.09504 -0.00008 0.00000 -0.12504 -0.12534 5.96970 R24 2.77715 -0.00030 0.00000 -0.02530 -0.02529 2.75185 R25 2.61653 -0.00017 0.00000 0.00251 0.00251 2.61904 R26 2.93348 -0.00011 0.00000 -0.00153 -0.00153 2.93196 R27 2.93202 0.00003 0.00000 -0.00121 -0.00121 2.93081 R28 2.93413 -0.00006 0.00000 0.00005 0.00005 2.93418 R29 2.07816 0.00003 0.00000 -0.00043 -0.00043 2.07773 R30 2.07282 0.00037 0.00000 0.00220 0.00220 2.07501 R31 2.07385 -0.00025 0.00000 -0.00193 -0.00193 2.07192 R32 2.07382 -0.00001 0.00000 -0.00047 -0.00047 2.07335 R33 2.07801 -0.00001 0.00000 -0.00022 -0.00022 2.07779 R34 2.07406 -0.00001 0.00000 0.00002 0.00002 2.07408 R35 2.07322 0.00019 0.00000 0.00172 0.00172 2.07494 R36 2.07450 0.00004 0.00000 -0.00059 -0.00059 2.07391 R37 2.07782 0.00000 0.00000 0.00017 0.00017 2.07799 A1 1.98267 -0.00029 0.00000 -0.00105 -0.00104 1.98163 A2 1.93110 0.00015 0.00000 -0.00401 -0.00402 1.92709 A3 1.90227 0.00008 0.00000 0.00202 0.00201 1.90427 A4 1.88408 0.00000 0.00000 -0.00025 -0.00026 1.88381 A5 1.90379 0.00012 0.00000 0.00299 0.00298 1.90677 A6 1.85552 -0.00005 0.00000 0.00048 0.00048 1.85600 A7 1.97709 0.00008 0.00000 0.00096 0.00095 1.97804 A8 1.90510 -0.00002 0.00000 0.00157 0.00156 1.90666 A9 1.91149 -0.00003 0.00000 -0.00291 -0.00291 1.90858 A10 1.90592 -0.00001 0.00000 0.00312 0.00312 1.90904 A11 1.91069 -0.00003 0.00000 -0.00278 -0.00278 1.90791 A12 1.84916 0.00001 0.00000 0.00001 0.00001 1.84917 A13 1.94852 -0.00004 0.00000 -0.00128 -0.00128 1.94724 A14 1.93855 -0.00005 0.00000 0.00064 0.00064 1.93919 A15 1.94013 -0.00002 0.00000 -0.00227 -0.00228 1.93785 A16 1.87890 0.00004 0.00000 0.00090 0.00090 1.87980 A17 1.87989 0.00003 0.00000 0.00079 0.00079 1.88067 A18 1.87465 0.00004 0.00000 0.00143 0.00143 1.87607 A19 1.91833 0.00015 0.00000 0.00661 0.00663 1.92495 A20 1.89753 -0.00001 0.00000 -0.00456 -0.00459 1.89294 A21 1.96309 -0.00016 0.00000 -0.00688 -0.00693 1.95616 A22 1.85609 -0.00002 0.00000 0.00045 0.00046 1.85655 A23 1.90517 0.00010 0.00000 0.00786 0.00787 1.91304 A24 1.92059 -0.00005 0.00000 -0.00310 -0.00314 1.91745 A25 2.06807 0.00035 0.00000 0.00553 0.00557 2.07364 A26 1.93309 -0.00020 0.00000 0.00712 0.00701 1.94010 A27 1.85395 0.00014 0.00000 -0.00063 -0.00066 1.85329 A28 1.92648 0.00020 0.00000 0.01500 0.01454 1.94102 A29 1.88304 -0.00073 0.00000 -0.02400 -0.02400 1.85904 A30 1.77328 0.00018 0.00000 -0.00745 -0.00735 1.76592 A31 1.99861 0.00015 0.00000 0.00114 0.00108 1.99969 A32 2.11583 -0.00036 0.00000 -0.00659 -0.00689 2.10894 A33 1.91282 0.00028 0.00000 0.01342 0.01387 1.92669 A34 1.98066 0.00003 0.00000 0.00499 0.00536 1.98602 A35 1.60607 -0.00021 0.00000 -0.00599 -0.00613 1.59995 A36 1.75365 0.00021 0.00000 -0.00647 -0.00674 1.74691 A37 1.89195 -0.00017 0.00000 -0.00281 -0.00232 1.88963 A38 1.94482 0.00010 0.00000 0.00682 0.00642 1.95124 A39 1.95639 0.00019 0.00000 -0.00187 -0.00206 1.95433 A40 1.88774 0.00002 0.00000 0.00000 -0.00002 1.88772 A41 1.88282 -0.00004 0.00000 -0.00192 -0.00210 1.88072 A42 1.89790 -0.00011 0.00000 -0.00044 -0.00015 1.89775 A43 1.23247 -0.00014 0.00000 0.04941 0.04929 1.28176 A44 2.08578 -0.00105 0.00000 -0.00381 -0.00381 2.08196 A45 1.95544 -0.00027 0.00000 -0.00053 -0.00053 1.95490 A46 1.88935 0.00020 0.00000 0.00265 0.00265 1.89199 A47 1.94369 0.00003 0.00000 -0.00090 -0.00090 1.94279 A48 1.88584 0.00016 0.00000 0.00140 0.00140 1.88724 A49 1.89662 0.00003 0.00000 -0.00262 -0.00262 1.89399 A50 1.89101 -0.00014 0.00000 0.00013 0.00013 1.89115 A51 1.97121 -0.00001 0.00000 0.00036 0.00035 1.97157 A52 1.92540 -0.00017 0.00000 0.00143 0.00143 1.92682 A53 1.91840 0.00007 0.00000 -0.00465 -0.00465 1.91375 A54 1.88088 0.00010 0.00000 0.00147 0.00147 1.88235 A55 1.88665 -0.00004 0.00000 0.00249 0.00249 1.88914 A56 1.87842 0.00004 0.00000 -0.00103 -0.00103 1.87738 A57 1.91645 0.00006 0.00000 0.00127 0.00127 1.91772 A58 1.97196 -0.00000 0.00000 -0.00163 -0.00163 1.97032 A59 1.91453 -0.00002 0.00000 0.00131 0.00131 1.91584 A60 1.88922 -0.00002 0.00000 0.00021 0.00021 1.88943 A61 1.87898 0.00002 0.00000 0.00135 0.00135 1.88033 A62 1.89019 -0.00004 0.00000 -0.00243 -0.00243 1.88775 A63 1.91179 -0.00006 0.00000 0.00536 0.00536 1.91716 A64 1.92781 -0.00003 0.00000 -0.00442 -0.00441 1.92340 A65 1.97320 0.00001 0.00000 0.00020 0.00020 1.97339 A66 1.87879 0.00003 0.00000 -0.00186 -0.00186 1.87693 A67 1.88970 0.00001 0.00000 -0.00375 -0.00375 1.88596 A68 1.87972 0.00005 0.00000 0.00431 0.00431 1.88404 A69 0.73864 -0.00020 0.00000 0.01743 0.01719 0.75583 A70 2.86075 0.00097 0.00000 0.05505 0.05513 2.91588 A71 2.95484 0.00099 0.00000 -0.02830 -0.02847 2.92637 D1 3.08930 0.00015 0.00000 0.04287 0.04287 3.13217 D2 -1.06631 0.00018 0.00000 0.04866 0.04866 -1.01766 D3 0.95093 0.00016 0.00000 0.04793 0.04793 0.99886 D4 -1.07158 0.00006 0.00000 0.03881 0.03881 -1.03277 D5 1.05599 0.00009 0.00000 0.04460 0.04460 1.10059 D6 3.07323 0.00008 0.00000 0.04386 0.04387 3.11710 D7 0.96275 0.00013 0.00000 0.03828 0.03828 1.00102 D8 3.09031 0.00016 0.00000 0.04407 0.04407 3.13438 D9 -1.17563 0.00014 0.00000 0.04334 0.04334 -1.13229 D10 -1.04217 -0.00005 0.00000 -0.04779 -0.04779 -1.08995 D11 0.98291 -0.00000 0.00000 -0.04618 -0.04619 0.93672 D12 3.11444 -0.00018 0.00000 -0.05785 -0.05783 3.05661 D13 3.09271 -0.00006 0.00000 -0.04175 -0.04176 3.05095 D14 -1.16540 -0.00001 0.00000 -0.04015 -0.04016 -1.20556 D15 0.96613 -0.00019 0.00000 -0.05181 -0.05180 0.91433 D16 1.08354 -0.00006 0.00000 -0.04374 -0.04373 1.03981 D17 3.10862 -0.00001 0.00000 -0.04213 -0.04214 3.06648 D18 -1.04303 -0.00019 0.00000 -0.05379 -0.05378 -1.09681 D19 -3.03315 -0.00027 0.00000 -0.17147 -0.17147 3.07857 D20 -0.93587 -0.00028 0.00000 -0.17076 -0.17076 -1.10663 D21 1.15042 -0.00027 0.00000 -0.17004 -0.17004 0.98037 D22 1.12293 -0.00030 0.00000 -0.17640 -0.17640 0.94653 D23 -3.06298 -0.00031 0.00000 -0.17568 -0.17569 3.04452 D24 -0.97669 -0.00030 0.00000 -0.17497 -0.17497 -1.15166 D25 -0.89433 -0.00029 0.00000 -0.17660 -0.17660 -1.07093 D26 1.20295 -0.00030 0.00000 -0.17589 -0.17589 1.02706 D27 -2.99395 -0.00029 0.00000 -0.17518 -0.17518 3.11406 D28 -3.13607 0.00035 0.00000 -0.02108 -0.02113 3.12599 D29 0.89548 -0.00007 0.00000 -0.05539 -0.05536 0.84012 D30 -1.01614 -0.00026 0.00000 -0.04960 -0.04961 -1.06575 D31 1.01308 0.00019 0.00000 -0.03044 -0.03048 0.98260 D32 -1.23855 -0.00023 0.00000 -0.06475 -0.06471 -1.30326 D33 3.13301 -0.00042 0.00000 -0.05896 -0.05895 3.07406 D34 -1.01764 0.00019 0.00000 -0.03377 -0.03380 -1.05145 D35 3.01391 -0.00023 0.00000 -0.06808 -0.06803 2.94587 D36 1.10229 -0.00042 0.00000 -0.06229 -0.06228 1.04001 D37 -2.95491 -0.00017 0.00000 -0.02217 -0.02217 -2.97708 D38 0.84894 0.00007 0.00000 -0.02351 -0.02368 0.82525 D39 -1.17920 -0.00020 0.00000 -0.02155 -0.02146 -1.20066 D40 -0.70022 0.00007 0.00000 0.00840 0.00860 -0.69162 D41 3.10363 0.00031 0.00000 0.00706 0.00709 3.11071 D42 1.07549 0.00004 0.00000 0.00903 0.00931 1.08480 D43 1.22318 -0.00001 0.00000 -0.00546 -0.00557 1.21761 D44 -1.25616 0.00024 0.00000 -0.00680 -0.00709 -1.26325 D45 2.99889 -0.00004 0.00000 -0.00483 -0.00486 2.99403 D46 -1.77362 0.00017 0.00000 0.18067 0.18075 -1.59288 D47 0.51521 -0.00006 0.00000 0.18406 0.18340 0.69861 D48 2.54771 0.00013 0.00000 0.17205 0.17263 2.72034 D49 1.18541 -0.00031 0.00000 -0.09276 -0.09266 1.09275 D50 -3.02241 -0.00034 0.00000 -0.09046 -0.09033 -3.11274 D51 -0.89084 -0.00027 0.00000 -0.08743 -0.08734 -0.97818 D52 -1.30012 -0.00011 0.00000 -0.09281 -0.09273 -1.39286 D53 0.77524 -0.00014 0.00000 -0.09051 -0.09040 0.68484 D54 2.90681 -0.00007 0.00000 -0.08748 -0.08741 2.81940 D55 -2.99065 0.00002 0.00000 -0.08434 -0.08404 -3.07469 D56 -0.91529 -0.00001 0.00000 -0.08204 -0.08170 -0.99699 D57 1.21629 0.00006 0.00000 -0.07901 -0.07872 1.13757 D58 1.79394 -0.00020 0.00000 0.00855 0.00911 1.80305 D59 -2.44806 -0.00006 0.00000 0.01024 0.01076 -2.43730 D60 -0.45260 -0.00005 0.00000 0.01325 0.01414 -0.43846 D61 -0.80628 -0.00003 0.00000 0.02573 0.02680 -0.77948 D62 -2.88790 0.00008 0.00000 0.03156 0.03222 -2.85568 D63 1.35183 0.00014 0.00000 0.03284 0.03347 1.38531 D64 0.68137 -0.00020 0.00000 -0.03615 -0.03581 0.64556 D65 1.09711 -0.00046 0.00000 -0.13192 -0.13192 0.96520 D66 -3.10835 -0.00029 0.00000 -0.12880 -0.12880 3.04603 D67 -1.03129 -0.00033 0.00000 -0.12750 -0.12750 -1.15879 D68 3.12642 0.00004 0.00000 -0.06516 -0.06516 3.06126 D69 -1.05072 0.00004 0.00000 -0.06201 -0.06202 -1.11273 D70 1.01796 0.00004 0.00000 -0.06529 -0.06529 0.95267 D71 1.04664 -0.00014 0.00000 -0.06901 -0.06901 0.97762 D72 -3.13050 -0.00014 0.00000 -0.06586 -0.06586 3.08682 D73 -1.06183 -0.00014 0.00000 -0.06914 -0.06914 -1.13096 D74 -1.00166 -0.00008 0.00000 -0.06851 -0.06851 -1.07017 D75 1.10438 -0.00008 0.00000 -0.06537 -0.06537 1.03902 D76 -3.11012 -0.00008 0.00000 -0.06864 -0.06864 3.10443 D77 1.03467 0.00008 0.00000 -0.01537 -0.01537 1.01931 D78 -3.13766 0.00009 0.00000 -0.01529 -0.01529 3.13024 D79 -1.02692 0.00003 0.00000 -0.01857 -0.01857 -1.04549 D80 -3.12731 -0.00004 0.00000 -0.01364 -0.01363 -3.14094 D81 -1.01646 -0.00002 0.00000 -0.01356 -0.01356 -1.03001 D82 1.09428 -0.00009 0.00000 -0.01683 -0.01683 1.07744 D83 -1.07541 0.00001 0.00000 -0.01591 -0.01591 -1.09131 D84 1.03545 0.00002 0.00000 -0.01583 -0.01583 1.01962 D85 -3.13700 -0.00004 0.00000 -0.01911 -0.01911 3.12708 D86 -0.92822 -0.00025 0.00000 -0.08830 -0.08830 -1.01652 D87 1.13832 -0.00028 0.00000 -0.08996 -0.08997 1.04835 D88 -3.03722 -0.00024 0.00000 -0.08745 -0.08745 -3.12467 D89 -3.09033 0.00005 0.00000 -0.08521 -0.08521 3.10765 D90 -1.02380 0.00002 0.00000 -0.08687 -0.08687 -1.11067 D91 1.08384 0.00006 0.00000 -0.08435 -0.08435 0.99949 D92 1.14786 -0.00008 0.00000 -0.08551 -0.08551 1.06235 D93 -3.06879 -0.00011 0.00000 -0.08717 -0.08717 3.12722 D94 -0.96115 -0.00007 0.00000 -0.08465 -0.08465 -1.04581 Item Value Threshold Converged? Maximum Force 0.001235 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.657887 0.001800 NO RMS Displacement 0.115973 0.001200 NO Predicted change in Energy=-9.442580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229973 -0.114592 -0.232503 2 6 0 0.635533 -0.119673 1.245884 3 6 0 2.150575 -0.189750 1.459071 4 1 0 2.411374 -0.127618 2.522501 5 1 0 2.561495 -1.129602 1.069037 6 1 0 2.659572 0.632813 0.941117 7 1 0 0.239725 0.783319 1.733481 8 1 0 0.157019 -0.971121 1.752297 9 6 0 -1.287378 -0.057728 -0.451381 10 1 0 -1.768696 -0.953331 -0.026186 11 1 0 -1.687247 0.802418 0.104468 12 6 0 -1.650448 0.066097 -1.932012 13 6 0 -3.040399 0.111671 -2.304038 14 1 0 -3.225072 0.037707 -3.373197 15 6 0 -4.004539 1.018434 -1.581510 16 1 0 -3.683736 2.059011 -1.739518 17 1 0 -5.022617 0.914445 -1.963092 18 1 0 -4.012551 0.831958 -0.504640 19 1 0 -1.101112 -0.666553 -2.537298 20 1 0 0.678785 0.744143 -0.749974 21 1 0 0.633680 -1.015862 -0.720197 22 1 0 -1.138673 1.143286 -2.329389 23 8 0 -0.170055 2.143880 -2.755025 24 6 0 -0.539410 3.479542 -2.775271 25 6 0 -1.072901 3.956172 -1.398522 26 1 0 -1.294884 5.032734 -1.373851 27 1 0 -1.992834 3.416724 -1.136926 28 1 0 -0.330576 3.740935 -0.620864 29 6 0 0.709993 4.327746 -3.128664 30 1 0 1.111274 4.013911 -4.100395 31 1 0 0.496013 5.405198 -3.176099 32 1 0 1.492650 4.167225 -2.376129 33 6 0 -1.630989 3.747055 -3.846612 34 1 0 -1.262190 3.449131 -4.836994 35 1 0 -2.526054 3.148903 -3.633286 36 1 0 -1.933623 4.802911 -3.899038 37 35 0 -4.074877 -1.997134 -1.908853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533015 0.000000 3 C 2.560426 1.531572 0.000000 4 H 3.514076 2.187104 1.096704 0.000000 5 H 2.856615 2.181871 1.097407 1.771741 0.000000 6 H 2.799812 2.180791 1.097253 1.772183 1.769772 7 H 2.161350 1.099913 2.161831 2.483630 3.080806 8 H 2.162960 1.100179 2.161201 2.527218 2.504689 9 C 1.534110 2.565567 3.935324 4.746538 4.274857 10 H 2.177322 2.844902 4.260250 4.964937 4.470027 11 H 2.151787 2.747433 4.189060 4.848767 4.766015 12 C 2.541055 3.919087 5.100262 6.031468 5.308150 13 C 3.877858 5.115461 6.418571 7.285229 6.655795 14 H 4.671669 6.022039 7.231883 8.158193 7.387856 15 C 4.586356 5.551550 6.970672 7.701966 7.399477 16 H 4.723639 5.684662 7.023325 7.752195 7.553684 17 H 5.625261 6.586470 8.024035 8.744751 8.419661 18 H 4.355345 5.057136 6.548601 7.165974 7.038626 19 H 2.718185 4.198509 5.174145 6.183007 5.160887 20 H 1.098469 2.175201 2.813930 3.804067 3.219366 21 H 1.101414 2.160702 2.780763 3.803191 2.632635 22 H 2.802210 4.186341 5.191201 6.144825 5.514215 23 O 3.409374 4.666896 5.346939 6.298870 5.727172 24 C 4.469386 5.523090 6.215253 7.055857 6.755629 25 C 4.430372 5.150159 5.978737 6.647701 6.720325 26 H 5.488427 6.093998 6.868113 7.452995 7.669012 27 H 4.269549 5.009212 6.075665 6.734302 6.802740 28 H 3.915370 4.395726 5.092399 5.689001 5.911174 29 C 5.324709 6.238730 6.597754 7.394635 7.129614 30 H 5.725540 6.774625 7.046884 7.918666 7.435180 31 H 6.261279 7.077966 7.451565 8.170355 8.061700 32 H 4.952114 5.677246 5.841649 6.579233 6.408430 33 C 5.606895 6.783968 7.612420 8.480530 8.094585 34 H 6.010658 7.303363 8.032986 8.969413 8.394437 35 H 5.459982 6.669746 7.677861 8.544442 8.142518 36 H 6.504342 7.569849 8.385504 9.188323 8.948887 37 Br 4.988572 5.972034 7.305190 8.074865 7.325426 6 7 8 9 10 6 H 0.000000 7 H 2.550715 0.000000 8 H 3.081134 1.756489 0.000000 9 C 4.241970 2.795179 2.788685 0.000000 10 H 4.802196 3.185301 2.621392 1.102072 0.000000 11 H 4.429851 2.523345 3.043369 1.099416 1.762487 12 C 5.210788 4.186048 4.232834 1.529516 2.164575 13 C 6.579687 5.245177 5.277288 2.556192 2.817812 14 H 7.320963 6.216021 6.223099 3.507246 3.782284 15 C 7.136016 5.390568 5.691323 3.133414 3.362422 16 H 7.032596 5.392835 6.010480 3.447088 3.959431 17 H 8.217650 6.432270 6.647413 4.145167 4.222345 18 H 6.829868 4.805560 5.072492 2.867220 2.907071 19 H 5.284928 4.705266 4.480656 2.180920 2.614114 20 H 2.606856 2.522272 3.078267 2.144283 3.065200 21 H 3.095535 3.068027 2.518419 2.163503 2.501394 22 H 5.038200 4.305400 4.775950 2.234158 3.177653 23 O 4.894035 4.708050 5.488730 3.376724 4.426616 24 C 5.669999 5.310886 6.386884 4.297930 5.359009 25 C 5.518149 4.647518 5.976501 4.129706 5.144964 26 H 6.352645 5.483435 6.922940 5.173375 6.154159 27 H 5.806316 4.489809 5.676501 3.611019 4.514573 28 H 4.587068 3.823045 5.298406 3.920974 4.945499 29 C 5.832367 6.035277 7.225479 5.512687 6.607499 30 H 6.264654 6.725357 7.746944 5.970517 7.040376 31 H 6.663941 6.747698 8.066068 6.359885 7.448608 32 H 4.985769 5.468961 6.725356 5.411417 6.509893 33 C 7.143512 6.589441 7.536971 5.110972 6.058733 34 H 7.529836 7.247996 8.060492 5.615363 6.540802 35 H 7.358436 6.484420 7.292323 4.684156 5.514805 36 H 7.868561 7.252988 8.345527 5.994146 6.939777 37 Br 7.771213 6.293910 5.689083 3.695358 3.154747 11 12 13 14 15 11 H 0.000000 12 C 2.165819 0.000000 13 C 2.847641 1.439598 0.000000 14 H 3.878640 2.134774 1.087509 0.000000 15 C 2.873853 2.563501 1.507923 2.186215 0.000000 16 H 2.994208 2.853598 2.127134 2.639119 1.100309 17 H 3.925819 3.477382 2.165613 2.447087 1.092201 18 H 2.403940 2.864169 2.168348 3.078893 1.092926 19 H 3.079019 1.097687 2.102588 2.388706 3.490358 20 H 2.516262 2.698571 4.080130 4.756096 4.764474 21 H 3.061521 2.802921 4.156770 4.799831 5.137440 22 H 2.518092 1.257044 2.163662 2.581647 2.964473 23 O 3.504011 2.680690 3.545720 3.761811 4.164976 24 C 4.096025 3.687424 4.221322 4.406418 4.414661 25 C 3.547191 3.968735 4.412618 4.887284 4.154310 26 H 4.498327 5.010535 5.303672 5.716057 4.847675 27 H 2.910162 3.460649 3.658267 4.235218 3.161709 28 H 3.316857 4.118933 4.831953 5.446773 4.672564 29 C 5.350499 5.016504 5.702696 5.826574 5.964230 30 H 5.985506 5.283392 5.974174 5.928145 6.441211 31 H 6.059235 5.887364 6.425584 6.534163 6.483933 32 H 5.252336 5.186093 6.082865 6.348540 6.384778 33 C 4.927990 4.149160 4.193088 4.065031 4.267294 34 H 5.621727 4.476001 4.551542 4.199216 4.901728 35 H 4.492259 3.628321 3.355030 3.199345 3.306750 36 H 5.665043 5.136808 5.077077 4.965029 4.897131 37 Br 4.194250 3.183600 2.381884 2.647083 3.034098 16 17 18 19 20 16 H 0.000000 17 H 1.775561 0.000000 18 H 1.771639 1.775985 0.000000 19 H 3.838633 4.267021 3.854052 0.000000 20 H 4.662582 5.831522 4.698568 2.890090 0.000000 21 H 5.397586 6.104471 5.004834 2.536410 1.760834 22 H 2.768365 3.907885 3.418452 1.822129 2.440701 23 O 3.658471 5.068138 4.642214 2.968637 2.588441 24 C 3.602427 5.228623 4.922213 4.190733 3.615001 25 C 3.245298 5.017081 4.381927 4.761007 3.715662 26 H 3.831887 5.586010 5.078165 5.820054 4.761996 27 H 2.250701 4.015412 3.340668 4.407875 3.798681 28 H 3.914580 5.639669 4.693889 4.867484 3.164845 29 C 5.136316 6.772888 6.434941 5.345357 4.301320 30 H 5.691001 7.197178 7.021956 5.407834 4.701462 31 H 5.543558 7.217585 6.955457 6.310708 5.257844 32 H 5.625372 7.293825 6.703262 5.488077 3.876112 33 C 3.391623 4.803589 5.033727 4.634113 4.893026 34 H 4.170213 5.368869 5.760501 4.717352 5.271440 35 H 2.472741 3.743685 4.167293 4.217742 4.936329 36 H 3.905818 5.330098 5.622487 5.697583 5.763235 37 Br 4.078477 3.062424 3.159028 3.317931 5.608467 21 22 23 24 25 21 H 0.000000 22 H 3.223764 0.000000 23 O 3.843238 1.456218 0.000000 24 C 5.080169 2.452757 1.385938 0.000000 25 C 5.300345 2.963640 2.437137 1.551524 0.000000 26 H 6.382173 4.008149 3.393872 2.224214 1.099487 27 H 5.169145 2.705565 2.749709 2.191018 1.098050 28 H 4.854562 3.212454 2.670393 2.180232 1.096414 29 C 5.861798 3.767916 2.383981 1.550918 2.512005 30 H 6.078852 4.054529 2.636065 2.183177 3.474777 31 H 6.876076 4.642522 3.355168 2.222818 2.778660 32 H 5.508569 4.008771 2.646144 2.182084 2.753600 33 C 6.130952 3.053514 2.428180 1.552701 2.519591 34 H 6.362272 3.408850 2.689058 2.184957 3.480806 35 H 5.984585 2.765406 2.707793 2.189124 2.785230 36 H 7.110147 4.060615 3.389600 2.226655 2.776760 37 Br 4.954422 4.319767 5.754271 6.576031 6.686864 26 27 28 29 30 26 H 0.000000 27 H 1.776163 0.000000 28 H 1.779220 1.770462 0.000000 29 C 2.756068 3.478830 2.777804 0.000000 30 H 3.776459 4.332928 3.776319 1.097169 0.000000 31 H 2.567906 3.782409 3.159470 1.099518 1.780042 32 H 3.086101 3.774583 2.566483 1.097555 1.772582 33 C 2.807221 2.753625 3.478012 2.516515 2.766879 34 H 3.808179 3.771656 4.327679 2.753155 2.548506 35 H 3.188988 2.566683 3.774296 3.480850 3.767835 36 H 2.614838 3.091000 3.800524 2.794274 3.151898 37 Br 7.578498 5.851549 6.971666 8.024153 8.235998 31 32 33 34 35 31 H 0.000000 32 H 1.779274 0.000000 33 C 2.779058 3.477928 0.000000 34 H 3.110635 3.763065 1.098010 0.000000 35 H 3.799050 4.332136 1.097468 1.770989 0.000000 36 H 2.605479 3.802985 1.099622 1.778568 1.776892 37 Br 8.791670 8.319556 6.536299 6.793160 5.643953 36 37 36 H 0.000000 37 Br 7.401785 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570318 2.339351 -0.328170 2 6 0 -0.769493 3.588460 0.537964 3 6 0 -1.674168 4.639486 -0.112128 4 1 0 -1.848304 5.490889 0.556865 5 1 0 -1.228167 5.027358 -1.036759 6 1 0 -2.651056 4.212218 -0.371156 7 1 0 -1.193112 3.292550 1.508939 8 1 0 0.209728 4.038252 0.759791 9 6 0 0.345779 1.288972 0.312896 10 1 0 1.357691 1.701142 0.456815 11 1 0 -0.039726 1.056545 1.315932 12 6 0 0.426433 0.010004 -0.522062 13 6 0 1.264165 -1.066809 -0.062581 14 1 0 1.398616 -1.872968 -0.780010 15 6 0 1.209088 -1.531207 1.370993 16 1 0 0.198144 -1.917379 1.569850 17 1 0 1.924236 -2.333557 1.565159 18 1 0 1.398168 -0.715029 2.072841 19 1 0 0.616657 0.238041 -1.578818 20 1 0 -1.536609 1.861610 -0.539542 21 1 0 -0.153067 2.638984 -1.302456 22 1 0 -0.743524 -0.446324 -0.577964 23 8 0 -2.147100 -0.624460 -0.922659 24 6 0 -2.939490 -1.445558 -0.136057 25 6 0 -2.913867 -1.021975 1.356307 26 1 0 -3.599311 -1.612035 1.981501 27 1 0 -1.902201 -1.133310 1.768437 28 1 0 -3.192648 0.034733 1.444468 29 6 0 -4.402283 -1.344461 -0.641389 30 1 0 -4.453513 -1.639211 -1.696983 31 1 0 -5.096233 -1.979706 -0.072321 32 1 0 -4.749825 -0.306047 -0.566975 33 6 0 -2.489147 -2.928174 -0.235661 34 1 0 -2.532595 -3.261515 -1.280946 35 1 0 -1.450015 -3.032122 0.101733 36 1 0 -3.110114 -3.608361 0.365101 37 35 0 3.560954 -0.454503 -0.214940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5008009 0.2647180 0.1876023 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.6135607076 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999874 0.004563 0.000483 -0.015168 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= 20813868. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2617. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1396 871. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2618. Iteration 1 A^-1*A deviation from orthogonality is 4.58D-12 for 2035 1986. Error on total polarization charges = 0.01023 SCF Done: E(RB3LYP) = -3080.64332313 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0068 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 0.000183360 0.000014948 0.000013446 2 6 -0.000420662 -0.000248599 0.000076027 3 6 0.000379160 -0.000113193 0.000054252 4 1 0.000096196 -0.000232511 -0.000051024 5 1 0.000132991 0.000184471 -0.000158929 6 1 0.000073696 0.000088604 0.000198583 7 1 0.000066748 0.000117272 -0.000248003 8 1 -0.000073008 0.000210340 0.000186879 9 6 -0.000053597 0.000289481 -0.000231876 10 1 0.000314681 -0.000137107 -0.000081390 11 1 -0.000300927 -0.000052967 0.000119302 12 6 -0.000637226 0.000264759 0.000374686 13 6 -0.000033194 0.000263191 0.000136680 14 1 0.000023658 0.000045542 -0.000023787 15 6 0.000447319 0.000309658 -0.000037591 16 1 -0.000247208 -0.000038372 0.000020057 17 1 0.000083799 -0.000458459 0.000071295 18 1 -0.000085522 0.000142566 0.000015628 19 1 -0.000403116 -0.000258618 0.000009043 20 1 -0.000203900 -0.000570570 0.000163852 21 1 -0.000041423 0.000035949 -0.000041656 22 1 0.000598157 0.000757921 -0.001161941 23 8 0.000171995 -0.000161203 -0.000188022 24 6 -0.000404884 -0.000137752 0.000535608 25 6 -0.000592991 -0.000028848 -0.000041508 26 1 -0.000144558 -0.000057335 -0.000021393 27 1 0.000508258 0.000341882 0.000024230 28 1 0.000332755 0.000244066 0.000333572 29 6 0.000050039 0.000061763 0.000447885 30 1 0.000030302 -0.000044904 0.000029914 31 1 -0.000061780 0.000001343 -0.000116208 32 1 0.000012720 -0.000020337 -0.000067143 33 6 0.000421818 -0.000224837 -0.000625672 34 1 -0.000107625 -0.000094882 0.000226784 35 1 -0.000074163 0.000295968 0.000139359 36 1 0.000013747 -0.000038811 0.000009136 37 35 -0.000055613 -0.000750416 -0.000090076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161941 RMS 0.000278524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001550653 RMS 0.000275947 Search for a saddle point. Step number 85 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 57 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 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 --- -0.02918 0.00120 0.00195 0.00211 0.00250 Eigenvalues --- 0.00334 0.00399 0.00477 0.00652 0.00835 Eigenvalues --- 0.01115 0.01390 0.01998 0.02712 0.02878 Eigenvalues --- 0.03375 0.03477 0.03686 0.03892 0.04001 Eigenvalues --- 0.04031 0.04162 0.04215 0.04475 0.04568 Eigenvalues --- 0.04590 0.04611 0.04716 0.04725 0.04780 Eigenvalues --- 0.04867 0.04883 0.04921 0.05403 0.05998 Eigenvalues --- 0.06387 0.06703 0.06964 0.07061 0.07285 Eigenvalues --- 0.07527 0.07613 0.07779 0.08859 0.09836 Eigenvalues --- 0.10165 0.11517 0.11560 0.11785 0.11990 Eigenvalues --- 0.12181 0.12331 0.12494 0.12603 0.12951 Eigenvalues --- 0.13357 0.13616 0.13657 0.14323 0.14482 Eigenvalues --- 0.14600 0.15139 0.16131 0.16403 0.17508 Eigenvalues --- 0.17710 0.18208 0.19015 0.20290 0.22116 Eigenvalues --- 0.22925 0.24343 0.24603 0.25776 0.27906 Eigenvalues --- 0.28466 0.29577 0.31414 0.31951 0.32307 Eigenvalues --- 0.32473 0.32529 0.32697 0.32757 0.32914 Eigenvalues --- 0.33040 0.33087 0.33220 0.33283 0.33333 Eigenvalues --- 0.33453 0.33530 0.33614 0.33662 0.33888 Eigenvalues --- 0.33927 0.34012 0.34077 0.34257 0.34334 Eigenvalues --- 0.34482 0.38310 0.44107 0.61756 1.44500 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 A71 1 0.70161 -0.39915 -0.39575 0.11490 0.10712 R14 D40 D38 D42 D53 1 0.10448 -0.09990 0.09479 -0.09298 0.08933 RFO step: Lambda0=1.162150868D-05 Lambda=-3.20159572D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03374408 RMS(Int)= 0.00064355 Iteration 2 RMS(Cart)= 0.00091329 RMS(Int)= 0.00003366 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00003366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89698 0.00019 0.00000 0.00044 0.00044 2.89742 R2 2.89905 0.00022 0.00000 0.00072 0.00073 2.89977 R3 2.07580 -0.00061 0.00000 -0.00154 -0.00154 2.07427 R4 2.08137 -0.00003 0.00000 0.00001 0.00001 2.08138 R5 2.89425 0.00067 0.00000 0.00237 0.00237 2.89662 R6 2.07853 -0.00002 0.00000 -0.00003 -0.00003 2.07851 R7 2.07904 -0.00005 0.00000 -0.00022 -0.00022 2.07882 R8 2.07247 -0.00003 0.00000 -0.00007 -0.00007 2.07240 R9 2.07380 -0.00006 0.00000 -0.00012 -0.00012 2.07367 R10 2.07351 0.00001 0.00000 -0.00007 -0.00007 2.07344 R11 2.08261 -0.00006 0.00000 -0.00032 -0.00032 2.08229 R12 2.07759 0.00014 0.00000 0.00029 0.00029 2.07789 R13 2.89037 0.00017 0.00000 0.00120 0.00120 2.89156 R14 2.72045 -0.00017 0.00000 0.00295 0.00295 2.72340 R15 2.07433 -0.00004 0.00000 0.00034 0.00034 2.07467 R16 2.37547 0.00120 0.00000 -0.00627 -0.00627 2.36920 R17 2.05509 0.00001 0.00000 0.00017 0.00017 2.05527 R18 2.84956 -0.00025 0.00000 0.00213 0.00208 2.85165 R19 4.50111 0.00045 0.00000 -0.00323 -0.00315 4.49795 R20 2.07928 -0.00011 0.00000 0.00011 0.00011 2.07939 R21 2.06396 -0.00006 0.00000 -0.00031 -0.00031 2.06365 R22 2.06533 0.00000 0.00000 -0.00033 -0.00026 2.06507 R23 5.96970 0.00024 0.00000 0.05381 0.05375 6.02345 R24 2.75185 -0.00001 0.00000 0.01897 0.01897 2.77082 R25 2.61904 0.00017 0.00000 -0.00163 -0.00163 2.61741 R26 2.93196 0.00033 0.00000 0.00100 0.00100 2.93296 R27 2.93081 -0.00004 0.00000 0.00099 0.00099 2.93180 R28 2.93418 0.00000 0.00000 0.00042 0.00042 2.93460 R29 2.07773 -0.00003 0.00000 0.00010 0.00010 2.07783 R30 2.07501 -0.00059 0.00000 -0.00145 -0.00145 2.07357 R31 2.07192 0.00041 0.00000 0.00144 0.00144 2.07336 R32 2.07335 0.00002 0.00000 0.00017 0.00017 2.07352 R33 2.07779 0.00001 0.00000 0.00011 0.00011 2.07790 R34 2.07408 -0.00004 0.00000 -0.00001 -0.00001 2.07406 R35 2.07494 -0.00020 0.00000 -0.00097 -0.00097 2.07397 R36 2.07391 -0.00007 0.00000 0.00039 0.00039 2.07431 R37 2.07799 -0.00005 0.00000 -0.00002 -0.00002 2.07797 A1 1.98163 0.00038 0.00000 0.00151 0.00151 1.98314 A2 1.92709 -0.00010 0.00000 0.00135 0.00135 1.92843 A3 1.90427 -0.00004 0.00000 -0.00054 -0.00054 1.90373 A4 1.88381 -0.00007 0.00000 -0.00003 -0.00004 1.88377 A5 1.90677 -0.00020 0.00000 -0.00226 -0.00226 1.90451 A6 1.85600 0.00001 0.00000 -0.00016 -0.00016 1.85584 A7 1.97804 -0.00001 0.00000 -0.00035 -0.00036 1.97769 A8 1.90666 -0.00004 0.00000 -0.00096 -0.00096 1.90571 A9 1.90858 0.00002 0.00000 0.00149 0.00149 1.91008 A10 1.90904 0.00000 0.00000 -0.00134 -0.00134 1.90770 A11 1.90791 0.00004 0.00000 0.00119 0.00119 1.90910 A12 1.84917 -0.00001 0.00000 -0.00002 -0.00002 1.84915 A13 1.94724 0.00012 0.00000 0.00072 0.00072 1.94796 A14 1.93919 0.00014 0.00000 0.00036 0.00036 1.93956 A15 1.93785 0.00008 0.00000 0.00086 0.00086 1.93872 A16 1.87980 -0.00012 0.00000 -0.00060 -0.00060 1.87920 A17 1.88067 -0.00011 0.00000 -0.00067 -0.00067 1.88000 A18 1.87607 -0.00012 0.00000 -0.00081 -0.00081 1.87527 A19 1.92495 -0.00037 0.00000 -0.00416 -0.00416 1.92079 A20 1.89294 0.00025 0.00000 0.00356 0.00356 1.89650 A21 1.95616 0.00014 0.00000 0.00110 0.00109 1.95725 A22 1.85655 0.00002 0.00000 0.00034 0.00035 1.85690 A23 1.91304 0.00006 0.00000 -0.00230 -0.00230 1.91074 A24 1.91745 -0.00011 0.00000 0.00150 0.00150 1.91895 A25 2.07364 -0.00031 0.00000 -0.00254 -0.00255 2.07109 A26 1.94010 0.00023 0.00000 -0.00376 -0.00380 1.93630 A27 1.85329 -0.00027 0.00000 0.00141 0.00140 1.85469 A28 1.94102 -0.00036 0.00000 -0.00755 -0.00765 1.93336 A29 1.85904 0.00099 0.00000 0.01135 0.01135 1.87038 A30 1.76592 -0.00020 0.00000 0.00388 0.00390 1.76983 A31 1.99969 -0.00010 0.00000 -0.00031 -0.00032 1.99937 A32 2.10894 0.00041 0.00000 0.00238 0.00234 2.11128 A33 1.92669 -0.00055 0.00000 -0.00636 -0.00628 1.92041 A34 1.98602 -0.00011 0.00000 -0.00166 -0.00160 1.98442 A35 1.59995 0.00008 0.00000 0.00087 0.00085 1.60079 A36 1.74691 0.00012 0.00000 0.00462 0.00457 1.75148 A37 1.88963 0.00025 0.00000 0.00143 0.00152 1.89115 A38 1.95124 -0.00029 0.00000 -0.00316 -0.00324 1.94800 A39 1.95433 -0.00002 0.00000 -0.00008 -0.00010 1.95424 A40 1.88772 0.00008 0.00000 0.00133 0.00133 1.88905 A41 1.88072 -0.00005 0.00000 0.00076 0.00072 1.88144 A42 1.89775 0.00004 0.00000 -0.00007 -0.00003 1.89772 A43 1.28176 0.00014 0.00000 -0.02026 -0.02028 1.26148 A44 2.08196 0.00120 0.00000 0.00178 0.00178 2.08374 A45 1.95490 0.00062 0.00000 0.00411 0.00411 1.95902 A46 1.89199 -0.00014 0.00000 -0.00001 -0.00001 1.89198 A47 1.94279 -0.00041 0.00000 -0.00255 -0.00256 1.94023 A48 1.88724 -0.00042 0.00000 -0.00202 -0.00201 1.88522 A49 1.89399 0.00016 0.00000 0.00087 0.00087 1.89486 A50 1.89115 0.00017 0.00000 -0.00054 -0.00055 1.89060 A51 1.97157 -0.00011 0.00000 -0.00161 -0.00161 1.96996 A52 1.92682 0.00023 0.00000 -0.00016 -0.00016 1.92666 A53 1.91375 0.00015 0.00000 0.00372 0.00372 1.91746 A54 1.88235 -0.00012 0.00000 -0.00051 -0.00051 1.88184 A55 1.88914 -0.00011 0.00000 -0.00201 -0.00201 1.88713 A56 1.87738 -0.00006 0.00000 0.00057 0.00057 1.87795 A57 1.91772 -0.00006 0.00000 -0.00092 -0.00092 1.91680 A58 1.97032 -0.00002 0.00000 0.00060 0.00060 1.97092 A59 1.91584 0.00007 0.00000 0.00060 0.00060 1.91644 A60 1.88943 0.00000 0.00000 -0.00057 -0.00057 1.88886 A61 1.88033 -0.00005 0.00000 -0.00085 -0.00085 1.87948 A62 1.88775 0.00005 0.00000 0.00108 0.00108 1.88883 A63 1.91716 -0.00001 0.00000 -0.00298 -0.00298 1.91417 A64 1.92340 0.00003 0.00000 0.00105 0.00105 1.92444 A65 1.97339 -0.00001 0.00000 0.00106 0.00106 1.97446 A66 1.87693 0.00003 0.00000 0.00121 0.00121 1.87815 A67 1.88596 0.00006 0.00000 0.00183 0.00184 1.88779 A68 1.88404 -0.00010 0.00000 -0.00211 -0.00211 1.88193 A69 0.75583 -0.00009 0.00000 -0.00750 -0.00755 0.74828 A70 2.91588 -0.00155 0.00000 -0.02308 -0.02306 2.89282 A71 2.92637 -0.00058 0.00000 0.01211 0.01208 2.93845 D1 3.13217 -0.00003 0.00000 -0.01520 -0.01521 3.11696 D2 -1.01766 -0.00007 0.00000 -0.01786 -0.01787 -1.03552 D3 0.99886 -0.00009 0.00000 -0.01759 -0.01759 0.98126 D4 -1.03277 0.00007 0.00000 -0.01319 -0.01319 -1.04596 D5 1.10059 0.00003 0.00000 -0.01585 -0.01585 1.08473 D6 3.11710 0.00000 0.00000 -0.01558 -0.01558 3.10152 D7 1.00102 -0.00000 0.00000 -0.01293 -0.01293 0.98809 D8 3.13438 -0.00004 0.00000 -0.01559 -0.01559 3.11879 D9 -1.13229 -0.00007 0.00000 -0.01532 -0.01532 -1.14761 D10 -1.08995 -0.00006 0.00000 0.00043 0.00043 -1.08953 D11 0.93672 -0.00010 0.00000 0.00058 0.00058 0.93729 D12 3.05661 0.00003 0.00000 0.00559 0.00559 3.06220 D13 3.05095 -0.00013 0.00000 -0.00228 -0.00228 3.04868 D14 -1.20556 -0.00017 0.00000 -0.00212 -0.00213 -1.20769 D15 0.91433 -0.00004 0.00000 0.00288 0.00289 0.91722 D16 1.03981 -0.00000 0.00000 -0.00089 -0.00089 1.03892 D17 3.06648 -0.00004 0.00000 -0.00074 -0.00074 3.06573 D18 -1.09681 0.00009 0.00000 0.00427 0.00427 -1.09254 D19 3.07857 0.00009 0.00000 0.05625 0.05625 3.13482 D20 -1.10663 0.00011 0.00000 0.05623 0.05623 -1.05039 D21 0.98037 0.00010 0.00000 0.05603 0.05603 1.03640 D22 0.94653 0.00015 0.00000 0.05870 0.05870 1.00523 D23 3.04452 0.00017 0.00000 0.05868 0.05868 3.10320 D24 -1.15166 0.00016 0.00000 0.05848 0.05848 -1.09319 D25 -1.07093 0.00015 0.00000 0.05880 0.05880 -1.01213 D26 1.02706 0.00017 0.00000 0.05878 0.05878 1.08584 D27 3.11406 0.00016 0.00000 0.05858 0.05858 -3.11055 D28 3.12599 -0.00075 0.00000 -0.00629 -0.00629 3.11969 D29 0.84012 -0.00014 0.00000 0.01164 0.01165 0.85177 D30 -1.06575 0.00013 0.00000 0.00809 0.00809 -1.05765 D31 0.98260 -0.00041 0.00000 -0.00008 -0.00009 0.98252 D32 -1.30326 0.00019 0.00000 0.01785 0.01785 -1.28541 D33 3.07406 0.00046 0.00000 0.01430 0.01430 3.08836 D34 -1.05145 -0.00041 0.00000 -0.00003 -0.00003 -1.05148 D35 2.94587 0.00019 0.00000 0.01790 0.01791 2.96378 D36 1.04001 0.00046 0.00000 0.01435 0.01435 1.05436 D37 -2.97708 0.00025 0.00000 0.00874 0.00874 -2.96834 D38 0.82525 -0.00001 0.00000 0.00878 0.00875 0.83400 D39 -1.20066 -0.00001 0.00000 0.00618 0.00619 -1.19447 D40 -0.69162 -0.00010 0.00000 -0.00751 -0.00746 -0.69908 D41 3.11071 -0.00035 0.00000 -0.00747 -0.00745 3.10326 D42 1.08480 -0.00035 0.00000 -0.01007 -0.01001 1.07479 D43 1.21761 0.00002 0.00000 -0.00055 -0.00057 1.21703 D44 -1.26325 -0.00024 0.00000 -0.00051 -0.00056 -1.26381 D45 2.99403 -0.00024 0.00000 -0.00311 -0.00312 2.99091 D46 -1.59288 -0.00027 0.00000 -0.03711 -0.03711 -1.62999 D47 0.69861 -0.00005 0.00000 -0.03601 -0.03613 0.66248 D48 2.72034 -0.00021 0.00000 -0.03335 -0.03324 2.68710 D49 1.09275 0.00029 0.00000 0.03740 0.03742 1.13017 D50 -3.11274 0.00038 0.00000 0.03806 0.03809 -3.07465 D51 -0.97818 0.00020 0.00000 0.03560 0.03562 -0.94257 D52 -1.39286 0.00004 0.00000 0.03698 0.03700 -1.35586 D53 0.68484 0.00013 0.00000 0.03765 0.03766 0.72251 D54 2.81940 -0.00005 0.00000 0.03519 0.03519 2.85459 D55 -3.07469 -0.00008 0.00000 0.03424 0.03430 -3.04038 D56 -0.99699 0.00001 0.00000 0.03491 0.03497 -0.96202 D57 1.13757 -0.00017 0.00000 0.03245 0.03250 1.17007 D58 1.80305 0.00029 0.00000 -0.00412 -0.00404 1.79902 D59 -2.43730 0.00008 0.00000 -0.00549 -0.00541 -2.44271 D60 -0.43846 0.00000 0.00000 -0.00648 -0.00634 -0.44480 D61 -0.77948 0.00008 0.00000 -0.01036 -0.01015 -0.78963 D62 -2.85568 -0.00018 0.00000 -0.01254 -0.01242 -2.86809 D63 1.38531 -0.00028 0.00000 -0.01449 -0.01437 1.37094 D64 0.64556 -0.00012 0.00000 0.01501 0.01508 0.66064 D65 0.96520 0.00026 0.00000 0.02285 0.02285 0.98805 D66 3.04603 0.00003 0.00000 0.02285 0.02285 3.06888 D67 -1.15879 -0.00010 0.00000 0.02065 0.02065 -1.13814 D68 3.06126 0.00007 0.00000 0.03526 0.03526 3.09652 D69 -1.11273 0.00001 0.00000 0.03339 0.03339 -1.07935 D70 0.95267 0.00017 0.00000 0.03628 0.03628 0.98895 D71 0.97762 0.00014 0.00000 0.03410 0.03410 1.01172 D72 3.08682 0.00008 0.00000 0.03223 0.03223 3.11905 D73 -1.13096 0.00024 0.00000 0.03512 0.03512 -1.09584 D74 -1.07017 0.00008 0.00000 0.03537 0.03538 -1.03480 D75 1.03902 0.00002 0.00000 0.03350 0.03351 1.07252 D76 3.10443 0.00018 0.00000 0.03639 0.03640 3.14082 D77 1.01931 -0.00033 0.00000 -0.00336 -0.00336 1.01595 D78 3.13024 -0.00038 0.00000 -0.00433 -0.00433 3.12591 D79 -1.04549 -0.00028 0.00000 -0.00213 -0.00213 -1.04762 D80 -3.14094 0.00009 0.00000 0.00041 0.00041 -3.14054 D81 -1.03001 0.00004 0.00000 -0.00056 -0.00056 -1.03058 D82 1.07744 0.00014 0.00000 0.00164 0.00164 1.07908 D83 -1.09131 0.00015 0.00000 0.00005 0.00005 -1.09127 D84 1.01962 0.00010 0.00000 -0.00092 -0.00092 1.01869 D85 3.12708 0.00020 0.00000 0.00128 0.00128 3.12836 D86 -1.01652 0.00042 0.00000 0.03738 0.03737 -0.97914 D87 1.04835 0.00048 0.00000 0.03767 0.03767 1.08602 D88 -3.12467 0.00036 0.00000 0.03643 0.03643 -3.08824 D89 3.10765 -0.00021 0.00000 0.03328 0.03328 3.14092 D90 -1.11067 -0.00015 0.00000 0.03357 0.03357 -1.07710 D91 0.99949 -0.00026 0.00000 0.03234 0.03234 1.03182 D92 1.06235 0.00011 0.00000 0.03549 0.03549 1.09784 D93 3.12722 0.00017 0.00000 0.03579 0.03579 -3.12017 D94 -1.04581 0.00005 0.00000 0.03455 0.03455 -1.01125 Item Value Threshold Converged? Maximum Force 0.001551 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.162451 0.001800 NO RMS Displacement 0.033854 0.001200 NO Predicted change in Energy=-1.667769D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228169 -0.105927 -0.236575 2 6 0 0.640489 -0.124300 1.240080 3 6 0 2.157130 -0.209141 1.445413 4 1 0 2.420969 -0.213583 2.509863 5 1 0 2.566480 -1.123191 0.996967 6 1 0 2.666849 0.643030 0.978640 7 1 0 0.256787 0.780541 1.733852 8 1 0 0.155657 -0.972883 1.745040 9 6 0 -1.290519 -0.055677 -0.450428 10 1 0 -1.761167 -0.959733 -0.031668 11 1 0 -1.697321 0.795778 0.114009 12 6 0 -1.660690 0.073791 -1.929472 13 6 0 -3.054903 0.105858 -2.292908 14 1 0 -3.245506 0.028142 -3.360853 15 6 0 -4.026000 1.004543 -1.567309 16 1 0 -3.741201 2.049784 -1.760090 17 1 0 -5.049292 0.858655 -1.919629 18 1 0 -4.000951 0.845411 -0.486460 19 1 0 -1.117032 -0.662384 -2.535936 20 1 0 0.670304 0.758686 -0.748246 21 1 0 0.633207 -1.000953 -0.734566 22 1 0 -1.150009 1.147730 -2.326568 23 8 0 -0.161771 2.155764 -2.723005 24 6 0 -0.531807 3.489753 -2.767459 25 6 0 -1.091165 3.989885 -1.408834 26 1 0 -1.346031 5.059426 -1.419310 27 1 0 -1.996503 3.431538 -1.139306 28 1 0 -0.350516 3.823249 -0.616706 29 6 0 0.723247 4.335013 -3.110020 30 1 0 1.143286 4.005810 -4.068756 31 1 0 0.508835 5.411215 -3.179938 32 1 0 1.492186 4.187522 -2.340872 33 6 0 -1.602286 3.738469 -3.864631 34 1 0 -1.224529 3.391378 -4.834854 35 1 0 -2.514747 3.170704 -3.641136 36 1 0 -1.880729 4.797574 -3.964204 37 35 0 -4.052119 -2.017068 -1.887734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533249 0.000000 3 C 2.561372 1.532827 0.000000 4 H 3.516089 2.188704 1.096669 0.000000 5 H 2.832693 2.183191 1.097341 1.771274 0.000000 6 H 2.825746 2.182494 1.097217 1.771691 1.769165 7 H 2.160839 1.099898 2.161937 2.504827 3.082511 8 H 2.164178 1.100064 2.163094 2.508611 2.528690 9 C 1.534494 2.567356 3.937518 4.750094 4.255699 10 H 2.174495 2.843104 4.254199 4.950391 4.451217 11 H 2.154876 2.753168 4.199916 4.870240 4.758366 12 C 2.542831 3.921827 5.103494 6.037401 5.278805 13 C 3.879681 5.117705 6.421804 7.290667 6.628256 14 H 4.673918 6.024349 7.234983 8.162884 7.354954 15 C 4.593687 5.561641 6.984313 7.724673 7.386715 16 H 4.766979 5.738194 7.082959 7.831198 7.579972 17 H 5.622694 6.582065 8.024726 8.750708 8.392511 18 H 4.341998 5.046212 6.539586 7.165227 7.014777 19 H 2.721447 4.199608 5.174622 6.178912 5.124647 20 H 1.097655 2.175774 2.821255 3.824318 3.191036 21 H 1.101419 2.160509 2.775179 3.787131 2.598210 22 H 2.799840 4.188666 5.196740 6.164099 5.478618 23 O 3.383731 4.642020 5.324076 6.298194 5.659778 24 C 4.462270 5.522320 6.217756 7.091101 6.711895 25 C 4.459878 5.190557 6.027434 6.735014 6.731254 26 H 5.527915 6.155456 6.945256 7.578477 7.705251 27 H 4.275248 5.025852 6.098195 6.790979 6.791909 28 H 3.989712 4.473577 5.176948 5.809697 5.964903 29 C 5.312602 6.230224 6.592217 7.426646 7.075086 30 H 5.694684 6.744950 7.014253 7.919215 7.348039 31 H 6.259474 7.084900 7.463186 8.226083 8.023646 32 H 4.945655 5.669251 5.840269 6.615285 6.363878 33 C 5.593992 6.783001 7.610086 8.511138 8.040491 34 H 5.956983 7.262445 7.990063 8.957135 8.292359 35 H 5.463601 6.681230 7.689133 8.581927 8.109772 36 H 6.510530 7.593810 8.404490 9.248234 8.913268 37 Br 4.969874 5.948644 7.275524 8.030708 7.275051 6 7 8 9 10 6 H 0.000000 7 H 2.529358 0.000000 8 H 3.082958 1.756373 0.000000 9 C 4.265113 2.804371 2.784380 0.000000 10 H 4.816315 3.196521 2.613632 1.101901 0.000000 11 H 4.451617 2.538239 3.036766 1.099569 1.762701 12 C 5.244877 4.194777 4.230447 1.530150 2.163314 13 C 6.612868 5.257117 5.270332 2.556145 2.814684 14 H 7.359703 6.228015 6.216116 3.507075 3.776590 15 C 7.169852 5.412034 5.689299 3.139164 3.368389 16 H 7.109339 5.459168 6.050450 3.486262 3.995644 17 H 8.245320 6.442709 6.623883 4.137987 4.205081 18 H 6.829863 4.802325 5.056004 2.856519 2.912390 19 H 5.326734 4.711740 4.476930 2.178884 2.602823 20 H 2.642291 2.516402 3.078907 2.143994 3.062433 21 H 3.126252 3.067328 2.525330 2.162175 2.495755 22 H 5.074202 4.312878 4.772814 2.233346 3.175135 23 O 4.898125 4.682948 5.463755 3.365880 4.416750 24 C 5.689331 5.312580 6.383601 4.302830 5.365985 25 C 5.569931 4.689705 6.010869 4.162314 5.181139 26 H 6.431013 5.551605 6.975452 5.206352 6.190975 27 H 5.831666 4.512221 5.687721 3.624036 4.534921 28 H 4.665127 3.892559 5.370003 3.994662 5.020868 29 C 5.841701 6.026189 7.215783 5.514241 6.609304 30 H 6.253458 6.697648 7.717708 5.959143 7.027840 31 H 6.684787 6.756626 8.070740 6.369836 7.460126 32 H 4.996240 5.453174 6.716455 5.414976 6.512369 33 C 7.159926 6.599129 7.533632 5.113661 6.065473 34 H 7.516179 7.222096 8.015404 5.577610 6.503134 35 H 7.387855 6.502674 7.301456 4.699882 5.536845 36 H 7.897620 7.292007 8.369021 6.020716 6.973215 37 Br 7.774108 6.285632 5.656213 3.679584 3.132316 11 12 13 14 15 11 H 0.000000 12 C 2.167584 0.000000 13 C 2.848205 1.441160 0.000000 14 H 3.880826 2.136019 1.087601 0.000000 15 C 2.879785 2.567519 1.509026 2.186168 0.000000 16 H 3.043391 2.874328 2.129260 2.625870 1.100365 17 H 3.921142 3.478323 2.164170 2.453676 1.092034 18 H 2.381121 2.855609 2.169148 3.082331 1.092788 19 H 3.079802 1.097869 2.098714 2.384893 3.489840 20 H 2.520021 2.701464 4.085258 4.763715 4.773530 21 H 3.062627 2.800864 4.153988 4.795918 5.140398 22 H 2.525835 1.253724 2.171463 2.591202 2.977970 23 O 3.500875 2.685342 3.571737 3.800401 4.194426 24 C 4.113245 3.693967 4.247582 4.438358 4.452641 25 C 3.590097 3.991392 4.441116 4.913957 4.189348 26 H 4.544576 5.021537 5.312368 5.717641 4.862738 27 H 2.933861 3.465774 3.675752 4.251868 3.192546 28 H 3.393142 4.183102 4.893092 5.505828 4.728418 29 C 5.364672 5.023431 5.729558 5.862001 6.002278 30 H 5.989063 5.282006 5.999004 5.965271 6.479688 31 H 6.084363 5.895642 6.452430 6.565461 6.525646 32 H 5.263395 5.199293 6.110506 6.386433 6.417175 33 C 4.949550 4.144649 4.216191 4.089070 4.315835 34 H 5.608201 4.431463 4.539427 4.191465 4.921592 35 H 4.517696 3.640065 3.391572 3.238559 3.358109 36 H 5.716628 5.148075 5.117041 4.997413 4.973367 37 Br 4.179013 3.176849 2.380215 2.646429 3.038665 16 17 18 19 20 16 H 0.000000 17 H 1.776328 0.000000 18 H 1.772037 1.775717 0.000000 19 H 3.852798 4.260994 3.845879 0.000000 20 H 4.706606 5.839171 4.679389 2.899973 0.000000 21 H 5.430851 6.095352 4.994601 2.534344 1.760083 22 H 2.801585 3.931104 3.406650 1.822480 2.440491 23 O 3.708201 5.120133 4.632328 2.981522 2.558095 24 C 3.659031 5.296145 4.922444 4.199563 3.602918 25 C 3.303039 5.072699 4.382390 4.786923 3.738956 26 H 3.861466 5.622360 5.067221 5.834244 4.797114 27 H 2.310538 4.067942 3.336475 4.414095 3.795909 28 H 3.993651 5.706568 4.712765 4.938814 3.232788 29 C 5.193831 6.842829 6.432607 5.356321 4.286129 30 H 5.745798 7.271269 7.020266 5.408383 4.668331 31 H 5.601606 7.294309 6.959853 6.320347 5.252164 32 H 5.682919 7.351852 6.692017 5.510685 3.868961 33 C 3.443212 4.894712 5.053258 4.622598 4.873975 34 H 4.193767 5.435258 5.753172 4.661498 5.217454 35 H 2.509778 3.838368 4.191392 4.227013 4.932666 36 H 3.983695 5.452995 5.675353 5.695114 5.758713 37 Br 4.080716 3.043872 3.187472 3.296979 5.595044 21 22 23 24 25 21 H 0.000000 22 H 3.214214 0.000000 23 O 3.814543 1.466256 0.000000 24 C 5.065210 2.462037 1.385074 0.000000 25 C 5.323209 2.987230 2.440250 1.552055 0.000000 26 H 6.412056 4.020312 3.396078 2.223587 1.099539 27 H 5.169736 2.709598 2.738967 2.190799 1.097284 28 H 4.924889 3.274327 2.693070 2.183992 1.097176 29 C 5.841526 3.779108 2.383730 1.551443 2.511024 30 H 6.036943 4.057467 2.633798 2.183032 3.473933 31 H 6.863761 4.653741 3.355065 2.223756 2.777947 32 H 5.498940 4.027621 2.647572 2.182981 2.753444 33 C 6.103840 3.046658 2.425562 1.552924 2.520991 34 H 6.289366 3.366156 2.667603 2.182582 3.480461 35 H 5.980007 2.771827 2.722052 2.190241 2.771429 36 H 7.097419 4.066591 3.387411 2.227596 2.793866 37 Br 4.930980 4.316337 5.765848 6.594815 6.714170 26 27 28 29 30 26 H 0.000000 27 H 1.775257 0.000000 28 H 1.778583 1.770825 0.000000 29 C 2.768608 3.478078 2.762514 0.000000 30 H 3.785019 4.332406 3.765822 1.097261 0.000000 31 H 2.581491 3.789461 3.135327 1.099578 1.779801 32 H 3.108853 3.766460 2.549704 1.097547 1.772098 33 C 2.791091 2.770742 3.481829 2.516626 2.766099 34 H 3.803036 3.775530 4.329339 2.767550 2.563393 35 H 3.141605 2.568222 3.775829 3.481710 3.776436 36 H 2.613609 3.139985 3.807440 2.779259 3.127697 37 Br 7.590725 5.871371 7.030411 8.040338 8.247675 31 32 33 34 35 31 H 0.000000 32 H 1.780010 0.000000 33 C 2.779157 3.478397 0.000000 34 H 3.134173 3.772841 1.097499 0.000000 35 H 3.791390 4.333603 1.097676 1.771531 0.000000 36 H 2.588753 3.792614 1.099613 1.779330 1.775686 37 Br 8.812007 8.333161 6.560184 6.777320 5.687786 36 37 36 H 0.000000 37 Br 7.447551 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547178 2.329671 -0.317599 2 6 0 -0.725637 3.586219 0.542689 3 6 0 -1.607217 4.652735 -0.116796 4 1 0 -1.721619 5.535092 0.524328 5 1 0 -1.177855 4.986855 -1.069776 6 1 0 -2.610147 4.260709 -0.327349 7 1 0 -1.161974 3.302068 1.511525 8 1 0 0.260559 4.017303 0.770118 9 6 0 0.362099 1.271276 0.320904 10 1 0 1.378384 1.676175 0.452845 11 1 0 -0.015088 1.045105 1.328688 12 6 0 0.427806 -0.010774 -0.511798 13 6 0 1.265823 -1.090197 -0.054070 14 1 0 1.397513 -1.896055 -0.772490 15 6 0 1.215354 -1.558081 1.379700 16 1 0 0.217248 -1.979659 1.571689 17 1 0 1.957755 -2.334568 1.575777 18 1 0 1.372148 -0.736921 2.083473 19 1 0 0.627451 0.216583 -1.567149 20 1 0 -1.519164 1.861961 -0.520909 21 1 0 -0.132094 2.619165 -1.295874 22 1 0 -0.744337 -0.451730 -0.570660 23 8 0 -2.166632 -0.583351 -0.901809 24 6 0 -2.968579 -1.414124 -0.136873 25 6 0 -2.941151 -1.034661 1.367829 26 1 0 -3.609348 -1.659065 1.978253 27 1 0 -1.925274 -1.137629 1.769607 28 1 0 -3.243108 0.012603 1.493741 29 6 0 -4.430632 -1.281350 -0.638618 30 1 0 -4.484334 -1.544651 -1.702464 31 1 0 -5.132219 -1.925467 -0.089109 32 1 0 -4.766312 -0.241535 -0.535114 33 6 0 -2.536074 -2.898680 -0.280425 34 1 0 -2.549774 -3.186785 -1.339345 35 1 0 -1.510509 -3.033087 0.087058 36 1 0 -3.185382 -3.593086 0.272157 37 35 0 3.557796 -0.470251 -0.221263 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5020429 0.2635967 0.1873059 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.8891580990 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.002059 -0.000308 0.004790 Ang= -0.60 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= 20877132. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1257. Iteration 1 A*A^-1 deviation from orthogonality is 4.38D-15 for 1853 940. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1257. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1331 1237. Error on total polarization charges = 0.01018 SCF Done: E(RB3LYP) = -3080.64347685 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0068 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 0.000041339 -0.000031375 -0.000041690 2 6 0.000076554 0.000026934 -0.000022178 3 6 -0.000071277 0.000035042 -0.000012263 4 1 -0.000019635 -0.000001641 0.000004183 5 1 -0.000014639 -0.000024093 -0.000026336 6 1 -0.000016983 -0.000001425 -0.000025419 7 1 -0.000007757 -0.000026621 0.000017440 8 1 0.000044951 -0.000051211 -0.000011373 9 6 0.000040433 -0.000044172 -0.000024985 10 1 0.000010809 -0.000031469 -0.000047105 11 1 -0.000015899 -0.000059686 0.000048117 12 6 -0.000120061 0.000284682 0.000025884 13 6 -0.000619780 0.000389838 0.000484737 14 1 -0.000028461 0.000082535 0.000009159 15 6 0.000766002 -0.000474404 -0.000405530 16 1 -0.000049503 -0.000002405 -0.000025277 17 1 0.000017534 -0.000057292 -0.000008965 18 1 -0.000136469 0.000080118 0.000082583 19 1 -0.000040698 -0.000027237 -0.000021867 20 1 -0.000040401 0.000157858 0.000125963 21 1 -0.000028097 -0.000027571 0.000011901 22 1 0.000136322 0.000083020 -0.000103474 23 8 0.000216375 -0.000200625 0.000053511 24 6 -0.000134833 0.000058377 -0.000057645 25 6 -0.000088283 0.000124213 -0.000011348 26 1 0.000004334 -0.000013179 0.000010593 27 1 0.000001814 0.000029858 -0.000004198 28 1 0.000110131 -0.000157869 0.000007565 29 6 0.000027761 -0.000012284 0.000008989 30 1 -0.000003203 -0.000003081 0.000010574 31 1 -0.000006712 0.000008311 0.000028366 32 1 -0.000016861 -0.000006546 -0.000059563 33 6 0.000045276 -0.000009928 -0.000022572 34 1 -0.000087111 -0.000041811 0.000026031 35 1 -0.000004304 0.000045120 0.000026654 36 1 -0.000010569 0.000022752 0.000025517 37 35 0.000021899 -0.000122734 -0.000075980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766002 RMS 0.000141859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000830024 RMS 0.000110005 Search for a saddle point. Step number 86 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 57 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 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 --- -0.02914 -0.00019 0.00187 0.00221 0.00243 Eigenvalues --- 0.00318 0.00440 0.00508 0.00721 0.00905 Eigenvalues --- 0.01103 0.01416 0.02138 0.02613 0.02870 Eigenvalues --- 0.03376 0.03541 0.03691 0.03903 0.04004 Eigenvalues --- 0.04027 0.04166 0.04224 0.04483 0.04582 Eigenvalues --- 0.04602 0.04606 0.04716 0.04725 0.04836 Eigenvalues --- 0.04868 0.04886 0.04931 0.05501 0.06002 Eigenvalues --- 0.06380 0.06703 0.07008 0.07088 0.07298 Eigenvalues --- 0.07576 0.07621 0.07780 0.08857 0.09860 Eigenvalues --- 0.10170 0.11527 0.11592 0.11787 0.11993 Eigenvalues --- 0.12122 0.12332 0.12495 0.12599 0.12942 Eigenvalues --- 0.13360 0.13615 0.13650 0.14323 0.14483 Eigenvalues --- 0.14600 0.15092 0.16131 0.16396 0.17501 Eigenvalues --- 0.17691 0.18230 0.19000 0.20283 0.22155 Eigenvalues --- 0.22946 0.24345 0.24610 0.25774 0.27904 Eigenvalues --- 0.28465 0.29578 0.31413 0.31950 0.32308 Eigenvalues --- 0.32469 0.32513 0.32697 0.32759 0.32912 Eigenvalues --- 0.33030 0.33076 0.33197 0.33278 0.33333 Eigenvalues --- 0.33453 0.33528 0.33601 0.33665 0.33892 Eigenvalues --- 0.33900 0.34005 0.34082 0.34264 0.34327 Eigenvalues --- 0.34482 0.38276 0.44052 0.60854 1.43615 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 A71 1 -0.69343 0.39989 0.39132 -0.11229 -0.10607 D40 R14 D38 D42 D53 1 0.10601 -0.10416 -0.09456 0.09324 -0.09073 RFO step: Lambda0=2.564740273D-07 Lambda=-1.93614905D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14861713 RMS(Int)= 0.00812758 Iteration 2 RMS(Cart)= 0.01239284 RMS(Int)= 0.00030776 Iteration 3 RMS(Cart)= 0.00008094 RMS(Int)= 0.00030413 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89742 -0.00004 0.00000 0.00095 0.00095 2.89837 R2 2.89977 -0.00005 0.00000 0.00045 0.00046 2.90023 R3 2.07427 0.00005 0.00000 -0.00018 -0.00018 2.07409 R4 2.08138 0.00000 0.00000 -0.00076 -0.00076 2.08062 R5 2.89662 -0.00013 0.00000 -0.00117 -0.00117 2.89546 R6 2.07851 -0.00000 0.00000 -0.00024 -0.00024 2.07826 R7 2.07882 0.00001 0.00000 0.00046 0.00046 2.07928 R8 2.07240 0.00001 0.00000 0.00017 0.00017 2.07258 R9 2.07367 0.00001 0.00000 -0.00023 -0.00023 2.07345 R10 2.07344 0.00000 0.00000 0.00045 0.00045 2.07389 R11 2.08229 0.00000 0.00000 -0.00126 -0.00126 2.08103 R12 2.07789 -0.00001 0.00000 0.00005 0.00005 2.07793 R13 2.89156 0.00005 0.00000 -0.00007 -0.00007 2.89149 R14 2.72340 0.00001 0.00000 0.00512 0.00512 2.72852 R15 2.07467 0.00001 0.00000 0.00078 0.00078 2.07545 R16 2.36920 0.00003 0.00000 -0.01775 -0.01775 2.35144 R17 2.05527 -0.00001 0.00000 0.00011 0.00011 2.05538 R18 2.85165 -0.00080 0.00000 -0.00690 -0.00724 2.84441 R19 4.49795 0.00007 0.00000 -0.01313 -0.01231 4.48564 R20 2.07939 -0.00001 0.00000 0.00096 0.00096 2.08034 R21 2.06365 -0.00001 0.00000 -0.00016 -0.00016 2.06349 R22 2.06507 0.00005 0.00000 0.00100 0.00200 2.06707 R23 6.02345 0.00000 0.00000 0.19514 0.19437 6.21782 R24 2.77082 -0.00007 0.00000 0.03457 0.03457 2.80539 R25 2.61741 0.00004 0.00000 -0.00100 -0.00100 2.61641 R26 2.93296 -0.00004 0.00000 0.00090 0.00090 2.93385 R27 2.93180 -0.00000 0.00000 0.00188 0.00188 2.93369 R28 2.93460 0.00001 0.00000 0.00073 0.00073 2.93533 R29 2.07783 -0.00001 0.00000 0.00048 0.00048 2.07830 R30 2.07357 -0.00002 0.00000 0.00032 0.00032 2.07389 R31 2.07336 0.00010 0.00000 0.00356 0.00356 2.07692 R32 2.07352 -0.00000 0.00000 -0.00015 -0.00015 2.07337 R33 2.07790 0.00000 0.00000 0.00037 0.00037 2.07827 R34 2.07406 -0.00005 0.00000 -0.00095 -0.00095 2.07311 R35 2.07397 -0.00003 0.00000 -0.00027 -0.00027 2.07370 R36 2.07431 -0.00002 0.00000 -0.00006 -0.00006 2.07425 R37 2.07797 0.00002 0.00000 -0.00014 -0.00014 2.07783 A1 1.98314 0.00006 0.00000 -0.00571 -0.00577 1.97737 A2 1.92843 -0.00005 0.00000 -0.00784 -0.00794 1.92050 A3 1.90373 -0.00004 0.00000 0.00511 0.00513 1.90886 A4 1.88377 -0.00005 0.00000 -0.00780 -0.00790 1.87587 A5 1.90451 0.00002 0.00000 0.00793 0.00794 1.91245 A6 1.85584 0.00007 0.00000 0.00942 0.00946 1.86530 A7 1.97769 -0.00006 0.00000 0.00231 0.00230 1.97999 A8 1.90571 0.00003 0.00000 -0.00401 -0.00401 1.90170 A9 1.91008 0.00002 0.00000 0.00253 0.00253 1.91261 A10 1.90770 0.00001 0.00000 -0.00150 -0.00150 1.90620 A11 1.90910 0.00000 0.00000 0.00061 0.00060 1.90971 A12 1.84915 -0.00000 0.00000 -0.00012 -0.00012 1.84903 A13 1.94796 -0.00003 0.00000 -0.00075 -0.00075 1.94721 A14 1.93956 -0.00003 0.00000 0.00126 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0.00000 0.00215 0.00277 1.92318 A34 1.98442 -0.00008 0.00000 -0.00760 -0.00689 1.97753 A35 1.60079 -0.00001 0.00000 -0.00280 -0.00304 1.59775 A36 1.75148 0.00012 0.00000 0.01849 0.01828 1.76976 A37 1.89115 -0.00002 0.00000 -0.00273 -0.00201 1.88914 A38 1.94800 -0.00009 0.00000 -0.00446 -0.00524 1.94277 A39 1.95424 0.00015 0.00000 0.01323 0.01329 1.96753 A40 1.88905 0.00002 0.00000 -0.00339 -0.00342 1.88563 A41 1.88144 -0.00003 0.00000 -0.00314 -0.00357 1.87788 A42 1.89772 -0.00004 0.00000 -0.00002 0.00037 1.89808 A43 1.26148 -0.00009 0.00000 -0.07687 -0.07672 1.18475 A44 2.08374 0.00007 0.00000 -0.01909 -0.01909 2.06465 A45 1.95902 -0.00004 0.00000 -0.00625 -0.00626 1.95276 A46 1.89198 -0.00006 0.00000 0.00436 0.00436 1.89634 A47 1.94023 0.00008 0.00000 0.00047 0.00048 1.94071 A48 1.88522 0.00003 0.00000 0.00107 0.00108 1.88630 A49 1.89486 -0.00002 0.00000 0.00651 0.00651 1.90137 A50 1.89060 0.00001 0.00000 -0.00627 -0.00627 1.88433 A51 1.96996 0.00004 0.00000 0.00343 0.00344 1.97339 A52 1.92666 0.00003 0.00000 -0.00716 -0.00717 1.91949 A53 1.91746 -0.00019 0.00000 -0.00231 -0.00232 1.91515 A54 1.88184 -0.00002 0.00000 0.00451 0.00452 1.88636 A55 1.88713 0.00010 0.00000 0.00032 0.00032 1.88745 A56 1.87795 0.00004 0.00000 0.00139 0.00137 1.87932 A57 1.91680 -0.00001 0.00000 -0.00152 -0.00152 1.91528 A58 1.97092 -0.00001 0.00000 -0.00070 -0.00070 1.97022 A59 1.91644 0.00002 0.00000 0.00491 0.00491 1.92136 A60 1.88886 0.00002 0.00000 -0.00072 -0.00073 1.88814 A61 1.87948 -0.00002 0.00000 -0.00067 -0.00067 1.87881 A62 1.88883 -0.00000 0.00000 -0.00138 -0.00139 1.88744 A63 1.91417 0.00008 0.00000 -0.00370 -0.00369 1.91048 A64 1.92444 -0.00002 0.00000 0.00247 0.00247 1.92691 A65 1.97446 -0.00002 0.00000 0.00170 0.00170 1.97615 A66 1.87815 -0.00003 0.00000 -0.00207 -0.00207 1.87607 A67 1.88779 0.00000 0.00000 0.00321 0.00321 1.89101 A68 1.88193 -0.00001 0.00000 -0.00174 -0.00175 1.88018 A69 0.74828 -0.00010 0.00000 -0.02608 -0.02660 0.72169 A70 2.89282 0.00016 0.00000 0.03913 0.03918 2.93200 A71 2.93845 -0.00083 0.00000 -0.03933 -0.03932 2.89913 D1 3.11696 0.00005 0.00000 -0.08361 -0.08363 3.03333 D2 -1.03552 0.00004 0.00000 -0.08688 -0.08690 -1.12242 D3 0.98126 0.00007 0.00000 -0.08785 -0.08788 0.89339 D4 -1.04596 -0.00002 0.00000 -0.10360 -0.10358 -1.14954 D5 1.08473 -0.00002 0.00000 -0.10687 -0.10685 0.97789 D6 3.10152 0.00000 0.00000 -0.10784 -0.10782 2.99370 D7 0.98809 0.00002 0.00000 -0.09366 -0.09366 0.89442 D8 3.11879 0.00001 0.00000 -0.09693 -0.09693 3.02185 D9 -1.14761 0.00004 0.00000 -0.09790 -0.09791 -1.24552 D10 -1.08953 0.00002 0.00000 -0.11536 -0.11533 -1.20486 D11 0.93729 -0.00000 0.00000 -0.11662 -0.11661 0.82068 D12 3.06220 0.00007 0.00000 -0.12620 -0.12618 2.93602 D13 3.04868 0.00008 0.00000 -0.09581 -0.09583 2.95285 D14 -1.20769 0.00006 0.00000 -0.09707 -0.09710 -1.30479 D15 0.91722 0.00013 0.00000 -0.10665 -0.10668 0.81054 D16 1.03892 0.00002 0.00000 -0.10688 -0.10686 0.93206 D17 3.06573 -0.00001 0.00000 -0.10814 -0.10814 2.95760 D18 -1.09254 0.00007 0.00000 -0.11771 -0.11771 -1.21025 D19 3.13482 0.00000 0.00000 -0.07374 -0.07374 3.06108 D20 -1.05039 0.00000 0.00000 -0.07227 -0.07227 -1.12266 D21 1.03640 -0.00000 0.00000 -0.07136 -0.07136 0.96504 D22 1.00523 -0.00000 0.00000 -0.06907 -0.06907 0.93616 D23 3.10320 -0.00000 0.00000 -0.06760 -0.06760 3.03560 D24 -1.09319 -0.00001 0.00000 -0.06669 -0.06669 -1.15987 D25 -1.01213 -0.00001 0.00000 -0.06843 -0.06843 -1.08056 D26 1.08584 -0.00000 0.00000 -0.06696 -0.06696 1.01888 D27 -3.11055 -0.00001 0.00000 -0.06605 -0.06605 3.10659 D28 3.11969 0.00003 0.00000 0.00774 0.00772 3.12741 D29 0.85177 0.00013 0.00000 0.00986 0.00991 0.86168 D30 -1.05765 0.00024 0.00000 0.01560 0.01557 -1.04208 D31 0.98252 -0.00004 0.00000 -0.00446 -0.00449 0.97803 D32 -1.28541 0.00005 0.00000 -0.00234 -0.00229 -1.28770 D33 3.08836 0.00017 0.00000 0.00340 0.00337 3.09172 D34 -1.05148 -0.00002 0.00000 -0.00441 -0.00443 -1.05591 D35 2.96378 0.00008 0.00000 -0.00229 -0.00224 2.96155 D36 1.05436 0.00019 0.00000 0.00345 0.00342 1.05778 D37 -2.96834 0.00008 0.00000 -0.00297 -0.00292 -2.97126 D38 0.83400 0.00011 0.00000 0.01929 0.01907 0.85307 D39 -1.19447 -0.00001 0.00000 -0.00698 -0.00694 -1.20140 D40 -0.69908 -0.00000 0.00000 -0.00390 -0.00375 -0.70283 D41 3.10326 0.00003 0.00000 0.01836 0.01824 3.12150 D42 1.07479 -0.00009 0.00000 -0.00791 -0.00777 1.06702 D43 1.21703 -0.00013 0.00000 -0.02121 -0.02114 1.19590 D44 -1.26381 -0.00010 0.00000 0.00104 0.00086 -1.26295 D45 2.99091 -0.00021 0.00000 -0.02522 -0.02515 2.96576 D46 -1.62999 0.00002 0.00000 0.13975 0.13941 -1.49058 D47 0.66248 0.00028 0.00000 0.16203 0.16190 0.82438 D48 2.68710 0.00004 0.00000 0.13844 0.13891 2.82602 D49 1.13017 0.00004 0.00000 0.09331 0.09351 1.22367 D50 -3.07465 -0.00000 0.00000 0.08472 0.08494 -2.98972 D51 -0.94257 -0.00000 0.00000 0.09100 0.09121 -0.85136 D52 -1.35586 0.00005 0.00000 0.11414 0.11433 -1.24153 D53 0.72251 0.00001 0.00000 0.10555 0.10576 0.82826 D54 2.85459 0.00000 0.00000 0.11183 0.11203 2.96662 D55 -3.04038 0.00002 0.00000 0.11049 0.11100 -2.92938 D56 -0.96202 -0.00002 0.00000 0.10190 0.10243 -0.85959 D57 1.17007 -0.00002 0.00000 0.10819 0.10870 1.27877 D58 1.79902 0.00008 0.00000 -0.00627 -0.00513 1.79388 D59 -2.44271 0.00004 0.00000 -0.01125 -0.01020 -2.45291 D60 -0.44480 -0.00003 0.00000 -0.01748 -0.01578 -0.46058 D61 -0.78963 -0.00001 0.00000 -0.03197 -0.03023 -0.81985 D62 -2.86809 -0.00006 0.00000 -0.03443 -0.03334 -2.90144 D63 1.37094 -0.00005 0.00000 -0.02870 -0.02756 1.34337 D64 0.66064 -0.00018 0.00000 0.04271 0.04324 0.70388 D65 0.98805 0.00021 0.00000 -0.00323 -0.00323 0.98482 D66 3.06888 0.00018 0.00000 -0.00286 -0.00287 3.06602 D67 -1.13814 0.00021 0.00000 -0.00754 -0.00754 -1.14569 D68 3.09652 -0.00008 0.00000 0.09024 0.09024 -3.09643 D69 -1.07935 -0.00005 0.00000 0.09326 0.09326 -0.98609 D70 0.98895 -0.00010 0.00000 0.08916 0.08917 1.07812 D71 1.01172 0.00001 0.00000 0.08792 0.08793 1.09965 D72 3.11905 0.00004 0.00000 0.09095 0.09094 -3.07320 D73 -1.09584 -0.00001 0.00000 0.08684 0.08685 -1.00899 D74 -1.03480 -0.00002 0.00000 0.09126 0.09125 -0.94354 D75 1.07252 0.00001 0.00000 0.09429 0.09427 1.16680 D76 3.14082 -0.00004 0.00000 0.09018 0.09018 -3.05218 D77 1.01595 0.00005 0.00000 -0.04278 -0.04278 0.97317 D78 3.12591 0.00005 0.00000 -0.04525 -0.04525 3.08066 D79 -1.04762 0.00006 0.00000 -0.04401 -0.04401 -1.09163 D80 -3.14054 -0.00002 0.00000 -0.04712 -0.04712 3.09552 D81 -1.03058 -0.00002 0.00000 -0.04960 -0.04959 -1.08017 D82 1.07908 -0.00001 0.00000 -0.04835 -0.04835 1.03073 D83 -1.09127 -0.00002 0.00000 -0.04222 -0.04222 -1.13349 D84 1.01869 -0.00001 0.00000 -0.04469 -0.04469 0.97400 D85 3.12836 -0.00000 0.00000 -0.04345 -0.04345 3.08490 D86 -0.97914 0.00005 0.00000 0.04450 0.04450 -0.93464 D87 1.08602 0.00004 0.00000 0.04119 0.04119 1.12722 D88 -3.08824 -0.00000 0.00000 0.04189 0.04189 -3.04635 D89 3.14092 0.00006 0.00000 0.04758 0.04757 -3.09469 D90 -1.07710 0.00005 0.00000 0.04427 0.04426 -1.03284 D91 1.03182 0.00001 0.00000 0.04496 0.04496 1.07678 D92 1.09784 0.00002 0.00000 0.04620 0.04620 1.14405 D93 -3.12017 0.00002 0.00000 0.04289 0.04289 -3.07728 D94 -1.01125 -0.00003 0.00000 0.04358 0.04359 -0.96767 Item Value Threshold Converged? Maximum Force 0.000830 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.614436 0.001800 NO RMS Displacement 0.150971 0.001200 NO Predicted change in Energy=-9.451935D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212164 -0.116385 -0.250018 2 6 0 0.591369 0.027919 1.229092 3 6 0 2.090590 -0.145163 1.493752 4 1 0 2.338834 0.043918 2.545184 5 1 0 2.421668 -1.162486 1.250167 6 1 0 2.680992 0.548954 0.882169 7 1 0 0.273059 1.018792 1.584539 8 1 0 0.027467 -0.703296 1.827440 9 6 0 -1.303011 -0.093327 -0.493171 10 1 0 -1.770418 -1.005313 -0.090025 11 1 0 -1.727992 0.749148 0.071395 12 6 0 -1.650922 0.051697 -1.976129 13 6 0 -3.043507 0.070211 -2.357080 14 1 0 -3.215578 0.007326 -3.429200 15 6 0 -4.026194 0.962731 -1.647609 16 1 0 -3.804165 2.005712 -1.921127 17 1 0 -5.051955 0.744427 -1.951769 18 1 0 -3.958174 0.884828 -0.558664 19 1 0 -1.090517 -0.669818 -2.585704 20 1 0 0.652066 0.703140 -0.832685 21 1 0 0.635076 -1.052755 -0.645743 22 1 0 -1.151727 1.121392 -2.369722 23 8 0 -0.167406 2.129657 -2.837056 24 6 0 -0.509639 3.468656 -2.753860 25 6 0 -0.887980 3.880346 -1.305511 26 1 0 -1.206937 4.929803 -1.225232 27 1 0 -1.704889 3.246939 -0.936917 28 1 0 -0.025371 3.733000 -0.640583 29 6 0 0.710807 4.321325 -3.193788 30 1 0 1.031229 4.018892 -4.198611 31 1 0 0.494824 5.399520 -3.212461 32 1 0 1.553275 4.153467 -2.511457 33 6 0 -1.695018 3.805131 -3.699602 34 1 0 -1.455743 3.473632 -4.717957 35 1 0 -2.600468 3.271440 -3.383122 36 1 0 -1.932903 4.878146 -3.731842 37 35 0 -4.016105 -2.067201 -2.010704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533750 0.000000 3 C 2.563210 1.532209 0.000000 4 H 3.515904 2.187690 1.096762 0.000000 5 H 2.868238 2.183461 1.097220 1.771819 0.000000 6 H 2.796361 2.181366 1.097455 1.771370 1.769660 7 H 2.158225 1.099769 2.160197 2.478032 3.079983 8 H 2.166658 1.100309 2.163177 2.532963 2.505254 9 C 1.534735 2.563117 3.932821 4.744837 4.249184 10 H 2.178628 2.895803 4.260937 4.993112 4.403907 11 H 2.148642 2.690701 4.171865 4.812074 4.718424 12 C 2.545348 3.911761 5.106637 6.029966 5.335655 13 C 3.882515 5.106344 6.421390 7.280281 6.663326 14 H 4.676742 6.016058 7.239760 8.157579 7.419129 15 C 4.591451 5.520070 6.964956 7.677064 7.381637 16 H 4.840123 5.758148 7.143934 7.844298 7.671738 17 H 5.598920 6.517544 7.979908 8.679693 8.351273 18 H 4.299931 4.962732 6.469995 7.070595 6.940154 19 H 2.731061 4.227085 5.199679 6.212558 5.224181 20 H 1.097559 2.170377 2.863788 3.832722 3.309127 21 H 1.101018 2.164434 2.742204 3.779881 2.607379 22 H 2.808102 4.145544 5.200309 6.123828 5.575737 23 O 3.446962 4.639677 5.387880 6.292857 5.852085 24 C 4.432014 5.377248 6.153299 6.922608 6.787655 25 C 4.277644 4.842921 5.736939 6.321262 6.550985 26 H 5.331876 5.769409 6.634896 7.117612 7.510683 27 H 3.931777 4.508491 5.640937 6.223831 6.422992 28 H 3.876433 4.195674 4.906406 5.417370 5.790398 29 C 5.348617 6.165183 6.620147 7.340469 7.262779 30 H 5.776051 6.751393 7.131941 7.936562 7.646513 31 H 6.267469 6.970711 7.445697 8.076714 8.166252 32 H 5.014411 5.651294 5.899883 6.563163 6.569876 33 C 5.560149 6.617169 7.543645 8.331629 8.131699 34 H 5.969306 7.171541 8.016077 8.883410 8.493904 35 H 5.404128 6.479257 7.580442 8.364115 8.145484 36 H 6.455211 7.382921 8.290293 9.001031 8.959461 37 Br 4.978349 6.009544 7.298436 8.099271 7.273013 6 7 8 9 10 6 H 0.000000 7 H 2.551903 0.000000 8 H 3.082671 1.756389 0.000000 9 C 4.263375 2.835081 2.743623 0.000000 10 H 4.814141 3.328207 2.645803 1.101233 0.000000 11 H 4.487379 2.523196 2.876617 1.099595 1.762383 12 C 5.213694 4.161170 4.225416 1.530111 2.165396 13 C 6.594833 5.237918 5.247800 2.555431 2.813725 14 H 7.324671 6.191222 6.217281 3.505468 3.776773 15 C 7.180343 5.378987 5.593190 3.140654 3.374580 16 H 7.213728 5.466943 6.005987 3.563817 4.068825 17 H 8.238197 6.398166 6.494525 4.109005 4.158867 18 H 6.802009 4.744955 4.909273 2.830364 2.928913 19 H 5.266482 4.701241 4.552674 2.180869 2.608301 20 H 2.661022 2.467034 3.073182 2.138214 3.055942 21 H 3.014259 3.065374 2.570592 2.167939 2.469306 22 H 5.058875 4.204369 4.726114 2.240507 3.178470 23 O 4.944151 4.580233 5.460872 3.424187 4.465856 24 C 5.650265 5.043427 6.219483 4.292771 5.357423 25 C 5.349923 4.229526 5.627006 4.077037 5.111337 26 H 6.224867 5.037977 6.524904 5.077104 6.068922 27 H 5.461148 3.903160 5.123191 3.393493 4.336262 28 H 4.447619 3.522379 5.076874 4.036692 5.079362 29 C 5.892863 5.825012 7.136280 5.553193 6.645517 30 H 6.369969 6.558982 7.721391 6.007438 7.069112 31 H 6.713665 6.500090 7.928643 6.387340 7.476818 32 H 5.077495 5.314351 6.688965 5.501555 6.597218 33 C 7.123537 6.289608 7.337647 5.062889 6.014574 34 H 7.551671 6.981150 7.904990 5.531306 6.448080 35 H 7.314263 6.165163 7.060773 4.621349 5.461144 36 H 7.830647 6.929993 8.117953 5.966683 6.921296 37 Br 7.750103 6.391092 5.739517 3.682385 3.140020 11 12 13 14 15 11 H 0.000000 12 C 2.164425 0.000000 13 C 2.844122 1.443870 0.000000 14 H 3.875226 2.135775 1.087659 0.000000 15 C 2.877902 2.565117 1.505196 2.178064 0.000000 16 H 3.139998 2.908204 2.124810 2.571821 1.100871 17 H 3.891266 3.470951 2.157014 2.469494 1.091951 18 H 2.321442 2.833147 2.175894 3.092156 1.093845 19 H 3.078964 1.098280 2.100971 2.384511 3.487611 20 H 2.546400 2.652469 4.047424 4.710065 4.755796 21 H 3.056998 2.866274 4.209715 4.868156 5.176230 22 H 2.535685 1.244330 2.164248 2.573542 2.968026 23 O 3.577754 2.694426 3.569825 3.761154 4.203182 24 C 4.106358 3.685512 4.257622 4.445109 4.457533 25 C 3.522199 3.961106 4.502135 4.992800 4.298592 26 H 4.408017 4.955491 5.316926 5.755250 4.885107 27 H 2.693731 3.360423 3.728319 4.357608 3.333338 28 H 3.508448 4.240058 5.046933 5.642204 4.969414 29 C 5.419374 5.028934 5.732968 5.838023 6.009159 30 H 6.044624 5.279393 5.965466 5.892371 6.436245 31 H 6.111512 5.893382 6.453913 6.549032 6.524834 32 H 5.387692 5.232396 6.150383 6.385507 6.485175 33 C 4.853920 4.130444 4.191707 4.099822 4.210023 34 H 5.516777 4.389232 4.435990 4.095509 4.726402 35 H 4.365416 3.639782 3.390709 3.321886 3.220999 36 H 5.617404 5.143603 5.122465 5.045963 4.904729 37 Br 4.183590 3.175692 2.373701 2.637544 3.051627 16 17 18 19 20 16 H 0.000000 17 H 1.774474 0.000000 18 H 1.770990 1.776742 0.000000 19 H 3.868333 4.253816 3.840477 0.000000 20 H 4.768583 5.812909 4.621948 2.827487 0.000000 21 H 5.539646 6.105562 4.985955 2.624454 1.765900 22 H 2.831728 3.940630 3.348437 1.805223 2.406467 23 O 3.752373 5.153777 4.594626 2.958441 2.593065 24 C 3.699669 5.356996 4.836056 4.182423 3.562099 25 C 3.520990 5.252650 4.353963 4.731163 3.562294 26 H 3.972427 5.729694 4.937149 5.763696 4.634076 27 H 2.629881 4.300622 3.286326 4.293825 3.469439 28 H 4.347713 5.993108 4.856515 4.929792 3.110607 29 C 5.231319 6.895378 6.368106 5.340978 4.320824 30 H 5.711468 7.264679 6.925728 5.393262 4.739982 31 H 5.627325 7.350238 6.874174 6.304204 5.267261 32 H 5.802026 7.454118 6.698766 5.500839 3.941473 33 C 3.293840 4.867428 4.849282 4.650952 4.832221 34 H 3.936005 5.294629 5.501253 4.674192 5.216687 35 H 2.277803 3.800573 3.939143 4.295270 4.866196 36 H 3.877008 5.475836 5.487930 5.727404 5.702443 37 Br 4.079407 2.996950 3.290326 3.292776 5.554668 21 22 23 24 25 21 H 0.000000 22 H 3.300255 0.000000 23 O 3.946337 1.484550 0.000000 24 C 5.118368 2.463633 1.384544 0.000000 25 C 5.204851 2.968827 2.435112 1.552529 0.000000 26 H 6.286479 3.977047 3.394027 2.226629 1.099790 27 H 4.903834 2.622378 2.687508 2.186106 1.097454 28 H 4.831115 3.328528 2.723119 2.184110 1.099061 29 C 5.948025 3.793111 2.387870 1.552440 2.513200 30 H 6.204950 4.062713 2.619115 2.182737 3.474563 31 H 6.945470 4.660871 3.357302 2.224297 2.802944 32 H 5.606133 4.065784 2.676296 2.187085 2.736536 33 C 6.193097 3.044043 2.425860 1.553308 2.527576 34 H 6.437595 3.337614 2.646482 2.180095 3.483182 35 H 6.054804 2.783619 2.742562 2.192357 2.760407 36 H 7.161991 4.071708 3.387007 2.229079 2.823925 37 Br 4.952343 4.301242 5.754039 6.594945 6.756906 26 27 28 29 30 26 H 0.000000 27 H 1.778514 0.000000 28 H 1.780520 1.773373 0.000000 29 C 2.814818 3.476112 2.721570 0.000000 30 H 3.831466 4.326765 3.722593 1.097181 0.000000 31 H 2.658139 3.827589 3.108447 1.099773 1.779426 32 H 3.142585 3.730496 2.483764 1.097044 1.771195 33 C 2.761453 2.818529 3.485761 2.512031 2.779771 34 H 3.792290 3.796014 4.328767 2.781297 2.598473 35 H 3.057545 2.605106 3.790209 3.478885 3.796436 36 H 2.610132 3.244138 3.808665 2.754769 3.121261 37 Br 7.580664 5.893626 7.172554 8.034716 8.203844 31 32 33 34 35 31 H 0.000000 32 H 1.778868 0.000000 33 C 2.752234 3.476268 0.000000 34 H 3.127343 3.792757 1.097356 0.000000 35 H 3.760144 4.334899 1.097645 1.770046 0.000000 36 H 2.536818 3.764032 1.099541 1.781226 1.774473 37 Br 8.805943 8.364536 6.536368 6.677238 5.691103 36 37 36 H 0.000000 37 Br 7.452510 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596236 2.306295 -0.347159 2 6 0 -0.936123 3.484433 0.574174 3 6 0 -1.754195 4.581253 -0.115326 4 1 0 -2.048975 5.367862 0.589824 5 1 0 -1.182127 5.054306 -0.923318 6 1 0 -2.670556 4.169800 -0.557361 7 1 0 -1.494950 3.108481 1.443579 8 1 0 -0.008117 3.918125 0.975916 9 6 0 0.347906 1.283278 0.298939 10 1 0 1.352295 1.715959 0.428179 11 1 0 -0.026777 1.060862 1.308520 12 6 0 0.444649 -0.010638 -0.512025 13 6 0 1.313115 -1.059575 -0.032176 14 1 0 1.461901 -1.875166 -0.736219 15 6 0 1.255906 -1.513698 1.401740 16 1 0 0.307695 -2.051505 1.555282 17 1 0 2.074336 -2.198155 1.634224 18 1 0 1.282078 -0.680747 2.110262 19 1 0 0.639469 0.201147 -1.571936 20 1 0 -1.513340 1.774731 -0.631758 21 1 0 -0.146353 2.687746 -1.276859 22 1 0 -0.701547 -0.490102 -0.580633 23 8 0 -2.109644 -0.723436 -0.988929 24 6 0 -2.924147 -1.459723 -0.145465 25 6 0 -2.988589 -0.845096 1.278763 26 1 0 -3.594561 -1.439871 1.977746 27 1 0 -1.977036 -0.756618 1.695100 28 1 0 -3.418039 0.165303 1.227742 29 6 0 -4.362208 -1.472388 -0.730179 30 1 0 -4.341393 -1.858981 -1.756784 31 1 0 -5.056716 -2.091897 -0.144203 32 1 0 -4.762869 -0.451797 -0.767178 33 6 0 -2.437651 -2.930971 -0.038141 34 1 0 -2.342901 -3.359042 -1.044107 35 1 0 -1.447138 -2.973097 0.432956 36 1 0 -3.114345 -3.569797 0.547502 37 35 0 3.583787 -0.394831 -0.223540 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5110504 0.2619147 0.1878599 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1134.0236497312 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999871 0.008290 0.003282 -0.013376 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= 20829675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2622. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2622 2620. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2622. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2622 2620. Error on total polarization charges = 0.01023 SCF Done: E(RB3LYP) = -3080.64264581 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0068 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 -0.000352352 0.000565828 0.000233031 2 6 0.000046826 -0.000254405 0.000215487 3 6 0.000214430 0.000216483 -0.000022456 4 1 0.000018975 -0.000293572 -0.000014179 5 1 0.000049081 0.000048843 -0.000233696 6 1 -0.000009043 0.000060622 0.000161138 7 1 -0.000364914 -0.000087374 -0.000067412 8 1 0.000304352 -0.000150943 0.000001198 9 6 -0.000225904 0.001194034 -0.000230198 10 1 0.000097319 -0.000121812 0.000136873 11 1 -0.000340556 -0.000109107 0.000004017 12 6 0.000280451 -0.000445623 -0.000377548 13 6 0.000903907 -0.000619067 -0.000816096 14 1 -0.000181472 -0.000022248 0.000031425 15 6 -0.001649611 0.000556847 0.000723076 16 1 0.000229931 -0.000283436 0.000187003 17 1 -0.000141021 0.000575470 0.000010141 18 1 0.000034226 -0.000889488 -0.000708579 19 1 -0.000235867 -0.000457290 0.000364934 20 1 0.001109330 -0.000824713 -0.000242960 21 1 -0.000173217 0.000110771 -0.000349732 22 1 -0.000035946 -0.000670137 -0.000003398 23 8 0.000148779 0.000487084 0.000833944 24 6 0.000728904 -0.000282737 -0.000307609 25 6 0.000247031 0.000256271 -0.000371289 26 1 0.000327287 0.000060935 0.000156222 27 1 -0.000221380 0.000602015 -0.000146726 28 1 -0.000945626 0.000052358 -0.000178791 29 6 -0.000198280 0.000239016 -0.000230298 30 1 -0.000306014 0.000125672 -0.000160252 31 1 0.000133669 0.000005170 0.000315983 32 1 0.000340470 -0.000476309 0.000109724 33 6 -0.000339829 -0.000292417 0.000400245 34 1 0.000104921 0.000354790 0.000083394 35 1 -0.000009220 -0.000017738 -0.000108819 36 1 0.000003194 -0.000007433 0.000016127 37 35 0.000407169 0.000793640 0.000586077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001649611 RMS 0.000417522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003296445 RMS 0.000419698 Search for a saddle point. Step number 87 out of a maximum of 212 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 --- -0.02910 0.00184 0.00187 0.00224 0.00244 Eigenvalues --- 0.00359 0.00441 0.00511 0.00721 0.00906 Eigenvalues --- 0.01108 0.01420 0.02138 0.02606 0.02874 Eigenvalues --- 0.03386 0.03537 0.03691 0.03913 0.04012 Eigenvalues --- 0.04032 0.04166 0.04219 0.04486 0.04582 Eigenvalues --- 0.04605 0.04606 0.04716 0.04725 0.04840 Eigenvalues --- 0.04871 0.04885 0.04932 0.05486 0.06004 Eigenvalues --- 0.06376 0.06677 0.07000 0.07095 0.07305 Eigenvalues --- 0.07584 0.07623 0.07777 0.08858 0.09862 Eigenvalues --- 0.10161 0.11523 0.11604 0.11795 0.11993 Eigenvalues --- 0.12069 0.12331 0.12495 0.12596 0.12907 Eigenvalues --- 0.13361 0.13612 0.13648 0.14325 0.14481 Eigenvalues --- 0.14599 0.15041 0.16131 0.16402 0.17490 Eigenvalues --- 0.17673 0.18223 0.18999 0.20288 0.22163 Eigenvalues --- 0.22956 0.24345 0.24610 0.25774 0.27908 Eigenvalues --- 0.28467 0.29579 0.31409 0.31947 0.32308 Eigenvalues --- 0.32464 0.32513 0.32695 0.32760 0.32835 Eigenvalues --- 0.32919 0.33058 0.33133 0.33270 0.33332 Eigenvalues --- 0.33447 0.33490 0.33574 0.33664 0.33823 Eigenvalues --- 0.33895 0.33995 0.34081 0.34262 0.34312 Eigenvalues --- 0.34482 0.38276 0.44049 0.60945 1.43496 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 D40 1 0.69470 -0.39727 -0.39191 0.11410 -0.10639 A71 R14 D38 D42 D53 1 0.10521 0.10426 0.09551 -0.09443 0.09402 RFO step: Lambda0=1.422730019D-05 Lambda=-1.17300714D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10142298 RMS(Int)= 0.00386271 Iteration 2 RMS(Cart)= 0.00587125 RMS(Int)= 0.00011816 Iteration 3 RMS(Cart)= 0.00002002 RMS(Int)= 0.00011751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89837 0.00017 0.00000 -0.00053 -0.00053 2.89784 R2 2.90023 0.00080 0.00000 0.00038 0.00038 2.90061 R3 2.07409 -0.00004 0.00000 0.00009 0.00009 2.07418 R4 2.08062 -0.00004 0.00000 0.00060 0.00060 2.08122 R5 2.89546 0.00022 0.00000 0.00073 0.00073 2.89619 R6 2.07826 0.00002 0.00000 0.00017 0.00017 2.07843 R7 2.07928 -0.00006 0.00000 -0.00034 -0.00034 2.07894 R8 2.07258 -0.00004 0.00000 -0.00016 -0.00016 2.07242 R9 2.07345 -0.00000 0.00000 0.00019 0.00019 2.07363 R10 2.07389 -0.00005 0.00000 -0.00034 -0.00034 2.07355 R11 2.08103 0.00011 0.00000 0.00108 0.00108 2.08211 R12 2.07793 0.00005 0.00000 -0.00007 -0.00007 2.07787 R13 2.89149 -0.00022 0.00000 -0.00023 -0.00023 2.89126 R14 2.72852 0.00034 0.00000 -0.00408 -0.00408 2.72444 R15 2.07545 -0.00001 0.00000 -0.00048 -0.00048 2.07497 R16 2.35144 0.00020 0.00000 0.01542 0.01542 2.36686 R17 2.05538 0.00000 0.00000 0.00002 0.00002 2.05540 R18 2.84441 0.00126 0.00000 0.00654 0.00645 2.85085 R19 4.48564 -0.00025 0.00000 0.01026 0.01058 4.49623 R20 2.08034 -0.00028 0.00000 -0.00061 -0.00061 2.07973 R21 2.06349 0.00002 0.00000 -0.00002 -0.00002 2.06347 R22 2.06707 -0.00027 0.00000 -0.00208 -0.00169 2.06538 R23 6.21782 -0.00063 0.00000 -0.12192 -0.12224 6.09557 R24 2.80539 0.00054 0.00000 -0.03138 -0.03138 2.77401 R25 2.61641 0.00060 0.00000 0.00122 0.00122 2.61763 R26 2.93385 -0.00011 0.00000 -0.00087 -0.00087 2.93298 R27 2.93369 -0.00011 0.00000 -0.00160 -0.00160 2.93208 R28 2.93533 -0.00002 0.00000 -0.00049 -0.00049 2.93484 R29 2.07830 -0.00002 0.00000 -0.00045 -0.00045 2.07786 R30 2.07389 -0.00022 0.00000 -0.00023 -0.00023 2.07366 R31 2.07692 -0.00087 0.00000 -0.00312 -0.00312 2.07380 R32 2.07337 0.00002 0.00000 0.00014 0.00014 2.07351 R33 2.07827 -0.00002 0.00000 -0.00030 -0.00030 2.07797 R34 2.07311 0.00039 0.00000 0.00090 0.00090 2.07401 R35 2.07370 -0.00015 0.00000 0.00002 0.00002 2.07372 R36 2.07425 -0.00001 0.00000 0.00013 0.00013 2.07438 R37 2.07783 -0.00002 0.00000 0.00009 0.00009 2.07792 A1 1.97737 0.00014 0.00000 0.00510 0.00505 1.98242 A2 1.92050 -0.00001 0.00000 0.00621 0.00613 1.92663 A3 1.90886 -0.00005 0.00000 -0.00478 -0.00476 1.90410 A4 1.87587 0.00047 0.00000 0.00819 0.00811 1.88399 A5 1.91245 -0.00021 0.00000 -0.00691 -0.00689 1.90556 A6 1.86530 -0.00037 0.00000 -0.00845 -0.00842 1.85688 A7 1.97999 -0.00012 0.00000 -0.00227 -0.00227 1.97772 A8 1.90170 0.00005 0.00000 0.00349 0.00349 1.90519 A9 1.91261 -0.00003 0.00000 -0.00212 -0.00213 1.91048 A10 1.90620 0.00009 0.00000 0.00148 0.00148 1.90768 A11 1.90971 0.00003 0.00000 -0.00061 -0.00062 1.90909 A12 1.84903 -0.00001 0.00000 0.00024 0.00024 1.84928 A13 1.94721 0.00009 0.00000 0.00075 0.00075 1.94796 A14 1.94082 -0.00002 0.00000 -0.00126 -0.00126 1.93956 A15 1.93766 0.00003 0.00000 0.00071 0.00071 1.93837 A16 1.88008 -0.00004 0.00000 -0.00052 -0.00051 1.87956 A17 1.87909 -0.00003 0.00000 0.00079 0.00079 1.87988 A18 1.87588 -0.00003 0.00000 -0.00051 -0.00051 1.87538 A19 1.92686 -0.00014 0.00000 -0.00603 -0.00606 1.92080 A20 1.88781 0.00055 0.00000 0.00854 0.00853 1.89634 A21 1.96000 -0.00057 0.00000 -0.00227 -0.00231 1.95769 A22 1.85720 -0.00015 0.00000 -0.00111 -0.00108 1.85611 A23 1.91430 0.00011 0.00000 -0.00470 -0.00473 1.90957 A24 1.91464 0.00024 0.00000 0.00593 0.00592 1.92056 A25 2.06715 0.00060 0.00000 0.00340 0.00338 2.07053 A26 1.93867 -0.00038 0.00000 -0.00421 -0.00412 1.93456 A27 1.87216 -0.00080 0.00000 -0.01054 -0.01054 1.86162 A28 1.93277 -0.00026 0.00000 -0.00019 -0.00026 1.93250 A29 1.86758 0.00045 0.00000 0.00249 0.00249 1.87007 A30 1.75635 0.00037 0.00000 0.01005 0.01003 1.76638 A31 1.99535 -0.00008 0.00000 0.00313 0.00310 1.99845 A32 2.10938 0.00039 0.00000 0.00273 0.00235 2.11172 A33 1.92318 -0.00038 0.00000 -0.00404 -0.00382 1.91936 A34 1.97753 -0.00012 0.00000 0.00323 0.00350 1.98103 A35 1.59775 0.00024 0.00000 0.00492 0.00481 1.60256 A36 1.76976 -0.00016 0.00000 -0.01334 -0.01336 1.75639 A37 1.88914 -0.00003 0.00000 0.00042 0.00067 1.88981 A38 1.94277 0.00044 0.00000 0.00435 0.00406 1.94682 A39 1.96753 -0.00040 0.00000 -0.00931 -0.00923 1.95830 A40 1.88563 -0.00014 0.00000 0.00212 0.00211 1.88774 A41 1.87788 0.00012 0.00000 0.00334 0.00315 1.88103 A42 1.89808 0.00000 0.00000 -0.00049 -0.00035 1.89774 A43 1.18475 0.00041 0.00000 0.04804 0.04812 1.23288 A44 2.06465 0.00330 0.00000 0.01994 0.01994 2.08459 A45 1.95276 0.00084 0.00000 0.00627 0.00627 1.95903 A46 1.89634 -0.00071 0.00000 -0.00489 -0.00489 1.89145 A47 1.94071 0.00025 0.00000 0.00053 0.00054 1.94125 A48 1.88630 0.00011 0.00000 0.00008 0.00009 1.88639 A49 1.90137 -0.00098 0.00000 -0.00730 -0.00730 1.89407 A50 1.88433 0.00047 0.00000 0.00537 0.00537 1.88970 A51 1.97339 -0.00007 0.00000 -0.00305 -0.00304 1.97035 A52 1.91949 0.00014 0.00000 0.00511 0.00511 1.92460 A53 1.91515 0.00057 0.00000 0.00303 0.00302 1.91817 A54 1.88636 -0.00020 0.00000 -0.00399 -0.00398 1.88238 A55 1.88745 -0.00030 0.00000 -0.00044 -0.00044 1.88702 A56 1.87932 -0.00017 0.00000 -0.00076 -0.00078 1.87854 A57 1.91528 -0.00019 0.00000 0.00085 0.00085 1.91614 A58 1.97022 0.00012 0.00000 0.00105 0.00105 1.97127 A59 1.92136 -0.00023 0.00000 -0.00449 -0.00449 1.91687 A60 1.88814 0.00006 0.00000 0.00064 0.00063 1.88877 A61 1.87881 0.00015 0.00000 0.00032 0.00032 1.87913 A62 1.88744 0.00010 0.00000 0.00169 0.00169 1.88913 A63 1.91048 -0.00004 0.00000 0.00319 0.00319 1.91367 A64 1.92691 0.00017 0.00000 -0.00127 -0.00127 1.92564 A65 1.97615 -0.00005 0.00000 -0.00187 -0.00187 1.97428 A66 1.87607 0.00003 0.00000 0.00154 0.00154 1.87761 A67 1.89101 -0.00009 0.00000 -0.00251 -0.00251 1.88850 A68 1.88018 -0.00003 0.00000 0.00102 0.00102 1.88120 A69 0.72169 0.00018 0.00000 0.01716 0.01695 0.73863 A70 2.93200 -0.00189 0.00000 -0.02754 -0.02751 2.90449 A71 2.89913 0.00015 0.00000 0.02611 0.02612 2.92524 D1 3.03333 -0.00010 0.00000 0.05277 0.05276 3.08609 D2 -1.12242 -0.00003 0.00000 0.05566 0.05565 -1.06677 D3 0.89339 -0.00003 0.00000 0.05673 0.05671 0.95010 D4 -1.14954 0.00059 0.00000 0.07112 0.07114 -1.07840 D5 0.97789 0.00067 0.00000 0.07401 0.07403 1.05192 D6 2.99370 0.00066 0.00000 0.07508 0.07509 3.06879 D7 0.89442 0.00011 0.00000 0.06167 0.06167 0.95609 D8 3.02185 0.00019 0.00000 0.06456 0.06456 3.08641 D9 -1.24552 0.00018 0.00000 0.06562 0.06562 -1.17990 D10 -1.20486 0.00019 0.00000 0.07603 0.07606 -1.12880 D11 0.82068 0.00025 0.00000 0.07630 0.07631 0.89699 D12 2.93602 0.00056 0.00000 0.08808 0.08810 3.02412 D13 2.95285 -0.00022 0.00000 0.05920 0.05919 3.01204 D14 -1.30479 -0.00016 0.00000 0.05947 0.05944 -1.24536 D15 0.81054 0.00015 0.00000 0.07125 0.07123 0.88177 D16 0.93206 0.00007 0.00000 0.06832 0.06833 1.00039 D17 2.95760 0.00013 0.00000 0.06859 0.06858 3.02618 D18 -1.21025 0.00044 0.00000 0.08037 0.08037 -1.12988 D19 3.06108 0.00021 0.00000 0.05225 0.05225 3.11332 D20 -1.12266 0.00021 0.00000 0.05124 0.05124 -1.07142 D21 0.96504 0.00017 0.00000 0.05025 0.05025 1.01529 D22 0.93616 0.00016 0.00000 0.04824 0.04824 0.98439 D23 3.03560 0.00015 0.00000 0.04723 0.04723 3.08283 D24 -1.15987 0.00012 0.00000 0.04624 0.04624 -1.11364 D25 -1.08056 0.00011 0.00000 0.04747 0.04747 -1.03309 D26 1.01888 0.00010 0.00000 0.04646 0.04646 1.06535 D27 3.10659 0.00007 0.00000 0.04547 0.04547 -3.13113 D28 3.12741 -0.00060 0.00000 -0.00459 -0.00460 3.12281 D29 0.86168 -0.00040 0.00000 -0.00323 -0.00320 0.85848 D30 -1.04208 -0.00024 0.00000 -0.00758 -0.00760 -1.04969 D31 0.97803 -0.00010 0.00000 0.00814 0.00812 0.98615 D32 -1.28770 0.00011 0.00000 0.00950 0.00952 -1.27817 D33 3.09172 0.00026 0.00000 0.00515 0.00512 3.09684 D34 -1.05591 -0.00011 0.00000 0.00877 0.00877 -1.04714 D35 2.96155 0.00009 0.00000 0.01014 0.01017 2.97172 D36 1.05778 0.00025 0.00000 0.00578 0.00577 1.06355 D37 -2.97126 0.00002 0.00000 0.00404 0.00406 -2.96720 D38 0.85307 -0.00020 0.00000 -0.01064 -0.01071 0.84236 D39 -1.20140 0.00006 0.00000 0.00920 0.00919 -1.19222 D40 -0.70283 -0.00024 0.00000 0.00083 0.00090 -0.70194 D41 3.12150 -0.00046 0.00000 -0.01385 -0.01387 3.10763 D42 1.06702 -0.00019 0.00000 0.00599 0.00602 1.07305 D43 1.19590 0.00030 0.00000 0.01367 0.01370 1.20960 D44 -1.26295 0.00008 0.00000 -0.00101 -0.00107 -1.26402 D45 2.96576 0.00034 0.00000 0.01883 0.01883 2.98459 D46 -1.49058 -0.00086 0.00000 -0.08921 -0.08938 -1.57996 D47 0.82438 -0.00048 0.00000 -0.10208 -0.10213 0.72224 D48 2.82602 -0.00027 0.00000 -0.08724 -0.08701 2.73900 D49 1.22367 0.00003 0.00000 -0.05313 -0.05305 1.17062 D50 -2.98972 0.00010 0.00000 -0.04772 -0.04764 -3.03736 D51 -0.85136 0.00015 0.00000 -0.05191 -0.05181 -0.90317 D52 -1.24153 -0.00020 0.00000 -0.06764 -0.06755 -1.30908 D53 0.82826 -0.00013 0.00000 -0.06222 -0.06214 0.76612 D54 2.96662 -0.00009 0.00000 -0.06641 -0.06631 2.90031 D55 -2.92938 -0.00036 0.00000 -0.06786 -0.06766 -2.99705 D56 -0.85959 -0.00029 0.00000 -0.06245 -0.06225 -0.92184 D57 1.27877 -0.00025 0.00000 -0.06663 -0.06642 1.21235 D58 1.79388 0.00023 0.00000 0.00096 0.00141 1.79529 D59 -2.45291 0.00016 0.00000 0.00558 0.00599 -2.44692 D60 -0.46058 0.00007 0.00000 0.00845 0.00907 -0.45152 D61 -0.81985 0.00017 0.00000 0.01604 0.01667 -0.80319 D62 -2.90144 0.00036 0.00000 0.01890 0.01929 -2.88214 D63 1.34337 0.00046 0.00000 0.01485 0.01527 1.35865 D64 0.70388 0.00025 0.00000 -0.02594 -0.02566 0.67822 D65 0.98482 -0.00071 0.00000 -0.00124 -0.00124 0.98358 D66 3.06602 -0.00051 0.00000 -0.00048 -0.00048 3.06553 D67 -1.14569 -0.00023 0.00000 0.00336 0.00336 -1.14233 D68 -3.09643 -0.00035 0.00000 -0.06382 -0.06382 3.12294 D69 -0.98609 -0.00055 0.00000 -0.06735 -0.06735 -1.05344 D70 1.07812 -0.00033 0.00000 -0.06337 -0.06336 1.01476 D71 1.09965 -0.00006 0.00000 -0.06162 -0.06161 1.03803 D72 -3.07320 -0.00026 0.00000 -0.06514 -0.06515 -3.13835 D73 -1.00899 -0.00004 0.00000 -0.06116 -0.06115 -1.07015 D74 -0.94354 -0.00015 0.00000 -0.06408 -0.06409 -1.00763 D75 1.16680 -0.00035 0.00000 -0.06761 -0.06762 1.09918 D76 -3.05218 -0.00012 0.00000 -0.06362 -0.06362 -3.11581 D77 0.97317 0.00003 0.00000 0.03897 0.03897 1.01214 D78 3.08066 0.00005 0.00000 0.04109 0.04109 3.12174 D79 -1.09163 0.00010 0.00000 0.04078 0.04077 -1.05085 D80 3.09552 0.00070 0.00000 0.04371 0.04371 3.13923 D81 -1.08017 0.00073 0.00000 0.04583 0.04583 -1.03434 D82 1.03073 0.00077 0.00000 0.04551 0.04551 1.07624 D83 -1.13349 -0.00014 0.00000 0.03802 0.03802 -1.09547 D84 0.97400 -0.00012 0.00000 0.04014 0.04014 1.01414 D85 3.08490 -0.00007 0.00000 0.03982 0.03983 3.12473 D86 -0.93464 0.00014 0.00000 -0.02391 -0.02391 -0.95855 D87 1.12722 0.00025 0.00000 -0.02084 -0.02084 1.10638 D88 -3.04635 0.00031 0.00000 -0.02173 -0.02173 -3.06808 D89 -3.09469 -0.00042 0.00000 -0.02712 -0.02712 -3.12181 D90 -1.03284 -0.00031 0.00000 -0.02404 -0.02405 -1.05688 D91 1.07678 -0.00025 0.00000 -0.02493 -0.02494 1.05184 D92 1.14405 -0.00028 0.00000 -0.02623 -0.02623 1.11782 D93 -3.07728 -0.00017 0.00000 -0.02316 -0.02315 -3.10043 D94 -0.96767 -0.00012 0.00000 -0.02405 -0.02404 -0.99171 Item Value Threshold Converged? Maximum Force 0.003296 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.419142 0.001800 NO RMS Displacement 0.102319 0.001200 NO Predicted change in Energy=-7.249719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221768 -0.104107 -0.239693 2 6 0 0.624742 -0.073500 1.239566 3 6 0 2.137378 -0.186595 1.458645 4 1 0 2.396454 -0.133137 2.522941 5 1 0 2.523563 -1.136838 1.068764 6 1 0 2.671867 0.621782 0.943998 7 1 0 0.260377 0.859599 1.693713 8 1 0 0.116302 -0.889070 1.774929 9 6 0 -1.296365 -0.069131 -0.463484 10 1 0 -1.759662 -0.981300 -0.054491 11 1 0 -1.716359 0.773008 0.105231 12 6 0 -1.658725 0.065324 -1.943853 13 6 0 -3.051704 0.088192 -2.314824 14 1 0 -3.234983 0.013514 -3.384336 15 6 0 -4.032090 0.982635 -1.597392 16 1 0 -3.776702 2.028371 -1.826337 17 1 0 -5.056631 0.802059 -1.929121 18 1 0 -3.987322 0.858082 -0.512484 19 1 0 -1.107417 -0.666444 -2.549029 20 1 0 0.662018 0.747846 -0.773639 21 1 0 0.635625 -1.011365 -0.707182 22 1 0 -1.153073 1.140113 -2.341190 23 8 0 -0.169775 2.146373 -2.760025 24 6 0 -0.524661 3.485326 -2.762410 25 6 0 -1.025342 3.962923 -1.373116 26 1 0 -1.292368 5.029456 -1.358142 27 1 0 -1.911083 3.390096 -1.070667 28 1 0 -0.247171 3.795313 -0.617694 29 6 0 0.726933 4.322320 -3.137102 30 1 0 1.106419 4.004973 -4.116513 31 1 0 0.523281 5.402030 -3.180704 32 1 0 1.522648 4.152307 -2.400567 33 6 0 -1.633551 3.771234 -3.811494 34 1 0 -1.306286 3.421615 -4.798852 35 1 0 -2.551341 3.226682 -3.554401 36 1 0 -1.887316 4.838133 -3.891624 37 35 0 -4.032648 -2.043415 -1.921029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533470 0.000000 3 C 2.561390 1.532598 0.000000 4 H 3.515999 2.188509 1.096679 0.000000 5 H 2.841980 2.182976 1.097319 1.771498 0.000000 6 H 2.816208 2.182086 1.097275 1.771671 1.769267 7 H 2.160620 1.099857 2.161692 2.497192 3.081937 8 H 2.164715 1.100127 2.162928 2.515959 2.520905 9 C 1.534938 2.567304 3.936874 4.749710 4.252015 10 H 2.174817 2.860781 4.255357 4.963450 4.430791 11 H 2.155143 2.735698 4.195695 4.856094 4.748984 12 C 2.543447 3.920159 5.104004 6.036233 5.292691 13 C 3.880563 5.116257 6.421928 7.289402 6.635734 14 H 4.674585 6.023746 7.235798 8.162751 7.369821 15 C 4.595613 5.554262 6.983466 7.716752 7.387634 16 H 4.801319 5.761105 7.118534 7.854692 7.621909 17 H 5.615764 6.563930 8.013000 8.731777 8.378901 18 H 4.326275 5.020822 6.518332 7.137850 6.990827 19 H 2.723232 4.207780 5.178842 6.187601 5.147204 20 H 1.097608 2.174624 2.834248 3.827772 3.226737 21 H 1.101336 2.160912 2.761579 3.782262 2.595003 22 H 2.802599 4.177953 5.198651 6.154679 5.507262 23 O 3.401477 4.642825 5.344425 6.300113 5.717794 24 C 4.450313 5.477424 6.195705 7.039966 6.733050 25 C 4.402348 5.083463 5.936343 6.607999 6.675707 26 H 5.467816 6.038506 6.848696 7.437915 7.646854 27 H 4.177203 4.874841 5.964912 6.624353 6.688526 28 H 3.945664 4.379196 5.084570 5.681994 5.903153 29 C 5.314455 6.203942 6.590945 7.394220 7.121769 30 H 5.718118 6.749335 7.050851 7.929091 7.438656 31 H 6.249640 7.037791 7.440537 8.165685 8.050832 32 H 4.947598 5.649269 5.839305 6.585552 6.404150 33 C 5.587329 6.737586 7.593332 8.462276 8.073889 34 H 5.962517 7.239281 8.002142 8.941767 8.359196 35 H 5.456334 6.630296 7.665845 8.526614 8.134409 36 H 6.496966 7.534167 8.370868 9.176647 8.930934 37 Br 4.968688 5.963321 7.275933 8.045581 7.262551 6 7 8 9 10 6 H 0.000000 7 H 2.536516 0.000000 8 H 3.082861 1.756473 0.000000 9 C 4.266759 2.817709 2.770996 0.000000 10 H 4.817188 3.244331 2.621932 1.101803 0.000000 11 H 4.470227 2.537372 2.984802 1.099559 1.762096 12 C 5.234821 4.188759 4.229766 1.529991 2.162243 13 C 6.607867 5.256740 5.264730 2.556056 2.814656 14 H 7.348152 6.222538 6.218021 3.506629 3.775459 15 C 7.178573 5.410340 5.664361 3.142634 3.376612 16 H 7.158023 5.482224 6.052773 3.522634 4.033113 17 H 8.247242 6.434191 6.583247 4.128761 4.191016 18 H 6.820702 4.786465 5.012437 2.846642 2.924987 19 H 5.305069 4.711744 4.499296 2.177610 2.597552 20 H 2.646822 2.502324 3.077742 2.144507 3.061315 21 H 3.088665 3.066858 2.538804 2.163280 2.482803 22 H 5.068658 4.284503 4.761442 2.237986 3.177630 23 O 4.911120 4.655814 5.464573 3.384046 4.430574 24 C 5.670550 5.231420 6.335110 4.302877 5.367383 25 C 5.495598 4.548531 5.895369 4.142263 5.169462 26 H 6.359450 5.395604 6.843204 5.176487 6.168229 27 H 5.720653 4.331333 5.524398 3.565501 4.490506 28 H 4.585953 3.770759 5.272590 4.007308 5.041910 29 C 5.842271 5.961953 7.187454 5.525107 6.619216 30 H 6.285330 6.660922 7.722763 5.976312 7.041118 31 H 6.669360 6.668038 8.018844 6.374009 7.465382 32 H 4.997142 5.403553 6.695376 5.433200 6.529284 33 C 7.146354 6.509369 7.482549 5.106003 6.059501 34 H 7.526294 7.153444 7.988765 5.566042 6.488464 35 H 7.369057 6.407147 7.242754 4.689469 5.530211 36 H 7.870642 7.185910 8.302118 6.015198 6.971777 37 Br 7.762872 6.318537 5.675068 3.675524 3.127062 11 12 13 14 15 11 H 0.000000 12 C 2.168613 0.000000 13 C 2.847593 1.441712 0.000000 14 H 3.880738 2.135946 1.087669 0.000000 15 C 2.881922 2.567948 1.508606 2.183517 0.000000 16 H 3.090615 2.890189 2.128035 2.603933 1.100546 17 H 3.911119 3.476890 2.162893 2.461272 1.091942 18 H 2.355012 2.845988 2.171760 3.086559 1.092951 19 H 3.080248 1.098027 2.098709 2.384663 3.489812 20 H 2.535689 2.687207 4.074570 4.747799 4.771618 21 H 3.061998 2.820045 4.170124 4.816548 5.153258 22 H 2.537131 1.252490 2.170722 2.586837 2.977713 23 O 3.533801 2.685866 3.569289 3.786073 4.198033 24 C 4.123127 3.694936 4.257558 4.448159 4.463495 25 C 3.583095 3.989761 4.472862 4.952307 4.239452 26 H 4.520904 5.011973 5.331659 5.747946 4.892859 27 H 2.875727 3.446774 3.708303 4.301986 3.251458 28 H 3.437363 4.202856 4.948576 5.557277 4.816283 29 C 5.392589 5.023666 5.734289 5.858644 6.014358 30 H 6.019700 5.280843 5.989761 5.942693 6.471845 31 H 6.102557 5.896726 6.462749 6.572831 6.541356 32 H 5.309412 5.199341 6.119565 6.382198 6.445698 33 C 4.933249 4.149998 4.220897 4.107007 4.293195 34 H 5.588677 4.420399 4.508723 4.163638 4.860862 35 H 4.484486 3.658527 3.411309 3.289489 3.325395 36 H 5.703447 5.160017 5.138485 5.034927 4.972768 37 Br 4.171709 3.175344 2.379301 2.647356 3.043307 16 17 18 19 20 16 H 0.000000 17 H 1.775563 0.000000 18 H 1.772045 1.775788 0.000000 19 H 3.861268 4.258765 3.842597 0.000000 20 H 4.738159 5.834469 4.657973 2.878042 0.000000 21 H 5.473676 6.097821 4.990428 2.559212 1.760664 22 H 2.817358 3.939778 3.384771 1.819046 2.430153 23 O 3.727684 5.136044 4.613545 2.972479 2.567779 24 C 3.684390 5.332265 4.894343 4.197896 3.585695 25 C 3.393801 5.152814 4.376534 4.777085 3.680119 26 H 3.923982 5.689163 5.037685 5.822000 4.742726 27 H 2.430199 4.162854 3.321661 4.391691 3.700075 28 H 4.128013 5.814664 4.756797 4.937343 3.184022 29 C 5.221402 6.877577 6.412001 5.347750 4.285678 30 H 5.744279 7.281932 6.988429 5.401870 4.688408 31 H 5.630785 7.339047 6.936310 6.315422 5.241625 32 H 5.737940 7.398198 6.691528 5.491779 3.870134 33 C 3.401693 4.906812 4.991007 4.643664 4.862003 34 H 4.108520 5.400233 5.668563 4.670490 5.217816 35 H 2.433858 3.846662 4.114069 4.272250 4.919649 36 H 3.966101 5.494167 5.627558 5.719368 5.740329 37 Br 4.080920 3.024124 3.225638 3.293540 5.580997 21 22 23 24 25 21 H 0.000000 22 H 3.240105 0.000000 23 O 3.851512 1.467943 0.000000 24 C 5.078430 2.464214 1.385188 0.000000 25 C 5.286381 2.986928 2.440362 1.552069 0.000000 26 H 6.374357 4.014072 3.396713 2.223888 1.099554 27 H 5.098108 2.692811 2.726340 2.189344 1.097334 28 H 4.887893 3.292596 2.704548 2.184697 1.097409 29 C 5.861829 3.780785 2.383488 1.551592 2.512226 30 H 6.083488 4.057646 2.631183 2.182670 3.474536 31 H 6.874778 4.656058 3.355085 2.224164 2.781481 32 H 5.506167 4.029432 2.649014 2.183407 2.753866 33 C 6.136706 3.052122 2.426603 1.553049 2.520387 34 H 6.337515 3.356908 2.659834 2.182222 3.479599 35 H 6.018675 2.789410 2.733123 2.191251 2.762015 36 H 7.121975 4.076556 3.387630 2.227564 2.802119 37 Br 4.932679 4.313158 5.760210 6.601581 6.739450 26 27 28 29 30 26 H 0.000000 27 H 1.775654 0.000000 28 H 1.778710 1.771436 0.000000 29 C 2.782502 3.478264 2.752096 0.000000 30 H 3.796361 4.331347 3.757379 1.097253 0.000000 31 H 2.599447 3.798191 3.121563 1.099613 1.779763 32 H 3.127356 3.760333 2.537389 1.097520 1.771842 33 C 2.778212 2.781083 3.481809 2.516026 2.766787 34 H 3.797871 3.777054 4.329372 2.776087 2.574304 35 H 3.107822 2.570130 3.775816 3.481615 3.781655 36 H 2.609424 3.170989 3.807383 2.769416 3.115635 37 Br 7.606015 5.894675 7.079496 8.040834 8.234874 31 32 33 34 35 31 H 0.000000 32 H 1.780212 0.000000 33 C 2.776566 3.478150 0.000000 34 H 3.144481 3.780020 1.097365 0.000000 35 H 3.784850 4.334225 1.097712 1.771107 0.000000 36 H 2.575726 3.784371 1.099587 1.779657 1.775224 37 Br 8.819178 8.335360 6.568078 6.751405 5.712801 36 37 36 H 0.000000 37 Br 7.472709 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558745 2.318976 -0.322575 2 6 0 -0.783757 3.555004 0.556705 3 6 0 -1.641641 4.631137 -0.117706 4 1 0 -1.808464 5.488761 0.545132 5 1 0 -1.161991 5.004213 -1.031412 6 1 0 -2.623794 4.232207 -0.400980 7 1 0 -1.261574 3.246236 1.498001 8 1 0 0.188294 3.986407 0.838284 9 6 0 0.363019 1.270725 0.315825 10 1 0 1.377030 1.683883 0.438517 11 1 0 -0.005109 1.048377 1.327790 12 6 0 0.434380 -0.015022 -0.510393 13 6 0 1.281406 -1.086576 -0.049032 14 1 0 1.416727 -1.894570 -0.764474 15 6 0 1.231224 -1.554267 1.384369 16 1 0 0.251086 -2.022801 1.560457 17 1 0 2.005205 -2.296168 1.591427 18 1 0 1.338265 -0.728430 2.092238 19 1 0 0.632845 0.209864 -1.566660 20 1 0 -1.515983 1.833082 -0.551364 21 1 0 -0.132639 2.635895 -1.287427 22 1 0 -0.732030 -0.467050 -0.572763 23 8 0 -2.147115 -0.627143 -0.928798 24 6 0 -2.961932 -1.422218 -0.139702 25 6 0 -2.967244 -0.967574 1.344275 26 1 0 -3.625546 -1.580229 1.976977 27 1 0 -1.953941 -1.021245 1.761982 28 1 0 -3.300809 0.075569 1.414227 29 6 0 -4.413276 -1.322293 -0.679199 30 1 0 -4.441250 -1.635940 -1.730297 31 1 0 -5.123829 -1.944269 -0.115808 32 1 0 -4.756708 -0.280909 -0.633118 33 6 0 -2.522128 -2.910545 -0.198154 34 1 0 -2.492443 -3.245722 -1.242656 35 1 0 -1.512170 -3.026346 0.216028 36 1 0 -3.192462 -3.581007 0.358824 37 35 0 3.566868 -0.448193 -0.222829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5052539 0.2626703 0.1873448 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.9360719933 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999928 -0.005916 -0.002162 0.010221 Ang= -1.38 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= 21083403. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 922. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1844 941. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 2648 2367. Error on total polarization charges = 0.01026 SCF Done: E(RB3LYP) = -3080.64338754 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0068 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 -0.000041726 0.000022576 0.000041989 2 6 -0.000013908 -0.000095913 -0.000061569 3 6 0.000005453 0.000104329 -0.000025063 4 1 -0.000004539 -0.000078943 -0.000003192 5 1 0.000011375 0.000013339 -0.000061225 6 1 0.000000661 0.000023891 0.000039237 7 1 -0.000110410 -0.000033902 -0.000027178 8 1 0.000109605 -0.000066809 0.000013669 9 6 0.000079584 -0.000038621 0.000017950 10 1 0.000025751 0.000021673 0.000092174 11 1 0.000044971 0.000105742 -0.000114662 12 6 -0.000085887 0.000093316 -0.000089444 13 6 -0.000403638 0.000362655 0.000380658 14 1 -0.000096843 -0.000115293 0.000022955 15 6 0.000425888 -0.000317893 -0.000277391 16 1 0.000081587 0.000017294 0.000100300 17 1 -0.000005234 0.000120988 -0.000089964 18 1 -0.000090734 -0.000208534 -0.000076593 19 1 -0.000070811 0.000005542 -0.000044077 20 1 0.000195362 -0.000238678 0.000091500 21 1 -0.000117941 -0.000029122 -0.000099420 22 1 0.000078531 -0.000059734 -0.000008410 23 8 -0.000163233 0.000359598 0.000300860 24 6 -0.000101414 0.000003827 -0.000111590 25 6 -0.000008554 -0.000003333 -0.000004503 26 1 0.000116725 0.000032502 0.000030357 27 1 -0.000073645 0.000054208 -0.000052968 28 1 0.000053583 -0.000098022 0.000139104 29 6 -0.000053873 0.000036703 -0.000033854 30 1 -0.000010120 0.000034749 -0.000042332 31 1 0.000016985 0.000015426 0.000090439 32 1 0.000026952 -0.000052521 -0.000035349 33 6 0.000052486 -0.000139892 -0.000094819 34 1 0.000107211 0.000076517 -0.000081874 35 1 0.000011892 -0.000034892 -0.000016795 36 1 -0.000031249 -0.000001865 0.000043353 37 35 0.000039156 0.000109089 0.000047724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425888 RMS 0.000121173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543801 RMS 0.000089833 Search for a saddle point. Step number 88 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 20 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 42 43 46 47 48 49 50 51 52 55 57 58 60 61 62 63 64 66 67 68 69 70 71 72 73 74 75 76 78 79 80 81 82 85 86 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 --- -0.02876 0.00162 0.00167 0.00235 0.00266 Eigenvalues --- 0.00305 0.00424 0.00447 0.00585 0.00885 Eigenvalues --- 0.01075 0.01432 0.02011 0.02582 0.02876 Eigenvalues --- 0.03381 0.03473 0.03691 0.03875 0.03989 Eigenvalues --- 0.04028 0.04163 0.04214 0.04484 0.04580 Eigenvalues --- 0.04592 0.04608 0.04717 0.04725 0.04826 Eigenvalues --- 0.04873 0.04886 0.04932 0.05439 0.06005 Eigenvalues --- 0.06385 0.06688 0.06923 0.07100 0.07338 Eigenvalues --- 0.07533 0.07620 0.07776 0.08863 0.09849 Eigenvalues --- 0.10174 0.11509 0.11605 0.11796 0.11993 Eigenvalues --- 0.12083 0.12331 0.12495 0.12613 0.12915 Eigenvalues --- 0.13359 0.13613 0.13649 0.14326 0.14483 Eigenvalues --- 0.14601 0.15064 0.16131 0.16398 0.17498 Eigenvalues --- 0.17688 0.18213 0.18979 0.20280 0.22191 Eigenvalues --- 0.22963 0.24344 0.24613 0.25775 0.27909 Eigenvalues --- 0.28467 0.29583 0.31416 0.31949 0.32308 Eigenvalues --- 0.32466 0.32512 0.32696 0.32761 0.32910 Eigenvalues --- 0.32998 0.33065 0.33166 0.33274 0.33332 Eigenvalues --- 0.33452 0.33516 0.33588 0.33668 0.33866 Eigenvalues --- 0.33897 0.33997 0.34080 0.34266 0.34320 Eigenvalues --- 0.34482 0.38274 0.44027 0.60547 1.42695 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 A71 1 0.69763 -0.39808 -0.39465 0.11167 0.10675 R14 D40 D38 D53 D42 1 0.10453 -0.10167 0.09790 0.09107 -0.08954 RFO step: Lambda0=5.889719341D-07 Lambda=-1.73882172D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05165252 RMS(Int)= 0.00092678 Iteration 2 RMS(Cart)= 0.00131018 RMS(Int)= 0.00005020 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00005019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89784 -0.00004 0.00000 -0.00059 -0.00059 2.89725 R2 2.90061 0.00004 0.00000 -0.00078 -0.00078 2.89984 R3 2.07418 -0.00015 0.00000 -0.00022 -0.00022 2.07396 R4 2.08122 0.00001 0.00000 0.00011 0.00011 2.08134 R5 2.89619 -0.00000 0.00000 -0.00008 -0.00008 2.89611 R6 2.07843 0.00001 0.00000 0.00017 0.00017 2.07860 R7 2.07894 -0.00000 0.00000 -0.00008 -0.00008 2.07885 R8 2.07242 0.00001 0.00000 0.00003 0.00003 2.07245 R9 2.07363 -0.00001 0.00000 0.00006 0.00006 2.07369 R10 2.07355 0.00001 0.00000 -0.00008 -0.00008 2.07347 R11 2.08211 0.00000 0.00000 0.00012 0.00012 2.08223 R12 2.07787 0.00001 0.00000 0.00009 0.00009 2.07795 R13 2.89126 0.00010 0.00000 0.00050 0.00050 2.89176 R14 2.72444 -0.00001 0.00000 -0.00131 -0.00131 2.72313 R15 2.07497 -0.00001 0.00000 -0.00017 -0.00017 2.07480 R16 2.36686 0.00012 0.00000 0.00495 0.00495 2.37181 R17 2.05540 -0.00000 0.00000 -0.00002 -0.00002 2.05538 R18 2.85085 -0.00054 0.00000 0.00019 0.00012 2.85097 R19 4.49623 0.00002 0.00000 0.00147 0.00159 4.49782 R20 2.07973 0.00001 0.00000 -0.00021 -0.00021 2.07952 R21 2.06347 0.00001 0.00000 0.00032 0.00032 2.06379 R22 2.06538 -0.00002 0.00000 -0.00013 0.00001 2.06539 R23 6.09557 -0.00017 0.00000 -0.07606 -0.07617 6.01940 R24 2.77401 0.00007 0.00000 -0.00860 -0.00860 2.76541 R25 2.61763 -0.00016 0.00000 -0.00027 -0.00027 2.61736 R26 2.93298 0.00003 0.00000 -0.00033 -0.00033 2.93266 R27 2.93208 -0.00000 0.00000 -0.00032 -0.00032 2.93176 R28 2.93484 0.00001 0.00000 -0.00050 -0.00050 2.93434 R29 2.07786 0.00000 0.00000 -0.00009 -0.00009 2.07777 R30 2.07366 0.00002 0.00000 -0.00008 -0.00008 2.07358 R31 2.07380 0.00014 0.00000 0.00037 0.00037 2.07417 R32 2.07351 0.00003 0.00000 0.00007 0.00007 2.07358 R33 2.07797 0.00001 0.00000 -0.00003 -0.00003 2.07793 R34 2.07401 -0.00001 0.00000 -0.00007 -0.00007 2.07394 R35 2.07372 0.00010 0.00000 0.00056 0.00056 2.07428 R36 2.07438 0.00001 0.00000 -0.00001 -0.00001 2.07436 R37 2.07792 -0.00001 0.00000 0.00008 0.00008 2.07800 A1 1.98242 -0.00011 0.00000 -0.00071 -0.00071 1.98171 A2 1.92663 -0.00004 0.00000 -0.00030 -0.00030 1.92633 A3 1.90410 0.00009 0.00000 0.00071 0.00071 1.90480 A4 1.88399 0.00013 0.00000 0.00153 0.00153 1.88551 A5 1.90556 -0.00000 0.00000 -0.00020 -0.00020 1.90536 A6 1.85688 -0.00006 0.00000 -0.00106 -0.00106 1.85581 A7 1.97772 0.00005 0.00000 0.00052 0.00052 1.97824 A8 1.90519 -0.00003 0.00000 -0.00043 -0.00043 1.90476 A9 1.91048 -0.00001 0.00000 0.00025 0.00025 1.91073 A10 1.90768 -0.00003 0.00000 -0.00060 -0.00060 1.90708 A11 1.90909 -0.00000 0.00000 0.00031 0.00031 1.90940 A12 1.84928 0.00001 0.00000 -0.00010 -0.00010 1.84917 A13 1.94796 -0.00001 0.00000 -0.00044 -0.00044 1.94752 A14 1.93956 0.00002 0.00000 0.00028 0.00028 1.93984 A15 1.93837 -0.00000 0.00000 0.00012 0.00012 1.93849 A16 1.87956 -0.00000 0.00000 -0.00023 -0.00023 1.87933 A17 1.87988 -0.00000 0.00000 0.00019 0.00019 1.88007 A18 1.87538 -0.00000 0.00000 0.00009 0.00009 1.87547 A19 1.92080 -0.00016 0.00000 -0.00075 -0.00075 1.92005 A20 1.89634 0.00001 0.00000 -0.00076 -0.00075 1.89559 A21 1.95769 0.00018 0.00000 0.00214 0.00214 1.95983 A22 1.85611 0.00005 0.00000 0.00082 0.00082 1.85693 A23 1.90957 0.00002 0.00000 0.00033 0.00033 1.90990 A24 1.92056 -0.00012 0.00000 -0.00187 -0.00187 1.91869 A25 2.07053 0.00010 0.00000 0.00016 0.00016 2.07069 A26 1.93456 -0.00006 0.00000 0.00132 0.00132 1.93588 A27 1.86162 0.00004 0.00000 -0.00338 -0.00338 1.85824 A28 1.93250 -0.00003 0.00000 -0.00017 -0.00017 1.93233 A29 1.87007 -0.00011 0.00000 0.00002 0.00002 1.87009 A30 1.76638 0.00006 0.00000 0.00214 0.00214 1.76852 A31 1.99845 0.00003 0.00000 0.00050 0.00048 1.99893 A32 2.11172 -0.00005 0.00000 0.00019 0.00007 2.11179 A33 1.91936 -0.00000 0.00000 0.00093 0.00105 1.92041 A34 1.98103 -0.00000 0.00000 0.00252 0.00264 1.98367 A35 1.60256 -0.00006 0.00000 0.00010 0.00005 1.60262 A36 1.75639 0.00009 0.00000 -0.00558 -0.00563 1.75076 A37 1.88981 -0.00001 0.00000 0.00178 0.00192 1.89173 A38 1.94682 0.00001 0.00000 0.00055 0.00042 1.94724 A39 1.95830 0.00003 0.00000 -0.00350 -0.00353 1.95477 A40 1.88774 -0.00000 0.00000 0.00052 0.00052 1.88826 A41 1.88103 -0.00002 0.00000 0.00153 0.00147 1.88249 A42 1.89774 -0.00001 0.00000 -0.00069 -0.00062 1.89712 A43 1.23288 0.00001 0.00000 0.02941 0.02940 1.26228 A44 2.08459 0.00033 0.00000 0.00210 0.00210 2.08669 A45 1.95903 -0.00006 0.00000 -0.00074 -0.00074 1.95829 A46 1.89145 0.00007 0.00000 0.00003 0.00003 1.89148 A47 1.94125 -0.00007 0.00000 -0.00262 -0.00262 1.93863 A48 1.88639 -0.00002 0.00000 -0.00091 -0.00091 1.88548 A49 1.89407 0.00019 0.00000 0.00357 0.00357 1.89764 A50 1.88970 -0.00011 0.00000 0.00074 0.00074 1.89043 A51 1.97035 -0.00003 0.00000 -0.00007 -0.00007 1.97028 A52 1.92460 -0.00003 0.00000 0.00218 0.00218 1.92678 A53 1.91817 0.00005 0.00000 -0.00230 -0.00230 1.91587 A54 1.88238 0.00002 0.00000 -0.00052 -0.00052 1.88186 A55 1.88702 -0.00001 0.00000 0.00104 0.00104 1.88805 A56 1.87854 0.00000 0.00000 -0.00033 -0.00033 1.87821 A57 1.91614 0.00001 0.00000 0.00011 0.00011 1.91625 A58 1.97127 -0.00001 0.00000 -0.00047 -0.00047 1.97080 A59 1.91687 0.00000 0.00000 0.00035 0.00035 1.91722 A60 1.88877 0.00001 0.00000 0.00050 0.00050 1.88928 A61 1.87913 -0.00001 0.00000 -0.00011 -0.00011 1.87901 A62 1.88913 0.00000 0.00000 -0.00037 -0.00037 1.88876 A63 1.91367 -0.00006 0.00000 0.00011 0.00011 1.91378 A64 1.92564 0.00001 0.00000 -0.00194 -0.00194 1.92370 A65 1.97428 0.00002 0.00000 0.00084 0.00084 1.97512 A66 1.87761 0.00004 0.00000 0.00051 0.00051 1.87813 A67 1.88850 -0.00000 0.00000 -0.00038 -0.00038 1.88812 A68 1.88120 -0.00000 0.00000 0.00088 0.00088 1.88208 A69 0.73863 -0.00007 0.00000 0.01040 0.01033 0.74896 A70 2.90449 -0.00008 0.00000 -0.00553 -0.00553 2.89896 A71 2.92524 0.00033 0.00000 0.00903 0.00903 2.93427 D1 3.08609 0.00010 0.00000 0.03927 0.03927 3.12536 D2 -1.06677 0.00007 0.00000 0.03854 0.03854 -1.02823 D3 0.95010 0.00007 0.00000 0.03832 0.03832 0.98841 D4 -1.07840 0.00016 0.00000 0.04053 0.04053 -1.03788 D5 1.05192 0.00014 0.00000 0.03980 0.03980 1.09172 D6 3.06879 0.00013 0.00000 0.03958 0.03958 3.10837 D7 0.95609 0.00012 0.00000 0.03949 0.03949 0.99558 D8 3.08641 0.00009 0.00000 0.03876 0.03876 3.12517 D9 -1.17990 0.00009 0.00000 0.03854 0.03854 -1.14137 D10 -1.12880 0.00003 0.00000 0.02930 0.02930 -1.09949 D11 0.89699 0.00002 0.00000 0.02944 0.02944 0.92643 D12 3.02412 -0.00001 0.00000 0.02795 0.02795 3.05206 D13 3.01204 0.00006 0.00000 0.02905 0.02905 3.04109 D14 -1.24536 0.00004 0.00000 0.02918 0.02918 -1.21617 D15 0.88177 0.00002 0.00000 0.02769 0.02769 0.90946 D16 1.00039 0.00007 0.00000 0.02959 0.02959 1.02998 D17 3.02618 0.00005 0.00000 0.02972 0.02972 3.05590 D18 -1.12988 0.00002 0.00000 0.02823 0.02823 -1.10165 D19 3.11332 0.00002 0.00000 0.02201 0.02201 3.13534 D20 -1.07142 0.00002 0.00000 0.02161 0.02161 -1.04981 D21 1.01529 0.00003 0.00000 0.02199 0.02199 1.03728 D22 0.98439 0.00004 0.00000 0.02265 0.02265 1.00704 D23 3.08283 0.00004 0.00000 0.02224 0.02224 3.10507 D24 -1.11364 0.00005 0.00000 0.02262 0.02262 -1.09102 D25 -1.03309 0.00005 0.00000 0.02293 0.02293 -1.01017 D26 1.06535 0.00005 0.00000 0.02252 0.02252 1.08787 D27 -3.13113 0.00005 0.00000 0.02290 0.02290 -3.10822 D28 3.12281 -0.00009 0.00000 0.00142 0.00142 3.12422 D29 0.85848 -0.00007 0.00000 0.00016 0.00016 0.85865 D30 -1.04969 -0.00013 0.00000 -0.00120 -0.00120 -1.05089 D31 0.98615 -0.00003 0.00000 0.00069 0.00069 0.98684 D32 -1.27817 -0.00001 0.00000 -0.00056 -0.00056 -1.27874 D33 3.09684 -0.00007 0.00000 -0.00193 -0.00193 3.09492 D34 -1.04714 -0.00003 0.00000 0.00059 0.00059 -1.04655 D35 2.97172 -0.00001 0.00000 -0.00067 -0.00067 2.97105 D36 1.06355 -0.00008 0.00000 -0.00203 -0.00203 1.06152 D37 -2.96720 0.00002 0.00000 0.00214 0.00215 -2.96505 D38 0.84236 0.00005 0.00000 -0.00369 -0.00373 0.83864 D39 -1.19222 -0.00003 0.00000 0.00299 0.00301 -1.18921 D40 -0.70194 -0.00001 0.00000 0.00407 0.00409 -0.69785 D41 3.10763 0.00002 0.00000 -0.00176 -0.00179 3.10583 D42 1.07305 -0.00006 0.00000 0.00492 0.00494 1.07799 D43 1.20960 -0.00001 0.00000 0.00650 0.00652 1.21612 D44 -1.26402 0.00002 0.00000 0.00067 0.00063 -1.26339 D45 2.98459 -0.00006 0.00000 0.00735 0.00737 2.99196 D46 -1.57996 -0.00024 0.00000 -0.04860 -0.04861 -1.62857 D47 0.72224 -0.00029 0.00000 -0.05512 -0.05513 0.66711 D48 2.73900 -0.00023 0.00000 -0.05062 -0.05060 2.68840 D49 1.17062 -0.00009 0.00000 -0.03997 -0.03994 1.13068 D50 -3.03736 -0.00010 0.00000 -0.03787 -0.03783 -3.07519 D51 -0.90317 -0.00008 0.00000 -0.04091 -0.04088 -0.94404 D52 -1.30908 -0.00008 0.00000 -0.04506 -0.04503 -1.35411 D53 0.76612 -0.00009 0.00000 -0.04296 -0.04292 0.72320 D54 2.90031 -0.00007 0.00000 -0.04600 -0.04597 2.85435 D55 -2.99705 -0.00005 0.00000 -0.04321 -0.04312 -3.04016 D56 -0.92184 -0.00006 0.00000 -0.04111 -0.04101 -0.96285 D57 1.21235 -0.00004 0.00000 -0.04415 -0.04405 1.16830 D58 1.79529 -0.00004 0.00000 0.00413 0.00431 1.79959 D59 -2.44692 -0.00003 0.00000 0.00491 0.00508 -2.44184 D60 -0.45152 -0.00003 0.00000 0.00685 0.00713 -0.44439 D61 -0.80319 0.00000 0.00000 0.01350 0.01380 -0.78939 D62 -2.88214 0.00001 0.00000 0.01239 0.01258 -2.86956 D63 1.35865 0.00003 0.00000 0.01131 0.01150 1.37015 D64 0.67822 -0.00010 0.00000 -0.01876 -0.01866 0.65956 D65 0.98358 -0.00015 0.00000 -0.00611 -0.00611 0.97748 D66 3.06553 -0.00017 0.00000 -0.00767 -0.00767 3.05786 D67 -1.14233 -0.00030 0.00000 -0.00830 -0.00830 -1.15063 D68 3.12294 -0.00005 0.00000 -0.03047 -0.03047 3.09247 D69 -1.05344 -0.00007 0.00000 -0.02963 -0.02963 -1.08307 D70 1.01476 -0.00005 0.00000 -0.03012 -0.03012 0.98464 D71 1.03803 -0.00009 0.00000 -0.02946 -0.02946 1.00857 D72 -3.13835 -0.00010 0.00000 -0.02863 -0.02863 3.11621 D73 -1.07015 -0.00009 0.00000 -0.02912 -0.02912 -1.09926 D74 -1.00763 -0.00005 0.00000 -0.03176 -0.03176 -1.03939 D75 1.09918 -0.00006 0.00000 -0.03093 -0.03093 1.06825 D76 -3.11581 -0.00005 0.00000 -0.03142 -0.03142 3.13596 D77 1.01214 0.00002 0.00000 -0.00484 -0.00484 1.00730 D78 3.12174 0.00003 0.00000 -0.00443 -0.00443 3.11731 D79 -1.05085 0.00002 0.00000 -0.00498 -0.00498 -1.05583 D80 3.13923 -0.00003 0.00000 -0.00625 -0.00625 3.13298 D81 -1.03434 -0.00002 0.00000 -0.00585 -0.00585 -1.04019 D82 1.07624 -0.00002 0.00000 -0.00639 -0.00639 1.06985 D83 -1.09547 0.00012 0.00000 -0.00213 -0.00213 -1.09760 D84 1.01414 0.00013 0.00000 -0.00173 -0.00173 1.01241 D85 3.12473 0.00013 0.00000 -0.00227 -0.00227 3.12246 D86 -0.95855 -0.00005 0.00000 -0.02294 -0.02294 -0.98149 D87 1.10638 -0.00004 0.00000 -0.02341 -0.02342 1.08296 D88 -3.06808 -0.00002 0.00000 -0.02310 -0.02310 -3.09118 D89 -3.12181 -0.00006 0.00000 -0.02273 -0.02273 3.13864 D90 -1.05688 -0.00005 0.00000 -0.02321 -0.02321 -1.08009 D91 1.05184 -0.00003 0.00000 -0.02290 -0.02289 1.02895 D92 1.11782 -0.00008 0.00000 -0.02399 -0.02399 1.09383 D93 -3.10043 -0.00006 0.00000 -0.02446 -0.02447 -3.12490 D94 -0.99171 -0.00004 0.00000 -0.02415 -0.02415 -1.01586 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.198366 0.001800 NO RMS Displacement 0.051677 0.001200 NO Predicted change in Energy=-9.284239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229570 -0.112729 -0.239026 2 6 0 0.639236 -0.127203 1.238314 3 6 0 2.155911 -0.196091 1.447302 4 1 0 2.416689 -0.198556 2.512537 5 1 0 2.576345 -1.105279 0.999209 6 1 0 2.657458 0.662099 0.982677 7 1 0 0.245601 0.774304 1.730474 8 1 0 0.161711 -0.980088 1.743029 9 6 0 -1.289189 -0.066625 -0.453545 10 1 0 -1.755877 -0.976036 -0.042099 11 1 0 -1.698866 0.778437 0.118441 12 6 0 -1.662709 0.073415 -1.930891 13 6 0 -3.057742 0.108378 -2.290334 14 1 0 -3.250894 0.034988 -3.358186 15 6 0 -4.025896 1.006077 -1.560337 16 1 0 -3.741223 2.051765 -1.751277 17 1 0 -5.049918 0.861970 -1.911499 18 1 0 -3.999894 0.843562 -0.479844 19 1 0 -1.122195 -0.660383 -2.543145 20 1 0 0.671191 0.752665 -0.749468 21 1 0 0.637997 -1.006887 -0.735757 22 1 0 -1.151488 1.149170 -2.326746 23 8 0 -0.167913 2.154827 -2.730173 24 6 0 -0.533044 3.490291 -2.769813 25 6 0 -1.091392 3.986200 -1.409409 26 1 0 -1.338870 5.057484 -1.413653 27 1 0 -2.000940 3.432437 -1.144603 28 1 0 -0.352142 3.808681 -0.617746 29 6 0 0.725885 4.331663 -3.107599 30 1 0 1.150432 3.998056 -4.062855 31 1 0 0.514169 5.408108 -3.182121 32 1 0 1.490566 4.185116 -2.334132 33 6 0 -1.599625 3.745152 -3.869174 34 1 0 -1.218577 3.402194 -4.839764 35 1 0 -2.512712 3.176240 -3.651071 36 1 0 -1.877741 4.804733 -3.964728 37 35 0 -4.057113 -2.013729 -1.886596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533157 0.000000 3 C 2.561531 1.532555 0.000000 4 H 3.515957 2.188167 1.096693 0.000000 5 H 2.832972 2.183162 1.097349 1.771383 0.000000 6 H 2.826227 2.182102 1.097231 1.771770 1.769316 7 H 2.160096 1.099947 2.161281 2.504337 3.082198 8 H 2.164591 1.100082 2.163086 2.507561 2.529704 9 C 1.534527 2.566102 3.936838 4.748534 4.258127 10 H 2.173955 2.845443 4.257783 4.953882 4.457485 11 H 2.154258 2.746093 4.192241 4.860454 4.754111 12 C 2.545148 3.922125 5.105554 6.038171 5.286245 13 C 3.881130 5.116102 6.422211 7.289113 6.636037 14 H 4.675961 6.023889 7.237379 8.163420 7.365040 15 C 4.594190 5.556999 6.978957 7.716628 7.389093 16 H 4.768557 5.733583 7.075305 7.820737 7.579166 17 H 5.623184 6.577710 8.020288 8.743400 8.396558 18 H 4.342908 5.041426 6.533659 7.156318 7.016587 19 H 2.726932 4.205515 5.185095 6.188449 5.140564 20 H 1.097492 2.174044 2.816084 3.819982 3.184249 21 H 1.101396 2.161204 2.779784 3.790588 2.603263 22 H 2.803264 4.188732 5.195388 6.161730 5.480990 23 O 3.391994 4.648445 5.327126 6.301158 5.662820 24 C 4.468582 5.524997 6.213208 7.086024 6.707689 25 C 4.462730 5.188987 6.016421 6.723130 6.721375 26 H 5.529093 6.150351 6.928103 7.559441 7.689633 27 H 4.285260 5.031885 6.096195 6.787800 6.792520 28 H 3.982371 4.463068 5.156836 5.789910 5.944542 29 C 5.312972 6.227035 6.579716 7.414017 7.060483 30 H 5.689307 6.736577 6.997405 7.902578 7.328147 31 H 6.262783 7.084882 7.452108 8.214828 8.010012 32 H 4.944801 5.664206 5.825538 6.600340 6.346523 33 C 5.604211 6.789261 7.609360 8.509397 8.041552 34 H 5.968133 7.269880 7.991372 8.957505 8.295321 35 H 5.475352 6.689813 7.691688 8.583607 8.115110 36 H 6.519437 7.598080 8.400515 9.242835 8.911105 37 Br 4.970306 5.948087 7.281508 8.034758 7.290810 6 7 8 9 10 6 H 0.000000 7 H 2.527616 0.000000 8 H 3.082802 1.756441 0.000000 9 C 4.262604 2.798693 2.786479 0.000000 10 H 4.817798 3.195562 2.619893 1.101869 0.000000 11 H 4.442747 2.525792 3.032069 1.099606 1.762725 12 C 5.243975 4.187898 4.235099 1.530255 2.162767 13 C 6.609290 5.246182 5.274244 2.555817 2.815203 14 H 7.358328 6.218241 6.220823 3.506501 3.775404 15 C 7.159083 5.397114 5.691496 3.140899 3.374434 16 H 7.095688 5.445113 6.052701 3.490581 4.003806 17 H 8.235281 6.427611 6.626449 4.138962 4.209944 18 H 6.818521 4.786912 5.058242 2.859555 2.922014 19 H 5.335369 4.710946 4.485746 2.178730 2.599312 20 H 2.637003 2.516288 3.078075 2.145203 3.062587 21 H 3.133170 3.067395 2.524272 2.162818 2.492538 22 H 5.069279 4.307368 4.777164 2.237409 3.178270 23 O 4.898593 4.687666 5.472283 3.372706 4.421502 24 C 5.679715 5.313705 6.390048 4.311439 5.374367 25 C 5.552080 4.686436 6.014328 4.168715 5.189880 26 H 6.405658 5.544521 6.976293 5.213518 6.201486 27 H 5.822437 4.514276 5.699636 3.636975 4.550847 28 H 4.638968 3.883154 5.363732 3.990366 5.019499 29 C 5.824692 6.024320 7.215372 5.518103 6.612723 30 H 6.233548 6.691334 7.711535 5.958229 7.025290 31 H 6.668120 6.758540 8.074056 6.377298 7.467941 32 H 4.977399 5.450192 6.713302 5.416728 6.513854 33 C 7.153211 6.602034 7.545000 5.127625 6.079518 34 H 7.512163 7.226179 8.027625 5.592550 6.517299 35 H 7.383981 6.506813 7.316004 4.715649 5.553276 36 H 7.887095 7.293029 8.378664 6.033650 6.987071 37 Br 7.776776 6.274526 5.660483 3.675086 3.126446 11 12 13 14 15 11 H 0.000000 12 C 2.167515 0.000000 13 C 2.845648 1.441020 0.000000 14 H 3.879231 2.135645 1.087659 0.000000 15 C 2.878399 2.567455 1.508669 2.185384 0.000000 16 H 3.047692 2.875126 2.129432 2.624874 1.100436 17 H 3.918824 3.477842 2.163373 2.452201 1.092109 18 H 2.378427 2.856763 2.169336 3.082149 1.092955 19 H 3.080064 1.097939 2.097915 2.383106 3.489196 20 H 2.524104 2.702634 4.085867 4.764789 4.773296 21 H 3.062346 2.808673 4.161611 4.804801 5.146247 22 H 2.532983 1.255108 2.172182 2.590902 2.978268 23 O 3.514665 2.684315 3.568266 3.793796 4.191918 24 C 4.129807 3.695264 4.247509 4.435314 4.453557 25 C 3.604593 3.988512 4.436221 4.906450 4.185119 26 H 4.559293 5.021290 5.311943 5.715112 4.863694 27 H 2.954699 3.466364 3.671362 4.243229 3.187555 28 H 3.396766 4.170630 4.879556 5.491223 4.715882 29 C 5.377004 5.022221 5.728865 5.859947 6.002747 30 H 5.997306 5.278432 5.998346 5.964406 6.481428 31 H 6.101237 5.896043 6.452982 6.563316 6.528419 32 H 5.271912 5.197291 6.108094 6.383862 6.413767 33 C 4.971148 4.152418 4.224331 4.093057 4.326668 34 H 5.630149 4.442924 4.553169 4.202792 4.937313 35 H 4.541037 3.648157 3.400064 3.240086 3.372017 36 H 5.737188 5.154426 5.123646 5.000391 4.982515 37 Br 4.168656 3.176681 2.380144 2.648171 3.037540 16 17 18 19 20 16 H 0.000000 17 H 1.775941 0.000000 18 H 1.772909 1.775535 0.000000 19 H 3.852546 4.259524 3.847104 0.000000 20 H 4.707513 5.838951 4.679743 2.903483 0.000000 21 H 5.437297 6.101424 4.999968 2.546565 1.759919 22 H 2.802244 3.930989 3.408498 1.822682 2.442781 23 O 3.706400 5.116217 4.633301 2.978430 2.567751 24 C 3.660490 5.295935 4.926275 4.198401 3.609234 25 C 3.298563 5.067823 4.381740 4.782995 3.741385 26 H 3.862595 5.623350 5.070522 5.832385 4.797182 27 H 2.302801 4.060997 3.337663 4.413535 3.804943 28 H 3.982150 5.694384 4.702877 4.926731 3.225492 29 C 5.195440 6.843195 6.434667 5.352993 4.286374 30 H 5.749759 7.273769 7.022440 5.401426 4.662699 31 H 5.605419 7.296637 6.965210 6.317639 5.255055 32 H 5.680011 7.348459 6.689508 5.508999 3.868366 33 C 3.455357 4.904055 5.066367 4.625477 4.883047 34 H 4.210244 5.450381 5.769855 4.667792 5.227021 35 H 2.526440 3.849593 4.208298 4.228559 4.942697 36 H 3.993841 5.461121 5.686724 5.697302 5.766646 37 Br 4.079993 3.042356 3.185332 3.297930 5.594895 21 22 23 24 25 21 H 0.000000 22 H 3.222124 0.000000 23 O 3.824085 1.463393 0.000000 24 C 5.072804 2.461632 1.385047 0.000000 25 C 5.326867 2.982257 2.439499 1.551895 0.000000 26 H 6.414371 4.017931 3.395554 2.223651 1.099506 27 H 5.180612 2.707829 2.739764 2.190747 1.097293 28 H 4.917723 3.260772 2.689149 2.183000 1.097603 29 C 5.842387 3.776576 2.383263 1.551421 2.511114 30 H 6.031718 4.053278 2.628986 2.182630 3.473715 31 H 6.866746 4.652380 3.354598 2.223663 2.782474 32 H 5.498961 4.024608 2.651315 2.183483 2.749762 33 C 6.116137 3.052710 2.424099 1.552785 2.523262 34 H 6.303153 3.375779 2.666495 2.182296 3.482037 35 H 5.993711 2.777729 2.718348 2.189596 2.775110 36 H 7.108455 4.071065 3.386685 2.227956 2.796069 37 Br 4.937835 4.317443 5.763190 6.594950 6.709870 26 27 28 29 30 26 H 0.000000 27 H 1.775247 0.000000 28 H 1.779497 1.771348 0.000000 29 C 2.767577 3.478151 2.763154 0.000000 30 H 3.786461 4.332120 3.763291 1.097291 0.000000 31 H 2.585377 3.792167 3.143991 1.099595 1.780104 32 H 3.100649 3.764588 2.546224 1.097482 1.771769 33 C 2.796389 2.771665 3.483106 2.516344 2.768445 34 H 3.806927 3.777198 4.329131 2.765003 2.563366 35 H 3.150083 2.570978 3.777447 3.481217 3.776715 36 H 2.619590 3.138707 3.810756 2.781606 3.135313 37 Br 7.590427 5.868486 7.016926 8.039398 8.245980 31 32 33 34 35 31 H 0.000000 32 H 1.779929 0.000000 33 C 2.775894 3.478391 0.000000 34 H 3.126321 3.772349 1.097663 0.000000 35 H 3.789876 4.333405 1.097706 1.771676 0.000000 36 H 2.588005 3.793187 1.099632 1.779691 1.775827 37 Br 8.812416 8.330829 6.567692 6.790487 5.695114 36 37 36 H 0.000000 37 Br 7.453840 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545600 2.332604 -0.324527 2 6 0 -0.725517 3.586531 0.539108 3 6 0 -1.620807 4.647624 -0.109938 4 1 0 -1.734838 5.528004 0.534006 5 1 0 -1.203413 4.986341 -1.066614 6 1 0 -2.623029 4.248761 -0.310873 7 1 0 -1.151879 3.296931 1.510824 8 1 0 0.259261 4.024486 0.759535 9 6 0 0.368383 1.276492 0.311111 10 1 0 1.385782 1.681930 0.432089 11 1 0 -0.000508 1.056655 1.323397 12 6 0 0.428300 -0.011244 -0.513404 13 6 0 1.266099 -1.088851 -0.051458 14 1 0 1.395985 -1.898192 -0.766369 15 6 0 1.216540 -1.551089 1.383799 16 1 0 0.218783 -1.972410 1.578552 17 1 0 1.958895 -2.327327 1.581452 18 1 0 1.375378 -0.727747 2.084819 19 1 0 0.626592 0.209051 -1.570580 20 1 0 -1.517637 1.864234 -0.525179 21 1 0 -0.134479 2.624532 -1.303726 22 1 0 -0.745236 -0.452793 -0.569471 23 8 0 -2.163291 -0.592135 -0.902974 24 6 0 -2.967828 -1.417757 -0.135234 25 6 0 -2.936490 -1.034061 1.368154 26 1 0 -3.609309 -1.650959 1.981070 27 1 0 -1.921235 -1.143760 1.769745 28 1 0 -3.229878 0.016636 1.489370 29 6 0 -4.429706 -1.279110 -0.635829 30 1 0 -4.483540 -1.535906 -1.701290 31 1 0 -5.132331 -1.925253 -0.090002 32 1 0 -4.763960 -0.239487 -0.526629 33 6 0 -2.541594 -2.903917 -0.279433 34 1 0 -2.561413 -3.192558 -1.338280 35 1 0 -1.514519 -3.040910 0.082934 36 1 0 -3.190184 -3.595916 0.277037 37 35 0 3.558067 -0.469731 -0.220746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5020589 0.2635210 0.1872748 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.8248561278 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999993 -0.002090 -0.001263 0.002844 Ang= -0.43 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= 20940492. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 951. Iteration 1 A*A^-1 deviation from orthogonality is 4.53D-15 for 1776 756. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 428. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1733 1097. Error on total polarization charges = 0.01013 SCF Done: E(RB3LYP) = -3080.64347290 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0068 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 0.000048028 -0.000006417 -0.000050367 2 6 0.000007791 0.000011753 0.000070518 3 6 0.000017642 -0.000020508 0.000007590 4 1 0.000013511 -0.000008872 -0.000020645 5 1 0.000000001 -0.000019093 -0.000019203 6 1 0.000000761 -0.000026197 -0.000025724 7 1 -0.000014738 -0.000062646 0.000028082 8 1 0.000033785 -0.000040565 -0.000035766 9 6 0.000011645 0.000183482 -0.000089821 10 1 -0.000071306 0.000010782 -0.000019072 11 1 -0.000046640 -0.000072019 0.000040833 12 6 0.000016299 -0.000056015 0.000007499 13 6 -0.000416367 0.000483477 0.000400619 14 1 -0.000037108 0.000009114 0.000023833 15 6 0.000442524 -0.000393502 -0.000286786 16 1 0.000009746 -0.000064471 0.000039922 17 1 0.000021667 -0.000047874 0.000027408 18 1 -0.000077292 0.000169108 -0.000031308 19 1 0.000020160 -0.000007245 0.000000820 20 1 -0.000146587 0.000264852 -0.000079926 21 1 -0.000015422 -0.000011851 0.000022360 22 1 0.000061899 0.000174190 -0.000105483 23 8 0.000462199 -0.000517159 0.000241810 24 6 0.000025509 -0.000049246 -0.000177001 25 6 0.000001021 0.000075355 0.000001434 26 1 0.000021021 0.000001931 0.000041010 27 1 0.000014097 0.000052584 0.000018705 28 1 -0.000147793 -0.000021197 -0.000178051 29 6 0.000028871 0.000022151 -0.000036417 30 1 -0.000074872 0.000058565 0.000008170 31 1 0.000013902 0.000004345 0.000043981 32 1 0.000006729 -0.000019178 -0.000024954 33 6 -0.000085635 0.000019906 0.000107071 34 1 -0.000135948 0.000013619 0.000142543 35 1 -0.000017645 0.000067715 0.000009397 36 1 0.000006632 0.000028845 0.000010253 37 35 0.000001914 -0.000207718 -0.000113333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517159 RMS 0.000135859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000743203 RMS 0.000120029 Search for a saddle point. Step number 89 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 57 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 85 86 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 --- -0.02858 0.00114 0.00184 0.00195 0.00295 Eigenvalues --- 0.00330 0.00439 0.00493 0.00725 0.00845 Eigenvalues --- 0.01091 0.01496 0.02087 0.02502 0.02875 Eigenvalues --- 0.03379 0.03573 0.03689 0.03892 0.03995 Eigenvalues --- 0.04025 0.04169 0.04228 0.04485 0.04582 Eigenvalues --- 0.04603 0.04609 0.04717 0.04725 0.04844 Eigenvalues --- 0.04876 0.04888 0.04944 0.05523 0.06012 Eigenvalues --- 0.06391 0.06698 0.06989 0.07117 0.07365 Eigenvalues --- 0.07593 0.07629 0.07779 0.08866 0.09874 Eigenvalues --- 0.10186 0.11528 0.11620 0.11793 0.11996 Eigenvalues --- 0.12074 0.12333 0.12495 0.12633 0.12923 Eigenvalues --- 0.13362 0.13620 0.13649 0.14326 0.14485 Eigenvalues --- 0.14601 0.15055 0.16131 0.16421 0.17496 Eigenvalues --- 0.17687 0.18211 0.18993 0.20278 0.22198 Eigenvalues --- 0.22967 0.24342 0.24621 0.25779 0.27909 Eigenvalues --- 0.28466 0.29586 0.31420 0.31950 0.32308 Eigenvalues --- 0.32461 0.32506 0.32696 0.32762 0.32910 Eigenvalues --- 0.33032 0.33074 0.33203 0.33278 0.33333 Eigenvalues --- 0.33454 0.33536 0.33605 0.33672 0.33897 Eigenvalues --- 0.33905 0.34007 0.34086 0.34275 0.34329 Eigenvalues --- 0.34483 0.38254 0.43981 0.60081 1.41854 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 A71 1 -0.69517 0.39962 0.39418 -0.10871 -0.10657 D40 R14 D53 D38 D52 1 0.10581 -0.10464 -0.10194 -0.09809 -0.09646 RFO step: Lambda0=1.194657615D-06 Lambda=-4.85175229D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02366151 RMS(Int)= 0.00036329 Iteration 2 RMS(Cart)= 0.00045505 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89725 0.00006 0.00000 0.00009 0.00009 2.89733 R2 2.89984 -0.00009 0.00000 -0.00007 -0.00007 2.89976 R3 2.07396 0.00019 0.00000 0.00047 0.00047 2.07442 R4 2.08134 -0.00001 0.00000 -0.00001 -0.00001 2.08133 R5 2.89611 0.00002 0.00000 0.00013 0.00013 2.89623 R6 2.07860 -0.00002 0.00000 -0.00005 -0.00005 2.07855 R7 2.07885 0.00000 0.00000 0.00000 0.00000 2.07886 R8 2.07245 -0.00001 0.00000 -0.00003 -0.00003 2.07242 R9 2.07369 0.00001 0.00000 0.00009 0.00009 2.07378 R10 2.07347 -0.00001 0.00000 -0.00007 -0.00007 2.07339 R11 2.08223 0.00001 0.00000 0.00006 0.00006 2.08229 R12 2.07795 -0.00001 0.00000 -0.00002 -0.00002 2.07793 R13 2.89176 -0.00017 0.00000 -0.00020 -0.00020 2.89156 R14 2.72313 0.00004 0.00000 0.00095 0.00095 2.72408 R15 2.07480 0.00001 0.00000 0.00004 0.00004 2.07484 R16 2.37181 -0.00004 0.00000 -0.00438 -0.00438 2.36743 R17 2.05538 -0.00002 0.00000 -0.00008 -0.00008 2.05530 R18 2.85097 -0.00061 0.00000 -0.00013 -0.00013 2.85084 R19 4.49782 0.00011 0.00000 -0.00192 -0.00192 4.49590 R20 2.07952 -0.00006 0.00000 -0.00006 -0.00006 2.07946 R21 2.06379 -0.00002 0.00000 -0.00000 -0.00000 2.06378 R22 2.06539 -0.00007 0.00000 -0.00027 -0.00027 2.06512 R23 6.01940 0.00006 0.00000 -0.00632 -0.00632 6.01308 R24 2.76541 -0.00014 0.00000 0.00736 0.00736 2.77277 R25 2.61736 0.00029 0.00000 0.00017 0.00017 2.61753 R26 2.93266 -0.00005 0.00000 0.00029 0.00029 2.93294 R27 2.93176 0.00002 0.00000 0.00008 0.00008 2.93184 R28 2.93434 -0.00001 0.00000 0.00016 0.00016 2.93450 R29 2.07777 -0.00000 0.00000 0.00007 0.00007 2.07784 R30 2.07358 -0.00004 0.00000 0.00013 0.00013 2.07372 R31 2.07417 -0.00023 0.00000 -0.00074 -0.00074 2.07343 R32 2.07358 -0.00005 0.00000 -0.00005 -0.00005 2.07353 R33 2.07793 -0.00001 0.00000 0.00005 0.00005 2.07798 R34 2.07394 -0.00001 0.00000 0.00004 0.00004 2.07398 R35 2.07428 -0.00017 0.00000 -0.00044 -0.00044 2.07384 R36 2.07436 -0.00002 0.00000 -0.00006 -0.00006 2.07430 R37 2.07800 0.00002 0.00000 -0.00000 -0.00000 2.07800 A1 1.98171 0.00025 0.00000 0.00112 0.00112 1.98283 A2 1.92633 0.00009 0.00000 0.00214 0.00214 1.92847 A3 1.90480 -0.00017 0.00000 -0.00149 -0.00149 1.90332 A4 1.88551 -0.00025 0.00000 -0.00170 -0.00170 1.88381 A5 1.90536 -0.00002 0.00000 -0.00046 -0.00046 1.90490 A6 1.85581 0.00010 0.00000 0.00033 0.00033 1.85615 A7 1.97824 -0.00011 0.00000 -0.00084 -0.00084 1.97740 A8 1.90476 0.00006 0.00000 0.00106 0.00106 1.90582 A9 1.91073 0.00002 0.00000 -0.00039 -0.00039 1.91034 A10 1.90708 0.00005 0.00000 0.00033 0.00033 1.90741 A11 1.90940 0.00001 0.00000 -0.00013 -0.00013 1.90927 A12 1.84917 -0.00002 0.00000 0.00003 0.00003 1.84920 A13 1.94752 0.00002 0.00000 0.00034 0.00034 1.94786 A14 1.93984 -0.00002 0.00000 -0.00060 -0.00060 1.93924 A15 1.93849 -0.00000 0.00000 0.00027 0.00027 1.93876 A16 1.87933 0.00000 0.00000 -0.00002 -0.00002 1.87931 A17 1.88007 0.00000 0.00000 0.00019 0.00019 1.88027 A18 1.87547 -0.00000 0.00000 -0.00019 -0.00019 1.87528 A19 1.92005 0.00026 0.00000 0.00125 0.00125 1.92130 A20 1.89559 0.00002 0.00000 0.00044 0.00044 1.89602 A21 1.95983 -0.00036 0.00000 -0.00075 -0.00075 1.95908 A22 1.85693 -0.00009 0.00000 -0.00080 -0.00080 1.85613 A23 1.90990 -0.00003 0.00000 -0.00119 -0.00118 1.90872 A24 1.91869 0.00022 0.00000 0.00106 0.00106 1.91975 A25 2.07069 -0.00013 0.00000 -0.00130 -0.00130 2.06939 A26 1.93588 0.00008 0.00000 -0.00040 -0.00040 1.93549 A27 1.85824 -0.00009 0.00000 0.00039 0.00039 1.85864 A28 1.93233 0.00001 0.00000 -0.00037 -0.00037 1.93196 A29 1.87009 0.00029 0.00000 0.00200 0.00200 1.87209 A30 1.76852 -0.00015 0.00000 0.00007 0.00007 1.76860 A31 1.99893 -0.00002 0.00000 -0.00005 -0.00005 1.99889 A32 2.11179 0.00009 0.00000 0.00029 0.00029 2.11208 A33 1.92041 -0.00011 0.00000 -0.00116 -0.00115 1.91926 A34 1.98367 -0.00005 0.00000 -0.00006 -0.00005 1.98362 A35 1.60262 -0.00004 0.00000 -0.00050 -0.00050 1.60212 A36 1.75076 0.00010 0.00000 0.00129 0.00129 1.75205 A37 1.89173 -0.00004 0.00000 -0.00009 -0.00008 1.89165 A38 1.94724 -0.00004 0.00000 -0.00016 -0.00016 1.94708 A39 1.95477 0.00012 0.00000 0.00090 0.00089 1.95566 A40 1.88826 0.00004 0.00000 0.00025 0.00025 1.88851 A41 1.88249 -0.00005 0.00000 -0.00074 -0.00074 1.88176 A42 1.89712 -0.00004 0.00000 -0.00020 -0.00019 1.89693 A43 1.26228 -0.00006 0.00000 0.00341 0.00340 1.26568 A44 2.08669 -0.00021 0.00000 -0.00380 -0.00380 2.08289 A45 1.95829 0.00005 0.00000 -0.00020 -0.00020 1.95809 A46 1.89148 -0.00011 0.00000 -0.00054 -0.00054 1.89095 A47 1.93863 0.00017 0.00000 0.00244 0.00244 1.94107 A48 1.88548 0.00007 0.00000 0.00038 0.00038 1.88586 A49 1.89764 -0.00027 0.00000 -0.00269 -0.00269 1.89495 A50 1.89043 0.00010 0.00000 0.00061 0.00061 1.89104 A51 1.97028 0.00004 0.00000 0.00041 0.00041 1.97070 A52 1.92678 0.00006 0.00000 0.00006 0.00006 1.92684 A53 1.91587 -0.00007 0.00000 0.00009 0.00009 1.91596 A54 1.88186 -0.00003 0.00000 -0.00042 -0.00042 1.88143 A55 1.88805 0.00001 0.00000 -0.00008 -0.00008 1.88798 A56 1.87821 -0.00001 0.00000 -0.00010 -0.00010 1.87811 A57 1.91625 -0.00003 0.00000 -0.00018 -0.00018 1.91607 A58 1.97080 0.00001 0.00000 0.00050 0.00050 1.97130 A59 1.91722 0.00001 0.00000 -0.00072 -0.00072 1.91650 A60 1.88928 -0.00001 0.00000 0.00003 0.00003 1.88930 A61 1.87901 0.00002 0.00000 0.00025 0.00025 1.87927 A62 1.88876 -0.00001 0.00000 0.00012 0.00012 1.88889 A63 1.91378 0.00008 0.00000 0.00100 0.00100 1.91478 A64 1.92370 0.00002 0.00000 0.00050 0.00050 1.92420 A65 1.97512 -0.00004 0.00000 -0.00080 -0.00080 1.97432 A66 1.87813 -0.00005 0.00000 -0.00059 -0.00059 1.87754 A67 1.88812 -0.00001 0.00000 0.00030 0.00030 1.88842 A68 1.88208 -0.00002 0.00000 -0.00042 -0.00042 1.88166 A69 0.74896 -0.00011 0.00000 0.00114 0.00114 0.75010 A70 2.89896 0.00002 0.00000 -0.00282 -0.00282 2.89614 A71 2.93427 -0.00074 0.00000 -0.00133 -0.00132 2.93295 D1 3.12536 0.00000 0.00000 0.00037 0.00037 3.12573 D2 -1.02823 0.00004 0.00000 0.00099 0.00099 -1.02724 D3 0.98841 0.00006 0.00000 0.00140 0.00140 0.98982 D4 -1.03788 -0.00008 0.00000 0.00053 0.00053 -1.03734 D5 1.09172 -0.00005 0.00000 0.00115 0.00116 1.09287 D6 3.10837 -0.00003 0.00000 0.00156 0.00157 3.10993 D7 0.99558 -0.00001 0.00000 0.00128 0.00128 0.99686 D8 3.12517 0.00002 0.00000 0.00191 0.00191 3.12708 D9 -1.14137 0.00004 0.00000 0.00232 0.00232 -1.13905 D10 -1.09949 0.00007 0.00000 0.02079 0.02079 -1.07871 D11 0.92643 0.00012 0.00000 0.02078 0.02078 0.94720 D12 3.05206 0.00018 0.00000 0.02193 0.02193 3.07399 D13 3.04109 -0.00002 0.00000 0.01855 0.01855 3.05963 D14 -1.21617 0.00002 0.00000 0.01853 0.01853 -1.19764 D15 0.90946 0.00008 0.00000 0.01968 0.01969 0.92914 D16 1.02998 0.00001 0.00000 0.01931 0.01931 1.04928 D17 3.05590 0.00005 0.00000 0.01929 0.01929 3.07519 D18 -1.10165 0.00011 0.00000 0.02045 0.02044 -1.08121 D19 3.13534 0.00003 0.00000 0.02069 0.02069 -3.12715 D20 -1.04981 0.00003 0.00000 0.02049 0.02049 -1.02932 D21 1.03728 0.00001 0.00000 0.02003 0.02003 1.05731 D22 1.00704 -0.00001 0.00000 0.01966 0.01966 1.02670 D23 3.10507 -0.00001 0.00000 0.01946 0.01946 3.12453 D24 -1.09102 -0.00003 0.00000 0.01900 0.01900 -1.07202 D25 -1.01017 -0.00002 0.00000 0.01951 0.01951 -0.99065 D26 1.08787 -0.00002 0.00000 0.01931 0.01931 1.10718 D27 -3.10822 -0.00004 0.00000 0.01885 0.01885 -3.08937 D28 3.12422 0.00004 0.00000 0.01052 0.01052 3.13475 D29 0.85865 0.00007 0.00000 0.01271 0.01271 0.87136 D30 -1.05089 0.00026 0.00000 0.01261 0.01261 -1.03828 D31 0.98684 -0.00002 0.00000 0.01027 0.01027 0.99712 D32 -1.27874 0.00001 0.00000 0.01247 0.01246 -1.26627 D33 3.09492 0.00020 0.00000 0.01236 0.01236 3.10727 D34 -1.04655 -0.00002 0.00000 0.01132 0.01132 -1.03524 D35 2.97105 0.00001 0.00000 0.01351 0.01351 2.98456 D36 1.06152 0.00020 0.00000 0.01340 0.01340 1.07492 D37 -2.96505 0.00001 0.00000 0.00179 0.00179 -2.96325 D38 0.83864 -0.00000 0.00000 0.00153 0.00153 0.84017 D39 -1.18921 -0.00010 0.00000 0.00055 0.00055 -1.18865 D40 -0.69785 0.00001 0.00000 -0.00040 -0.00040 -0.69825 D41 3.10583 0.00000 0.00000 -0.00067 -0.00067 3.10517 D42 1.07799 -0.00010 0.00000 -0.00165 -0.00165 1.07635 D43 1.21612 -0.00002 0.00000 0.00053 0.00053 1.21665 D44 -1.26339 -0.00003 0.00000 0.00027 0.00027 -1.26312 D45 2.99196 -0.00013 0.00000 -0.00071 -0.00071 2.99125 D46 -1.62857 0.00004 0.00000 -0.02007 -0.02007 -1.64864 D47 0.66711 0.00031 0.00000 -0.01950 -0.01950 0.64761 D48 2.68840 0.00010 0.00000 -0.01922 -0.01922 2.66918 D49 1.13068 0.00001 0.00000 -0.00752 -0.00752 1.12316 D50 -3.07519 0.00002 0.00000 -0.00736 -0.00736 -3.08255 D51 -0.94404 0.00002 0.00000 -0.00709 -0.00709 -0.95113 D52 -1.35411 -0.00001 0.00000 -0.00778 -0.00778 -1.36189 D53 0.72320 -0.00000 0.00000 -0.00762 -0.00762 0.71558 D54 2.85435 0.00001 0.00000 -0.00735 -0.00735 2.84700 D55 -3.04016 -0.00000 0.00000 -0.00781 -0.00781 -3.04797 D56 -0.96285 0.00001 0.00000 -0.00765 -0.00765 -0.97050 D57 1.16830 0.00001 0.00000 -0.00738 -0.00738 1.16092 D58 1.79959 0.00009 0.00000 0.00234 0.00235 1.80194 D59 -2.44184 0.00004 0.00000 0.00183 0.00183 -2.44001 D60 -0.44439 -0.00001 0.00000 0.00181 0.00182 -0.44257 D61 -0.78939 -0.00002 0.00000 0.00387 0.00388 -0.78551 D62 -2.86956 -0.00002 0.00000 0.00392 0.00393 -2.86563 D63 1.37015 -0.00002 0.00000 0.00413 0.00414 1.37428 D64 0.65956 -0.00011 0.00000 -0.00391 -0.00391 0.65565 D65 0.97748 0.00022 0.00000 0.02645 0.02645 1.00393 D66 3.05786 0.00027 0.00000 0.02645 0.02645 3.08431 D67 -1.15063 0.00042 0.00000 0.02831 0.02831 -1.12232 D68 3.09247 -0.00007 0.00000 -0.00095 -0.00095 3.09152 D69 -1.08307 -0.00005 0.00000 -0.00117 -0.00117 -1.08424 D70 0.98464 -0.00006 0.00000 -0.00120 -0.00120 0.98344 D71 1.00857 -0.00001 0.00000 -0.00042 -0.00042 1.00815 D72 3.11621 0.00001 0.00000 -0.00064 -0.00064 3.11558 D73 -1.09926 -0.00000 0.00000 -0.00066 -0.00066 -1.09993 D74 -1.03939 -0.00001 0.00000 0.00010 0.00010 -1.03929 D75 1.06825 0.00001 0.00000 -0.00011 -0.00011 1.06814 D76 3.13596 -0.00001 0.00000 -0.00014 -0.00014 3.13582 D77 1.00730 0.00009 0.00000 0.00493 0.00493 1.01223 D78 3.11731 0.00008 0.00000 0.00518 0.00518 3.12249 D79 -1.05583 0.00008 0.00000 0.00516 0.00516 -1.05067 D80 3.13298 0.00013 0.00000 0.00460 0.00460 3.13758 D81 -1.04019 0.00012 0.00000 0.00484 0.00484 -1.03535 D82 1.06985 0.00012 0.00000 0.00483 0.00483 1.07468 D83 -1.09760 -0.00010 0.00000 0.00195 0.00195 -1.09565 D84 1.01241 -0.00012 0.00000 0.00220 0.00220 1.01461 D85 3.12246 -0.00011 0.00000 0.00218 0.00218 3.12464 D86 -0.98149 0.00002 0.00000 0.00672 0.00672 -0.97477 D87 1.08296 0.00003 0.00000 0.00691 0.00690 1.08987 D88 -3.09118 -0.00000 0.00000 0.00617 0.00617 -3.08501 D89 3.13864 0.00003 0.00000 0.00721 0.00721 -3.13733 D90 -1.08009 0.00004 0.00000 0.00740 0.00740 -1.07270 D91 1.02895 0.00001 0.00000 0.00666 0.00666 1.03561 D92 1.09383 0.00005 0.00000 0.00789 0.00789 1.10172 D93 -3.12490 0.00006 0.00000 0.00807 0.00807 -3.11683 D94 -1.01586 0.00002 0.00000 0.00734 0.00734 -1.00852 Item Value Threshold Converged? Maximum Force 0.000743 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.100628 0.001800 NO RMS Displacement 0.023693 0.001200 NO Predicted change in Energy=-2.398476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227350 -0.098388 -0.232192 2 6 0 0.633148 -0.149327 1.245455 3 6 0 2.150355 -0.201414 1.455927 4 1 0 2.408835 -0.251807 2.520514 5 1 0 2.587564 -1.080073 0.964922 6 1 0 2.637885 0.687004 1.035379 7 1 0 0.224548 0.730878 1.763249 8 1 0 0.167839 -1.024191 1.723244 9 6 0 -1.291045 -0.068350 -0.451794 10 1 0 -1.749707 -0.986078 -0.049805 11 1 0 -1.713067 0.767025 0.125399 12 6 0 -1.659878 0.077749 -1.929619 13 6 0 -3.054732 0.112272 -2.291807 14 1 0 -3.245676 0.041580 -3.360195 15 6 0 -4.025572 1.006560 -1.561333 16 1 0 -3.737138 2.052952 -1.742322 17 1 0 -5.047538 0.867378 -1.920379 18 1 0 -4.007495 0.836640 -0.481963 19 1 0 -1.117833 -0.654233 -2.542729 20 1 0 0.656792 0.787192 -0.718358 21 1 0 0.650161 -0.972815 -0.751494 22 1 0 -1.147861 1.152646 -2.319378 23 8 0 -0.156602 2.159348 -2.715463 24 6 0 -0.528003 3.492625 -2.770567 25 6 0 -1.076158 4.005059 -1.411970 26 1 0 -1.327699 5.075322 -1.428105 27 1 0 -1.981499 3.451901 -1.131643 28 1 0 -0.329725 3.840788 -0.624741 29 6 0 0.724564 4.333868 -3.131713 30 1 0 1.138653 3.991505 -4.088428 31 1 0 0.509567 5.409075 -3.214603 32 1 0 1.498296 4.196606 -2.365547 33 6 0 -1.607713 3.730589 -3.860982 34 1 0 -1.240444 3.370285 -4.830334 35 1 0 -2.519414 3.167927 -3.622032 36 1 0 -1.884738 4.789094 -3.970584 37 35 0 -4.049218 -2.012784 -1.897616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533202 0.000000 3 C 2.560919 1.532621 0.000000 4 H 3.515652 2.188457 1.096676 0.000000 5 H 2.822658 2.182825 1.097396 1.771394 0.000000 6 H 2.834477 2.182327 1.097193 1.771851 1.769197 7 H 2.160897 1.099921 2.161562 2.512018 3.082323 8 H 2.164344 1.100083 2.163051 2.500856 2.536383 9 C 1.534487 2.567047 3.937047 4.749462 4.251385 10 H 2.174859 2.838282 4.253635 4.943599 4.455381 11 H 2.154537 2.756620 4.199311 4.874903 4.755207 12 C 2.544389 3.923089 5.104678 6.038769 5.268746 13 C 3.880522 5.116749 6.421592 7.289826 6.622950 14 H 4.676099 6.024428 7.236797 8.163475 7.347886 15 C 4.590738 5.560379 6.978907 7.723119 7.380350 16 H 4.756672 5.733781 7.069197 7.826665 7.559555 17 H 5.622021 6.582278 8.021934 8.750520 8.391204 18 H 4.344028 5.048928 6.538509 7.167209 7.018694 19 H 2.730762 4.203713 5.184144 6.183508 5.120051 20 H 1.097738 2.175819 2.817017 3.826156 3.169857 21 H 1.101393 2.160144 2.778191 3.784023 2.590583 22 H 2.795109 4.192274 5.192748 6.168235 5.452069 23 O 3.378081 4.652157 5.319375 6.309564 5.618677 24 C 4.461981 5.544413 6.219548 7.116272 6.676092 25 C 4.464223 5.219441 6.027407 6.762434 6.703062 26 H 5.533142 6.187876 6.946830 7.611280 7.677548 27 H 4.276982 5.045376 6.092163 6.806669 6.768361 28 H 3.997691 4.510629 5.178743 5.843088 5.937379 29 C 5.319712 6.266338 6.606671 7.470800 7.040167 30 H 5.694580 6.771435 7.024527 7.955952 7.304560 31 H 6.269495 7.127638 7.482220 8.279152 7.993468 32 H 4.961197 5.716201 5.862714 6.670161 6.334182 33 C 5.585395 6.793446 7.606132 8.527346 8.002011 34 H 5.943822 7.267271 7.985714 8.970605 8.248898 35 H 5.450187 6.680962 7.677556 8.585633 8.072600 36 H 6.505687 7.611492 8.404413 9.272530 8.877377 37 Br 4.972684 5.939354 7.277501 8.020435 7.287726 6 7 8 9 10 6 H 0.000000 7 H 2.521095 0.000000 8 H 3.082609 1.756441 0.000000 9 C 4.268341 2.800393 2.787968 0.000000 10 H 4.819522 3.183203 2.611922 1.101903 0.000000 11 H 4.445813 2.537363 3.049487 1.099593 1.762217 12 C 5.256727 4.197013 4.230630 1.530147 2.161827 13 C 6.618639 5.251650 5.272300 2.555164 2.817097 14 H 7.372512 6.226336 6.215248 3.505918 3.775273 15 C 7.158680 5.402996 5.700623 3.140724 3.381551 16 H 7.086774 5.452693 6.060347 3.485507 4.006270 17 H 8.236186 6.432933 6.637332 4.140479 4.220194 18 H 6.818050 4.791905 5.075338 2.863393 2.933713 19 H 5.357910 4.718259 4.470833 2.178364 2.593078 20 H 2.647709 2.519599 3.079221 2.144079 3.063117 21 H 3.146262 3.067189 2.521824 2.162442 2.500381 22 H 5.079674 4.327728 4.776241 2.235890 3.176054 23 O 4.903649 4.716425 5.471957 3.372507 4.420116 24 C 5.690306 5.361816 6.409381 4.317347 5.380881 25 C 5.549155 4.742796 6.055613 4.190558 5.217337 26 H 6.407179 5.609671 7.026499 5.235636 6.230439 27 H 5.803391 4.544338 5.727603 3.651177 4.573812 28 H 4.637786 3.959957 5.424816 4.029319 5.064142 29 C 5.858760 6.098542 7.251852 5.533911 6.627368 30 H 6.278600 6.760873 7.737908 5.967492 7.030606 31 H 6.700003 6.837088 8.117020 6.393552 7.484533 32 H 5.018194 5.539013 6.763509 5.443595 6.540060 33 C 7.159809 6.632302 7.546132 5.114175 6.065656 34 H 7.526488 7.251759 8.015239 5.567619 6.487735 35 H 7.378631 6.516885 7.305283 4.693910 5.532541 36 H 7.895627 7.334510 8.392081 6.027364 6.981644 37 Br 7.785157 6.260566 5.645486 3.671341 3.123505 11 12 13 14 15 11 H 0.000000 12 C 2.168185 0.000000 13 C 2.841065 1.441523 0.000000 14 H 3.876148 2.136026 1.087617 0.000000 15 C 2.872302 2.568040 1.508600 2.185253 0.000000 16 H 3.039548 2.872546 2.129285 2.627673 1.100403 17 H 3.913307 3.478481 2.163196 2.449840 1.092108 18 H 2.374476 2.860582 2.169793 3.081673 1.092812 19 H 3.081101 1.097959 2.098111 2.383300 3.489458 20 H 2.515663 2.708768 4.087379 4.771215 4.762695 21 H 3.062814 2.797846 4.156466 4.797068 5.141619 22 H 2.538719 1.252788 2.172395 2.592026 2.979462 23 O 3.525854 2.685228 3.573397 3.800394 4.198793 24 C 4.149685 3.694551 4.247394 4.432055 4.458223 25 C 3.640607 4.004054 4.454510 4.920523 4.208603 26 H 4.596010 5.033646 5.325457 5.722775 4.883757 27 H 2.976705 3.482113 3.694717 4.265545 3.215985 28 H 3.453167 4.199104 4.909848 5.515383 4.750719 29 C 5.410471 5.024455 5.728036 5.851388 6.008399 30 H 6.023779 5.273492 5.988387 5.945970 6.478065 31 H 6.135498 5.897517 6.450729 6.552331 6.533217 32 H 5.317865 5.208558 6.116967 6.384264 6.429328 33 C 4.968405 4.132327 4.201000 4.067247 4.307524 34 H 5.617795 4.408045 4.511143 4.154821 4.902091 35 H 4.523026 3.626605 3.375366 3.220257 3.344622 36 H 5.743133 5.139345 5.104884 4.976305 4.969428 37 Br 4.156625 3.174949 2.379128 2.646740 3.038106 16 17 18 19 20 16 H 0.000000 17 H 1.776074 0.000000 18 H 1.772290 1.775295 0.000000 19 H 3.851008 4.259718 3.849624 0.000000 20 H 4.685859 5.830151 4.670535 2.924950 0.000000 21 H 5.420830 6.100522 5.004052 2.536892 1.760332 22 H 2.801411 3.930402 3.413717 1.820879 2.439998 23 O 3.711949 5.120800 4.644078 2.978262 2.555945 24 C 3.664491 5.295369 4.939517 4.194787 3.596480 25 C 3.316725 5.086784 4.415487 4.794721 3.720064 26 H 3.877995 5.637936 5.103226 5.840738 4.778075 27 H 2.326425 4.086864 3.371400 4.426897 3.772540 28 H 4.006970 5.725172 4.750924 4.950253 3.210362 29 C 5.199978 6.841129 6.453229 5.349999 4.290430 30 H 5.747655 7.261512 7.031543 5.391084 4.675167 31 H 5.609427 7.292698 6.984149 6.313758 5.254970 32 H 5.691523 7.357300 6.719449 5.514178 3.878848 33 C 3.440587 4.878146 5.054865 4.604828 4.864942 34 H 4.183858 5.406139 5.743192 4.630865 5.213465 35 H 2.501866 3.818319 4.184414 4.211678 4.918079 36 H 3.985349 5.439347 5.683174 5.679500 5.749049 37 Br 4.080652 3.048359 3.181985 3.294670 5.601522 21 22 23 24 25 21 H 0.000000 22 H 3.195110 0.000000 23 O 3.783978 1.467286 0.000000 24 C 5.040325 2.462376 1.385136 0.000000 25 C 5.309956 2.994125 2.439534 1.552046 0.000000 26 H 6.399195 4.026672 3.395830 2.224106 1.099543 27 H 5.162195 2.718867 2.740333 2.190976 1.097364 28 H 4.913961 3.281348 2.688555 2.182911 1.097213 29 C 5.816517 3.779687 2.382909 1.551465 2.511619 30 H 6.001519 4.051765 2.630497 2.182518 3.474047 31 H 6.842163 4.654640 3.354645 2.224073 2.781235 32 H 5.481552 4.033604 2.647932 2.183007 2.752056 33 C 6.073626 3.038717 2.426259 1.552870 2.521020 34 H 6.250907 3.351327 2.667163 2.182929 3.480680 35 H 5.952473 2.763951 2.724330 2.190009 2.769143 36 H 7.070208 4.061184 3.387822 2.227465 2.795535 37 Br 4.947655 4.314593 5.764376 6.593218 6.729738 26 27 28 29 30 26 H 0.000000 27 H 1.775060 0.000000 28 H 1.779163 1.771028 0.000000 29 C 2.768360 3.478638 2.763976 0.000000 30 H 3.786142 4.332331 3.765100 1.097263 0.000000 31 H 2.584282 3.791393 3.141865 1.099619 1.780119 32 H 3.104382 3.766441 2.549249 1.097502 1.771928 33 C 2.793851 2.768876 3.481185 2.517002 2.768093 34 H 3.806563 3.773080 4.328717 2.770390 2.568353 35 H 3.141919 2.563598 3.772431 3.481842 3.778526 36 H 2.618476 3.139591 3.809463 2.778379 3.129046 37 Br 7.607125 5.892789 7.051180 8.036915 8.231959 31 32 33 34 35 31 H 0.000000 32 H 1.780045 0.000000 33 C 2.778128 3.478619 0.000000 34 H 3.135249 3.776066 1.097428 0.000000 35 H 3.789917 4.333466 1.097672 1.771074 0.000000 36 H 2.586229 3.791056 1.099630 1.779691 1.775523 37 Br 8.809141 8.339688 6.542331 6.742958 5.670422 36 37 36 H 0.000000 37 Br 7.432881 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548393 2.330055 -0.314241 2 6 0 -0.696630 3.599643 0.532446 3 6 0 -1.602534 4.655106 -0.111187 4 1 0 -1.677371 5.555910 0.509821 5 1 0 -1.219484 4.958629 -1.093747 6 1 0 -2.617732 4.266319 -0.259680 7 1 0 -1.097672 3.330513 1.520658 8 1 0 0.296693 4.034656 0.717529 9 6 0 0.374931 1.277264 0.313258 10 1 0 1.393805 1.683056 0.420108 11 1 0 0.019829 1.060388 1.331086 12 6 0 0.426104 -0.012250 -0.508865 13 6 0 1.261553 -1.092034 -0.046176 14 1 0 1.387522 -1.903105 -0.759762 15 6 0 1.213631 -1.551410 1.389982 16 1 0 0.212441 -1.962000 1.589788 17 1 0 1.948926 -2.334880 1.585470 18 1 0 1.383601 -0.729283 2.089595 19 1 0 0.623783 0.205359 -1.566732 20 1 0 -1.527809 1.863634 -0.482247 21 1 0 -0.160854 2.603963 -1.308149 22 1 0 -0.747660 -0.446903 -0.562093 23 8 0 -2.170811 -0.575370 -0.895355 24 6 0 -2.972847 -1.411556 -0.136319 25 6 0 -2.962202 -1.027718 1.367477 26 1 0 -3.634087 -1.652451 1.973509 27 1 0 -1.950083 -1.125618 1.780077 28 1 0 -3.268970 0.019094 1.485609 29 6 0 -4.430778 -1.290952 -0.652975 30 1 0 -4.470299 -1.552850 -1.717791 31 1 0 -5.132591 -1.942038 -0.111950 32 1 0 -4.776650 -0.254304 -0.551748 33 6 0 -2.527158 -2.892907 -0.271837 34 1 0 -2.523854 -3.183055 -1.330209 35 1 0 -1.505567 -3.018665 0.109504 36 1 0 -3.178170 -3.591311 0.273692 37 35 0 3.553563 -0.479473 -0.224254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5010896 0.2637555 0.1872786 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.7968868298 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000454 0.000046 0.001183 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= 20719152. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1833 931. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 1704 429. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -3080.64349224 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0068 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 -0.000026002 0.000132813 0.000037251 2 6 -0.000006856 0.000018064 0.000008960 3 6 0.000010789 -0.000000890 0.000003821 4 1 0.000007718 0.000076221 -0.000004763 5 1 -0.000009105 -0.000043620 0.000060519 6 1 0.000010001 -0.000043666 -0.000080767 7 1 -0.000021054 -0.000060750 0.000074625 8 1 0.000031246 -0.000055869 -0.000081855 9 6 0.000078670 0.000018270 -0.000021035 10 1 -0.000004324 -0.000025992 0.000000413 11 1 0.000000654 0.000014614 0.000011678 12 6 -0.000090035 0.000079074 0.000048053 13 6 -0.000479258 0.000183768 0.000355510 14 1 -0.000006459 0.000086969 -0.000008577 15 6 0.000434338 -0.000327774 -0.000303492 16 1 -0.000002616 -0.000016354 -0.000009316 17 1 0.000003434 -0.000049789 0.000030083 18 1 -0.000024237 0.000093323 0.000032656 19 1 0.000008121 -0.000022838 0.000042407 20 1 0.000043462 -0.000146816 -0.000066082 21 1 -0.000006485 0.000009317 -0.000031648 22 1 0.000029909 -0.000014949 -0.000098627 23 8 0.000069549 0.000031703 0.000135229 24 6 0.000019481 -0.000060480 -0.000092949 25 6 -0.000017649 0.000050086 -0.000030240 26 1 0.000024248 0.000000502 0.000017542 27 1 -0.000014351 0.000007197 -0.000010005 28 1 -0.000036206 0.000016246 0.000024545 29 6 -0.000026251 0.000035644 0.000004111 30 1 -0.000020754 0.000030756 -0.000005801 31 1 0.000007912 0.000002103 0.000035914 32 1 0.000015328 -0.000028173 0.000009602 33 6 -0.000017287 -0.000045169 0.000017536 34 1 0.000002735 0.000025374 -0.000010792 35 1 -0.000020382 0.000054972 0.000016123 36 1 0.000006194 0.000002516 0.000002649 37 35 0.000025520 -0.000026403 -0.000113279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479258 RMS 0.000094855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547536 RMS 0.000055656 Search for a saddle point. Step number 90 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 85 86 88 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 --- -0.02825 0.00118 0.00223 0.00257 0.00289 Eigenvalues --- 0.00333 0.00416 0.00499 0.00730 0.00867 Eigenvalues --- 0.01062 0.01508 0.02075 0.02499 0.02874 Eigenvalues --- 0.03391 0.03518 0.03699 0.03881 0.03990 Eigenvalues --- 0.04025 0.04166 0.04219 0.04485 0.04582 Eigenvalues --- 0.04597 0.04612 0.04717 0.04725 0.04851 Eigenvalues --- 0.04888 0.04902 0.04960 0.05508 0.06003 Eigenvalues --- 0.06405 0.06702 0.06984 0.07125 0.07371 Eigenvalues --- 0.07600 0.07632 0.07775 0.08879 0.09876 Eigenvalues --- 0.10191 0.11529 0.11696 0.11805 0.11999 Eigenvalues --- 0.12071 0.12335 0.12495 0.12652 0.12933 Eigenvalues --- 0.13366 0.13622 0.13653 0.14335 0.14489 Eigenvalues --- 0.14602 0.15046 0.16132 0.16424 0.17495 Eigenvalues --- 0.17685 0.18228 0.19003 0.20289 0.22191 Eigenvalues --- 0.22983 0.24346 0.24639 0.25778 0.27913 Eigenvalues --- 0.28467 0.29588 0.31420 0.31950 0.32309 Eigenvalues --- 0.32460 0.32500 0.32696 0.32765 0.32910 Eigenvalues --- 0.33036 0.33074 0.33211 0.33280 0.33333 Eigenvalues --- 0.33454 0.33552 0.33610 0.33673 0.33905 Eigenvalues --- 0.33909 0.34010 0.34088 0.34283 0.34330 Eigenvalues --- 0.34483 0.38232 0.43970 0.59833 1.40760 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 A71 1 -0.69759 0.39905 0.39606 -0.10923 -0.10878 D40 R14 D38 D53 D52 1 0.10527 -0.10501 -0.10042 -0.09847 -0.09198 RFO step: Lambda0=3.805850678D-07 Lambda=-1.07651208D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01427700 RMS(Int)= 0.00016386 Iteration 2 RMS(Cart)= 0.00017993 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89733 0.00003 0.00000 0.00007 0.00007 2.89740 R2 2.89976 0.00001 0.00000 0.00003 0.00003 2.89979 R3 2.07442 -0.00007 0.00000 -0.00020 -0.00020 2.07422 R4 2.08133 0.00000 0.00000 0.00002 0.00002 2.08135 R5 2.89623 0.00001 0.00000 -0.00000 -0.00000 2.89623 R6 2.07855 0.00000 0.00000 -0.00003 -0.00003 2.07852 R7 2.07886 -0.00001 0.00000 0.00000 0.00000 2.07886 R8 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07241 R9 2.07378 -0.00000 0.00000 -0.00005 -0.00005 2.07373 R10 2.07339 0.00000 0.00000 0.00005 0.00005 2.07344 R11 2.08229 0.00002 0.00000 0.00004 0.00004 2.08233 R12 2.07793 0.00002 0.00000 -0.00000 -0.00000 2.07793 R13 2.89156 0.00001 0.00000 -0.00013 -0.00013 2.89143 R14 2.72408 0.00005 0.00000 -0.00036 -0.00036 2.72372 R15 2.07484 -0.00000 0.00000 -0.00005 -0.00005 2.07479 R16 2.36743 0.00009 0.00000 0.00160 0.00160 2.36902 R17 2.05530 0.00000 0.00000 -0.00002 -0.00002 2.05528 R18 2.85084 -0.00055 0.00000 0.00045 0.00045 2.85129 R19 4.49590 -0.00002 0.00000 0.00075 0.00075 4.49665 R20 2.07946 -0.00001 0.00000 0.00001 0.00001 2.07947 R21 2.06378 -0.00001 0.00000 -0.00008 -0.00008 2.06371 R22 2.06512 -0.00000 0.00000 0.00007 0.00007 2.06519 R23 6.01308 0.00001 0.00000 0.00714 0.00714 6.02022 R24 2.77277 0.00005 0.00000 -0.00231 -0.00231 2.77046 R25 2.61753 0.00007 0.00000 -0.00000 -0.00000 2.61753 R26 2.93294 0.00002 0.00000 0.00005 0.00005 2.93299 R27 2.93184 -0.00001 0.00000 -0.00001 -0.00001 2.93184 R28 2.93450 0.00002 0.00000 0.00008 0.00008 2.93458 R29 2.07784 -0.00001 0.00000 -0.00005 -0.00005 2.07779 R30 2.07372 0.00000 0.00000 0.00002 0.00002 2.07374 R31 2.07343 -0.00001 0.00000 0.00001 0.00001 2.07344 R32 2.07353 -0.00001 0.00000 0.00004 0.00004 2.07357 R33 2.07798 -0.00001 0.00000 -0.00005 -0.00005 2.07793 R34 2.07398 0.00002 0.00000 -0.00001 -0.00001 2.07397 R35 2.07384 0.00001 0.00000 0.00005 0.00005 2.07389 R36 2.07430 -0.00001 0.00000 -0.00005 -0.00005 2.07425 R37 2.07800 -0.00000 0.00000 0.00001 0.00001 2.07801 A1 1.98283 -0.00001 0.00000 0.00023 0.00023 1.98306 A2 1.92847 0.00002 0.00000 -0.00032 -0.00032 1.92815 A3 1.90332 0.00002 0.00000 0.00015 0.00015 1.90347 A4 1.88381 0.00002 0.00000 0.00049 0.00049 1.88430 A5 1.90490 -0.00001 0.00000 -0.00024 -0.00024 1.90466 A6 1.85615 -0.00005 0.00000 -0.00035 -0.00035 1.85580 A7 1.97740 0.00000 0.00000 0.00008 0.00008 1.97748 A8 1.90582 0.00000 0.00000 0.00003 0.00003 1.90585 A9 1.91034 0.00000 0.00000 -0.00015 -0.00015 1.91019 A10 1.90741 -0.00001 0.00000 0.00017 0.00017 1.90758 A11 1.90927 -0.00000 0.00000 -0.00014 -0.00014 1.90914 A12 1.84920 0.00000 0.00000 0.00000 0.00000 1.84920 A13 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A14 1.93924 0.00000 0.00000 0.00014 0.00014 1.93938 A15 1.93876 -0.00000 0.00000 -0.00016 -0.00016 1.93861 A16 1.87931 -0.00000 0.00000 0.00006 0.00006 1.87937 A17 1.88027 -0.00000 0.00000 -0.00009 -0.00009 1.88018 A18 1.87528 -0.00000 0.00000 0.00005 0.00005 1.87532 A19 1.92130 -0.00002 0.00000 -0.00055 -0.00055 1.92074 A20 1.89602 0.00005 0.00000 0.00040 0.00040 1.89643 A21 1.95908 -0.00005 0.00000 -0.00082 -0.00082 1.95826 A22 1.85613 -0.00001 0.00000 0.00029 0.00029 1.85642 A23 1.90872 0.00004 0.00000 0.00072 0.00072 1.90944 A24 1.91975 -0.00001 0.00000 0.00002 0.00002 1.91977 A25 2.06939 0.00011 0.00000 0.00041 0.00041 2.06980 A26 1.93549 -0.00007 0.00000 0.00011 0.00011 1.93560 A27 1.85864 -0.00006 0.00000 -0.00026 -0.00026 1.85838 A28 1.93196 -0.00003 0.00000 0.00058 0.00058 1.93254 A29 1.87209 0.00001 0.00000 -0.00070 -0.00070 1.87139 A30 1.76860 0.00002 0.00000 -0.00036 -0.00036 1.76823 A31 1.99889 0.00002 0.00000 0.00024 0.00024 1.99912 A32 2.11208 -0.00001 0.00000 -0.00049 -0.00050 2.11159 A33 1.91926 -0.00003 0.00000 0.00064 0.00064 1.91990 A34 1.98362 -0.00003 0.00000 0.00016 0.00016 1.98378 A35 1.60212 -0.00004 0.00000 -0.00051 -0.00051 1.60160 A36 1.75205 0.00009 0.00000 0.00002 0.00002 1.75207 A37 1.89165 -0.00003 0.00000 -0.00031 -0.00030 1.89135 A38 1.94708 -0.00003 0.00000 0.00026 0.00026 1.94734 A39 1.95566 0.00008 0.00000 -0.00040 -0.00040 1.95526 A40 1.88851 0.00003 0.00000 0.00025 0.00025 1.88876 A41 1.88176 -0.00003 0.00000 -0.00039 -0.00039 1.88136 A42 1.89693 -0.00003 0.00000 0.00058 0.00058 1.89751 A43 1.26568 -0.00008 0.00000 -0.00277 -0.00277 1.26291 A44 2.08289 0.00017 0.00000 0.00037 0.00037 2.08326 A45 1.95809 0.00006 0.00000 0.00015 0.00015 1.95823 A46 1.89095 -0.00003 0.00000 0.00052 0.00052 1.89147 A47 1.94107 0.00002 0.00000 0.00013 0.00013 1.94120 A48 1.88586 -0.00001 0.00000 0.00005 0.00005 1.88592 A49 1.89495 -0.00007 0.00000 -0.00022 -0.00022 1.89473 A50 1.89104 0.00002 0.00000 -0.00066 -0.00066 1.89038 A51 1.97070 -0.00001 0.00000 -0.00005 -0.00005 1.97065 A52 1.92684 -0.00002 0.00000 -0.00018 -0.00018 1.92665 A53 1.91596 0.00007 0.00000 0.00024 0.00024 1.91620 A54 1.88143 0.00001 0.00000 0.00026 0.00026 1.88170 A55 1.88798 -0.00003 0.00000 -0.00006 -0.00006 1.88791 A56 1.87811 -0.00001 0.00000 -0.00021 -0.00021 1.87790 A57 1.91607 0.00001 0.00000 0.00049 0.00049 1.91657 A58 1.97130 0.00001 0.00000 -0.00026 -0.00026 1.97104 A59 1.91650 -0.00002 0.00000 0.00005 0.00005 1.91655 A60 1.88930 -0.00000 0.00000 -0.00028 -0.00028 1.88902 A61 1.87927 0.00001 0.00000 -0.00010 -0.00010 1.87917 A62 1.88889 0.00001 0.00000 0.00008 0.00008 1.88897 A63 1.91478 0.00001 0.00000 -0.00002 -0.00002 1.91476 A64 1.92420 0.00003 0.00000 0.00050 0.00050 1.92469 A65 1.97432 -0.00002 0.00000 -0.00028 -0.00028 1.97404 A66 1.87754 0.00001 0.00000 0.00037 0.00037 1.87791 A67 1.88842 -0.00001 0.00000 -0.00060 -0.00060 1.88782 A68 1.88166 -0.00002 0.00000 0.00004 0.00004 1.88170 A69 0.75010 -0.00008 0.00000 -0.00108 -0.00108 0.74902 A70 2.89614 -0.00016 0.00000 0.00134 0.00134 2.89748 A71 2.93295 0.00008 0.00000 -0.00037 -0.00037 2.93258 D1 3.12573 -0.00000 0.00000 -0.00697 -0.00697 3.11876 D2 -1.02724 -0.00000 0.00000 -0.00667 -0.00667 -1.03391 D3 0.98982 -0.00000 0.00000 -0.00674 -0.00674 0.98308 D4 -1.03734 0.00004 0.00000 -0.00640 -0.00640 -1.04375 D5 1.09287 0.00003 0.00000 -0.00611 -0.00611 1.08677 D6 3.10993 0.00004 0.00000 -0.00617 -0.00617 3.10376 D7 0.99686 0.00001 0.00000 -0.00692 -0.00692 0.98994 D8 3.12708 0.00000 0.00000 -0.00662 -0.00662 3.12045 D9 -1.13905 0.00001 0.00000 -0.00669 -0.00669 -1.14574 D10 -1.07871 -0.00001 0.00000 -0.00987 -0.00987 -1.08858 D11 0.94720 -0.00001 0.00000 -0.00960 -0.00960 0.93760 D12 3.07399 -0.00001 0.00000 -0.00983 -0.00983 3.06416 D13 3.05963 -0.00005 0.00000 -0.00998 -0.00998 3.04965 D14 -1.19764 -0.00004 0.00000 -0.00971 -0.00971 -1.20735 D15 0.92914 -0.00005 0.00000 -0.00994 -0.00994 0.91920 D16 1.04928 -0.00000 0.00000 -0.00970 -0.00970 1.03958 D17 3.07519 0.00001 0.00000 -0.00943 -0.00943 3.06576 D18 -1.08121 -0.00000 0.00000 -0.00967 -0.00967 -1.09087 D19 -3.12715 -0.00006 0.00000 -0.01592 -0.01592 3.14011 D20 -1.02932 -0.00005 0.00000 -0.01575 -0.01575 -1.04507 D21 1.05731 -0.00005 0.00000 -0.01570 -0.01570 1.04161 D22 1.02670 -0.00006 0.00000 -0.01614 -0.01614 1.01056 D23 3.12453 -0.00005 0.00000 -0.01597 -0.01597 3.10856 D24 -1.07202 -0.00006 0.00000 -0.01592 -0.01592 -1.08794 D25 -0.99065 -0.00005 0.00000 -0.01616 -0.01616 -1.00681 D26 1.10718 -0.00005 0.00000 -0.01599 -0.01599 1.09119 D27 -3.08937 -0.00005 0.00000 -0.01594 -0.01594 -3.10532 D28 3.13475 -0.00007 0.00000 -0.00728 -0.00728 3.12747 D29 0.87136 -0.00006 0.00000 -0.00864 -0.00864 0.86272 D30 -1.03828 -0.00002 0.00000 -0.00814 -0.00814 -1.04642 D31 0.99712 -0.00003 0.00000 -0.00653 -0.00653 0.99059 D32 -1.26627 -0.00002 0.00000 -0.00789 -0.00789 -1.27416 D33 3.10727 0.00002 0.00000 -0.00739 -0.00739 3.09989 D34 -1.03524 -0.00005 0.00000 -0.00730 -0.00730 -1.04254 D35 2.98456 -0.00004 0.00000 -0.00867 -0.00867 2.97589 D36 1.07492 0.00000 0.00000 -0.00817 -0.00817 1.06675 D37 -2.96325 -0.00002 0.00000 -0.00402 -0.00402 -2.96727 D38 0.84017 0.00002 0.00000 -0.00395 -0.00395 0.83622 D39 -1.18865 -0.00007 0.00000 -0.00417 -0.00417 -1.19283 D40 -0.69825 -0.00005 0.00000 -0.00287 -0.00287 -0.70112 D41 3.10517 -0.00000 0.00000 -0.00280 -0.00280 3.10236 D42 1.07635 -0.00010 0.00000 -0.00303 -0.00303 1.07332 D43 1.21665 -0.00003 0.00000 -0.00338 -0.00338 1.21327 D44 -1.26312 0.00001 0.00000 -0.00331 -0.00331 -1.26643 D45 2.99125 -0.00009 0.00000 -0.00354 -0.00354 2.98771 D46 -1.64864 -0.00015 0.00000 0.01471 0.01471 -1.63393 D47 0.64761 -0.00007 0.00000 0.01495 0.01495 0.66256 D48 2.66918 -0.00006 0.00000 0.01463 0.01463 2.68381 D49 1.12316 0.00000 0.00000 0.00372 0.00372 1.12688 D50 -3.08255 -0.00000 0.00000 0.00399 0.00399 -3.07857 D51 -0.95113 0.00000 0.00000 0.00465 0.00465 -0.94649 D52 -1.36189 0.00003 0.00000 0.00376 0.00376 -1.35813 D53 0.71558 0.00002 0.00000 0.00403 0.00403 0.71960 D54 2.84700 0.00003 0.00000 0.00469 0.00469 2.85168 D55 -3.04797 0.00003 0.00000 0.00428 0.00429 -3.04368 D56 -0.97050 0.00003 0.00000 0.00455 0.00455 -0.96595 D57 1.16092 0.00003 0.00000 0.00521 0.00521 1.16613 D58 1.80194 -0.00000 0.00000 -0.00139 -0.00139 1.80056 D59 -2.44001 -0.00000 0.00000 -0.00121 -0.00121 -2.44121 D60 -0.44257 -0.00003 0.00000 -0.00115 -0.00115 -0.44371 D61 -0.78551 -0.00002 0.00000 -0.00211 -0.00211 -0.78762 D62 -2.86563 -0.00001 0.00000 -0.00124 -0.00124 -2.86688 D63 1.37428 -0.00001 0.00000 -0.00163 -0.00163 1.37265 D64 0.65565 -0.00009 0.00000 0.00263 0.00263 0.65829 D65 1.00393 -0.00006 0.00000 -0.00364 -0.00364 1.00029 D66 3.08431 -0.00006 0.00000 -0.00314 -0.00314 3.08117 D67 -1.12232 -0.00003 0.00000 -0.00355 -0.00355 -1.12587 D68 3.09152 -0.00002 0.00000 -0.00168 -0.00168 3.08984 D69 -1.08424 -0.00003 0.00000 -0.00150 -0.00150 -1.08574 D70 0.98344 -0.00002 0.00000 -0.00173 -0.00173 0.98171 D71 1.00815 -0.00001 0.00000 -0.00244 -0.00244 1.00571 D72 3.11558 -0.00002 0.00000 -0.00227 -0.00227 3.11331 D73 -1.09993 -0.00000 0.00000 -0.00250 -0.00250 -1.10242 D74 -1.03929 0.00000 0.00000 -0.00157 -0.00157 -1.04086 D75 1.06814 -0.00001 0.00000 -0.00140 -0.00140 1.06674 D76 3.13582 0.00000 0.00000 -0.00163 -0.00163 3.13419 D77 1.01223 0.00001 0.00000 0.00657 0.00657 1.01880 D78 3.12249 0.00001 0.00000 0.00639 0.00639 3.12888 D79 -1.05067 0.00001 0.00000 0.00636 0.00636 -1.04431 D80 3.13758 0.00006 0.00000 0.00709 0.00709 -3.13852 D81 -1.03535 0.00006 0.00000 0.00690 0.00690 -1.02844 D82 1.07468 0.00006 0.00000 0.00687 0.00687 1.08155 D83 -1.09565 -0.00001 0.00000 0.00650 0.00650 -1.08915 D84 1.01461 -0.00001 0.00000 0.00632 0.00632 1.02093 D85 3.12464 -0.00001 0.00000 0.00629 0.00629 3.13093 D86 -0.97477 0.00001 0.00000 -0.00273 -0.00273 -0.97750 D87 1.08987 0.00004 0.00000 -0.00197 -0.00197 1.08789 D88 -3.08501 0.00003 0.00000 -0.00176 -0.00176 -3.08677 D89 -3.13733 -0.00003 0.00000 -0.00284 -0.00284 -3.14018 D90 -1.07270 0.00000 0.00000 -0.00209 -0.00209 -1.07479 D91 1.03561 -0.00002 0.00000 -0.00187 -0.00187 1.03374 D92 1.10172 -0.00000 0.00000 -0.00243 -0.00243 1.09930 D93 -3.11683 0.00003 0.00000 -0.00167 -0.00167 -3.11850 D94 -1.00852 0.00001 0.00000 -0.00146 -0.00146 -1.00998 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000056 0.000300 YES Maximum Displacement 0.056975 0.001800 NO RMS Displacement 0.014282 0.001200 NO Predicted change in Energy=-5.222491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226435 -0.101925 -0.232512 2 6 0 0.632122 -0.133666 1.245738 3 6 0 2.148535 -0.203209 1.456883 4 1 0 2.407368 -0.223080 2.522390 5 1 0 2.571221 -1.104126 0.994387 6 1 0 2.649596 0.663314 1.007478 7 1 0 0.235721 0.760500 1.748849 8 1 0 0.155074 -0.994042 1.738040 9 6 0 -1.291712 -0.064355 -0.452790 10 1 0 -1.755195 -0.977569 -0.046026 11 1 0 -1.709504 0.776462 0.119553 12 6 0 -1.658002 0.076139 -1.931719 13 6 0 -3.051896 0.107722 -2.297091 14 1 0 -3.240446 0.037059 -3.365895 15 6 0 -4.025992 1.000015 -1.568025 16 1 0 -3.741187 2.047003 -1.751329 17 1 0 -5.047618 0.856386 -1.926162 18 1 0 -4.006059 0.832624 -0.488255 19 1 0 -1.112958 -0.656321 -2.541543 20 1 0 0.662666 0.772906 -0.731676 21 1 0 0.642815 -0.986993 -0.738848 22 1 0 -1.146997 1.151591 -2.323984 23 8 0 -0.158828 2.158035 -2.723908 24 6 0 -0.528463 3.492160 -2.769524 25 6 0 -1.068434 3.998024 -1.405172 26 1 0 -1.316760 5.069100 -1.413663 27 1 0 -1.973980 3.445687 -1.123852 28 1 0 -0.318860 3.826786 -0.622419 29 6 0 0.722805 4.334119 -3.133486 30 1 0 1.127240 4.001511 -4.097770 31 1 0 0.509552 5.410608 -3.202741 32 1 0 1.503404 4.186774 -2.376219 33 6 0 -1.613869 3.738038 -3.852561 34 1 0 -1.251479 3.385172 -4.826506 35 1 0 -2.524661 3.174116 -3.613232 36 1 0 -1.890838 4.797452 -3.953179 37 35 0 -4.044016 -2.019612 -1.906839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533236 0.000000 3 C 2.561012 1.532620 0.000000 4 H 3.515769 2.188454 1.096674 0.000000 5 H 2.829789 2.182905 1.097369 1.771407 0.000000 6 H 2.827522 2.182234 1.097219 1.771815 1.769226 7 H 2.160939 1.099903 2.161674 2.506361 3.082305 8 H 2.164264 1.100083 2.162950 2.506475 2.530396 9 C 1.534504 2.567283 3.937185 4.749746 4.254138 10 H 2.174485 2.842554 4.254113 4.949035 4.451556 11 H 2.154849 2.753150 4.199127 4.870456 4.756737 12 C 2.543642 3.922362 5.103957 6.037868 5.276500 13 C 3.879935 5.116825 6.421330 7.289746 6.627356 14 H 4.675111 6.024375 7.235885 8.163172 7.354579 15 C 4.591405 5.558824 6.980157 7.721113 7.383534 16 H 4.760958 5.732675 7.074242 7.824493 7.570671 17 H 5.621605 6.580319 8.021991 8.748238 8.391657 18 H 4.341981 5.045114 6.537242 7.163138 7.014973 19 H 2.726344 4.202615 5.179774 6.182541 5.126061 20 H 1.097630 2.175540 2.819645 3.824254 3.185141 21 H 1.101405 2.160292 2.775382 3.785880 2.595491 22 H 2.798548 4.190473 5.195283 6.165272 5.470374 23 O 3.385691 4.651407 5.327139 6.307037 5.649830 24 C 4.463603 5.533164 6.219694 7.101160 6.700815 25 C 4.456613 5.195197 6.015862 6.732359 6.710954 26 H 5.524135 6.159490 6.931489 7.574220 7.682696 27 H 4.268708 5.021802 6.080277 6.778728 6.771011 28 H 3.985492 4.481021 5.162595 5.807199 5.939741 29 C 5.323582 6.256750 6.609957 7.456189 7.073223 30 H 5.708752 6.774799 7.041085 7.956910 7.354092 31 H 6.268209 7.109357 7.477520 8.253319 8.019235 32 H 4.961761 5.704726 5.863516 6.652844 6.363556 33 C 5.588988 6.784336 7.607845 8.514741 8.028352 34 H 5.953894 7.266520 7.994845 8.967325 8.285507 35 H 5.452545 6.672054 7.677966 8.573898 8.093302 36 H 6.506159 7.596709 8.401900 9.252747 8.900394 37 Br 4.971684 5.946579 7.277474 8.029069 7.281248 6 7 8 9 10 6 H 0.000000 7 H 2.527028 0.000000 8 H 3.082725 1.756427 0.000000 9 C 4.265653 2.803685 2.785183 0.000000 10 H 4.817111 3.194715 2.613865 1.101922 0.000000 11 H 4.450052 2.537471 3.038228 1.099591 1.762420 12 C 5.247767 4.195369 4.230799 1.530078 2.162310 13 C 6.613311 5.253968 5.270752 2.555251 2.815419 14 H 7.362825 6.226372 6.216340 3.506284 3.775840 15 C 7.163104 5.405665 5.691014 3.138936 3.373994 16 H 7.097022 5.451801 6.050165 3.484819 4.000032 17 H 8.239577 6.436503 6.627100 4.138287 4.211692 18 H 6.823755 4.796096 5.060447 2.858935 2.922115 19 H 5.337959 4.715271 4.476248 2.178363 2.596782 20 H 2.642832 2.517031 3.078840 2.144383 3.062732 21 H 3.130550 3.067262 2.524463 2.162286 2.496105 22 H 5.074561 4.318893 4.774848 2.236255 3.176841 23 O 4.903538 4.702588 5.472030 3.373488 4.421703 24 C 5.689304 5.334946 6.396200 4.312610 5.375946 25 C 5.546613 4.704278 6.024738 4.178493 5.203406 26 H 6.403503 5.565583 6.990079 5.222668 6.214890 27 H 5.801864 4.510590 5.695129 3.638160 4.557934 28 H 4.634204 3.915684 5.388576 4.014497 5.047485 29 C 5.859600 6.070025 7.241780 5.530911 6.624720 30 H 6.286866 6.744028 7.743212 5.972309 7.036781 31 H 6.696457 6.798289 8.096698 6.386079 7.476813 32 H 5.017762 5.510224 6.751739 5.439150 6.535955 33 C 7.158983 6.607762 7.535022 5.110814 6.061899 34 H 7.527434 7.234360 8.015558 5.570480 6.491550 35 H 7.377536 6.495935 7.293192 4.690017 5.527525 36 H 7.893970 7.302901 8.373598 6.020701 6.973888 37 Br 7.777904 6.277677 5.654140 3.675931 3.128447 11 12 13 14 15 11 H 0.000000 12 C 2.168138 0.000000 13 C 2.844188 1.441331 0.000000 14 H 3.877996 2.136005 1.087605 0.000000 15 C 2.874720 2.567722 1.508837 2.185567 0.000000 16 H 3.040101 2.873413 2.129270 2.626298 1.100407 17 H 3.915909 3.478262 2.163560 2.451530 1.092067 18 H 2.376290 2.858187 2.169747 3.082191 1.092850 19 H 3.080612 1.097933 2.098332 2.384646 3.489549 20 H 2.520277 2.703902 4.085458 4.766011 4.768078 21 H 3.062683 2.801241 4.156610 4.798934 5.141351 22 H 2.535353 1.253633 2.172332 2.590422 2.980447 23 O 3.521167 2.685029 3.571527 3.795663 4.199052 24 C 4.137227 3.694182 4.247980 4.432633 4.459495 25 C 3.621356 4.000752 4.456915 4.924562 4.214466 26 H 4.575122 5.031350 5.329767 5.730028 4.890932 27 H 2.956479 3.479417 3.698703 4.271936 3.223252 28 H 3.433495 4.192245 4.909730 5.515828 4.756851 29 C 5.399567 5.024229 5.728033 5.850307 6.009824 30 H 6.019458 5.278058 5.989091 5.943837 6.477992 31 H 6.118592 5.896639 6.451722 6.554703 6.534278 32 H 5.308662 5.204747 6.115202 6.379946 6.432949 33 C 4.955580 4.135346 4.203166 4.071835 4.305137 34 H 5.610585 4.415286 4.514546 4.159235 4.899448 35 H 4.510756 3.629883 3.378310 3.227174 3.341195 36 H 5.726115 5.141139 5.107275 4.982739 4.966726 37 Br 4.168242 3.175824 2.379527 2.646595 3.038630 16 17 18 19 20 16 H 0.000000 17 H 1.776202 0.000000 18 H 1.772069 1.775665 0.000000 19 H 3.852270 4.260108 3.847465 0.000000 20 H 4.696481 5.834475 4.675448 2.910524 0.000000 21 H 5.426760 6.098260 4.998583 2.538068 1.760025 22 H 2.803484 3.931953 3.412606 1.821273 2.440026 23 O 3.713696 5.121617 4.642850 2.977284 2.561723 24 C 3.666988 5.299182 4.936699 4.195653 3.600827 25 C 3.327148 5.096589 4.414763 4.791268 3.721785 26 H 3.889079 5.650567 5.102591 5.839015 4.779175 27 H 2.339458 4.098222 3.370671 4.424667 3.774846 28 H 4.019253 5.734472 4.751678 4.940837 3.209597 29 C 5.202739 6.844709 6.451347 5.350225 4.295875 30 H 5.746953 7.261994 7.030022 5.397752 4.687249 31 H 5.611526 7.297447 6.979765 6.314852 5.257175 32 H 5.698671 7.362739 6.720783 5.507109 3.881476 33 C 3.435151 4.879094 5.048025 4.613032 4.869758 34 H 4.176848 5.405314 5.737912 4.644772 5.220681 35 H 2.493393 3.818820 4.176435 4.220625 4.922218 36 H 3.979561 5.441145 5.674480 5.686955 5.752863 37 Br 4.080839 3.046138 3.185761 3.294316 5.597501 21 22 23 24 25 21 H 0.000000 22 H 3.207744 0.000000 23 O 3.804510 1.466065 0.000000 24 C 5.055527 2.461576 1.385135 0.000000 25 C 5.312509 2.992084 2.439674 1.552071 0.000000 26 H 6.400903 4.025467 3.395857 2.224075 1.099519 27 H 5.161830 2.717922 2.740987 2.190872 1.097374 28 H 4.910279 3.276859 2.688233 2.183110 1.097217 29 C 5.835659 3.778880 2.383352 1.551462 2.511687 30 H 6.033423 4.054690 2.634363 2.182894 3.474346 31 H 6.856955 4.653557 3.354883 2.223869 2.777893 32 H 5.494494 4.029850 2.645692 2.183040 2.755524 33 C 6.092105 3.040432 2.426399 1.552911 2.520875 34 H 6.277987 3.355952 2.668458 2.182973 3.480606 35 H 5.967396 2.765995 2.724057 2.190389 2.770371 36 H 7.085981 4.062005 3.387844 2.227306 2.794240 37 Br 4.939320 4.315468 5.763248 6.594162 6.731842 26 27 28 29 30 26 H 0.000000 27 H 1.775218 0.000000 28 H 1.779105 1.770902 0.000000 29 C 2.767276 3.478591 2.765486 0.000000 30 H 3.783822 4.332516 3.768262 1.097286 0.000000 31 H 2.579311 3.788222 3.138921 1.099592 1.779935 32 H 3.107787 3.769594 2.554614 1.097497 1.771880 33 C 2.794321 2.767852 3.481199 2.516432 2.764638 34 H 3.806228 3.772972 4.328874 2.768504 2.563052 35 H 3.144534 2.563984 3.773129 3.481638 3.775677 36 H 2.617728 3.136762 3.808842 2.778076 3.124616 37 Br 7.611241 5.896407 7.050311 8.037235 8.233832 31 32 33 34 35 31 H 0.000000 32 H 1.780071 0.000000 33 C 2.780050 3.478268 0.000000 34 H 3.136915 3.773043 1.097456 0.000000 35 H 3.791681 4.333704 1.097646 1.771319 0.000000 36 H 2.588627 3.792178 1.099634 1.779330 1.775532 37 Br 8.810364 8.337471 6.545379 6.747919 5.674067 36 37 36 H 0.000000 37 Br 7.436132 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547448 2.330361 -0.315841 2 6 0 -0.713812 3.592632 0.538446 3 6 0 -1.605353 4.654030 -0.115398 4 1 0 -1.706457 5.542916 0.518917 5 1 0 -1.192761 4.977682 -1.079367 6 1 0 -2.612572 4.261680 -0.303712 7 1 0 -1.135944 3.315078 1.515459 8 1 0 0.275390 4.025687 0.748512 9 6 0 0.369590 1.275645 0.317656 10 1 0 1.387510 1.681159 0.434398 11 1 0 0.005326 1.056208 1.331687 12 6 0 0.426758 -0.011484 -0.507674 13 6 0 1.263892 -1.090194 -0.046127 14 1 0 1.390832 -1.900759 -0.760099 15 6 0 1.216758 -1.550136 1.390126 16 1 0 0.217297 -1.965598 1.588529 17 1 0 1.955753 -2.329825 1.586551 18 1 0 1.381116 -0.726843 2.089766 19 1 0 0.625221 0.209462 -1.564676 20 1 0 -1.522464 1.862443 -0.503426 21 1 0 -0.145091 2.613423 -1.301274 22 1 0 -0.746300 -0.450046 -0.564169 23 8 0 -2.166571 -0.584761 -0.901854 24 6 0 -2.970754 -1.413901 -0.137382 25 6 0 -2.963751 -1.016910 1.363043 26 1 0 -3.638637 -1.635009 1.972489 27 1 0 -1.952927 -1.113057 1.779241 28 1 0 -3.268716 0.031494 1.471352 29 6 0 -4.427502 -1.298450 -0.658525 30 1 0 -4.466137 -1.576569 -1.719277 31 1 0 -5.131315 -1.939971 -0.108797 32 1 0 -4.771644 -0.259760 -0.573748 33 6 0 -2.525345 -2.896629 -0.258458 34 1 0 -2.522216 -3.197105 -1.313974 35 1 0 -1.504061 -3.019516 0.124565 36 1 0 -3.177166 -3.589411 0.293245 37 35 0 3.555724 -0.475585 -0.224759 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5013649 0.2636086 0.1872685 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.7480039491 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000346 0.000302 -0.000605 Ang= 0.09 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= 20908800. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 4.51D-15 for 1807 766. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2640 2414. Error on total polarization charges = 0.01013 SCF Done: E(RB3LYP) = -3080.64349329 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0068 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 0.000024061 0.000002810 0.000006935 2 6 -0.000006265 0.000002157 -0.000008726 3 6 0.000000998 0.000020584 -0.000003149 4 1 0.000003870 0.000016114 -0.000006511 5 1 -0.000002082 -0.000017274 0.000008258 6 1 0.000003258 -0.000020979 -0.000029395 7 1 -0.000025692 -0.000037238 0.000025610 8 1 0.000036353 -0.000043305 -0.000033598 9 6 0.000079510 -0.000053371 -0.000005424 10 1 -0.000004113 -0.000010519 -0.000001643 11 1 0.000004416 -0.000001330 0.000008992 12 6 -0.000143214 0.000110833 0.000038459 13 6 -0.000515264 0.000348616 0.000402776 14 1 -0.000020508 0.000052553 -0.000000512 15 6 0.000615440 -0.000369700 -0.000338670 16 1 -0.000017132 0.000007722 -0.000019504 17 1 0.000003481 -0.000039429 0.000027557 18 1 -0.000087168 0.000054465 0.000007228 19 1 -0.000004534 0.000003109 -0.000011715 20 1 0.000029286 -0.000014394 -0.000010087 21 1 -0.000025471 -0.000008398 -0.000021847 22 1 0.000071662 0.000013080 -0.000120216 23 8 0.000094366 -0.000009829 0.000102703 24 6 -0.000091313 0.000025921 -0.000062509 25 6 -0.000005725 0.000013865 0.000006655 26 1 -0.000003042 -0.000005120 0.000008819 27 1 -0.000024177 0.000006065 -0.000002135 28 1 -0.000033261 0.000007804 -0.000018618 29 6 0.000022505 0.000001356 0.000020193 30 1 0.000004867 -0.000000520 0.000009193 31 1 -0.000001026 0.000001735 0.000011411 32 1 0.000000610 -0.000016881 0.000041327 33 6 0.000048107 0.000016472 -0.000018313 34 1 -0.000025433 -0.000030338 0.000002632 35 1 -0.000008307 0.000039442 0.000027840 36 1 -0.000004822 0.000004015 0.000016617 37 35 0.000005759 -0.000070093 -0.000060633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615440 RMS 0.000109316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656354 RMS 0.000063792 Search for a saddle point. Step number 91 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 57 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 85 86 88 89 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 --- -0.02791 -0.00036 0.00175 0.00247 0.00265 Eigenvalues --- 0.00347 0.00377 0.00511 0.00696 0.00907 Eigenvalues --- 0.01075 0.01599 0.02277 0.02449 0.02882 Eigenvalues --- 0.03392 0.03550 0.03702 0.03882 0.03993 Eigenvalues --- 0.04025 0.04166 0.04225 0.04490 0.04581 Eigenvalues --- 0.04603 0.04611 0.04718 0.04725 0.04851 Eigenvalues --- 0.04888 0.04918 0.04971 0.05539 0.05997 Eigenvalues --- 0.06406 0.06711 0.07018 0.07141 0.07392 Eigenvalues --- 0.07638 0.07687 0.07787 0.08897 0.09881 Eigenvalues --- 0.10207 0.11530 0.11712 0.11814 0.11999 Eigenvalues --- 0.12060 0.12335 0.12495 0.12689 0.12924 Eigenvalues --- 0.13370 0.13623 0.13650 0.14340 0.14491 Eigenvalues --- 0.14602 0.15024 0.16132 0.16424 0.17488 Eigenvalues --- 0.17675 0.18184 0.18975 0.20282 0.22186 Eigenvalues --- 0.22994 0.24351 0.24645 0.25778 0.27914 Eigenvalues --- 0.28468 0.29590 0.31422 0.31950 0.32309 Eigenvalues --- 0.32450 0.32494 0.32696 0.32766 0.32909 Eigenvalues --- 0.33033 0.33071 0.33209 0.33279 0.33333 Eigenvalues --- 0.33453 0.33551 0.33608 0.33673 0.33900 Eigenvalues --- 0.33908 0.34009 0.34093 0.34288 0.34329 Eigenvalues --- 0.34483 0.38196 0.43927 0.59327 1.40215 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A71 D40 1 -0.69346 0.39935 0.39476 -0.11016 0.10839 A36 R14 D53 D38 D52 1 -0.10836 -0.10470 -0.10187 -0.10179 -0.09398 RFO step: Lambda0=6.406809683D-08 Lambda=-3.86323363D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09834995 RMS(Int)= 0.00326934 Iteration 2 RMS(Cart)= 0.00658759 RMS(Int)= 0.00003479 Iteration 3 RMS(Cart)= 0.00002512 RMS(Int)= 0.00003269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89740 0.00000 0.00000 0.00034 0.00033 2.89773 R2 2.89979 0.00002 0.00000 0.00404 0.00404 2.90383 R3 2.07422 0.00000 0.00000 0.00014 0.00014 2.07436 R4 2.08135 0.00000 0.00000 0.00062 0.00062 2.08197 R5 2.89623 -0.00000 0.00000 -0.00029 -0.00029 2.89595 R6 2.07852 0.00000 0.00000 -0.00026 -0.00026 2.07826 R7 2.07886 -0.00000 0.00000 0.00054 0.00054 2.07939 R8 2.07241 0.00000 0.00000 -0.00007 -0.00007 2.07234 R9 2.07373 -0.00000 0.00000 0.00012 0.00012 2.07385 R10 2.07344 0.00000 0.00000 0.00010 0.00010 2.07354 R11 2.08233 0.00001 0.00000 0.00086 0.00086 2.08319 R12 2.07793 0.00001 0.00000 -0.00046 -0.00046 2.07746 R13 2.89143 0.00004 0.00000 0.00095 0.00095 2.89237 R14 2.72372 0.00000 0.00000 -0.00387 -0.00387 2.71985 R15 2.07479 0.00000 0.00000 0.00042 0.00042 2.07521 R16 2.36902 0.00005 0.00000 0.01703 0.01703 2.38605 R17 2.05528 -0.00000 0.00000 0.00067 0.00067 2.05595 R18 2.85129 -0.00066 0.00000 0.00218 0.00217 2.85345 R19 4.49665 0.00005 0.00000 0.01169 0.01170 4.50835 R20 2.07947 0.00001 0.00000 0.00087 0.00087 2.08034 R21 2.06371 -0.00001 0.00000 -0.00028 -0.00028 2.06342 R22 2.06519 -0.00001 0.00000 -0.00129 -0.00127 2.06392 R23 6.02022 -0.00001 0.00000 0.02452 0.02452 6.04473 R24 2.77046 -0.00003 0.00000 -0.04151 -0.04151 2.72896 R25 2.61753 0.00004 0.00000 0.00332 0.00332 2.62085 R26 2.93299 -0.00000 0.00000 0.00028 0.00028 2.93327 R27 2.93184 -0.00001 0.00000 -0.00245 -0.00245 2.92939 R28 2.93458 -0.00001 0.00000 -0.00142 -0.00142 2.93316 R29 2.07779 -0.00000 0.00000 -0.00044 -0.00044 2.07735 R30 2.07374 0.00001 0.00000 -0.00007 -0.00007 2.07367 R31 2.07344 -0.00004 0.00000 -0.00276 -0.00276 2.07068 R32 2.07357 0.00000 0.00000 0.00103 0.00103 2.07460 R33 2.07793 -0.00000 0.00000 -0.00043 -0.00043 2.07749 R34 2.07397 0.00003 0.00000 0.00054 0.00054 2.07451 R35 2.07389 0.00001 0.00000 0.00028 0.00028 2.07418 R36 2.07425 -0.00001 0.00000 0.00042 0.00042 2.07467 R37 2.07801 -0.00000 0.00000 0.00001 0.00001 2.07801 A1 1.98306 0.00001 0.00000 0.00184 0.00183 1.98489 A2 1.92815 -0.00001 0.00000 -0.00300 -0.00305 1.92510 A3 1.90347 0.00001 0.00000 -0.00571 -0.00573 1.89774 A4 1.88430 -0.00001 0.00000 0.01177 0.01176 1.89607 A5 1.90466 -0.00000 0.00000 -0.00342 -0.00342 1.90124 A6 1.85580 -0.00000 0.00000 -0.00161 -0.00162 1.85418 A7 1.97748 -0.00001 0.00000 -0.00344 -0.00345 1.97403 A8 1.90585 0.00000 0.00000 0.00131 0.00131 1.90716 A9 1.91019 0.00001 0.00000 0.00116 0.00115 1.91134 A10 1.90758 -0.00001 0.00000 0.00171 0.00171 1.90930 A11 1.90914 0.00000 0.00000 -0.00156 -0.00156 1.90757 A12 1.84920 0.00000 0.00000 0.00114 0.00114 1.85034 A13 1.94786 0.00000 0.00000 0.00118 0.00117 1.94904 A14 1.93938 -0.00000 0.00000 -0.00198 -0.00198 1.93740 A15 1.93861 -0.00000 0.00000 0.00041 0.00040 1.93901 A16 1.87937 0.00000 0.00000 0.00060 0.00060 1.87996 A17 1.88018 0.00000 0.00000 0.00040 0.00040 1.88058 A18 1.87532 -0.00000 0.00000 -0.00059 -0.00059 1.87474 A19 1.92074 0.00002 0.00000 -0.00809 -0.00809 1.91265 A20 1.89643 0.00000 0.00000 0.00926 0.00912 1.90555 A21 1.95826 -0.00005 0.00000 0.00603 0.00591 1.96417 A22 1.85642 -0.00001 0.00000 -0.00538 -0.00530 1.85112 A23 1.90944 0.00001 0.00000 -0.01364 -0.01363 1.89581 A24 1.91977 0.00003 0.00000 0.01142 0.01129 1.93107 A25 2.06980 0.00008 0.00000 0.00358 0.00365 2.07345 A26 1.93560 -0.00007 0.00000 -0.00932 -0.00933 1.92627 A27 1.85838 -0.00003 0.00000 0.00590 0.00587 1.86424 A28 1.93254 -0.00001 0.00000 -0.00278 -0.00287 1.92967 A29 1.87139 0.00003 0.00000 0.00377 0.00371 1.87510 A30 1.76823 -0.00002 0.00000 -0.00061 -0.00058 1.76765 A31 1.99912 0.00003 0.00000 -0.00010 -0.00009 1.99903 A32 2.11159 -0.00001 0.00000 0.00967 0.00962 2.12121 A33 1.91990 -0.00005 0.00000 -0.00750 -0.00745 1.91245 A34 1.98378 -0.00004 0.00000 -0.00847 -0.00844 1.97535 A35 1.60160 -0.00003 0.00000 0.01028 0.01027 1.61187 A36 1.75207 0.00010 0.00000 -0.00503 -0.00502 1.74705 A37 1.89135 -0.00003 0.00000 -0.00318 -0.00316 1.88819 A38 1.94734 -0.00003 0.00000 0.00362 0.00362 1.95096 A39 1.95526 0.00011 0.00000 0.00427 0.00421 1.95947 A40 1.88876 0.00002 0.00000 -0.00625 -0.00626 1.88250 A41 1.88136 -0.00002 0.00000 0.00116 0.00117 1.88253 A42 1.89751 -0.00005 0.00000 -0.00009 -0.00008 1.89743 A43 1.26291 -0.00007 0.00000 -0.01088 -0.01088 1.25203 A44 2.08326 0.00013 0.00000 0.00363 0.00363 2.08689 A45 1.95823 0.00008 0.00000 -0.00399 -0.00399 1.95424 A46 1.89147 -0.00008 0.00000 -0.00734 -0.00738 1.88409 A47 1.94120 0.00000 0.00000 0.00858 0.00859 1.94979 A48 1.88592 0.00000 0.00000 0.00031 0.00031 1.88622 A49 1.89473 -0.00007 0.00000 -0.00547 -0.00546 1.88927 A50 1.89038 0.00007 0.00000 0.00819 0.00820 1.89858 A51 1.97065 -0.00001 0.00000 0.00099 0.00099 1.97164 A52 1.92665 -0.00001 0.00000 0.00441 0.00441 1.93106 A53 1.91620 0.00002 0.00000 -0.00302 -0.00302 1.91318 A54 1.88170 -0.00001 0.00000 -0.00328 -0.00328 1.87842 A55 1.88791 -0.00000 0.00000 0.00217 0.00217 1.89009 A56 1.87790 0.00000 0.00000 -0.00142 -0.00141 1.87649 A57 1.91657 0.00001 0.00000 0.00441 0.00441 1.92097 A58 1.97104 0.00001 0.00000 0.00135 0.00134 1.97239 A59 1.91655 -0.00004 0.00000 -0.01110 -0.01110 1.90545 A60 1.88902 0.00000 0.00000 0.00100 0.00099 1.89001 A61 1.87917 0.00001 0.00000 0.00009 0.00009 1.87927 A62 1.88897 0.00002 0.00000 0.00436 0.00435 1.89332 A63 1.91476 0.00002 0.00000 0.00332 0.00331 1.91807 A64 1.92469 -0.00001 0.00000 0.00404 0.00403 1.92873 A65 1.97404 -0.00000 0.00000 -0.00631 -0.00630 1.96774 A66 1.87791 -0.00001 0.00000 0.00212 0.00210 1.88001 A67 1.88782 0.00001 0.00000 -0.00152 -0.00152 1.88630 A68 1.88170 -0.00001 0.00000 -0.00144 -0.00144 1.88026 A69 0.74902 -0.00010 0.00000 -0.00221 -0.00222 0.74680 A70 2.89748 -0.00027 0.00000 -0.01482 -0.01480 2.88268 A71 2.93258 0.00007 0.00000 0.02501 0.02494 2.95752 D1 3.11876 0.00004 0.00000 -0.09295 -0.09295 3.02581 D2 -1.03391 0.00003 0.00000 -0.09215 -0.09214 -1.12605 D3 0.98308 0.00003 0.00000 -0.08941 -0.08940 0.89368 D4 -1.04375 0.00003 0.00000 -0.07859 -0.07860 -1.12234 D5 1.08677 0.00002 0.00000 -0.07778 -0.07779 1.00897 D6 3.10376 0.00002 0.00000 -0.07504 -0.07505 3.02871 D7 0.98994 0.00003 0.00000 -0.08563 -0.08562 0.90432 D8 3.12045 0.00002 0.00000 -0.08482 -0.08482 3.03563 D9 -1.14574 0.00002 0.00000 -0.08208 -0.08208 -1.22782 D10 -1.08858 -0.00001 0.00000 -0.11166 -0.11164 -1.20021 D11 0.93760 -0.00000 0.00000 -0.11731 -0.11733 0.82027 D12 3.06416 -0.00000 0.00000 -0.09259 -0.09256 2.97160 D13 3.04965 0.00000 0.00000 -0.11764 -0.11765 2.93201 D14 -1.20735 0.00000 0.00000 -0.12329 -0.12334 -1.33069 D15 0.91920 0.00001 0.00000 -0.09858 -0.09857 0.82063 D16 1.03958 0.00001 0.00000 -0.12026 -0.12025 0.91933 D17 3.06576 0.00001 0.00000 -0.12591 -0.12594 2.93982 D18 -1.09087 0.00001 0.00000 -0.10119 -0.10117 -1.19204 D19 3.14011 -0.00002 0.00000 0.00749 0.00749 -3.13558 D20 -1.04507 -0.00002 0.00000 0.00769 0.00769 -1.03739 D21 1.04161 -0.00002 0.00000 0.00591 0.00591 1.04751 D22 1.01056 -0.00002 0.00000 0.00691 0.00691 1.01748 D23 3.10856 -0.00001 0.00000 0.00711 0.00711 3.11567 D24 -1.08794 -0.00002 0.00000 0.00533 0.00533 -1.08261 D25 -1.00681 -0.00002 0.00000 0.00547 0.00547 -1.00134 D26 1.09119 -0.00001 0.00000 0.00566 0.00567 1.09685 D27 -3.10532 -0.00002 0.00000 0.00388 0.00388 -3.10143 D28 3.12747 -0.00001 0.00000 0.08758 0.08752 -3.06819 D29 0.86272 -0.00001 0.00000 0.09787 0.09784 0.96056 D30 -1.04642 0.00005 0.00000 0.09975 0.09975 -0.94667 D31 0.99059 -0.00002 0.00000 0.10346 0.10341 1.09401 D32 -1.27416 -0.00001 0.00000 0.11375 0.11373 -1.16043 D33 3.09989 0.00005 0.00000 0.11563 0.11564 -3.06766 D34 -1.04254 -0.00003 0.00000 0.11134 0.11136 -0.93118 D35 2.97589 -0.00002 0.00000 0.12164 0.12168 3.09757 D36 1.06675 0.00004 0.00000 0.12352 0.12359 1.19034 D37 -2.96727 0.00001 0.00000 -0.01686 -0.01683 -2.98410 D38 0.83622 0.00006 0.00000 -0.01514 -0.01514 0.82108 D39 -1.19283 -0.00003 0.00000 -0.00870 -0.00867 -1.20150 D40 -0.70112 -0.00002 0.00000 -0.03013 -0.03011 -0.73123 D41 3.10236 0.00003 0.00000 -0.02841 -0.02841 3.07395 D42 1.07332 -0.00006 0.00000 -0.02197 -0.02194 1.05138 D43 1.21327 -0.00003 0.00000 -0.03020 -0.03023 1.18304 D44 -1.26643 0.00002 0.00000 -0.02847 -0.02853 -1.29496 D45 2.98771 -0.00007 0.00000 -0.02204 -0.02206 2.96565 D46 -1.63393 -0.00021 0.00000 -0.17351 -0.17338 -1.80731 D47 0.66256 -0.00014 0.00000 -0.17522 -0.17544 0.48712 D48 2.68381 -0.00011 0.00000 -0.16624 -0.16616 2.51765 D49 1.12688 0.00001 0.00000 0.02782 0.02782 1.15470 D50 -3.07857 -0.00000 0.00000 0.02027 0.02027 -3.05830 D51 -0.94649 -0.00001 0.00000 0.02587 0.02588 -0.92060 D52 -1.35813 0.00003 0.00000 0.02670 0.02671 -1.33142 D53 0.71960 0.00002 0.00000 0.01915 0.01916 0.73877 D54 2.85168 0.00001 0.00000 0.02475 0.02478 2.87646 D55 -3.04368 0.00002 0.00000 0.01954 0.01953 -3.02415 D56 -0.96595 0.00001 0.00000 0.01199 0.01199 -0.95396 D57 1.16613 0.00000 0.00000 0.01759 0.01760 1.18373 D58 1.80056 -0.00000 0.00000 0.00279 0.00287 1.80343 D59 -2.44121 0.00001 0.00000 0.00539 0.00544 -2.43578 D60 -0.44371 -0.00003 0.00000 -0.00166 -0.00160 -0.44531 D61 -0.78762 -0.00001 0.00000 -0.01049 -0.01048 -0.79809 D62 -2.86688 -0.00003 0.00000 -0.00985 -0.00984 -2.87671 D63 1.37265 -0.00002 0.00000 -0.00304 -0.00303 1.36962 D64 0.65829 -0.00013 0.00000 0.00716 0.00714 0.66543 D65 1.00029 -0.00012 0.00000 0.03673 0.03670 1.03699 D66 3.08117 -0.00012 0.00000 0.02989 0.02992 3.11109 D67 -1.12587 -0.00008 0.00000 0.04044 0.04043 -1.08544 D68 3.08984 -0.00002 0.00000 -0.08033 -0.08034 3.00950 D69 -1.08574 -0.00003 0.00000 -0.08071 -0.08072 -1.16647 D70 0.98171 -0.00002 0.00000 -0.08163 -0.08164 0.90007 D71 1.00571 0.00003 0.00000 -0.06904 -0.06904 0.93667 D72 3.11331 0.00002 0.00000 -0.06943 -0.06942 3.04388 D73 -1.10242 0.00003 0.00000 -0.07034 -0.07034 -1.17277 D74 -1.04086 -0.00001 0.00000 -0.07597 -0.07596 -1.11682 D75 1.06674 -0.00003 0.00000 -0.07635 -0.07635 0.99039 D76 3.13419 -0.00002 0.00000 -0.07727 -0.07726 3.05693 D77 1.01880 -0.00003 0.00000 0.09484 0.09481 1.11362 D78 3.12888 -0.00002 0.00000 0.10015 0.10013 -3.05417 D79 -1.04431 -0.00002 0.00000 0.09876 0.09874 -0.94557 D80 -3.13852 0.00002 0.00000 0.08588 0.08588 -3.05264 D81 -1.02844 0.00004 0.00000 0.09119 0.09120 -0.93725 D82 1.08155 0.00003 0.00000 0.08980 0.08981 1.17136 D83 -1.08915 -0.00002 0.00000 0.08399 0.08400 -1.00514 D84 1.02093 -0.00001 0.00000 0.08930 0.08932 1.11025 D85 3.13093 -0.00002 0.00000 0.08791 0.08793 -3.06433 D86 -0.97750 0.00006 0.00000 0.06402 0.06399 -0.91350 D87 1.08789 0.00006 0.00000 0.07111 0.07109 1.15899 D88 -3.08677 0.00004 0.00000 0.06784 0.06781 -3.01896 D89 -3.14018 0.00001 0.00000 0.06714 0.06713 -3.07304 D90 -1.07479 0.00001 0.00000 0.07422 0.07423 -1.00055 D91 1.03374 -0.00002 0.00000 0.07095 0.07095 1.10469 D92 1.09930 0.00001 0.00000 0.06527 0.06528 1.16458 D93 -3.11850 0.00001 0.00000 0.07235 0.07239 -3.04611 D94 -1.00998 -0.00002 0.00000 0.06908 0.06911 -0.94087 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.405299 0.001800 NO RMS Displacement 0.097969 0.001200 NO Predicted change in Energy=-1.738626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240276 -0.100650 -0.256077 2 6 0 0.657031 -0.086113 1.219545 3 6 0 2.171853 -0.206416 1.417789 4 1 0 2.443023 -0.199676 2.480348 5 1 0 2.552816 -1.138723 0.981862 6 1 0 2.700851 0.623313 0.932285 7 1 0 0.299948 0.842382 1.688454 8 1 0 0.154312 -0.907736 1.751539 9 6 0 -1.281010 -0.143454 -0.468497 10 1 0 -1.671911 -1.122166 -0.145144 11 1 0 -1.757613 0.604214 0.181428 12 6 0 -1.675878 0.081902 -1.929990 13 6 0 -3.073055 0.160294 -2.266560 14 1 0 -3.280868 0.166355 -3.334472 15 6 0 -4.030675 1.013699 -1.469872 16 1 0 -3.751007 2.068816 -1.612772 17 1 0 -5.061168 0.891439 -1.809605 18 1 0 -3.986302 0.797291 -0.400267 19 1 0 -1.162385 -0.638917 -2.580134 20 1 0 0.642154 0.779805 -0.774007 21 1 0 0.694083 -0.978438 -0.743273 22 1 0 -1.138482 1.166112 -2.290494 23 8 0 -0.146956 2.166287 -2.609798 24 6 0 -0.532101 3.491089 -2.751365 25 6 0 -1.186767 4.046868 -1.458345 26 1 0 -1.377774 5.128425 -1.505025 27 1 0 -2.144949 3.548291 -1.264795 28 1 0 -0.533335 3.849675 -0.601124 29 6 0 0.738374 4.329136 -3.045625 30 1 0 1.178088 4.022760 -4.003761 31 1 0 0.540379 5.409740 -3.086721 32 1 0 1.483641 4.141506 -2.261725 33 6 0 -1.534709 3.675736 -3.921787 34 1 0 -1.126937 3.227871 -4.837145 35 1 0 -2.484285 3.172273 -3.697859 36 1 0 -1.756692 4.732678 -4.128662 37 35 0 -4.085170 -1.981264 -1.981961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533413 0.000000 3 C 2.558125 1.532468 0.000000 4 H 3.514246 2.189130 1.096636 0.000000 5 H 2.820980 2.181394 1.097433 1.771814 0.000000 6 H 2.826792 2.182430 1.097271 1.772085 1.768938 7 H 2.161960 1.099767 2.162699 2.511126 3.082120 8 H 2.165479 1.100367 2.161876 2.504138 2.529541 9 C 1.536641 2.570754 3.935010 4.750502 4.218094 10 H 2.170774 2.891323 4.249221 4.967583 4.372497 11 H 2.163286 2.717489 4.198382 4.855576 4.717872 12 C 2.550874 3.923043 5.108404 6.041169 5.277372 13 C 3.884366 5.111476 6.420122 7.286278 6.624962 14 H 4.684684 6.025766 7.242590 8.167560 7.373319 15 C 4.577783 5.515174 6.949721 7.680188 7.347535 16 H 4.741049 5.665381 7.031448 7.763098 7.533831 17 H 5.612754 6.544399 7.996122 8.712469 8.359820 18 H 4.323315 4.996473 6.498895 7.115343 6.958340 19 H 2.767387 4.248933 5.223753 6.228996 5.171106 20 H 1.097706 2.173542 2.848962 3.846211 3.227143 21 H 1.101731 2.156448 2.729471 3.749266 2.540998 22 H 2.764872 4.136703 5.156891 6.119926 5.444838 23 O 3.290738 4.514817 5.218052 6.181858 5.577803 24 C 4.441128 5.475266 6.193929 7.060023 6.699914 25 C 4.547946 5.258538 6.135382 6.835336 6.843204 26 H 5.614372 6.225361 7.042955 7.672701 7.804567 27 H 4.474548 5.218422 6.318929 7.008768 7.006037 28 H 4.040124 4.496914 5.276924 5.895033 6.075713 29 C 5.258582 6.139439 6.522895 7.345226 7.029248 30 H 5.650410 6.666128 6.947425 7.840452 7.306656 31 H 6.202178 6.982975 7.381974 8.128829 7.967788 32 H 4.854325 5.538528 5.737324 6.500272 6.288467 33 C 5.554196 6.737101 7.571049 8.475170 7.995789 34 H 5.825334 7.130816 7.861333 8.833935 8.152826 35 H 5.475502 6.683248 7.698378 8.591778 8.115224 36 H 6.507370 7.592768 8.401860 9.254444 8.897340 37 Br 5.022437 6.027413 7.338851 8.105774 7.318263 6 7 8 9 10 6 H 0.000000 7 H 2.526681 0.000000 8 H 3.082230 1.757299 0.000000 9 C 4.290143 2.850217 2.751879 0.000000 10 H 4.829968 3.333130 2.641681 1.102379 0.000000 11 H 4.521288 2.561524 2.899431 1.099346 1.759086 12 C 5.257518 4.192297 4.228787 1.530578 2.153015 13 C 6.617022 5.242569 5.263242 2.556701 2.847511 14 H 7.361724 6.205565 6.230702 3.508451 3.797479 15 C 7.157946 5.362711 5.619922 3.146810 3.446824 16 H 7.084720 5.367725 5.952308 3.507761 4.081536 17 H 8.236431 6.401593 6.566583 4.142363 4.279264 18 H 6.820849 4.768305 4.968106 2.865007 3.017584 19 H 5.371676 4.749054 4.535345 2.172226 2.534230 20 H 2.678461 2.486913 3.076389 2.155064 3.060696 21 H 3.065977 3.063335 2.553515 2.161872 2.444656 22 H 5.041965 4.243338 4.723367 2.248322 3.181712 23 O 4.799701 4.519671 5.344310 3.347559 4.383370 24 C 5.678503 5.236406 6.332217 4.356862 5.419749 25 C 5.705209 4.730899 6.053920 4.306679 5.355257 26 H 6.547647 5.602073 7.027640 5.373682 6.403567 27 H 6.071608 4.692669 5.851585 3.874204 4.826028 28 H 4.818787 3.870445 5.351714 4.064688 5.120886 29 C 5.779983 5.895861 7.125920 5.542883 6.628647 30 H 6.183817 6.579305 7.647312 5.991877 7.034322 31 H 6.612861 6.612176 7.966700 6.403945 7.497526 32 H 4.905199 5.281029 6.585457 5.405538 6.491815 33 C 7.128763 6.547417 7.486497 5.155170 6.107513 34 H 7.397432 7.092955 7.883883 5.520386 6.421425 35 H 7.404125 6.495592 7.301000 4.782331 5.632401 36 H 7.897452 7.294040 8.369168 6.115533 7.082006 37 Br 7.831138 6.377632 5.750191 3.678510 3.152106 11 12 13 14 15 11 H 0.000000 12 C 2.176598 0.000000 13 C 2.814268 1.439281 0.000000 14 H 3.856628 2.134407 1.087960 0.000000 15 C 2.839239 2.573913 1.509983 2.181040 0.000000 16 H 3.055787 2.890435 2.128266 2.608570 1.100866 17 H 3.867840 3.482820 2.167020 2.453657 1.091917 18 H 2.311429 2.861800 2.173209 3.083062 1.092180 19 H 3.086405 1.098154 2.094690 2.388610 3.491548 20 H 2.588932 2.682655 4.051456 4.724660 4.730144 21 H 3.061155 2.854704 4.220005 4.881096 5.178793 22 H 2.609493 1.262643 2.180554 2.584419 3.010221 23 O 3.581234 2.672901 3.564250 3.787649 4.208463 24 C 4.293856 3.688555 4.217307 4.353113 4.474338 25 C 3.855722 4.022765 4.395084 4.792024 4.157891 26 H 4.843230 5.073150 5.304361 5.620568 4.895925 27 H 3.302904 3.560669 3.652867 4.124484 3.165782 28 H 3.555877 4.155407 4.778639 5.346679 4.585725 29 C 5.524388 5.011212 5.702033 5.793659 6.018218 30 H 6.149846 5.289235 6.000728 5.933136 6.527347 31 H 6.249371 5.885208 6.425438 6.492796 6.544762 32 H 5.383972 5.154900 6.050914 6.297076 6.388888 33 C 5.130332 4.111304 4.179069 3.963555 4.396382 34 H 5.698018 4.318566 4.450316 4.033650 4.967170 35 H 4.708699 3.650928 3.386338 3.130836 3.466221 36 H 5.968341 5.144940 5.109495 4.879053 5.105974 37 Br 4.096642 3.172388 2.385717 2.662415 3.038916 16 17 18 19 20 16 H 0.000000 17 H 1.772423 0.000000 18 H 1.772656 1.774946 0.000000 19 H 3.868924 4.258663 3.845650 0.000000 20 H 4.654561 5.797656 4.643554 2.920827 0.000000 21 H 5.458993 6.144625 5.017656 2.633592 1.759278 22 H 2.845956 3.961587 3.437887 1.828276 2.370577 23 O 3.740687 5.139555 4.636460 2.983479 2.432110 24 C 3.698730 5.306368 4.971490 4.181331 3.555261 25 C 3.242201 5.009103 4.417769 4.818256 3.806175 26 H 3.873635 5.622474 5.175290 5.870646 4.850256 27 H 2.211189 3.982464 3.421402 4.497584 3.958955 28 H 3.814224 5.541919 4.613066 4.945670 3.291772 29 C 5.226534 6.854211 6.464860 5.339580 4.215122 30 H 5.816417 7.317637 7.075291 5.407011 4.608177 31 H 5.634739 7.309131 6.998754 6.304149 5.176418 32 H 5.667338 7.321330 6.676008 5.473143 3.771265 33 C 3.581301 4.964830 5.166900 4.533750 4.799340 34 H 4.315754 5.486629 5.811160 4.477434 5.062786 35 H 2.677646 3.925307 4.332517 4.185916 4.903818 36 H 4.171709 5.572496 5.861687 5.621848 5.712563 37 Br 4.080578 3.038865 3.198734 3.271449 5.606269 21 22 23 24 25 21 H 0.000000 22 H 3.217341 0.000000 23 O 3.752407 1.444102 0.000000 24 C 5.051003 2.446552 1.386895 0.000000 25 C 5.413190 2.998927 2.437957 1.552217 0.000000 26 H 6.493583 4.046498 3.392594 2.224723 1.099284 27 H 5.368739 2.782052 2.776858 2.194183 1.097340 28 H 4.983717 3.228264 2.649124 2.179936 1.095758 29 C 5.785596 3.754668 2.377324 1.550168 2.511036 30 H 5.989743 4.057366 2.673082 2.185387 3.474516 31 H 6.806188 4.632594 3.349607 2.223488 2.737163 32 H 5.398419 3.966022 2.584858 2.173938 2.790242 33 C 6.060676 3.019325 2.434257 1.552161 2.515423 34 H 6.145644 3.276647 2.654882 2.184855 3.477158 35 H 6.004998 2.795808 2.767488 2.192833 2.732013 36 H 7.077005 4.059734 3.388888 2.222187 2.815270 37 Br 5.037983 4.322516 5.753772 6.569850 6.709195 26 27 28 29 30 26 H 0.000000 27 H 1.772877 0.000000 28 H 1.779133 1.768782 0.000000 29 C 2.736859 3.477733 2.796911 0.000000 30 H 3.741471 4.332393 3.812724 1.097833 0.000000 31 H 2.502041 3.741042 3.124877 1.099362 1.780828 32 H 3.119983 3.809519 2.628869 1.097782 1.772612 33 C 2.824124 2.729147 3.472724 2.522201 2.736131 34 H 3.844223 3.728365 4.322370 2.810999 2.576727 35 H 3.139972 2.485225 3.722210 3.485581 3.772252 36 H 2.680237 3.123341 3.836642 2.749758 3.022005 37 Br 7.622673 5.903793 6.965781 8.013683 8.236375 31 32 33 34 35 31 H 0.000000 32 H 1.782913 0.000000 33 C 2.830211 3.476087 0.000000 34 H 3.256452 3.779237 1.097606 0.000000 35 H 3.811606 4.329704 1.097868 1.772980 0.000000 36 H 2.611625 3.786119 1.099637 1.778478 1.774782 37 Br 8.788808 8.281198 6.501494 6.636137 5.662692 36 37 36 H 0.000000 37 Br 7.423420 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635775 2.323226 -0.321214 2 6 0 -0.889916 3.554397 0.556844 3 6 0 -1.777233 4.603818 -0.121273 4 1 0 -1.938637 5.475697 0.524006 5 1 0 -1.322972 4.958986 -1.055009 6 1 0 -2.760645 4.186842 -0.372343 7 1 0 -1.356155 3.236934 1.500944 8 1 0 0.071141 4.014045 0.832346 9 6 0 0.379582 1.336645 0.276259 10 1 0 1.383794 1.791363 0.271004 11 1 0 0.131795 1.158711 1.332432 12 6 0 0.437252 0.015506 -0.494412 13 6 0 1.277604 -1.041567 0.003521 14 1 0 1.388074 -1.887140 -0.672097 15 6 0 1.264056 -1.441894 1.459407 16 1 0 0.277182 -1.872827 1.688062 17 1 0 2.019195 -2.199603 1.678325 18 1 0 1.419678 -0.589643 2.124468 19 1 0 0.640680 0.201672 -1.557380 20 1 0 -1.575933 1.788503 -0.508653 21 1 0 -0.271191 2.659437 -1.305009 22 1 0 -0.742936 -0.430629 -0.543281 23 8 0 -2.152971 -0.552145 -0.830449 24 6 0 -2.913826 -1.484901 -0.141579 25 6 0 -2.888246 -1.237652 1.390606 26 1 0 -3.588182 -1.882415 1.940876 27 1 0 -1.883827 -1.416715 1.794627 28 1 0 -3.146200 -0.193292 1.599073 29 6 0 -4.380961 -1.355619 -0.625129 30 1 0 -4.450716 -1.613788 -1.689892 31 1 0 -5.075537 -2.000109 -0.067639 32 1 0 -4.707109 -0.313439 -0.512817 33 6 0 -2.425629 -2.933954 -0.408254 34 1 0 -2.366218 -3.115153 -1.489169 35 1 0 -1.422513 -3.085237 0.011493 36 1 0 -3.089701 -3.693535 0.029063 37 35 0 3.568836 -0.422558 -0.238814 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015291 0.2633488 0.1876407 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.7528956059 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999903 -0.003276 -0.000436 -0.013540 Ang= -1.60 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= 21274707. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 944. Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 1855 948. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2656. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2662 2383. Error on total polarization charges = 0.01026 SCF Done: E(RB3LYP) = -3080.64239596 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0068 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 0.000916868 -0.000747241 -0.000440057 2 6 -0.000263342 -0.000781719 0.000046514 3 6 0.000039357 0.000289739 0.000051322 4 1 0.000051180 0.000116920 0.000026438 5 1 0.000020077 -0.000008088 0.000147902 6 1 0.000036613 -0.000000537 -0.000019932 7 1 -0.000268938 -0.000127567 0.000103698 8 1 0.000161158 -0.000077279 0.000002669 9 6 0.000070467 -0.000886951 -0.000222658 10 1 -0.000509704 0.000800390 0.001105406 11 1 0.000563104 0.001022564 -0.000923643 12 6 -0.000407271 -0.000792951 0.000659025 13 6 -0.000895274 0.001119300 0.000772151 14 1 0.000010621 -0.001132694 0.000053308 15 6 0.001538991 0.000712768 -0.000965457 16 1 0.000025879 -0.000130248 0.000344179 17 1 0.000163799 -0.000595355 -0.000291269 18 1 0.000049079 -0.000097124 0.000127356 19 1 0.000405270 0.000960342 -0.000675654 20 1 -0.001118187 0.000314885 0.000639164 21 1 -0.000305420 0.000022046 -0.000331493 22 1 0.000040142 0.001810431 0.000396710 23 8 -0.001136127 -0.000744088 -0.002275897 24 6 -0.000360911 0.000162725 0.001623482 25 6 -0.000163432 -0.000073448 0.000250243 26 1 -0.000252461 0.000005235 -0.000163838 27 1 0.000257193 -0.000330139 0.000162436 28 1 0.000981900 0.000438029 0.000595426 29 6 0.000503474 -0.000459353 -0.000232148 30 1 0.000185855 -0.000074971 0.000329846 31 1 0.000002540 -0.000087861 -0.000456423 32 1 -0.000562842 0.000679573 -0.000271769 33 6 0.000566614 0.000079855 -0.000504228 34 1 0.000369456 0.000012461 0.000456451 35 1 0.000230737 -0.000234691 -0.000135781 36 1 -0.000337406 -0.000078511 0.000196876 37 35 -0.000609059 -0.001086449 -0.000180354 ------------------------------------------------------------------- Cartesian Forces: Max 0.002275897 RMS 0.000604091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001658083 RMS 0.000448824 Search for a saddle point. Step number 92 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.02785 0.00174 0.00243 0.00255 0.00272 Eigenvalues --- 0.00370 0.00406 0.00522 0.00702 0.00914 Eigenvalues --- 0.01075 0.01604 0.02280 0.02449 0.02881 Eigenvalues --- 0.03402 0.03550 0.03702 0.03899 0.04014 Eigenvalues --- 0.04028 0.04166 0.04228 0.04491 0.04582 Eigenvalues --- 0.04605 0.04612 0.04718 0.04725 0.04851 Eigenvalues --- 0.04889 0.04921 0.04975 0.05540 0.06003 Eigenvalues --- 0.06406 0.06707 0.07044 0.07142 0.07393 Eigenvalues --- 0.07639 0.07696 0.07816 0.08909 0.09887 Eigenvalues --- 0.10208 0.11526 0.11744 0.11827 0.11999 Eigenvalues --- 0.12070 0.12335 0.12495 0.12687 0.12918 Eigenvalues --- 0.13371 0.13622 0.13656 0.14339 0.14496 Eigenvalues --- 0.14602 0.15018 0.16132 0.16418 0.17489 Eigenvalues --- 0.17698 0.18182 0.18980 0.20282 0.22191 Eigenvalues --- 0.23002 0.24353 0.24646 0.25778 0.27920 Eigenvalues --- 0.28468 0.29591 0.31422 0.31950 0.32309 Eigenvalues --- 0.32450 0.32496 0.32696 0.32768 0.32910 Eigenvalues --- 0.33027 0.33068 0.33199 0.33278 0.33333 Eigenvalues --- 0.33453 0.33546 0.33605 0.33674 0.33890 Eigenvalues --- 0.33915 0.34007 0.34093 0.34288 0.34326 Eigenvalues --- 0.34483 0.38196 0.43927 0.59352 1.40244 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 A71 1 -0.69560 0.39933 0.39520 -0.10832 -0.10723 D40 R14 D38 D53 D52 1 0.10588 -0.10485 -0.10305 -0.10016 -0.09177 RFO step: Lambda0=3.807852179D-05 Lambda=-1.53158370D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07092051 RMS(Int)= 0.00162905 Iteration 2 RMS(Cart)= 0.00295533 RMS(Int)= 0.00001643 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00001624 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89773 0.00022 0.00000 0.00004 0.00004 2.89777 R2 2.90383 -0.00066 0.00000 -0.00288 -0.00288 2.90095 R3 2.07436 -0.00046 0.00000 -0.00055 -0.00055 2.07382 R4 2.08197 0.00001 0.00000 -0.00055 -0.00055 2.08142 R5 2.89595 0.00019 0.00000 0.00029 0.00029 2.89624 R6 2.07826 0.00002 0.00000 0.00023 0.00023 2.07849 R7 2.07939 -0.00001 0.00000 -0.00041 -0.00041 2.07898 R8 2.07234 0.00004 0.00000 0.00010 0.00010 2.07244 R9 2.07385 -0.00004 0.00000 -0.00013 -0.00013 2.07372 R10 2.07354 0.00003 0.00000 -0.00004 -0.00004 2.07350 R11 2.08319 -0.00021 0.00000 -0.00094 -0.00094 2.08225 R12 2.07746 -0.00010 0.00000 0.00034 0.00034 2.07781 R13 2.89237 -0.00004 0.00000 -0.00058 -0.00058 2.89179 R14 2.71985 -0.00032 0.00000 0.00398 0.00398 2.72383 R15 2.07521 -0.00004 0.00000 -0.00027 -0.00027 2.07494 R16 2.38605 0.00108 0.00000 -0.01532 -0.01532 2.37073 R17 2.05595 -0.00006 0.00000 -0.00056 -0.00056 2.05539 R18 2.85345 -0.00155 0.00000 -0.00285 -0.00285 2.85060 R19 4.50835 0.00090 0.00000 -0.00826 -0.00825 4.50010 R20 2.08034 -0.00017 0.00000 -0.00085 -0.00085 2.07948 R21 2.06342 0.00000 0.00000 0.00029 0.00029 2.06372 R22 2.06392 -0.00002 0.00000 0.00104 0.00105 2.06497 R23 6.04473 0.00025 0.00000 -0.00736 -0.00736 6.03737 R24 2.72896 -0.00021 0.00000 0.03938 0.03938 2.76833 R25 2.62085 -0.00047 0.00000 -0.00301 -0.00301 2.61784 R26 2.93327 0.00041 0.00000 0.00011 0.00011 2.93337 R27 2.92939 0.00025 0.00000 0.00248 0.00248 2.93187 R28 2.93316 -0.00058 0.00000 0.00060 0.00060 2.93376 R29 2.07735 0.00006 0.00000 0.00046 0.00046 2.07781 R30 2.07367 -0.00004 0.00000 0.00017 0.00017 2.07384 R31 2.07068 0.00097 0.00000 0.00274 0.00274 2.07343 R32 2.07460 -0.00021 0.00000 -0.00084 -0.00084 2.07376 R33 2.07749 -0.00006 0.00000 0.00027 0.00027 2.07777 R34 2.07451 -0.00069 0.00000 -0.00086 -0.00086 2.07365 R35 2.07418 -0.00026 0.00000 -0.00062 -0.00062 2.07355 R36 2.07467 -0.00012 0.00000 -0.00041 -0.00041 2.07426 R37 2.07801 -0.00004 0.00000 0.00002 0.00002 2.07803 A1 1.98489 -0.00026 0.00000 -0.00332 -0.00333 1.98156 A2 1.92510 0.00053 0.00000 0.00272 0.00266 1.92777 A3 1.89774 0.00002 0.00000 0.00524 0.00523 1.90297 A4 1.89607 -0.00078 0.00000 -0.01081 -0.01081 1.88526 A5 1.90124 0.00027 0.00000 0.00366 0.00367 1.90491 A6 1.85418 0.00025 0.00000 0.00302 0.00302 1.85719 A7 1.97403 0.00030 0.00000 0.00345 0.00344 1.97747 A8 1.90716 -0.00016 0.00000 -0.00205 -0.00205 1.90511 A9 1.91134 -0.00000 0.00000 -0.00023 -0.00024 1.91110 A10 1.90930 -0.00012 0.00000 -0.00201 -0.00201 1.90729 A11 1.90757 -0.00004 0.00000 0.00161 0.00160 1.90917 A12 1.85034 0.00000 0.00000 -0.00106 -0.00106 1.84929 A13 1.94904 0.00002 0.00000 -0.00093 -0.00093 1.94811 A14 1.93740 0.00009 0.00000 0.00180 0.00180 1.93920 A15 1.93901 0.00001 0.00000 -0.00034 -0.00034 1.93868 A16 1.87996 -0.00005 0.00000 -0.00049 -0.00049 1.87947 A17 1.88058 -0.00006 0.00000 -0.00053 -0.00053 1.88006 A18 1.87474 -0.00002 0.00000 0.00047 0.00047 1.87520 A19 1.91265 -0.00017 0.00000 0.00636 0.00634 1.91900 A20 1.90555 -0.00011 0.00000 -0.00768 -0.00776 1.89779 A21 1.96417 0.00046 0.00000 -0.00236 -0.00243 1.96173 A22 1.85112 0.00008 0.00000 0.00368 0.00374 1.85486 A23 1.89581 0.00022 0.00000 0.01048 0.01047 1.90628 A24 1.93107 -0.00050 0.00000 -0.00985 -0.00992 1.92115 A25 2.07345 -0.00072 0.00000 -0.00362 -0.00360 2.06984 A26 1.92627 0.00069 0.00000 0.00801 0.00802 1.93428 A27 1.86424 0.00037 0.00000 -0.00370 -0.00372 1.86053 A28 1.92967 -0.00012 0.00000 0.00043 0.00041 1.93008 A29 1.87510 0.00020 0.00000 -0.00180 -0.00183 1.87327 A30 1.76765 -0.00036 0.00000 0.00072 0.00073 1.76838 A31 1.99903 -0.00001 0.00000 -0.00077 -0.00076 1.99827 A32 2.12121 -0.00034 0.00000 -0.00682 -0.00685 2.11437 A33 1.91245 0.00020 0.00000 0.00516 0.00519 1.91763 A34 1.97535 0.00030 0.00000 0.00701 0.00703 1.98238 A35 1.61187 -0.00041 0.00000 -0.00949 -0.00950 1.60237 A36 1.74705 0.00027 0.00000 0.00537 0.00538 1.75244 A37 1.88819 0.00019 0.00000 0.00304 0.00304 1.89123 A38 1.95096 -0.00053 0.00000 -0.00378 -0.00378 1.94718 A39 1.95947 -0.00002 0.00000 -0.00336 -0.00338 1.95608 A40 1.88250 0.00028 0.00000 0.00519 0.00519 1.88769 A41 1.88253 -0.00006 0.00000 -0.00105 -0.00105 1.88148 A42 1.89743 0.00018 0.00000 0.00042 0.00042 1.89785 A43 1.25203 0.00008 0.00000 0.00471 0.00471 1.25674 A44 2.08689 -0.00142 0.00000 -0.00419 -0.00419 2.08270 A45 1.95424 -0.00014 0.00000 0.00283 0.00283 1.95707 A46 1.88409 0.00091 0.00000 0.00701 0.00697 1.89106 A47 1.94979 -0.00101 0.00000 -0.00859 -0.00859 1.94120 A48 1.88622 -0.00049 0.00000 -0.00018 -0.00017 1.88605 A49 1.88927 0.00127 0.00000 0.00651 0.00652 1.89578 A50 1.89858 -0.00058 0.00000 -0.00777 -0.00777 1.89081 A51 1.97164 -0.00006 0.00000 -0.00066 -0.00066 1.97097 A52 1.93106 -0.00002 0.00000 -0.00342 -0.00342 1.92764 A53 1.91318 -0.00012 0.00000 0.00217 0.00217 1.91535 A54 1.87842 0.00010 0.00000 0.00247 0.00247 1.88089 A55 1.89009 -0.00005 0.00000 -0.00222 -0.00222 1.88787 A56 1.87649 0.00017 0.00000 0.00179 0.00179 1.87828 A57 1.92097 0.00015 0.00000 -0.00260 -0.00261 1.91836 A58 1.97239 -0.00003 0.00000 -0.00128 -0.00129 1.97110 A59 1.90545 0.00026 0.00000 0.00837 0.00837 1.91382 A60 1.89001 -0.00013 0.00000 -0.00099 -0.00100 1.88901 A61 1.87927 -0.00008 0.00000 0.00015 0.00015 1.87941 A62 1.89332 -0.00018 0.00000 -0.00367 -0.00367 1.88965 A63 1.91807 -0.00079 0.00000 -0.00580 -0.00581 1.91227 A64 1.92873 0.00000 0.00000 -0.00239 -0.00240 1.92633 A65 1.96774 0.00031 0.00000 0.00624 0.00625 1.97399 A66 1.88001 0.00022 0.00000 -0.00121 -0.00123 1.87878 A67 1.88630 0.00034 0.00000 0.00218 0.00219 1.88849 A68 1.88026 -0.00006 0.00000 0.00090 0.00089 1.88115 A69 0.74680 -0.00036 0.00000 -0.00025 -0.00026 0.74654 A70 2.88268 0.00166 0.00000 0.01168 0.01169 2.89437 A71 2.95752 -0.00162 0.00000 -0.02101 -0.02103 2.93649 D1 3.02581 0.00061 0.00000 0.05866 0.05866 3.08447 D2 -1.12605 0.00054 0.00000 0.05694 0.05694 -1.06911 D3 0.89368 0.00045 0.00000 0.05439 0.05440 0.94808 D4 -1.12234 -0.00019 0.00000 0.04422 0.04421 -1.07814 D5 1.00897 -0.00026 0.00000 0.04250 0.04249 1.05146 D6 3.02871 -0.00035 0.00000 0.03995 0.03994 3.06865 D7 0.90432 0.00042 0.00000 0.05240 0.05241 0.95672 D8 3.03563 0.00035 0.00000 0.05068 0.05069 3.08632 D9 -1.22782 0.00027 0.00000 0.04813 0.04814 -1.17968 D10 -1.20021 0.00057 0.00000 0.07572 0.07575 -1.12447 D11 0.82027 0.00050 0.00000 0.07937 0.07937 0.89964 D12 2.97160 0.00010 0.00000 0.05954 0.05957 3.03116 D13 2.93201 0.00064 0.00000 0.08257 0.08256 3.01457 D14 -1.33069 0.00058 0.00000 0.08622 0.08618 -1.24451 D15 0.82063 0.00018 0.00000 0.06639 0.06638 0.88701 D16 0.91933 0.00062 0.00000 0.08286 0.08287 1.00220 D17 2.93982 0.00055 0.00000 0.08651 0.08649 3.02631 D18 -1.19204 0.00015 0.00000 0.06668 0.06669 -1.12535 D19 -3.13558 -0.00016 0.00000 -0.00742 -0.00742 3.14018 D20 -1.03739 -0.00016 0.00000 -0.00745 -0.00745 -1.04483 D21 1.04751 -0.00011 0.00000 -0.00589 -0.00589 1.04162 D22 1.01748 -0.00007 0.00000 -0.00568 -0.00568 1.01179 D23 3.11567 -0.00007 0.00000 -0.00571 -0.00571 3.10997 D24 -1.08261 -0.00002 0.00000 -0.00415 -0.00415 -1.08676 D25 -1.00134 0.00001 0.00000 -0.00420 -0.00419 -1.00554 D26 1.09685 0.00002 0.00000 -0.00422 -0.00422 1.09264 D27 -3.10143 0.00006 0.00000 -0.00266 -0.00266 -3.10409 D28 -3.06819 -0.00030 0.00000 -0.05522 -0.05524 -3.12343 D29 0.96056 -0.00014 0.00000 -0.06060 -0.06061 0.89995 D30 -0.94667 -0.00022 0.00000 -0.06319 -0.06319 -1.00986 D31 1.09401 -0.00053 0.00000 -0.06899 -0.06901 1.02499 D32 -1.16043 -0.00038 0.00000 -0.07437 -0.07439 -1.23482 D33 -3.06766 -0.00045 0.00000 -0.07696 -0.07697 3.13856 D34 -0.93118 -0.00048 0.00000 -0.07404 -0.07402 -1.00521 D35 3.09757 -0.00032 0.00000 -0.07943 -0.07940 3.01817 D36 1.19034 -0.00040 0.00000 -0.08202 -0.08198 1.10836 D37 -2.98410 0.00032 0.00000 0.01874 0.01875 -2.96535 D38 0.82108 0.00026 0.00000 0.01687 0.01687 0.83795 D39 -1.20150 -0.00005 0.00000 0.00987 0.00988 -1.19162 D40 -0.73123 0.00054 0.00000 0.02761 0.02762 -0.70361 D41 3.07395 0.00048 0.00000 0.02574 0.02573 3.09969 D42 1.05138 0.00016 0.00000 0.01874 0.01874 1.07012 D43 1.18304 0.00016 0.00000 0.02773 0.02772 1.21077 D44 -1.29496 0.00010 0.00000 0.02586 0.02584 -1.26912 D45 2.96565 -0.00021 0.00000 0.01886 0.01885 2.98450 D46 -1.80731 0.00101 0.00000 0.10804 0.10807 -1.69923 D47 0.48712 0.00114 0.00000 0.11025 0.11019 0.59730 D48 2.51765 0.00028 0.00000 0.10156 0.10159 2.61924 D49 1.15470 -0.00026 0.00000 -0.01612 -0.01612 1.13858 D50 -3.05830 -0.00011 0.00000 -0.01005 -0.01006 -3.06835 D51 -0.92060 -0.00029 0.00000 -0.01477 -0.01476 -0.93536 D52 -1.33142 -0.00022 0.00000 -0.01538 -0.01537 -1.34680 D53 0.73877 -0.00007 0.00000 -0.00931 -0.00931 0.72946 D54 2.87646 -0.00025 0.00000 -0.01403 -0.01401 2.86245 D55 -3.02415 0.00004 0.00000 -0.00888 -0.00889 -3.03304 D56 -0.95396 0.00019 0.00000 -0.00281 -0.00282 -0.95678 D57 1.18373 0.00000 0.00000 -0.00753 -0.00752 1.17621 D58 1.80343 -0.00029 0.00000 -0.00232 -0.00228 1.80115 D59 -2.43578 -0.00042 0.00000 -0.00596 -0.00594 -2.44172 D60 -0.44531 -0.00016 0.00000 -0.00014 -0.00014 -0.44545 D61 -0.79809 -0.00009 0.00000 0.00635 0.00635 -0.79174 D62 -2.87671 -0.00026 0.00000 0.00529 0.00529 -2.87142 D63 1.36962 -0.00066 0.00000 -0.00050 -0.00050 1.36912 D64 0.66543 -0.00021 0.00000 -0.00291 -0.00293 0.66250 D65 1.03699 0.00105 0.00000 -0.01108 -0.01110 1.02590 D66 3.11109 0.00095 0.00000 -0.00514 -0.00512 3.10597 D67 -1.08544 0.00022 0.00000 -0.01535 -0.01536 -1.10080 D68 3.00950 0.00063 0.00000 0.05928 0.05927 3.06877 D69 -1.16647 0.00071 0.00000 0.05955 0.05954 -1.10693 D70 0.90007 0.00082 0.00000 0.06102 0.06100 0.96107 D71 0.93667 -0.00010 0.00000 0.04908 0.04909 0.98575 D72 3.04388 -0.00002 0.00000 0.04935 0.04936 3.09324 D73 -1.17277 0.00009 0.00000 0.05082 0.05082 -1.12194 D74 -1.11682 0.00016 0.00000 0.05485 0.05486 -1.06197 D75 0.99039 0.00023 0.00000 0.05512 0.05513 1.04552 D76 3.05693 0.00035 0.00000 0.05659 0.05659 3.11352 D77 1.11362 -0.00058 0.00000 -0.06551 -0.06553 1.04808 D78 -3.05417 -0.00066 0.00000 -0.06954 -0.06955 -3.12372 D79 -0.94557 -0.00073 0.00000 -0.06917 -0.06919 -1.01475 D80 -3.05264 -0.00049 0.00000 -0.05816 -0.05816 -3.11080 D81 -0.93725 -0.00058 0.00000 -0.06218 -0.06218 -0.99943 D82 1.17136 -0.00064 0.00000 -0.06182 -0.06182 1.10954 D83 -1.00514 0.00044 0.00000 -0.05475 -0.05474 -1.05988 D84 1.11025 0.00035 0.00000 -0.05877 -0.05875 1.05150 D85 -3.06433 0.00029 0.00000 -0.05840 -0.05839 -3.12272 D86 -0.91350 -0.00010 0.00000 -0.03754 -0.03758 -0.95108 D87 1.15899 -0.00032 0.00000 -0.04414 -0.04416 1.11483 D88 -3.01896 -0.00018 0.00000 -0.04042 -0.04045 -3.05940 D89 -3.07304 -0.00015 0.00000 -0.03997 -0.03998 -3.11303 D90 -1.00055 -0.00037 0.00000 -0.04657 -0.04656 -1.04712 D91 1.10469 -0.00023 0.00000 -0.04285 -0.04285 1.06184 D92 1.16458 0.00004 0.00000 -0.03912 -0.03910 1.12548 D93 -3.04611 -0.00018 0.00000 -0.04572 -0.04569 -3.09180 D94 -0.94087 -0.00004 0.00000 -0.04200 -0.04197 -0.98284 Item Value Threshold Converged? Maximum Force 0.001658 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.319292 0.001800 NO RMS Displacement 0.071031 0.001200 NO Predicted change in Energy=-9.323991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232325 -0.103890 -0.239783 2 6 0 0.635745 -0.124379 1.239493 3 6 0 2.150898 -0.210602 1.453536 4 1 0 2.408362 -0.222022 2.519511 5 1 0 2.562676 -1.121737 1.001337 6 1 0 2.663456 0.644553 0.995327 7 1 0 0.250448 0.780886 1.731220 8 1 0 0.147125 -0.972564 1.741649 9 6 0 -1.286780 -0.097930 -0.460844 10 1 0 -1.725083 -1.036434 -0.085028 11 1 0 -1.727915 0.710446 0.139897 12 6 0 -1.660956 0.078355 -1.934154 13 6 0 -3.056801 0.125870 -2.290471 14 1 0 -3.251119 0.078741 -3.359598 15 6 0 -4.024138 1.006702 -1.539544 16 1 0 -3.742797 2.056441 -1.712195 17 1 0 -5.049077 0.867063 -1.889723 18 1 0 -3.993425 0.825441 -0.462384 19 1 0 -1.126682 -0.646823 -2.562089 20 1 0 0.651503 0.778723 -0.739392 21 1 0 0.667086 -0.982006 -0.742835 22 1 0 -1.142651 1.157599 -2.308923 23 8 0 -0.148220 2.166653 -2.681699 24 6 0 -0.527873 3.496532 -2.761322 25 6 0 -1.094516 4.024488 -1.416060 26 1 0 -1.332016 5.097721 -1.443022 27 1 0 -2.012019 3.485093 -1.148487 28 1 0 -0.364373 3.855721 -0.614638 29 6 0 0.723069 4.340907 -3.120858 30 1 0 1.130849 4.012868 -4.085412 31 1 0 0.509111 5.417423 -3.186046 32 1 0 1.500810 4.190128 -2.361573 33 6 0 -1.596077 3.710767 -3.867324 34 1 0 -1.222475 3.315804 -4.820447 35 1 0 -2.516780 3.166843 -3.619765 36 1 0 -1.859745 4.768289 -4.013444 37 35 0 -4.055145 -2.007263 -1.938516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533436 0.000000 3 C 2.561180 1.532624 0.000000 4 H 3.516078 2.188642 1.096687 0.000000 5 H 2.829652 2.182774 1.097366 1.771483 0.000000 6 H 2.827731 2.182311 1.097251 1.771769 1.769172 7 H 2.160558 1.099888 2.161451 2.506756 3.082061 8 H 2.165162 1.100150 2.163031 2.506307 2.530849 9 C 1.535117 2.566700 3.936392 4.748894 4.243167 10 H 2.173715 2.856521 4.251166 4.953006 4.424064 11 H 2.156349 2.737323 4.197520 4.862186 4.744275 12 C 2.547276 3.922751 5.107854 6.040258 5.281704 13 C 3.882842 5.114506 6.422690 7.288688 6.631067 14 H 4.679848 6.024999 7.240979 8.166034 7.366078 15 C 4.586967 5.542284 6.969321 7.704723 7.373768 16 H 4.757795 5.713148 7.063779 7.806119 7.564592 17 H 5.617674 6.564462 8.011142 8.731601 8.381667 18 H 4.332455 5.022724 6.518960 7.139451 6.994028 19 H 2.744955 4.222691 5.201737 6.204809 5.151205 20 H 1.097417 2.175277 2.834764 3.835166 3.208499 21 H 1.101439 2.160123 2.760582 3.775252 2.579714 22 H 2.786261 4.171021 5.184162 6.150352 5.466502 23 O 3.356058 4.608597 5.295040 6.268530 5.632691 24 C 4.460840 5.520102 6.219621 7.094810 6.710999 25 C 4.493065 5.221002 6.058324 6.766959 6.760362 26 H 5.563425 6.191793 6.978469 7.615233 7.734673 27 H 4.329390 5.073597 6.144800 6.836424 6.839039 28 H 4.021826 4.503247 5.209503 5.842854 5.996172 29 C 5.319552 6.241719 6.609085 7.448107 7.086403 30 H 5.704726 6.761402 7.039755 7.949299 7.368128 31 H 6.264341 7.093166 7.476353 8.244021 8.031931 32 H 4.954759 5.686034 5.860384 6.641966 6.375941 33 C 5.572585 6.765276 7.597928 8.502590 8.021981 34 H 5.898578 7.211845 7.948462 8.920436 8.240892 35 H 5.447893 6.662052 7.676766 8.569256 8.096133 36 H 6.508103 7.599936 8.412045 9.262800 8.910569 37 Br 4.989081 5.970716 7.297191 8.052206 7.295372 6 7 8 9 10 6 H 0.000000 7 H 2.526407 0.000000 8 H 3.082853 1.756523 0.000000 9 C 4.275053 2.817895 2.769846 0.000000 10 H 4.822049 3.241008 2.616485 1.101879 0.000000 11 H 4.474398 2.539919 2.985617 1.099528 1.761304 12 C 5.253853 4.193088 4.229080 1.530270 2.160123 13 C 6.617163 5.247947 5.265899 2.555503 2.826376 14 H 7.366662 6.218553 6.219005 3.506082 3.780900 15 C 7.161050 5.387112 5.664200 3.142759 3.402304 16 H 7.096772 5.424956 6.019585 3.498458 4.035432 17 H 8.237487 6.419004 6.600879 4.138573 4.234284 18 H 6.817015 4.777482 5.023419 2.859815 2.958775 19 H 5.356118 4.729412 4.500094 2.177646 2.577927 20 H 2.659926 2.502954 3.078469 2.145472 3.061234 21 H 3.106830 3.066321 2.538328 2.163031 2.481561 22 H 5.066333 4.290151 4.754813 2.238866 3.177847 23 O 4.872661 4.642536 5.432119 3.369992 4.414630 24 C 5.694803 5.306925 6.380062 4.334547 5.398485 25 C 5.600099 4.715427 6.040143 4.236004 5.270882 26 H 6.460654 5.587045 7.012728 5.287864 6.294959 27 H 5.875770 4.552385 5.734588 3.719796 4.653760 28 H 4.698014 3.916078 5.396857 4.062739 5.105409 29 C 5.862688 6.036537 7.225556 5.551436 6.642703 30 H 6.285566 6.712230 7.731552 5.990083 7.046622 31 H 6.701147 6.763423 8.077447 6.408671 7.500680 32 H 5.019126 5.471498 6.732183 5.456269 6.550267 33 C 7.154765 6.583126 7.512185 5.119174 6.071105 34 H 7.487273 7.177719 7.957826 5.537495 6.451262 35 H 7.382131 6.479458 7.278450 4.706423 5.548755 36 H 7.909004 7.304346 8.372934 6.052218 7.010378 37 Br 7.796099 6.307050 5.680959 3.673270 3.131632 11 12 13 14 15 11 H 0.000000 12 C 2.169265 0.000000 13 C 2.830964 1.441390 0.000000 14 H 3.868548 2.135535 1.087664 0.000000 15 C 2.860233 2.569470 1.508475 2.184323 0.000000 16 H 3.049868 2.880304 2.128872 2.620493 1.100415 17 H 3.895382 3.478994 2.163130 2.452476 1.092073 18 H 2.347019 2.857386 2.169923 3.082601 1.092736 19 H 3.082918 1.098013 2.096709 2.382372 3.489268 20 H 2.537606 2.695448 4.072295 4.752464 4.749088 21 H 3.062620 2.821947 4.182093 4.829592 5.157256 22 H 2.557185 1.254535 2.174574 2.591040 2.986249 23 O 3.546459 2.684806 3.574590 3.800908 4.203896 24 C 4.197552 3.694864 4.240110 4.410815 4.462719 25 C 3.715517 4.020105 4.451334 4.898693 4.207727 26 H 4.680870 5.054053 5.330324 5.704943 4.898293 27 H 3.072346 3.513742 3.698658 4.245894 3.216205 28 H 3.510174 4.206037 4.895853 5.489416 4.729296 29 C 5.460777 5.026051 5.722193 5.832428 6.012774 30 H 6.077151 5.282280 5.988905 5.933448 6.487864 31 H 6.182379 5.897633 6.443470 6.532302 6.535731 32 H 5.365650 5.204434 6.106969 6.362419 6.429229 33 C 5.007706 4.115310 4.179912 4.023501 4.315786 34 H 5.625688 4.359361 4.465557 4.089994 4.893423 35 H 4.559742 3.621115 3.362463 3.184857 3.356435 36 H 5.808073 5.134048 5.094470 4.935108 4.995429 37 Br 4.137844 3.175211 2.381349 2.649028 3.040416 16 17 18 19 20 16 H 0.000000 17 H 1.775529 0.000000 18 H 1.772062 1.775790 0.000000 19 H 3.856684 4.257829 3.846366 0.000000 20 H 4.678544 5.816157 4.653415 2.918278 0.000000 21 H 5.442323 6.116284 5.006583 2.576749 1.760801 22 H 2.815094 3.939581 3.412761 1.822165 2.413703 23 O 3.724657 5.131721 4.637866 2.981164 2.517630 24 C 3.675631 5.302365 4.942660 4.191140 3.586867 25 C 3.312747 5.082543 4.421207 4.809944 3.747193 26 H 3.890206 5.649297 5.128072 5.856130 4.804496 27 H 2.313959 4.077651 3.386806 4.455875 3.819181 28 H 3.981933 5.701261 4.730306 4.964532 3.242759 29 C 5.210285 6.848427 6.455331 5.348948 4.285516 30 H 5.763002 7.273832 7.038765 5.397192 4.678175 31 H 5.616685 7.299293 6.984086 6.311911 5.246325 32 H 5.698221 7.359784 6.716744 5.508177 3.871754 33 C 3.462626 4.890886 5.066162 4.573025 4.840708 34 H 4.195146 5.406326 5.733479 4.561991 5.157865 35 H 2.524863 3.833348 4.199011 4.194651 4.902824 36 H 4.024395 5.468235 5.719149 5.653959 5.739549 37 Br 4.081970 3.041716 3.194837 3.288699 5.599300 21 22 23 24 25 21 H 0.000000 22 H 3.210247 0.000000 23 O 3.786551 1.464939 0.000000 24 C 5.055642 2.460330 1.385300 0.000000 25 C 5.349902 3.003094 2.439030 1.552273 0.000000 26 H 6.438148 4.038589 3.395122 2.224492 1.099528 27 H 5.224665 2.742196 2.750049 2.191815 1.097430 28 H 4.948125 3.279662 2.678136 2.182659 1.097209 29 C 5.830225 3.778042 2.383146 1.551481 2.511986 30 H 6.027990 4.059222 2.648574 2.184303 3.475317 31 H 6.851783 4.652286 3.354692 2.223859 2.764912 32 H 5.483282 4.023294 2.629873 2.180924 2.767156 33 C 6.075068 3.025372 2.426167 1.552481 2.521642 34 H 6.218402 3.312397 2.654960 2.180626 3.479720 35 H 5.968808 2.764706 2.736864 2.191203 2.759475 36 H 7.081501 4.056686 3.386942 2.226895 2.808063 37 Br 4.977979 4.316964 5.765237 6.588659 6.739459 26 27 28 29 30 26 H 0.000000 27 H 1.774746 0.000000 28 H 1.779077 1.771185 0.000000 29 C 2.758854 3.478990 2.774720 0.000000 30 H 3.771582 4.333785 3.782414 1.097387 0.000000 31 H 2.555404 3.773810 3.132734 1.099507 1.779941 32 H 3.113256 3.782673 2.577308 1.097328 1.771980 33 C 2.805461 2.759712 3.481102 2.516491 2.752264 34 H 3.820239 3.759697 4.326277 2.779313 2.562090 35 H 3.141682 2.542298 3.760079 3.481947 3.773299 36 H 2.644635 3.142890 3.823716 2.765917 3.085368 37 Br 7.625074 5.913078 7.053300 8.032965 8.230777 31 32 33 34 35 31 H 0.000000 32 H 1.780302 0.000000 33 C 2.794393 3.476749 0.000000 34 H 3.175918 3.771841 1.097277 0.000000 35 H 3.795950 4.332573 1.097649 1.771737 0.000000 36 H 2.591803 3.788968 1.099648 1.779630 1.775192 37 Br 8.804245 8.333983 6.516378 6.683157 5.653719 36 37 36 H 0.000000 37 Br 7.418438 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570845 2.331530 -0.320476 2 6 0 -0.758857 3.584846 0.542818 3 6 0 -1.645828 4.647160 -0.115748 4 1 0 -1.762806 5.529561 0.524881 5 1 0 -1.219301 4.981999 -1.069776 6 1 0 -2.647490 4.250799 -0.324393 7 1 0 -1.196257 3.294960 1.509463 8 1 0 0.223785 4.021995 0.774430 9 6 0 0.380370 1.297827 0.298579 10 1 0 1.396399 1.717987 0.371296 11 1 0 0.057050 1.093147 1.329371 12 6 0 0.429725 -0.003755 -0.504649 13 6 0 1.265902 -1.076926 -0.028502 14 1 0 1.387930 -1.898861 -0.730317 15 6 0 1.225693 -1.516073 1.414076 16 1 0 0.230475 -1.937848 1.620376 17 1 0 1.971347 -2.286949 1.619928 18 1 0 1.384104 -0.681863 2.101878 19 1 0 0.628757 0.199307 -1.565208 20 1 0 -1.535937 1.840582 -0.499064 21 1 0 -0.186186 2.630263 -1.308384 22 1 0 -0.745702 -0.439441 -0.553700 23 8 0 -2.168871 -0.566723 -0.876866 24 6 0 -2.957876 -1.432458 -0.137252 25 6 0 -2.958821 -1.076560 1.373671 26 1 0 -3.637944 -1.709837 1.962494 27 1 0 -1.950856 -1.185435 1.793795 28 1 0 -3.263426 -0.031070 1.507969 29 6 0 -4.416112 -1.328860 -0.656778 30 1 0 -4.455389 -1.605634 -1.717962 31 1 0 -5.114049 -1.976073 -0.106400 32 1 0 -4.766284 -0.292580 -0.569421 33 6 0 -2.484666 -2.902071 -0.300057 34 1 0 -2.450177 -3.161073 -1.365771 35 1 0 -1.471877 -3.024458 0.105052 36 1 0 -3.139250 -3.624920 0.208112 37 35 0 3.558912 -0.466249 -0.228509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5006190 0.2634861 0.1872572 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.5080659537 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999946 0.002615 0.000568 0.010072 Ang= 1.19 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= 21099312. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1842 946. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2104 660. Error on total polarization charges = 0.01007 SCF Done: E(RB3LYP) = -3080.64337637 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0068 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 -0.000054520 -0.000157554 0.000014336 2 6 0.000005138 -0.000053526 -0.000017195 3 6 0.000008083 0.000101825 -0.000019751 4 1 -0.000002911 0.000036736 -0.000005633 5 1 -0.000006413 -0.000026544 0.000030040 6 1 0.000007203 -0.000026462 -0.000038545 7 1 -0.000140264 -0.000110909 0.000070693 8 1 0.000119928 -0.000122055 -0.000073806 9 6 0.000104236 -0.000030289 -0.000035054 10 1 -0.000255203 0.000197725 0.000271046 11 1 0.000182308 0.000284548 -0.000181102 12 6 -0.000017006 -0.000131582 0.000043952 13 6 -0.000387210 0.000187435 0.000273245 14 1 -0.000047999 -0.000079066 0.000026223 15 6 0.000526820 -0.000241731 -0.000332704 16 1 0.000046472 0.000030873 0.000025142 17 1 0.000043723 -0.000050661 0.000016767 18 1 -0.000138480 0.000034140 -0.000003922 19 1 0.000202939 0.000171136 -0.000027681 20 1 0.000074367 0.000233089 0.000245563 21 1 -0.000117733 0.000021316 -0.000152925 22 1 -0.000111465 0.000149126 0.000018085 23 8 -0.000305226 -0.000261422 -0.000298660 24 6 -0.000010934 0.000097012 0.000071451 25 6 0.000114354 -0.000097874 -0.000006526 26 1 -0.000112917 -0.000040285 -0.000048116 27 1 0.000078101 -0.000048801 0.000063853 28 1 0.000162937 0.000007234 0.000045583 29 6 0.000058709 -0.000161865 0.000067511 30 1 0.000078556 -0.000109442 0.000074536 31 1 -0.000038279 -0.000012660 -0.000128052 32 1 0.000010889 0.000092839 0.000152529 33 6 0.000020561 0.000179461 -0.000101779 34 1 -0.000026430 0.000102394 -0.000081738 35 1 0.000010802 -0.000066022 -0.000032175 36 1 -0.000088980 0.000004517 0.000107203 37 35 0.000005843 -0.000102659 -0.000032394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526820 RMS 0.000135438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587406 RMS 0.000109178 Search for a saddle point. Step number 93 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 22 23 24 26 27 29 31 32 33 34 35 36 38 39 42 43 47 48 49 50 51 52 54 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 85 86 88 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 --- -0.02747 0.00119 0.00163 0.00221 0.00262 Eigenvalues --- 0.00323 0.00379 0.00455 0.00590 0.00843 Eigenvalues --- 0.00993 0.01346 0.01910 0.02434 0.02869 Eigenvalues --- 0.03402 0.03455 0.03695 0.03874 0.03996 Eigenvalues --- 0.04028 0.04163 0.04206 0.04492 0.04584 Eigenvalues --- 0.04595 0.04612 0.04718 0.04725 0.04842 Eigenvalues --- 0.04889 0.04904 0.04971 0.05483 0.06003 Eigenvalues --- 0.06403 0.06684 0.06970 0.07135 0.07381 Eigenvalues --- 0.07618 0.07646 0.07782 0.08865 0.09871 Eigenvalues --- 0.10203 0.11474 0.11723 0.11797 0.11998 Eigenvalues --- 0.12056 0.12336 0.12495 0.12660 0.12926 Eigenvalues --- 0.13367 0.13620 0.13658 0.14334 0.14492 Eigenvalues --- 0.14602 0.15005 0.16132 0.16406 0.17460 Eigenvalues --- 0.17698 0.18151 0.18938 0.20280 0.22175 Eigenvalues --- 0.22987 0.24353 0.24644 0.25774 0.27919 Eigenvalues --- 0.28468 0.29590 0.31422 0.31950 0.32308 Eigenvalues --- 0.32444 0.32493 0.32696 0.32768 0.32909 Eigenvalues --- 0.33027 0.33068 0.33203 0.33279 0.33333 Eigenvalues --- 0.33452 0.33545 0.33606 0.33674 0.33891 Eigenvalues --- 0.33916 0.34006 0.34092 0.34288 0.34327 Eigenvalues --- 0.34483 0.38182 0.43890 0.59017 1.38895 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 A71 1 0.69468 -0.40101 -0.39659 0.10934 0.10932 D40 R14 D38 D53 D52 1 -0.10570 0.10482 0.10403 0.10059 0.09110 RFO step: Lambda0=5.287999016D-07 Lambda=-3.92041854D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06122300 RMS(Int)= 0.00130643 Iteration 2 RMS(Cart)= 0.00347418 RMS(Int)= 0.00000749 Iteration 3 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000675 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89777 -0.00005 0.00000 -0.00100 -0.00100 2.89677 R2 2.90095 -0.00008 0.00000 -0.00207 -0.00207 2.89888 R3 2.07382 0.00011 0.00000 0.00067 0.00067 2.07449 R4 2.08142 0.00001 0.00000 0.00002 0.00002 2.08143 R5 2.89624 0.00000 0.00000 0.00010 0.00010 2.89634 R6 2.07849 -0.00001 0.00000 0.00007 0.00007 2.07856 R7 2.07898 0.00001 0.00000 -0.00012 -0.00012 2.07886 R8 2.07244 -0.00001 0.00000 -0.00006 -0.00006 2.07237 R9 2.07372 0.00001 0.00000 0.00009 0.00009 2.07381 R10 2.07350 0.00000 0.00000 -0.00013 -0.00013 2.07338 R11 2.08225 0.00003 0.00000 0.00040 0.00040 2.08265 R12 2.07781 0.00003 0.00000 0.00031 0.00031 2.07812 R13 2.89179 0.00004 0.00000 0.00025 0.00025 2.89204 R14 2.72383 -0.00006 0.00000 0.00082 0.00082 2.72465 R15 2.07494 0.00000 0.00000 -0.00005 -0.00005 2.07490 R16 2.37073 -0.00020 0.00000 -0.00619 -0.00619 2.36454 R17 2.05539 -0.00001 0.00000 -0.00003 -0.00003 2.05536 R18 2.85060 -0.00059 0.00000 -0.00130 -0.00131 2.84930 R19 4.50010 0.00006 0.00000 -0.01047 -0.01047 4.48963 R20 2.07948 0.00003 0.00000 0.00030 0.00030 2.07979 R21 2.06372 -0.00004 0.00000 -0.00016 -0.00016 2.06356 R22 2.06497 -0.00003 0.00000 0.00013 0.00013 2.06510 R23 6.03737 0.00001 0.00000 -0.01361 -0.01361 6.02376 R24 2.76833 -0.00024 0.00000 0.00517 0.00517 2.77350 R25 2.61784 -0.00011 0.00000 -0.00046 -0.00046 2.61738 R26 2.93337 -0.00009 0.00000 -0.00119 -0.00119 2.93218 R27 2.93187 -0.00006 0.00000 -0.00052 -0.00052 2.93135 R28 2.93376 0.00017 0.00000 0.00179 0.00179 2.93555 R29 2.07781 -0.00001 0.00000 -0.00016 -0.00016 2.07765 R30 2.07384 -0.00002 0.00000 -0.00078 -0.00078 2.07307 R31 2.07343 0.00014 0.00000 0.00028 0.00028 2.07370 R32 2.07376 -0.00001 0.00000 -0.00033 -0.00033 2.07343 R33 2.07777 0.00001 0.00000 0.00031 0.00031 2.07808 R34 2.07365 0.00010 0.00000 0.00108 0.00108 2.07472 R35 2.07355 0.00002 0.00000 0.00061 0.00061 2.07416 R36 2.07426 0.00002 0.00000 0.00057 0.00057 2.07483 R37 2.07803 0.00001 0.00000 0.00015 0.00015 2.07818 A1 1.98156 0.00009 0.00000 0.00417 0.00418 1.98573 A2 1.92777 -0.00006 0.00000 0.00013 0.00013 1.92789 A3 1.90297 -0.00004 0.00000 -0.00082 -0.00082 1.90215 A4 1.88526 -0.00004 0.00000 -0.00124 -0.00125 1.88401 A5 1.90491 -0.00002 0.00000 -0.00108 -0.00109 1.90382 A6 1.85719 0.00007 0.00000 -0.00153 -0.00153 1.85566 A7 1.97747 -0.00006 0.00000 -0.00171 -0.00172 1.97576 A8 1.90511 0.00002 0.00000 0.00205 0.00205 1.90716 A9 1.91110 0.00001 0.00000 -0.00105 -0.00105 1.91005 A10 1.90729 0.00002 0.00000 0.00105 0.00105 1.90834 A11 1.90917 0.00002 0.00000 -0.00026 -0.00026 1.90892 A12 1.84929 -0.00001 0.00000 0.00005 0.00005 1.84934 A13 1.94811 -0.00000 0.00000 -0.00009 -0.00009 1.94802 A14 1.93920 0.00000 0.00000 -0.00006 -0.00006 1.93914 A15 1.93868 0.00000 0.00000 -0.00001 -0.00001 1.93867 A16 1.87947 0.00000 0.00000 -0.00020 -0.00020 1.87927 A17 1.88006 0.00000 0.00000 0.00044 0.00044 1.88050 A18 1.87520 -0.00000 0.00000 -0.00008 -0.00008 1.87512 A19 1.91900 0.00011 0.00000 0.00353 0.00353 1.92253 A20 1.89779 -0.00012 0.00000 -0.00141 -0.00142 1.89637 A21 1.96173 0.00005 0.00000 -0.00439 -0.00439 1.95734 A22 1.85486 -0.00000 0.00000 0.00087 0.00087 1.85573 A23 1.90628 -0.00008 0.00000 0.00199 0.00200 1.90828 A24 1.92115 0.00004 0.00000 -0.00029 -0.00030 1.92085 A25 2.06984 -0.00007 0.00000 0.00077 0.00080 2.07064 A26 1.93428 0.00014 0.00000 0.00054 0.00053 1.93482 A27 1.86053 -0.00014 0.00000 -0.00056 -0.00057 1.85996 A28 1.93008 -0.00005 0.00000 0.00135 0.00132 1.93141 A29 1.87327 0.00020 0.00000 -0.00259 -0.00259 1.87068 A30 1.76838 -0.00008 0.00000 0.00012 0.00012 1.76850 A31 1.99827 0.00002 0.00000 -0.00019 -0.00020 1.99807 A32 2.11437 -0.00001 0.00000 -0.00234 -0.00235 2.11202 A33 1.91763 -0.00006 0.00000 0.00270 0.00271 1.92034 A34 1.98238 -0.00002 0.00000 -0.00008 -0.00008 1.98229 A35 1.60237 -0.00004 0.00000 0.00096 0.00096 1.60333 A36 1.75244 0.00011 0.00000 0.00062 0.00062 1.75305 A37 1.89123 -0.00002 0.00000 0.00012 0.00013 1.89135 A38 1.94718 -0.00006 0.00000 0.00005 0.00005 1.94723 A39 1.95608 0.00011 0.00000 0.00034 0.00034 1.95642 A40 1.88769 0.00005 0.00000 0.00117 0.00117 1.88886 A41 1.88148 -0.00002 0.00000 0.00101 0.00101 1.88249 A42 1.89785 -0.00005 0.00000 -0.00259 -0.00259 1.89526 A43 1.25674 -0.00004 0.00000 0.00202 0.00202 1.25876 A44 2.08270 0.00003 0.00000 0.00030 0.00030 2.08300 A45 1.95707 -0.00019 0.00000 0.00254 0.00254 1.95961 A46 1.89106 -0.00003 0.00000 -0.00140 -0.00140 1.88966 A47 1.94120 0.00017 0.00000 -0.00058 -0.00058 1.94062 A48 1.88605 -0.00001 0.00000 -0.00360 -0.00360 1.88245 A49 1.89578 0.00006 0.00000 -0.00184 -0.00184 1.89395 A50 1.89081 0.00001 0.00000 0.00493 0.00493 1.89574 A51 1.97097 0.00001 0.00000 -0.00101 -0.00101 1.96997 A52 1.92764 0.00004 0.00000 0.00098 0.00098 1.92862 A53 1.91535 -0.00010 0.00000 -0.00072 -0.00072 1.91463 A54 1.88089 -0.00002 0.00000 0.00033 0.00033 1.88122 A55 1.88787 0.00006 0.00000 0.00090 0.00090 1.88877 A56 1.87828 0.00001 0.00000 -0.00045 -0.00045 1.87783 A57 1.91836 -0.00001 0.00000 -0.00146 -0.00146 1.91690 A58 1.97110 -0.00002 0.00000 0.00082 0.00082 1.97192 A59 1.91382 -0.00001 0.00000 0.00063 0.00063 1.91445 A60 1.88901 0.00002 0.00000 0.00051 0.00051 1.88953 A61 1.87941 0.00001 0.00000 0.00009 0.00009 1.87950 A62 1.88965 0.00001 0.00000 -0.00060 -0.00060 1.88905 A63 1.91227 0.00015 0.00000 0.00632 0.00632 1.91859 A64 1.92633 -0.00002 0.00000 -0.00488 -0.00487 1.92145 A65 1.97399 -0.00006 0.00000 0.00023 0.00022 1.97421 A66 1.87878 -0.00004 0.00000 -0.00219 -0.00218 1.87660 A67 1.88849 -0.00003 0.00000 0.00010 0.00009 1.88858 A68 1.88115 -0.00000 0.00000 0.00025 0.00025 1.88140 A69 0.74654 -0.00009 0.00000 0.00192 0.00192 0.74846 A70 2.89437 -0.00043 0.00000 0.00246 0.00247 2.89684 A71 2.93649 -0.00024 0.00000 -0.00735 -0.00737 2.92912 D1 3.08447 0.00011 0.00000 0.07328 0.07328 -3.12543 D2 -1.06911 0.00012 0.00000 0.07495 0.07495 -0.99417 D3 0.94808 0.00012 0.00000 0.07557 0.07557 1.02364 D4 -1.07814 0.00007 0.00000 0.07470 0.07470 -1.00344 D5 1.05146 0.00008 0.00000 0.07637 0.07637 1.12783 D6 3.06865 0.00009 0.00000 0.07699 0.07699 -3.13755 D7 0.95672 0.00010 0.00000 0.07244 0.07244 1.02916 D8 3.08632 0.00011 0.00000 0.07411 0.07411 -3.12276 D9 -1.17968 0.00011 0.00000 0.07473 0.07473 -1.10495 D10 -1.12447 0.00018 0.00000 0.06016 0.06016 -1.06431 D11 0.89964 0.00017 0.00000 0.06235 0.06235 0.96199 D12 3.03116 0.00017 0.00000 0.05810 0.05810 3.08927 D13 3.01457 0.00023 0.00000 0.05811 0.05811 3.07267 D14 -1.24451 0.00022 0.00000 0.06031 0.06030 -1.18420 D15 0.88701 0.00022 0.00000 0.05605 0.05606 0.94307 D16 1.00220 0.00018 0.00000 0.06115 0.06115 1.06335 D17 3.02631 0.00017 0.00000 0.06335 0.06334 3.08966 D18 -1.12535 0.00017 0.00000 0.05909 0.05910 -1.06625 D19 3.14018 -0.00002 0.00000 0.01306 0.01306 -3.12994 D20 -1.04483 -0.00002 0.00000 0.01271 0.01271 -1.03212 D21 1.04162 -0.00002 0.00000 0.01257 0.01257 1.05419 D22 1.01179 -0.00002 0.00000 0.01084 0.01084 1.02263 D23 3.10997 -0.00002 0.00000 0.01049 0.01049 3.12046 D24 -1.08676 -0.00003 0.00000 0.01034 0.01034 -1.07642 D25 -1.00554 -0.00003 0.00000 0.01034 0.01034 -0.99520 D26 1.09264 -0.00003 0.00000 0.00998 0.00998 1.10262 D27 -3.10409 -0.00004 0.00000 0.00984 0.00984 -3.09426 D28 -3.12343 -0.00004 0.00000 -0.03310 -0.03311 3.12665 D29 0.89995 -0.00003 0.00000 -0.03637 -0.03637 0.86358 D30 -1.00986 0.00007 0.00000 -0.03647 -0.03646 -1.04632 D31 1.02499 -0.00015 0.00000 -0.03605 -0.03606 0.98894 D32 -1.23482 -0.00015 0.00000 -0.03932 -0.03932 -1.27413 D33 3.13856 -0.00004 0.00000 -0.03942 -0.03941 3.09915 D34 -1.00521 -0.00012 0.00000 -0.03809 -0.03810 -1.04330 D35 3.01817 -0.00012 0.00000 -0.04136 -0.04136 2.97681 D36 1.10836 -0.00001 0.00000 -0.04146 -0.04145 1.06691 D37 -2.96535 -0.00002 0.00000 0.00389 0.00390 -2.96145 D38 0.83795 0.00001 0.00000 0.00791 0.00791 0.84586 D39 -1.19162 -0.00009 0.00000 0.00641 0.00641 -1.18520 D40 -0.70361 0.00007 0.00000 0.00678 0.00679 -0.69682 D41 3.09969 0.00009 0.00000 0.01080 0.01080 3.11049 D42 1.07012 -0.00001 0.00000 0.00930 0.00931 1.07943 D43 1.21077 0.00005 0.00000 0.00624 0.00623 1.21699 D44 -1.26912 0.00007 0.00000 0.01025 0.01024 -1.25889 D45 2.98450 -0.00002 0.00000 0.00875 0.00874 2.99324 D46 -1.69923 0.00036 0.00000 0.11194 0.11198 -1.58726 D47 0.59730 0.00037 0.00000 0.11520 0.11514 0.71245 D48 2.61924 0.00034 0.00000 0.11218 0.11220 2.73145 D49 1.13858 -0.00002 0.00000 -0.00669 -0.00669 1.13189 D50 -3.06835 -0.00001 0.00000 -0.00514 -0.00513 -3.07349 D51 -0.93536 -0.00004 0.00000 -0.00822 -0.00822 -0.94357 D52 -1.34680 -0.00001 0.00000 -0.00268 -0.00268 -1.34948 D53 0.72946 -0.00000 0.00000 -0.00113 -0.00113 0.72833 D54 2.86245 -0.00004 0.00000 -0.00421 -0.00421 2.85824 D55 -3.03304 -0.00001 0.00000 -0.00402 -0.00401 -3.03705 D56 -0.95678 0.00000 0.00000 -0.00246 -0.00246 -0.95925 D57 1.17621 -0.00003 0.00000 -0.00554 -0.00554 1.17066 D58 1.80115 0.00002 0.00000 0.00007 0.00007 1.80123 D59 -2.44172 0.00001 0.00000 0.00086 0.00086 -2.44086 D60 -0.44545 -0.00001 0.00000 0.00105 0.00106 -0.44439 D61 -0.79174 0.00001 0.00000 0.00319 0.00320 -0.78855 D62 -2.87142 -0.00001 0.00000 0.00219 0.00219 -2.86923 D63 1.36912 -0.00004 0.00000 0.00164 0.00164 1.37076 D64 0.66250 -0.00014 0.00000 -0.00273 -0.00273 0.65977 D65 1.02590 0.00004 0.00000 -0.09656 -0.09656 0.92934 D66 3.10597 -0.00011 0.00000 -0.10039 -0.10039 3.00558 D67 -1.10080 -0.00002 0.00000 -0.09557 -0.09557 -1.19637 D68 3.06877 -0.00003 0.00000 0.02237 0.02237 3.09114 D69 -1.10693 -0.00002 0.00000 0.02280 0.02280 -1.08413 D70 0.96107 -0.00004 0.00000 0.02240 0.02240 0.98347 D71 0.98575 0.00013 0.00000 0.02491 0.02491 1.01067 D72 3.09324 0.00014 0.00000 0.02534 0.02535 3.11859 D73 -1.12194 0.00012 0.00000 0.02494 0.02494 -1.09700 D74 -1.06197 0.00009 0.00000 0.02203 0.02203 -1.03994 D75 1.04552 0.00011 0.00000 0.02246 0.02246 1.06798 D76 3.11352 0.00008 0.00000 0.02206 0.02206 3.13558 D77 1.04808 0.00005 0.00000 -0.04066 -0.04066 1.00743 D78 -3.12372 0.00006 0.00000 -0.04049 -0.04049 3.11897 D79 -1.01475 0.00005 0.00000 -0.04026 -0.04027 -1.05502 D80 -3.11080 -0.00020 0.00000 -0.04054 -0.04054 3.13184 D81 -0.99943 -0.00019 0.00000 -0.04037 -0.04037 -1.03980 D82 1.10954 -0.00021 0.00000 -0.04015 -0.04015 1.06940 D83 -1.05988 -0.00014 0.00000 -0.04202 -0.04202 -1.10190 D84 1.05150 -0.00013 0.00000 -0.04185 -0.04185 1.00965 D85 -3.12272 -0.00014 0.00000 -0.04163 -0.04163 3.11884 D86 -0.95108 -0.00012 0.00000 -0.02722 -0.02722 -0.97830 D87 1.11483 -0.00009 0.00000 -0.02897 -0.02897 1.08586 D88 -3.05940 -0.00015 0.00000 -0.03198 -0.03199 -3.09139 D89 -3.11303 -0.00003 0.00000 -0.02877 -0.02876 3.14140 D90 -1.04712 0.00000 0.00000 -0.03051 -0.03052 -1.07763 D91 1.06184 -0.00006 0.00000 -0.03353 -0.03353 1.02831 D92 1.12548 -0.00005 0.00000 -0.02619 -0.02618 1.09930 D93 -3.09180 -0.00002 0.00000 -0.02793 -0.02793 -3.11973 D94 -0.98284 -0.00008 0.00000 -0.03095 -0.03095 -1.01379 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.233489 0.001800 NO RMS Displacement 0.061548 0.001200 NO Predicted change in Energy=-2.335848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221714 -0.089021 -0.239990 2 6 0 0.644847 -0.136242 1.232604 3 6 0 2.165484 -0.150506 1.423791 4 1 0 2.438790 -0.196237 2.484856 5 1 0 2.618286 -1.017079 0.925453 6 1 0 2.625095 0.750500 0.998631 7 1 0 0.219448 0.729889 1.760517 8 1 0 0.208614 -1.025901 1.710508 9 6 0 -1.297969 -0.051620 -0.445868 10 1 0 -1.760827 -0.958087 -0.023157 11 1 0 -1.708708 0.797544 0.119409 12 6 0 -1.677190 0.068985 -1.923628 13 6 0 -3.074386 0.097318 -2.278439 14 1 0 -3.270652 0.006402 -3.344364 15 6 0 -4.039134 1.008951 -1.563180 16 1 0 -3.755466 2.050591 -1.777151 17 1 0 -5.064595 0.856901 -1.906332 18 1 0 -4.010033 0.869499 -0.479700 19 1 0 -1.139194 -0.673900 -2.527166 20 1 0 0.651852 0.791460 -0.734798 21 1 0 0.633935 -0.968357 -0.759632 22 1 0 -1.169298 1.135421 -2.336434 23 8 0 -0.179649 2.131358 -2.763952 24 6 0 -0.528280 3.471737 -2.778847 25 6 0 -1.100139 3.945959 -1.416608 26 1 0 -1.332979 5.020360 -1.401656 27 1 0 -2.020695 3.400196 -1.175422 28 1 0 -0.374524 3.741040 -0.619311 29 6 0 0.747740 4.302833 -3.074286 30 1 0 1.185634 3.985821 -4.029077 31 1 0 0.553497 5.383961 -3.126337 32 1 0 1.494703 4.125395 -2.289468 33 6 0 -1.579040 3.766352 -3.884396 34 1 0 -1.197193 3.439361 -4.860096 35 1 0 -2.502292 3.206178 -3.686138 36 1 0 -1.841490 4.831787 -3.957624 37 35 0 -4.069104 -2.014442 -1.836320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532907 0.000000 3 C 2.559334 1.532676 0.000000 4 H 3.514500 2.188600 1.096652 0.000000 5 H 2.821898 2.182814 1.097415 1.771366 0.000000 6 H 2.831116 2.182301 1.097185 1.771972 1.769106 7 H 2.161630 1.099927 2.162299 2.511545 3.082800 8 H 2.163875 1.100083 2.162837 2.502327 2.534345 9 C 1.534021 2.568845 3.937120 4.751151 4.260245 10 H 2.175491 2.835424 4.261663 4.950488 4.481068 11 H 2.154459 2.765931 4.196376 4.876954 4.760823 12 C 2.542722 3.923744 5.100935 6.037083 5.267629 13 C 3.879984 5.120026 6.420605 7.291795 6.626713 14 H 4.673635 6.024957 7.232669 8.162022 7.345641 15 C 4.594692 5.573827 6.983096 7.733212 7.390489 16 H 4.770614 5.762257 7.081561 7.847404 7.572277 17 H 5.622857 6.590673 8.023630 8.757421 8.399849 18 H 4.345561 5.060771 6.542224 7.177165 7.033366 19 H 2.724946 4.196159 5.177346 6.176609 5.114393 20 H 1.097771 2.175166 2.799623 3.812462 3.145491 21 H 1.101447 2.159059 2.789599 3.792147 2.603754 22 H 2.798080 4.200748 5.187840 6.167371 5.442331 23 O 3.385492 4.668432 5.314484 6.310618 5.599357 24 C 4.437035 5.521365 6.167591 7.068529 6.616055 25 C 4.405994 5.169880 5.959294 6.700987 6.629003 26 H 5.465557 6.118959 6.852755 7.519581 7.581465 27 H 4.251831 5.040842 6.073507 6.798454 6.741375 28 H 3.894708 4.416109 5.076419 5.749151 5.829486 29 C 5.253411 6.185893 6.486519 7.348833 6.913633 30 H 5.647181 6.705903 6.913977 7.841641 7.185323 31 H 6.196338 7.034298 7.343874 8.135012 7.851985 32 H 4.856147 5.593638 5.702768 6.508607 6.167916 33 C 5.602527 6.808788 7.585519 8.509550 7.977055 34 H 5.983992 7.300619 7.980099 8.965839 8.239558 35 H 5.491309 6.728319 7.691998 8.606503 8.082264 36 H 6.503227 7.602739 8.356956 9.225366 8.828549 37 Br 4.966552 5.930199 7.278233 8.020669 7.303651 6 7 8 9 10 6 H 0.000000 7 H 2.523496 0.000000 8 H 3.082490 1.756535 0.000000 9 C 4.256807 2.789524 2.805169 0.000000 10 H 4.816599 3.154717 2.624670 1.102091 0.000000 11 H 4.422340 2.532902 3.087502 1.099693 1.762180 12 C 5.245351 4.196063 4.238157 1.530401 2.161866 13 C 6.606808 5.250014 5.286909 2.556590 2.815247 14 H 7.360374 6.226077 6.222754 3.506582 3.773623 15 C 7.144341 5.409284 5.735941 3.144389 3.381063 16 H 7.078612 5.482634 6.110850 3.497270 4.013380 17 H 8.220794 6.432963 6.665824 4.140753 4.213717 18 H 6.798863 4.788169 5.117278 2.864419 2.933842 19 H 5.350703 4.711768 4.460759 2.178128 2.595622 20 H 2.626812 2.533251 3.078762 2.143844 3.064044 21 H 3.163965 3.067081 2.507149 2.161274 2.505471 22 H 5.066383 4.344891 4.790375 2.236037 3.175521 23 O 4.891869 4.753336 5.489974 3.374840 4.422302 24 C 5.623010 5.355618 6.397348 4.295260 5.360628 25 C 5.470073 4.709409 6.017564 4.118508 5.140805 26 H 6.297573 5.551352 6.972757 5.161371 6.150215 27 H 5.773279 4.557248 5.734870 3.601335 4.515515 28 H 4.534179 3.883737 5.337773 3.907314 4.935486 29 C 5.721205 6.034927 7.181944 5.482223 6.578722 30 H 6.149568 6.712228 7.682106 5.942104 7.012222 31 H 6.540324 6.756723 8.037433 6.337064 7.430168 32 H 4.845544 5.436737 6.647531 5.352133 6.447978 33 C 7.114356 6.657305 7.580524 5.145813 6.104305 34 H 7.494300 7.292505 8.067694 5.628722 6.561342 35 H 7.366648 6.573121 7.374502 4.750052 5.595382 36 H 7.821237 7.332814 8.404948 6.039496 7.000656 37 Br 7.777798 6.233800 5.644119 3.669498 3.119550 11 12 13 14 15 11 H 0.000000 12 C 2.169283 0.000000 13 C 2.846940 1.441822 0.000000 14 H 3.881146 2.135774 1.087650 0.000000 15 C 2.882132 2.567536 1.507783 2.183641 0.000000 16 H 3.058805 2.875317 2.128482 2.621051 1.100575 17 H 3.920348 3.477876 2.162489 2.451432 1.091990 18 H 2.379119 2.857955 2.169599 3.081870 1.092805 19 H 3.081209 1.097987 2.098002 2.381960 3.488683 20 H 2.510368 2.712881 4.092617 4.776210 4.768529 21 H 3.062530 2.787878 4.146575 4.782969 5.137413 22 H 2.536984 1.251259 2.170341 2.589651 2.974874 23 O 3.525741 2.683683 3.571071 3.795605 4.194911 24 C 4.116383 3.691898 4.256732 4.455217 4.457494 25 C 3.555590 3.952339 4.410492 4.893616 4.157546 26 H 4.504108 4.990697 5.295054 5.715634 4.841567 27 H 2.923649 3.431439 3.638120 4.217172 3.153174 28 H 3.315105 4.108791 4.828941 5.455363 4.667393 29 C 5.340494 5.012960 5.738326 5.888950 6.003938 30 H 5.979319 5.288694 6.027683 6.013576 6.499277 31 H 6.057034 5.888246 6.467539 6.602256 6.532720 32 H 5.209522 5.162286 6.091149 6.386510 6.392423 33 C 4.986090 4.186260 4.275158 4.158174 4.363871 34 H 5.660063 4.495851 4.621478 4.287410 4.985296 35 H 4.573126 3.691777 3.460335 3.308437 3.420036 36 H 5.737155 5.181546 5.172513 5.069806 5.017677 37 Br 4.159761 3.173255 2.375808 2.644907 3.035854 16 17 18 19 20 16 H 0.000000 17 H 1.776346 0.000000 18 H 1.772897 1.774131 0.000000 19 H 3.851006 4.258821 3.849144 0.000000 20 H 4.700676 5.835627 4.669511 2.927065 0.000000 21 H 5.423673 6.092596 5.002251 2.520886 1.760083 22 H 2.799749 3.928854 3.404108 1.819595 2.449518 23 O 3.710359 5.120786 4.634861 2.974268 2.569861 24 C 3.665757 5.308182 4.917349 4.197960 3.571377 25 C 3.282250 5.049655 4.337036 4.751627 3.672220 26 H 3.850840 5.613738 5.024567 5.807661 4.718882 27 H 2.278802 4.033349 3.293315 4.382067 3.760606 28 H 3.953350 5.654329 4.634885 4.869941 3.125189 29 C 5.199424 6.857244 6.415299 5.350489 4.220443 30 H 5.764612 7.304899 7.021716 5.419738 4.619647 31 H 5.612380 7.317488 6.943404 6.318377 5.178822 32 H 5.668469 7.338544 6.646671 5.479703 3.773926 33 C 3.481544 4.952448 5.088560 4.663837 4.873072 34 H 4.240046 5.509139 5.805526 4.729148 5.239125 35 H 2.559308 3.905408 4.244361 4.272734 4.948726 36 H 4.019056 5.513250 5.700725 5.731668 5.738258 37 Br 4.077544 3.039822 3.187636 3.295253 5.601238 21 22 23 24 25 21 H 0.000000 22 H 3.188077 0.000000 23 O 3.779874 1.467675 0.000000 24 C 5.014220 2.462723 1.385056 0.000000 25 C 5.252535 2.958038 2.440371 1.551645 0.000000 26 H 6.336062 3.999170 3.395932 2.223157 1.099444 27 H 5.128761 2.683660 2.742778 2.191664 1.097019 28 H 4.818204 3.220160 2.688594 2.181688 1.097357 29 C 5.758126 3.775177 2.381525 1.551204 2.507970 30 H 5.961335 4.066390 2.627465 2.182856 3.471504 31 H 6.779358 4.652103 3.353841 2.224318 2.779484 32 H 5.387729 4.004879 2.646653 2.181564 2.743590 33 C 6.089243 3.079915 2.426293 1.553426 2.520234 34 H 6.292441 3.417278 2.672095 2.186342 3.481906 35 H 5.985574 2.808310 2.720356 2.188703 2.768406 36 H 7.070824 4.091848 3.388051 2.227953 2.791246 37 Br 4.936814 4.310525 5.759863 6.597269 6.672128 26 27 28 29 30 26 H 0.000000 27 H 1.774562 0.000000 28 H 1.779708 1.770681 0.000000 29 C 2.764403 3.476301 2.757171 0.000000 30 H 3.783784 4.332072 3.757727 1.097211 0.000000 31 H 2.581766 3.790495 3.137769 1.099671 1.780261 32 H 3.095958 3.758329 2.535974 1.097897 1.772355 33 C 2.792325 2.769056 3.480270 2.521506 2.777143 34 H 3.805102 3.775780 4.330364 2.778033 2.582069 35 H 3.142835 2.563840 3.770796 3.484210 3.785003 36 H 2.612875 3.134041 3.806055 2.786430 3.143922 37 Br 7.560672 5.826755 6.946697 8.040057 8.271857 31 32 33 34 35 31 H 0.000000 32 H 1.780508 0.000000 33 C 2.781910 3.481466 0.000000 34 H 3.138838 3.784848 1.097598 0.000000 35 H 3.793937 4.332622 1.097951 1.770829 0.000000 36 H 2.594590 3.796303 1.099725 1.780007 1.775660 37 Br 8.818671 8.298126 6.619110 6.865498 5.756006 36 37 36 H 0.000000 37 Br 7.505535 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567384 2.311071 -0.312873 2 6 0 -0.724157 3.583213 0.527888 3 6 0 -1.671173 4.610511 -0.102124 4 1 0 -1.755027 5.513780 0.514090 5 1 0 -1.318312 4.916274 -1.095259 6 1 0 -2.679077 4.194747 -0.224942 7 1 0 -1.092589 3.313851 1.528658 8 1 0 0.262864 4.043639 0.682743 9 6 0 0.360460 1.264171 0.316673 10 1 0 1.374506 1.678760 0.436798 11 1 0 -0.002313 1.036303 1.329489 12 6 0 0.432544 -0.017961 -0.515834 13 6 0 1.281695 -1.090631 -0.060670 14 1 0 1.421415 -1.892141 -0.782503 15 6 0 1.231239 -1.568213 1.368588 16 1 0 0.238029 -2.004807 1.553479 17 1 0 1.983195 -2.336057 1.562036 18 1 0 1.376104 -0.751604 2.080196 19 1 0 0.630552 0.211754 -1.571106 20 1 0 -1.544338 1.839581 -0.481270 21 1 0 -0.179974 2.584143 -1.307122 22 1 0 -0.732756 -0.469594 -0.577082 23 8 0 -2.151206 -0.618126 -0.923503 24 6 0 -2.961544 -1.420482 -0.137399 25 6 0 -2.891986 -1.035126 1.364022 26 1 0 -3.569802 -1.632636 1.990379 27 1 0 -1.873584 -1.170583 1.748677 28 1 0 -3.154884 0.023167 1.486873 29 6 0 -4.428583 -1.238945 -0.607587 30 1 0 -4.512764 -1.494061 -1.671402 31 1 0 -5.139609 -1.862459 -0.046385 32 1 0 -4.726862 -0.188706 -0.491804 33 6 0 -2.576669 -2.918655 -0.280506 34 1 0 -2.618579 -3.216476 -1.336095 35 1 0 -1.547682 -3.078626 0.067476 36 1 0 -3.233301 -3.589672 0.292176 37 35 0 3.562794 -0.445637 -0.218890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5064812 0.2631538 0.1875513 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1133.6672226580 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000538 -0.001626 0.001165 Ang= -0.24 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= 20766483. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 2623 945. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2620. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2631 2405. Error on total polarization charges = 0.01021 SCF Done: E(RB3LYP) = -3080.64335846 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0068 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 0.000154307 0.000054975 -0.000065106 2 6 -0.000055064 -0.000139460 0.000072605 3 6 -0.000007115 -0.000072988 0.000073478 4 1 0.000022246 0.000050085 0.000008538 5 1 -0.000005007 -0.000027700 0.000052648 6 1 -0.000007357 -0.000020674 -0.000049628 7 1 0.000105166 0.000046619 0.000020021 8 1 -0.000072492 0.000062336 0.000005682 9 6 -0.000197238 -0.000130985 -0.000012636 10 1 0.000188128 -0.000031936 -0.000047788 11 1 0.000012254 -0.000046594 -0.000119627 12 6 -0.000171026 0.000115517 0.000116373 13 6 -0.000315516 0.000026965 0.000163910 14 1 0.000014923 0.000058158 -0.000035842 15 6 0.000086385 -0.000081883 -0.000060237 16 1 -0.000094529 -0.000167137 0.000038095 17 1 -0.000049569 0.000015698 -0.000120197 18 1 0.000107464 0.000133126 0.000122612 19 1 -0.000000371 -0.000052651 0.000064218 20 1 -0.000158586 -0.000548742 -0.000160274 21 1 0.000118195 0.000104532 -0.000047865 22 1 0.000246773 -0.000030783 -0.000031215 23 8 0.000000389 0.000253832 0.000220278 24 6 0.000283479 -0.000277279 0.000068905 25 6 -0.000097875 -0.000019565 0.000163289 26 1 0.000079053 0.000061584 0.000053396 27 1 -0.000033030 -0.000060379 -0.000029999 28 1 -0.000120558 0.000440474 -0.000004511 29 6 -0.000047829 0.000206455 -0.000240997 30 1 -0.000072374 0.000078484 -0.000079858 31 1 0.000037122 0.000024075 -0.000006704 32 1 -0.000135381 0.000092162 -0.000380240 33 6 -0.000073041 -0.000114091 0.000259213 34 1 0.000196895 0.000039685 0.000198592 35 1 0.000042539 0.000105589 0.000003650 36 1 0.000049181 -0.000023561 -0.000082191 37 35 -0.000030539 -0.000123942 -0.000130588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548742 RMS 0.000134980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002287951 RMS 0.000267694 Search for a saddle point. Step number 94 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 17 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 57 58 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 85 86 88 89 90 91 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 --- -0.02743 0.00164 0.00206 0.00239 0.00290 Eigenvalues --- 0.00303 0.00398 0.00454 0.00548 0.00877 Eigenvalues --- 0.00980 0.01441 0.02013 0.02429 0.02867 Eigenvalues --- 0.03405 0.03485 0.03690 0.03874 0.03998 Eigenvalues --- 0.04030 0.04164 0.04214 0.04486 0.04587 Eigenvalues --- 0.04594 0.04614 0.04718 0.04725 0.04846 Eigenvalues --- 0.04891 0.04906 0.04971 0.05527 0.06038 Eigenvalues --- 0.06424 0.06683 0.07009 0.07134 0.07406 Eigenvalues --- 0.07609 0.07647 0.07783 0.08868 0.09877 Eigenvalues --- 0.10203 0.11485 0.11737 0.11804 0.12000 Eigenvalues --- 0.12059 0.12338 0.12495 0.12654 0.12923 Eigenvalues --- 0.13372 0.13619 0.13661 0.14351 0.14497 Eigenvalues --- 0.14601 0.15000 0.16133 0.16420 0.17458 Eigenvalues --- 0.17699 0.18226 0.18963 0.20299 0.22171 Eigenvalues --- 0.22985 0.24356 0.24654 0.25778 0.27919 Eigenvalues --- 0.28468 0.29591 0.31423 0.31950 0.32309 Eigenvalues --- 0.32442 0.32490 0.32696 0.32768 0.32909 Eigenvalues --- 0.33031 0.33069 0.33207 0.33280 0.33333 Eigenvalues --- 0.33452 0.33553 0.33608 0.33675 0.33897 Eigenvalues --- 0.33919 0.34012 0.34095 0.34291 0.34330 Eigenvalues --- 0.34483 0.38168 0.43873 0.58919 1.38227 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A36 A71 1 -0.69605 0.39863 0.39747 -0.10803 -0.10721 D40 R14 D38 D53 D52 1 0.10678 -0.10472 -0.10185 -0.09958 -0.09032 RFO step: Lambda0=9.539589652D-07 Lambda=-2.34137404D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04393242 RMS(Int)= 0.00048734 Iteration 2 RMS(Cart)= 0.00106618 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89677 0.00020 0.00000 0.00064 0.00064 2.89742 R2 2.89888 0.00006 0.00000 0.00070 0.00070 2.89958 R3 2.07449 -0.00043 0.00000 -0.00037 -0.00037 2.07411 R4 2.08143 -0.00002 0.00000 -0.00011 -0.00011 2.08132 R5 2.89634 0.00001 0.00000 -0.00009 -0.00009 2.89625 R6 2.07856 0.00002 0.00000 -0.00005 -0.00005 2.07851 R7 2.07886 -0.00002 0.00000 -0.00005 -0.00005 2.07881 R8 2.07237 0.00002 0.00000 0.00003 0.00003 2.07241 R9 2.07381 -0.00002 0.00000 -0.00007 -0.00007 2.07374 R10 2.07338 -0.00000 0.00000 0.00004 0.00004 2.07342 R11 2.08265 -0.00007 0.00000 -0.00028 -0.00028 2.08237 R12 2.07812 -0.00010 0.00000 -0.00018 -0.00018 2.07794 R13 2.89204 -0.00013 0.00000 -0.00061 -0.00061 2.89143 R14 2.72465 0.00028 0.00000 -0.00089 -0.00089 2.72376 R15 2.07490 0.00000 0.00000 -0.00009 -0.00009 2.07480 R16 2.36454 0.00079 0.00000 0.00348 0.00348 2.36801 R17 2.05536 0.00003 0.00000 -0.00007 -0.00007 2.05529 R18 2.84930 -0.00015 0.00000 0.00126 0.00126 2.85056 R19 4.48963 0.00005 0.00000 0.00933 0.00933 4.49896 R20 2.07979 -0.00019 0.00000 -0.00027 -0.00027 2.07952 R21 2.06356 0.00008 0.00000 0.00013 0.00013 2.06369 R22 2.06510 0.00008 0.00000 0.00004 0.00004 2.06514 R23 6.02376 0.00006 0.00000 0.00427 0.00427 6.02803 R24 2.77350 0.00060 0.00000 -0.00092 -0.00092 2.77258 R25 2.61738 0.00045 0.00000 0.00015 0.00015 2.61752 R26 2.93218 0.00033 0.00000 0.00062 0.00062 2.93280 R27 2.93135 0.00018 0.00000 0.00065 0.00065 2.93200 R28 2.93555 -0.00042 0.00000 -0.00080 -0.00080 2.93475 R29 2.07765 0.00004 0.00000 0.00018 0.00018 2.07783 R30 2.07307 0.00005 0.00000 0.00058 0.00058 2.07364 R31 2.07370 -0.00017 0.00000 -0.00017 -0.00017 2.07354 R32 2.07343 0.00002 0.00000 0.00012 0.00012 2.07355 R33 2.07808 0.00001 0.00000 -0.00015 -0.00015 2.07792 R34 2.07472 -0.00038 0.00000 -0.00079 -0.00079 2.07394 R35 2.07416 -0.00011 0.00000 -0.00036 -0.00036 2.07380 R36 2.07483 -0.00009 0.00000 -0.00049 -0.00049 2.07433 R37 2.07818 -0.00004 0.00000 -0.00017 -0.00017 2.07801 A1 1.98573 -0.00036 0.00000 -0.00272 -0.00272 1.98301 A2 1.92789 0.00023 0.00000 0.00071 0.00071 1.92860 A3 1.90215 0.00013 0.00000 0.00137 0.00137 1.90351 A4 1.88401 0.00011 0.00000 0.00033 0.00033 1.88434 A5 1.90382 0.00007 0.00000 0.00075 0.00076 1.90458 A6 1.85566 -0.00019 0.00000 -0.00030 -0.00030 1.85536 A7 1.97576 0.00017 0.00000 0.00167 0.00167 1.97743 A8 1.90716 -0.00006 0.00000 -0.00111 -0.00111 1.90605 A9 1.91005 -0.00002 0.00000 -0.00004 -0.00004 1.91001 A10 1.90834 -0.00006 0.00000 -0.00072 -0.00072 1.90762 A11 1.90892 -0.00006 0.00000 0.00021 0.00021 1.90912 A12 1.84934 0.00002 0.00000 -0.00013 -0.00013 1.84921 A13 1.94802 0.00001 0.00000 -0.00013 -0.00013 1.94789 A14 1.93914 0.00001 0.00000 0.00019 0.00019 1.93933 A15 1.93867 -0.00003 0.00000 -0.00004 -0.00004 1.93862 A16 1.87927 -0.00001 0.00000 0.00006 0.00006 1.87933 A17 1.88050 0.00000 0.00000 -0.00023 -0.00023 1.88027 A18 1.87512 0.00002 0.00000 0.00016 0.00016 1.87529 A19 1.92253 -0.00045 0.00000 -0.00201 -0.00201 1.92052 A20 1.89637 0.00024 0.00000 0.00026 0.00026 1.89663 A21 1.95734 0.00027 0.00000 0.00113 0.00113 1.95847 A22 1.85573 0.00009 0.00000 0.00063 0.00063 1.85636 A23 1.90828 0.00010 0.00000 0.00093 0.00094 1.90921 A24 1.92085 -0.00026 0.00000 -0.00099 -0.00099 1.91986 A25 2.07064 -0.00002 0.00000 -0.00030 -0.00030 2.07034 A26 1.93482 -0.00027 0.00000 0.00059 0.00059 1.93541 A27 1.85996 0.00069 0.00000 -0.00096 -0.00096 1.85900 A28 1.93141 0.00012 0.00000 0.00073 0.00073 1.93213 A29 1.87068 -0.00053 0.00000 0.00090 0.00090 1.87158 A30 1.76850 0.00004 0.00000 -0.00120 -0.00120 1.76730 A31 1.99807 -0.00007 0.00000 0.00094 0.00093 1.99900 A32 2.11202 0.00011 0.00000 0.00014 0.00014 2.11216 A33 1.92034 -0.00002 0.00000 -0.00121 -0.00121 1.91912 A34 1.98229 -0.00003 0.00000 0.00148 0.00147 1.98377 A35 1.60333 -0.00003 0.00000 -0.00143 -0.00143 1.60190 A36 1.75305 0.00001 0.00000 -0.00119 -0.00119 1.75186 A37 1.89135 0.00001 0.00000 -0.00010 -0.00010 1.89126 A38 1.94723 -0.00004 0.00000 0.00006 0.00006 1.94729 A39 1.95642 -0.00000 0.00000 -0.00078 -0.00078 1.95564 A40 1.88886 -0.00003 0.00000 -0.00069 -0.00069 1.88817 A41 1.88249 -0.00003 0.00000 -0.00074 -0.00074 1.88175 A42 1.89526 0.00009 0.00000 0.00219 0.00219 1.89745 A43 1.25876 -0.00005 0.00000 0.00113 0.00113 1.25989 A44 2.08300 0.00043 0.00000 -0.00016 -0.00016 2.08284 A45 1.95961 0.00027 0.00000 -0.00088 -0.00088 1.95873 A46 1.88966 0.00025 0.00000 0.00211 0.00210 1.89176 A47 1.94062 -0.00027 0.00000 -0.00011 -0.00011 1.94051 A48 1.88245 0.00014 0.00000 0.00334 0.00334 1.88578 A49 1.89395 0.00000 0.00000 0.00073 0.00073 1.89468 A50 1.89574 -0.00041 0.00000 -0.00528 -0.00528 1.89047 A51 1.96997 -0.00008 0.00000 0.00026 0.00026 1.97023 A52 1.92862 -0.00009 0.00000 -0.00150 -0.00150 1.92712 A53 1.91463 0.00036 0.00000 0.00180 0.00180 1.91643 A54 1.88122 0.00007 0.00000 0.00035 0.00035 1.88157 A55 1.88877 -0.00026 0.00000 -0.00142 -0.00142 1.88735 A56 1.87783 0.00000 0.00000 0.00051 0.00051 1.87834 A57 1.91690 -0.00007 0.00000 -0.00044 -0.00044 1.91646 A58 1.97192 0.00003 0.00000 -0.00085 -0.00085 1.97107 A59 1.91445 0.00023 0.00000 0.00223 0.00223 1.91668 A60 1.88953 -0.00005 0.00000 -0.00050 -0.00050 1.88902 A61 1.87950 -0.00006 0.00000 -0.00024 -0.00024 1.87926 A62 1.88905 -0.00009 0.00000 -0.00021 -0.00021 1.88883 A63 1.91859 -0.00040 0.00000 -0.00430 -0.00430 1.91429 A64 1.92145 0.00011 0.00000 0.00310 0.00310 1.92456 A65 1.97421 0.00010 0.00000 0.00032 0.00031 1.97452 A66 1.87660 0.00016 0.00000 0.00110 0.00111 1.87771 A67 1.88858 0.00007 0.00000 -0.00036 -0.00037 1.88821 A68 1.88140 -0.00003 0.00000 0.00023 0.00023 1.88163 A69 0.74846 -0.00003 0.00000 -0.00065 -0.00065 0.74781 A70 2.89684 0.00229 0.00000 0.00269 0.00269 2.89952 A71 2.92912 -0.00034 0.00000 0.00213 0.00212 2.93125 D1 -3.12543 -0.00011 0.00000 -0.03026 -0.03026 3.12749 D2 -0.99417 -0.00012 0.00000 -0.03085 -0.03085 -1.02502 D3 1.02364 -0.00014 0.00000 -0.03165 -0.03165 0.99199 D4 -1.00344 -0.00004 0.00000 -0.03123 -0.03123 -1.03467 D5 1.12783 -0.00005 0.00000 -0.03182 -0.03182 1.09601 D6 -3.13755 -0.00007 0.00000 -0.03262 -0.03262 3.11302 D7 1.02916 -0.00006 0.00000 -0.03038 -0.03038 0.99878 D8 -3.12276 -0.00006 0.00000 -0.03097 -0.03097 3.12945 D9 -1.10495 -0.00008 0.00000 -0.03177 -0.03177 -1.13672 D10 -1.06431 -0.00004 0.00000 -0.01327 -0.01327 -1.07758 D11 0.96199 -0.00004 0.00000 -0.01348 -0.01348 0.94851 D12 3.08927 -0.00003 0.00000 -0.01382 -0.01382 3.07545 D13 3.07267 -0.00018 0.00000 -0.01260 -0.01260 3.06008 D14 -1.18420 -0.00019 0.00000 -0.01281 -0.01281 -1.19701 D15 0.94307 -0.00017 0.00000 -0.01314 -0.01314 0.92993 D16 1.06335 -0.00006 0.00000 -0.01281 -0.01281 1.05054 D17 3.08966 -0.00006 0.00000 -0.01302 -0.01302 3.07663 D18 -1.06625 -0.00005 0.00000 -0.01336 -0.01336 -1.07961 D19 -3.12994 -0.00006 0.00000 -0.00720 -0.00720 -3.13715 D20 -1.03212 -0.00006 0.00000 -0.00709 -0.00709 -1.03921 D21 1.05419 -0.00005 0.00000 -0.00679 -0.00679 1.04740 D22 1.02263 -0.00005 0.00000 -0.00640 -0.00640 1.01624 D23 3.12046 -0.00005 0.00000 -0.00628 -0.00628 3.11418 D24 -1.07642 -0.00004 0.00000 -0.00598 -0.00598 -1.08240 D25 -0.99520 -0.00001 0.00000 -0.00595 -0.00595 -1.00115 D26 1.10262 -0.00001 0.00000 -0.00584 -0.00584 1.09678 D27 -3.09426 0.00000 0.00000 -0.00554 -0.00554 -3.09980 D28 3.12665 -0.00039 0.00000 -0.00013 -0.00013 3.12652 D29 0.86358 -0.00027 0.00000 -0.00154 -0.00154 0.86204 D30 -1.04632 -0.00055 0.00000 0.00007 0.00007 -1.04625 D31 0.98894 -0.00006 0.00000 0.00100 0.00100 0.98994 D32 -1.27413 0.00005 0.00000 -0.00040 -0.00040 -1.27454 D33 3.09915 -0.00022 0.00000 0.00121 0.00121 3.10036 D34 -1.04330 -0.00008 0.00000 0.00026 0.00026 -1.04304 D35 2.97681 0.00003 0.00000 -0.00114 -0.00114 2.97567 D36 1.06691 -0.00024 0.00000 0.00047 0.00047 1.06738 D37 -2.96145 0.00021 0.00000 -0.00524 -0.00524 -2.96669 D38 0.84586 0.00021 0.00000 -0.00972 -0.00972 0.83614 D39 -1.18520 0.00014 0.00000 -0.00717 -0.00717 -1.19237 D40 -0.69682 -0.00008 0.00000 -0.00390 -0.00390 -0.70072 D41 3.11049 -0.00008 0.00000 -0.00838 -0.00838 3.10211 D42 1.07943 -0.00015 0.00000 -0.00583 -0.00583 1.07360 D43 1.21699 -0.00025 0.00000 -0.00450 -0.00450 1.21249 D44 -1.25889 -0.00025 0.00000 -0.00897 -0.00897 -1.26786 D45 2.99324 -0.00032 0.00000 -0.00642 -0.00642 2.98681 D46 -1.58726 -0.00042 0.00000 -0.04391 -0.04390 -1.63116 D47 0.71245 -0.00006 0.00000 -0.04511 -0.04512 0.66733 D48 2.73145 -0.00046 0.00000 -0.04455 -0.04454 2.68691 D49 1.13189 -0.00001 0.00000 0.00168 0.00168 1.13357 D50 -3.07349 -0.00006 0.00000 0.00080 0.00080 -3.07269 D51 -0.94357 0.00002 0.00000 0.00312 0.00312 -0.94045 D52 -1.34948 0.00001 0.00000 -0.00258 -0.00258 -1.35206 D53 0.72833 -0.00004 0.00000 -0.00346 -0.00346 0.72487 D54 2.85824 0.00004 0.00000 -0.00114 -0.00114 2.85711 D55 -3.03705 0.00004 0.00000 -0.00079 -0.00079 -3.03784 D56 -0.95925 -0.00001 0.00000 -0.00167 -0.00167 -0.96092 D57 1.17066 0.00007 0.00000 0.00066 0.00066 1.17132 D58 1.80123 0.00008 0.00000 -0.00149 -0.00149 1.79974 D59 -2.44086 -0.00001 0.00000 -0.00135 -0.00135 -2.44221 D60 -0.44439 -0.00004 0.00000 -0.00029 -0.00029 -0.44468 D61 -0.78855 -0.00004 0.00000 -0.00151 -0.00151 -0.79006 D62 -2.86923 -0.00004 0.00000 -0.00045 -0.00045 -2.86969 D63 1.37076 -0.00004 0.00000 -0.00040 -0.00040 1.37036 D64 0.65977 0.00001 0.00000 0.00068 0.00068 0.66046 D65 0.92934 0.00050 0.00000 0.05952 0.05953 0.98886 D66 3.00558 0.00100 0.00000 0.06450 0.06450 3.07007 D67 -1.19637 0.00050 0.00000 0.05928 0.05928 -1.13709 D68 3.09114 0.00026 0.00000 -0.00129 -0.00129 3.08985 D69 -1.08413 0.00023 0.00000 -0.00174 -0.00174 -1.08587 D70 0.98347 0.00040 0.00000 -0.00092 -0.00092 0.98255 D71 1.01067 -0.00030 0.00000 -0.00553 -0.00553 1.00514 D72 3.11859 -0.00033 0.00000 -0.00598 -0.00598 3.11261 D73 -1.09700 -0.00016 0.00000 -0.00516 -0.00516 -1.10216 D74 -1.03994 0.00010 0.00000 -0.00150 -0.00150 -1.04144 D75 1.06798 0.00007 0.00000 -0.00195 -0.00195 1.06604 D76 3.13558 0.00024 0.00000 -0.00113 -0.00113 3.13445 D77 1.00743 -0.00024 0.00000 0.00709 0.00709 1.01452 D78 3.11897 -0.00033 0.00000 0.00557 0.00556 3.12454 D79 -1.05502 -0.00026 0.00000 0.00631 0.00631 -1.04871 D80 3.13184 0.00031 0.00000 0.00923 0.00923 3.14107 D81 -1.03980 0.00022 0.00000 0.00770 0.00770 -1.03209 D82 1.06940 0.00029 0.00000 0.00844 0.00845 1.07784 D83 -1.10190 0.00018 0.00000 0.00907 0.00907 -1.09283 D84 1.00965 0.00008 0.00000 0.00755 0.00755 1.01719 D85 3.11884 0.00015 0.00000 0.00829 0.00829 3.12713 D86 -0.97830 0.00006 0.00000 0.00664 0.00664 -0.97166 D87 1.08586 0.00008 0.00000 0.00725 0.00725 1.09310 D88 -3.09139 0.00018 0.00000 0.00998 0.00997 -3.08142 D89 3.14140 -0.00010 0.00000 0.00731 0.00732 -3.13447 D90 -1.07763 -0.00008 0.00000 0.00792 0.00792 -1.06971 D91 1.02831 0.00002 0.00000 0.01065 0.01065 1.03896 D92 1.09930 -0.00005 0.00000 0.00584 0.00584 1.10514 D93 -3.11973 -0.00003 0.00000 0.00645 0.00645 -3.11328 D94 -1.01379 0.00007 0.00000 0.00917 0.00917 -1.00462 Item Value Threshold Converged? Maximum Force 0.002288 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.157394 0.001800 NO RMS Displacement 0.043794 0.001200 NO Predicted change in Energy=-1.200834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227064 -0.099310 -0.230508 2 6 0 0.634010 -0.145738 1.247018 3 6 0 2.151160 -0.203908 1.456372 4 1 0 2.410740 -0.240716 2.521242 5 1 0 2.582573 -1.091956 0.977323 6 1 0 2.643299 0.675617 1.022669 7 1 0 0.229662 0.738231 1.761690 8 1 0 0.165322 -1.016687 1.728584 9 6 0 -1.291195 -0.060746 -0.449048 10 1 0 -1.754691 -0.973410 -0.041019 11 1 0 -1.707906 0.780702 0.123173 12 6 0 -1.659401 0.078541 -1.927615 13 6 0 -3.053587 0.109719 -2.291989 14 1 0 -3.242819 0.037627 -3.360583 15 6 0 -4.027630 1.001911 -1.563527 16 1 0 -3.747423 2.048984 -1.753468 17 1 0 -5.050091 0.853212 -1.917150 18 1 0 -4.003239 0.839977 -0.483041 19 1 0 -1.115155 -0.654582 -2.537364 20 1 0 0.662223 0.780535 -0.721604 21 1 0 0.643615 -0.978874 -0.746166 22 1 0 -1.148429 1.152512 -2.322266 23 8 0 -0.160380 2.157864 -2.729283 24 6 0 -0.528929 3.492312 -2.774187 25 6 0 -1.075858 3.996469 -1.412089 26 1 0 -1.323186 5.067794 -1.420722 27 1 0 -1.983400 3.444785 -1.136167 28 1 0 -0.330445 3.824329 -0.625497 29 6 0 0.724489 4.334571 -3.130326 30 1 0 1.136036 4.000708 -4.091148 31 1 0 0.511089 5.410816 -3.202796 32 1 0 1.499687 4.189035 -2.367205 33 6 0 -1.608711 3.739968 -3.862557 34 1 0 -1.243245 3.382869 -4.833750 35 1 0 -2.522661 3.179978 -3.625854 36 1 0 -1.881420 4.800102 -3.967171 37 35 0 -4.044367 -2.018836 -1.897582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533246 0.000000 3 C 2.560986 1.532631 0.000000 4 H 3.515759 2.188478 1.096670 0.000000 5 H 2.827123 2.182879 1.097376 1.771390 0.000000 6 H 2.830045 2.182247 1.097208 1.771856 1.769198 7 H 2.161095 1.099903 2.161712 2.508458 3.082370 8 H 2.164124 1.100057 2.162929 2.504464 2.532422 9 C 1.534391 2.567154 3.937122 4.749667 4.254880 10 H 2.174238 2.837247 4.253232 4.944981 4.456785 11 H 2.154906 2.757878 4.199912 4.874144 4.758637 12 C 2.543728 3.922796 5.104069 6.038237 5.272862 13 C 3.880215 5.117441 6.421679 7.290327 6.625612 14 H 4.675063 6.024402 7.235772 8.163092 7.350414 15 C 4.592608 5.563016 6.982208 7.725417 7.384780 16 H 4.767717 5.746014 7.083210 7.838294 7.575723 17 H 5.621426 6.581707 8.022229 8.749858 8.391616 18 H 4.340679 5.046664 6.536638 7.164687 7.016976 19 H 2.726071 4.200006 5.178981 6.180026 5.120304 20 H 1.097573 2.175834 2.815961 3.823129 3.174952 21 H 1.101387 2.160322 2.779287 3.787290 2.596683 22 H 2.799016 4.195513 5.196659 6.169954 5.463085 23 O 3.389516 4.663540 5.332999 6.319166 5.641281 24 C 4.465599 5.545983 6.224351 7.114683 6.691098 25 C 4.457481 5.210794 6.023693 6.751385 6.707121 26 H 5.524387 6.174818 6.938270 7.593521 7.677767 27 H 4.273989 5.042050 6.093341 6.802061 6.774731 28 H 3.982684 4.494210 5.169065 5.825861 5.935029 29 C 5.321248 6.264383 6.608402 7.464376 7.054960 30 H 5.704465 6.777984 7.034504 7.958533 7.329195 31 H 6.267109 7.119780 7.478155 8.265175 8.003156 32 H 4.957312 5.709839 5.860213 6.659551 6.344082 33 C 5.594811 6.799726 7.614578 8.529638 8.021147 34 H 5.956276 7.276737 7.997036 8.976519 8.272214 35 H 5.462883 6.691027 7.689233 8.592228 8.093336 36 H 6.512495 7.614230 8.409318 9.269951 8.893346 37 Br 4.970799 5.940052 7.275130 8.022227 7.282892 6 7 8 9 10 6 H 0.000000 7 H 2.525018 0.000000 8 H 3.082626 1.756410 0.000000 9 C 4.264789 2.799774 2.788789 0.000000 10 H 4.815915 3.180744 2.611478 1.101940 0.000000 11 H 4.444449 2.537856 3.052365 1.099599 1.762400 12 C 5.251086 4.196989 4.230476 1.530077 2.162158 13 C 6.615264 5.254242 5.272113 2.555683 2.815522 14 H 7.366567 6.227893 6.215032 3.506501 3.775742 15 C 7.162135 5.408431 5.700314 3.139965 3.374341 16 H 7.101718 5.467322 6.068987 3.490777 4.004788 17 H 8.237860 6.436061 6.632377 4.137625 4.209047 18 H 6.816938 4.792350 5.071034 2.857908 2.922281 19 H 5.345020 4.714904 4.468675 2.178232 2.596612 20 H 2.641620 2.521041 3.079016 2.144268 3.062841 21 H 3.140837 3.067434 2.520830 2.162112 2.499827 22 H 5.078702 4.330064 4.779200 2.236363 3.176663 23 O 4.912719 4.726132 5.482375 3.376454 4.424191 24 C 5.693234 5.360466 6.409992 4.314109 5.377302 25 C 5.548714 4.732163 6.044509 4.175501 5.200033 26 H 6.402685 5.593228 7.011041 5.219875 6.211757 27 H 5.808202 4.540997 5.720886 3.638685 4.557642 28 H 4.634004 3.941621 5.405823 4.005993 5.038689 29 C 5.858083 6.091825 7.249665 5.529109 6.623052 30 H 6.283247 6.761729 7.745052 5.970909 7.035744 31 H 6.694997 6.823370 8.108691 6.385088 7.475891 32 H 5.014299 5.528904 6.756890 5.434057 6.530922 33 C 7.164863 6.634922 7.552074 5.118426 6.069712 34 H 7.532070 7.256955 8.025234 5.575517 6.496847 35 H 7.386998 6.524036 7.314866 4.702222 5.539987 36 H 7.898288 7.333165 8.394392 6.029378 6.983135 37 Br 7.778999 6.265701 5.645783 3.675911 3.127676 11 12 13 14 15 11 H 0.000000 12 C 2.168205 0.000000 13 C 2.845010 1.441352 0.000000 14 H 3.878746 2.135951 1.087612 0.000000 15 C 2.876632 2.567817 1.508450 2.185219 0.000000 16 H 3.047942 2.876249 2.128887 2.623547 1.100435 17 H 3.916424 3.478075 2.163172 2.452531 1.092056 18 H 2.374776 2.856599 2.169656 3.082572 1.092825 19 H 3.080560 1.097937 2.098067 2.384071 3.489246 20 H 2.516180 2.708726 4.089420 4.771318 4.769965 21 H 3.062925 2.796039 4.152579 4.792997 5.139272 22 H 2.536026 1.253098 2.172087 2.589892 2.981303 23 O 3.525325 2.685762 3.571662 3.794123 4.201290 24 C 4.139748 3.694385 4.248335 4.432145 4.461917 25 C 3.619071 3.994552 4.448872 4.915768 4.207526 26 H 4.572831 5.026194 5.323148 5.722817 4.885266 27 H 2.959590 3.473178 3.688345 4.259447 3.213899 28 H 3.423678 4.182411 4.898063 5.504700 4.745010 29 C 5.397387 5.024265 5.729402 5.852886 6.011998 30 H 6.018052 5.280032 5.994140 5.950975 6.484220 31 H 6.117513 5.896632 6.452761 6.556515 6.536484 32 H 5.301638 5.202810 6.113818 6.380622 6.430777 33 C 4.965193 4.141572 4.211064 4.077943 4.316674 34 H 5.617675 4.420112 4.522323 4.166433 4.910817 35 H 4.524992 3.639800 3.389331 3.234712 3.355906 36 H 5.737299 5.148031 5.116630 4.990243 4.980962 37 Br 4.168922 3.176155 2.380746 2.647998 3.039208 16 17 18 19 20 16 H 0.000000 17 H 1.775840 0.000000 18 H 1.772322 1.775596 0.000000 19 H 3.853906 4.259322 3.846424 0.000000 20 H 4.703051 5.836536 4.671936 2.918153 0.000000 21 H 5.428057 6.094755 4.997070 2.531171 1.759680 22 H 2.807483 3.934040 3.410332 1.820155 2.445188 23 O 3.718998 5.125520 4.642197 2.976286 2.569919 24 C 3.672025 5.304740 4.935084 4.194815 3.603564 25 C 3.323627 5.092120 4.404104 4.785400 3.720205 26 H 3.885983 5.647917 5.092776 5.834017 4.776108 27 H 2.332616 4.090327 3.360260 4.418372 3.777488 28 H 4.012468 5.724592 4.734560 4.932711 3.203015 29 C 5.207460 6.851090 6.447613 5.350471 4.293831 30 H 5.755184 7.273319 7.029993 5.399429 4.684852 31 H 5.615816 7.304202 6.976303 6.314786 5.255346 32 H 5.699881 7.364092 6.711814 5.506993 3.876495 33 C 3.446995 4.895004 5.056169 4.616471 4.876574 34 H 4.187875 5.421974 5.745654 4.646591 5.226155 35 H 2.506994 3.836849 4.188674 4.227260 4.933101 36 H 3.993882 5.460861 5.685408 5.690789 5.758537 37 Br 4.081190 3.043111 3.189895 3.294054 5.601018 21 22 23 24 25 21 H 0.000000 22 H 3.199738 0.000000 23 O 3.797142 1.467186 0.000000 24 C 5.047696 2.462250 1.385134 0.000000 25 C 5.306042 2.986934 2.439993 1.551971 0.000000 26 H 6.394180 4.021536 3.395902 2.223704 1.099539 27 H 5.159659 2.712659 2.741822 2.191085 1.097325 28 H 4.902460 3.269055 2.689227 2.183231 1.097269 29 C 5.824385 3.779720 2.383670 1.551545 2.511553 30 H 6.018939 4.057086 2.632764 2.182879 3.474168 31 H 6.846951 4.654298 3.355114 2.223961 2.779462 32 H 5.483421 4.029268 2.648127 2.183194 2.753680 33 C 6.087064 3.046192 2.425908 1.553001 2.520817 34 H 6.268444 3.360214 2.664961 2.182665 3.480271 35 H 5.967743 2.774612 2.725606 2.190402 2.767789 36 H 7.081472 4.067911 3.387591 2.227725 2.796998 37 Br 4.938062 4.315584 5.763845 6.595415 6.725448 26 27 28 29 30 26 H 0.000000 27 H 1.775110 0.000000 28 H 1.778798 1.771185 0.000000 29 C 2.766466 3.478657 2.765394 0.000000 30 H 3.783863 4.332649 3.767282 1.097276 0.000000 31 H 2.580314 3.789289 3.141273 1.099589 1.779925 32 H 3.104297 3.768456 2.552634 1.097481 1.771916 33 C 2.794138 2.767802 3.481327 2.516652 2.766564 34 H 3.807115 3.771443 4.328682 2.771168 2.567910 35 H 3.140892 2.561146 3.771358 3.481756 3.778381 36 H 2.620628 3.140361 3.811095 2.776291 3.124011 37 Br 7.606087 5.888845 7.039460 8.039119 8.239128 31 32 33 34 35 31 H 0.000000 32 H 1.779969 0.000000 33 C 2.778591 3.478487 0.000000 34 H 3.138514 3.775900 1.097406 0.000000 35 H 3.789361 4.333783 1.097690 1.771181 0.000000 36 H 2.584829 3.790142 1.099635 1.779544 1.775525 37 Br 8.812236 8.336350 6.554188 6.756167 5.685964 36 37 36 H 0.000000 37 Br 7.447111 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542864 2.331584 -0.313278 2 6 0 -0.693062 3.600625 0.533963 3 6 0 -1.591713 4.659454 -0.114315 4 1 0 -1.676174 5.555732 0.511972 5 1 0 -1.196047 4.970421 -1.089499 6 1 0 -2.604271 4.270292 -0.279074 7 1 0 -1.100897 3.331665 1.519416 8 1 0 0.300350 4.032550 0.725538 9 6 0 0.371271 1.274329 0.319908 10 1 0 1.390341 1.677127 0.436196 11 1 0 0.006927 1.055900 1.334137 12 6 0 0.424981 -0.012968 -0.505391 13 6 0 1.259994 -1.093888 -0.045108 14 1 0 1.384600 -1.904181 -0.759809 15 6 0 1.213946 -1.554643 1.390512 16 1 0 0.216014 -1.974241 1.588062 17 1 0 1.955442 -2.332003 1.586681 18 1 0 1.375194 -0.731453 2.090958 19 1 0 0.623298 0.207671 -1.562489 20 1 0 -1.522555 1.869606 -0.490617 21 1 0 -0.146166 2.605121 -1.303663 22 1 0 -0.748526 -0.448729 -0.562388 23 8 0 -2.169231 -0.583160 -0.903212 24 6 0 -2.975625 -1.409054 -0.137559 25 6 0 -2.959086 -1.017632 1.364150 26 1 0 -3.635706 -1.633440 1.974028 27 1 0 -1.947346 -1.122366 1.775895 28 1 0 -3.256978 0.032275 1.477962 29 6 0 -4.434133 -1.282199 -0.651325 30 1 0 -4.478881 -1.552641 -1.713810 31 1 0 -5.138904 -1.923867 -0.103004 32 1 0 -4.772505 -0.242395 -0.557640 33 6 0 -2.540384 -2.894274 -0.266010 34 1 0 -2.538616 -3.188772 -1.323161 35 1 0 -1.520013 -3.025976 0.116640 36 1 0 -3.196880 -3.585737 0.281795 37 35 0 3.553777 -0.482436 -0.225763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5007035 0.2636526 0.1871888 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.5559186085 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999992 0.001052 0.001171 0.003637 Ang= 0.45 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= 20892963. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 2635 2506. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 2635 2506. Error on total polarization charges = 0.01010 SCF Done: E(RB3LYP) = -3080.64349533 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0068 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 -0.000016876 0.000048126 0.000038189 2 6 0.000013770 0.000016218 -0.000024522 3 6 0.000002376 0.000006628 -0.000012627 4 1 0.000001352 0.000035956 -0.000005883 5 1 -0.000003829 -0.000027562 0.000025053 6 1 0.000005656 -0.000028859 -0.000040940 7 1 -0.000004658 -0.000024616 0.000033034 8 1 0.000010515 -0.000034338 -0.000044758 9 6 -0.000021855 -0.000108544 0.000008897 10 1 -0.000007105 -0.000026671 -0.000037988 11 1 0.000029164 -0.000027250 0.000030474 12 6 -0.000068930 0.000119920 -0.000014768 13 6 -0.000413912 0.000218901 0.000417324 14 1 -0.000040459 0.000016846 0.000004168 15 6 0.000468649 -0.000266604 -0.000339789 16 1 0.000018390 0.000012607 0.000019739 17 1 0.000000175 -0.000036223 0.000016471 18 1 -0.000072945 0.000056544 0.000016541 19 1 -0.000004305 -0.000007685 -0.000000584 20 1 0.000043977 -0.000018176 -0.000099509 21 1 -0.000003967 -0.000015295 0.000007575 22 1 0.000059278 0.000083321 -0.000202328 23 8 0.000128833 -0.000005726 0.000312884 24 6 -0.000115189 -0.000033345 -0.000153266 25 6 0.000059443 0.000140077 0.000039594 26 1 -0.000024270 -0.000007366 0.000001692 27 1 -0.000004915 -0.000023766 0.000000711 28 1 -0.000062314 -0.000016410 -0.000034177 29 6 -0.000005367 -0.000021611 0.000004157 30 1 -0.000008735 0.000010967 0.000007213 31 1 -0.000006195 0.000000730 0.000028350 32 1 0.000022015 -0.000026763 0.000000461 33 6 0.000008754 -0.000031904 0.000035948 34 1 -0.000006424 0.000014806 -0.000019698 35 1 -0.000006749 0.000021048 0.000024624 36 1 -0.000012488 0.000007782 0.000027893 37 35 0.000039140 -0.000021763 -0.000070153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468649 RMS 0.000100775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530406 RMS 0.000053292 Search for a saddle point. Step number 95 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 17 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 57 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 85 86 88 89 90 91 93 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 --- -0.02736 0.00096 0.00223 0.00227 0.00254 Eigenvalues --- 0.00372 0.00398 0.00474 0.00602 0.00884 Eigenvalues --- 0.00932 0.01514 0.02054 0.02422 0.02877 Eigenvalues --- 0.03408 0.03504 0.03692 0.03886 0.03997 Eigenvalues --- 0.04029 0.04165 0.04214 0.04486 0.04588 Eigenvalues --- 0.04601 0.04615 0.04718 0.04725 0.04852 Eigenvalues --- 0.04894 0.04917 0.04992 0.05566 0.06026 Eigenvalues --- 0.06426 0.06685 0.06998 0.07142 0.07416 Eigenvalues --- 0.07618 0.07670 0.07775 0.08866 0.09878 Eigenvalues --- 0.10211 0.11443 0.11739 0.11796 0.12000 Eigenvalues --- 0.12067 0.12339 0.12495 0.12663 0.12920 Eigenvalues --- 0.13379 0.13620 0.13660 0.14356 0.14501 Eigenvalues --- 0.14601 0.14982 0.16133 0.16427 0.17424 Eigenvalues --- 0.17696 0.18220 0.18948 0.20295 0.22152 Eigenvalues --- 0.22977 0.24362 0.24662 0.25777 0.27919 Eigenvalues --- 0.28469 0.29592 0.31422 0.31950 0.32308 Eigenvalues --- 0.32435 0.32490 0.32696 0.32769 0.32908 Eigenvalues --- 0.33031 0.33068 0.33209 0.33280 0.33333 Eigenvalues --- 0.33452 0.33556 0.33608 0.33678 0.33895 Eigenvalues --- 0.33921 0.34013 0.34098 0.34294 0.34331 Eigenvalues --- 0.34483 0.38148 0.43827 0.58587 1.37644 Eigenvectors required to have negative eigenvalues: R24 R19 R16 D40 A71 1 -0.69427 0.39919 0.39708 0.10857 -0.10787 A36 R14 D53 D38 D52 1 -0.10634 -0.10466 -0.10209 -0.10184 -0.09235 RFO step: Lambda0=8.434316974D-09 Lambda=-3.10014296D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02076003 RMS(Int)= 0.00018105 Iteration 2 RMS(Cart)= 0.00071917 RMS(Int)= 0.00000881 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89742 -0.00002 0.00000 -0.00008 -0.00008 2.89734 R2 2.89958 0.00001 0.00000 0.00043 0.00043 2.90001 R3 2.07411 0.00005 0.00000 0.00033 0.00033 2.07444 R4 2.08132 0.00000 0.00000 0.00019 0.00019 2.08150 R5 2.89625 -0.00001 0.00000 0.00001 0.00001 2.89626 R6 2.07851 0.00001 0.00000 0.00002 0.00002 2.07854 R7 2.07881 0.00000 0.00000 0.00014 0.00014 2.07895 R8 2.07241 -0.00000 0.00000 0.00002 0.00002 2.07242 R9 2.07374 -0.00000 0.00000 0.00000 0.00000 2.07374 R10 2.07342 -0.00000 0.00000 0.00003 0.00003 2.07345 R11 2.08237 0.00001 0.00000 0.00011 0.00011 2.08248 R12 2.07794 -0.00001 0.00000 0.00006 0.00006 2.07800 R13 2.89143 -0.00002 0.00000 0.00060 0.00060 2.89202 R14 2.72376 -0.00002 0.00000 -0.00031 -0.00031 2.72345 R15 2.07480 0.00000 0.00000 -0.00004 -0.00004 2.07476 R16 2.36801 0.00007 0.00000 0.00237 0.00237 2.37038 R17 2.05529 -0.00000 0.00000 0.00004 0.00004 2.05533 R18 2.85056 -0.00053 0.00000 0.00052 0.00051 2.85107 R19 4.49896 -0.00002 0.00000 -0.00560 -0.00559 4.49337 R20 2.07952 0.00001 0.00000 -0.00001 -0.00001 2.07951 R21 2.06369 -0.00000 0.00000 0.00005 0.00005 2.06374 R22 2.06514 -0.00001 0.00000 -0.00021 -0.00020 2.06494 R23 6.02803 0.00000 0.00000 -0.02781 -0.02782 6.00021 R24 2.77258 -0.00008 0.00000 -0.00627 -0.00627 2.76631 R25 2.61752 0.00002 0.00000 0.00012 0.00012 2.61764 R26 2.93280 0.00002 0.00000 0.00061 0.00061 2.93341 R27 2.93200 -0.00003 0.00000 -0.00058 -0.00058 2.93142 R28 2.93475 -0.00003 0.00000 -0.00074 -0.00074 2.93401 R29 2.07783 -0.00000 0.00000 -0.00010 -0.00010 2.07772 R30 2.07364 0.00001 0.00000 0.00009 0.00009 2.07374 R31 2.07354 -0.00007 0.00000 -0.00013 -0.00013 2.07341 R32 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 R33 2.07792 -0.00001 0.00000 -0.00003 -0.00003 2.07789 R34 2.07394 0.00002 0.00000 0.00019 0.00019 2.07413 R35 2.07380 0.00002 0.00000 0.00023 0.00023 2.07403 R36 2.07433 0.00000 0.00000 -0.00014 -0.00014 2.07419 R37 2.07801 0.00000 0.00000 -0.00002 -0.00002 2.07799 A1 1.98301 0.00000 0.00000 0.00029 0.00029 1.98330 A2 1.92860 0.00001 0.00000 -0.00069 -0.00069 1.92792 A3 1.90351 0.00001 0.00000 -0.00054 -0.00054 1.90297 A4 1.88434 -0.00000 0.00000 -0.00064 -0.00064 1.88370 A5 1.90458 -0.00001 0.00000 0.00048 0.00048 1.90506 A6 1.85536 -0.00002 0.00000 0.00118 0.00118 1.85655 A7 1.97743 0.00001 0.00000 -0.00042 -0.00042 1.97700 A8 1.90605 -0.00000 0.00000 -0.00018 -0.00018 1.90587 A9 1.91001 -0.00000 0.00000 0.00065 0.00065 1.91066 A10 1.90762 -0.00001 0.00000 -0.00004 -0.00004 1.90759 A11 1.90912 0.00000 0.00000 0.00002 0.00002 1.90914 A12 1.84921 0.00000 0.00000 -0.00000 -0.00000 1.84921 A13 1.94789 -0.00001 0.00000 0.00009 0.00009 1.94798 A14 1.93933 0.00000 0.00000 -0.00009 -0.00009 1.93923 A15 1.93862 0.00000 0.00000 0.00004 0.00004 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1.91643 0.00002 0.00000 -0.00239 -0.00239 1.91404 A54 1.88157 0.00001 0.00000 -0.00030 -0.00030 1.88126 A55 1.88735 0.00001 0.00000 0.00204 0.00205 1.88939 A56 1.87834 -0.00001 0.00000 -0.00109 -0.00109 1.87724 A57 1.91646 -0.00000 0.00000 0.00035 0.00035 1.91680 A58 1.97107 -0.00001 0.00000 0.00028 0.00028 1.97135 A59 1.91668 -0.00000 0.00000 -0.00169 -0.00169 1.91499 A60 1.88902 0.00001 0.00000 0.00047 0.00047 1.88950 A61 1.87926 -0.00001 0.00000 0.00026 0.00026 1.87952 A62 1.88883 0.00001 0.00000 0.00037 0.00037 1.88920 A63 1.91429 0.00003 0.00000 0.00181 0.00181 1.91610 A64 1.92456 -0.00002 0.00000 0.00030 0.00030 1.92485 A65 1.97452 -0.00002 0.00000 -0.00174 -0.00174 1.97278 A66 1.87771 0.00000 0.00000 0.00040 0.00040 1.87810 A67 1.88821 -0.00000 0.00000 -0.00045 -0.00045 1.88776 A68 1.88163 -0.00000 0.00000 -0.00026 -0.00027 1.88137 A69 0.74781 -0.00008 0.00000 0.00404 0.00404 0.75185 A70 2.89952 -0.00016 0.00000 -0.01424 -0.01423 2.88529 A71 2.93125 0.00013 0.00000 0.00624 0.00622 2.93747 D1 3.12749 0.00001 0.00000 -0.01893 -0.01893 3.10856 D2 -1.02502 0.00000 0.00000 -0.01940 -0.01940 -1.04442 D3 0.99199 0.00000 0.00000 -0.01914 -0.01914 0.97285 D4 -1.03467 0.00002 0.00000 -0.02008 -0.02008 -1.05475 D5 1.09601 0.00001 0.00000 -0.02054 -0.02054 1.07547 D6 3.11302 0.00001 0.00000 -0.02028 -0.02028 3.09274 D7 0.99878 0.00001 0.00000 -0.01935 -0.01935 0.97942 D8 3.12945 -0.00000 0.00000 -0.01982 -0.01982 3.10964 D9 -1.13672 -0.00000 0.00000 -0.01956 -0.01956 -1.15628 D10 -1.07758 -0.00004 0.00000 -0.01475 -0.01475 -1.09233 D11 0.94851 -0.00002 0.00000 -0.01530 -0.01530 0.93322 D12 3.07545 -0.00005 0.00000 -0.01585 -0.01585 3.05961 D13 3.06008 -0.00005 0.00000 -0.01359 -0.01359 3.04649 D14 -1.19701 -0.00003 0.00000 -0.01414 -0.01414 -1.21115 D15 0.92993 -0.00006 0.00000 -0.01469 -0.01469 0.91524 D16 1.05054 -0.00003 0.00000 -0.01490 -0.01490 1.03564 D17 3.07663 -0.00001 0.00000 -0.01545 -0.01545 3.06119 D18 -1.07961 -0.00003 0.00000 -0.01600 -0.01600 -1.09561 D19 -3.13715 -0.00003 0.00000 -0.00400 -0.00400 -3.14114 D20 -1.03921 -0.00003 0.00000 -0.00389 -0.00389 -1.04310 D21 1.04740 -0.00003 0.00000 -0.00395 -0.00395 1.04345 D22 1.01624 -0.00003 0.00000 -0.00345 -0.00345 1.01279 D23 3.11418 -0.00003 0.00000 -0.00334 -0.00334 3.11084 D24 -1.08240 -0.00003 0.00000 -0.00340 -0.00340 -1.08580 D25 -1.00115 -0.00003 0.00000 -0.00344 -0.00344 -1.00459 D26 1.09678 -0.00003 0.00000 -0.00333 -0.00333 1.09345 D27 -3.09980 -0.00002 0.00000 -0.00339 -0.00339 -3.10318 D28 3.12652 0.00000 0.00000 0.01510 0.01509 -3.14158 D29 0.86204 0.00000 0.00000 0.01427 0.01427 0.87631 D30 -1.04625 0.00003 0.00000 0.01402 0.01402 -1.03223 D31 0.98994 -0.00001 0.00000 0.01303 0.01303 1.00296 D32 -1.27454 -0.00001 0.00000 0.01220 0.01221 -1.26233 D33 3.10036 0.00003 0.00000 0.01195 0.01196 3.11231 D34 -1.04304 -0.00004 0.00000 0.01396 0.01395 -1.02909 D35 2.97567 -0.00004 0.00000 0.01313 0.01313 2.98880 D36 1.06738 -0.00001 0.00000 0.01288 0.01288 1.08026 D37 -2.96669 0.00001 0.00000 -0.00210 -0.00209 -2.96878 D38 0.83614 0.00007 0.00000 -0.00152 -0.00153 0.83461 D39 -1.19237 -0.00003 0.00000 -0.00168 -0.00168 -1.19405 D40 -0.70072 -0.00001 0.00000 -0.00131 -0.00130 -0.70202 D41 3.10211 0.00004 0.00000 -0.00073 -0.00073 3.10138 D42 1.07360 -0.00006 0.00000 -0.00089 -0.00088 1.07272 D43 1.21249 0.00000 0.00000 0.00176 0.00175 1.21425 D44 -1.26786 0.00005 0.00000 0.00233 0.00232 -1.26554 D45 2.98681 -0.00005 0.00000 0.00217 0.00217 2.98898 D46 -1.63116 -0.00016 0.00000 -0.05266 -0.05264 -1.68380 D47 0.66733 -0.00013 0.00000 -0.05894 -0.05899 0.60834 D48 2.68691 -0.00009 0.00000 -0.05249 -0.05246 2.63444 D49 1.13357 -0.00002 0.00000 -0.01790 -0.01790 1.11567 D50 -3.07269 -0.00001 0.00000 -0.01660 -0.01659 -3.08928 D51 -0.94045 -0.00002 0.00000 -0.01774 -0.01773 -0.95819 D52 -1.35206 0.00001 0.00000 -0.01754 -0.01754 -1.36960 D53 0.72487 0.00001 0.00000 -0.01624 -0.01623 0.70863 D54 2.85711 0.00000 0.00000 -0.01738 -0.01738 2.83973 D55 -3.03784 0.00001 0.00000 -0.01711 -0.01710 -3.05495 D56 -0.96092 0.00001 0.00000 -0.01581 -0.01579 -0.97671 D57 1.17132 0.00000 0.00000 -0.01695 -0.01694 1.15439 D58 1.79974 0.00001 0.00000 0.00354 0.00357 1.80330 D59 -2.44221 0.00002 0.00000 0.00382 0.00384 -2.43836 D60 -0.44468 -0.00002 0.00000 0.00323 0.00327 -0.44141 D61 -0.79006 0.00000 0.00000 0.00696 0.00700 -0.78306 D62 -2.86969 -0.00001 0.00000 0.00668 0.00671 -2.86298 D63 1.37036 -0.00001 0.00000 0.00663 0.00666 1.37701 D64 0.66046 -0.00010 0.00000 -0.00746 -0.00746 0.65300 D65 0.98886 0.00000 0.00000 0.03653 0.03653 1.02539 D66 3.07007 0.00001 0.00000 0.03241 0.03241 3.10248 D67 -1.13709 0.00005 0.00000 0.03594 0.03594 -1.10115 D68 3.08985 0.00000 0.00000 -0.01158 -0.01158 3.07827 D69 -1.08587 -0.00001 0.00000 -0.01081 -0.01081 -1.09668 D70 0.98255 -0.00003 0.00000 -0.01356 -0.01356 0.96899 D71 1.00514 0.00004 0.00000 -0.00698 -0.00698 0.99815 D72 3.11261 0.00003 0.00000 -0.00621 -0.00621 3.10640 D73 -1.10216 0.00001 0.00000 -0.00896 -0.00896 -1.11112 D74 -1.04144 0.00000 0.00000 -0.00956 -0.00956 -1.05099 D75 1.06604 -0.00001 0.00000 -0.00879 -0.00879 1.05725 D76 3.13445 -0.00003 0.00000 -0.01154 -0.01154 3.12291 D77 1.01452 -0.00001 0.00000 0.00473 0.00473 1.01924 D78 3.12454 -0.00001 0.00000 0.00577 0.00576 3.13030 D79 -1.04871 0.00000 0.00000 0.00522 0.00522 -1.04349 D80 3.14107 0.00004 0.00000 -0.00017 -0.00017 3.14090 D81 -1.03209 0.00005 0.00000 0.00086 0.00086 -1.03123 D82 1.07784 0.00006 0.00000 0.00032 0.00032 1.07816 D83 -1.09283 -0.00001 0.00000 0.00102 0.00102 -1.09181 D84 1.01719 -0.00001 0.00000 0.00206 0.00206 1.01925 D85 3.12713 -0.00000 0.00000 0.00151 0.00152 3.12864 D86 -0.97166 0.00003 0.00000 -0.00163 -0.00163 -0.97329 D87 1.09310 0.00004 0.00000 0.00015 0.00015 1.09325 D88 -3.08142 0.00002 0.00000 -0.00117 -0.00117 -3.08259 D89 -3.13447 -0.00002 0.00000 -0.00041 -0.00041 -3.13488 D90 -1.06971 -0.00000 0.00000 0.00137 0.00137 -1.06834 D91 1.03896 -0.00003 0.00000 0.00005 0.00005 1.03901 D92 1.10514 -0.00002 0.00000 -0.00073 -0.00073 1.10441 D93 -3.11328 -0.00000 0.00000 0.00105 0.00106 -3.11223 D94 -1.00462 -0.00003 0.00000 -0.00027 -0.00026 -1.00488 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000053 0.000300 YES Maximum Displacement 0.082779 0.001800 NO RMS Displacement 0.020701 0.001200 NO Predicted change in Energy=-1.588067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228601 -0.099061 -0.237873 2 6 0 0.637578 -0.137437 1.239279 3 6 0 2.154583 -0.207672 1.446007 4 1 0 2.416336 -0.234322 2.510657 5 1 0 2.576304 -1.105417 0.976495 6 1 0 2.654165 0.661896 1.000852 7 1 0 0.242424 0.754529 1.747278 8 1 0 0.161954 -1.000013 1.729215 9 6 0 -1.290353 -0.075082 -0.455273 10 1 0 -1.744602 -0.997208 -0.058103 11 1 0 -1.714965 0.754880 0.127866 12 6 0 -1.662592 0.078836 -1.931705 13 6 0 -3.057915 0.117411 -2.290327 14 1 0 -3.251506 0.057700 -3.358923 15 6 0 -4.027172 1.004397 -1.548687 16 1 0 -3.734532 2.052376 -1.713137 17 1 0 -5.049146 0.874489 -1.911097 18 1 0 -4.011529 0.818091 -0.472079 19 1 0 -1.122083 -0.649515 -2.550391 20 1 0 0.654542 0.784278 -0.731166 21 1 0 0.653300 -0.976288 -0.751071 22 1 0 -1.148413 1.157186 -2.314032 23 8 0 -0.151374 2.162596 -2.685478 24 6 0 -0.528174 3.493317 -2.762769 25 6 0 -1.093555 4.018751 -1.415964 26 1 0 -1.338260 5.090338 -1.442086 27 1 0 -2.006160 3.472982 -1.144820 28 1 0 -0.359359 3.853245 -0.617584 29 6 0 0.726283 4.334501 -3.116457 30 1 0 1.151892 3.986732 -4.066159 31 1 0 0.510200 5.408688 -3.208580 32 1 0 1.491142 4.203205 -2.340291 33 6 0 -1.596194 3.714923 -3.867677 34 1 0 -1.218828 3.343367 -4.828983 35 1 0 -2.510279 3.155239 -3.631109 36 1 0 -1.872343 4.771869 -3.993301 37 35 0 -4.053171 -2.009399 -1.916133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533204 0.000000 3 C 2.560597 1.532636 0.000000 4 H 3.515523 2.188554 1.096679 0.000000 5 H 2.828277 2.182819 1.097377 1.771455 0.000000 6 H 2.827872 2.182293 1.097221 1.771801 1.769196 7 H 2.160934 1.099915 2.161700 2.507283 3.082288 8 H 2.164623 1.100134 2.163003 2.505828 2.531162 9 C 1.534620 2.567550 3.937008 4.749910 4.250010 10 H 2.175434 2.845557 4.253159 4.949135 4.444359 11 H 2.154165 2.750623 4.199691 4.870715 4.753510 12 C 2.545059 3.923352 5.105081 6.039065 5.275255 13 C 3.880800 5.116613 6.421527 7.289759 6.626601 14 H 4.677250 6.025489 7.237650 8.164661 7.356090 15 C 4.587751 5.553056 6.975056 7.715666 7.377923 16 H 4.744629 5.712039 7.054763 7.804012 7.551981 17 H 5.621574 6.579339 8.020906 8.747274 8.390810 18 H 4.344504 5.045391 6.538515 7.163919 7.014113 19 H 2.734060 4.209540 5.186807 6.189265 5.130773 20 H 1.097748 2.175431 2.823858 3.827647 3.190646 21 H 1.101485 2.159956 2.769797 3.781228 2.588262 22 H 2.790118 4.182323 5.187534 6.158032 5.460810 23 O 3.354138 4.616959 5.291954 6.272015 5.615174 24 C 4.455670 5.527906 6.213558 7.097497 6.690907 25 C 4.482451 5.226953 6.050119 6.769514 6.741574 26 H 5.552932 6.198652 6.972084 7.620577 7.717560 27 H 4.310012 5.070346 6.129550 6.831185 6.816208 28 H 4.013801 4.513021 5.202822 5.847955 5.978924 29 C 5.309464 6.243279 6.594502 7.442771 7.054611 30 H 5.674676 6.739507 6.998742 7.916478 7.306660 31 H 6.264160 7.110497 7.477478 8.257517 8.013564 32 H 4.952137 5.690611 5.850815 6.639226 6.352961 33 C 5.572417 6.775796 7.595415 8.507649 8.006961 34 H 5.918079 7.237821 7.960232 8.937819 8.240042 35 H 5.441138 6.668688 7.671195 8.572162 8.078152 36 H 6.499474 7.601374 8.402264 9.260464 8.889984 37 Br 4.979911 5.955165 7.286043 8.037530 7.289336 6 7 8 9 10 6 H 0.000000 7 H 2.526307 0.000000 8 H 3.082786 1.756480 0.000000 9 C 4.268801 2.808718 2.781489 0.000000 10 H 4.819043 3.205661 2.613326 1.101999 0.000000 11 H 4.456462 2.540447 3.027671 1.099629 1.762179 12 C 5.251119 4.197686 4.230274 1.530393 2.162170 13 C 6.614846 5.253609 5.270000 2.555142 2.819572 14 H 7.365436 6.226268 6.217686 3.506414 3.778757 15 C 7.159451 5.399563 5.684284 3.138632 3.382068 16 H 7.079168 5.429094 6.029052 3.475962 3.999865 17 H 8.238061 6.434191 6.627307 4.141212 4.225736 18 H 6.828280 4.798511 5.056595 2.864060 2.933538 19 H 5.347072 4.722625 4.481811 2.178946 2.592281 20 H 2.648275 2.512651 3.078930 2.144116 3.063103 21 H 3.123515 3.066969 2.528597 2.162743 2.496113 22 H 5.068863 4.311705 4.766384 2.234640 3.175857 23 O 4.869515 4.667661 5.439649 3.358317 4.407475 24 C 5.684107 5.332477 6.390948 4.317283 5.381425 25 C 5.581656 4.737730 6.054457 4.209647 5.237126 26 H 6.443486 5.609800 7.028526 5.259056 6.256097 27 H 5.850192 4.561836 5.741819 3.684646 4.607816 28 H 4.678180 3.944205 5.416026 4.040402 5.075314 29 C 5.844398 6.058568 7.228835 5.531107 6.624645 30 H 6.243874 6.713443 7.709342 5.958305 7.020958 31 H 6.696860 6.803928 8.097811 6.394875 7.486330 32 H 5.005669 5.491892 6.738033 5.440014 6.536262 33 C 7.147664 6.608493 7.526414 5.109029 6.061275 34 H 7.495155 7.216964 7.986331 5.551599 6.471347 35 H 7.371792 6.501372 7.289721 4.691389 5.531316 36 H 7.894474 7.318847 8.378555 6.029038 6.984580 37 Br 7.786719 6.285859 5.663453 3.675440 3.131500 11 12 13 14 15 11 H 0.000000 12 C 2.168319 0.000000 13 C 2.838580 1.441188 0.000000 14 H 3.873592 2.135895 1.087631 0.000000 15 C 2.866948 2.567996 1.508719 2.185142 0.000000 16 H 3.025134 2.869767 2.129565 2.630714 1.100428 17 H 3.910043 3.478827 2.163790 2.448440 1.092084 18 H 2.374476 2.862605 2.169414 3.080536 1.092721 19 H 3.081703 1.097915 2.098393 2.385020 3.489754 20 H 2.520587 2.703341 4.081424 4.763427 4.757651 21 H 3.062377 2.805448 4.163964 4.808070 5.144524 22 H 2.538837 1.254350 2.174372 2.593004 2.982676 23 O 3.513030 2.682165 3.575878 3.807221 4.201849 24 C 4.154911 3.692731 4.244943 4.424410 4.462254 25 C 3.663662 4.014066 4.454624 4.911391 4.208332 26 H 4.626322 5.045798 5.329796 5.715087 4.892497 27 H 3.015394 3.501065 3.698409 4.256441 3.215822 28 H 3.463124 4.203748 4.902726 5.503237 4.736638 29 C 5.412856 5.022057 5.725949 5.845735 6.011892 30 H 6.021094 5.267720 5.987295 5.943685 6.484959 31 H 6.143383 5.895656 6.447654 6.542637 6.537643 32 H 5.316189 5.208013 6.114747 6.380872 6.427348 33 C 4.973964 4.119894 4.191271 4.046500 4.316749 34 H 5.613980 4.387290 4.498201 4.133819 4.911000 35 H 4.530358 3.615357 3.365413 3.196600 3.356125 36 H 5.757168 5.130179 5.096046 4.952566 4.981293 37 Br 4.157689 3.174246 2.377788 2.645224 3.036224 16 17 18 19 20 16 H 0.000000 17 H 1.776180 0.000000 18 H 1.772121 1.774994 0.000000 19 H 3.850467 4.260647 3.849955 0.000000 20 H 4.672933 5.825155 4.673380 2.919201 0.000000 21 H 5.417697 6.106466 5.005823 2.548787 1.760679 22 H 2.801865 3.931666 3.421288 1.822286 2.427997 23 O 3.714379 5.123188 4.648400 2.978001 2.523607 24 C 3.668620 5.293657 4.953571 4.190572 3.586799 25 C 3.306010 5.077228 4.432800 4.804211 3.739867 26 H 3.878763 5.635958 5.132190 5.849870 4.797794 27 H 2.308327 4.074200 3.394485 4.444345 3.805204 28 H 3.979341 5.704407 4.750965 4.959066 3.234108 29 C 5.203487 6.839602 6.465658 5.345774 4.277715 30 H 5.758088 7.265206 7.044048 5.381756 4.650295 31 H 5.614172 7.290319 7.000575 6.308674 5.248198 32 H 5.685688 7.351185 6.725221 5.515612 3.870174 33 C 3.461010 4.880486 5.074994 4.583486 4.846875 34 H 4.207602 5.411170 5.758369 4.598309 5.181753 35 H 2.528581 3.821794 4.206601 4.191801 4.903797 36 H 4.007810 5.442171 5.710296 5.660060 5.738254 37 Br 4.079308 3.051033 3.175174 3.292848 5.601012 21 22 23 24 25 21 H 0.000000 22 H 3.200113 0.000000 23 O 3.773860 1.463867 0.000000 24 C 5.041843 2.458368 1.385198 0.000000 25 C 5.333291 2.999681 2.438172 1.552295 0.000000 26 H 6.422443 4.033115 3.395055 2.225066 1.099483 27 H 5.198439 2.732343 2.744262 2.191488 1.097375 28 H 4.936363 3.281657 2.679130 2.181712 1.097200 29 C 5.814194 3.775408 2.381848 1.551241 2.510614 30 H 5.989154 4.045699 2.632918 2.182866 3.473699 31 H 6.843080 4.650428 3.353868 2.223873 2.778026 32 H 5.482220 4.030654 2.642177 2.181757 2.751192 33 C 6.064727 3.025945 2.427925 1.552610 2.521081 34 H 6.228455 3.333066 2.669887 2.183742 3.481456 35 H 5.947468 2.753469 2.728368 2.190217 2.767603 36 H 7.066275 4.050920 3.388280 2.226139 2.795776 37 Br 4.957374 4.315461 5.763806 6.589559 6.734099 26 27 28 29 30 26 H 0.000000 27 H 1.774908 0.000000 28 H 1.780015 1.770461 0.000000 29 C 2.763539 3.477904 2.766694 0.000000 30 H 3.782137 4.332604 3.767541 1.097278 0.000000 31 H 2.576558 3.786573 3.144646 1.099571 1.780215 32 H 3.098273 3.767426 2.552361 1.097580 1.772166 33 C 2.800319 2.764156 3.480230 2.518355 2.768620 34 H 3.812774 3.769583 4.328343 2.774626 2.572185 35 H 3.148024 2.556703 3.767626 3.482938 3.780495 36 H 2.625903 3.133506 3.811622 2.777230 3.125339 37 Br 7.615887 5.902684 7.049899 8.032997 8.226110 31 32 33 34 35 31 H 0.000000 32 H 1.780271 0.000000 33 C 2.782111 3.478933 0.000000 34 H 3.143373 3.778472 1.097529 0.000000 35 H 3.792078 4.333107 1.097616 1.771479 0.000000 36 H 2.588018 3.790627 1.099624 1.779343 1.775285 37 Br 8.804703 8.337612 6.527873 6.720886 5.656426 36 37 36 H 0.000000 37 Br 7.419989 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564852 2.326840 -0.314549 2 6 0 -0.735771 3.589643 0.537992 3 6 0 -1.634125 4.645031 -0.116296 4 1 0 -1.737183 5.535520 0.515458 5 1 0 -1.225991 4.967314 -1.082627 6 1 0 -2.640196 4.247673 -0.300200 7 1 0 -1.154742 3.311641 1.516252 8 1 0 0.251495 4.028408 0.745562 9 6 0 0.370062 1.283495 0.311889 10 1 0 1.386142 1.697757 0.413732 11 1 0 0.020642 1.067020 1.331804 12 6 0 0.428446 -0.008525 -0.506268 13 6 0 1.268188 -1.082679 -0.039312 14 1 0 1.394662 -1.897980 -0.747994 15 6 0 1.225927 -1.533373 1.399897 16 1 0 0.224149 -1.938633 1.607616 17 1 0 1.959264 -2.318213 1.597104 18 1 0 1.402607 -0.707419 2.093168 19 1 0 0.624525 0.206245 -1.564968 20 1 0 -1.536829 1.847674 -0.489795 21 1 0 -0.176191 2.611981 -1.304956 22 1 0 -0.745741 -0.446856 -0.556723 23 8 0 -2.168950 -0.564355 -0.878555 24 6 0 -2.961796 -1.424990 -0.137290 25 6 0 -2.956487 -1.067787 1.373338 26 1 0 -3.630701 -1.701999 1.966695 27 1 0 -1.945953 -1.172826 1.788092 28 1 0 -3.261995 -0.022448 1.506676 29 6 0 -4.420421 -1.307860 -0.652111 30 1 0 -4.458797 -1.554120 -1.720709 31 1 0 -5.117384 -1.971582 -0.120349 32 1 0 -4.772669 -0.274951 -0.535052 33 6 0 -2.500341 -2.898623 -0.298733 34 1 0 -2.490237 -3.170370 -1.362039 35 1 0 -1.479485 -3.021958 0.085197 36 1 0 -3.147262 -3.612548 0.231340 37 35 0 3.557043 -0.466329 -0.226748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5016832 0.2636427 0.1873843 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.9901504879 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 -0.000965 0.000179 -0.003639 Ang= -0.43 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= 20892963. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 1015. Iteration 1 A*A^-1 deviation from orthogonality is 5.10D-15 for 1856 919. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2630. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2638 2481. Error on total polarization charges = 0.01009 SCF Done: E(RB3LYP) = -3080.64346973 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0068 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 0.000118260 -0.000066574 -0.000064278 2 6 -0.000055194 -0.000062877 0.000016021 3 6 -0.000006121 0.000051558 0.000024428 4 1 0.000009292 0.000028050 -0.000002224 5 1 -0.000004676 -0.000020384 0.000024346 6 1 0.000005024 -0.000020784 -0.000042331 7 1 -0.000056078 -0.000062608 0.000044346 8 1 0.000072356 -0.000062835 -0.000039523 9 6 0.000066088 0.000101842 -0.000061933 10 1 0.000026233 0.000037627 0.000061383 11 1 -0.000051845 0.000041787 -0.000051427 12 6 -0.000122972 0.000105309 0.000253314 13 6 -0.000476412 0.000312598 0.000192791 14 1 0.000045965 0.000043760 0.000000676 15 6 0.000561656 -0.000196814 -0.000269327 16 1 -0.000043778 -0.000030621 -0.000014417 17 1 0.000019636 -0.000109856 -0.000020870 18 1 -0.000017225 0.000121665 0.000084357 19 1 0.000021699 0.000006745 0.000011886 20 1 -0.000028510 -0.000010945 0.000181214 21 1 -0.000073070 -0.000000778 -0.000057672 22 1 0.000174228 -0.000004403 0.000014360 23 8 -0.000366563 -0.000143098 -0.000482617 24 6 0.000138805 0.000164733 0.000365878 25 6 0.000004379 -0.000189731 -0.000031841 26 1 0.000021509 0.000008530 0.000007943 27 1 -0.000047475 0.000009902 -0.000013768 28 1 0.000095578 0.000128406 0.000091417 29 6 0.000006136 0.000006255 -0.000068466 30 1 -0.000010866 -0.000006607 -0.000005582 31 1 0.000007720 0.000012355 0.000001437 32 1 -0.000036480 0.000031167 -0.000044152 33 6 0.000102931 0.000065898 -0.000160761 34 1 0.000045806 0.000001358 0.000062172 35 1 -0.000004968 0.000003104 0.000015253 36 1 -0.000032787 -0.000010783 0.000024226 37 35 -0.000108279 -0.000282950 -0.000046259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561656 RMS 0.000130063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000593134 RMS 0.000092214 Search for a saddle point. Step number 96 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 85 86 88 89 90 91 93 94 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 --- -0.02725 0.00129 0.00214 0.00258 0.00318 Eigenvalues --- 0.00368 0.00386 0.00498 0.00614 0.00824 Eigenvalues --- 0.00846 0.01478 0.02069 0.02395 0.02877 Eigenvalues --- 0.03408 0.03479 0.03681 0.03874 0.03995 Eigenvalues --- 0.04029 0.04164 0.04225 0.04493 0.04588 Eigenvalues --- 0.04595 0.04620 0.04718 0.04725 0.04855 Eigenvalues --- 0.04896 0.04922 0.04998 0.05586 0.06044 Eigenvalues --- 0.06422 0.06656 0.06989 0.07145 0.07443 Eigenvalues --- 0.07604 0.07702 0.07764 0.08843 0.09881 Eigenvalues --- 0.10215 0.11393 0.11755 0.11788 0.12001 Eigenvalues --- 0.12079 0.12340 0.12495 0.12663 0.12936 Eigenvalues --- 0.13379 0.13621 0.13664 0.14352 0.14504 Eigenvalues --- 0.14602 0.14981 0.16133 0.16416 0.17391 Eigenvalues --- 0.17709 0.18217 0.18975 0.20289 0.22165 Eigenvalues --- 0.22985 0.24365 0.24666 0.25775 0.27921 Eigenvalues --- 0.28469 0.29594 0.31427 0.31951 0.32309 Eigenvalues --- 0.32432 0.32490 0.32697 0.32770 0.32909 Eigenvalues --- 0.33037 0.33071 0.33223 0.33283 0.33333 Eigenvalues --- 0.33453 0.33565 0.33613 0.33681 0.33904 Eigenvalues --- 0.33935 0.34023 0.34102 0.34300 0.34335 Eigenvalues --- 0.34483 0.38134 0.43807 0.58399 1.36502 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A71 D40 1 0.69405 -0.39973 -0.39753 0.10934 -0.10790 A36 D53 R14 D38 D52 1 0.10656 0.10511 0.10459 0.10341 0.09436 RFO step: Lambda0=1.379126711D-07 Lambda=-4.90725821D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01448358 RMS(Int)= 0.00008364 Iteration 2 RMS(Cart)= 0.00032122 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89734 0.00003 0.00000 0.00005 0.00005 2.89738 R2 2.90001 0.00001 0.00000 -0.00020 -0.00020 2.89981 R3 2.07444 -0.00010 0.00000 -0.00023 -0.00023 2.07422 R4 2.08150 -0.00000 0.00000 -0.00014 -0.00014 2.08137 R5 2.89626 0.00001 0.00000 -0.00002 -0.00002 2.89624 R6 2.07854 -0.00001 0.00000 -0.00001 -0.00001 2.07853 R7 2.07895 -0.00000 0.00000 -0.00010 -0.00010 2.07885 R8 2.07242 0.00000 0.00000 -0.00001 -0.00001 2.07241 R9 2.07374 -0.00000 0.00000 -0.00001 -0.00001 2.07373 R10 2.07345 0.00001 0.00000 -0.00001 -0.00001 2.07344 R11 2.08248 -0.00002 0.00000 -0.00011 -0.00011 2.08237 R12 2.07800 0.00002 0.00000 -0.00003 -0.00003 2.07797 R13 2.89202 0.00006 0.00000 -0.00043 -0.00043 2.89159 R14 2.72345 0.00002 0.00000 0.00015 0.00015 2.72360 R15 2.07476 0.00000 0.00000 0.00002 0.00002 2.07478 R16 2.37038 0.00016 0.00000 -0.00141 -0.00141 2.36897 R17 2.05533 -0.00001 0.00000 -0.00004 -0.00004 2.05529 R18 2.85107 -0.00059 0.00000 -0.00040 -0.00040 2.85066 R19 4.49337 0.00021 0.00000 0.00496 0.00496 4.49833 R20 2.07951 -0.00004 0.00000 0.00001 0.00001 2.07951 R21 2.06374 0.00000 0.00000 -0.00003 -0.00003 2.06371 R22 2.06494 0.00002 0.00000 0.00015 0.00016 2.06510 R23 6.00021 0.00008 0.00000 0.01784 0.01784 6.01804 R24 2.76631 0.00005 0.00000 0.00440 0.00440 2.77071 R25 2.61764 0.00013 0.00000 0.00000 0.00000 2.61765 R26 2.93341 0.00000 0.00000 -0.00046 -0.00046 2.93295 R27 2.93142 0.00002 0.00000 0.00036 0.00036 2.93178 R28 2.93401 -0.00002 0.00000 0.00048 0.00048 2.93449 R29 2.07772 0.00000 0.00000 0.00007 0.00007 2.07779 R30 2.07374 0.00003 0.00000 0.00002 0.00002 2.07376 R31 2.07341 0.00011 0.00000 0.00007 0.00007 2.07348 R32 2.07355 0.00000 0.00000 -0.00001 -0.00001 2.07355 R33 2.07789 0.00001 0.00000 0.00003 0.00003 2.07792 R34 2.07413 -0.00006 0.00000 -0.00013 -0.00013 2.07399 R35 2.07403 -0.00004 0.00000 -0.00014 -0.00014 2.07389 R36 2.07419 0.00001 0.00000 0.00011 0.00011 2.07430 R37 2.07799 -0.00001 0.00000 0.00001 0.00001 2.07800 A1 1.98330 -0.00006 0.00000 -0.00032 -0.00031 1.98298 A2 1.92792 0.00001 0.00000 0.00039 0.00039 1.92831 A3 1.90297 0.00001 0.00000 0.00041 0.00041 1.90338 A4 1.88370 0.00001 0.00000 0.00055 0.00055 1.88424 A5 1.90506 0.00002 0.00000 -0.00035 -0.00035 1.90471 A6 1.85655 0.00003 0.00000 -0.00072 -0.00072 1.85583 A7 1.97700 -0.00000 0.00000 0.00032 0.00032 1.97733 A8 1.90587 0.00000 0.00000 0.00013 0.00013 1.90600 A9 1.91066 0.00001 0.00000 -0.00046 -0.00046 1.91020 A10 1.90759 -0.00000 0.00000 0.00003 0.00003 1.90761 A11 1.90914 -0.00001 0.00000 -0.00006 -0.00006 1.90908 A12 1.84921 0.00000 0.00000 0.00002 0.00002 1.84923 A13 1.94798 0.00001 0.00000 -0.00009 -0.00009 1.94789 A14 1.93923 0.00000 0.00000 0.00014 0.00014 1.93937 A15 1.93867 -0.00001 0.00000 -0.00009 -0.00009 1.93858 A16 1.87942 -0.00000 0.00000 -0.00006 -0.00006 1.87937 A17 1.88015 0.00000 0.00000 0.00008 0.00008 1.88023 A18 1.87526 -0.00000 0.00000 0.00003 0.00003 1.87529 A19 1.92183 -0.00013 0.00000 -0.00093 -0.00093 1.92090 A20 1.89533 -0.00004 0.00000 0.00088 0.00088 1.89621 A21 1.95950 0.00032 0.00000 -0.00058 -0.00058 1.95892 A22 1.85592 0.00004 0.00000 0.00031 0.00031 1.85623 A23 1.90879 -0.00013 0.00000 -0.00001 -0.00001 1.90878 A24 1.91960 -0.00006 0.00000 0.00038 0.00038 1.91998 A25 2.06945 -0.00014 0.00000 0.00061 0.00062 2.07008 A26 1.93604 0.00001 0.00000 -0.00062 -0.00061 1.93543 A27 1.85544 0.00029 0.00000 0.00302 0.00302 1.85846 A28 1.93282 0.00003 0.00000 -0.00024 -0.00025 1.93257 A29 1.87341 -0.00007 0.00000 -0.00214 -0.00214 1.87126 A30 1.76884 -0.00010 0.00000 -0.00076 -0.00076 1.76807 A31 1.99912 -0.00000 0.00000 -0.00006 -0.00006 1.99905 A32 2.11228 -0.00002 0.00000 -0.00007 -0.00008 2.11220 A33 1.91999 -0.00003 0.00000 -0.00033 -0.00032 1.91967 A34 1.98329 -0.00000 0.00000 0.00048 0.00049 1.98377 A35 1.60181 -0.00001 0.00000 -0.00027 -0.00027 1.60154 A36 1.75137 0.00008 0.00000 0.00012 0.00011 1.75148 A37 1.89186 -0.00002 0.00000 -0.00044 -0.00043 1.89143 A38 1.94780 -0.00010 0.00000 -0.00040 -0.00041 1.94739 A39 1.95507 0.00009 0.00000 0.00036 0.00035 1.95543 A40 1.88868 0.00004 0.00000 -0.00017 -0.00018 1.88850 A41 1.88158 -0.00002 0.00000 -0.00011 -0.00011 1.88147 A42 1.89660 0.00000 0.00000 0.00074 0.00075 1.89735 A43 1.26982 -0.00005 0.00000 -0.00602 -0.00603 1.26379 A44 2.08139 0.00039 0.00000 0.00246 0.00246 2.08385 A45 1.95610 -0.00003 0.00000 0.00193 0.00193 1.95803 A46 1.88987 0.00008 0.00000 0.00124 0.00123 1.89110 A47 1.94330 -0.00004 0.00000 -0.00201 -0.00201 1.94129 A48 1.88474 0.00002 0.00000 0.00084 0.00084 1.88558 A49 1.89503 0.00011 0.00000 -0.00016 -0.00016 1.89487 A50 1.89297 -0.00015 0.00000 -0.00189 -0.00189 1.89108 A51 1.97181 -0.00004 0.00000 -0.00108 -0.00108 1.97072 A52 1.92722 0.00000 0.00000 -0.00022 -0.00022 1.92700 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-0.00461 -0.00462 2.93285 D1 3.10856 0.00005 0.00000 0.01466 0.01466 3.12322 D2 -1.04442 0.00005 0.00000 0.01501 0.01501 -1.02941 D3 0.97285 0.00006 0.00000 0.01485 0.01485 0.98771 D4 -1.05475 0.00003 0.00000 0.01544 0.01544 -1.03931 D5 1.07547 0.00002 0.00000 0.01579 0.01579 1.09125 D6 3.09274 0.00003 0.00000 0.01563 0.01563 3.10837 D7 0.97942 0.00007 0.00000 0.01503 0.01503 0.99445 D8 3.10964 0.00006 0.00000 0.01538 0.01538 3.12502 D9 -1.15628 0.00007 0.00000 0.01522 0.01522 -1.14105 D10 -1.09233 0.00009 0.00000 0.00871 0.00871 -1.08362 D11 0.93322 0.00004 0.00000 0.00907 0.00907 0.94229 D12 3.05961 0.00013 0.00000 0.00979 0.00979 3.06939 D13 3.04649 0.00011 0.00000 0.00802 0.00802 3.05450 D14 -1.21115 0.00006 0.00000 0.00838 0.00838 -1.20277 D15 0.91524 0.00016 0.00000 0.00910 0.00910 0.92433 D16 1.03564 0.00007 0.00000 0.00876 0.00876 1.04440 D17 3.06119 0.00002 0.00000 0.00912 0.00912 3.07031 D18 -1.09561 0.00011 0.00000 0.00984 0.00984 -1.08577 D19 -3.14114 -0.00003 0.00000 -0.00198 -0.00198 3.14006 D20 -1.04310 -0.00002 0.00000 -0.00202 -0.00202 -1.04512 D21 1.04345 -0.00003 0.00000 -0.00195 -0.00195 1.04150 D22 1.01279 -0.00003 0.00000 -0.00239 -0.00239 1.01040 D23 3.11084 -0.00002 0.00000 -0.00243 -0.00243 3.10841 D24 -1.08580 -0.00003 0.00000 -0.00236 -0.00236 -1.08816 D25 -1.00459 -0.00002 0.00000 -0.00240 -0.00240 -1.00699 D26 1.09345 -0.00002 0.00000 -0.00244 -0.00244 1.09101 D27 -3.10318 -0.00002 0.00000 -0.00237 -0.00237 -3.10555 D28 -3.14158 -0.00010 0.00000 -0.00904 -0.00904 3.13257 D29 0.87631 -0.00002 0.00000 -0.00863 -0.00862 0.86768 D30 -1.03223 -0.00005 0.00000 -0.00901 -0.00900 -1.04123 D31 1.00296 -0.00005 0.00000 -0.00745 -0.00745 0.99551 D32 -1.26233 0.00003 0.00000 -0.00704 -0.00703 -1.26937 D33 3.11231 -0.00000 0.00000 -0.00742 -0.00741 3.10490 D34 -1.02909 0.00001 0.00000 -0.00804 -0.00804 -1.03713 D35 2.98880 0.00009 0.00000 -0.00763 -0.00762 2.98118 D36 1.08026 0.00006 0.00000 -0.00801 -0.00800 1.07226 D37 -2.96878 0.00010 0.00000 0.00303 0.00303 -2.96575 D38 0.83461 0.00014 0.00000 0.00233 0.00232 0.83694 D39 -1.19405 0.00007 0.00000 0.00250 0.00250 -1.19154 D40 -0.70202 0.00001 0.00000 0.00245 0.00245 -0.69957 D41 3.10138 0.00005 0.00000 0.00175 0.00175 3.10312 D42 1.07272 -0.00002 0.00000 0.00192 0.00192 1.07464 D43 1.21425 -0.00013 0.00000 0.00034 0.00034 1.21459 D44 -1.26554 -0.00009 0.00000 -0.00036 -0.00036 -1.26591 D45 2.98898 -0.00016 0.00000 -0.00019 -0.00019 2.98880 D46 -1.68380 0.00013 0.00000 0.03514 0.03515 -1.64866 D47 0.60834 0.00027 0.00000 0.03947 0.03945 0.64778 D48 2.63444 0.00010 0.00000 0.03500 0.03502 2.66946 D49 1.11567 0.00001 0.00000 0.01074 0.01075 1.12641 D50 -3.08928 -0.00001 0.00000 0.01001 0.01001 -3.07927 D51 -0.95819 -0.00001 0.00000 0.01094 0.01094 -0.94724 D52 -1.36960 0.00005 0.00000 0.01023 0.01023 -1.35937 D53 0.70863 0.00003 0.00000 0.00950 0.00950 0.71813 D54 2.83973 0.00003 0.00000 0.01043 0.01043 2.85016 D55 -3.05495 0.00003 0.00000 0.01037 0.01037 -3.04458 D56 -0.97671 0.00001 0.00000 0.00963 0.00964 -0.96707 D57 1.15439 0.00001 0.00000 0.01056 0.01057 1.16495 D58 1.80330 -0.00002 0.00000 -0.00228 -0.00227 1.80104 D59 -2.43836 -0.00004 0.00000 -0.00253 -0.00252 -2.44089 D60 -0.44141 -0.00003 0.00000 -0.00209 -0.00207 -0.44348 D61 -0.78306 -0.00004 0.00000 -0.00463 -0.00461 -0.78767 D62 -2.86298 -0.00006 0.00000 -0.00424 -0.00423 -2.86721 D63 1.37701 -0.00010 0.00000 -0.00437 -0.00436 1.37266 D64 0.65300 -0.00011 0.00000 0.00463 0.00463 0.65763 D65 1.02539 0.00003 0.00000 -0.02307 -0.02307 1.00232 D66 3.10248 0.00009 0.00000 -0.02006 -0.02006 3.08242 D67 -1.10115 -0.00006 0.00000 -0.02280 -0.02280 -1.12395 D68 3.07827 0.00003 0.00000 0.00777 0.00777 3.08603 D69 -1.09668 0.00001 0.00000 0.00704 0.00704 -1.08964 D70 0.96899 0.00009 0.00000 0.00898 0.00898 0.97797 D71 0.99815 -0.00006 0.00000 0.00454 0.00454 1.00269 D72 3.10640 -0.00009 0.00000 0.00381 0.00381 3.11021 D73 -1.11112 -0.00000 0.00000 0.00575 0.00575 -1.10537 D74 -1.05099 0.00004 0.00000 0.00640 0.00640 -1.04460 D75 1.05725 0.00002 0.00000 0.00567 0.00567 1.06292 D76 3.12291 0.00010 0.00000 0.00761 0.00761 3.13053 D77 1.01924 -0.00003 0.00000 -0.00312 -0.00312 1.01612 D78 3.13030 -0.00004 0.00000 -0.00383 -0.00383 3.12647 D79 -1.04349 -0.00004 0.00000 -0.00344 -0.00344 -1.04694 D80 3.14090 -0.00001 0.00000 0.00043 0.00043 3.14133 D81 -1.03123 -0.00002 0.00000 -0.00028 -0.00028 -1.03151 D82 1.07816 -0.00002 0.00000 0.00011 0.00011 1.07827 D83 -1.09181 0.00005 0.00000 -0.00032 -0.00032 -1.09213 D84 1.01925 0.00004 0.00000 -0.00103 -0.00103 1.01823 D85 3.12864 0.00004 0.00000 -0.00064 -0.00064 3.12800 D86 -0.97329 0.00000 0.00000 -0.00022 -0.00022 -0.97351 D87 1.09325 -0.00000 0.00000 -0.00149 -0.00149 1.09176 D88 -3.08259 -0.00000 0.00000 -0.00049 -0.00049 -3.08308 D89 -3.13488 -0.00001 0.00000 -0.00121 -0.00121 -3.13609 D90 -1.06834 -0.00001 0.00000 -0.00248 -0.00248 -1.07082 D91 1.03901 -0.00001 0.00000 -0.00148 -0.00148 1.03752 D92 1.10441 -0.00001 0.00000 -0.00109 -0.00109 1.10332 D93 -3.11223 -0.00002 0.00000 -0.00236 -0.00236 -3.11459 D94 -1.00488 -0.00002 0.00000 -0.00137 -0.00136 -1.00625 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.055027 0.001800 NO RMS Displacement 0.014514 0.001200 NO Predicted change in Energy=-2.474038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227593 -0.100860 -0.232625 2 6 0 0.634465 -0.145008 1.244972 3 6 0 2.151600 -0.203481 1.454319 4 1 0 2.411451 -0.232548 2.519367 5 1 0 2.581817 -1.095615 0.981843 6 1 0 2.644656 0.672184 1.013876 7 1 0 0.230556 0.740072 1.758092 8 1 0 0.165455 -1.014915 1.728160 9 6 0 -1.290890 -0.068008 -0.451402 10 1 0 -1.750706 -0.984851 -0.048603 11 1 0 -1.711188 0.768401 0.125585 12 6 0 -1.660023 0.077685 -1.929211 13 6 0 -3.054450 0.112029 -2.292035 14 1 0 -3.244928 0.043539 -3.360644 15 6 0 -4.026556 1.003251 -1.559694 16 1 0 -3.740805 2.050460 -1.740384 17 1 0 -5.048699 0.861975 -1.917297 18 1 0 -4.006046 0.832824 -0.480454 19 1 0 -1.116844 -0.653376 -2.542358 20 1 0 0.659443 0.780656 -0.723772 21 1 0 0.647584 -0.979194 -0.747647 22 1 0 -1.148574 1.153741 -2.319142 23 8 0 -0.158255 2.160027 -2.714597 24 6 0 -0.528872 3.493568 -2.770196 25 6 0 -1.079452 4.005961 -1.412560 26 1 0 -1.325256 5.077551 -1.427276 27 1 0 -1.988750 3.457037 -1.136666 28 1 0 -0.336768 3.835970 -0.622969 29 6 0 0.724774 4.334449 -3.128275 30 1 0 1.138915 3.995180 -4.086082 31 1 0 0.510963 5.410144 -3.207361 32 1 0 1.498003 4.193535 -2.362254 33 6 0 -1.606276 3.732622 -3.862645 34 1 0 -1.237794 3.371209 -4.831152 35 1 0 -2.519679 3.172160 -3.625029 36 1 0 -1.880781 4.791646 -3.973550 37 35 0 -4.048881 -2.015615 -1.903940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533228 0.000000 3 C 2.560882 1.532626 0.000000 4 H 3.515684 2.188475 1.096674 0.000000 5 H 2.829637 2.182905 1.097372 1.771409 0.000000 6 H 2.827287 2.182218 1.097216 1.771843 1.769206 7 H 2.161049 1.099910 2.161708 2.506358 3.082327 8 H 2.164264 1.100081 2.162911 2.506512 2.530279 9 C 1.534514 2.567217 3.937113 4.749723 4.255353 10 H 2.174620 2.840372 4.254093 4.948129 4.454756 11 H 2.154716 2.754892 4.198954 4.871164 4.757902 12 C 2.544283 3.922971 5.104488 6.038459 5.276749 13 C 3.880502 5.117087 6.421656 7.290020 6.629041 14 H 4.675869 6.024694 7.236532 8.163661 7.355666 15 C 4.591074 5.559655 6.979261 7.721002 7.384799 16 H 4.759170 5.733709 7.071550 7.823545 7.568611 17 H 5.621782 6.581209 8.021677 8.748474 8.394162 18 H 4.342452 5.046543 6.537116 7.163673 7.018343 19 H 2.729039 4.203497 5.182525 6.184418 5.127930 20 H 1.097629 2.175645 2.817648 3.822835 3.181987 21 H 1.101413 2.160224 2.777129 3.787094 2.597296 22 H 2.796678 4.191525 5.193477 6.164961 5.465521 23 O 3.379448 4.649707 5.319912 6.302553 5.636565 24 C 4.464461 5.542036 6.220903 7.106962 6.694385 25 C 4.468399 5.218288 6.031426 6.753622 6.720427 26 H 5.536647 6.185187 6.948483 7.598428 7.692663 27 H 4.288134 5.052542 6.103695 6.807450 6.790052 28 H 3.996186 4.503408 5.179215 5.829221 5.950975 29 C 5.320145 6.260909 6.605211 7.456420 7.058845 30 H 5.697120 6.768735 7.024979 7.945124 7.326802 31 H 6.269012 7.120269 7.479020 8.261188 8.010167 32 H 4.958940 5.707954 5.858940 6.652430 6.350808 33 C 5.588891 6.792988 7.608196 8.520257 8.020042 34 H 5.945508 7.265564 7.985835 8.962934 8.266370 35 H 5.456058 6.683498 7.682160 8.582639 8.090887 36 H 6.509714 7.611175 8.406733 9.264111 8.895536 37 Br 4.974718 5.945465 7.280639 8.029998 7.289740 6 7 8 9 10 6 H 0.000000 7 H 2.527122 0.000000 8 H 3.082684 1.756449 0.000000 9 C 4.264205 2.801724 2.787124 0.000000 10 H 4.815997 3.188245 2.613324 1.101943 0.000000 11 H 4.446537 2.536976 3.044708 1.099612 1.762327 12 C 5.248376 4.196338 4.231135 1.530165 2.161918 13 C 6.612309 5.252545 5.272547 2.555482 2.817069 14 H 7.363343 6.226203 6.216668 3.506336 3.776228 15 C 7.158068 5.403700 5.697011 3.140029 3.378674 16 H 7.089408 5.452353 6.056912 3.485896 4.004464 17 H 8.235017 6.433807 6.633210 4.139426 4.216579 18 H 6.818407 4.792545 5.068879 2.860843 2.928651 19 H 5.343481 4.717103 4.473514 2.178312 2.594315 20 H 2.640503 2.518976 3.078972 2.144345 3.062954 21 H 3.133417 3.067330 2.522567 2.162337 2.498097 22 H 5.072425 4.323998 4.776023 2.236376 3.176710 23 O 4.896069 4.708757 5.470204 3.371803 4.419692 24 C 5.687767 5.353864 6.406537 4.317673 5.381095 25 C 5.556136 4.736580 6.051703 4.191152 5.217199 26 H 6.413009 5.601861 7.021192 5.237394 6.231730 27 H 5.817962 4.548278 5.731158 3.658215 4.579401 28 H 4.645180 3.946631 5.413975 4.022541 5.056623 29 C 5.852824 6.086081 7.246620 5.532647 6.626261 30 H 6.270497 6.750942 7.736542 5.968614 7.032201 31 H 6.694755 6.822310 8.109261 6.391567 7.482570 32 H 5.011286 5.523594 6.755378 5.439672 6.536266 33 C 7.156617 6.627367 7.545544 5.116721 6.068140 34 H 7.518145 7.245486 8.014472 5.568954 6.489307 35 H 7.378325 6.515892 7.307406 4.698992 5.537408 36 H 7.894553 7.329715 8.391229 6.030733 6.984987 37 Br 7.780832 6.270397 5.652803 3.675535 3.128316 11 12 13 14 15 11 H 0.000000 12 C 2.168385 0.000000 13 C 2.842545 1.441266 0.000000 14 H 3.877058 2.135905 1.087611 0.000000 15 C 2.873369 2.567819 1.508506 2.185271 0.000000 16 H 3.040537 2.873526 2.129065 2.626570 1.100432 17 H 3.914218 3.478272 2.163302 2.450852 1.092069 18 H 2.374407 2.858838 2.169540 3.081844 1.092805 19 H 3.081009 1.097927 2.098291 2.384119 3.489480 20 H 2.518223 2.706875 4.086504 4.768705 4.765176 21 H 3.062748 2.799667 4.157037 4.798478 5.141702 22 H 2.538053 1.253604 2.172157 2.590748 2.980301 23 O 3.523472 2.684825 3.572227 3.797953 4.199487 24 C 4.148488 3.695269 4.247586 4.430382 4.461030 25 C 3.639612 4.004415 4.453852 4.917834 4.209909 26 H 4.596639 5.036136 5.328633 5.724013 4.890243 27 H 2.983132 3.486575 3.695899 4.263335 3.217557 28 H 3.443740 4.193087 4.902991 5.507703 4.745133 29 C 5.407238 5.024446 5.728060 5.850166 6.011029 30 H 6.022735 5.275691 5.990140 5.946411 6.482004 31 H 6.131253 5.897624 6.451358 6.552149 6.536406 32 H 5.312231 5.205851 6.114610 6.380803 6.429835 33 C 4.970271 4.135169 4.203894 4.067741 4.314025 34 H 5.618537 4.409857 4.513271 4.155041 4.907837 35 H 4.527563 3.631885 3.380423 3.222446 3.352680 36 H 5.746144 5.142906 5.109189 4.978059 4.978252 37 Br 4.163476 3.176348 2.380415 2.647346 3.038512 16 17 18 19 20 16 H 0.000000 17 H 1.776058 0.000000 18 H 1.772121 1.775526 0.000000 19 H 3.852151 4.259868 3.848081 0.000000 20 H 4.691278 5.832152 4.672121 2.918715 0.000000 21 H 5.424232 6.099642 5.001108 2.537785 1.760052 22 H 2.803343 3.931613 3.413050 1.821127 2.439943 23 O 3.714265 5.122213 4.643098 2.977213 2.556301 24 C 3.668731 5.299203 4.940973 4.194611 3.599977 25 C 3.318772 5.088647 4.416171 4.794503 3.728374 26 H 3.885382 5.645815 5.108896 5.842120 4.785107 27 H 2.326506 4.087422 3.374402 4.430766 3.787667 28 H 4.003015 5.720334 4.743712 4.944371 3.215205 29 C 5.204253 6.845256 6.453913 5.349136 4.291311 30 H 5.752904 7.266854 7.033610 5.392644 4.676343 31 H 5.614003 7.297941 6.985073 6.313340 5.255703 32 H 5.694261 7.359116 6.717895 5.510210 3.877570 33 C 3.448170 4.886233 5.060330 4.606482 4.868276 34 H 4.190739 5.413853 5.747625 4.631468 5.213544 35 H 2.510229 3.827434 4.191674 4.216023 4.923759 36 H 3.995100 5.450339 5.691286 5.681565 5.753419 37 Br 4.081008 3.046365 3.184612 3.295469 5.601807 21 22 23 24 25 21 H 0.000000 22 H 3.200811 0.000000 23 O 3.791170 1.466195 0.000000 24 C 5.047806 2.462167 1.385200 0.000000 25 C 5.317568 2.993631 2.439544 1.552050 0.000000 26 H 6.406102 4.027769 3.395738 2.224110 1.099519 27 H 5.175107 2.722006 2.742775 2.191119 1.097387 28 H 4.916330 3.275727 2.686180 2.182826 1.097238 29 C 5.823070 3.779025 2.383062 1.551429 2.511337 30 H 6.010902 4.053203 2.632757 2.182816 3.474045 31 H 6.847809 4.654026 3.354688 2.223878 2.778931 32 H 5.485189 4.030704 2.646222 2.182795 2.753249 33 C 6.081472 3.040151 2.426486 1.552865 2.520947 34 H 6.257449 3.351913 2.666866 2.182907 3.480625 35 H 5.961932 2.767542 2.725734 2.190286 2.768482 36 H 7.078253 4.062948 3.387843 2.227269 2.796086 37 Br 4.946511 4.316132 5.764557 6.594843 6.731889 26 27 28 29 30 26 H 0.000000 27 H 1.775034 0.000000 28 H 1.779196 1.771022 0.000000 29 C 2.765542 3.478444 2.766209 0.000000 30 H 3.783242 4.332545 3.767777 1.097275 0.000000 31 H 2.578957 3.788268 3.142571 1.099586 1.780056 32 H 3.102654 3.768547 2.553303 1.097510 1.771968 33 C 2.796217 2.766442 3.481068 2.517000 2.766755 34 H 3.808625 3.771012 4.328586 2.771154 2.567726 35 H 3.144404 2.560272 3.770691 3.481976 3.778259 36 H 2.621805 3.136998 3.810996 2.777127 3.124994 37 Br 7.613038 5.897692 7.047107 8.038040 8.234356 31 32 33 34 35 31 H 0.000000 32 H 1.780053 0.000000 33 C 2.779601 3.478529 0.000000 34 H 3.138807 3.775747 1.097453 0.000000 35 H 3.790489 4.333541 1.097672 1.771322 0.000000 36 H 2.586509 3.790804 1.099630 1.779481 1.775497 37 Br 8.810958 8.338557 6.545615 6.744528 5.675704 36 37 36 H 0.000000 37 Br 7.437926 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549023 2.331255 -0.314686 2 6 0 -0.705289 3.598227 0.534520 3 6 0 -1.606608 4.654872 -0.113607 4 1 0 -1.700321 5.547335 0.516807 5 1 0 -1.207173 4.973332 -1.084822 6 1 0 -2.615762 4.260333 -0.286324 7 1 0 -1.114021 3.326015 1.518716 8 1 0 0.286155 4.033533 0.728754 9 6 0 0.372587 1.278563 0.315557 10 1 0 1.391039 1.684815 0.425076 11 1 0 0.014761 1.061638 1.332439 12 6 0 0.426345 -0.010788 -0.506689 13 6 0 1.262205 -1.089930 -0.044044 14 1 0 1.387672 -1.901632 -0.756992 15 6 0 1.216522 -1.547653 1.392617 16 1 0 0.216596 -1.960955 1.593313 17 1 0 1.954171 -2.328642 1.588944 18 1 0 1.383841 -0.723892 2.090933 19 1 0 0.623461 0.207376 -1.564514 20 1 0 -1.526406 1.863691 -0.490460 21 1 0 -0.155740 2.608637 -1.305392 22 1 0 -0.747492 -0.447523 -0.560473 23 8 0 -2.169236 -0.577259 -0.894449 24 6 0 -2.971958 -1.414305 -0.136972 25 6 0 -2.961698 -1.032698 1.367398 26 1 0 -3.638178 -1.654403 1.971385 27 1 0 -1.950892 -1.136866 1.781739 28 1 0 -3.262693 0.015720 1.486368 29 6 0 -4.429741 -1.292158 -0.653578 30 1 0 -4.470406 -1.556031 -1.717875 31 1 0 -5.132432 -1.940906 -0.110955 32 1 0 -4.773574 -0.254657 -0.554095 33 6 0 -2.527093 -2.895725 -0.274376 34 1 0 -2.522298 -3.183970 -1.333288 35 1 0 -1.506463 -3.023412 0.108891 36 1 0 -3.180035 -3.594464 0.268408 37 35 0 3.555502 -0.478141 -0.225367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5008951 0.2635662 0.1871829 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.5720433572 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.000721 -0.000065 0.002507 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= 20877132. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1256. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1617 1265. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2630. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1284 1263. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -3080.64349864 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0068 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 -0.000002480 0.000004943 0.000010599 2 6 -0.000002663 -0.000010279 -0.000006618 3 6 0.000002043 0.000011196 -0.000002659 4 1 0.000003980 0.000014158 -0.000006490 5 1 -0.000001039 -0.000016372 0.000008349 6 1 0.000003012 -0.000018404 -0.000025255 7 1 -0.000014438 -0.000028016 0.000018778 8 1 0.000021057 -0.000028129 -0.000026863 9 6 0.000042115 -0.000022147 -0.000009076 10 1 -0.000010318 0.000002738 0.000005345 11 1 0.000004968 0.000005986 -0.000008102 12 6 -0.000108243 0.000109137 0.000055752 13 6 -0.000433527 0.000216240 0.000338795 14 1 -0.000012949 0.000047697 0.000000502 15 6 0.000512613 -0.000254270 -0.000292705 16 1 -0.000008362 0.000001175 -0.000011839 17 1 0.000004931 -0.000054164 0.000023541 18 1 -0.000071372 0.000070521 0.000030658 19 1 -0.000010564 -0.000001676 -0.000004063 20 1 0.000012750 0.000006627 -0.000034103 21 1 -0.000014147 0.000002086 -0.000024111 22 1 0.000105901 0.000056884 -0.000114383 23 8 0.000009616 -0.000069122 0.000086034 24 6 -0.000039319 -0.000004249 -0.000024107 25 6 -0.000006973 0.000005148 0.000010150 26 1 -0.000005367 -0.000003857 0.000004208 27 1 -0.000004669 -0.000002491 0.000004901 28 1 -0.000013437 0.000027004 -0.000000391 29 6 0.000012659 -0.000009247 0.000002551 30 1 -0.000008824 0.000007525 0.000004833 31 1 0.000001262 0.000002994 0.000014846 32 1 0.000008879 -0.000014569 0.000005200 33 6 0.000032476 -0.000009020 -0.000019621 34 1 -0.000012373 0.000005981 0.000013272 35 1 -0.000005358 0.000029305 0.000018035 36 1 -0.000014704 0.000004173 0.000025682 37 35 0.000022865 -0.000085506 -0.000071643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512613 RMS 0.000088927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545845 RMS 0.000048559 Search for a saddle point. Step number 97 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 57 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 85 86 88 89 90 91 93 94 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 --- -0.02723 0.00110 0.00206 0.00243 0.00330 Eigenvalues --- 0.00332 0.00374 0.00393 0.00531 0.00827 Eigenvalues --- 0.00932 0.01542 0.02161 0.02379 0.02881 Eigenvalues --- 0.03409 0.03500 0.03674 0.03878 0.03996 Eigenvalues --- 0.04029 0.04166 0.04222 0.04489 0.04589 Eigenvalues --- 0.04602 0.04617 0.04718 0.04726 0.04846 Eigenvalues --- 0.04897 0.04931 0.05002 0.05604 0.06057 Eigenvalues --- 0.06422 0.06673 0.07027 0.07148 0.07455 Eigenvalues --- 0.07618 0.07727 0.07779 0.08822 0.09886 Eigenvalues --- 0.10217 0.11421 0.11760 0.11786 0.11999 Eigenvalues --- 0.12099 0.12339 0.12495 0.12677 0.12935 Eigenvalues --- 0.13383 0.13623 0.13667 0.14352 0.14504 Eigenvalues --- 0.14601 0.14954 0.16133 0.16426 0.17384 Eigenvalues --- 0.17710 0.18187 0.18977 0.20286 0.22186 Eigenvalues --- 0.23000 0.24370 0.24666 0.25775 0.27921 Eigenvalues --- 0.28469 0.29598 0.31432 0.31951 0.32309 Eigenvalues --- 0.32420 0.32487 0.32697 0.32771 0.32907 Eigenvalues --- 0.33033 0.33068 0.33219 0.33282 0.33333 Eigenvalues --- 0.33454 0.33560 0.33612 0.33683 0.33900 Eigenvalues --- 0.33935 0.34025 0.34106 0.34302 0.34334 Eigenvalues --- 0.34483 0.38089 0.43740 0.58040 1.34467 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A71 D40 1 -0.69300 0.40075 0.39676 -0.11054 0.10925 A36 R14 D38 D53 D52 1 -0.10511 -0.10483 -0.10466 -0.10379 -0.09213 RFO step: Lambda0=1.332696381D-08 Lambda=-3.07992106D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00407373 RMS(Int)= 0.00000661 Iteration 2 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89738 0.00000 0.00000 -0.00001 -0.00001 2.89737 R2 2.89981 -0.00002 0.00000 -0.00003 -0.00003 2.89978 R3 2.07422 0.00003 0.00000 0.00004 0.00004 2.07426 R4 2.08137 -0.00000 0.00000 0.00002 0.00002 2.08139 R5 2.89624 -0.00000 0.00000 -0.00002 -0.00002 2.89622 R6 2.07853 -0.00000 0.00000 0.00001 0.00001 2.07854 R7 2.07885 -0.00000 0.00000 0.00001 0.00001 2.07886 R8 2.07241 -0.00000 0.00000 0.00000 0.00000 2.07242 R9 2.07373 0.00000 0.00000 -0.00000 -0.00000 2.07373 R10 2.07344 -0.00000 0.00000 0.00000 0.00000 2.07344 R11 2.08237 0.00000 0.00000 0.00001 0.00001 2.08238 R12 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 R13 2.89159 -0.00003 0.00000 -0.00001 -0.00001 2.89158 R14 2.72360 -0.00002 0.00000 0.00005 0.00005 2.72365 R15 2.07478 -0.00000 0.00000 -0.00000 -0.00000 2.07478 R16 2.36897 0.00003 0.00000 -0.00025 -0.00025 2.36872 R17 2.05529 -0.00000 0.00000 0.00002 0.00002 2.05531 R18 2.85066 -0.00055 0.00000 -0.00039 -0.00039 2.85028 R19 4.49833 0.00003 0.00000 0.00017 0.00017 4.49851 R20 2.07951 0.00000 0.00000 0.00006 0.00006 2.07958 R21 2.06371 -0.00000 0.00000 -0.00001 -0.00001 2.06370 R22 2.06510 -0.00000 0.00000 0.00005 0.00005 2.06515 R23 6.01804 0.00003 0.00000 0.00906 0.00906 6.02710 R24 2.77071 -0.00010 0.00000 0.00032 0.00032 2.77102 R25 2.61765 0.00001 0.00000 -0.00006 -0.00006 2.61759 R26 2.93295 0.00002 0.00000 0.00007 0.00007 2.93302 R27 2.93178 -0.00000 0.00000 -0.00001 -0.00001 2.93177 R28 2.93449 -0.00001 0.00000 -0.00001 -0.00001 2.93448 R29 2.07779 -0.00000 0.00000 -0.00000 -0.00000 2.07779 R30 2.07376 0.00001 0.00000 -0.00001 -0.00001 2.07375 R31 2.07348 -0.00002 0.00000 0.00001 0.00001 2.07349 R32 2.07355 -0.00000 0.00000 -0.00001 -0.00001 2.07354 R33 2.07792 -0.00000 0.00000 -0.00001 -0.00001 2.07790 R34 2.07399 0.00001 0.00000 0.00004 0.00004 2.07403 R35 2.07389 -0.00001 0.00000 -0.00006 -0.00006 2.07383 R36 2.07430 -0.00001 0.00000 0.00002 0.00002 2.07432 R37 2.07800 -0.00000 0.00000 0.00001 0.00001 2.07801 A1 1.98298 -0.00000 0.00000 -0.00005 -0.00005 1.98293 A2 1.92831 0.00002 0.00000 0.00024 0.00024 1.92855 A3 1.90338 0.00001 0.00000 0.00002 0.00002 1.90339 A4 1.88424 -0.00002 0.00000 -0.00012 -0.00012 1.88413 A5 1.90471 0.00000 0.00000 0.00000 0.00000 1.90471 A6 1.85583 -0.00001 0.00000 -0.00010 -0.00010 1.85573 A7 1.97733 0.00000 0.00000 0.00001 0.00001 1.97733 A8 1.90600 -0.00000 0.00000 0.00008 0.00008 1.90608 A9 1.91020 0.00000 0.00000 -0.00004 -0.00004 1.91016 A10 1.90761 -0.00000 0.00000 0.00006 0.00006 1.90767 A11 1.90908 -0.00000 0.00000 -0.00007 -0.00007 1.90901 A12 1.84923 0.00000 0.00000 -0.00003 -0.00003 1.84920 A13 1.94789 0.00000 0.00000 -0.00000 -0.00000 1.94788 A14 1.93937 0.00000 0.00000 0.00004 0.00004 1.93941 A15 1.93858 -0.00000 0.00000 -0.00006 -0.00006 1.93852 A16 1.87937 0.00000 0.00000 0.00000 0.00000 1.87937 A17 1.88023 0.00000 0.00000 0.00002 0.00002 1.88025 A18 1.87529 -0.00000 0.00000 0.00000 0.00000 1.87529 A19 1.92090 0.00003 0.00000 0.00018 0.00018 1.92108 A20 1.89621 0.00001 0.00000 -0.00016 -0.00016 1.89605 A21 1.95892 -0.00007 0.00000 -0.00003 -0.00003 1.95888 A22 1.85623 -0.00001 0.00000 0.00002 0.00002 1.85625 A23 1.90878 0.00002 0.00000 -0.00004 -0.00004 1.90874 A24 1.91998 0.00002 0.00000 0.00003 0.00003 1.92001 A25 2.07008 0.00005 0.00000 0.00030 0.00030 2.07037 A26 1.93543 -0.00001 0.00000 -0.00011 -0.00011 1.93532 A27 1.85846 -0.00007 0.00000 -0.00040 -0.00040 1.85807 A28 1.93257 -0.00004 0.00000 -0.00029 -0.00029 1.93228 A29 1.87126 0.00009 0.00000 0.00045 0.00045 1.87171 A30 1.76807 -0.00002 0.00000 0.00003 0.00003 1.76811 A31 1.99905 0.00002 0.00000 -0.00017 -0.00017 1.99888 A32 2.11220 -0.00000 0.00000 0.00035 0.00035 2.11254 A33 1.91967 -0.00006 0.00000 -0.00036 -0.00036 1.91931 A34 1.98377 -0.00004 0.00000 -0.00040 -0.00040 1.98337 A35 1.60154 -0.00002 0.00000 -0.00006 -0.00006 1.60148 A36 1.75148 0.00011 0.00000 0.00067 0.00067 1.75215 A37 1.89143 -0.00002 0.00000 -0.00024 -0.00024 1.89119 A38 1.94739 -0.00004 0.00000 -0.00001 -0.00001 1.94738 A39 1.95543 0.00009 0.00000 0.00047 0.00046 1.95589 A40 1.88850 0.00003 0.00000 -0.00028 -0.00028 1.88822 A41 1.88147 -0.00002 0.00000 -0.00002 -0.00002 1.88145 A42 1.89735 -0.00004 0.00000 0.00006 0.00006 1.89741 A43 1.26379 -0.00005 0.00000 -0.00346 -0.00346 1.26034 A44 2.08385 0.00003 0.00000 0.00052 0.00052 2.08437 A45 1.95803 0.00004 0.00000 0.00021 0.00021 1.95824 A46 1.89110 -0.00004 0.00000 -0.00018 -0.00018 1.89092 A47 1.94129 0.00001 0.00000 0.00005 0.00005 1.94133 A48 1.88558 0.00001 0.00000 -0.00010 -0.00010 1.88548 A49 1.89487 -0.00005 0.00000 -0.00028 -0.00028 1.89459 A50 1.89108 0.00003 0.00000 0.00031 0.00031 1.89139 A51 1.97072 -0.00001 0.00000 -0.00014 -0.00014 1.97058 A52 1.92700 -0.00000 0.00000 0.00014 0.00014 1.92714 A53 1.91582 0.00003 0.00000 0.00011 0.00011 1.91593 A54 1.88140 -0.00000 0.00000 -0.00012 -0.00012 1.88128 A55 1.88803 -0.00001 0.00000 -0.00010 -0.00010 1.88793 A56 1.87805 -0.00000 0.00000 0.00011 0.00011 1.87816 A57 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A58 1.97111 0.00000 0.00000 0.00011 0.00011 1.97122 A59 1.91624 -0.00001 0.00000 -0.00019 -0.00019 1.91605 A60 1.88923 0.00000 0.00000 0.00006 0.00006 1.88929 A61 1.87931 0.00000 0.00000 -0.00005 -0.00005 1.87926 A62 1.88893 0.00000 0.00000 0.00007 0.00007 1.88900 A63 1.91473 0.00001 0.00000 -0.00012 -0.00012 1.91461 A64 1.92458 -0.00001 0.00000 0.00008 0.00008 1.92466 A65 1.97405 -0.00001 0.00000 -0.00002 -0.00002 1.97403 A66 1.87789 0.00000 0.00000 0.00008 0.00008 1.87796 A67 1.88806 0.00001 0.00000 0.00006 0.00006 1.88812 A68 1.88162 -0.00001 0.00000 -0.00007 -0.00007 1.88155 A69 0.74925 -0.00009 0.00000 -0.00127 -0.00127 0.74797 A70 2.89544 -0.00018 0.00000 -0.00132 -0.00132 2.89412 A71 2.93285 0.00002 0.00000 0.00011 0.00011 2.93296 D1 3.12322 0.00002 0.00000 0.00239 0.00239 3.12561 D2 -1.02941 0.00002 0.00000 0.00253 0.00253 -1.02688 D3 0.98771 0.00002 0.00000 0.00251 0.00251 0.99022 D4 -1.03931 0.00001 0.00000 0.00238 0.00238 -1.03692 D5 1.09125 0.00001 0.00000 0.00252 0.00252 1.09377 D6 3.10837 0.00001 0.00000 0.00250 0.00250 3.11087 D7 0.99445 0.00002 0.00000 0.00241 0.00241 0.99686 D8 3.12502 0.00001 0.00000 0.00254 0.00254 3.12756 D9 -1.14105 0.00001 0.00000 0.00253 0.00253 -1.13853 D10 -1.08362 0.00000 0.00000 0.00157 0.00157 -1.08205 D11 0.94229 0.00001 0.00000 0.00161 0.00161 0.94390 D12 3.06939 0.00000 0.00000 0.00152 0.00152 3.07091 D13 3.05450 -0.00001 0.00000 0.00139 0.00139 3.05589 D14 -1.20277 0.00000 0.00000 0.00142 0.00142 -1.20135 D15 0.92433 -0.00001 0.00000 0.00133 0.00133 0.92566 D16 1.04440 0.00001 0.00000 0.00157 0.00157 1.04597 D17 3.07031 0.00002 0.00000 0.00160 0.00160 3.07191 D18 -1.08577 0.00001 0.00000 0.00151 0.00151 -1.08426 D19 3.14006 -0.00002 0.00000 -0.00407 -0.00407 3.13599 D20 -1.04512 -0.00002 0.00000 -0.00404 -0.00404 -1.04916 D21 1.04150 -0.00002 0.00000 -0.00405 -0.00405 1.03745 D22 1.01040 -0.00001 0.00000 -0.00422 -0.00422 1.00618 D23 3.10841 -0.00001 0.00000 -0.00419 -0.00419 3.10422 D24 -1.08816 -0.00001 0.00000 -0.00420 -0.00420 -1.09236 D25 -1.00699 -0.00001 0.00000 -0.00418 -0.00418 -1.01117 D26 1.09101 -0.00001 0.00000 -0.00415 -0.00415 1.08687 D27 -3.10555 -0.00001 0.00000 -0.00416 -0.00416 -3.10971 D28 3.13257 -0.00003 0.00000 0.00178 0.00178 3.13434 D29 0.86768 -0.00000 0.00000 0.00204 0.00204 0.86972 D30 -1.04123 0.00006 0.00000 0.00225 0.00225 -1.03899 D31 0.99551 -0.00003 0.00000 0.00159 0.00159 0.99711 D32 -1.26937 -0.00001 0.00000 0.00185 0.00185 -1.26751 D33 3.10490 0.00005 0.00000 0.00206 0.00206 3.10696 D34 -1.03713 -0.00004 0.00000 0.00157 0.00157 -1.03555 D35 2.98118 -0.00002 0.00000 0.00183 0.00183 2.98301 D36 1.07226 0.00004 0.00000 0.00204 0.00204 1.07430 D37 -2.96575 -0.00000 0.00000 0.00021 0.00021 -2.96554 D38 0.83694 0.00004 0.00000 0.00072 0.00072 0.83766 D39 -1.19154 -0.00005 0.00000 -0.00014 -0.00014 -1.19168 D40 -0.69957 -0.00001 0.00000 0.00004 0.00004 -0.69953 D41 3.10312 0.00003 0.00000 0.00054 0.00054 3.10366 D42 1.07464 -0.00006 0.00000 -0.00031 -0.00031 1.07433 D43 1.21459 -0.00001 0.00000 0.00017 0.00017 1.21476 D44 -1.26591 0.00003 0.00000 0.00068 0.00068 -1.26523 D45 2.98880 -0.00006 0.00000 -0.00018 -0.00018 2.98862 D46 -1.64866 -0.00006 0.00000 -0.00354 -0.00354 -1.65220 D47 0.64778 -0.00001 0.00000 -0.00335 -0.00335 0.64443 D48 2.66946 -0.00002 0.00000 -0.00325 -0.00325 2.66621 D49 1.12641 0.00001 0.00000 0.00500 0.00500 1.13141 D50 -3.07927 0.00001 0.00000 0.00449 0.00449 -3.07477 D51 -0.94724 -0.00001 0.00000 0.00490 0.00490 -0.94234 D52 -1.35937 0.00003 0.00000 0.00542 0.00542 -1.35395 D53 0.71813 0.00003 0.00000 0.00492 0.00492 0.72305 D54 2.85016 0.00001 0.00000 0.00532 0.00532 2.85548 D55 -3.04458 0.00002 0.00000 0.00527 0.00528 -3.03930 D56 -0.96707 0.00001 0.00000 0.00477 0.00477 -0.96230 D57 1.16495 -0.00001 0.00000 0.00518 0.00518 1.17013 D58 1.80104 0.00000 0.00000 -0.00028 -0.00027 1.80076 D59 -2.44089 0.00001 0.00000 -0.00057 -0.00056 -2.44145 D60 -0.44348 -0.00002 0.00000 -0.00091 -0.00091 -0.44438 D61 -0.78767 0.00000 0.00000 -0.00174 -0.00173 -0.78941 D62 -2.86721 -0.00002 0.00000 -0.00170 -0.00170 -2.86891 D63 1.37266 -0.00002 0.00000 -0.00139 -0.00139 1.37126 D64 0.65763 -0.00011 0.00000 0.00211 0.00211 0.65974 D65 1.00232 -0.00003 0.00000 0.00016 0.00016 1.00247 D66 3.08242 -0.00001 0.00000 0.00004 0.00004 3.08246 D67 -1.12395 0.00000 0.00000 0.00033 0.00033 -1.12361 D68 3.08603 -0.00000 0.00000 -0.00175 -0.00175 3.08428 D69 -1.08964 -0.00001 0.00000 -0.00190 -0.00190 -1.09154 D70 0.97797 0.00000 0.00000 -0.00161 -0.00161 0.97636 D71 1.00269 0.00002 0.00000 -0.00159 -0.00159 1.00111 D72 3.11021 0.00001 0.00000 -0.00173 -0.00173 3.10847 D73 -1.10537 0.00002 0.00000 -0.00144 -0.00144 -1.10682 D74 -1.04460 0.00001 0.00000 -0.00175 -0.00175 -1.04635 D75 1.06292 -0.00000 0.00000 -0.00190 -0.00190 1.06102 D76 3.13053 0.00001 0.00000 -0.00161 -0.00161 3.12892 D77 1.01612 -0.00000 0.00000 0.00045 0.00045 1.01658 D78 3.12647 -0.00000 0.00000 0.00060 0.00060 3.12707 D79 -1.04694 0.00000 0.00000 0.00063 0.00063 -1.04630 D80 3.14133 0.00002 0.00000 0.00054 0.00054 -3.14132 D81 -1.03151 0.00003 0.00000 0.00069 0.00069 -1.03082 D82 1.07827 0.00003 0.00000 0.00072 0.00072 1.07899 D83 -1.09213 -0.00001 0.00000 0.00032 0.00032 -1.09180 D84 1.01823 -0.00001 0.00000 0.00047 0.00047 1.01870 D85 3.12800 -0.00001 0.00000 0.00050 0.00050 3.12850 D86 -0.97351 0.00002 0.00000 0.00371 0.00371 -0.96980 D87 1.09176 0.00003 0.00000 0.00378 0.00378 1.09555 D88 -3.08308 0.00001 0.00000 0.00374 0.00374 -3.07934 D89 -3.13609 -0.00000 0.00000 0.00361 0.00361 -3.13248 D90 -1.07082 0.00001 0.00000 0.00368 0.00368 -1.06714 D91 1.03752 -0.00001 0.00000 0.00363 0.00363 1.04116 D92 1.10332 -0.00001 0.00000 0.00371 0.00371 1.10703 D93 -3.11459 0.00000 0.00000 0.00378 0.00378 -3.11081 D94 -1.00625 -0.00002 0.00000 0.00374 0.00374 -1.00251 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000049 0.000300 YES Maximum Displacement 0.014222 0.001800 NO RMS Displacement 0.004074 0.001200 NO Predicted change in Energy=-1.533183D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227195 -0.099808 -0.233854 2 6 0 0.635251 -0.147063 1.243313 3 6 0 2.152752 -0.199738 1.451469 4 1 0 2.413570 -0.227037 2.516329 5 1 0 2.585942 -1.090594 0.979300 6 1 0 2.642135 0.677453 1.009967 7 1 0 0.227831 0.734502 1.759707 8 1 0 0.170365 -1.020629 1.723884 9 6 0 -1.291506 -0.069370 -0.451342 10 1 0 -1.749575 -0.987392 -0.049218 11 1 0 -1.712620 0.765741 0.126931 12 6 0 -1.662065 0.077369 -1.928686 13 6 0 -3.056762 0.111965 -2.290562 14 1 0 -3.247783 0.044020 -3.359122 15 6 0 -4.028465 1.003051 -1.557941 16 1 0 -3.745712 2.050317 -1.743164 17 1 0 -5.051376 0.858439 -1.911977 18 1 0 -4.004314 0.836483 -0.478149 19 1 0 -1.119597 -0.653451 -2.542749 20 1 0 0.656833 0.783805 -0.723220 21 1 0 0.648512 -0.975960 -0.751529 22 1 0 -1.150425 1.153409 -2.317989 23 8 0 -0.158654 2.159312 -2.711395 24 6 0 -0.528107 3.493056 -2.769047 25 6 0 -1.081963 4.007264 -1.413392 26 1 0 -1.325159 5.079428 -1.429464 27 1 0 -1.993540 3.460766 -1.140233 28 1 0 -0.342296 3.836013 -0.621234 29 6 0 0.727311 4.332482 -3.124310 30 1 0 1.143533 3.992358 -4.080907 31 1 0 0.514962 5.408392 -3.204295 32 1 0 1.498402 4.190836 -2.356241 33 6 0 -1.602609 3.732066 -3.864350 34 1 0 -1.233425 3.366090 -4.830838 35 1 0 -2.518439 3.175610 -3.626615 36 1 0 -1.873255 4.791650 -3.979364 37 35 0 -4.050144 -2.016426 -1.903320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533220 0.000000 3 C 2.560872 1.532616 0.000000 4 H 3.515668 2.188466 1.096676 0.000000 5 H 2.831445 2.182922 1.097371 1.771412 0.000000 6 H 2.825448 2.182168 1.097217 1.771856 1.769206 7 H 2.161101 1.099915 2.161744 2.504893 3.082321 8 H 2.164226 1.100084 2.162852 2.507932 2.528697 9 C 1.534497 2.567156 3.937080 4.749686 4.257257 10 H 2.174745 2.839751 4.254482 4.948934 4.457040 11 H 2.154582 2.755362 4.198530 4.870347 4.759217 12 C 2.544239 3.922959 5.104416 6.038346 5.278833 13 C 3.880628 5.117258 6.421759 7.290106 6.631610 14 H 4.675838 6.024689 7.236503 8.163658 7.358097 15 C 4.591313 5.560579 6.979305 7.720920 7.387240 16 H 4.762883 5.739370 7.075331 7.827284 7.574099 17 H 5.621178 6.580624 8.020721 8.747203 8.395643 18 H 4.340737 5.045430 6.535032 7.161509 7.019207 19 H 2.729720 4.203593 5.183426 6.185416 5.130979 20 H 1.097652 2.175829 2.816807 3.821335 3.183301 21 H 1.101425 2.160240 2.778211 3.788827 2.600489 22 H 2.794998 4.190792 5.191416 6.162655 5.465172 23 O 3.375014 4.646436 5.313864 6.296038 5.631690 24 C 4.461655 5.541020 6.215826 7.101250 6.690086 25 C 4.469144 5.221622 6.030727 6.752093 6.720614 26 H 5.537488 6.188954 6.947318 7.596443 7.692076 27 H 4.293120 5.060461 6.108023 6.811237 6.795510 28 H 3.995632 4.505223 5.177707 5.826446 5.950441 29 C 5.315078 6.257070 6.596260 7.446441 7.050098 30 H 5.690810 6.763171 7.014227 7.933462 7.315917 31 H 6.264711 7.117498 7.470584 8.251564 8.001766 32 H 4.952790 5.702560 5.848416 6.640563 6.340512 33 C 5.586766 6.792929 7.603930 8.515707 8.016418 34 H 5.939540 7.261509 7.978014 8.954999 8.258771 35 H 5.456895 6.685964 7.681142 8.581287 8.091332 36 H 6.509002 7.613137 8.403371 9.260568 8.892333 37 Br 4.975557 5.945481 7.282231 8.032111 7.294128 6 7 8 9 10 6 H 0.000000 7 H 2.528682 0.000000 8 H 3.082662 1.756437 0.000000 9 C 4.262241 2.800595 2.788112 0.000000 10 H 4.814634 3.185477 2.613650 1.101950 0.000000 11 H 4.444259 2.536195 3.047459 1.099612 1.762347 12 C 5.246133 4.196162 4.231390 1.530161 2.161891 13 C 6.609893 5.251741 5.273793 2.555727 2.817968 14 H 7.360795 6.225678 6.217247 3.506431 3.776758 15 C 7.155213 5.403236 5.700511 3.140954 3.381042 16 H 7.090069 5.458069 6.065212 3.490702 4.010198 17 H 8.231683 6.431690 6.634527 4.138949 4.216497 18 H 6.812860 4.788471 5.072057 2.860178 2.931612 19 H 5.342633 4.717320 4.472469 2.178231 2.593470 20 H 2.637550 2.520198 3.079115 2.144260 3.063040 21 H 3.132279 3.067403 2.521564 2.162334 2.498839 22 H 5.068070 4.324659 4.775737 2.235948 3.176371 23 O 4.887623 4.708525 5.467355 3.370195 4.418140 24 C 5.679700 5.356368 6.406843 4.318034 5.381809 25 C 5.552405 4.742898 6.057271 4.193851 5.220465 26 H 6.408402 5.609008 7.027865 5.240990 6.236306 27 H 5.818906 4.558142 5.741825 3.664598 4.586495 28 H 4.641567 3.951366 5.417506 4.022671 5.056962 29 C 5.841064 6.086753 7.243685 5.531426 6.625119 30 H 6.257108 6.750178 7.731280 5.966640 7.030114 31 H 6.683311 6.824149 8.107898 6.391241 7.482559 32 H 4.998334 5.522828 6.750590 5.437057 6.533434 33 C 7.148949 6.630680 7.547179 5.118235 6.070430 34 H 7.507578 7.245399 8.011137 5.566484 6.487149 35 H 7.373615 6.520235 7.312040 4.702937 5.542518 36 H 7.887255 7.335663 8.395595 6.034475 6.989898 37 Br 7.780155 6.267889 5.653398 3.675507 3.128773 11 12 13 14 15 11 H 0.000000 12 C 2.168404 0.000000 13 C 2.842255 1.441295 0.000000 14 H 3.876877 2.135828 1.087624 0.000000 15 C 2.873717 2.567916 1.508302 2.184825 0.000000 16 H 3.046449 2.875505 2.128733 2.623830 1.100465 17 H 3.913186 3.478186 2.163107 2.451623 1.092062 18 H 2.371284 2.857700 2.169706 3.082263 1.092831 19 H 3.081067 1.097926 2.098111 2.383717 3.489321 20 H 2.517418 2.707303 4.086406 4.768783 4.764121 21 H 3.062705 2.798922 4.157074 4.798022 5.142072 22 H 2.538501 1.253473 2.172436 2.591064 2.980503 23 O 3.523201 2.684653 3.573199 3.799569 4.200337 24 C 4.150664 3.695807 4.249096 4.431780 4.463117 25 C 3.643871 4.005761 4.454504 4.917717 4.210471 26 H 4.602216 5.038187 5.330631 5.724981 4.892977 27 H 2.991284 3.489830 3.697048 4.262716 3.218037 28 H 3.444432 4.192687 4.901378 5.506096 4.742461 29 C 5.407908 5.024402 5.729494 5.852129 6.012988 30 H 6.022837 5.275469 5.992100 5.949286 6.484665 31 H 6.132977 5.898003 6.453236 6.554290 6.539132 32 H 5.311128 5.204994 6.114819 6.381859 6.430048 33 C 4.974085 4.136078 4.206721 4.069833 4.318776 34 H 5.618801 4.407029 4.512969 4.154484 4.909996 35 H 4.532761 3.635305 3.385373 3.226508 3.358512 36 H 5.752861 5.145321 5.113921 4.981367 4.986151 37 Br 4.162498 3.176089 2.380507 2.647373 3.039243 16 17 18 19 20 16 H 0.000000 17 H 1.775902 0.000000 18 H 1.772154 1.775579 0.000000 19 H 3.853074 4.259409 3.847606 0.000000 20 H 4.693266 5.831154 4.667883 2.920975 0.000000 21 H 5.426868 6.099212 5.000848 2.537458 1.760012 22 H 2.805421 3.933099 3.410299 1.821046 2.438458 23 O 3.717033 5.125433 4.639651 2.977161 2.551447 24 C 3.672454 5.304313 4.938584 4.194591 3.595766 25 C 3.321739 5.091161 4.412331 4.795740 3.726987 26 H 3.890116 5.651041 5.107392 5.843592 4.783247 27 H 2.328733 4.088771 3.371710 4.433690 3.790053 28 H 4.003833 5.719038 4.735824 4.944866 3.213197 29 C 5.208049 6.850689 6.450771 5.348720 4.285243 30 H 5.756847 7.273417 7.031340 5.391774 4.669663 31 H 5.618267 7.304538 6.982699 6.313111 5.250016 32 H 5.697229 7.362189 6.712585 5.509612 3.870770 33 C 3.452623 4.895252 5.061517 4.605724 4.864568 34 H 4.192443 5.420776 5.746533 4.626556 5.207092 35 H 2.513935 3.837321 4.194303 4.218203 4.922681 36 H 4.002699 5.463029 5.695899 5.681636 5.750361 37 Br 4.081265 3.044238 3.189405 3.294644 5.602639 21 22 23 24 25 21 H 0.000000 22 H 3.197528 0.000000 23 O 3.784511 1.466362 0.000000 24 C 5.042510 2.462658 1.385169 0.000000 25 C 5.316495 2.994574 2.439721 1.552085 0.000000 26 H 6.404896 4.029099 3.395756 2.224039 1.099518 27 H 5.178423 2.724307 2.743928 2.191249 1.097383 28 H 4.914647 3.275426 2.685856 2.182944 1.097245 29 C 5.815139 3.779226 2.382877 1.551425 2.511271 30 H 6.001165 4.053363 2.632739 2.182810 3.474002 31 H 6.840603 4.654454 3.354584 2.223949 2.778609 32 H 5.476604 4.030349 2.645574 2.182669 2.753352 33 C 6.076406 3.040588 2.426493 1.552858 2.520715 34 H 6.247868 3.349218 2.665236 2.182791 3.480372 35 H 5.960808 2.770066 2.727467 2.190346 2.766490 36 H 7.074147 4.064413 3.387744 2.227249 2.797431 37 Br 4.948390 4.316037 5.764847 6.596107 6.733124 26 27 28 29 30 26 H 0.000000 27 H 1.774953 0.000000 28 H 1.779139 1.771095 0.000000 29 C 2.764609 3.478431 2.766935 0.000000 30 H 3.782368 4.332595 3.768483 1.097270 0.000000 31 H 2.577651 3.787636 3.143163 1.099579 1.780085 32 H 3.101774 3.768997 2.554274 1.097531 1.771947 33 C 2.796611 2.765366 3.480947 2.517277 2.766937 34 H 3.809631 3.769258 4.328476 2.773200 2.569929 35 H 3.142597 2.557133 3.768825 3.482177 3.779352 36 H 2.623970 3.137896 3.812364 2.775769 3.122529 37 Br 7.615854 5.900131 7.045773 8.038876 8.235390 31 32 33 34 35 31 H 0.000000 32 H 1.780110 0.000000 33 C 2.780261 3.478667 0.000000 34 H 3.142213 3.777131 1.097422 0.000000 35 H 3.790145 4.333537 1.097683 1.771355 0.000000 36 H 2.585476 3.789931 1.099634 1.779498 1.775466 37 Br 8.812529 8.337962 6.548377 6.743571 5.680942 36 37 36 H 0.000000 37 Br 7.443031 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552061 2.329268 -0.314130 2 6 0 -0.707555 3.597511 0.533305 3 6 0 -1.614628 4.650563 -0.112614 4 1 0 -1.710934 5.542347 0.518372 5 1 0 -1.218485 4.971148 -1.084477 6 1 0 -2.622407 4.251738 -0.283512 7 1 0 -1.110799 3.326270 1.520034 8 1 0 0.283690 4.035764 0.721855 9 6 0 0.372585 1.278865 0.315444 10 1 0 1.390509 1.686974 0.423023 11 1 0 0.016703 1.062188 1.333062 12 6 0 0.427344 -0.011068 -0.505816 13 6 0 1.264182 -1.089348 -0.042839 14 1 0 1.390097 -1.901169 -0.755593 15 6 0 1.219004 -1.547229 1.393573 16 1 0 0.221098 -1.966302 1.592530 17 1 0 1.960550 -2.324256 1.590901 18 1 0 1.380524 -0.722808 2.092515 19 1 0 0.624306 0.206556 -1.563779 20 1 0 -1.529249 1.859991 -0.486536 21 1 0 -0.161834 2.605397 -1.306406 22 1 0 -0.746228 -0.448185 -0.559210 23 8 0 -2.168457 -0.576517 -0.892396 24 6 0 -2.971341 -1.415343 -0.137121 25 6 0 -2.960536 -1.038428 1.368464 26 1 0 -3.638548 -1.660589 1.970257 27 1 0 -1.950130 -1.146214 1.782846 28 1 0 -3.259366 0.010233 1.490767 29 6 0 -4.429184 -1.290565 -0.652917 30 1 0 -4.470432 -1.551603 -1.717886 31 1 0 -5.132377 -1.939966 -0.111740 32 1 0 -4.771835 -0.252918 -0.550680 33 6 0 -2.527222 -2.896576 -0.278815 34 1 0 -2.519210 -3.180584 -1.338819 35 1 0 -1.507983 -3.026688 0.107361 36 1 0 -3.182544 -3.596868 0.259088 37 35 0 3.556829 -0.475263 -0.225829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5012907 0.2634107 0.1871630 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.5380386313 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000177 -0.000042 -0.000397 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= 20845488. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1242. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1962 1242. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2630. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2636 2635. Error on total polarization charges = 0.01007 SCF Done: E(RB3LYP) = -3080.64349961 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0068 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 0.000014043 -0.000016398 0.000009553 2 6 -0.000009995 -0.000018382 -0.000006432 3 6 0.000005044 0.000002720 -0.000003161 4 1 0.000005284 -0.000002828 -0.000007524 5 1 0.000002378 -0.000007016 -0.000005370 6 1 0.000003344 -0.000009264 -0.000010879 7 1 -0.000003029 -0.000012015 0.000002163 8 1 0.000011972 -0.000012700 -0.000008775 9 6 0.000024162 -0.000023924 -0.000012762 10 1 -0.000007413 0.000008940 0.000009255 11 1 -0.000000120 0.000000501 -0.000004649 12 6 -0.000081885 0.000118475 0.000033817 13 6 -0.000374402 0.000169434 0.000282060 14 1 -0.000016814 0.000028683 0.000005472 15 6 0.000443088 -0.000197132 -0.000246510 16 1 0.000006004 0.000002625 0.000006938 17 1 0.000008460 -0.000045599 0.000016077 18 1 -0.000072033 0.000045997 0.000009881 19 1 0.000004269 0.000002974 -0.000000862 20 1 0.000008341 -0.000019778 -0.000005072 21 1 -0.000009765 -0.000000353 -0.000017768 22 1 0.000088482 0.000050614 -0.000100958 23 8 -0.000036235 -0.000065443 0.000081042 24 6 -0.000043093 0.000020525 -0.000005578 25 6 0.000007018 0.000009192 0.000010145 26 1 -0.000015851 -0.000004586 0.000001261 27 1 -0.000001890 -0.000019047 0.000010458 28 1 -0.000000245 0.000036504 -0.000003609 29 6 0.000019561 -0.000022080 -0.000008854 30 1 -0.000007665 0.000009145 -0.000000974 31 1 0.000000311 0.000003358 0.000012821 32 1 -0.000001518 -0.000004567 -0.000007893 33 6 0.000047314 0.000003395 -0.000030536 34 1 0.000000772 0.000016517 0.000000382 35 1 -0.000001301 0.000013221 0.000009246 36 1 -0.000028371 0.000000599 0.000037887 37 35 0.000011776 -0.000062308 -0.000050294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443088 RMS 0.000075520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464141 RMS 0.000038692 Search for a saddle point. Step number 98 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 57 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 85 86 88 89 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 --- -0.02723 0.00152 0.00190 0.00236 0.00276 Eigenvalues --- 0.00326 0.00374 0.00397 0.00567 0.00796 Eigenvalues --- 0.00910 0.01498 0.02110 0.02368 0.02883 Eigenvalues --- 0.03408 0.03469 0.03671 0.03875 0.03992 Eigenvalues --- 0.04029 0.04165 0.04217 0.04493 0.04591 Eigenvalues --- 0.04599 0.04617 0.04718 0.04725 0.04842 Eigenvalues --- 0.04899 0.04933 0.05003 0.05614 0.06063 Eigenvalues --- 0.06427 0.06666 0.07036 0.07148 0.07466 Eigenvalues --- 0.07618 0.07732 0.07784 0.08822 0.09888 Eigenvalues --- 0.10218 0.11433 0.11771 0.11785 0.12000 Eigenvalues --- 0.12125 0.12341 0.12495 0.12688 0.12938 Eigenvalues --- 0.13386 0.13624 0.13671 0.14355 0.14508 Eigenvalues --- 0.14601 0.14939 0.16134 0.16433 0.17376 Eigenvalues --- 0.17717 0.18170 0.18974 0.20287 0.22219 Eigenvalues --- 0.23026 0.24373 0.24671 0.25778 0.27922 Eigenvalues --- 0.28470 0.29602 0.31438 0.31951 0.32309 Eigenvalues --- 0.32411 0.32487 0.32697 0.32772 0.32906 Eigenvalues --- 0.33031 0.33066 0.33217 0.33281 0.33333 Eigenvalues --- 0.33454 0.33560 0.33614 0.33685 0.33898 Eigenvalues --- 0.33942 0.34029 0.34109 0.34304 0.34334 Eigenvalues --- 0.34483 0.38058 0.43701 0.57790 1.33251 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A71 D40 1 -0.69394 0.39949 0.39727 -0.11092 0.10833 D38 R14 A36 D53 R23 1 -0.10576 -0.10485 -0.10354 -0.10075 0.09447 RFO step: Lambda0=1.933510725D-08 Lambda=-1.40481272D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00281821 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89737 0.00000 0.00000 -0.00002 -0.00002 2.89735 R2 2.89978 0.00001 0.00000 0.00001 0.00001 2.89979 R3 2.07426 -0.00001 0.00000 0.00004 0.00004 2.07430 R4 2.08139 0.00000 0.00000 0.00000 0.00000 2.08139 R5 2.89622 0.00001 0.00000 0.00002 0.00002 2.89624 R6 2.07854 -0.00000 0.00000 0.00000 0.00000 2.07854 R7 2.07886 -0.00000 0.00000 -0.00001 -0.00001 2.07885 R8 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 R9 2.07373 -0.00000 0.00000 0.00000 0.00000 2.07373 R10 2.07344 -0.00000 0.00000 -0.00001 -0.00001 2.07343 R11 2.08238 -0.00000 0.00000 0.00000 0.00000 2.08239 R12 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 R13 2.89158 0.00001 0.00000 0.00005 0.00005 2.89163 R14 2.72365 -0.00002 0.00000 0.00007 0.00007 2.72372 R15 2.07478 0.00000 0.00000 -0.00000 -0.00000 2.07478 R16 2.36872 0.00004 0.00000 -0.00043 -0.00043 2.36829 R17 2.05531 -0.00000 0.00000 -0.00001 -0.00001 2.05531 R18 2.85028 -0.00046 0.00000 -0.00027 -0.00027 2.85000 R19 4.49851 0.00003 0.00000 0.00017 0.00017 4.49867 R20 2.07958 0.00000 0.00000 0.00001 0.00001 2.07959 R21 2.06370 -0.00001 0.00000 -0.00001 -0.00001 2.06369 R22 2.06515 -0.00002 0.00000 -0.00001 -0.00001 2.06514 R23 6.02710 0.00001 0.00000 0.00431 0.00431 6.03141 R24 2.77102 -0.00008 0.00000 0.00067 0.00067 2.77170 R25 2.61759 0.00003 0.00000 0.00002 0.00002 2.61761 R26 2.93302 0.00001 0.00000 0.00000 0.00000 2.93302 R27 2.93177 0.00000 0.00000 -0.00001 -0.00001 2.93176 R28 2.93448 -0.00001 0.00000 -0.00002 -0.00002 2.93446 R29 2.07779 -0.00000 0.00000 0.00001 0.00001 2.07780 R30 2.07375 0.00001 0.00000 0.00001 0.00001 2.07376 R31 2.07349 -0.00001 0.00000 -0.00002 -0.00002 2.07347 R32 2.07354 -0.00000 0.00000 0.00000 0.00000 2.07355 R33 2.07790 -0.00000 0.00000 0.00001 0.00001 2.07791 R34 2.07403 -0.00001 0.00000 -0.00000 -0.00000 2.07403 R35 2.07383 0.00000 0.00000 -0.00000 -0.00000 2.07383 R36 2.07432 -0.00000 0.00000 0.00001 0.00001 2.07433 R37 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07800 A1 1.98293 0.00000 0.00000 0.00004 0.00004 1.98297 A2 1.92855 0.00000 0.00000 0.00010 0.00010 1.92865 A3 1.90339 0.00000 0.00000 -0.00002 -0.00002 1.90337 A4 1.88413 0.00000 0.00000 -0.00001 -0.00001 1.88412 A5 1.90471 -0.00001 0.00000 -0.00007 -0.00007 1.90464 A6 1.85573 -0.00000 0.00000 -0.00004 -0.00004 1.85568 A7 1.97733 -0.00000 0.00000 -0.00004 -0.00004 1.97729 A8 1.90608 0.00000 0.00000 0.00008 0.00008 1.90616 A9 1.91016 0.00000 0.00000 -0.00004 -0.00004 1.91011 A10 1.90767 -0.00000 0.00000 0.00004 0.00004 1.90771 A11 1.90901 0.00000 0.00000 -0.00004 -0.00004 1.90897 A12 1.84920 -0.00000 0.00000 0.00001 0.00001 1.84921 A13 1.94788 0.00000 0.00000 0.00000 0.00000 1.94788 A14 1.93941 0.00000 0.00000 0.00002 0.00002 1.93943 A15 1.93852 -0.00000 0.00000 -0.00002 -0.00002 1.93850 A16 1.87937 -0.00000 0.00000 -0.00002 -0.00002 1.87935 A17 1.88025 -0.00000 0.00000 0.00002 0.00002 1.88027 A18 1.87529 -0.00000 0.00000 -0.00001 -0.00001 1.87529 A19 1.92108 -0.00001 0.00000 0.00002 0.00002 1.92110 A20 1.89605 0.00002 0.00000 -0.00002 -0.00002 1.89603 A21 1.95888 -0.00000 0.00000 -0.00004 -0.00004 1.95885 A22 1.85625 -0.00000 0.00000 0.00000 0.00000 1.85625 A23 1.90874 0.00000 0.00000 -0.00001 -0.00001 1.90873 A24 1.92001 -0.00000 0.00000 0.00005 0.00005 1.92006 A25 2.07037 0.00002 0.00000 0.00012 0.00012 2.07049 A26 1.93532 -0.00003 0.00000 -0.00010 -0.00010 1.93522 A27 1.85807 0.00003 0.00000 -0.00012 -0.00012 1.85795 A28 1.93228 -0.00001 0.00000 0.00008 0.00008 1.93236 A29 1.87171 -0.00001 0.00000 -0.00008 -0.00008 1.87163 A30 1.76811 -0.00001 0.00000 0.00008 0.00008 1.76819 A31 1.99888 0.00002 0.00000 -0.00003 -0.00003 1.99885 A32 2.11254 -0.00002 0.00000 0.00001 0.00001 2.11256 A33 1.91931 -0.00003 0.00000 0.00004 0.00004 1.91935 A34 1.98337 -0.00002 0.00000 -0.00012 -0.00012 1.98325 A35 1.60148 -0.00002 0.00000 -0.00023 -0.00023 1.60125 A36 1.75215 0.00009 0.00000 0.00037 0.00037 1.75252 A37 1.89119 -0.00001 0.00000 -0.00015 -0.00015 1.89104 A38 1.94738 -0.00004 0.00000 -0.00003 -0.00003 1.94735 A39 1.95589 0.00008 0.00000 0.00037 0.00037 1.95626 A40 1.88822 0.00003 0.00000 -0.00009 -0.00009 1.88814 A41 1.88145 -0.00002 0.00000 -0.00008 -0.00008 1.88137 A42 1.89741 -0.00003 0.00000 -0.00005 -0.00005 1.89736 A43 1.26034 -0.00004 0.00000 -0.00158 -0.00158 1.25876 A44 2.08437 -0.00002 0.00000 0.00016 0.00016 2.08453 A45 1.95824 0.00001 0.00000 -0.00010 -0.00010 1.95815 A46 1.89092 -0.00001 0.00000 -0.00008 -0.00008 1.89084 A47 1.94133 0.00001 0.00000 0.00014 0.00014 1.94148 A48 1.88548 0.00002 0.00000 0.00008 0.00008 1.88556 A49 1.89459 -0.00002 0.00000 -0.00008 -0.00008 1.89451 A50 1.89139 -0.00001 0.00000 0.00004 0.00004 1.89143 A51 1.97058 -0.00001 0.00000 0.00004 0.00004 1.97062 A52 1.92714 -0.00001 0.00000 -0.00016 -0.00016 1.92699 A53 1.91593 0.00002 0.00000 0.00014 0.00014 1.91607 A54 1.88128 0.00000 0.00000 0.00002 0.00002 1.88129 A55 1.88793 -0.00001 0.00000 -0.00006 -0.00006 1.88787 A56 1.87816 0.00000 0.00000 0.00001 0.00001 1.87817 A57 1.91651 -0.00000 0.00000 0.00004 0.00004 1.91655 A58 1.97122 -0.00000 0.00000 0.00004 0.00004 1.97126 A59 1.91605 0.00000 0.00000 -0.00011 -0.00011 1.91594 A60 1.88929 0.00000 0.00000 0.00000 0.00000 1.88930 A61 1.87926 -0.00000 0.00000 -0.00000 -0.00000 1.87925 A62 1.88900 0.00000 0.00000 0.00003 0.00003 1.88903 A63 1.91461 0.00001 0.00000 0.00001 0.00001 1.91462 A64 1.92466 -0.00001 0.00000 0.00004 0.00004 1.92470 A65 1.97403 -0.00001 0.00000 -0.00004 -0.00004 1.97398 A66 1.87796 0.00001 0.00000 -0.00001 -0.00001 1.87795 A67 1.88812 0.00001 0.00000 0.00009 0.00009 1.88821 A68 1.88155 -0.00001 0.00000 -0.00009 -0.00009 1.88146 A69 0.74797 -0.00007 0.00000 -0.00058 -0.00058 0.74739 A70 2.89412 0.00002 0.00000 -0.00090 -0.00090 2.89322 A71 2.93296 0.00006 0.00000 0.00063 0.00063 2.93359 D1 3.12561 0.00001 0.00000 0.00341 0.00341 3.12902 D2 -1.02688 0.00000 0.00000 0.00349 0.00349 -1.02339 D3 0.99022 0.00000 0.00000 0.00352 0.00352 0.99374 D4 -1.03692 0.00001 0.00000 0.00350 0.00350 -1.03342 D5 1.09377 0.00001 0.00000 0.00358 0.00358 1.09735 D6 3.11087 0.00001 0.00000 0.00361 0.00361 3.11448 D7 0.99686 0.00001 0.00000 0.00349 0.00349 1.00035 D8 3.12756 0.00000 0.00000 0.00357 0.00357 3.13113 D9 -1.13853 0.00001 0.00000 0.00360 0.00360 -1.13493 D10 -1.08205 0.00000 0.00000 0.00238 0.00238 -1.07966 D11 0.94390 0.00000 0.00000 0.00239 0.00239 0.94628 D12 3.07091 0.00001 0.00000 0.00241 0.00241 3.07332 D13 3.05589 -0.00000 0.00000 0.00223 0.00223 3.05812 D14 -1.20135 -0.00000 0.00000 0.00224 0.00224 -1.19911 D15 0.92566 0.00000 0.00000 0.00226 0.00226 0.92792 D16 1.04597 0.00001 0.00000 0.00233 0.00233 1.04830 D17 3.07191 0.00000 0.00000 0.00233 0.00233 3.07424 D18 -1.08426 0.00001 0.00000 0.00236 0.00236 -1.08191 D19 3.13599 -0.00001 0.00000 -0.00075 -0.00075 3.13524 D20 -1.04916 -0.00000 0.00000 -0.00076 -0.00076 -1.04991 D21 1.03745 -0.00001 0.00000 -0.00076 -0.00076 1.03669 D22 1.00618 -0.00000 0.00000 -0.00085 -0.00085 1.00533 D23 3.10422 -0.00000 0.00000 -0.00086 -0.00086 3.10336 D24 -1.09236 -0.00000 0.00000 -0.00086 -0.00086 -1.09322 D25 -1.01117 -0.00000 0.00000 -0.00086 -0.00086 -1.01203 D26 1.08687 -0.00000 0.00000 -0.00087 -0.00087 1.08600 D27 -3.10971 -0.00000 0.00000 -0.00087 -0.00087 -3.11058 D28 3.13434 -0.00004 0.00000 -0.00039 -0.00039 3.13395 D29 0.86972 -0.00002 0.00000 -0.00053 -0.00053 0.86919 D30 -1.03899 -0.00002 0.00000 -0.00052 -0.00052 -1.03951 D31 0.99711 -0.00003 0.00000 -0.00039 -0.00039 0.99672 D32 -1.26751 -0.00001 0.00000 -0.00052 -0.00052 -1.26804 D33 3.10696 -0.00000 0.00000 -0.00051 -0.00051 3.10645 D34 -1.03555 -0.00002 0.00000 -0.00041 -0.00041 -1.03596 D35 2.98301 -0.00000 0.00000 -0.00054 -0.00054 2.98247 D36 1.07430 0.00000 0.00000 -0.00053 -0.00053 1.07377 D37 -2.96554 0.00002 0.00000 0.00025 0.00025 -2.96529 D38 0.83766 0.00006 0.00000 0.00052 0.00052 0.83818 D39 -1.19168 -0.00002 0.00000 -0.00002 -0.00002 -1.19170 D40 -0.69953 -0.00001 0.00000 0.00030 0.00030 -0.69923 D41 3.10366 0.00003 0.00000 0.00058 0.00058 3.10424 D42 1.07433 -0.00005 0.00000 0.00003 0.00003 1.07436 D43 1.21476 -0.00003 0.00000 0.00039 0.00039 1.21515 D44 -1.26523 0.00001 0.00000 0.00066 0.00066 -1.26457 D45 2.98862 -0.00006 0.00000 0.00012 0.00012 2.98874 D46 -1.65220 -0.00005 0.00000 -0.00362 -0.00362 -1.65582 D47 0.64443 -0.00003 0.00000 -0.00387 -0.00387 0.64056 D48 2.66621 -0.00003 0.00000 -0.00348 -0.00348 2.66273 D49 1.13141 -0.00001 0.00000 0.00188 0.00188 1.13329 D50 -3.07477 -0.00001 0.00000 0.00166 0.00166 -3.07311 D51 -0.94234 -0.00002 0.00000 0.00185 0.00185 -0.94049 D52 -1.35395 0.00002 0.00000 0.00212 0.00212 -1.35183 D53 0.72305 0.00002 0.00000 0.00190 0.00190 0.72496 D54 2.85548 0.00000 0.00000 0.00209 0.00209 2.85757 D55 -3.03930 0.00001 0.00000 0.00224 0.00224 -3.03706 D56 -0.96230 0.00001 0.00000 0.00202 0.00202 -0.96028 D57 1.17013 -0.00001 0.00000 0.00221 0.00221 1.17234 D58 1.80076 -0.00001 0.00000 -0.00007 -0.00007 1.80070 D59 -2.44145 0.00000 0.00000 -0.00020 -0.00020 -2.44165 D60 -0.44438 -0.00002 0.00000 -0.00033 -0.00033 -0.44471 D61 -0.78941 0.00000 0.00000 -0.00070 -0.00070 -0.79011 D62 -2.86891 -0.00002 0.00000 -0.00069 -0.00069 -2.86959 D63 1.37126 -0.00002 0.00000 -0.00052 -0.00052 1.37075 D64 0.65974 -0.00010 0.00000 0.00081 0.00081 0.66055 D65 1.00247 -0.00001 0.00000 0.00188 0.00188 1.00435 D66 3.08246 0.00001 0.00000 0.00187 0.00187 3.08433 D67 -1.12361 0.00000 0.00000 0.00195 0.00195 -1.12166 D68 3.08428 0.00002 0.00000 0.00243 0.00243 3.08671 D69 -1.09154 0.00001 0.00000 0.00237 0.00237 -1.08917 D70 0.97636 0.00002 0.00000 0.00238 0.00238 0.97874 D71 1.00111 0.00001 0.00000 0.00254 0.00254 1.00364 D72 3.10847 0.00001 0.00000 0.00248 0.00248 3.11095 D73 -1.10682 0.00002 0.00000 0.00248 0.00248 -1.10434 D74 -1.04635 0.00002 0.00000 0.00249 0.00249 -1.04386 D75 1.06102 0.00001 0.00000 0.00243 0.00243 1.06345 D76 3.12892 0.00002 0.00000 0.00243 0.00243 3.13135 D77 1.01658 -0.00000 0.00000 0.00119 0.00119 1.01777 D78 3.12707 -0.00000 0.00000 0.00125 0.00125 3.12833 D79 -1.04630 -0.00000 0.00000 0.00124 0.00124 -1.04507 D80 -3.14132 0.00002 0.00000 0.00108 0.00108 -3.14024 D81 -1.03082 0.00002 0.00000 0.00114 0.00114 -1.02968 D82 1.07899 0.00002 0.00000 0.00112 0.00112 1.08011 D83 -1.09180 0.00000 0.00000 0.00105 0.00105 -1.09076 D84 1.01870 0.00000 0.00000 0.00111 0.00111 1.01980 D85 3.12850 0.00000 0.00000 0.00109 0.00109 3.12959 D86 -0.96980 0.00000 0.00000 0.00108 0.00108 -0.96872 D87 1.09555 0.00001 0.00000 0.00110 0.00110 1.09664 D88 -3.07934 -0.00001 0.00000 0.00098 0.00098 -3.07836 D89 -3.13248 -0.00001 0.00000 0.00116 0.00116 -3.13132 D90 -1.06714 0.00000 0.00000 0.00118 0.00118 -1.06596 D91 1.04116 -0.00002 0.00000 0.00107 0.00107 1.04223 D92 1.10703 -0.00002 0.00000 0.00109 0.00109 1.10812 D93 -3.11081 -0.00001 0.00000 0.00111 0.00111 -3.10970 D94 -1.00251 -0.00003 0.00000 0.00100 0.00100 -1.00152 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000039 0.000300 YES Maximum Displacement 0.014556 0.001800 NO RMS Displacement 0.002817 0.001200 NO Predicted change in Energy=-6.927293D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227344 -0.100529 -0.233419 2 6 0 0.635709 -0.151613 1.243523 3 6 0 2.153407 -0.200316 1.451281 4 1 0 2.414495 -0.229716 2.516018 5 1 0 2.589195 -1.088591 0.976642 6 1 0 2.640069 0.679524 1.012055 7 1 0 0.225592 0.726837 1.763087 8 1 0 0.173648 -1.028332 1.721058 9 6 0 -1.291395 -0.069241 -0.450557 10 1 0 -1.749885 -0.987083 -0.048498 11 1 0 -1.711912 0.765998 0.127967 12 6 0 -1.662165 0.077925 -1.927832 13 6 0 -3.056904 0.112855 -2.289658 14 1 0 -3.247949 0.044959 -3.358215 15 6 0 -4.028219 1.004335 -1.557300 16 1 0 -3.746196 2.051454 -1.744487 17 1 0 -5.051404 0.858712 -1.910112 18 1 0 -4.003031 0.839638 -0.477252 19 1 0 -1.119760 -0.652776 -2.542089 20 1 0 0.657084 0.784176 -0.720763 21 1 0 0.648315 -0.975499 -0.753371 22 1 0 -1.150573 1.153878 -2.316704 23 8 0 -0.158130 2.160306 -2.708398 24 6 0 -0.528233 3.493752 -2.768944 25 6 0 -1.084127 4.009967 -1.414885 26 1 0 -1.330216 5.081430 -1.433800 27 1 0 -1.994385 3.461671 -1.140922 28 1 0 -0.344512 3.842771 -0.621827 29 6 0 0.727261 4.333114 -3.124062 30 1 0 1.144236 3.992283 -4.080082 31 1 0 0.514816 5.408935 -3.205060 32 1 0 1.497794 4.192162 -2.355307 33 6 0 -1.601496 3.730396 -3.865959 34 1 0 -1.231418 3.361924 -4.831155 35 1 0 -2.517785 3.174843 -3.627847 36 1 0 -1.871721 4.789777 -3.983771 37 35 0 -4.050748 -2.015519 -1.902963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533209 0.000000 3 C 2.560838 1.532626 0.000000 4 H 3.515640 2.188475 1.096675 0.000000 5 H 2.831758 2.182947 1.097372 1.771402 0.000000 6 H 2.825054 2.182161 1.097214 1.771865 1.769201 7 H 2.161151 1.099917 2.161783 2.504635 3.082351 8 H 2.164182 1.100080 2.162830 2.508215 2.528369 9 C 1.534502 2.567182 3.937110 4.749731 4.258515 10 H 2.174766 2.838729 4.254883 4.948980 4.459689 11 H 2.154572 2.756410 4.198287 4.870469 4.760175 12 C 2.544233 3.923061 5.104353 6.038345 5.279279 13 C 3.880714 5.117490 6.421842 7.290274 6.632543 14 H 4.675807 6.024735 7.236439 8.163659 7.358543 15 C 4.591644 5.561748 6.979630 7.721616 7.388596 16 H 4.764806 5.743065 7.077338 7.830055 7.576384 17 H 5.621087 6.580990 8.020587 8.747283 8.396671 18 H 4.340442 5.045944 6.534713 7.161552 7.020634 19 H 2.729399 4.202819 5.183179 6.185012 5.131057 20 H 1.097672 2.175909 2.815313 3.820108 3.181429 21 H 1.101426 2.160216 2.779695 3.790052 2.602451 22 H 2.795043 4.191697 5.191131 6.162730 5.464490 23 O 3.374239 4.646809 5.312125 6.294850 5.628734 24 C 4.463030 5.544668 6.216722 7.103146 6.689218 25 C 4.473477 5.229122 6.035148 6.757756 6.723688 26 H 5.542527 6.198198 6.953859 7.604748 7.696828 27 H 4.295219 5.065451 6.110143 6.814527 6.796923 28 H 4.003436 4.516135 5.184972 5.834667 5.956514 29 C 5.316288 6.260747 6.596942 7.448267 7.048223 30 H 5.691100 6.765445 7.013721 7.933938 7.312567 31 H 6.266378 7.122093 7.471961 8.254327 8.000470 32 H 4.954155 5.706414 5.849257 6.642527 6.338722 33 C 5.587127 6.795726 7.604133 8.517060 8.014693 34 H 5.937654 7.261737 7.975939 8.953966 8.254373 35 H 5.457649 6.688803 7.681750 8.582860 8.090700 36 H 6.510477 7.617687 8.404908 9.263597 8.891607 37 Br 4.975604 5.944527 7.282682 8.032177 7.296586 6 7 8 9 10 6 H 0.000000 7 H 2.529028 0.000000 8 H 3.082643 1.756441 0.000000 9 C 4.261020 2.799144 2.789645 0.000000 10 H 4.813943 3.181489 2.614002 1.101952 0.000000 11 H 4.441714 2.535561 3.051704 1.099612 1.762349 12 C 5.245386 4.196141 4.231834 1.530187 2.161906 13 C 6.608928 5.251333 5.274905 2.555871 2.817972 14 H 7.360074 6.225606 6.217579 3.506511 3.776709 15 C 7.153541 5.403413 5.703950 3.141281 3.381277 16 H 7.089788 5.461940 6.071266 3.492513 4.011776 17 H 8.229819 6.430900 6.636830 4.138727 4.215756 18 H 6.809878 4.786762 5.076074 2.860024 2.932134 19 H 5.342590 4.716761 4.470835 2.178182 2.593610 20 H 2.635496 2.521703 3.079187 2.144272 3.063136 21 H 3.134153 3.067442 2.520100 2.162285 2.499669 22 H 5.067012 4.326764 4.776937 2.235700 3.176106 23 O 4.885121 4.711290 5.467867 3.369424 4.417557 24 C 5.679257 5.363149 6.411084 4.318825 5.382485 25 C 5.554414 4.753295 6.066350 4.196764 5.223099 26 H 6.412654 5.621663 7.038744 5.243823 6.238752 27 H 5.818403 4.565181 5.749037 3.665806 4.587438 28 H 4.645796 3.965082 5.430032 4.028617 5.062734 29 C 5.840806 6.094352 7.247536 5.532027 6.625696 30 H 6.256336 6.756453 7.733165 5.966718 7.030199 31 H 6.683419 6.832875 8.113042 6.392191 7.483436 32 H 4.998254 5.530655 6.754530 5.437574 6.534017 33 C 7.147987 6.636699 7.550589 5.118435 6.070390 34 H 7.505117 7.249178 8.011246 5.564722 6.485097 35 H 7.372840 6.525413 7.315824 4.703539 5.542837 36 H 7.887250 7.343881 8.401132 6.035763 6.990947 37 Br 7.779950 6.264785 5.652751 3.675801 3.129009 11 12 13 14 15 11 H 0.000000 12 C 2.168462 0.000000 13 C 2.842624 1.441332 0.000000 14 H 3.877211 2.135835 1.087621 0.000000 15 C 2.874405 2.567828 1.508157 2.184609 0.000000 16 H 3.049064 2.876042 2.128497 2.622668 1.100470 17 H 3.913384 3.478058 2.162958 2.451866 1.092058 18 H 2.370852 2.857279 2.169835 3.082468 1.092823 19 H 3.081032 1.097924 2.098200 2.383712 3.489263 20 H 2.516508 2.708269 4.087274 4.769892 4.764485 21 H 3.062717 2.797745 4.156121 4.796604 5.141596 22 H 2.538103 1.253245 2.172225 2.591029 2.979917 23 O 3.521832 2.684719 3.573554 3.800517 4.199867 24 C 4.151365 3.696099 4.249042 4.431509 4.462643 25 C 3.646621 4.007269 4.454724 4.917311 4.209725 26 H 4.605188 5.038781 5.329229 5.722509 4.890519 27 H 2.992745 3.489890 3.696364 4.261657 3.216885 28 H 3.449421 4.197133 4.904183 5.508279 4.743577 29 C 5.408287 5.024635 5.729461 5.851956 6.012495 30 H 6.022804 5.275440 5.992091 5.949265 6.484331 31 H 6.133861 5.898324 6.453186 6.553937 6.538714 32 H 5.311070 5.205288 6.114764 6.381786 6.429298 33 C 4.975067 4.135282 4.205893 4.068299 4.318599 34 H 5.618060 4.404483 4.510881 4.151891 4.909017 35 H 4.534104 3.634974 3.384844 3.225215 3.358523 36 H 5.755235 5.145129 5.113539 4.979821 4.986764 37 Br 4.163132 3.176233 2.380596 2.647228 3.039656 16 17 18 19 20 16 H 0.000000 17 H 1.775848 0.000000 18 H 1.772103 1.775539 0.000000 19 H 3.853206 4.259321 3.847610 0.000000 20 H 4.694984 5.831547 4.666802 2.922196 0.000000 21 H 5.427382 6.098293 5.000598 2.535695 1.759999 22 H 2.805411 3.933056 3.408643 1.820919 2.439534 23 O 3.716879 5.125967 4.637396 2.977552 2.551274 24 C 3.672195 5.304725 4.936638 4.194647 3.597474 25 C 3.321298 5.090673 4.410232 4.797190 3.730864 26 H 3.887703 5.648492 5.104089 5.844117 4.787919 27 H 2.328485 4.088082 3.369002 4.433611 3.791543 28 H 4.005076 5.720063 4.735449 4.949581 3.219935 29 C 5.207784 6.851140 6.448693 5.348764 4.286692 30 H 5.756574 7.274201 7.029503 5.391445 4.670577 31 H 5.618022 7.305083 6.980713 6.313138 5.251701 32 H 5.696943 7.362207 6.710111 5.509982 3.872066 33 C 3.452423 4.896302 5.060354 4.604009 4.865557 34 H 4.191533 5.421333 5.744583 4.622781 5.206394 35 H 2.513571 3.838528 4.193493 4.217110 4.924045 36 H 4.003306 5.464771 5.695767 5.680254 5.752123 37 Br 4.081438 3.043447 3.191685 3.294882 5.603532 21 22 23 24 25 21 H 0.000000 22 H 3.195974 0.000000 23 O 3.782295 1.466719 0.000000 24 C 5.041924 2.463096 1.385179 0.000000 25 C 5.319194 2.995820 2.439651 1.552086 0.000000 26 H 6.408116 4.029573 3.395784 2.224074 1.099522 27 H 5.179047 2.724039 2.742693 2.191138 1.097386 28 H 4.921253 3.279099 2.686858 2.183043 1.097235 29 C 5.814445 3.779633 2.382811 1.551419 2.511341 30 H 5.999316 4.053664 2.633214 2.182835 3.474074 31 H 6.840292 4.654913 3.354568 2.223977 2.778211 32 H 5.476544 4.030696 2.644844 2.182580 2.753889 33 C 6.074150 3.040061 2.426610 1.552848 2.520634 34 H 6.242992 3.347307 2.664945 2.182788 3.480310 35 H 5.959206 2.769958 2.728121 2.190374 2.765865 36 H 7.072798 4.064349 3.387786 2.227206 2.797782 37 Br 4.948171 4.315933 5.765303 6.596219 6.733911 26 27 28 29 30 26 H 0.000000 27 H 1.774970 0.000000 28 H 1.779097 1.771096 0.000000 29 C 2.765895 3.478450 2.765920 0.000000 30 H 3.783115 4.332569 3.768056 1.097273 0.000000 31 H 2.578520 3.787954 3.140765 1.099584 1.780094 32 H 3.104450 3.768775 2.553648 1.097530 1.771948 33 C 2.795404 2.766297 3.480952 2.517299 2.766493 34 H 3.809000 3.769600 4.328540 2.773771 2.570058 35 H 3.139942 2.557540 3.769005 3.482200 3.779303 36 H 2.623098 3.140176 3.812067 2.775311 3.121101 37 Br 7.614991 5.899910 7.049614 8.039005 8.235375 31 32 33 34 35 31 H 0.000000 32 H 1.780130 0.000000 33 C 2.780838 3.478635 0.000000 34 H 3.143847 3.777263 1.097421 0.000000 35 H 3.790328 4.333494 1.097689 1.771353 0.000000 36 H 2.585596 3.789812 1.099632 1.779554 1.775414 37 Br 8.812625 8.338240 6.547345 6.740906 5.680234 36 37 36 H 0.000000 37 Br 7.442445 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550800 2.330222 -0.313820 2 6 0 -0.703017 3.599959 0.531951 3 6 0 -1.613085 4.651590 -0.112092 4 1 0 -1.707572 5.544206 0.517990 5 1 0 -1.220738 4.971052 -1.085865 6 1 0 -2.621246 4.251927 -0.278703 7 1 0 -1.101941 3.330491 1.520922 8 1 0 0.288917 4.038813 0.715392 9 6 0 0.373001 1.279192 0.315962 10 1 0 1.391189 1.686589 0.423761 11 1 0 0.016740 1.062783 1.333504 12 6 0 0.427048 -0.010773 -0.505342 13 6 0 1.263396 -1.089584 -0.042605 14 1 0 1.388933 -1.901262 -0.755585 15 6 0 1.217731 -1.548008 1.393466 16 1 0 0.220214 -1.968541 1.591319 17 1 0 1.960081 -2.324204 1.591020 18 1 0 1.377515 -0.723883 2.093145 19 1 0 0.623857 0.206890 -1.563324 20 1 0 -1.528977 1.862258 -0.484300 21 1 0 -0.161435 2.604257 -1.307016 22 1 0 -0.746549 -0.447211 -0.558393 23 8 0 -2.169621 -0.573676 -0.890259 24 6 0 -2.972136 -1.414710 -0.137031 25 6 0 -2.961332 -1.041411 1.369456 26 1 0 -3.637202 -1.666874 1.970244 27 1 0 -1.950300 -1.147524 1.782747 28 1 0 -3.262892 0.006115 1.494653 29 6 0 -4.430010 -1.289159 -0.652533 30 1 0 -4.471399 -1.548720 -1.717861 31 1 0 -5.133235 -1.939217 -0.112178 32 1 0 -4.772484 -0.251600 -0.548832 33 6 0 -2.527514 -2.895444 -0.282198 34 1 0 -2.518320 -3.176639 -1.342942 35 1 0 -1.508652 -3.026390 0.104706 36 1 0 -3.183203 -3.597273 0.253244 37 35 0 3.556457 -0.476797 -0.225910 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5010636 0.2634301 0.1871373 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.4829054310 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000116 -0.000023 0.000199 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 20798067. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2606. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2622 539. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2606. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2627 2499. Error on total polarization charges = 0.01007 SCF Done: E(RB3LYP) = -3080.64350023 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0068 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 0.000003675 -0.000012188 0.000002216 2 6 -0.000004452 -0.000018152 -0.000005110 3 6 0.000002548 -0.000005998 -0.000003241 4 1 0.000004840 -0.000007113 -0.000007026 5 1 0.000002387 -0.000004894 -0.000009472 6 1 0.000002172 -0.000006520 -0.000006783 7 1 0.000009015 -0.000002312 -0.000005091 8 1 0.000000562 -0.000002340 -0.000001736 9 6 0.000019249 -0.000025826 -0.000013401 10 1 -0.000004893 0.000004891 0.000000145 11 1 0.000001697 -0.000001392 -0.000003894 12 6 -0.000073874 0.000115107 0.000027241 13 6 -0.000327979 0.000121111 0.000258686 14 1 -0.000015096 0.000030650 0.000003052 15 6 0.000376969 -0.000160799 -0.000230069 16 1 0.000007652 0.000005064 0.000011627 17 1 0.000004757 -0.000037003 0.000010961 18 1 -0.000059024 0.000021914 0.000013223 19 1 -0.000010718 -0.000005733 -0.000000924 20 1 -0.000018368 0.000010099 -0.000001677 21 1 0.000002058 0.000003762 -0.000014095 22 1 0.000095178 0.000058853 -0.000082220 23 8 -0.000052350 -0.000049083 0.000062293 24 6 -0.000030196 -0.000005690 0.000002180 25 6 0.000011255 0.000005287 0.000008013 26 1 -0.000005563 -0.000001618 0.000002481 27 1 -0.000000370 -0.000009427 0.000004979 28 1 0.000018589 0.000001229 0.000013207 29 6 0.000014852 -0.000013517 -0.000007929 30 1 -0.000007459 0.000007200 -0.000000927 31 1 0.000000592 0.000003020 0.000008689 32 1 -0.000004287 -0.000003146 -0.000005691 33 6 0.000034387 -0.000010102 -0.000037305 34 1 0.000005485 0.000024245 0.000001194 35 1 -0.000000808 0.000009373 0.000006586 36 1 -0.000027009 0.000001003 0.000034779 37 35 0.000024526 -0.000039957 -0.000034962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376969 RMS 0.000065715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403260 RMS 0.000033969 Search for a saddle point. Step number 99 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 85 86 88 89 90 91 93 94 95 96 97 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 --- -0.02711 0.00141 0.00204 0.00241 0.00260 Eigenvalues --- 0.00322 0.00374 0.00411 0.00546 0.00799 Eigenvalues --- 0.00895 0.01488 0.02174 0.02361 0.02892 Eigenvalues --- 0.03406 0.03462 0.03667 0.03878 0.03993 Eigenvalues --- 0.04029 0.04166 0.04216 0.04495 0.04591 Eigenvalues --- 0.04601 0.04617 0.04718 0.04725 0.04844 Eigenvalues --- 0.04901 0.04942 0.05003 0.05632 0.06073 Eigenvalues --- 0.06434 0.06658 0.07049 0.07150 0.07475 Eigenvalues --- 0.07625 0.07738 0.07823 0.08832 0.09897 Eigenvalues --- 0.10225 0.11453 0.11780 0.11793 0.12002 Eigenvalues --- 0.12165 0.12346 0.12495 0.12699 0.12947 Eigenvalues --- 0.13391 0.13626 0.13675 0.14357 0.14511 Eigenvalues --- 0.14602 0.14925 0.16134 0.16432 0.17366 Eigenvalues --- 0.17728 0.18176 0.18991 0.20296 0.22234 Eigenvalues --- 0.23045 0.24375 0.24681 0.25779 0.27927 Eigenvalues --- 0.28472 0.29606 0.31442 0.31951 0.32310 Eigenvalues --- 0.32406 0.32487 0.32697 0.32774 0.32906 Eigenvalues --- 0.33033 0.33066 0.33218 0.33282 0.33333 Eigenvalues --- 0.33455 0.33561 0.33617 0.33689 0.33902 Eigenvalues --- 0.33947 0.34036 0.34113 0.34311 0.34334 Eigenvalues --- 0.34484 0.38045 0.43681 0.57605 1.32629 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A71 D40 1 -0.69319 0.39881 0.39676 -0.10921 0.10870 R23 D38 R14 A36 D53 1 0.10602 -0.10588 -0.10479 -0.10185 -0.09668 RFO step: Lambda0=2.714549716D-08 Lambda=-7.04117593D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00238524 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89735 0.00000 0.00000 0.00001 0.00001 2.89735 R2 2.89979 -0.00001 0.00000 -0.00003 -0.00003 2.89976 R3 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 R4 2.08139 0.00000 0.00000 0.00000 0.00000 2.08140 R5 2.89624 0.00000 0.00000 0.00001 0.00001 2.89625 R6 2.07854 -0.00000 0.00000 0.00001 0.00001 2.07855 R7 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 R8 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 R9 2.07373 0.00000 0.00000 0.00000 0.00000 2.07373 R10 2.07343 -0.00000 0.00000 0.00000 0.00000 2.07343 R11 2.08239 -0.00000 0.00000 0.00000 0.00000 2.08239 R12 2.07797 -0.00000 0.00000 0.00001 0.00001 2.07797 R13 2.89163 -0.00001 0.00000 0.00002 0.00002 2.89165 R14 2.72372 -0.00003 0.00000 0.00021 0.00021 2.72393 R15 2.07478 -0.00000 0.00000 0.00002 0.00002 2.07480 R16 2.36829 0.00002 0.00000 -0.00008 -0.00008 2.36821 R17 2.05531 -0.00000 0.00000 0.00003 0.00003 2.05534 R18 2.85000 -0.00040 0.00000 -0.00034 -0.00034 2.84966 R19 4.49867 0.00001 0.00000 -0.00173 -0.00173 4.49694 R20 2.07959 0.00000 0.00000 0.00001 0.00001 2.07959 R21 2.06369 -0.00000 0.00000 0.00002 0.00002 2.06371 R22 2.06514 -0.00000 0.00000 0.00005 0.00005 2.06519 R23 6.03141 0.00000 0.00000 0.00224 0.00224 6.03365 R24 2.77170 -0.00009 0.00000 -0.00025 -0.00025 2.77145 R25 2.61761 -0.00002 0.00000 -0.00014 -0.00014 2.61747 R26 2.93302 0.00000 0.00000 0.00002 0.00002 2.93304 R27 2.93176 0.00000 0.00000 0.00002 0.00002 2.93178 R28 2.93446 -0.00000 0.00000 -0.00000 -0.00000 2.93446 R29 2.07780 -0.00000 0.00000 0.00002 0.00002 2.07781 R30 2.07376 0.00001 0.00000 0.00000 0.00000 2.07376 R31 2.07347 0.00002 0.00000 0.00009 0.00009 2.07356 R32 2.07355 -0.00000 0.00000 0.00001 0.00001 2.07356 R33 2.07791 0.00000 0.00000 0.00001 0.00001 2.07792 R34 2.07403 -0.00001 0.00000 -0.00001 -0.00001 2.07402 R35 2.07383 -0.00000 0.00000 -0.00001 -0.00001 2.07382 R36 2.07433 -0.00000 0.00000 -0.00001 -0.00001 2.07433 R37 2.07800 -0.00000 0.00000 0.00000 0.00000 2.07800 A1 1.98297 0.00001 0.00000 0.00003 0.00003 1.98299 A2 1.92865 0.00000 0.00000 -0.00004 -0.00004 1.92861 A3 1.90337 -0.00000 0.00000 0.00004 0.00004 1.90342 A4 1.88412 -0.00002 0.00000 -0.00018 -0.00018 1.88394 A5 1.90464 0.00000 0.00000 0.00011 0.00011 1.90475 A6 1.85568 0.00000 0.00000 0.00004 0.00004 1.85573 A7 1.97729 -0.00000 0.00000 -0.00001 -0.00001 1.97728 A8 1.90616 -0.00000 0.00000 -0.00003 -0.00003 1.90613 A9 1.91011 0.00000 0.00000 0.00006 0.00006 1.91017 A10 1.90771 -0.00000 0.00000 -0.00003 -0.00003 1.90768 A11 1.90897 0.00000 0.00000 0.00000 0.00000 1.90897 A12 1.84921 0.00000 0.00000 0.00000 0.00000 1.84921 A13 1.94788 0.00000 0.00000 0.00001 0.00001 1.94790 A14 1.93943 0.00000 0.00000 0.00004 0.00004 1.93947 A15 1.93850 -0.00000 0.00000 -0.00004 -0.00004 1.93846 A16 1.87935 -0.00000 0.00000 -0.00001 -0.00001 1.87935 A17 1.88027 -0.00000 0.00000 0.00001 0.00001 1.88027 A18 1.87529 -0.00000 0.00000 -0.00001 -0.00001 1.87528 A19 1.92110 0.00001 0.00000 0.00016 0.00016 1.92126 A20 1.89603 -0.00000 0.00000 -0.00027 -0.00027 1.89576 A21 1.95885 -0.00001 0.00000 0.00010 0.00010 1.95895 A22 1.85625 -0.00000 0.00000 -0.00001 -0.00001 1.85624 A23 1.90873 0.00000 0.00000 0.00016 0.00016 1.90889 A24 1.92006 0.00000 0.00000 -0.00016 -0.00016 1.91990 A25 2.07049 -0.00001 0.00000 -0.00019 -0.00019 2.07030 A26 1.93522 0.00001 0.00000 0.00004 0.00004 1.93526 A27 1.85795 -0.00002 0.00000 -0.00017 -0.00017 1.85777 A28 1.93236 -0.00002 0.00000 -0.00023 -0.00023 1.93214 A29 1.87163 0.00006 0.00000 0.00062 0.00062 1.87225 A30 1.76819 -0.00002 0.00000 -0.00000 -0.00000 1.76818 A31 1.99885 0.00002 0.00000 -0.00025 -0.00025 1.99860 A32 2.11256 -0.00001 0.00000 -0.00008 -0.00008 2.11247 A33 1.91935 -0.00005 0.00000 0.00003 0.00003 1.91938 A34 1.98325 -0.00003 0.00000 -0.00035 -0.00035 1.98290 A35 1.60125 -0.00001 0.00000 0.00018 0.00018 1.60142 A36 1.75252 0.00008 0.00000 0.00082 0.00082 1.75334 A37 1.89104 -0.00001 0.00000 -0.00000 -0.00000 1.89104 A38 1.94735 -0.00004 0.00000 -0.00010 -0.00010 1.94725 A39 1.95626 0.00006 0.00000 0.00032 0.00032 1.95659 A40 1.88814 0.00002 0.00000 0.00004 0.00004 1.88818 A41 1.88137 -0.00001 0.00000 -0.00006 -0.00006 1.88130 A42 1.89736 -0.00002 0.00000 -0.00020 -0.00020 1.89716 A43 1.25876 -0.00003 0.00000 -0.00099 -0.00099 1.25776 A44 2.08453 -0.00002 0.00000 -0.00002 -0.00002 2.08451 A45 1.95815 -0.00002 0.00000 -0.00038 -0.00038 1.95777 A46 1.89084 0.00000 0.00000 0.00009 0.00009 1.89092 A47 1.94148 0.00001 0.00000 0.00022 0.00022 1.94170 A48 1.88556 0.00001 0.00000 0.00003 0.00003 1.88559 A49 1.89451 0.00001 0.00000 0.00014 0.00014 1.89465 A50 1.89143 -0.00002 0.00000 -0.00010 -0.00010 1.89133 A51 1.97062 -0.00000 0.00000 0.00014 0.00014 1.97076 A52 1.92699 -0.00001 0.00000 -0.00022 -0.00022 1.92677 A53 1.91607 -0.00000 0.00000 -0.00001 -0.00001 1.91606 A54 1.88129 0.00000 0.00000 0.00005 0.00005 1.88134 A55 1.88787 0.00000 0.00000 0.00007 0.00007 1.88794 A56 1.87817 0.00000 0.00000 -0.00003 -0.00003 1.87814 A57 1.91655 -0.00000 0.00000 0.00006 0.00006 1.91661 A58 1.97126 0.00000 0.00000 0.00002 0.00002 1.97128 A59 1.91594 -0.00000 0.00000 -0.00011 -0.00011 1.91583 A60 1.88930 0.00000 0.00000 -0.00005 -0.00005 1.88925 A61 1.87925 0.00000 0.00000 0.00002 0.00002 1.87928 A62 1.88903 0.00000 0.00000 0.00005 0.00005 1.88908 A63 1.91462 0.00001 0.00000 -0.00001 -0.00001 1.91461 A64 1.92470 -0.00000 0.00000 0.00009 0.00009 1.92479 A65 1.97398 -0.00001 0.00000 -0.00011 -0.00011 1.97387 A66 1.87795 0.00001 0.00000 0.00015 0.00015 1.87811 A67 1.88821 0.00001 0.00000 0.00002 0.00002 1.88823 A68 1.88146 -0.00001 0.00000 -0.00013 -0.00013 1.88134 A69 0.74739 -0.00006 0.00000 -0.00029 -0.00029 0.74710 A70 2.89322 -0.00006 0.00000 -0.00045 -0.00045 2.89277 A71 2.93359 -0.00001 0.00000 -0.00005 -0.00005 2.93355 D1 3.12902 0.00001 0.00000 0.00255 0.00255 3.13157 D2 -1.02339 0.00000 0.00000 0.00249 0.00249 -1.02090 D3 0.99374 0.00000 0.00000 0.00251 0.00251 0.99625 D4 -1.03342 -0.00001 0.00000 0.00230 0.00230 -1.03112 D5 1.09735 -0.00001 0.00000 0.00224 0.00224 1.09959 D6 3.11448 -0.00001 0.00000 0.00226 0.00226 3.11674 D7 1.00035 0.00000 0.00000 0.00236 0.00236 1.00271 D8 3.13113 -0.00000 0.00000 0.00230 0.00230 3.13343 D9 -1.13493 -0.00000 0.00000 0.00232 0.00232 -1.13261 D10 -1.07966 0.00000 0.00000 0.00031 0.00031 -1.07935 D11 0.94628 0.00000 0.00000 0.00024 0.00024 0.94652 D12 3.07332 -0.00000 0.00000 -0.00009 -0.00009 3.07323 D13 3.05812 0.00000 0.00000 0.00048 0.00048 3.05861 D14 -1.19911 0.00000 0.00000 0.00041 0.00041 -1.19871 D15 0.92792 -0.00000 0.00000 0.00008 0.00008 0.92801 D16 1.04830 0.00001 0.00000 0.00047 0.00047 1.04876 D17 3.07424 0.00001 0.00000 0.00039 0.00039 3.07464 D18 -1.08191 0.00000 0.00000 0.00007 0.00007 -1.08184 D19 3.13524 -0.00000 0.00000 -0.00077 -0.00077 3.13447 D20 -1.04991 -0.00000 0.00000 -0.00074 -0.00074 -1.05066 D21 1.03669 -0.00000 0.00000 -0.00076 -0.00076 1.03593 D22 1.00533 0.00000 0.00000 -0.00071 -0.00071 1.00463 D23 3.10336 0.00000 0.00000 -0.00068 -0.00068 3.10268 D24 -1.09322 0.00000 0.00000 -0.00069 -0.00069 -1.09392 D25 -1.01203 0.00000 0.00000 -0.00070 -0.00070 -1.01272 D26 1.08600 0.00000 0.00000 -0.00067 -0.00067 1.08533 D27 -3.11058 0.00000 0.00000 -0.00068 -0.00068 -3.11127 D28 3.13395 -0.00002 0.00000 0.00017 0.00017 3.13412 D29 0.86919 0.00001 0.00000 0.00064 0.00064 0.86983 D30 -1.03951 0.00004 0.00000 0.00071 0.00071 -1.03879 D31 0.99672 -0.00003 0.00000 -0.00023 -0.00023 0.99649 D32 -1.26804 -0.00000 0.00000 0.00025 0.00025 -1.26779 D33 3.10645 0.00003 0.00000 0.00032 0.00032 3.10677 D34 -1.03596 -0.00003 0.00000 -0.00022 -0.00022 -1.03618 D35 2.98247 0.00000 0.00000 0.00025 0.00025 2.98272 D36 1.07377 0.00003 0.00000 0.00033 0.00033 1.07410 D37 -2.96529 0.00000 0.00000 -0.00046 -0.00046 -2.96575 D38 0.83818 0.00004 0.00000 0.00073 0.00073 0.83890 D39 -1.19170 -0.00003 0.00000 -0.00035 -0.00035 -1.19205 D40 -0.69923 -0.00001 0.00000 -0.00081 -0.00081 -0.70003 D41 3.10424 0.00002 0.00000 0.00038 0.00038 3.10462 D42 1.07436 -0.00004 0.00000 -0.00070 -0.00070 1.07366 D43 1.21515 -0.00001 0.00000 -0.00060 -0.00060 1.21455 D44 -1.26457 0.00002 0.00000 0.00058 0.00058 -1.26398 D45 2.98874 -0.00004 0.00000 -0.00049 -0.00049 2.98825 D46 -1.65582 0.00001 0.00000 0.00026 0.00026 -1.65556 D47 0.64056 0.00002 0.00000 0.00024 0.00024 0.64080 D48 2.66273 0.00001 0.00000 0.00029 0.00029 2.66302 D49 1.13329 -0.00000 0.00000 0.00028 0.00028 1.13357 D50 -3.07311 -0.00000 0.00000 0.00026 0.00026 -3.07285 D51 -0.94049 -0.00002 0.00000 0.00016 0.00016 -0.94033 D52 -1.35183 0.00001 0.00000 0.00142 0.00142 -1.35041 D53 0.72496 0.00002 0.00000 0.00141 0.00141 0.72636 D54 2.85757 0.00000 0.00000 0.00131 0.00131 2.85888 D55 -3.03706 -0.00000 0.00000 0.00093 0.00093 -3.03614 D56 -0.96028 0.00000 0.00000 0.00092 0.00092 -0.95936 D57 1.17234 -0.00002 0.00000 0.00082 0.00082 1.17315 D58 1.80070 -0.00000 0.00000 0.00033 0.00033 1.80103 D59 -2.44165 0.00000 0.00000 0.00014 0.00014 -2.44150 D60 -0.44471 -0.00002 0.00000 -0.00008 -0.00008 -0.44480 D61 -0.79011 0.00001 0.00000 0.00025 0.00025 -0.78986 D62 -2.86959 -0.00001 0.00000 0.00010 0.00010 -2.86949 D63 1.37075 -0.00002 0.00000 0.00019 0.00019 1.37094 D64 0.66055 -0.00008 0.00000 0.00016 0.00016 0.66071 D65 1.00435 0.00001 0.00000 0.00156 0.00156 1.00591 D66 3.08433 0.00002 0.00000 0.00142 0.00142 3.08575 D67 -1.12166 0.00000 0.00000 0.00148 0.00148 -1.12018 D68 3.08671 0.00000 0.00000 0.00160 0.00160 3.08831 D69 -1.08917 -0.00000 0.00000 0.00159 0.00159 -1.08757 D70 0.97874 -0.00000 0.00000 0.00142 0.00142 0.98016 D71 1.00364 0.00000 0.00000 0.00170 0.00170 1.00534 D72 3.11095 0.00000 0.00000 0.00170 0.00170 3.11265 D73 -1.10434 0.00000 0.00000 0.00153 0.00153 -1.10281 D74 -1.04386 0.00001 0.00000 0.00173 0.00173 -1.04213 D75 1.06345 0.00001 0.00000 0.00173 0.00173 1.06518 D76 3.13135 0.00001 0.00000 0.00156 0.00156 3.13291 D77 1.01777 0.00001 0.00000 0.00167 0.00167 1.01944 D78 3.12833 0.00001 0.00000 0.00166 0.00166 3.12999 D79 -1.04507 0.00001 0.00000 0.00166 0.00166 -1.04340 D80 -3.14024 -0.00001 0.00000 0.00128 0.00128 -3.13897 D81 -1.02968 -0.00001 0.00000 0.00127 0.00127 -1.02841 D82 1.08011 -0.00001 0.00000 0.00127 0.00127 1.08138 D83 -1.09076 0.00001 0.00000 0.00141 0.00141 -1.08935 D84 1.01980 0.00000 0.00000 0.00140 0.00140 1.02121 D85 3.12959 0.00001 0.00000 0.00140 0.00140 3.13100 D86 -0.96872 -0.00002 0.00000 0.00060 0.00060 -0.96812 D87 1.09664 -0.00000 0.00000 0.00083 0.00083 1.09747 D88 -3.07836 -0.00002 0.00000 0.00066 0.00066 -3.07770 D89 -3.13132 -0.00001 0.00000 0.00083 0.00083 -3.13049 D90 -1.06596 0.00000 0.00000 0.00106 0.00106 -1.06490 D91 1.04223 -0.00001 0.00000 0.00089 0.00089 1.04312 D92 1.10812 -0.00002 0.00000 0.00077 0.00077 1.10889 D93 -3.10970 -0.00000 0.00000 0.00101 0.00101 -3.10870 D94 -1.00152 -0.00002 0.00000 0.00083 0.00083 -1.00068 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.010755 0.001800 NO RMS Displacement 0.002385 0.001200 NO Predicted change in Energy=-3.384893D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226551 -0.100451 -0.234092 2 6 0 0.634876 -0.151437 1.242869 3 6 0 2.152686 -0.195963 1.450773 4 1 0 2.413767 -0.224602 2.515534 5 1 0 2.591002 -1.083030 0.976201 6 1 0 2.636927 0.685216 1.011554 7 1 0 0.222229 0.725512 1.762976 8 1 0 0.175251 -1.029773 1.719782 9 6 0 -1.292171 -0.069744 -0.451327 10 1 0 -1.750532 -0.987579 -0.049100 11 1 0 -1.712750 0.765530 0.127108 12 6 0 -1.663057 0.077457 -1.928579 13 6 0 -3.058001 0.112048 -2.290093 14 1 0 -3.249004 0.044628 -3.358703 15 6 0 -4.028992 1.003832 -1.558049 16 1 0 -3.747228 2.050853 -1.746192 17 1 0 -5.052299 0.857696 -1.910336 18 1 0 -4.003581 0.840144 -0.477825 19 1 0 -1.120878 -0.653366 -2.542911 20 1 0 0.655777 0.784591 -0.721282 21 1 0 0.648032 -0.975116 -0.754148 22 1 0 -1.151141 1.153246 -2.317341 23 8 0 -0.158015 2.159156 -2.708146 24 6 0 -0.527259 3.492791 -2.768131 25 6 0 -1.081154 4.008724 -1.413131 26 1 0 -1.328198 5.079984 -1.431592 27 1 0 -1.990458 3.459590 -1.137674 28 1 0 -0.340018 3.842060 -0.621316 29 6 0 0.728373 4.331469 -3.124416 30 1 0 1.143220 3.991714 -4.081753 31 1 0 0.516839 5.407624 -3.203396 32 1 0 1.500174 4.188541 -2.357309 33 6 0 -1.601553 3.730633 -3.863876 34 1 0 -1.233098 3.361570 -4.829462 35 1 0 -2.518370 3.176485 -3.624538 36 1 0 -1.870473 4.790373 -3.981455 37 35 0 -4.050674 -2.016000 -1.904235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533214 0.000000 3 C 2.560838 1.532630 0.000000 4 H 3.515647 2.188488 1.096677 0.000000 5 H 2.832120 2.182981 1.097373 1.771400 0.000000 6 H 2.824681 2.182132 1.097214 1.771871 1.769196 7 H 2.161137 1.099921 2.161770 2.504375 3.082356 8 H 2.164231 1.100080 2.162835 2.508481 2.528161 9 C 1.534487 2.567194 3.937126 4.749760 4.259533 10 H 2.174873 2.838748 4.255747 4.949835 4.461980 11 H 2.154363 2.756284 4.197399 4.869608 4.760296 12 C 2.544317 3.923133 5.104377 6.038366 5.280292 13 C 3.880796 5.117479 6.421854 7.290242 6.633862 14 H 4.675866 6.024735 7.236518 8.163707 7.359937 15 C 4.591508 5.561605 6.978944 7.720898 7.389299 16 H 4.765026 5.743467 7.076564 7.829295 7.576662 17 H 5.620862 6.580654 8.019916 8.746532 8.397533 18 H 4.340293 5.045722 6.533960 7.160743 7.021490 19 H 2.729821 4.203182 5.184106 6.185905 5.132915 20 H 1.097674 2.175885 2.814258 3.819159 3.180339 21 H 1.101428 2.160254 2.780780 3.791031 2.604013 22 H 2.794587 4.191319 5.189829 6.161470 5.463697 23 O 3.372634 4.645217 5.308723 6.291519 5.625237 24 C 4.461050 5.542479 6.211937 7.098293 6.684439 25 C 4.470519 5.225518 6.028189 6.750550 6.717112 26 H 5.539689 6.194688 6.946956 7.597416 7.690275 27 H 4.290161 5.059533 6.101538 6.805615 6.789230 28 H 4.001791 4.513715 5.178103 5.827598 5.949744 29 C 5.314858 6.259263 6.592318 7.443613 7.042816 30 H 5.691273 6.765775 7.011740 7.931948 7.309720 31 H 6.264178 7.119436 7.465753 8.247816 7.993734 32 H 4.952335 5.704861 5.843897 6.637401 6.331798 33 C 5.585203 6.793447 7.599866 8.512553 8.010944 34 H 5.935788 7.259735 7.972510 8.950375 8.251299 35 H 5.456007 6.686529 7.677952 8.578686 8.088013 36 H 6.508486 7.615236 8.399908 9.258269 8.887068 37 Br 4.975274 5.944345 7.283563 8.033210 7.299260 6 7 8 9 10 6 H 0.000000 7 H 2.529234 0.000000 8 H 3.082632 1.756444 0.000000 9 C 4.260024 2.798031 2.790823 0.000000 10 H 4.813837 3.179636 2.615217 1.101953 0.000000 11 H 4.439413 2.534129 3.053567 1.099617 1.762347 12 C 5.244389 4.195456 4.232714 1.530195 2.162035 13 C 6.607693 5.250106 5.276056 2.555829 2.817926 14 H 7.358919 6.224520 6.218590 3.506438 3.776817 15 C 7.151144 5.401810 5.705732 3.141271 3.381424 16 H 7.087141 5.461445 6.073637 3.492980 4.012354 17 H 8.227478 6.428945 6.638341 4.138528 4.215555 18 H 6.807246 4.784538 5.078258 2.860130 2.932680 19 H 5.342951 4.716556 4.471262 2.178229 2.593696 20 H 2.633924 2.522496 3.079222 2.144123 3.063125 21 H 3.135301 3.067467 2.519293 2.162357 2.500071 22 H 5.064588 4.326440 4.777368 2.235532 3.176054 23 O 4.880612 4.710717 5.466890 3.368611 4.416852 24 C 5.672792 5.361949 6.410028 4.317908 5.381751 25 C 5.545172 4.750363 6.064664 4.195652 5.222230 26 H 6.403527 5.618764 7.037090 5.242320 6.237384 27 H 5.807670 4.559050 5.745409 3.662632 4.584743 28 H 4.636176 3.964069 5.429640 4.029603 5.063832 29 C 5.834723 6.094728 7.246731 5.531608 6.625316 30 H 6.253468 6.758487 7.733699 5.967124 7.030608 31 H 6.675456 6.831824 8.111377 6.391241 7.482591 32 H 4.991466 5.531949 6.753436 5.437183 6.533540 33 C 7.142065 6.634636 7.549551 5.117038 6.069286 34 H 7.500496 7.247552 8.009989 5.562865 6.483417 35 H 7.367283 6.522534 7.315049 4.702216 5.541909 36 H 7.880299 7.341729 8.400189 6.034648 6.990174 37 Br 7.779614 6.262749 5.653723 3.675349 3.128870 11 12 13 14 15 11 H 0.000000 12 C 2.168355 0.000000 13 C 2.842464 1.441444 0.000000 14 H 3.876939 2.135781 1.087638 0.000000 15 C 2.874286 2.567706 1.507975 2.184218 0.000000 16 H 3.049657 2.875991 2.128338 2.621708 1.100473 17 H 3.913088 3.477940 2.162737 2.451677 1.092071 18 H 2.370531 2.857348 2.169922 3.082482 1.092851 19 H 3.081004 1.097937 2.098148 2.383617 3.489038 20 H 2.515959 2.708245 4.087252 4.769785 4.763959 21 H 3.062639 2.797915 4.156409 4.796923 5.141697 22 H 2.537924 1.253202 2.172775 2.591234 2.980080 23 O 3.521088 2.684464 3.574261 3.801139 4.200233 24 C 4.150391 3.695861 4.250012 4.432437 4.463333 25 C 3.645484 4.007388 4.456576 4.919236 4.211903 26 H 4.603470 5.038293 5.330068 5.723466 4.891349 27 H 2.989105 3.488774 3.697804 4.263669 3.219174 28 H 3.451024 4.199000 4.907671 5.511440 4.747793 29 C 5.408088 5.024498 5.730291 5.852471 6.013252 30 H 6.023233 5.275676 5.992672 5.949279 6.484466 31 H 6.132891 5.898117 6.454203 6.554954 6.539505 32 H 5.311517 5.204887 6.115495 6.381967 6.430620 33 C 4.973143 4.134592 4.206208 4.068897 4.317955 34 H 5.615788 4.402884 4.509774 4.150796 4.906943 35 H 4.531730 3.634806 3.385663 3.226921 3.357495 36 H 5.753653 5.144794 5.114455 4.980990 4.986983 37 Br 4.162830 3.175511 2.379680 2.646572 3.039688 16 17 18 19 20 16 H 0.000000 17 H 1.775887 0.000000 18 H 1.772086 1.775445 0.000000 19 H 3.852957 4.259053 3.847744 0.000000 20 H 4.694711 5.831065 4.666045 2.922765 0.000000 21 H 5.427610 6.098339 5.000903 2.536186 1.760031 22 H 2.805633 3.933451 3.408558 1.820891 2.438906 23 O 3.717463 5.126823 4.637079 2.977362 2.549376 24 C 3.673111 5.306178 4.936279 4.194487 3.594929 25 C 3.324476 5.093739 4.410814 4.797193 3.727012 26 H 3.889257 5.650295 5.103292 5.843741 4.784464 27 H 2.332612 4.091666 3.368911 4.432524 3.785705 28 H 4.010343 5.724822 4.738542 4.950871 3.217098 29 C 5.208812 6.852537 6.448658 5.348500 4.284935 30 H 5.756585 7.274722 7.029243 5.391747 4.670761 31 H 5.619041 7.306788 6.980316 6.312999 5.249060 32 H 5.698983 7.364049 6.710853 5.508940 3.869945 33 C 3.451111 4.896706 5.058657 4.603850 4.863188 34 H 4.188721 5.420053 5.741943 4.621754 5.204403 35 H 2.511040 3.838758 4.191198 4.217897 4.921916 36 H 4.002947 5.466215 5.694724 5.680281 5.749518 37 Br 4.081219 3.043258 3.192871 3.293689 5.602978 21 22 23 24 25 21 H 0.000000 22 H 3.195391 0.000000 23 O 3.780408 1.466589 0.000000 24 C 5.039805 2.462907 1.385107 0.000000 25 C 5.316296 2.996039 2.439293 1.552099 0.000000 26 H 6.405361 4.029289 3.395607 2.224189 1.099531 27 H 5.174489 2.723103 2.741415 2.190991 1.097387 28 H 4.919255 3.280875 2.687034 2.183085 1.097283 29 C 5.812441 3.779556 2.382836 1.551429 2.511384 30 H 5.998964 4.053905 2.634061 2.182895 3.474144 31 H 6.837792 4.654781 3.354585 2.224001 2.777688 32 H 5.473539 4.030396 2.644066 2.182505 2.754462 33 C 6.072488 3.039336 2.426737 1.552847 2.520774 34 H 6.241288 3.345768 2.664879 2.182777 3.480404 35 H 5.958274 2.769761 2.728737 2.190435 2.765598 36 H 7.071014 4.063915 3.387791 2.227127 2.798265 37 Br 4.948129 4.315329 5.764633 6.596025 6.734726 26 27 28 29 30 26 H 0.000000 27 H 1.775008 0.000000 28 H 1.779186 1.771119 0.000000 29 C 2.766841 3.478414 2.765229 0.000000 30 H 3.783595 4.332517 3.767893 1.097281 0.000000 31 H 2.578914 3.787952 3.138842 1.099588 1.780075 32 H 3.106656 3.768739 2.553435 1.097524 1.771966 33 C 2.794902 2.767109 3.481103 2.517213 2.765758 34 H 3.808872 3.769947 4.328620 2.774032 2.569638 35 H 3.138284 2.557994 3.769290 3.482162 3.779006 36 H 2.622925 3.142049 3.812102 2.774726 3.119337 37 Br 7.615002 5.900355 7.052072 8.038563 8.234729 31 32 33 34 35 31 H 0.000000 32 H 1.780161 0.000000 33 C 2.781388 3.478525 0.000000 34 H 3.145268 3.777062 1.097416 0.000000 35 H 3.790493 4.333454 1.097687 1.771446 0.000000 36 H 2.585659 3.789632 1.099633 1.779562 1.775330 37 Br 8.812502 8.337477 6.546921 6.738987 5.680607 36 37 36 H 0.000000 37 Br 7.442771 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552789 2.328765 -0.314230 2 6 0 -0.706430 3.598520 0.531265 3 6 0 -1.620725 4.647428 -0.111238 4 1 0 -1.716766 5.539795 0.518965 5 1 0 -1.231066 4.968015 -1.085722 6 1 0 -2.627977 4.244740 -0.276051 7 1 0 -1.102461 3.328470 1.521244 8 1 0 0.284734 4.040099 0.712311 9 6 0 0.372376 1.279002 0.315625 10 1 0 1.390068 1.687609 0.423537 11 1 0 0.016176 1.062398 1.333153 12 6 0 0.427859 -0.011191 -0.505240 13 6 0 1.265595 -1.088822 -0.041914 14 1 0 1.391639 -1.900783 -0.754506 15 6 0 1.219702 -1.547074 1.394014 16 1 0 0.222763 -1.969291 1.591211 17 1 0 1.963276 -2.321980 1.592097 18 1 0 1.377656 -0.722802 2.093978 19 1 0 0.624853 0.206256 -1.563245 20 1 0 -1.530411 1.859457 -0.484211 21 1 0 -0.164101 2.603015 -1.307634 22 1 0 -0.745375 -0.448455 -0.558520 23 8 0 -2.168263 -0.575165 -0.890510 24 6 0 -2.970735 -1.415984 -0.137130 25 6 0 -2.961533 -1.040347 1.368799 26 1 0 -3.636104 -1.666473 1.970370 27 1 0 -1.950350 -1.143417 1.782496 28 1 0 -3.265563 0.006725 1.492237 29 6 0 -4.428260 -1.292411 -0.654126 30 1 0 -4.468776 -1.554904 -1.718776 31 1 0 -5.131678 -1.941249 -0.112549 32 1 0 -4.771106 -0.254678 -0.553499 33 6 0 -2.524865 -2.896580 -0.279843 34 1 0 -2.513766 -3.178999 -1.340238 35 1 0 -1.506637 -3.026515 0.109058 36 1 0 -3.181042 -3.598145 0.255349 37 35 0 3.557056 -0.473869 -0.226082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014793 0.2633851 0.1871729 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.5737450086 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000092 0.000018 -0.000450 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= 20798067. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2613. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2633 2408. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2628. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2618 2502. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -3080.64350018 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0068 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 0.000012149 -0.000012206 0.000000591 2 6 -0.000006043 -0.000020993 -0.000005962 3 6 0.000003028 -0.000014040 -0.000004706 4 1 0.000004518 -0.000011532 -0.000007390 5 1 0.000002385 -0.000003649 -0.000012280 6 1 0.000002465 -0.000004910 -0.000003548 7 1 0.000015147 0.000001762 -0.000008107 8 1 -0.000006494 0.000003277 0.000002689 9 6 0.000010936 -0.000022870 -0.000003347 10 1 0.000001229 -0.000001905 -0.000001393 11 1 -0.000010325 -0.000007589 0.000000737 12 6 -0.000044611 0.000100786 0.000029062 13 6 -0.000230266 0.000112113 0.000159195 14 1 -0.000012724 0.000019981 0.000006420 15 6 0.000269638 -0.000129272 -0.000150636 16 1 0.000006476 0.000002493 0.000009579 17 1 0.000005022 -0.000018788 0.000006239 18 1 -0.000040345 0.000010634 0.000000613 19 1 -0.000001556 -0.000009924 0.000010189 20 1 -0.000007834 -0.000017636 -0.000000005 21 1 0.000006304 0.000005581 -0.000014369 22 1 0.000051638 0.000010697 -0.000049862 23 8 -0.000013363 -0.000036209 -0.000008778 24 6 -0.000016796 0.000020593 0.000044655 25 6 0.000000860 0.000021722 0.000004137 26 1 0.000003732 0.000000618 0.000007878 27 1 -0.000006008 -0.000004794 0.000004699 28 1 -0.000017731 0.000018717 -0.000012824 29 6 0.000013234 -0.000013319 -0.000010952 30 1 0.000000783 0.000002618 0.000001330 31 1 0.000000380 0.000001691 0.000005253 32 1 -0.000001525 -0.000000044 0.000000639 33 6 0.000027456 0.000007256 -0.000012256 34 1 -0.000001085 0.000020154 0.000002776 35 1 0.000000887 -0.000005712 -0.000003056 36 1 -0.000024327 0.000001131 0.000030040 37 35 0.000002765 -0.000026433 -0.000017250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269638 RMS 0.000046292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290635 RMS 0.000025884 Search for a saddle point. Step number 100 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 85 86 88 89 90 91 93 94 95 96 97 98 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 --- -0.02703 0.00008 0.00179 0.00256 0.00281 Eigenvalues --- 0.00306 0.00368 0.00417 0.00562 0.00827 Eigenvalues --- 0.00890 0.01504 0.02246 0.02329 0.02901 Eigenvalues --- 0.03403 0.03451 0.03661 0.03891 0.03999 Eigenvalues --- 0.04029 0.04168 0.04213 0.04494 0.04592 Eigenvalues --- 0.04603 0.04616 0.04718 0.04726 0.04846 Eigenvalues --- 0.04903 0.04948 0.04999 0.05639 0.06087 Eigenvalues --- 0.06439 0.06647 0.07054 0.07153 0.07485 Eigenvalues --- 0.07631 0.07742 0.07881 0.08843 0.09906 Eigenvalues --- 0.10235 0.11468 0.11780 0.11799 0.12005 Eigenvalues --- 0.12203 0.12350 0.12495 0.12712 0.12943 Eigenvalues --- 0.13396 0.13626 0.13679 0.14358 0.14511 Eigenvalues --- 0.14603 0.14912 0.16134 0.16443 0.17360 Eigenvalues --- 0.17741 0.18195 0.19009 0.20304 0.22256 Eigenvalues --- 0.23063 0.24377 0.24690 0.25784 0.27931 Eigenvalues --- 0.28474 0.29608 0.31445 0.31952 0.32310 Eigenvalues --- 0.32404 0.32489 0.32697 0.32776 0.32906 Eigenvalues --- 0.33033 0.33066 0.33220 0.33282 0.33333 Eigenvalues --- 0.33456 0.33565 0.33620 0.33694 0.33903 Eigenvalues --- 0.33953 0.34042 0.34117 0.34318 0.34336 Eigenvalues --- 0.34484 0.38048 0.43666 0.57487 1.32349 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A71 D38 1 -0.69355 0.39693 0.39656 -0.11229 -0.10939 D40 R14 A36 D53 R23 1 0.10906 -0.10502 -0.10248 -0.10151 0.09650 RFO step: Lambda0=2.536710226D-09 Lambda=-1.98437387D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02320695 RMS(Int)= 0.00022466 Iteration 2 RMS(Cart)= 0.00031822 RMS(Int)= 0.00001176 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89735 0.00000 0.00000 -0.00021 -0.00021 2.89714 R2 2.89976 0.00001 0.00000 -0.00007 -0.00007 2.89969 R3 2.07430 -0.00002 0.00000 -0.00021 -0.00021 2.07409 R4 2.08140 0.00000 0.00000 0.00007 0.00007 2.08147 R5 2.89625 0.00000 0.00000 0.00017 0.00017 2.89642 R6 2.07855 -0.00000 0.00000 -0.00001 -0.00001 2.07854 R7 2.07885 -0.00000 0.00000 -0.00007 -0.00007 2.07878 R8 2.07242 -0.00000 0.00000 -0.00003 -0.00003 2.07239 R9 2.07373 0.00000 0.00000 0.00005 0.00005 2.07378 R10 2.07343 0.00000 0.00000 -0.00003 -0.00003 2.07340 R11 2.08239 0.00000 0.00000 0.00006 0.00006 2.08245 R12 2.07797 0.00000 0.00000 -0.00006 -0.00006 2.07791 R13 2.89165 0.00001 0.00000 0.00030 0.00030 2.89195 R14 2.72393 -0.00001 0.00000 0.00004 0.00004 2.72398 R15 2.07480 0.00000 0.00000 0.00007 0.00007 2.07487 R16 2.36821 0.00003 0.00000 0.00170 0.00170 2.36991 R17 2.05534 -0.00001 0.00000 -0.00000 -0.00000 2.05533 R18 2.84966 -0.00029 0.00000 -0.00219 -0.00221 2.84745 R19 4.49694 0.00002 0.00000 0.00385 0.00388 4.50082 R20 2.07959 0.00000 0.00000 -0.00002 -0.00002 2.07958 R21 2.06371 -0.00000 0.00000 -0.00009 -0.00009 2.06362 R22 2.06519 -0.00001 0.00000 0.00006 0.00009 2.06528 R23 6.03365 -0.00001 0.00000 0.03963 0.03961 6.07326 R24 2.77145 -0.00002 0.00000 -0.00081 -0.00081 2.77064 R25 2.61747 0.00004 0.00000 0.00103 0.00103 2.61850 R26 2.93304 0.00001 0.00000 -0.00008 -0.00008 2.93296 R27 2.93178 0.00001 0.00000 -0.00018 -0.00018 2.93160 R28 2.93446 -0.00000 0.00000 -0.00006 -0.00006 2.93439 R29 2.07781 -0.00000 0.00000 -0.00010 -0.00010 2.07771 R30 2.07376 0.00001 0.00000 -0.00004 -0.00004 2.07372 R31 2.07356 -0.00003 0.00000 -0.00052 -0.00052 2.07305 R32 2.07356 0.00000 0.00000 0.00004 0.00004 2.07360 R33 2.07792 -0.00000 0.00000 0.00002 0.00002 2.07795 R34 2.07402 -0.00000 0.00000 -0.00017 -0.00017 2.07385 R35 2.07382 -0.00000 0.00000 -0.00011 -0.00011 2.07370 R36 2.07433 0.00000 0.00000 0.00010 0.00010 2.07443 R37 2.07800 -0.00000 0.00000 -0.00003 -0.00003 2.07797 A1 1.98299 0.00001 0.00000 0.00128 0.00128 1.98428 A2 1.92861 -0.00000 0.00000 0.00134 0.00134 1.92995 A3 1.90342 0.00000 0.00000 -0.00091 -0.00091 1.90250 A4 1.88394 0.00000 0.00000 0.00022 0.00022 1.88415 A5 1.90475 -0.00001 0.00000 -0.00155 -0.00155 1.90320 A6 1.85573 -0.00000 0.00000 -0.00051 -0.00051 1.85521 A7 1.97728 -0.00001 0.00000 -0.00076 -0.00076 1.97652 A8 1.90613 0.00000 0.00000 0.00093 0.00093 1.90706 A9 1.91017 0.00000 0.00000 -0.00025 -0.00025 1.90992 A10 1.90768 0.00000 0.00000 0.00037 0.00037 1.90806 A11 1.90897 0.00000 0.00000 -0.00027 -0.00027 1.90870 A12 1.84921 -0.00000 0.00000 0.00003 0.00003 1.84924 A13 1.94790 0.00000 0.00000 0.00020 0.00020 1.94809 A14 1.93947 0.00000 0.00000 -0.00005 -0.00005 1.93942 A15 1.93846 -0.00000 0.00000 -0.00011 -0.00011 1.93835 A16 1.87935 -0.00000 0.00000 -0.00010 -0.00010 1.87924 A17 1.88027 -0.00000 0.00000 0.00020 0.00020 1.88047 A18 1.87528 -0.00000 0.00000 -0.00013 -0.00013 1.87515 A19 1.92126 -0.00001 0.00000 -0.00047 -0.00047 1.92079 A20 1.89576 0.00002 0.00000 0.00164 0.00164 1.89741 A21 1.95895 -0.00001 0.00000 -0.00117 -0.00117 1.95778 A22 1.85624 -0.00000 0.00000 -0.00033 -0.00033 1.85591 A23 1.90889 0.00000 0.00000 -0.00088 -0.00088 1.90801 A24 1.91990 -0.00000 0.00000 0.00128 0.00128 1.92118 A25 2.07030 0.00001 0.00000 0.00107 0.00107 2.07137 A26 1.93526 -0.00003 0.00000 -0.00248 -0.00248 1.93279 A27 1.85777 0.00004 0.00000 0.00152 0.00152 1.85929 A28 1.93214 0.00000 0.00000 -0.00054 -0.00054 1.93159 A29 1.87225 -0.00003 0.00000 -0.00026 -0.00026 1.87198 A30 1.76818 -0.00000 0.00000 0.00092 0.00092 1.76910 A31 1.99860 0.00002 0.00000 -0.00077 -0.00077 1.99783 A32 2.11247 -0.00002 0.00000 0.00114 0.00110 2.11358 A33 1.91938 -0.00002 0.00000 0.00045 0.00047 1.91985 A34 1.98290 -0.00001 0.00000 -0.00154 -0.00151 1.98139 A35 1.60142 -0.00001 0.00000 -0.00127 -0.00127 1.60015 A36 1.75334 0.00005 0.00000 0.00210 0.00209 1.75542 A37 1.89104 -0.00001 0.00000 -0.00123 -0.00120 1.88984 A38 1.94725 -0.00002 0.00000 0.00014 0.00012 1.94737 A39 1.95659 0.00005 0.00000 0.00273 0.00272 1.95930 A40 1.88818 0.00002 0.00000 -0.00080 -0.00080 1.88738 A41 1.88130 -0.00001 0.00000 -0.00122 -0.00123 1.88007 A42 1.89716 -0.00002 0.00000 0.00020 0.00022 1.89738 A43 1.25776 -0.00002 0.00000 -0.01486 -0.01486 1.24290 A44 2.08451 -0.00001 0.00000 -0.00158 -0.00158 2.08293 A45 1.95777 0.00003 0.00000 0.00076 0.00076 1.95852 A46 1.89092 -0.00002 0.00000 -0.00087 -0.00087 1.89005 A47 1.94170 -0.00001 0.00000 0.00065 0.00065 1.94235 A48 1.88559 0.00001 0.00000 0.00034 0.00034 1.88593 A49 1.89465 -0.00003 0.00000 -0.00137 -0.00137 1.89328 A50 1.89133 0.00001 0.00000 0.00050 0.00050 1.89183 A51 1.97076 -0.00000 0.00000 -0.00004 -0.00004 1.97073 A52 1.92677 -0.00000 0.00000 -0.00076 -0.00076 1.92601 A53 1.91606 0.00001 0.00000 0.00118 0.00118 1.91724 A54 1.88134 0.00000 0.00000 0.00062 0.00062 1.88196 A55 1.88794 -0.00001 0.00000 -0.00048 -0.00048 1.88746 A56 1.87814 -0.00000 0.00000 -0.00056 -0.00056 1.87758 A57 1.91661 0.00000 0.00000 0.00109 0.00109 1.91770 A58 1.97128 0.00000 0.00000 -0.00000 -0.00000 1.97128 A59 1.91583 -0.00000 0.00000 -0.00129 -0.00129 1.91455 A60 1.88925 -0.00000 0.00000 -0.00013 -0.00014 1.88912 A61 1.87928 -0.00000 0.00000 0.00035 0.00035 1.87963 A62 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A63 1.91461 0.00001 0.00000 0.00071 0.00071 1.91532 A64 1.92479 -0.00000 0.00000 0.00039 0.00039 1.92518 A65 1.97387 -0.00000 0.00000 -0.00056 -0.00056 1.97330 A66 1.87811 -0.00000 0.00000 -0.00035 -0.00035 1.87776 A67 1.88823 0.00000 0.00000 0.00035 0.00035 1.88858 A68 1.88134 -0.00001 0.00000 -0.00054 -0.00054 1.88079 A69 0.74710 -0.00004 0.00000 -0.00551 -0.00552 0.74158 A70 2.89277 0.00003 0.00000 -0.00169 -0.00168 2.89108 A71 2.93355 0.00007 0.00000 0.00592 0.00591 2.93946 D1 3.13157 -0.00001 0.00000 0.02260 0.02260 -3.12901 D2 -1.02090 -0.00001 0.00000 0.02324 0.02324 -0.99766 D3 0.99625 -0.00001 0.00000 0.02366 0.02366 1.01991 D4 -1.03112 -0.00000 0.00000 0.02479 0.02479 -1.00633 D5 1.09959 -0.00000 0.00000 0.02542 0.02542 1.12502 D6 3.11674 -0.00000 0.00000 0.02584 0.02584 -3.14060 D7 1.00271 -0.00001 0.00000 0.02439 0.02439 1.02710 D8 3.13343 -0.00001 0.00000 0.02503 0.02503 -3.12473 D9 -1.13261 -0.00001 0.00000 0.02545 0.02545 -1.10716 D10 -1.07935 -0.00000 0.00000 0.01305 0.01305 -1.06630 D11 0.94652 -0.00000 0.00000 0.01333 0.01333 0.95985 D12 3.07323 0.00001 0.00000 0.01532 0.01532 3.08855 D13 3.05861 -0.00001 0.00000 0.01032 0.01032 3.06893 D14 -1.19871 -0.00001 0.00000 0.01060 0.01060 -1.18811 D15 0.92801 0.00000 0.00000 0.01259 0.01258 0.94059 D16 1.04876 -0.00000 0.00000 0.01162 0.01162 1.06038 D17 3.07464 -0.00000 0.00000 0.01190 0.01190 3.08653 D18 -1.08184 0.00001 0.00000 0.01388 0.01388 -1.06795 D19 3.13447 0.00000 0.00000 0.00106 0.00106 3.13554 D20 -1.05066 0.00000 0.00000 0.00103 0.00103 -1.04963 D21 1.03593 0.00000 0.00000 0.00076 0.00076 1.03669 D22 1.00463 0.00000 0.00000 0.00011 0.00011 1.00474 D23 3.10268 0.00000 0.00000 0.00008 0.00008 3.10276 D24 -1.09392 0.00000 0.00000 -0.00019 -0.00019 -1.09411 D25 -1.01272 0.00000 0.00000 0.00002 0.00002 -1.01271 D26 1.08533 0.00000 0.00000 -0.00002 -0.00002 1.08531 D27 -3.11127 0.00000 0.00000 -0.00029 -0.00029 -3.11155 D28 3.13412 -0.00003 0.00000 0.00212 0.00212 3.13624 D29 0.86983 -0.00002 0.00000 0.00446 0.00446 0.87429 D30 -1.03879 -0.00002 0.00000 0.00373 0.00373 -1.03506 D31 0.99649 -0.00001 0.00000 0.00414 0.00414 1.00063 D32 -1.26779 0.00000 0.00000 0.00647 0.00647 -1.26132 D33 3.10677 -0.00000 0.00000 0.00575 0.00575 3.11252 D34 -1.03618 -0.00001 0.00000 0.00432 0.00432 -1.03186 D35 2.98272 0.00001 0.00000 0.00665 0.00665 2.98937 D36 1.07410 -0.00000 0.00000 0.00592 0.00592 1.08002 D37 -2.96575 0.00002 0.00000 0.00372 0.00372 -2.96203 D38 0.83890 0.00005 0.00000 0.00614 0.00613 0.84503 D39 -1.19205 0.00000 0.00000 0.00209 0.00210 -1.18995 D40 -0.70003 -0.00001 0.00000 0.00050 0.00051 -0.69953 D41 3.10462 0.00001 0.00000 0.00292 0.00292 3.10753 D42 1.07366 -0.00003 0.00000 -0.00112 -0.00112 1.07255 D43 1.21455 -0.00003 0.00000 0.00119 0.00119 1.21574 D44 -1.26398 0.00000 0.00000 0.00361 0.00360 -1.26039 D45 2.98825 -0.00004 0.00000 -0.00044 -0.00043 2.98781 D46 -1.65556 -0.00004 0.00000 -0.02303 -0.02303 -1.67859 D47 0.64080 -0.00003 0.00000 -0.02292 -0.02293 0.61787 D48 2.66302 -0.00002 0.00000 -0.02139 -0.02139 2.64164 D49 1.13357 -0.00001 0.00000 0.01868 0.01869 1.15226 D50 -3.07285 -0.00001 0.00000 0.01701 0.01702 -3.05583 D51 -0.94033 -0.00002 0.00000 0.01934 0.01935 -0.92098 D52 -1.35041 0.00001 0.00000 0.02083 0.02083 -1.32958 D53 0.72636 0.00001 0.00000 0.01915 0.01916 0.74552 D54 2.85888 -0.00000 0.00000 0.02149 0.02150 2.88038 D55 -3.03614 0.00000 0.00000 0.02164 0.02165 -3.01448 D56 -0.95936 0.00000 0.00000 0.01996 0.01998 -0.93938 D57 1.17315 -0.00001 0.00000 0.02229 0.02232 1.19547 D58 1.80103 -0.00001 0.00000 -0.00077 -0.00073 1.80030 D59 -2.44150 -0.00000 0.00000 -0.00205 -0.00200 -2.44351 D60 -0.44480 -0.00001 0.00000 -0.00365 -0.00358 -0.44837 D61 -0.78986 -0.00000 0.00000 -0.00815 -0.00808 -0.79795 D62 -2.86949 -0.00001 0.00000 -0.00747 -0.00742 -2.87691 D63 1.37094 -0.00001 0.00000 -0.00597 -0.00593 1.36501 D64 0.66071 -0.00006 0.00000 0.00877 0.00878 0.66949 D65 1.00591 -0.00003 0.00000 0.00002 0.00002 1.00593 D66 3.08575 -0.00001 0.00000 0.00033 0.00033 3.08608 D67 -1.12018 -0.00002 0.00000 0.00078 0.00078 -1.11940 D68 3.08831 0.00000 0.00000 0.01510 0.01510 3.10341 D69 -1.08757 0.00000 0.00000 0.01533 0.01533 -1.07224 D70 0.98016 0.00001 0.00000 0.01490 0.01490 0.99506 D71 1.00534 0.00000 0.00000 0.01550 0.01550 1.02084 D72 3.11265 -0.00000 0.00000 0.01573 0.01573 3.12838 D73 -1.10281 0.00001 0.00000 0.01530 0.01530 -1.08750 D74 -1.04213 -0.00000 0.00000 0.01546 0.01546 -1.02666 D75 1.06518 -0.00000 0.00000 0.01569 0.01569 1.08087 D76 3.13291 0.00000 0.00000 0.01527 0.01527 -3.13501 D77 1.01944 -0.00002 0.00000 0.01249 0.01249 1.03192 D78 3.12999 -0.00002 0.00000 0.01308 0.01308 -3.14011 D79 -1.04340 -0.00002 0.00000 0.01218 0.01218 -1.03123 D80 -3.13897 0.00002 0.00000 0.01309 0.01309 -3.12588 D81 -1.02841 0.00002 0.00000 0.01369 0.01369 -1.01472 D82 1.08138 0.00002 0.00000 0.01278 0.01278 1.09416 D83 -1.08935 -0.00000 0.00000 0.01192 0.01192 -1.07744 D84 1.02121 -0.00000 0.00000 0.01251 0.01251 1.03372 D85 3.13100 -0.00000 0.00000 0.01161 0.01161 -3.14058 D86 -0.96812 0.00000 0.00000 0.00343 0.00343 -0.96469 D87 1.09747 0.00000 0.00000 0.00367 0.00367 1.10114 D88 -3.07770 -0.00001 0.00000 0.00286 0.00286 -3.07484 D89 -3.13049 -0.00002 0.00000 0.00299 0.00299 -3.12750 D90 -1.06490 -0.00002 0.00000 0.00323 0.00323 -1.06167 D91 1.04312 -0.00002 0.00000 0.00242 0.00242 1.04554 D92 1.10889 -0.00002 0.00000 0.00306 0.00306 1.11196 D93 -3.10870 -0.00002 0.00000 0.00330 0.00330 -3.10539 D94 -1.00068 -0.00003 0.00000 0.00250 0.00250 -0.99819 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.103826 0.001800 NO RMS Displacement 0.023203 0.001200 NO Predicted change in Energy=-1.009544D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227766 -0.104869 -0.229880 2 6 0 0.641413 -0.183129 1.244290 3 6 0 2.160685 -0.198736 1.446286 4 1 0 2.426464 -0.248865 2.509075 5 1 0 2.617030 -1.063242 0.947624 6 1 0 2.623298 0.704033 1.028155 7 1 0 0.210721 0.670569 1.787902 8 1 0 0.203681 -1.083642 1.699881 9 6 0 -1.291434 -0.070983 -0.442985 10 1 0 -1.749480 -0.990713 -0.044655 11 1 0 -1.711039 0.761242 0.140467 12 6 0 -1.664277 0.081984 -1.919321 13 6 0 -3.059322 0.123046 -2.279864 14 1 0 -3.250590 0.055794 -3.348436 15 6 0 -4.025384 1.021015 -1.551277 16 1 0 -3.749373 2.065823 -1.759161 17 1 0 -5.051638 0.866446 -1.891020 18 1 0 -3.988952 0.876443 -0.468594 19 1 0 -1.126445 -0.651629 -2.534219 20 1 0 0.655878 0.787738 -0.703814 21 1 0 0.646757 -0.970754 -0.766456 22 1 0 -1.147703 1.156512 -2.308303 23 8 0 -0.153111 2.162851 -2.692615 24 6 0 -0.529141 3.494264 -2.769915 25 6 0 -1.106941 4.019664 -1.428653 26 1 0 -1.373630 5.085664 -1.465749 27 1 0 -2.008537 3.457097 -1.155047 28 1 0 -0.372405 3.879020 -0.626091 29 6 0 0.727610 4.335930 -3.114610 30 1 0 1.152082 3.998994 -4.068743 31 1 0 0.514607 5.411814 -3.193517 32 1 0 1.492178 4.193077 -2.340407 33 6 0 -1.588572 3.717164 -3.883086 34 1 0 -1.206241 3.339072 -4.839673 35 1 0 -2.507421 3.163240 -3.650891 36 1 0 -1.858786 4.774868 -4.014996 37 35 0 -4.062947 -2.002397 -1.895310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533103 0.000000 3 C 2.560179 1.532720 0.000000 4 H 3.515235 2.188700 1.096663 0.000000 5 H 2.830826 2.183041 1.097399 1.771342 0.000000 6 H 2.824101 2.182118 1.097196 1.771971 1.769120 7 H 2.161722 1.099914 2.162117 2.504988 3.082611 8 H 2.163920 1.100044 2.162691 2.508468 2.527956 9 C 1.534448 2.568145 3.937358 4.750690 4.265496 10 H 2.174518 2.833715 4.259052 4.950796 4.478424 11 H 2.155521 2.764831 4.197257 4.873351 4.765755 12 C 2.543413 3.923636 5.102592 6.037740 5.278305 13 C 3.880635 5.119457 6.421542 7.291509 6.636635 14 H 4.674416 6.024774 7.234365 8.162854 7.357808 15 C 4.593799 5.571728 6.981449 7.728221 7.396641 16 H 4.782075 5.775596 7.094498 7.855990 7.592682 17 H 5.619159 6.583510 8.018093 8.747957 8.401789 18 H 4.335974 5.049450 6.529993 7.161731 7.029015 19 H 2.728152 4.197850 5.182157 6.182248 5.128963 20 H 1.097561 2.176672 2.803660 3.812109 3.162198 21 H 1.101464 2.159509 2.790021 3.797049 2.613159 22 H 2.793357 4.197200 5.184503 6.160916 5.449916 23 O 3.369375 4.651248 5.297287 6.287142 5.597562 24 C 4.469725 5.568415 6.216893 7.114375 6.670033 25 C 4.497808 5.278715 6.061152 6.797867 6.734285 26 H 5.570770 6.258186 6.992583 7.661406 7.717434 27 H 4.306343 5.101989 6.124905 6.843184 6.800776 28 H 4.048279 4.585543 5.228708 5.890871 5.986589 29 C 5.319042 6.279278 6.589285 7.451998 7.015890 30 H 5.694991 6.780800 7.003839 7.933224 7.275730 31 H 6.268908 7.142380 7.464289 8.259420 7.968411 32 H 4.952313 5.720579 5.837291 6.642380 6.301216 33 C 5.590432 6.817265 7.602198 8.526993 7.992192 34 H 5.930202 7.268723 7.960249 8.948404 8.215265 35 H 5.464897 6.713876 7.686047 8.598305 8.078954 36 H 6.518638 7.648060 8.409429 9.282498 8.873785 37 Br 4.978402 5.941197 7.290614 8.036537 7.320272 6 7 8 9 10 6 H 0.000000 7 H 2.529598 0.000000 8 H 3.082458 1.756432 0.000000 9 C 4.253237 2.789843 2.802270 0.000000 10 H 4.810850 3.156028 2.620473 1.101987 0.000000 11 H 4.424674 2.532869 3.082453 1.099583 1.762128 12 C 5.240024 4.195897 4.236339 1.530353 2.161552 13 C 6.600962 5.247827 5.285986 2.556795 2.819983 14 H 7.353728 6.224194 6.222202 3.506567 3.776702 15 C 7.138552 5.405323 5.734509 3.145673 3.390679 16 H 7.087633 5.496430 6.124600 3.512794 4.035036 17 H 8.212953 6.423804 6.657010 4.136993 4.214540 18 H 6.781728 4.771940 5.111006 2.859174 2.946393 19 H 5.346859 4.713486 4.459088 2.176610 2.588644 20 H 2.622492 2.533879 3.079658 2.144168 3.063188 21 H 3.151548 3.067379 2.508361 2.161204 2.502667 22 H 5.055407 4.342851 4.786446 2.237591 3.177548 23 O 4.866285 4.736488 5.473667 3.368476 4.416452 24 C 5.669973 5.412425 6.439978 4.325122 5.388069 25 C 5.562733 4.826894 6.127739 4.211766 5.237575 26 H 6.433792 5.708720 7.111221 5.257739 6.251651 27 H 5.813744 4.620692 5.801967 3.669961 4.591633 28 H 4.668116 4.057284 5.510901 4.059638 5.093987 29 C 5.826389 6.143018 7.268121 5.534889 6.628252 30 H 6.244967 6.801828 7.746591 5.973408 7.036300 31 H 6.665755 6.883770 8.138363 6.394394 7.485571 32 H 4.979966 5.576122 6.769631 5.434235 6.530735 33 C 7.137163 6.684258 7.578220 5.125685 6.076475 34 H 7.486000 7.283780 8.019603 5.564764 6.483390 35 H 7.366508 6.571315 7.349614 4.714816 5.552904 36 H 7.879984 7.402821 8.440126 6.046770 7.001249 37 Br 7.783141 6.242999 5.654522 3.677077 3.130584 11 12 13 14 15 11 H 0.000000 12 C 2.169402 0.000000 13 C 2.843091 1.441467 0.000000 14 H 3.878185 2.135286 1.087636 0.000000 15 C 2.878485 2.567501 1.506806 2.182141 0.000000 16 H 3.076577 2.882515 2.126426 2.610517 1.100465 17 H 3.911216 3.477125 2.161751 2.454587 1.092022 18 H 2.360745 2.853048 2.170833 3.084174 1.092900 19 H 3.080893 1.097976 2.097816 2.382307 3.488232 20 H 2.513127 2.712685 4.090044 4.773914 4.763069 21 H 3.062926 2.788948 4.149918 4.786411 5.139260 22 H 2.543632 1.254100 2.173280 2.591445 2.978674 23 O 3.523918 2.685445 3.574525 3.803178 4.195348 24 C 4.163726 3.695362 4.243475 4.423126 4.452612 25 C 3.666659 4.007082 4.440719 4.898271 4.186197 26 H 4.625409 5.032596 5.303954 5.689208 4.853915 27 H 3.005744 3.477645 3.672229 4.233499 3.187345 28 H 3.478518 4.214126 4.905286 5.505648 4.729526 29 C 5.414881 5.024530 5.725910 5.848103 6.001969 30 H 6.033071 5.281558 5.996581 5.954089 6.481678 31 H 6.139769 5.897304 6.448162 6.548866 6.525917 32 H 5.309692 5.200155 6.106142 6.373938 6.413128 33 C 4.994142 4.132389 4.201322 4.056326 4.317940 34 H 5.630437 4.398509 4.508809 4.145246 4.912689 35 H 4.558313 3.633644 3.380398 3.209361 3.361803 36 H 5.779178 5.143234 5.107977 4.964985 4.985527 37 Br 4.160957 3.177867 2.381733 2.647197 3.043155 16 17 18 19 20 16 H 0.000000 17 H 1.775327 0.000000 18 H 1.771323 1.775583 0.000000 19 H 3.855517 4.257393 3.846525 0.000000 20 H 4.706749 5.830213 4.651627 2.932377 0.000000 21 H 5.434355 6.091933 4.999065 2.524098 1.759631 22 H 2.810176 3.936873 3.396419 1.822324 2.441984 23 O 3.716698 5.130184 4.616794 2.982242 2.549653 24 C 3.664963 5.303854 4.911146 4.195325 3.605319 25 C 3.302904 5.071213 4.371217 4.800379 3.752102 26 H 3.853529 5.613413 5.054876 5.841170 4.813690 27 H 2.308919 4.063692 3.324611 4.422876 3.798446 28 H 3.996929 5.707089 4.703157 4.973561 3.258746 29 C 5.199423 6.850854 6.419923 5.352580 4.290309 30 H 5.752875 7.282958 7.010108 5.401364 4.677727 31 H 5.606652 7.303421 6.948153 6.316095 5.253632 32 H 5.686555 7.354587 6.674319 5.510529 3.869647 33 C 3.450658 4.907927 5.048789 4.595580 4.871022 34 H 4.192641 5.440176 5.737103 4.609466 5.204049 35 H 2.515036 3.852979 4.189437 4.208002 4.933025 36 H 4.000254 5.475522 5.684390 5.672380 5.760613 37 Br 4.082558 3.034434 3.213831 3.294818 5.609975 21 22 23 24 25 21 H 0.000000 22 H 3.181610 0.000000 23 O 3.764221 1.466161 0.000000 24 C 5.033187 2.461867 1.385653 0.000000 25 C 5.330876 2.995511 2.440317 1.552057 0.000000 26 H 6.422708 4.024820 3.396719 2.224087 1.099479 27 H 5.177591 2.713619 2.735286 2.190386 1.097368 28 H 4.957691 3.292867 2.695152 2.183708 1.097010 29 C 5.803556 3.778310 2.382440 1.551335 2.511584 30 H 5.988226 4.058061 2.639825 2.183625 3.474722 31 H 6.829733 4.653436 3.354476 2.223926 2.771686 32 H 5.464175 4.023771 2.636825 2.181410 2.759853 33 C 6.056951 3.038296 2.427685 1.552813 2.519468 34 H 6.212834 3.342877 2.665040 2.183220 3.479673 35 H 5.946319 2.770980 2.731638 2.190728 2.762815 36 H 7.059953 4.063366 3.388311 2.226686 2.797280 37 Br 4.951758 4.318323 5.768171 6.592875 6.724653 26 27 28 29 30 26 H 0.000000 27 H 1.775352 0.000000 28 H 1.778614 1.770520 0.000000 29 C 2.774176 3.478324 2.758900 0.000000 30 H 3.786245 4.332757 3.767002 1.097302 0.000000 31 H 2.580115 3.787153 3.118962 1.099601 1.780016 32 H 3.126435 3.768521 2.552290 1.097434 1.772140 33 C 2.786128 2.772400 3.480413 2.517564 2.761355 34 H 3.802889 3.772808 4.329099 2.776571 2.567394 35 H 3.123466 2.562123 3.770948 3.482560 3.776910 36 H 2.613547 3.152500 3.807434 2.773591 3.109694 37 Br 7.593258 5.880023 7.058476 8.038067 8.242392 31 32 33 34 35 31 H 0.000000 32 H 1.780101 0.000000 33 C 2.787599 3.478128 0.000000 34 H 3.157120 3.775861 1.097355 0.000000 35 H 3.794460 4.332982 1.097739 1.771212 0.000000 36 H 2.591047 3.791002 1.099616 1.779724 1.775006 37 Br 8.809646 8.333152 6.541189 6.735082 5.673229 36 37 36 H 0.000000 37 Br 7.435235 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548398 2.336413 -0.311030 2 6 0 -0.680719 3.617100 0.521278 3 6 0 -1.619865 4.652639 -0.107128 4 1 0 -1.699617 5.554152 0.512213 5 1 0 -1.263110 4.959930 -1.098381 6 1 0 -2.629995 4.243374 -0.233535 7 1 0 -1.043242 3.360202 1.527455 8 1 0 0.313679 4.065475 0.663506 9 6 0 0.376050 1.285336 0.317591 10 1 0 1.395484 1.691236 0.419447 11 1 0 0.024979 1.071485 1.337443 12 6 0 0.424696 -0.005655 -0.502747 13 6 0 1.258221 -1.087441 -0.041440 14 1 0 1.381363 -1.897708 -0.756462 15 6 0 1.208596 -1.551842 1.391157 16 1 0 0.216411 -1.989702 1.577895 17 1 0 1.961190 -2.317346 1.591451 18 1 0 1.347822 -0.729891 2.097870 19 1 0 0.623288 0.212886 -1.560269 20 1 0 -1.531454 1.873372 -0.465415 21 1 0 -0.168724 2.596583 -1.311721 22 1 0 -0.751018 -0.438749 -0.556517 23 8 0 -2.176032 -0.558366 -0.880019 24 6 0 -2.971485 -1.415476 -0.136613 25 6 0 -2.949936 -1.071581 1.376712 26 1 0 -3.607401 -1.720781 1.972643 27 1 0 -1.932062 -1.167415 1.775415 28 1 0 -3.268212 -0.032594 1.527170 29 6 0 -4.433070 -1.282125 -0.639234 30 1 0 -4.485371 -1.535024 -1.705714 31 1 0 -5.134072 -1.932637 -0.096507 32 1 0 -4.769949 -0.243863 -0.525714 33 6 0 -2.525866 -2.892598 -0.312009 34 1 0 -2.519809 -3.153837 -1.377798 35 1 0 -1.505697 -3.030539 0.069117 36 1 0 -3.179106 -3.604784 0.212608 37 35 0 3.554387 -0.482158 -0.225579 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4996307 0.2637605 0.1870587 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.2707515894 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001002 -0.000426 0.000801 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= 20734923. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 1333 1243. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1333 1243. Error on total polarization charges = 0.01012 SCF Done: E(RB3LYP) = -3080.64346396 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0068 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 -0.000081720 -0.000161529 -0.000010670 2 6 0.000033463 -0.000001191 0.000012314 3 6 -0.000009512 -0.000073215 -0.000005880 4 1 -0.000002234 -0.000015517 0.000001119 5 1 -0.000000629 0.000003345 -0.000010601 6 1 -0.000005404 0.000006025 0.000013410 7 1 0.000090362 0.000086735 -0.000045514 8 1 -0.000092426 0.000058260 0.000031763 9 6 -0.000025968 -0.000040173 -0.000053964 10 1 -0.000047941 0.000018720 -0.000035689 11 1 0.000111329 0.000048112 -0.000009225 12 6 -0.000143830 -0.000162719 0.000009843 13 6 0.000244167 0.000002875 -0.000136172 14 1 -0.000049101 -0.000060775 -0.000010311 15 6 -0.000161898 0.000193411 0.000122683 16 1 0.000005609 0.000027269 0.000004501 17 1 -0.000016276 0.000025555 -0.000018615 18 1 -0.000026028 -0.000200514 -0.000033190 19 1 -0.000011398 0.000094248 -0.000098611 20 1 -0.000102060 0.000267615 0.000040756 21 1 0.000115478 0.000078255 -0.000017714 22 1 0.000085510 0.000149482 0.000063966 23 8 -0.000353046 0.000089448 0.000040346 24 6 0.000009982 -0.000138185 -0.000047497 25 6 0.000090483 -0.000201691 0.000042087 26 1 0.000037743 0.000008540 -0.000011729 27 1 0.000003322 0.000114695 -0.000053695 28 1 0.000253747 -0.000206320 0.000218140 29 6 -0.000073881 0.000061919 0.000016065 30 1 0.000010326 -0.000040781 0.000039365 31 1 -0.000017225 -0.000003715 -0.000061778 32 1 -0.000003212 0.000022587 0.000008084 33 6 -0.000057540 -0.000074190 -0.000081451 34 1 0.000090805 0.000015267 -0.000040912 35 1 0.000018607 -0.000010282 0.000019635 36 1 -0.000000942 0.000000583 0.000006079 37 35 0.000081337 0.000017851 0.000093063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353046 RMS 0.000092192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650941 RMS 0.000136799 Search for a saddle point. Step number 101 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 20 22 23 24 27 29 31 32 33 34 35 36 38 39 42 43 45 47 48 49 50 51 52 54 55 58 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 85 86 88 89 90 91 93 94 95 96 97 98 99 100 101 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 --- -0.02709 0.00117 0.00222 0.00245 0.00259 Eigenvalues --- 0.00284 0.00335 0.00421 0.00551 0.00723 Eigenvalues --- 0.00818 0.01395 0.02165 0.02263 0.02899 Eigenvalues --- 0.03383 0.03433 0.03653 0.03869 0.03990 Eigenvalues --- 0.04027 0.04168 0.04202 0.04490 0.04592 Eigenvalues --- 0.04603 0.04618 0.04718 0.04725 0.04846 Eigenvalues --- 0.04905 0.04949 0.04995 0.05606 0.06099 Eigenvalues --- 0.06440 0.06623 0.07033 0.07153 0.07473 Eigenvalues --- 0.07629 0.07738 0.07893 0.08832 0.09902 Eigenvalues --- 0.10235 0.11431 0.11776 0.11798 0.12005 Eigenvalues --- 0.12204 0.12352 0.12495 0.12700 0.12934 Eigenvalues --- 0.13397 0.13624 0.13678 0.14359 0.14511 Eigenvalues --- 0.14605 0.14895 0.16134 0.16434 0.17338 Eigenvalues --- 0.17745 0.18239 0.18981 0.20307 0.22275 Eigenvalues --- 0.23068 0.24378 0.24689 0.25784 0.27930 Eigenvalues --- 0.28474 0.29611 0.31447 0.31951 0.32310 Eigenvalues --- 0.32399 0.32489 0.32697 0.32777 0.32905 Eigenvalues --- 0.33018 0.33062 0.33203 0.33278 0.33333 Eigenvalues --- 0.33455 0.33547 0.33618 0.33697 0.33888 Eigenvalues --- 0.33953 0.34043 0.34116 0.34315 0.34334 Eigenvalues --- 0.34484 0.38066 0.43649 0.57282 1.32270 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A71 D38 1 0.69231 -0.39588 -0.39541 0.11168 0.10978 R23 D40 R14 A36 D53 1 -0.10918 -0.10893 0.10475 0.10196 0.09421 RFO step: Lambda0=1.322553213D-06 Lambda=-6.61092618D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02178366 RMS(Int)= 0.00021772 Iteration 2 RMS(Cart)= 0.00030477 RMS(Int)= 0.00001252 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89714 0.00002 0.00000 0.00020 0.00020 2.89734 R2 2.89969 -0.00006 0.00000 0.00006 0.00006 2.89975 R3 2.07409 0.00016 0.00000 0.00021 0.00021 2.07430 R4 2.08147 -0.00001 0.00000 -0.00007 -0.00007 2.08140 R5 2.89642 -0.00002 0.00000 -0.00016 -0.00016 2.89626 R6 2.07854 0.00001 0.00000 0.00000 0.00000 2.07854 R7 2.07878 0.00000 0.00000 0.00006 0.00006 2.07884 R8 2.07239 0.00001 0.00000 0.00002 0.00002 2.07241 R9 2.07378 -0.00001 0.00000 -0.00004 -0.00004 2.07374 R10 2.07340 -0.00000 0.00000 0.00003 0.00003 2.07343 R11 2.08245 -0.00001 0.00000 -0.00006 -0.00006 2.08239 R12 2.07791 -0.00001 0.00000 0.00007 0.00007 2.07798 R13 2.89195 -0.00009 0.00000 -0.00028 -0.00028 2.89167 R14 2.72398 -0.00009 0.00000 -0.00012 -0.00012 2.72386 R15 2.07487 -0.00001 0.00000 -0.00008 -0.00008 2.07480 R16 2.36991 -0.00021 0.00000 -0.00155 -0.00155 2.36835 R17 2.05533 0.00002 0.00000 -0.00001 -0.00001 2.05532 R18 2.84745 0.00019 0.00000 0.00219 0.00217 2.84962 R19 4.50082 0.00001 0.00000 -0.00328 -0.00325 4.49757 R20 2.07958 0.00002 0.00000 -0.00001 -0.00001 2.07957 R21 2.06362 0.00002 0.00000 0.00009 0.00009 2.06371 R22 2.06528 0.00004 0.00000 -0.00013 -0.00010 2.06519 R23 6.07326 -0.00006 0.00000 -0.04079 -0.04081 6.03245 R24 2.77064 -0.00027 0.00000 0.00082 0.00082 2.77146 R25 2.61850 -0.00054 0.00000 -0.00088 -0.00088 2.61763 R26 2.93296 -0.00007 0.00000 0.00009 0.00009 2.93305 R27 2.93160 -0.00005 0.00000 0.00015 0.00015 2.93175 R28 2.93439 0.00003 0.00000 0.00006 0.00006 2.93445 R29 2.07771 0.00000 0.00000 0.00008 0.00008 2.07780 R30 2.07372 -0.00007 0.00000 0.00005 0.00005 2.07377 R31 2.07305 0.00035 0.00000 0.00042 0.00042 2.07347 R32 2.07360 -0.00002 0.00000 -0.00005 -0.00005 2.07355 R33 2.07795 0.00001 0.00000 -0.00002 -0.00002 2.07792 R34 2.07385 0.00000 0.00000 0.00016 0.00016 2.07401 R35 2.07370 0.00007 0.00000 0.00012 0.00012 2.07382 R36 2.07443 -0.00001 0.00000 -0.00011 -0.00011 2.07432 R37 2.07797 -0.00000 0.00000 0.00003 0.00003 2.07800 A1 1.98428 -0.00008 0.00000 -0.00120 -0.00120 1.98308 A2 1.92995 -0.00001 0.00000 -0.00123 -0.00123 1.92872 A3 1.90250 0.00003 0.00000 0.00080 0.00081 1.90331 A4 1.88415 -0.00003 0.00000 -0.00016 -0.00016 1.88399 A5 1.90320 0.00008 0.00000 0.00138 0.00138 1.90459 A6 1.85521 0.00002 0.00000 0.00053 0.00053 1.85575 A7 1.97652 0.00007 0.00000 0.00072 0.00072 1.97724 A8 1.90706 -0.00003 0.00000 -0.00086 -0.00086 1.90620 A9 1.90992 -0.00002 0.00000 0.00021 0.00021 1.91013 A10 1.90806 -0.00003 0.00000 -0.00034 -0.00034 1.90771 A11 1.90870 -0.00001 0.00000 0.00026 0.00026 1.90896 A12 1.84924 0.00002 0.00000 -0.00003 -0.00003 1.84921 A13 1.94809 -0.00001 0.00000 -0.00019 -0.00019 1.94791 A14 1.93942 0.00001 0.00000 0.00001 0.00001 1.93943 A15 1.93835 -0.00001 0.00000 0.00015 0.00015 1.93849 A16 1.87924 0.00000 0.00000 0.00010 0.00010 1.87934 A17 1.88047 0.00000 0.00000 -0.00018 -0.00018 1.88028 A18 1.87515 0.00001 0.00000 0.00012 0.00012 1.87527 A19 1.92079 0.00012 0.00000 0.00039 0.00039 1.92118 A20 1.89741 -0.00022 0.00000 -0.00140 -0.00140 1.89601 A21 1.95778 0.00015 0.00000 0.00100 0.00099 1.95877 A22 1.85591 0.00005 0.00000 0.00032 0.00032 1.85623 A23 1.90801 -0.00008 0.00000 0.00078 0.00078 1.90880 A24 1.92118 -0.00001 0.00000 -0.00114 -0.00114 1.92004 A25 2.07137 -0.00015 0.00000 -0.00103 -0.00102 2.07034 A26 1.93279 0.00031 0.00000 0.00231 0.00231 1.93509 A27 1.85929 -0.00044 0.00000 -0.00143 -0.00143 1.85786 A28 1.93159 -0.00014 0.00000 0.00065 0.00065 1.93224 A29 1.87198 0.00055 0.00000 0.00012 0.00012 1.87210 A30 1.76910 -0.00013 0.00000 -0.00083 -0.00083 1.76827 A31 1.99783 -0.00002 0.00000 0.00083 0.00083 1.99866 A32 2.11358 0.00012 0.00000 -0.00107 -0.00110 2.11248 A33 1.91985 -0.00017 0.00000 -0.00040 -0.00038 1.91947 A34 1.98139 -0.00003 0.00000 0.00162 0.00166 1.98305 A35 1.60015 0.00004 0.00000 0.00113 0.00112 1.60126 A36 1.75542 0.00002 0.00000 -0.00234 -0.00235 1.75307 A37 1.88984 0.00005 0.00000 0.00119 0.00122 1.89106 A38 1.94737 -0.00000 0.00000 -0.00004 -0.00007 1.94730 A39 1.95930 -0.00010 0.00000 -0.00275 -0.00277 1.95653 A40 1.88738 -0.00002 0.00000 0.00083 0.00083 1.88821 A41 1.88007 0.00004 0.00000 0.00118 0.00117 1.88124 A42 1.89738 0.00003 0.00000 -0.00022 -0.00020 1.89718 A43 1.24290 0.00011 0.00000 0.01538 0.01538 1.25828 A44 2.08293 0.00017 0.00000 0.00110 0.00110 2.08403 A45 1.95852 -0.00031 0.00000 -0.00054 -0.00054 1.95798 A46 1.89005 0.00017 0.00000 0.00080 0.00080 1.89085 A47 1.94235 0.00001 0.00000 -0.00067 -0.00067 1.94168 A48 1.88593 -0.00008 0.00000 -0.00032 -0.00032 1.88561 A49 1.89328 0.00037 0.00000 0.00115 0.00115 1.89443 A50 1.89183 -0.00016 0.00000 -0.00043 -0.00043 1.89140 A51 1.97073 -0.00001 0.00000 -0.00002 -0.00002 1.97071 A52 1.92601 0.00004 0.00000 0.00084 0.00084 1.92685 A53 1.91724 -0.00014 0.00000 -0.00111 -0.00111 1.91613 A54 1.88196 -0.00002 0.00000 -0.00060 -0.00060 1.88136 A55 1.88746 0.00010 0.00000 0.00043 0.00043 1.88789 A56 1.87758 0.00003 0.00000 0.00049 0.00049 1.87807 A57 1.91770 -0.00003 0.00000 -0.00113 -0.00113 1.91657 A58 1.97128 -0.00000 0.00000 -0.00002 -0.00002 1.97125 A59 1.91455 0.00002 0.00000 0.00137 0.00137 1.91592 A60 1.88912 0.00001 0.00000 0.00016 0.00016 1.88928 A61 1.87963 -0.00000 0.00000 -0.00032 -0.00032 1.87931 A62 1.88908 0.00001 0.00000 -0.00008 -0.00008 1.88900 A63 1.91532 -0.00008 0.00000 -0.00052 -0.00053 1.91479 A64 1.92518 -0.00002 0.00000 -0.00046 -0.00046 1.92472 A65 1.97330 0.00002 0.00000 0.00054 0.00054 1.97385 A66 1.87776 0.00006 0.00000 0.00025 0.00024 1.87800 A67 1.88858 0.00002 0.00000 -0.00035 -0.00035 1.88823 A68 1.88079 0.00002 0.00000 0.00056 0.00056 1.88136 A69 0.74158 0.00002 0.00000 0.00568 0.00567 0.74725 A70 2.89108 -0.00058 0.00000 0.00152 0.00152 2.89261 A71 2.93946 -0.00065 0.00000 -0.00516 -0.00516 2.93431 D1 -3.12901 0.00001 0.00000 -0.02288 -0.02288 3.13129 D2 -0.99766 -0.00000 0.00000 -0.02346 -0.02346 -1.02112 D3 1.01991 -0.00002 0.00000 -0.02386 -0.02386 0.99605 D4 -1.00633 -0.00010 0.00000 -0.02485 -0.02485 -1.03119 D5 1.12502 -0.00011 0.00000 -0.02543 -0.02543 1.09959 D6 -3.14060 -0.00012 0.00000 -0.02583 -0.02583 3.11675 D7 1.02710 -0.00007 0.00000 -0.02443 -0.02443 1.00267 D8 -3.12473 -0.00008 0.00000 -0.02501 -0.02501 3.13345 D9 -1.10716 -0.00009 0.00000 -0.02541 -0.02541 -1.13257 D10 -1.06630 -0.00002 0.00000 -0.01243 -0.01243 -1.07872 D11 0.95985 -0.00003 0.00000 -0.01263 -0.01263 0.94723 D12 3.08855 -0.00010 0.00000 -0.01439 -0.01439 3.07416 D13 3.06893 0.00007 0.00000 -0.00993 -0.00993 3.05900 D14 -1.18811 0.00007 0.00000 -0.01013 -0.01013 -1.19824 D15 0.94059 -0.00000 0.00000 -0.01189 -0.01189 0.92870 D16 1.06038 0.00003 0.00000 -0.01120 -0.01120 1.04919 D17 3.08653 0.00002 0.00000 -0.01140 -0.01140 3.07514 D18 -1.06795 -0.00005 0.00000 -0.01316 -0.01316 -1.08111 D19 3.13554 -0.00000 0.00000 0.00070 0.00070 3.13624 D20 -1.04963 -0.00000 0.00000 0.00071 0.00071 -1.04892 D21 1.03669 0.00000 0.00000 0.00096 0.00096 1.03765 D22 1.00474 0.00001 0.00000 0.00157 0.00157 1.00631 D23 3.10276 0.00001 0.00000 0.00157 0.00157 3.10433 D24 -1.09411 0.00002 0.00000 0.00183 0.00183 -1.09228 D25 -1.01271 0.00001 0.00000 0.00165 0.00165 -1.01105 D26 1.08531 0.00001 0.00000 0.00166 0.00166 1.08697 D27 -3.11155 0.00002 0.00000 0.00191 0.00191 -3.10964 D28 3.13624 0.00010 0.00000 -0.00308 -0.00308 3.13316 D29 0.87429 0.00013 0.00000 -0.00543 -0.00543 0.86885 D30 -1.03506 0.00036 0.00000 -0.00478 -0.00478 -1.03984 D31 1.00063 -0.00009 0.00000 -0.00480 -0.00480 0.99583 D32 -1.26132 -0.00006 0.00000 -0.00715 -0.00715 -1.26847 D33 3.11252 0.00018 0.00000 -0.00650 -0.00650 3.10602 D34 -1.03186 -0.00009 0.00000 -0.00499 -0.00499 -1.03685 D35 2.98937 -0.00006 0.00000 -0.00734 -0.00734 2.98203 D36 1.08002 0.00017 0.00000 -0.00669 -0.00669 1.07333 D37 -2.96203 -0.00010 0.00000 -0.00345 -0.00344 -2.96547 D38 0.84503 -0.00020 0.00000 -0.00623 -0.00624 0.83879 D39 -1.18995 -0.00016 0.00000 -0.00193 -0.00193 -1.19188 D40 -0.69953 0.00007 0.00000 -0.00034 -0.00033 -0.69986 D41 3.10753 -0.00002 0.00000 -0.00312 -0.00313 3.10440 D42 1.07255 0.00002 0.00000 0.00118 0.00118 1.07373 D43 1.21574 0.00013 0.00000 -0.00094 -0.00094 1.21480 D44 -1.26039 0.00004 0.00000 -0.00373 -0.00374 -1.26412 D45 2.98781 0.00008 0.00000 0.00057 0.00057 2.98839 D46 -1.67859 0.00035 0.00000 0.02113 0.02113 -1.65745 D47 0.61787 0.00037 0.00000 0.02084 0.02084 0.63871 D48 2.64164 0.00027 0.00000 0.01957 0.01957 2.66121 D49 1.15226 0.00006 0.00000 -0.01933 -0.01933 1.13293 D50 -3.05583 0.00007 0.00000 -0.01758 -0.01757 -3.07340 D51 -0.92098 0.00004 0.00000 -0.01990 -0.01989 -0.94087 D52 -1.32958 -0.00003 0.00000 -0.02183 -0.02183 -1.35140 D53 0.74552 -0.00002 0.00000 -0.02008 -0.02007 0.72545 D54 2.88038 -0.00006 0.00000 -0.02240 -0.02239 2.85798 D55 -3.01448 -0.00007 0.00000 -0.02240 -0.02238 -3.03686 D56 -0.93938 -0.00006 0.00000 -0.02065 -0.02063 -0.96001 D57 1.19547 -0.00010 0.00000 -0.02297 -0.02295 1.17252 D58 1.80030 0.00006 0.00000 0.00067 0.00072 1.80102 D59 -2.44351 0.00002 0.00000 0.00196 0.00201 -2.44150 D60 -0.44837 -0.00000 0.00000 0.00360 0.00368 -0.44470 D61 -0.79795 0.00007 0.00000 0.00806 0.00813 -0.78982 D62 -2.87691 0.00004 0.00000 0.00747 0.00752 -2.86940 D63 1.36501 0.00002 0.00000 0.00596 0.00601 1.37102 D64 0.66949 0.00001 0.00000 -0.00906 -0.00904 0.66044 D65 1.00593 0.00028 0.00000 -0.00006 -0.00006 1.00586 D66 3.08608 0.00010 0.00000 -0.00026 -0.00026 3.08581 D67 -1.11940 0.00001 0.00000 -0.00069 -0.00069 -1.12008 D68 3.10341 -0.00008 0.00000 -0.01585 -0.01585 3.08756 D69 -1.07224 -0.00009 0.00000 -0.01603 -0.01603 -1.08828 D70 0.99506 -0.00010 0.00000 -0.01560 -0.01560 0.97946 D71 1.02084 -0.00005 0.00000 -0.01631 -0.01631 1.00453 D72 3.12838 -0.00005 0.00000 -0.01649 -0.01649 3.11188 D73 -1.08750 -0.00007 0.00000 -0.01606 -0.01606 -1.10356 D74 -1.02666 -0.00001 0.00000 -0.01625 -0.01625 -1.04291 D75 1.08087 -0.00002 0.00000 -0.01643 -0.01643 1.06444 D76 -3.13501 -0.00003 0.00000 -0.01600 -0.01600 3.13218 D77 1.03192 0.00008 0.00000 -0.01384 -0.01384 1.01808 D78 -3.14011 0.00007 0.00000 -0.01445 -0.01445 3.12863 D79 -1.03123 0.00009 0.00000 -0.01359 -0.01359 -1.04482 D80 -3.12588 -0.00024 0.00000 -0.01420 -0.01420 -3.14008 D81 -1.01472 -0.00025 0.00000 -0.01481 -0.01481 -1.02954 D82 1.09416 -0.00023 0.00000 -0.01396 -0.01396 1.08020 D83 -1.07744 0.00007 0.00000 -0.01324 -0.01324 -1.09068 D84 1.03372 0.00005 0.00000 -0.01385 -0.01385 1.01987 D85 -3.14058 0.00008 0.00000 -0.01300 -0.01300 3.12960 D86 -0.96469 -0.00011 0.00000 -0.00477 -0.00477 -0.96947 D87 1.10114 -0.00010 0.00000 -0.00508 -0.00508 1.09606 D88 -3.07484 -0.00008 0.00000 -0.00432 -0.00432 -3.07915 D89 -3.12750 0.00002 0.00000 -0.00445 -0.00445 -3.13195 D90 -1.06167 0.00003 0.00000 -0.00475 -0.00475 -1.06641 D91 1.04554 0.00005 0.00000 -0.00399 -0.00399 1.04155 D92 1.11196 0.00001 0.00000 -0.00447 -0.00447 1.10749 D93 -3.10539 0.00001 0.00000 -0.00477 -0.00477 -3.11016 D94 -0.99819 0.00003 0.00000 -0.00401 -0.00401 -1.00220 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.100655 0.001800 NO RMS Displacement 0.021797 0.001200 NO Predicted change in Energy=-3.301446D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227175 -0.101101 -0.233310 2 6 0 0.635784 -0.153330 1.243522 3 6 0 2.153599 -0.199905 1.450981 4 1 0 2.414899 -0.231199 2.515611 5 1 0 2.590834 -1.086397 0.974336 6 1 0 2.638697 0.681712 1.013596 7 1 0 0.224369 0.723833 1.764232 8 1 0 0.175188 -1.031361 1.720053 9 6 0 -1.291541 -0.068730 -0.450303 10 1 0 -1.750768 -0.986064 -0.047919 11 1 0 -1.711339 0.767032 0.127998 12 6 0 -1.662241 0.078369 -1.927622 13 6 0 -3.057086 0.113256 -2.289336 14 1 0 -3.248022 0.045474 -3.357927 15 6 0 -4.027982 1.005256 -1.557471 16 1 0 -3.745587 2.052198 -1.745045 17 1 0 -5.051205 0.859775 -1.910262 18 1 0 -4.003118 0.841164 -0.477298 19 1 0 -1.120073 -0.652717 -2.541650 20 1 0 0.657311 0.783631 -0.720258 21 1 0 0.647495 -0.976066 -0.753799 22 1 0 -1.150127 1.154086 -2.316571 23 8 0 -0.157198 2.160360 -2.706958 24 6 0 -0.528022 3.493562 -2.768685 25 6 0 -1.084583 4.010334 -1.415091 26 1 0 -1.332130 5.081445 -1.434934 27 1 0 -1.994073 3.460968 -1.140690 28 1 0 -0.344820 3.844798 -0.621828 29 6 0 0.727109 4.333352 -3.124055 30 1 0 1.144418 3.992229 -4.079827 31 1 0 0.514135 5.409026 -3.205676 32 1 0 1.497544 4.193234 -2.355062 33 6 0 -1.601153 3.729025 -3.866076 34 1 0 -1.230581 3.360807 -4.831174 35 1 0 -2.517057 3.172794 -3.628095 36 1 0 -1.872278 4.788163 -3.983996 37 35 0 -4.050772 -2.014606 -1.903016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533206 0.000000 3 C 2.560802 1.532635 0.000000 4 H 3.515626 2.188498 1.096675 0.000000 5 H 2.831272 2.182956 1.097376 1.771397 0.000000 6 H 2.825422 2.182160 1.097211 1.771875 1.769192 7 H 2.161180 1.099916 2.161792 2.505010 3.082373 8 H 2.164189 1.100077 2.162829 2.507884 2.528729 9 C 1.534481 2.567252 3.937141 4.749815 4.258883 10 H 2.174807 2.838467 4.255447 4.949171 4.461455 11 H 2.154537 2.756890 4.197974 4.870626 4.760270 12 C 2.544169 3.923105 5.104216 6.038313 5.278890 13 C 3.880665 5.117562 6.421781 7.290321 6.632475 14 H 4.675651 6.024683 7.236249 8.163557 7.358116 15 C 4.591709 5.562247 6.979623 7.722016 7.388761 16 H 4.764963 5.743892 7.077212 7.830624 7.576017 17 H 5.621098 6.581381 8.020603 8.747645 8.396979 18 H 4.340826 5.046746 6.535078 7.162291 7.021605 19 H 2.729065 4.202374 5.182960 6.184626 5.130407 20 H 1.097673 2.175957 2.814337 3.819665 3.179176 21 H 1.101427 2.160167 2.780616 3.790460 2.602919 22 H 2.795073 4.192025 5.190601 6.162662 5.463023 23 O 3.373556 4.646318 5.310281 6.293684 5.625392 24 C 4.463188 5.545454 6.215976 7.103408 6.686815 25 C 4.474507 5.231059 6.035420 6.759245 6.722701 26 H 5.543835 6.200780 6.954959 7.607313 7.696525 27 H 4.294836 5.065941 6.109167 6.814665 6.795089 28 H 4.006026 4.519528 5.186352 5.837235 5.956717 29 C 5.317021 6.262139 6.596684 7.449134 7.045847 30 H 5.691430 6.766270 7.013007 7.934183 7.309523 31 H 6.267280 7.123901 7.472108 8.255796 7.998481 32 H 4.955500 5.708332 5.849447 6.643840 6.336772 33 C 5.586558 6.795922 7.603008 8.516923 8.011905 34 H 5.937189 7.261846 7.974760 8.953618 8.251350 35 H 5.456534 6.688509 7.680308 8.582336 8.087869 36 H 6.510012 7.618115 8.404015 9.263842 8.889032 37 Br 4.974962 5.943808 7.282627 8.031793 7.297373 6 7 8 9 10 6 H 0.000000 7 H 2.528677 0.000000 8 H 3.082625 1.756439 0.000000 9 C 4.260626 2.798269 2.790770 0.000000 10 H 4.814114 3.179435 2.614781 1.101955 0.000000 11 H 4.440087 2.534974 3.054151 1.099617 1.762341 12 C 5.245269 4.195916 4.232396 1.530205 2.161976 13 C 6.608665 5.250921 5.275693 2.555838 2.817609 14 H 7.359923 6.225286 6.218024 3.506442 3.776505 15 C 7.152599 5.403277 5.705840 3.141238 3.380800 16 H 7.088541 5.462612 6.073525 3.492424 4.011306 17 H 8.228928 6.430558 6.638581 4.138680 4.215250 18 H 6.808957 4.786426 5.078675 2.860294 2.931930 19 H 5.343111 4.716253 4.470256 2.178113 2.593760 20 H 2.634868 2.522639 3.079246 2.144160 3.063120 21 H 3.136367 3.067437 2.519141 2.162228 2.500006 22 H 5.066393 4.327507 4.777758 2.235672 3.176129 23 O 4.883232 4.711767 5.467722 3.368689 4.417005 24 C 5.678051 5.365149 6.412347 4.318307 5.381889 25 C 5.553473 4.756316 6.069171 4.196714 5.222735 26 H 6.412520 5.625490 7.042183 5.243609 6.238088 27 H 5.816165 4.566395 5.750701 3.664553 4.585787 28 H 4.645546 3.969594 5.434311 4.030062 5.063921 29 C 5.840274 6.097272 7.249148 5.531927 6.625607 30 H 6.255825 6.758841 7.733982 5.966467 7.030063 31 H 6.683077 6.836299 8.115188 6.392054 7.483207 32 H 4.998087 5.534103 6.756595 5.437962 6.534490 33 C 7.146583 6.638078 7.551258 5.117255 6.069001 34 H 7.504012 7.250510 8.011610 5.563943 6.484243 35 H 7.371064 6.526103 7.316132 4.701886 5.540845 36 H 7.885922 7.345532 8.402092 6.034372 6.989218 37 Br 7.779830 6.262954 5.652622 3.675617 3.128786 11 12 13 14 15 11 H 0.000000 12 C 2.168465 0.000000 13 C 2.842879 1.441405 0.000000 14 H 3.877333 2.135780 1.087630 0.000000 15 C 2.874786 2.567657 1.507955 2.184299 0.000000 16 H 3.049280 2.875702 2.128328 2.622194 1.100462 17 H 3.913798 3.477927 2.162752 2.451590 1.092068 18 H 2.371525 2.857447 2.169864 3.082421 1.092849 19 H 3.080958 1.097936 2.098189 2.383682 3.489042 20 H 2.516012 2.708402 4.087561 4.770094 4.764664 21 H 3.062687 2.797244 4.155529 4.795840 5.141169 22 H 2.537851 1.253279 2.172685 2.591255 2.980005 23 O 3.520467 2.684623 3.574128 3.801275 4.199827 24 C 4.150298 3.695589 4.248813 4.431131 4.461886 25 C 3.645950 4.007084 4.454468 4.916827 4.208843 26 H 4.604424 5.038103 5.328074 5.720974 4.888553 27 H 2.991120 3.488746 3.695478 4.260766 3.215744 28 H 3.449965 4.198414 4.905240 5.509055 4.743850 29 C 5.407450 5.024472 5.729406 5.851688 6.011763 30 H 6.021880 5.275189 5.992072 5.949079 6.483672 31 H 6.133044 5.897960 6.452788 6.553220 6.537629 32 H 5.310497 5.205675 6.115161 6.382009 6.428902 33 C 4.973748 4.133839 4.204716 4.066810 4.317183 34 H 5.617133 4.403560 4.510393 4.151139 4.908279 35 H 4.532672 3.632876 3.382999 3.222954 3.356874 36 H 5.753598 5.143437 5.111790 4.977724 4.984523 37 Br 4.163589 3.175883 2.380011 2.646716 3.039653 16 17 18 19 20 16 H 0.000000 17 H 1.775897 0.000000 18 H 1.772035 1.775449 0.000000 19 H 3.852851 4.259117 3.847750 0.000000 20 H 4.695206 5.831730 4.667113 2.922270 0.000000 21 H 5.426981 6.097779 5.000698 2.534811 1.760044 22 H 2.805291 3.933207 3.408871 1.821016 2.439731 23 O 3.716652 5.126163 4.637107 2.977894 2.550644 24 C 3.671252 5.304047 4.935784 4.194484 3.597888 25 C 3.320257 5.089726 4.409188 4.797336 3.732104 26 H 3.885522 5.646234 5.102081 5.843834 4.789556 27 H 2.327591 4.087114 3.367451 4.432715 3.791403 28 H 4.005028 5.720183 4.735594 4.951199 3.222530 29 C 5.206759 6.850397 6.447926 5.349033 4.287614 30 H 5.755612 7.273584 7.028837 5.391607 4.671090 31 H 5.616669 7.303889 6.979612 6.313184 5.252817 32 H 5.696189 7.361787 6.709668 5.510895 3.873495 33 C 3.450959 4.894963 5.058952 4.602738 4.865406 34 H 4.190692 5.420707 5.743849 4.621958 5.206304 35 H 2.512150 3.837046 4.191945 4.215028 4.923437 36 H 4.000961 5.462434 5.693524 5.678851 5.752138 37 Br 4.081297 3.043515 3.192235 3.294175 5.603132 21 22 23 24 25 21 H 0.000000 22 H 3.195505 0.000000 23 O 3.781472 1.466594 0.000000 24 C 5.041744 2.462635 1.385189 0.000000 25 C 5.319923 2.995850 2.439542 1.552105 0.000000 26 H 6.409079 4.029213 3.395769 2.224152 1.099523 27 H 5.178304 2.723352 2.742059 2.191058 1.097393 28 H 4.923701 3.280337 2.687062 2.183100 1.097232 29 C 5.815013 3.779389 2.382827 1.551415 2.511399 30 H 5.999446 4.053278 2.633386 2.182846 3.474131 31 H 6.840971 4.654545 3.354585 2.223972 2.778207 32 H 5.477982 4.030888 2.644726 2.182553 2.753975 33 C 6.072937 3.038865 2.426782 1.552843 2.520576 34 H 6.241845 3.346538 2.665617 2.182905 3.480348 35 H 5.957266 2.768353 2.728085 2.190374 2.766015 36 H 7.071759 4.063044 3.387872 2.227106 2.797277 37 Br 4.947017 4.315713 5.765117 6.595382 6.733219 26 27 28 29 30 26 H 0.000000 27 H 1.775019 0.000000 28 H 1.779106 1.771039 0.000000 29 C 2.766448 3.478451 2.765657 0.000000 30 H 3.783535 4.332538 3.767933 1.097274 0.000000 31 H 2.579056 3.788167 3.140205 1.099588 1.780086 32 H 3.105255 3.768594 2.553392 1.097521 1.771980 33 C 2.794971 2.766581 3.480937 2.517262 2.766428 34 H 3.808589 3.769964 4.328674 2.773562 2.569793 35 H 3.139579 2.558074 3.769330 3.482177 3.779144 36 H 2.622116 3.140171 3.811462 2.775458 3.121402 37 Br 7.613413 5.898564 7.050400 8.038386 8.234717 31 32 33 34 35 31 H 0.000000 32 H 1.780109 0.000000 33 C 2.780822 3.478587 0.000000 34 H 3.143482 3.777132 1.097416 0.000000 35 H 3.790421 4.333466 1.097683 1.771375 0.000000 36 H 2.585773 3.789864 1.099631 1.779559 1.775337 37 Br 8.811674 8.338191 6.545497 6.739633 5.677790 36 37 36 H 0.000000 37 Br 7.440025 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550408 2.330418 -0.313804 2 6 0 -0.702015 3.600626 0.531362 3 6 0 -1.614013 4.651119 -0.111829 4 1 0 -1.707252 5.544547 0.517289 5 1 0 -1.224164 4.969421 -1.086988 6 1 0 -2.622438 4.250895 -0.275453 7 1 0 -1.098963 3.331602 1.521248 8 1 0 0.289918 4.040350 0.712692 9 6 0 0.372738 1.279101 0.316406 10 1 0 1.390963 1.686200 0.425012 11 1 0 0.015713 1.062592 1.333665 12 6 0 0.426914 -0.010744 -0.505112 13 6 0 1.263553 -1.089444 -0.042415 14 1 0 1.388994 -1.901051 -0.755505 15 6 0 1.217366 -1.548321 1.393283 16 1 0 0.219808 -1.968980 1.590617 17 1 0 1.959755 -2.324500 1.590814 18 1 0 1.376826 -0.724604 2.093555 19 1 0 0.624074 0.207225 -1.562978 20 1 0 -1.528785 1.862822 -0.484157 21 1 0 -0.160770 2.603846 -1.307062 22 1 0 -0.746775 -0.446986 -0.558548 23 8 0 -2.169982 -0.572377 -0.889688 24 6 0 -2.971734 -1.414713 -0.137082 25 6 0 -2.960904 -1.042498 1.369692 26 1 0 -3.635492 -1.669442 1.970378 27 1 0 -1.949464 -1.147287 1.782341 28 1 0 -3.263974 0.004477 1.495836 29 6 0 -4.429776 -1.289894 -0.652272 30 1 0 -4.471178 -1.548874 -1.717742 31 1 0 -5.132451 -1.940769 -0.112175 32 1 0 -4.772962 -0.252651 -0.547850 33 6 0 -2.526099 -2.895034 -0.283292 34 1 0 -2.517445 -3.175889 -1.344126 35 1 0 -1.506914 -3.025439 0.102926 36 1 0 -3.180899 -3.597498 0.252403 37 35 0 3.556000 -0.476705 -0.225952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5010631 0.2634912 0.1871656 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.5432597332 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000872 0.000395 -0.000383 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= 20798067. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2616. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 2630 2405. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2616. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 2630 2502. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -3080.64350039 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0068 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 -0.000000102 -0.000015439 0.000003877 2 6 -0.000000121 -0.000016368 -0.000004957 3 6 0.000001368 -0.000012193 -0.000004476 4 1 0.000004124 -0.000004031 -0.000006391 5 1 0.000001474 -0.000006337 -0.000006280 6 1 0.000002303 -0.000007227 -0.000008403 7 1 0.000014577 0.000002009 -0.000004471 8 1 -0.000006795 0.000000474 -0.000003261 9 6 0.000009486 -0.000022620 -0.000010267 10 1 0.000001629 -0.000001926 -0.000004192 11 1 0.000000497 -0.000003521 -0.000002446 12 6 -0.000063892 0.000081695 0.000034195 13 6 -0.000227852 0.000107785 0.000165538 14 1 -0.000014327 0.000025899 0.000002839 15 6 0.000272548 -0.000123823 -0.000148004 16 1 0.000000866 0.000003621 0.000003483 17 1 0.000002391 -0.000022606 0.000007350 18 1 -0.000041449 0.000010261 0.000003737 19 1 -0.000010871 -0.000003494 -0.000002347 20 1 -0.000018142 0.000022048 0.000004934 21 1 0.000012438 0.000011622 -0.000017043 22 1 0.000074394 0.000033115 -0.000050146 23 8 -0.000062392 -0.000023196 0.000016983 24 6 -0.000016281 -0.000004155 0.000021836 25 6 0.000007733 -0.000002050 0.000007632 26 1 -0.000002088 -0.000001273 0.000002527 27 1 0.000000207 0.000003158 0.000001932 28 1 0.000031276 -0.000008496 0.000016585 29 6 0.000006776 -0.000005170 -0.000005167 30 1 -0.000005775 0.000004429 0.000001493 31 1 -0.000000122 0.000002581 0.000007868 32 1 -0.000000393 -0.000006864 -0.000002462 33 6 0.000023786 -0.000006260 -0.000032200 34 1 0.000008151 0.000017798 -0.000000562 35 1 -0.000000287 0.000002554 0.000004807 36 1 -0.000019569 0.000001770 0.000025401 37 35 0.000014436 -0.000033769 -0.000019941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272548 RMS 0.000046741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291673 RMS 0.000026835 Search for a saddle point. Step number 102 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 85 86 88 89 90 91 93 94 95 96 97 98 99 100 101 102 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 --- -0.02728 -0.00050 0.00177 0.00249 0.00282 Eigenvalues --- 0.00314 0.00369 0.00409 0.00556 0.00832 Eigenvalues --- 0.00877 0.01562 0.02231 0.02475 0.02909 Eigenvalues --- 0.03396 0.03472 0.03652 0.03902 0.04003 Eigenvalues --- 0.04028 0.04174 0.04210 0.04489 0.04592 Eigenvalues --- 0.04617 0.04618 0.04718 0.04726 0.04854 Eigenvalues --- 0.04907 0.04962 0.04995 0.05674 0.06112 Eigenvalues --- 0.06443 0.06627 0.07054 0.07156 0.07495 Eigenvalues --- 0.07633 0.07746 0.07947 0.08853 0.09914 Eigenvalues --- 0.10242 0.11446 0.11776 0.11801 0.12008 Eigenvalues --- 0.12241 0.12364 0.12495 0.12724 0.12942 Eigenvalues --- 0.13404 0.13627 0.13683 0.14365 0.14513 Eigenvalues --- 0.14609 0.14899 0.16135 0.16460 0.17342 Eigenvalues --- 0.17757 0.18297 0.19027 0.20317 0.22300 Eigenvalues --- 0.23082 0.24381 0.24696 0.25795 0.27934 Eigenvalues --- 0.28476 0.29613 0.31448 0.31952 0.32309 Eigenvalues --- 0.32395 0.32494 0.32698 0.32779 0.32906 Eigenvalues --- 0.33034 0.33067 0.33223 0.33282 0.33333 Eigenvalues --- 0.33458 0.33568 0.33620 0.33701 0.33906 Eigenvalues --- 0.33961 0.34050 0.34123 0.34328 0.34340 Eigenvalues --- 0.34484 0.38065 0.43638 0.57183 1.32309 Eigenvectors required to have negative eigenvalues: R24 R16 R19 A71 D40 1 -0.69243 0.39397 0.39083 -0.11076 0.10871 D38 R23 R14 D53 A36 1 -0.10802 0.10518 -0.10439 -0.09958 -0.09938 RFO step: Lambda0=1.562319116D-08 Lambda=-5.00351793D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11339559 RMS(Int)= 0.01137547 Iteration 2 RMS(Cart)= 0.01457119 RMS(Int)= 0.00019970 Iteration 3 RMS(Cart)= 0.00024588 RMS(Int)= 0.00009400 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89734 0.00000 0.00000 0.00055 0.00055 2.89789 R2 2.89975 -0.00001 0.00000 -0.00156 -0.00156 2.89819 R3 2.07430 0.00001 0.00000 0.00145 0.00145 2.07575 R4 2.08140 -0.00000 0.00000 0.00000 0.00000 2.08140 R5 2.89626 0.00000 0.00000 0.00036 0.00036 2.89662 R6 2.07854 0.00000 0.00000 0.00060 0.00060 2.07914 R7 2.07884 -0.00000 0.00000 -0.00028 -0.00028 2.07856 R8 2.07241 0.00000 0.00000 0.00014 0.00014 2.07255 R9 2.07374 -0.00000 0.00000 0.00028 0.00028 2.07402 R10 2.07343 0.00000 0.00000 -0.00037 -0.00037 2.07306 R11 2.08239 -0.00000 0.00000 0.00027 0.00027 2.08266 R12 2.07798 -0.00000 0.00000 0.00056 0.00056 2.07854 R13 2.89167 -0.00000 0.00000 0.00080 0.00079 2.89246 R14 2.72386 -0.00002 0.00000 0.00853 0.00853 2.73239 R15 2.07480 -0.00000 0.00000 0.00132 0.00132 2.07612 R16 2.36835 0.00001 0.00000 -0.00621 -0.00622 2.36214 R17 2.05532 -0.00000 0.00000 0.00149 0.00149 2.05681 R18 2.84962 -0.00029 0.00000 -0.01001 -0.00997 2.83965 R19 4.49757 0.00002 0.00000 -0.07398 -0.07401 4.42355 R20 2.07957 0.00000 0.00000 0.00025 0.00025 2.07983 R21 2.06371 -0.00000 0.00000 0.00149 0.00149 2.06520 R22 2.06519 -0.00001 0.00000 0.00153 0.00145 2.06664 R23 6.03245 -0.00000 0.00000 -0.00728 -0.00725 6.02520 R24 2.77146 -0.00006 0.00000 -0.01396 -0.01396 2.75750 R25 2.61763 -0.00004 0.00000 -0.00593 -0.00593 2.61170 R26 2.93305 -0.00000 0.00000 0.00107 0.00107 2.93413 R27 2.93175 -0.00000 0.00000 0.00100 0.00100 2.93275 R28 2.93445 0.00000 0.00000 0.00016 0.00016 2.93461 R29 2.07780 -0.00000 0.00000 0.00070 0.00070 2.07850 R30 2.07377 -0.00000 0.00000 0.00078 0.00078 2.07455 R31 2.07347 0.00003 0.00000 0.00361 0.00361 2.07708 R32 2.07355 -0.00000 0.00000 -0.00043 -0.00043 2.07312 R33 2.07792 0.00000 0.00000 0.00042 0.00042 2.07835 R34 2.07401 -0.00000 0.00000 0.00019 0.00019 2.07420 R35 2.07382 0.00000 0.00000 0.00075 0.00075 2.07457 R36 2.07432 -0.00000 0.00000 -0.00059 -0.00059 2.07373 R37 2.07800 -0.00000 0.00000 -0.00011 -0.00011 2.07789 A1 1.98308 0.00000 0.00000 -0.00287 -0.00286 1.98022 A2 1.92872 -0.00000 0.00000 0.00136 0.00135 1.93007 A3 1.90331 0.00000 0.00000 0.00202 0.00202 1.90532 A4 1.88399 -0.00001 0.00000 -0.00412 -0.00412 1.87987 A5 1.90459 0.00001 0.00000 0.00512 0.00511 1.90970 A6 1.85575 0.00000 0.00000 -0.00141 -0.00140 1.85434 A7 1.97724 0.00000 0.00000 0.00106 0.00105 1.97829 A8 1.90620 -0.00000 0.00000 -0.00186 -0.00186 1.90435 A9 1.91013 0.00000 0.00000 0.00193 0.00193 1.91206 A10 1.90771 -0.00000 0.00000 -0.00305 -0.00304 1.90467 A11 1.90896 0.00000 0.00000 0.00169 0.00169 1.91065 A12 1.84921 0.00000 0.00000 0.00014 0.00014 1.84936 A13 1.94791 0.00000 0.00000 0.00006 0.00006 1.94796 A14 1.93943 0.00000 0.00000 0.00018 0.00018 1.93961 A15 1.93849 -0.00000 0.00000 0.00015 0.00014 1.93864 A16 1.87934 0.00000 0.00000 -0.00056 -0.00056 1.87878 A17 1.88028 -0.00000 0.00000 0.00058 0.00058 1.88087 A18 1.87527 -0.00000 0.00000 -0.00044 -0.00044 1.87484 A19 1.92118 0.00001 0.00000 0.00587 0.00583 1.92701 A20 1.89601 -0.00001 0.00000 -0.01162 -0.01158 1.88443 A21 1.95877 0.00001 0.00000 0.01078 0.01072 1.96950 A22 1.85623 0.00000 0.00000 -0.00024 -0.00023 1.85600 A23 1.90880 -0.00001 0.00000 -0.00070 -0.00077 1.90802 A24 1.92004 0.00000 0.00000 -0.00475 -0.00470 1.91534 A25 2.07034 -0.00001 0.00000 -0.00904 -0.00884 2.06150 A26 1.93509 0.00002 0.00000 -0.00284 -0.00297 1.93212 A27 1.85786 -0.00003 0.00000 -0.00672 -0.00670 1.85117 A28 1.93224 -0.00002 0.00000 -0.00943 -0.00982 1.92243 A29 1.87210 0.00007 0.00000 0.03027 0.03025 1.90235 A30 1.76827 -0.00003 0.00000 0.00144 0.00145 1.76972 A31 1.99866 0.00001 0.00000 -0.00665 -0.00697 1.99169 A32 2.11248 -0.00000 0.00000 -0.00604 -0.00621 2.10627 A33 1.91947 -0.00004 0.00000 -0.00259 -0.00262 1.91685 A34 1.98305 -0.00002 0.00000 -0.01326 -0.01371 1.96934 A35 1.60126 -0.00001 0.00000 0.02176 0.02195 1.62322 A36 1.75307 0.00006 0.00000 0.02190 0.02198 1.77505 A37 1.89106 -0.00000 0.00000 0.00462 0.00455 1.89561 A38 1.94730 -0.00003 0.00000 -0.00739 -0.00733 1.93997 A39 1.95653 0.00004 0.00000 0.00791 0.00785 1.96438 A40 1.88821 0.00001 0.00000 0.00225 0.00226 1.89047 A41 1.88124 -0.00001 0.00000 0.00389 0.00388 1.88513 A42 1.89718 -0.00002 0.00000 -0.01091 -0.01094 1.88623 A43 1.25828 -0.00002 0.00000 -0.00782 -0.00803 1.25025 A44 2.08403 0.00004 0.00000 0.00015 0.00015 2.08418 A45 1.95798 -0.00002 0.00000 -0.01280 -0.01283 1.94515 A46 1.89085 0.00001 0.00000 0.00130 0.00126 1.89211 A47 1.94168 0.00000 0.00000 0.00629 0.00633 1.94801 A48 1.88561 -0.00000 0.00000 -0.00221 -0.00222 1.88339 A49 1.89443 0.00003 0.00000 0.01120 0.01122 1.90565 A50 1.89140 -0.00002 0.00000 -0.00393 -0.00392 1.88748 A51 1.97071 -0.00000 0.00000 0.00393 0.00393 1.97464 A52 1.92685 0.00000 0.00000 0.00090 0.00089 1.92774 A53 1.91613 -0.00002 0.00000 -0.00857 -0.00856 1.90757 A54 1.88136 -0.00000 0.00000 -0.00270 -0.00271 1.87865 A55 1.88789 0.00001 0.00000 0.00400 0.00401 1.89190 A56 1.87807 0.00001 0.00000 0.00260 0.00260 1.88067 A57 1.91657 -0.00000 0.00000 -0.00593 -0.00593 1.91064 A58 1.97125 0.00000 0.00000 0.00070 0.00070 1.97195 A59 1.91592 -0.00000 0.00000 0.00302 0.00302 1.91894 A60 1.88928 0.00000 0.00000 0.00186 0.00186 1.89114 A61 1.87931 0.00000 0.00000 0.00157 0.00158 1.88089 A62 1.88900 0.00000 0.00000 -0.00112 -0.00112 1.88788 A63 1.91479 -0.00000 0.00000 0.00533 0.00533 1.92012 A64 1.92472 -0.00000 0.00000 -0.00379 -0.00380 1.92091 A65 1.97385 -0.00000 0.00000 -0.00301 -0.00302 1.97083 A66 1.87800 0.00001 0.00000 0.00371 0.00371 1.88171 A67 1.88823 0.00001 0.00000 0.00187 0.00187 1.89010 A68 1.88136 -0.00001 0.00000 -0.00381 -0.00384 1.87751 A69 0.74725 -0.00005 0.00000 0.00200 0.00187 0.74912 A70 2.89261 -0.00007 0.00000 -0.03362 -0.03352 2.85908 A71 2.93431 -0.00006 0.00000 0.01942 0.01920 2.95350 D1 3.13129 0.00000 0.00000 0.10039 0.10039 -3.05151 D2 -1.02112 -0.00000 0.00000 0.09585 0.09585 -0.92527 D3 0.99605 -0.00000 0.00000 0.09606 0.09606 1.09210 D4 -1.03119 -0.00001 0.00000 0.09402 0.09402 -0.93717 D5 1.09959 -0.00001 0.00000 0.08948 0.08948 1.18907 D6 3.11675 -0.00001 0.00000 0.08969 0.08969 -3.07675 D7 1.00267 -0.00001 0.00000 0.09429 0.09428 1.09695 D8 3.13345 -0.00001 0.00000 0.08975 0.08975 -3.05999 D9 -1.13257 -0.00001 0.00000 0.08995 0.08995 -1.04262 D10 -1.07872 -0.00000 0.00000 0.10683 0.10686 -0.97187 D11 0.94723 -0.00000 0.00000 0.10314 0.10315 1.05038 D12 3.07416 -0.00000 0.00000 0.09614 0.09612 -3.11290 D13 3.05900 0.00001 0.00000 0.11001 0.11003 -3.11416 D14 -1.19824 0.00001 0.00000 0.10633 0.10632 -1.09192 D15 0.92870 0.00000 0.00000 0.09933 0.09930 1.02800 D16 1.04919 0.00001 0.00000 0.11122 0.11124 1.16043 D17 3.07514 0.00001 0.00000 0.10753 0.10753 -3.10051 D18 -1.08111 0.00000 0.00000 0.10053 0.10051 -0.98060 D19 3.13624 -0.00001 0.00000 0.12293 0.12293 -3.02401 D20 -1.04892 -0.00000 0.00000 0.12239 0.12239 -0.92653 D21 1.03765 -0.00000 0.00000 0.12205 0.12205 1.15970 D22 1.00631 -0.00000 0.00000 0.12681 0.12681 1.13312 D23 3.10433 -0.00000 0.00000 0.12626 0.12626 -3.05259 D24 -1.09228 -0.00000 0.00000 0.12593 0.12593 -0.96635 D25 -1.01105 -0.00000 0.00000 0.12739 0.12739 -0.88366 D26 1.08697 0.00000 0.00000 0.12685 0.12685 1.21382 D27 -3.10964 -0.00000 0.00000 0.12651 0.12651 -2.98313 D28 3.13316 -0.00001 0.00000 0.01327 0.01322 -3.13680 D29 0.86885 0.00002 0.00000 0.03875 0.03878 0.90763 D30 -1.03984 0.00005 0.00000 0.04177 0.04179 -0.99805 D31 0.99583 -0.00002 0.00000 -0.00101 -0.00105 0.99478 D32 -1.26847 0.00000 0.00000 0.02448 0.02451 -1.24397 D33 3.10602 0.00004 0.00000 0.02749 0.02752 3.13353 D34 -1.03685 -0.00002 0.00000 0.00242 0.00236 -1.03449 D35 2.98203 0.00000 0.00000 0.02790 0.02792 3.00995 D36 1.07333 0.00004 0.00000 0.03092 0.03093 1.10427 D37 -2.96547 -0.00000 0.00000 0.00749 0.00747 -2.95800 D38 0.83879 0.00002 0.00000 0.05235 0.05233 0.89113 D39 -1.19188 -0.00002 0.00000 0.02897 0.02899 -1.16289 D40 -0.69986 -0.00000 0.00000 -0.01495 -0.01483 -0.71469 D41 3.10440 0.00002 0.00000 0.02991 0.03003 3.13443 D42 1.07373 -0.00003 0.00000 0.00653 0.00668 1.08041 D43 1.21480 -0.00001 0.00000 -0.00214 -0.00227 1.21252 D44 -1.26412 0.00001 0.00000 0.04272 0.04259 -1.22154 D45 2.98839 -0.00003 0.00000 0.01934 0.01924 3.00763 D46 -1.65745 0.00002 0.00000 -0.11376 -0.11351 -1.77096 D47 0.63871 0.00005 0.00000 -0.12027 -0.12097 0.51774 D48 2.66121 0.00002 0.00000 -0.10880 -0.10836 2.55285 D49 1.13293 0.00000 0.00000 -0.01191 -0.01184 1.12109 D50 -3.07340 0.00000 0.00000 -0.01062 -0.01057 -3.08397 D51 -0.94087 -0.00001 0.00000 -0.02446 -0.02446 -0.96533 D52 -1.35140 0.00001 0.00000 0.03032 0.03020 -1.32121 D53 0.72545 0.00001 0.00000 0.03160 0.03147 0.75692 D54 2.85798 -0.00000 0.00000 0.01777 0.01758 2.87556 D55 -3.03686 -0.00000 0.00000 -0.00096 -0.00094 -3.03780 D56 -0.96001 -0.00000 0.00000 0.00033 0.00033 -0.95968 D57 1.17252 -0.00001 0.00000 -0.01351 -0.01356 1.15897 D58 1.80102 -0.00000 0.00000 0.00923 0.00917 1.81019 D59 -2.44150 0.00000 0.00000 0.01065 0.01037 -2.43113 D60 -0.44470 -0.00001 0.00000 0.00434 0.00433 -0.44037 D61 -0.78982 0.00001 0.00000 0.02263 0.02256 -0.76726 D62 -2.86940 -0.00001 0.00000 0.00974 0.00965 -2.85975 D63 1.37102 -0.00001 0.00000 0.01078 0.01071 1.38173 D64 0.66044 -0.00006 0.00000 -0.01155 -0.01153 0.64891 D65 1.00586 0.00002 0.00000 0.15319 0.15317 1.15903 D66 3.08581 0.00001 0.00000 0.14353 0.14353 -3.05384 D67 -1.12008 -0.00000 0.00000 0.14327 0.14329 -0.97679 D68 3.08756 -0.00001 0.00000 -0.03583 -0.03579 3.05176 D69 -1.08828 -0.00001 0.00000 -0.03597 -0.03593 -1.12421 D70 0.97946 -0.00001 0.00000 -0.03752 -0.03748 0.94198 D71 1.00453 0.00000 0.00000 -0.02828 -0.02830 0.97624 D72 3.11188 0.00000 0.00000 -0.02842 -0.02844 3.08345 D73 -1.10356 0.00000 0.00000 -0.02997 -0.02998 -1.13354 D74 -1.04291 0.00001 0.00000 -0.02846 -0.02849 -1.07140 D75 1.06444 0.00001 0.00000 -0.02861 -0.02863 1.03581 D76 3.13218 0.00001 0.00000 -0.03016 -0.03017 3.10200 D77 1.01808 0.00001 0.00000 -0.06504 -0.06503 0.95305 D78 3.12863 0.00001 0.00000 -0.06640 -0.06638 3.06225 D79 -1.04482 0.00001 0.00000 -0.06522 -0.06520 -1.11002 D80 -3.14008 -0.00001 0.00000 -0.08103 -0.08104 3.06206 D81 -1.02954 -0.00001 0.00000 -0.08239 -0.08240 -1.11193 D82 1.08020 -0.00001 0.00000 -0.08121 -0.08122 0.99898 D83 -1.09068 0.00001 0.00000 -0.07109 -0.07109 -1.16177 D84 1.01987 0.00001 0.00000 -0.07245 -0.07245 0.94742 D85 3.12960 0.00001 0.00000 -0.07127 -0.07127 3.05834 D86 -0.96947 -0.00001 0.00000 -0.08025 -0.08023 -1.04969 D87 1.09606 -0.00001 0.00000 -0.07474 -0.07472 1.02135 D88 -3.07915 -0.00001 0.00000 -0.08441 -0.08437 3.11966 D89 -3.13195 -0.00001 0.00000 -0.07605 -0.07608 3.07516 D90 -1.06641 -0.00000 0.00000 -0.07054 -0.07057 -1.13698 D91 1.04155 -0.00001 0.00000 -0.08021 -0.08022 0.96133 D92 1.10749 -0.00001 0.00000 -0.07739 -0.07739 1.03010 D93 -3.11016 -0.00001 0.00000 -0.07187 -0.07188 3.10114 D94 -1.00220 -0.00002 0.00000 -0.08154 -0.08154 -1.08373 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.553855 0.001800 NO RMS Displacement 0.117565 0.001200 NO Predicted change in Energy=-1.528652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219604 -0.070389 -0.233099 2 6 0 0.615358 -0.280069 1.233537 3 6 0 2.122437 -0.149103 1.480758 4 1 0 2.387968 -0.419830 2.509861 5 1 0 2.692082 -0.802261 0.807375 6 1 0 2.462868 0.879126 1.306683 7 1 0 0.082493 0.451948 1.858614 8 1 0 0.273417 -1.270159 1.569159 9 6 0 -1.296694 -0.076115 -0.463111 10 1 0 -1.740299 -1.008666 -0.078167 11 1 0 -1.732863 0.741609 0.129256 12 6 0 -1.674858 0.094104 -1.936484 13 6 0 -3.078772 0.111031 -2.282054 14 1 0 -3.274309 0.053232 -3.351203 15 6 0 -4.034537 1.020520 -1.562756 16 1 0 -3.753029 2.063408 -1.773585 17 1 0 -5.060414 0.865572 -1.906130 18 1 0 -4.014325 0.877376 -0.478734 19 1 0 -1.140107 -0.634297 -2.561359 20 1 0 0.610443 0.886195 -0.605609 21 1 0 0.686408 -0.854923 -0.849333 22 1 0 -1.151892 1.167616 -2.306014 23 8 0 -0.136577 2.169585 -2.613385 24 6 0 -0.509236 3.493211 -2.751961 25 6 0 -1.010224 4.085791 -1.407100 26 1 0 -1.229219 5.162164 -1.463959 27 1 0 -1.926611 3.576633 -1.081264 28 1 0 -0.245746 3.927715 -0.633340 29 6 0 0.733601 4.308075 -3.199047 30 1 0 1.157993 3.859713 -4.105894 31 1 0 0.502767 5.362597 -3.409492 32 1 0 1.503592 4.275664 -2.417489 33 6 0 -1.614278 3.666551 -3.829192 34 1 0 -1.248981 3.313522 -4.802393 35 1 0 -2.495353 3.068448 -3.564239 36 1 0 -1.942817 4.709856 -3.941614 37 35 0 -4.023087 -1.991046 -1.870845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533496 0.000000 3 C 2.562084 1.532826 0.000000 4 H 3.513936 2.188763 1.096747 0.000000 5 H 2.780534 2.183364 1.097523 1.771213 0.000000 6 H 2.881795 2.182287 1.097018 1.772155 1.768872 7 H 2.160301 1.100234 2.159955 2.549380 3.080275 8 H 2.165751 1.099928 2.164129 2.465625 2.578601 9 C 1.533655 2.564402 3.933753 4.746940 4.248736 10 H 2.178436 2.792945 4.253213 4.907872 4.524686 11 H 2.145407 2.788800 4.181299 4.898722 4.735348 12 C 2.552952 3.928629 5.114307 6.044888 5.234730 13 C 3.887211 5.114581 6.424873 7.289000 6.609193 14 H 4.684579 6.021665 7.246631 8.163165 7.322805 15 C 4.588658 5.579634 6.967016 7.740116 7.361213 16 H 4.765292 5.798058 7.071567 7.888361 7.510851 17 H 5.617263 6.586683 8.005868 8.753950 8.381287 18 H 4.345659 5.070061 6.523275 7.183579 7.032152 19 H 2.754560 4.196233 5.217118 6.181472 5.105121 20 H 1.098440 2.177764 2.776850 3.817258 3.029955 21 H 1.101428 2.161910 2.826603 3.790620 2.601958 22 H 2.776803 4.212765 5.176352 6.184113 5.324448 23 O 3.287873 4.622231 5.219335 6.271049 5.341795 24 C 4.424378 5.602370 6.173173 7.168853 6.431826 25 C 4.490500 5.355018 6.007296 6.869565 6.519511 26 H 5.567200 6.347980 6.936462 7.748158 7.490656 27 H 4.315831 5.166630 6.069584 6.890827 6.638825 28 H 4.044945 4.683181 5.167025 5.976397 5.751449 29 C 5.313378 6.380662 6.610285 7.594844 6.782522 30 H 5.596858 6.778036 6.943446 7.974682 6.944613 31 H 6.299761 7.308220 7.544317 8.487002 7.783351 32 H 5.030741 5.905392 5.929406 6.863568 6.131686 33 C 5.500884 6.795463 7.531123 8.538154 7.746791 34 H 5.872482 7.267882 7.926804 8.979665 7.996321 35 H 5.321634 6.626292 7.558347 8.538713 7.810434 36 H 6.424943 7.630583 8.338938 9.310796 8.626623 37 Br 4.936756 5.837791 7.238333 7.922180 7.326634 6 7 8 9 10 6 H 0.000000 7 H 2.480583 0.000000 8 H 3.079287 1.756669 0.000000 9 C 4.263680 2.751620 2.832157 0.000000 10 H 4.811255 3.034318 2.614788 1.102097 0.000000 11 H 4.359978 2.523906 3.185230 1.099916 1.762539 12 C 5.315559 4.197512 4.236333 1.530624 2.161880 13 C 6.646712 5.220628 5.289300 2.553307 2.811111 14 H 7.435940 6.210418 6.208679 3.502680 3.767437 15 C 7.104220 5.383213 5.797807 3.147636 3.403693 16 H 7.037610 5.522763 6.204747 3.511194 4.045141 17 H 8.180595 6.387009 6.714815 4.139404 4.228165 18 H 6.718761 4.735832 5.214452 2.880088 2.981410 19 H 5.498512 4.712838 4.411751 2.176863 2.581981 20 H 2.662404 2.557284 3.081081 2.140915 3.065074 21 H 3.288030 3.066856 2.488390 2.165272 2.550929 22 H 5.118721 4.402274 4.794916 2.228032 3.169499 23 O 4.877431 4.795524 5.430801 3.318541 4.370415 24 C 5.669166 5.554893 6.478759 4.312657 5.378809 25 C 5.450660 5.006370 6.260356 4.277224 5.315314 26 H 6.297014 5.911533 7.268596 5.333462 6.345137 27 H 5.678588 4.737409 5.946113 3.757855 4.697434 28 H 4.515992 4.289352 5.669076 4.142961 5.187462 29 C 5.920276 6.393246 7.352839 5.552347 6.642876 30 H 6.315267 6.953051 7.700927 5.897974 6.951531 31 H 6.796015 7.214156 8.296567 6.441957 7.531405 32 H 5.130900 5.909770 6.939945 5.531651 6.627170 33 C 7.125312 6.750099 7.554911 5.043699 5.995308 34 H 7.551485 7.370919 7.995280 5.506476 6.421916 35 H 7.287179 6.549710 7.269207 4.576249 5.417164 36 H 7.850425 7.474912 8.428575 5.951720 6.904254 37 Br 7.771884 6.060765 5.550969 3.616890 3.064292 11 12 13 14 15 11 H 0.000000 12 C 2.165620 0.000000 13 C 2.832581 1.445919 0.000000 14 H 3.868271 2.135731 1.088419 0.000000 15 C 2.870261 2.562422 1.502680 2.170746 0.000000 16 H 3.073927 2.867663 2.127191 2.599780 1.100596 17 H 3.902661 3.472474 2.153499 2.436863 1.092858 18 H 2.364985 2.865600 2.171292 3.078623 1.093619 19 H 3.079593 1.098634 2.095697 2.377261 3.480425 20 H 2.460084 2.760658 4.125730 4.829432 4.744471 21 H 3.059318 2.767331 4.142745 4.771937 5.129676 22 H 2.539596 1.249990 2.197683 2.615134 2.980555 23 O 3.479846 2.670604 3.606097 3.855994 4.197412 24 C 4.167732 3.684780 4.273461 4.454006 4.467232 25 C 3.750487 4.081122 4.565431 5.016688 4.308897 26 H 4.725811 5.109511 5.440962 5.817669 5.003278 27 H 3.088731 3.594828 3.844447 4.402643 3.347970 28 H 3.597824 4.293847 5.031041 5.618771 4.865237 29 C 5.466326 5.015206 5.743713 5.847237 6.018356 30 H 6.001343 5.187600 5.943836 5.891023 6.441346 31 H 6.234926 5.888024 6.455810 6.516061 6.546082 32 H 5.426794 5.274405 6.193591 6.444307 6.480540 33 C 4.923277 4.043314 4.144888 4.005027 4.242153 34 H 5.583014 4.331219 4.467235 4.103339 4.848962 35 H 4.431419 3.488484 3.275774 3.121487 3.251005 36 H 5.688853 5.039595 5.019335 4.879098 4.862659 37 Br 4.088146 3.141073 2.340844 2.632718 3.027305 16 17 18 19 20 16 H 0.000000 17 H 1.778099 0.000000 18 H 1.775271 1.769718 0.000000 19 H 3.837391 4.248263 3.857929 0.000000 20 H 4.667964 5.818109 4.626517 3.033361 0.000000 21 H 5.392541 6.091214 5.023455 2.513139 1.759733 22 H 2.802113 3.940518 3.408330 1.819954 2.465035 23 O 3.714198 5.142454 4.611233 2.978512 2.497257 24 C 3.677465 5.322888 4.929078 4.179791 3.557673 25 C 3.427438 5.198354 4.492262 4.860908 3.675101 26 H 4.008463 5.773584 5.204507 5.900101 4.733395 27 H 2.470822 4.225042 3.465196 4.532241 3.728451 28 H 4.132413 5.846173 4.850841 5.032802 3.159854 29 C 5.215392 6.862439 6.458529 5.323953 4.295387 30 H 5.725776 7.243785 6.985950 5.278539 4.625323 31 H 5.627845 7.309741 7.007901 6.275437 5.283137 32 H 5.739404 7.414606 6.764210 5.578312 3.945773 33 C 3.371919 4.839370 4.976474 4.508828 4.803254 34 H 4.123920 5.376599 5.681194 4.540855 5.192530 35 H 2.407965 3.765837 4.077796 4.068511 4.812659 36 H 3.870517 5.351740 5.565122 5.577582 5.680532 37 Br 4.064602 3.039335 3.188400 3.260238 5.599012 21 22 23 24 25 21 H 0.000000 22 H 3.097084 0.000000 23 O 3.596780 1.459207 0.000000 24 C 4.894468 2.453623 1.382050 0.000000 25 C 5.253600 3.056773 2.426980 1.552673 0.000000 26 H 6.344503 4.083068 3.386824 2.227719 1.099895 27 H 5.149791 2.811327 2.744340 2.192519 1.097805 28 H 4.877416 3.352176 2.650192 2.178710 1.099144 29 C 5.672735 3.770288 2.381879 1.551944 2.510260 30 H 5.749380 3.977753 2.600005 2.178786 3.469260 31 H 6.726492 4.642567 3.352294 2.225107 2.815838 32 H 5.426768 4.089496 2.676583 2.185310 2.715917 33 C 5.883573 2.962861 2.429546 1.552930 2.531240 34 H 6.062041 3.293364 2.708836 2.187186 3.490190 35 H 5.734732 2.645974 2.697389 2.187437 2.809599 36 H 6.887800 3.980981 3.388167 2.225007 2.771813 37 Br 4.951122 4.290720 5.741705 6.572715 6.798555 26 27 28 29 30 26 H 0.000000 27 H 1.773899 0.000000 28 H 1.783538 1.774599 0.000000 29 C 2.755478 3.478036 2.772480 0.000000 30 H 3.791435 4.329353 3.746164 1.097046 0.000000 31 H 2.612479 3.809486 3.213437 1.099813 1.781280 32 H 3.027104 3.747056 2.522784 1.097620 1.772898 33 C 2.824793 2.767082 3.486338 2.514194 2.792734 34 H 3.816152 3.791465 4.331826 2.736875 2.564558 35 H 3.224581 2.597476 3.793315 3.477957 3.777092 36 H 2.617743 3.076695 3.799535 2.806429 3.219434 37 Br 7.690232 6.001475 7.129618 8.004319 8.128371 31 32 33 34 35 31 H 0.000000 32 H 1.779648 0.000000 33 C 2.744923 3.476354 0.000000 34 H 3.034387 3.766981 1.097813 0.000000 35 H 3.778332 4.331740 1.097370 1.773846 0.000000 36 H 2.586524 3.793312 1.099574 1.781039 1.772548 37 Br 8.770795 8.373449 6.453362 6.665439 5.549778 36 37 36 H 0.000000 37 Br 7.315578 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539224 2.306892 -0.305917 2 6 0 -0.545272 3.633043 0.464080 3 6 0 -1.578064 4.636169 -0.061881 4 1 0 -1.478587 5.612509 0.427729 5 1 0 -1.463346 4.792469 -1.142143 6 1 0 -2.600195 4.277434 0.111340 7 1 0 -0.746948 3.431642 1.526756 8 1 0 0.456840 4.084953 0.426770 9 6 0 0.402892 1.256384 0.294873 10 1 0 1.426616 1.657278 0.371621 11 1 0 0.072233 1.053000 1.324006 12 6 0 0.428238 -0.047061 -0.507123 13 6 0 1.276112 -1.119876 -0.037169 14 1 0 1.386063 -1.941381 -0.742645 15 6 0 1.206483 -1.582796 1.390733 16 1 0 0.207895 -2.007748 1.573898 17 1 0 1.951253 -2.357093 1.591031 18 1 0 1.363419 -0.768543 2.103731 19 1 0 0.625932 0.154041 -1.568948 20 1 0 -1.547906 1.873021 -0.335733 21 1 0 -0.254850 2.497829 -1.352730 22 1 0 -0.753982 -0.450976 -0.548151 23 8 0 -2.185713 -0.490876 -0.827145 24 6 0 -2.988827 -1.373258 -0.129669 25 6 0 -3.063349 -1.004064 1.376630 26 1 0 -3.766101 -1.633802 1.941730 27 1 0 -2.075780 -1.104399 1.845476 28 1 0 -3.377808 0.044197 1.478527 29 6 0 -4.425148 -1.294024 -0.712109 30 1 0 -4.391211 -1.470915 -1.794269 31 1 0 -5.111754 -2.026365 -0.262847 32 1 0 -4.840350 -0.291055 -0.549530 33 6 0 -2.489177 -2.836675 -0.272320 34 1 0 -2.495907 -3.134705 -1.328884 35 1 0 -1.457851 -2.919628 0.093337 36 1 0 -3.100572 -3.554926 0.292811 37 35 0 3.524303 -0.495378 -0.224757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5050565 0.2655832 0.1885149 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1136.1475784632 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999988 0.000379 -0.000241 0.004964 Ang= 0.57 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= 20877132. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 941. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1618 1280. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1021. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1908 1408. Error on total polarization charges = 0.00996 SCF Done: E(RB3LYP) = -3080.64256244 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0068 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 0.000235267 0.000800343 0.000169788 2 6 -0.000164645 0.000291942 0.000084867 3 6 0.000148793 -0.000230923 -0.000071369 4 1 0.000020806 0.000431951 0.000074964 5 1 -0.000012657 -0.000321031 0.000267057 6 1 0.000142210 -0.000125855 -0.000407177 7 1 0.000095299 -0.000321887 0.000324218 8 1 -0.000177799 -0.000009248 -0.000323894 9 6 -0.000641360 0.000873460 0.000111073 10 1 0.000298396 -0.000160736 -0.000005778 11 1 -0.000555021 -0.000289027 0.000309935 12 6 0.001836538 -0.001421940 -0.000439315 13 6 0.002997981 0.000364297 -0.002220661 14 1 0.000186512 -0.000628509 0.000073208 15 6 -0.004144859 0.000420530 0.002367856 16 1 0.000004928 -0.000402775 0.000168483 17 1 -0.000054943 0.000848105 -0.000091646 18 1 0.000860077 0.000244233 -0.000251712 19 1 0.000252039 -0.000310247 0.000504225 20 1 0.000142258 -0.001412271 -0.000387083 21 1 0.000106237 -0.000117123 0.000305385 22 1 -0.001771642 -0.001318774 0.001400868 23 8 0.001495011 0.000138229 -0.001977283 24 6 0.001047783 0.000922109 0.000562402 25 6 -0.000640869 0.000266859 -0.000041051 26 1 0.000117166 0.000074510 0.000146309 27 1 0.000085240 -0.000287527 0.000208651 28 1 -0.001066287 0.000840444 -0.000950711 29 6 -0.000075059 0.000249077 0.000069591 30 1 -0.000081516 0.000234599 -0.000244207 31 1 0.000119723 0.000069964 0.000272215 32 1 0.000246740 -0.000069155 -0.000376544 33 6 -0.000595604 0.000329890 0.001228687 34 1 -0.000283811 -0.000217858 0.000193266 35 1 0.000026838 0.000009801 -0.000326732 36 1 0.000492887 0.000123494 -0.000568131 37 35 -0.000692658 0.000111047 -0.000159755 ------------------------------------------------------------------- Cartesian Forces: Max 0.004144859 RMS 0.000814672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004691893 RMS 0.000721955 Search for a saddle point. Step number 103 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 102 103 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 --- -0.02775 -0.00027 0.00181 0.00226 0.00259 Eigenvalues --- 0.00294 0.00348 0.00415 0.00538 0.00801 Eigenvalues --- 0.00930 0.01586 0.02235 0.02534 0.02902 Eigenvalues --- 0.03407 0.03486 0.03654 0.03903 0.04005 Eigenvalues --- 0.04029 0.04176 0.04219 0.04485 0.04592 Eigenvalues --- 0.04619 0.04621 0.04718 0.04726 0.04864 Eigenvalues --- 0.04908 0.04970 0.04998 0.05673 0.06134 Eigenvalues --- 0.06434 0.06615 0.07060 0.07159 0.07499 Eigenvalues --- 0.07634 0.07754 0.07942 0.08854 0.09914 Eigenvalues --- 0.10237 0.11438 0.11778 0.11798 0.12007 Eigenvalues --- 0.12243 0.12367 0.12495 0.12724 0.12943 Eigenvalues --- 0.13404 0.13629 0.13684 0.14368 0.14514 Eigenvalues --- 0.14611 0.14904 0.16135 0.16468 0.17301 Eigenvalues --- 0.17761 0.18383 0.19046 0.20296 0.22331 Eigenvalues --- 0.23087 0.24381 0.24702 0.25809 0.27935 Eigenvalues --- 0.28476 0.29613 0.31447 0.31952 0.32309 Eigenvalues --- 0.32397 0.32496 0.32697 0.32779 0.32906 Eigenvalues --- 0.33030 0.33065 0.33217 0.33281 0.33333 Eigenvalues --- 0.33459 0.33568 0.33620 0.33707 0.33899 Eigenvalues --- 0.33962 0.34051 0.34123 0.34329 0.34342 Eigenvalues --- 0.34484 0.38089 0.43623 0.57188 1.32048 Eigenvectors required to have negative eigenvalues: R24 R19 R16 A71 D38 1 0.69081 -0.39354 -0.39216 0.11408 0.11327 D40 R14 A36 D53 R23 1 -0.10847 0.10521 0.10370 0.10280 -0.09581 RFO step: Lambda0=4.641989745D-05 Lambda=-1.38726669D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13459128 RMS(Int)= 0.00542984 Iteration 2 RMS(Cart)= 0.00892381 RMS(Int)= 0.00019711 Iteration 3 RMS(Cart)= 0.00004575 RMS(Int)= 0.00019441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89789 -0.00001 0.00000 -0.00124 -0.00124 2.89665 R2 2.89819 0.00051 0.00000 0.00112 0.00112 2.89931 R3 2.07575 -0.00105 0.00000 -0.00278 -0.00278 2.07297 R4 2.08140 -0.00004 0.00000 0.00013 0.00013 2.08152 R5 2.89662 0.00025 0.00000 0.00143 0.00143 2.89806 R6 2.07914 -0.00008 0.00000 -0.00089 -0.00089 2.07825 R7 2.07856 -0.00003 0.00000 -0.00010 -0.00010 2.07846 R8 2.07255 -0.00003 0.00000 -0.00036 -0.00036 2.07219 R9 2.07402 0.00002 0.00000 0.00003 0.00003 2.07405 R10 2.07306 -0.00001 0.00000 -0.00011 -0.00011 2.07296 R11 2.08266 0.00001 0.00000 0.00043 0.00043 2.08309 R12 2.07854 0.00016 0.00000 0.00000 0.00000 2.07854 R13 2.89246 0.00037 0.00000 -0.00078 -0.00078 2.89168 R14 2.73239 0.00085 0.00000 -0.01029 -0.01029 2.72210 R15 2.07612 0.00005 0.00000 -0.00143 -0.00143 2.07469 R16 2.36214 0.00097 0.00000 0.03036 0.03036 2.39249 R17 2.05681 -0.00006 0.00000 -0.00133 -0.00133 2.05548 R18 2.83965 0.00364 0.00000 -0.00066 -0.00112 2.83854 R19 4.42355 0.00019 0.00000 0.10432 0.10449 4.52805 R20 2.07983 -0.00042 0.00000 -0.00101 -0.00101 2.07881 R21 2.06520 -0.00004 0.00000 -0.00162 -0.00162 2.06358 R22 2.06664 -0.00026 0.00000 -0.00030 -0.00005 2.06659 R23 6.02520 0.00003 0.00000 0.17506 0.17506 6.20026 R24 2.75750 0.00285 0.00000 -0.00859 -0.00858 2.74892 R25 2.61170 0.00265 0.00000 0.01476 0.01476 2.62645 R26 2.93413 0.00031 0.00000 0.00021 0.00021 2.93434 R27 2.93275 0.00051 0.00000 -0.00268 -0.00268 2.93007 R28 2.93461 -0.00010 0.00000 -0.00308 -0.00308 2.93153 R29 2.07850 0.00004 0.00000 -0.00093 -0.00093 2.07757 R30 2.07455 0.00013 0.00000 0.00131 0.00131 2.07586 R31 2.07708 -0.00153 0.00000 -0.00788 -0.00788 2.06920 R32 2.07312 0.00006 0.00000 0.00074 0.00074 2.07386 R33 2.07835 -0.00000 0.00000 -0.00080 -0.00080 2.07755 R34 2.07420 -0.00008 0.00000 -0.00238 -0.00238 2.07182 R35 2.07457 -0.00020 0.00000 -0.00098 -0.00098 2.07358 R36 2.07373 -0.00011 0.00000 -0.00135 -0.00135 2.07238 R37 2.07789 0.00003 0.00000 -0.00020 -0.00020 2.07769 A1 1.98022 0.00011 0.00000 0.00469 0.00462 1.98484 A2 1.93007 0.00003 0.00000 0.00900 0.00891 1.93898 A3 1.90532 -0.00012 0.00000 -0.00641 -0.00641 1.89891 A4 1.87987 0.00043 0.00000 0.00717 0.00708 1.88695 A5 1.90970 -0.00026 0.00000 -0.01108 -0.01108 1.89862 A6 1.85434 -0.00021 0.00000 -0.00396 -0.00391 1.85043 A7 1.97829 -0.00033 0.00000 -0.00314 -0.00314 1.97514 A8 1.90435 0.00014 0.00000 0.00360 0.00360 1.90795 A9 1.91206 0.00005 0.00000 -0.00271 -0.00271 1.90935 A10 1.90467 0.00020 0.00000 0.00323 0.00323 1.90790 A11 1.91065 0.00007 0.00000 0.00047 0.00046 1.91111 A12 1.84936 -0.00012 0.00000 -0.00129 -0.00129 1.84807 A13 1.94796 0.00010 0.00000 0.00187 0.00187 1.94983 A14 1.93961 -0.00004 0.00000 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1.91685 0.00108 0.00000 0.00195 0.00248 1.91933 A34 1.96934 0.00061 0.00000 0.00931 0.00950 1.97884 A35 1.62322 -0.00027 0.00000 -0.03172 -0.03170 1.59151 A36 1.77505 -0.00105 0.00000 -0.01098 -0.01130 1.76375 A37 1.89561 -0.00020 0.00000 -0.01026 -0.00972 1.88589 A38 1.93997 0.00077 0.00000 0.00739 0.00721 1.94718 A39 1.96438 -0.00046 0.00000 0.01011 0.00904 1.97342 A40 1.89047 -0.00032 0.00000 -0.00838 -0.00844 1.88204 A41 1.88513 0.00002 0.00000 -0.00976 -0.00955 1.87557 A42 1.88623 0.00018 0.00000 0.00974 0.01005 1.89628 A43 1.25025 0.00012 0.00000 -0.04711 -0.04766 1.20259 A44 2.08418 -0.00022 0.00000 -0.03060 -0.03060 2.05358 A45 1.94515 0.00092 0.00000 0.00469 0.00469 1.94984 A46 1.89211 -0.00015 0.00000 -0.00305 -0.00307 1.88904 A47 1.94801 -0.00014 0.00000 0.00498 0.00499 1.95300 A48 1.88339 0.00028 0.00000 0.00882 0.00879 1.89218 A49 1.90565 -0.00111 0.00000 -0.01261 -0.01259 1.89306 A50 1.88748 0.00021 0.00000 -0.00275 -0.00272 1.88476 A51 1.97464 0.00006 0.00000 -0.00082 -0.00082 1.97382 A52 1.92774 -0.00003 0.00000 -0.00107 -0.00107 1.92667 A53 1.90757 0.00046 0.00000 0.00630 0.00630 1.91387 A54 1.87865 0.00008 0.00000 0.00412 0.00412 1.88278 A55 1.89190 -0.00046 0.00000 -0.00500 -0.00500 1.88690 A56 1.88067 -0.00015 0.00000 -0.00387 -0.00386 1.87681 A57 1.91064 0.00010 0.00000 0.01419 0.01420 1.92485 A58 1.97195 -0.00004 0.00000 -0.00281 -0.00283 1.96912 A59 1.91894 0.00043 0.00000 -0.00829 -0.00829 1.91065 A60 1.89114 -0.00009 0.00000 -0.00197 -0.00199 1.88915 A61 1.88089 -0.00021 0.00000 -0.00172 -0.00169 1.87920 A62 1.88788 -0.00021 0.00000 0.00053 0.00050 1.88838 A63 1.92012 -0.00004 0.00000 -0.00198 -0.00199 1.91813 A64 1.92091 0.00042 0.00000 0.01303 0.01303 1.93394 A65 1.97083 0.00003 0.00000 -0.00397 -0.00399 1.96684 A66 1.88171 -0.00033 0.00000 -0.00559 -0.00559 1.87613 A67 1.89010 -0.00019 0.00000 -0.00319 -0.00321 1.88689 A68 1.87751 0.00008 0.00000 0.00140 0.00139 1.87890 A69 0.74912 0.00054 0.00000 -0.02410 -0.02393 0.72519 A70 2.85908 0.00469 0.00000 0.01672 0.01673 2.87581 A71 2.95350 0.00124 0.00000 0.02885 0.02875 2.98226 D1 -3.05151 -0.00061 0.00000 -0.13937 -0.13938 3.09229 D2 -0.92527 -0.00047 0.00000 -0.13475 -0.13477 -1.06004 D3 1.09210 -0.00050 0.00000 -0.13578 -0.13580 0.95630 D4 -0.93717 0.00005 0.00000 -0.12018 -0.12015 -1.05732 D5 1.18907 0.00019 0.00000 -0.11556 -0.11554 1.07353 D6 -3.07675 0.00016 0.00000 -0.11659 -0.11657 3.08987 D7 1.09695 -0.00026 0.00000 -0.12361 -0.12362 0.97334 D8 -3.05999 -0.00012 0.00000 -0.11899 -0.11900 3.10420 D9 -1.04262 -0.00016 0.00000 -0.12002 -0.12003 -1.16265 D10 -0.97187 -0.00010 0.00000 -0.03058 -0.03049 -1.00236 D11 1.05038 -0.00019 0.00000 -0.03163 -0.03165 1.01872 D12 -3.11290 0.00012 0.00000 -0.00990 -0.00993 -3.12282 D13 -3.11416 -0.00052 0.00000 -0.05030 -0.05024 3.11878 D14 -1.09192 -0.00061 0.00000 -0.05135 -0.05140 -1.14332 D15 1.02800 -0.00030 0.00000 -0.02962 -0.02968 0.99832 D16 1.16043 -0.00036 0.00000 -0.04375 -0.04367 1.11676 D17 -3.10051 -0.00046 0.00000 -0.04480 -0.04483 3.13784 D18 -0.98060 -0.00015 0.00000 -0.02308 -0.02310 -1.00370 D19 -3.02401 -0.00019 0.00000 0.05053 0.05053 -2.97349 D20 -0.92653 -0.00020 0.00000 0.04995 0.04995 -0.87658 D21 1.15970 -0.00021 0.00000 0.04852 0.04852 1.20822 D22 1.13312 -0.00029 0.00000 0.04570 0.04570 1.17882 D23 -3.05259 -0.00030 0.00000 0.04513 0.04513 -3.00746 D24 -0.96635 -0.00032 0.00000 0.04370 0.04369 -0.92266 D25 -0.88366 -0.00031 0.00000 0.04518 0.04518 -0.83847 D26 1.21382 -0.00031 0.00000 0.04461 0.04461 1.25843 D27 -2.98313 -0.00033 0.00000 0.04318 0.04318 -2.93995 D28 -3.13680 -0.00044 0.00000 0.01432 0.01429 -3.12251 D29 0.90763 -0.00081 0.00000 -0.00133 -0.00131 0.90632 D30 -0.99805 -0.00226 0.00000 -0.00575 -0.00571 -1.00376 D31 0.99478 0.00054 0.00000 0.04059 0.04054 1.03532 D32 -1.24397 0.00017 0.00000 0.02494 0.02493 -1.21903 D33 3.13353 -0.00127 0.00000 0.02052 0.02054 -3.12911 D34 -1.03449 0.00063 0.00000 0.04441 0.04438 -0.99011 D35 3.00995 0.00026 0.00000 0.02876 0.02877 3.03872 D36 1.10427 -0.00118 0.00000 0.02434 0.02437 1.12864 D37 -2.95800 0.00030 0.00000 -0.00214 -0.00212 -2.96011 D38 0.89113 -0.00018 0.00000 -0.04136 -0.04158 0.84955 D39 -1.16289 0.00038 0.00000 -0.03764 -0.03746 -1.20035 D40 -0.71469 -0.00007 0.00000 0.00766 0.00773 -0.70697 D41 3.13443 -0.00054 0.00000 -0.03157 -0.03174 3.10269 D42 1.08041 0.00002 0.00000 -0.02785 -0.02761 1.05280 D43 1.21252 -0.00042 0.00000 -0.00277 -0.00278 1.20974 D44 -1.22154 -0.00089 0.00000 -0.04199 -0.04225 -1.26378 D45 3.00763 -0.00033 0.00000 -0.03827 -0.03812 2.96951 D46 -1.77096 -0.00042 0.00000 -0.11232 -0.11207 -1.88303 D47 0.51774 -0.00040 0.00000 -0.11620 -0.11648 0.40126 D48 2.55285 -0.00068 0.00000 -0.11511 -0.11508 2.43776 D49 1.12109 -0.00030 0.00000 0.07697 0.07705 1.19814 D50 -3.08397 -0.00036 0.00000 0.06465 0.06488 -3.01909 D51 -0.96533 0.00010 0.00000 0.08973 0.08989 -0.87543 D52 -1.32121 -0.00041 0.00000 0.04067 0.04057 -1.28063 D53 0.75692 -0.00047 0.00000 0.02835 0.02840 0.78532 D54 2.87556 -0.00001 0.00000 0.05343 0.05341 2.92897 D55 -3.03780 0.00021 0.00000 0.07863 0.07870 -2.95910 D56 -0.95968 0.00015 0.00000 0.06631 0.06653 -0.89315 D57 1.15897 0.00061 0.00000 0.09139 0.09154 1.25051 D58 1.81019 -0.00002 0.00000 -0.00506 -0.00434 1.80585 D59 -2.43113 -0.00028 0.00000 -0.01530 -0.01471 -2.44584 D60 -0.44037 0.00012 0.00000 -0.01528 -0.01392 -0.45429 D61 -0.76726 -0.00046 0.00000 -0.05050 -0.04985 -0.81711 D62 -2.85975 0.00006 0.00000 -0.03743 -0.03690 -2.89665 D63 1.38173 0.00033 0.00000 -0.02754 -0.02716 1.35457 D64 0.64891 0.00101 0.00000 0.03813 0.03787 0.68678 D65 1.15903 -0.00081 0.00000 0.07565 0.07567 1.23470 D66 -3.05384 -0.00001 0.00000 0.08735 0.08734 -2.96650 D67 -0.97679 0.00007 0.00000 0.08501 0.08501 -0.89178 D68 3.05176 0.00033 0.00000 -0.01970 -0.01968 3.03208 D69 -1.12421 0.00045 0.00000 -0.01573 -0.01571 -1.13992 D70 0.94198 0.00054 0.00000 -0.01724 -0.01722 0.92476 D71 0.97624 -0.00021 0.00000 -0.02425 -0.02428 0.95196 D72 3.08345 -0.00008 0.00000 -0.02028 -0.02031 3.06314 D73 -1.13354 0.00001 0.00000 -0.02180 -0.02182 -1.15536 D74 -1.07140 -0.00001 0.00000 -0.01906 -0.01905 -1.09045 D75 1.03581 0.00012 0.00000 -0.01509 -0.01508 1.02073 D76 3.10200 0.00021 0.00000 -0.01660 -0.01659 3.08541 D77 0.95305 -0.00020 0.00000 0.20720 0.20719 1.16025 D78 3.06225 -0.00027 0.00000 0.21283 0.21283 -3.00811 D79 -1.11002 -0.00025 0.00000 0.20570 0.20572 -0.90430 D80 3.06206 0.00099 0.00000 0.21620 0.21619 -3.00494 D81 -1.11193 0.00092 0.00000 0.22183 0.22182 -0.89011 D82 0.99898 0.00093 0.00000 0.21470 0.21472 1.21370 D83 -1.16177 -0.00007 0.00000 0.20459 0.20457 -0.95721 D84 0.94742 -0.00014 0.00000 0.21021 0.21020 1.15762 D85 3.05834 -0.00012 0.00000 0.20309 0.20310 -3.02175 D86 -1.04969 0.00031 0.00000 0.05146 0.05147 -0.99823 D87 1.02135 0.00014 0.00000 0.05138 0.05138 1.07273 D88 3.11966 0.00055 0.00000 0.05966 0.05966 -3.10387 D89 3.07516 0.00002 0.00000 0.05101 0.05104 3.12619 D90 -1.13698 -0.00015 0.00000 0.05094 0.05095 -1.08603 D91 0.96133 0.00026 0.00000 0.05921 0.05923 1.02055 D92 1.03010 0.00018 0.00000 0.04894 0.04892 1.07903 D93 3.10114 0.00001 0.00000 0.04886 0.04884 -3.13320 D94 -1.08373 0.00043 0.00000 0.05714 0.05712 -1.02662 Item Value Threshold Converged? Maximum Force 0.004692 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.560644 0.001800 NO RMS Displacement 0.134341 0.001200 NO Predicted change in Energy=-9.299668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247125 -0.079618 -0.162612 2 6 0 0.621150 -0.309720 1.305979 3 6 0 2.135156 -0.385192 1.538300 4 1 0 2.373461 -0.716510 2.556077 5 1 0 2.604577 -1.090044 0.840143 6 1 0 2.609538 0.592040 1.385638 7 1 0 0.198788 0.499039 1.919982 8 1 0 0.148383 -1.236629 1.662425 9 6 0 -1.265310 -0.070412 -0.420235 10 1 0 -1.705000 -1.021844 -0.078808 11 1 0 -1.733727 0.716080 0.189547 12 6 0 -1.600555 0.135252 -1.899039 13 6 0 -2.986119 0.190149 -2.289110 14 1 0 -3.149128 0.158891 -3.364085 15 6 0 -3.970178 1.061574 -1.562117 16 1 0 -3.716319 2.111128 -1.772177 17 1 0 -4.991413 0.888832 -1.908094 18 1 0 -3.941194 0.927760 -0.477129 19 1 0 -1.051455 -0.583565 -2.521234 20 1 0 0.661800 0.866352 -0.532102 21 1 0 0.706257 -0.872330 -0.774246 22 1 0 -1.064429 1.227803 -2.248029 23 8 0 -0.078863 2.260746 -2.526838 24 6 0 -0.543942 3.548127 -2.767793 25 6 0 -1.099905 4.209122 -1.477395 26 1 0 -1.372654 5.264980 -1.616893 27 1 0 -1.992853 3.673631 -1.127269 28 1 0 -0.349099 4.153684 -0.682293 29 6 0 0.641595 4.403473 -3.284526 30 1 0 0.969024 4.044820 -4.268667 31 1 0 0.391080 5.470285 -3.372922 32 1 0 1.489391 4.306784 -2.596122 33 6 0 -1.656416 3.568546 -3.848773 34 1 0 -1.282675 3.120101 -4.777894 35 1 0 -2.524592 2.981712 -3.525428 36 1 0 -2.007432 4.585172 -4.077010 37 35 0 -3.997266 -1.965815 -2.022861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532841 0.000000 3 C 2.559519 1.533585 0.000000 4 H 3.509730 2.190620 1.096554 0.000000 5 H 2.753917 2.181717 1.097541 1.771262 0.000000 6 H 2.903308 2.184767 1.096962 1.771430 1.768331 7 H 2.162032 1.099764 2.162652 2.571260 3.078808 8 H 2.163143 1.099874 2.165091 2.453591 2.594325 9 C 1.534247 2.568232 3.936764 4.745158 4.195739 10 H 2.169241 2.799238 4.215111 4.865151 4.406992 11 H 2.163545 2.800737 4.242663 4.951946 4.744074 12 C 2.544655 3.925062 5.103107 6.030453 5.166005 13 C 3.879257 5.117316 6.419310 7.281687 6.533529 14 H 4.673420 6.020307 7.228628 8.143319 7.234673 15 C 4.587655 5.584506 6.998630 7.769354 7.323095 16 H 4.806137 5.843730 7.171515 7.988413 7.551519 17 H 5.605968 6.577815 8.018026 8.760554 8.316719 18 H 4.319230 5.052308 6.535123 7.195751 6.975232 19 H 2.739228 4.185709 5.164655 6.125913 4.992189 20 H 1.096968 2.182508 2.832614 3.869378 3.079760 21 H 1.101494 2.156643 2.761689 3.727586 2.501453 22 H 2.788994 4.223284 5.213002 6.219234 5.326427 23 O 3.342624 4.667740 5.331812 6.380750 5.455750 24 C 4.535779 5.730274 6.418022 7.419027 6.666559 25 C 4.683635 5.579349 6.377128 7.252242 6.868430 26 H 5.770905 6.602705 7.361006 8.199102 7.889342 27 H 4.476040 5.349840 6.373363 7.204517 6.906494 28 H 4.306553 4.981625 5.630626 6.451214 6.207954 29 C 5.477230 6.579311 6.958569 7.957777 7.144572 30 H 5.864453 7.082352 7.396333 8.439185 7.425753 31 H 6.413130 7.439993 7.838910 8.795413 8.104776 32 H 5.167757 6.106746 6.286899 7.249843 6.494406 33 C 5.524523 6.841033 7.683009 8.696190 7.864125 34 H 5.820593 7.238904 7.991430 9.048427 8.024860 35 H 5.325664 6.638653 7.660982 8.640167 7.870565 36 H 6.493520 7.736018 8.567220 9.554993 8.812326 37 Br 5.003310 5.929046 7.265455 7.944406 7.249006 6 7 8 9 10 6 H 0.000000 7 H 2.471010 0.000000 8 H 3.078624 1.755398 0.000000 9 C 4.326022 2.818595 2.774178 0.000000 10 H 4.833680 3.151612 2.552069 1.102326 0.000000 11 H 4.506658 2.603100 3.086224 1.099917 1.758754 12 C 5.359351 4.237322 4.198198 1.530211 2.159402 13 C 6.706465 5.287297 5.241701 2.553776 2.827654 14 H 7.477281 6.264632 6.171456 3.502514 3.777921 15 C 7.225122 5.460928 5.713314 3.146680 3.416411 16 H 7.231590 5.617734 6.159537 3.548846 4.090038 17 H 8.289223 6.460982 6.609364 4.125253 4.218705 18 H 6.818703 4.803061 5.097736 2.856561 2.993355 19 H 5.481657 4.739150 4.401035 2.173305 2.566058 20 H 2.747118 2.522304 3.082544 2.145645 3.061454 21 H 3.229853 3.065460 2.526124 2.157654 2.513991 22 H 5.206320 4.415782 4.778702 2.250898 3.190103 23 O 5.031853 4.791129 5.461978 3.358530 4.405969 24 C 5.994487 5.641261 6.557441 4.373239 5.428013 25 C 5.919477 5.195526 6.408814 4.411276 5.448411 26 H 6.834429 6.139471 7.438978 5.468996 6.480764 27 H 6.082179 4.916000 6.039697 3.879055 4.819710 28 H 5.071014 4.519784 5.899209 4.330254 5.384120 29 C 6.341155 6.521317 7.518399 5.644119 6.724373 30 H 6.825257 7.173925 7.984047 6.061172 7.097634 31 H 7.166779 7.263959 8.390251 6.493173 7.575782 32 H 5.559538 6.046468 7.117791 5.610944 6.703378 33 C 7.379500 6.792805 7.531289 5.014963 5.940259 34 H 7.715538 7.343449 7.906120 5.400820 6.278174 35 H 7.495892 6.575178 7.200905 4.532491 5.345968 36 H 8.191583 7.584708 8.454704 5.966339 6.893163 37 Br 7.861955 6.263257 5.594591 3.691144 3.150381 11 12 13 14 15 11 H 0.000000 12 C 2.171931 0.000000 13 C 2.826452 1.440471 0.000000 14 H 3.865504 2.131900 1.087713 0.000000 15 C 2.861714 2.566457 1.502089 2.176246 0.000000 16 H 3.118524 2.897695 2.119097 2.582074 1.100061 17 H 3.878461 3.473597 2.157437 2.459011 1.091998 18 H 2.315638 2.851050 2.177042 3.090800 1.093593 19 H 3.082678 1.097878 2.096530 2.379469 3.485015 20 H 2.506374 2.742494 4.105075 4.800396 4.749133 21 H 3.066833 2.757130 4.130051 4.757592 5.121501 22 H 2.579069 1.266053 2.184332 2.595019 2.990232 23 O 3.536003 2.688383 3.577153 3.813831 4.184619 24 C 4.264028 3.676803 4.179639 4.316188 4.401783 25 C 3.921960 4.126118 4.513184 4.915617 4.260599 26 H 4.907758 5.142533 5.367407 5.681609 4.941534 27 H 3.247808 3.642752 3.804089 4.323623 3.304807 28 H 3.807155 4.381142 5.024475 5.566915 4.842257 29 C 5.595373 5.016424 5.648297 5.691431 5.950078 30 H 6.185551 5.244292 5.866881 5.733925 6.373452 31 H 6.309394 5.882305 6.360814 6.383107 6.460365 32 H 5.571499 5.237878 6.088606 6.269820 6.434862 33 C 4.944752 3.948682 3.951484 3.753513 4.106970 34 H 5.536988 4.159107 4.204805 3.775085 4.669200 35 H 4.422624 3.406071 3.087768 2.895582 3.103424 36 H 5.766133 4.971005 4.844650 4.626412 4.753188 37 Br 4.148604 3.189677 2.396140 2.651904 3.062369 16 17 18 19 20 16 H 0.000000 17 H 1.771538 0.000000 18 H 1.768637 1.775425 0.000000 19 H 3.863154 4.250548 3.848774 0.000000 20 H 4.717540 5.818305 4.603733 2.999025 0.000000 21 H 5.427345 6.070482 4.992736 2.494976 1.756025 22 H 2.835352 3.956218 3.391444 1.831901 2.460675 23 O 3.717928 5.137912 4.571188 3.006006 2.543991 24 C 3.622181 5.252707 4.863618 4.170040 3.693785 25 C 3.366615 5.133582 4.454301 4.905282 3.895035 26 H 3.932386 5.686026 5.167972 5.926759 4.966256 27 H 2.414054 4.166072 3.429070 4.577453 3.909248 28 H 4.086326 5.806284 4.832373 5.129965 3.442532 29 C 5.151064 6.780711 6.400313 5.321614 4.481904 30 H 5.650139 7.145585 6.942771 5.343950 4.915177 31 H 5.542297 7.218495 6.912941 6.281351 5.416617 32 H 5.709572 7.359117 6.737892 5.511535 4.096542 33 C 3.267954 4.697798 4.854065 4.400950 4.865829 34 H 3.996872 5.193173 5.510958 4.343168 5.185278 35 H 2.291729 3.616783 3.939240 3.986194 4.856732 36 H 3.788594 5.222190 5.484090 5.481803 5.789714 37 Br 4.094294 3.024981 3.281037 3.291928 5.652471 21 22 23 24 25 21 H 0.000000 22 H 3.117358 0.000000 23 O 3.674800 1.454664 0.000000 24 C 5.007761 2.434125 1.389859 0.000000 25 C 5.438547 3.079513 2.437217 1.552783 0.000000 26 H 6.534409 4.097821 3.395190 2.226863 1.099403 27 H 5.298639 2.846076 2.760143 2.192352 1.098496 28 H 5.136443 3.394703 2.656800 2.180361 1.094975 29 C 5.842925 3.750963 2.384204 1.550525 2.517204 30 H 6.038078 4.019141 2.704618 2.188240 3.478314 31 H 6.861575 4.624127 3.352289 2.221517 2.721506 32 H 5.545787 4.015382 2.578855 2.177034 2.822329 33 C 5.895450 2.896880 2.438550 1.551301 2.518626 34 H 5.993709 3.166802 2.693493 2.183904 3.480326 35 H 5.732455 2.615344 2.738351 2.194951 2.780416 36 H 6.932293 3.937811 3.394903 2.220656 2.779032 37 Br 4.987773 4.341823 5.785472 6.548582 6.842666 26 27 28 29 30 26 H 0.000000 27 H 1.776730 0.000000 28 H 1.776547 1.769289 0.000000 29 C 2.753251 3.482347 2.795618 0.000000 30 H 3.742212 4.333460 3.822483 1.097440 0.000000 31 H 2.497308 3.735513 3.085577 1.099391 1.779980 32 H 3.173063 3.832027 2.658237 1.096360 1.771105 33 C 2.817747 2.744233 3.475351 2.509250 2.701127 34 H 3.821064 3.760028 4.325945 2.753181 2.486879 35 H 3.191047 2.551992 3.766923 3.479106 3.726655 36 H 2.630068 3.087408 3.802677 2.770991 3.031172 37 Br 7.703103 6.051703 7.249449 7.979890 8.113903 31 32 33 34 35 31 H 0.000000 32 H 1.778605 0.000000 33 C 2.834658 3.465578 0.000000 34 H 3.209169 3.721920 1.097293 0.000000 35 H 3.836326 4.327989 1.096657 1.769232 0.000000 36 H 2.651797 3.807663 1.099469 1.778467 1.772788 37 Br 8.739326 8.353294 6.280341 6.389503 5.376291 36 37 36 H 0.000000 37 Br 7.148034 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477523 2.404399 -0.263790 2 6 0 -0.446220 3.728210 0.508316 3 6 0 -1.290709 4.828447 -0.146056 4 1 0 -1.119839 5.804489 0.323599 5 1 0 -1.050438 4.925438 -1.212573 6 1 0 -2.361936 4.604598 -0.070632 7 1 0 -0.801809 3.558966 1.535153 8 1 0 0.594440 4.071458 0.602810 9 6 0 0.417368 1.315258 0.341897 10 1 0 1.456726 1.678283 0.397300 11 1 0 0.107128 1.124664 1.379800 12 6 0 0.381489 0.017903 -0.468737 13 6 0 1.156547 -1.104403 -0.005411 14 1 0 1.225234 -1.924110 -0.717087 15 6 0 1.096879 -1.560068 1.424653 16 1 0 0.098732 -1.985672 1.605479 17 1 0 1.834534 -2.338933 1.628848 18 1 0 1.240954 -0.745730 2.140222 19 1 0 0.588503 0.220493 -1.527717 20 1 0 -1.498834 2.009419 -0.329003 21 1 0 -0.156817 2.590722 -1.300959 22 1 0 -0.828728 -0.350757 -0.517277 23 8 0 -2.260018 -0.376569 -0.775712 24 6 0 -3.013570 -1.354001 -0.136577 25 6 0 -3.136432 -1.080112 1.386914 26 1 0 -3.817282 -1.776696 1.896719 27 1 0 -2.152752 -1.155895 1.869951 28 1 0 -3.506252 -0.062390 1.549536 29 6 0 -4.436924 -1.348641 -0.751527 30 1 0 -4.400330 -1.675836 -1.798418 31 1 0 -5.137328 -2.001471 -0.211243 32 1 0 -4.838111 -0.328446 -0.735544 33 6 0 -2.411619 -2.770026 -0.334224 34 1 0 -2.328915 -2.994588 -1.405103 35 1 0 -1.403508 -2.827956 0.093575 36 1 0 -3.018458 -3.558060 0.134369 37 35 0 3.494844 -0.637464 -0.241681 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4782407 0.2691087 0.1867985 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1130.6731074649 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999907 -0.000541 0.002209 0.013469 Ang= -1.57 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= 20988075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 2645 2644. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 4.16D-15 for 2645 2644. Error on total polarization charges = 0.01048 SCF Done: E(RB3LYP) = -3080.64226913 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0068 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 -0.000684144 -0.000169025 -0.000357400 2 6 0.000227988 0.000684168 0.000092745 3 6 0.000079835 0.000187632 -0.000017780 4 1 -0.000030695 0.000606188 0.000217988 5 1 -0.000037985 -0.000460123 0.000538858 6 1 0.000092193 -0.000096668 -0.000549399 7 1 -0.000201544 -0.000303681 0.000452967 8 1 0.000203116 -0.000351732 -0.000694891 9 6 -0.000234946 -0.000160462 0.000022377 10 1 -0.000310281 0.000084830 -0.000384801 11 1 0.001142697 0.000391479 -0.000184848 12 6 -0.001541888 -0.001097907 0.000163241 13 6 0.003725861 -0.000016989 -0.001658526 14 1 -0.000440473 -0.000411162 0.000127792 15 6 -0.002458398 0.001456049 0.001437392 16 1 0.000108416 0.000393952 0.000267912 17 1 -0.000136213 -0.000015151 -0.000044057 18 1 0.000379973 -0.001036789 -0.000592215 19 1 0.000222902 0.000547728 -0.000464800 20 1 0.000398658 0.000441332 0.000494582 21 1 -0.000070418 -0.000211044 0.000180033 22 1 0.000989375 0.001480552 0.001030650 23 8 -0.003381237 0.000070108 -0.002139356 24 6 0.000244794 -0.000892059 0.000870518 25 6 -0.000657830 -0.000634481 -0.000367222 26 1 -0.000479235 -0.000177591 -0.000274075 27 1 0.000508185 0.000026014 0.000120146 28 1 0.001237931 -0.000013405 0.000743002 29 6 0.000307426 0.000207032 0.000746612 30 1 0.000295603 -0.000422681 0.000326286 31 1 -0.000177042 -0.000118366 -0.000820464 32 1 0.000263425 0.000295834 0.000657900 33 6 0.000007244 -0.000233424 -0.000633971 34 1 0.000315504 -0.000086347 0.000021884 35 1 0.000036248 0.000276091 0.000298719 36 1 0.000177597 0.000002487 -0.000108576 37 35 -0.000122644 -0.000242390 0.000480777 ------------------------------------------------------------------- Cartesian Forces: Max 0.003725861 RMS 0.000783579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002999043 RMS 0.000577529 Search for a saddle point. Step number 104 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.02793 0.00126 0.00186 0.00205 0.00257 Eigenvalues --- 0.00303 0.00404 0.00417 0.00539 0.00801 Eigenvalues --- 0.00927 0.01656 0.02229 0.02529 0.02913 Eigenvalues --- 0.03409 0.03483 0.03653 0.03902 0.04006 Eigenvalues --- 0.04029 0.04177 0.04216 0.04488 0.04592 Eigenvalues --- 0.04619 0.04622 0.04718 0.04726 0.04861 Eigenvalues --- 0.04907 0.04971 0.04995 0.05667 0.06133 Eigenvalues --- 0.06432 0.06605 0.07062 0.07159 0.07501 Eigenvalues --- 0.07634 0.07755 0.07954 0.08860 0.09913 Eigenvalues --- 0.10234 0.11411 0.11776 0.11795 0.12007 Eigenvalues --- 0.12243 0.12366 0.12495 0.12727 0.12914 Eigenvalues --- 0.13404 0.13628 0.13686 0.14372 0.14513 Eigenvalues --- 0.14615 0.14881 0.16135 0.16505 0.17301 Eigenvalues --- 0.17760 0.18420 0.19054 0.20315 0.22352 Eigenvalues --- 0.23089 0.24381 0.24703 0.25825 0.27935 Eigenvalues --- 0.28476 0.29614 0.31447 0.31952 0.32309 Eigenvalues --- 0.32405 0.32493 0.32696 0.32779 0.32896 Eigenvalues --- 0.32938 0.33058 0.33166 0.33274 0.33333 Eigenvalues --- 0.33458 0.33530 0.33620 0.33711 0.33858 Eigenvalues --- 0.33958 0.34048 0.34123 0.34314 0.34344 Eigenvalues --- 0.34484 0.38154 0.43636 0.57212 1.32064 Eigenvectors required to have negative eigenvalues: R24 R19 R16 D38 A71 1 0.68946 -0.39660 -0.39204 0.11581 0.11153 R23 D40 R14 A36 D53 1 -0.11128 -0.10883 0.10551 0.10310 0.09845 RFO step: Lambda0=1.329210222D-04 Lambda=-1.81081102D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11393074 RMS(Int)= 0.00507490 Iteration 2 RMS(Cart)= 0.00897875 RMS(Int)= 0.00004541 Iteration 3 RMS(Cart)= 0.00004901 RMS(Int)= 0.00003250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89665 0.00007 0.00000 0.00113 0.00113 2.89778 R2 2.89931 0.00005 0.00000 0.00052 0.00052 2.89982 R3 2.07297 0.00037 0.00000 0.00160 0.00160 2.07457 R4 2.08152 0.00002 0.00000 -0.00008 -0.00008 2.08145 R5 2.89806 0.00013 0.00000 -0.00087 -0.00087 2.89719 R6 2.07825 0.00010 0.00000 0.00041 0.00041 2.07866 R7 2.07846 -0.00002 0.00000 0.00034 0.00034 2.07880 R8 2.07219 0.00001 0.00000 0.00023 0.00023 2.07242 R9 2.07405 -0.00006 0.00000 -0.00037 -0.00037 2.07368 R10 2.07296 0.00003 0.00000 0.00041 0.00041 2.07337 R11 2.08309 -0.00007 0.00000 -0.00083 -0.00083 2.08226 R12 2.07854 -0.00031 0.00000 -0.00074 -0.00074 2.07780 R13 2.89168 -0.00016 0.00000 0.00038 0.00038 2.89206 R14 2.72210 -0.00102 0.00000 0.00450 0.00450 2.72659 R15 2.07469 0.00002 0.00000 0.00051 0.00051 2.07520 R16 2.39249 -0.00045 0.00000 -0.03383 -0.03383 2.35866 R17 2.05548 -0.00005 0.00000 -0.00004 -0.00004 2.05544 R18 2.83854 0.00246 0.00000 0.00958 0.00957 2.84811 R19 4.52805 0.00050 0.00000 -0.04582 -0.04581 4.48224 R20 2.07881 0.00035 0.00000 0.00154 0.00154 2.08035 R21 2.06358 0.00014 0.00000 0.00033 0.00033 2.06391 R22 2.06659 -0.00022 0.00000 -0.00139 -0.00132 2.06527 R23 6.20026 -0.00025 0.00000 -0.10115 -0.10118 6.09909 R24 2.74892 -0.00199 0.00000 0.02939 0.02939 2.77830 R25 2.62645 -0.00259 0.00000 -0.01203 -0.01203 2.61443 R26 2.93434 -0.00036 0.00000 -0.00113 -0.00113 2.93321 R27 2.93007 0.00020 0.00000 0.00292 0.00292 2.93299 R28 2.93153 -0.00009 0.00000 0.00268 0.00268 2.93422 R29 2.07757 -0.00002 0.00000 0.00029 0.00029 2.07786 R30 2.07586 -0.00039 0.00000 -0.00196 -0.00196 2.07390 R31 2.06920 0.00139 0.00000 0.00559 0.00559 2.07479 R32 2.07386 -0.00007 0.00000 0.00007 0.00007 2.07393 R33 2.07755 -0.00001 0.00000 0.00047 0.00047 2.07801 R34 2.07182 0.00059 0.00000 0.00243 0.00243 2.07425 R35 2.07358 0.00012 0.00000 -0.00006 -0.00006 2.07353 R36 2.07238 -0.00009 0.00000 0.00184 0.00184 2.07422 R37 2.07769 -0.00003 0.00000 0.00054 0.00054 2.07823 A1 1.98484 0.00000 0.00000 -0.00390 -0.00396 1.98088 A2 1.93898 -0.00064 0.00000 -0.01161 -0.01166 1.92732 A3 1.89891 0.00014 0.00000 0.00541 0.00542 1.90433 A4 1.88695 0.00023 0.00000 -0.00345 -0.00354 1.88341 A5 1.89862 0.00012 0.00000 0.00860 0.00860 1.90722 A6 1.85043 0.00017 0.00000 0.00603 0.00606 1.85649 A7 1.97514 0.00050 0.00000 0.00303 0.00303 1.97817 A8 1.90795 -0.00020 0.00000 -0.00358 -0.00358 1.90437 A9 1.90935 -0.00018 0.00000 0.00198 0.00198 1.91132 A10 1.90790 -0.00021 0.00000 -0.00199 -0.00199 1.90592 A11 1.91111 -0.00007 0.00000 -0.00087 -0.00088 1.91023 A12 1.84807 0.00014 0.00000 0.00131 0.00131 1.84938 A13 1.94983 -0.00009 0.00000 -0.00194 -0.00194 1.94789 A14 1.93637 0.00016 0.00000 0.00309 0.00310 1.93946 A15 1.94122 -0.00000 0.00000 -0.00176 -0.00176 1.93946 A16 1.87908 -0.00005 0.00000 0.00002 0.00003 1.87910 A17 1.88006 0.00000 0.00000 -0.00030 -0.00031 1.87975 A18 1.87405 -0.00002 0.00000 0.00095 0.00095 1.87500 A19 1.91348 0.00021 0.00000 0.00761 0.00758 1.92106 A20 1.90817 -0.00102 0.00000 -0.01623 -0.01624 1.89193 A21 1.95957 0.00095 0.00000 0.00424 0.00418 1.96374 A22 1.84999 0.00042 0.00000 0.00709 0.00714 1.85713 A23 1.90492 -0.00045 0.00000 0.00314 0.00309 1.90801 A24 1.92448 -0.00014 0.00000 -0.00554 -0.00558 1.91890 A25 2.06866 -0.00020 0.00000 0.00108 0.00107 2.06974 A26 1.92849 0.00069 0.00000 0.00445 0.00444 1.93293 A27 1.86461 -0.00127 0.00000 -0.00784 -0.00784 1.85677 A28 1.93111 -0.00029 0.00000 -0.00221 -0.00221 1.92890 A29 1.87527 0.00136 0.00000 0.00234 0.00233 1.87760 A30 1.76909 -0.00034 0.00000 0.00198 0.00199 1.77108 A31 1.99400 0.00022 0.00000 0.00318 0.00319 1.99719 A32 2.11906 0.00013 0.00000 -0.00718 -0.00733 2.11172 A33 1.91933 -0.00026 0.00000 -0.00263 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2.98226 -0.00171 0.00000 -0.02337 -0.02337 2.95889 D1 3.09229 0.00035 0.00000 0.00212 0.00210 3.09439 D2 -1.06004 0.00028 0.00000 -0.00097 -0.00099 -1.06102 D3 0.95630 0.00023 0.00000 -0.00029 -0.00032 0.95598 D4 -1.05732 0.00016 0.00000 -0.01414 -0.01410 -1.07143 D5 1.07353 0.00009 0.00000 -0.01722 -0.01719 1.05635 D6 3.08987 0.00004 0.00000 -0.01654 -0.01652 3.07335 D7 0.97334 0.00009 0.00000 -0.01020 -0.01021 0.96313 D8 3.10420 0.00002 0.00000 -0.01328 -0.01329 3.09091 D9 -1.16265 -0.00003 0.00000 -0.01261 -0.01262 -1.17528 D10 -1.00236 -0.00038 0.00000 -0.05170 -0.05167 -1.05403 D11 1.01872 -0.00033 0.00000 -0.04809 -0.04811 0.97061 D12 -3.12282 -0.00059 0.00000 -0.06384 -0.06384 3.09652 D13 3.11878 0.00027 0.00000 -0.03144 -0.03141 3.08737 D14 -1.14332 0.00032 0.00000 -0.02783 -0.02786 -1.17118 D15 0.99832 0.00006 0.00000 -0.04358 -0.04358 0.95473 D16 1.11676 -0.00010 0.00000 -0.04116 -0.04114 1.07562 D17 3.13784 -0.00006 0.00000 -0.03756 -0.03758 3.10026 D18 -1.00370 -0.00032 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0.00005 0.00000 -0.02846 -0.02845 1.10019 D37 -2.96011 -0.00041 0.00000 -0.01216 -0.01215 -2.97226 D38 0.84955 -0.00094 0.00000 -0.00734 -0.00733 0.84222 D39 -1.20035 -0.00040 0.00000 0.00427 0.00425 -1.19610 D40 -0.70697 0.00014 0.00000 -0.00685 -0.00685 -0.71382 D41 3.10269 -0.00039 0.00000 -0.00203 -0.00203 3.10066 D42 1.05280 0.00015 0.00000 0.00958 0.00955 1.06234 D43 1.20974 0.00031 0.00000 -0.00438 -0.00437 1.20537 D44 -1.26378 -0.00022 0.00000 0.00043 0.00045 -1.26333 D45 2.96951 0.00031 0.00000 0.01205 0.01203 2.98153 D46 -1.88303 -0.00017 0.00000 0.08791 0.08793 -1.79510 D47 0.40126 -0.00018 0.00000 0.09148 0.09150 0.49276 D48 2.43776 -0.00010 0.00000 0.08754 0.08750 2.52526 D49 1.19814 0.00014 0.00000 -0.02006 -0.02008 1.17806 D50 -3.01909 0.00044 0.00000 -0.00975 -0.00977 -3.02886 D51 -0.87543 0.00022 0.00000 -0.02275 -0.02269 -0.89812 D52 -1.28063 -0.00046 0.00000 -0.01623 -0.01624 -1.29687 D53 0.78532 -0.00016 0.00000 -0.00593 -0.00593 0.77939 D54 2.92897 -0.00039 0.00000 -0.01893 -0.01884 2.91013 D55 -2.95910 -0.00037 0.00000 -0.03039 -0.03041 -2.98951 D56 -0.89315 -0.00007 0.00000 -0.02008 -0.02010 -0.91325 D57 1.25051 -0.00029 0.00000 -0.03308 -0.03301 1.21750 D58 1.80585 -0.00015 0.00000 -0.01133 -0.01122 1.79463 D59 -2.44584 0.00005 0.00000 -0.00269 -0.00257 -2.44841 D60 -0.45429 0.00002 0.00000 0.00061 0.00082 -0.45347 D61 -0.81711 0.00020 0.00000 0.01539 0.01529 -0.80182 D62 -2.89665 0.00006 0.00000 0.01297 0.01298 -2.88368 D63 1.35457 -0.00004 0.00000 0.00192 0.00190 1.35647 D64 0.68678 0.00056 0.00000 -0.00562 -0.00568 0.68110 D65 1.23470 -0.00068 0.00000 -0.14167 -0.14168 1.09303 D66 -2.96650 -0.00120 0.00000 -0.14390 -0.14391 -3.11041 D67 -0.89178 -0.00126 0.00000 -0.14247 -0.14246 -1.03424 D68 3.03208 0.00017 0.00000 0.06041 0.06041 3.09249 D69 -1.13992 0.00016 0.00000 0.05740 0.05740 -1.08252 D70 0.92476 0.00012 0.00000 0.05851 0.05851 0.98327 D71 0.95196 0.00051 0.00000 0.05886 0.05886 1.01082 D72 3.06314 0.00050 0.00000 0.05585 0.05585 3.11899 D73 -1.15536 0.00046 0.00000 0.05696 0.05696 -1.09840 D74 -1.09045 0.00011 0.00000 0.05147 0.05148 -1.03897 D75 1.02073 0.00011 0.00000 0.04846 0.04847 1.06920 D76 3.08541 0.00006 0.00000 0.04957 0.04958 3.13499 D77 1.16025 -0.00046 0.00000 -0.06274 -0.06274 1.09751 D78 -3.00811 -0.00055 0.00000 -0.06507 -0.06507 -3.07318 D79 -0.90430 -0.00037 0.00000 -0.05848 -0.05847 -0.96278 D80 -3.00494 -0.00075 0.00000 -0.05902 -0.05901 -3.06395 D81 -0.89011 -0.00084 0.00000 -0.06134 -0.06135 -0.95146 D82 1.21370 -0.00066 0.00000 -0.05475 -0.05475 1.15895 D83 -0.95721 -0.00003 0.00000 -0.05263 -0.05263 -1.00983 D84 1.15762 -0.00013 0.00000 -0.05495 -0.05496 1.10266 D85 -3.02175 0.00005 0.00000 -0.04836 -0.04837 -3.07012 D86 -0.99823 0.00018 0.00000 0.04317 0.04316 -0.95507 D87 1.07273 0.00027 0.00000 0.03911 0.03913 1.11186 D88 -3.10387 0.00026 0.00000 0.03964 0.03964 -3.06422 D89 3.12619 0.00000 0.00000 0.04196 0.04196 -3.11503 D90 -1.08603 0.00009 0.00000 0.03790 0.03793 -1.04810 D91 1.02055 0.00009 0.00000 0.03844 0.03845 1.05900 D92 1.07903 -0.00002 0.00000 0.04178 0.04176 1.12078 D93 -3.13320 0.00007 0.00000 0.03772 0.03773 -3.09548 D94 -1.02662 0.00006 0.00000 0.03826 0.03824 -0.98837 Item Value Threshold Converged? Maximum Force 0.002999 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.580162 0.001800 NO RMS Displacement 0.116137 0.001200 NO Predicted change in Energy=-1.127229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237454 -0.087065 -0.222968 2 6 0 0.639520 -0.205533 1.252070 3 6 0 2.156255 -0.275260 1.464514 4 1 0 2.410012 -0.409502 2.522952 5 1 0 2.595430 -1.112851 0.907976 6 1 0 2.646698 0.642889 1.117718 7 1 0 0.235873 0.655048 1.805631 8 1 0 0.166813 -1.096451 1.691310 9 6 0 -1.280943 -0.083229 -0.444795 10 1 0 -1.720253 -1.021519 -0.069603 11 1 0 -1.717594 0.726632 0.157220 12 6 0 -1.657661 0.099154 -1.916863 13 6 0 -3.055575 0.141247 -2.271671 14 1 0 -3.249465 0.105716 -3.341354 15 6 0 -4.021862 1.017436 -1.516621 16 1 0 -3.769691 2.069497 -1.720345 17 1 0 -5.051695 0.845822 -1.837296 18 1 0 -3.960738 0.861003 -0.436709 19 1 0 -1.121968 -0.622543 -2.547831 20 1 0 0.644582 0.834890 -0.658224 21 1 0 0.685187 -0.920608 -0.786831 22 1 0 -1.143735 1.176753 -2.280922 23 8 0 -0.140056 2.202003 -2.601897 24 6 0 -0.532271 3.519005 -2.762310 25 6 0 -1.137405 4.107979 -1.459927 26 1 0 -1.409817 5.169110 -1.553842 27 1 0 -2.040475 3.553632 -1.174304 28 1 0 -0.414443 4.010394 -0.639405 29 6 0 0.718481 4.358394 -3.136443 30 1 0 1.124930 4.017205 -4.097090 31 1 0 0.507091 5.434587 -3.215966 32 1 0 1.497336 4.214617 -2.376486 33 6 0 -1.574689 3.659307 -3.904510 34 1 0 -1.170552 3.221980 -4.826142 35 1 0 -2.493560 3.114881 -3.651396 36 1 0 -1.850496 4.703708 -4.110942 37 35 0 -4.033918 -1.993921 -1.940304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533438 0.000000 3 C 2.562189 1.533127 0.000000 4 H 3.516255 2.188923 1.096678 0.000000 5 H 2.809150 2.183394 1.097346 1.771222 0.000000 6 H 2.852144 2.183262 1.097178 1.771505 1.768967 7 H 2.160080 1.099982 2.160949 2.524816 3.082006 8 H 2.165251 1.100053 2.164179 2.489069 2.551874 9 C 1.534520 2.565636 3.936581 4.747328 4.232775 10 H 2.174705 2.825098 4.235296 4.914772 4.425959 11 H 2.151478 2.761090 4.209455 4.891280 4.748633 12 C 2.548612 3.925814 5.110759 6.042901 5.247615 13 C 3.885016 5.117688 6.426175 7.291389 6.604299 14 H 4.681890 6.026660 7.243157 8.166101 7.328336 15 C 4.586419 5.557859 6.980499 7.728085 7.362428 16 H 4.790627 5.783784 7.124469 7.895551 7.586183 17 H 5.608158 6.560447 8.007080 8.732964 8.357718 18 H 4.309215 5.015162 6.505639 7.138643 6.977651 19 H 2.745860 4.209036 5.192905 6.183292 5.099220 20 H 1.097816 2.175254 2.832597 3.845144 3.170566 21 H 1.101453 2.161143 2.765696 3.767083 2.560929 22 H 2.782102 4.191986 5.198709 6.182437 5.421505 23 O 3.322898 4.610535 5.286358 6.291810 5.548906 24 C 4.477105 5.600047 6.284159 7.212778 6.686374 25 C 4.584616 5.396183 6.213964 6.989644 6.840913 26 H 5.666754 6.399978 7.174156 7.895077 7.846374 27 H 4.398713 5.215457 6.263890 7.013056 6.899534 28 H 4.169840 4.739469 5.422343 6.124829 6.140144 29 C 5.336837 6.332039 6.686311 7.590972 7.057959 30 H 5.713271 6.832324 7.100727 8.066729 7.316456 31 H 6.286445 7.196655 7.564985 8.408904 8.014799 32 H 4.972867 5.782733 5.945288 6.798525 6.354165 33 C 5.556340 6.813958 7.630674 8.587508 7.957600 34 H 5.841358 7.208944 7.929104 8.945237 8.115016 35 H 5.428169 6.699651 7.699765 8.636484 8.034887 36 H 6.513630 7.685228 8.481149 9.397094 8.876269 37 Br 4.982967 5.935538 7.270820 7.997204 7.268923 6 7 8 9 10 6 H 0.000000 7 H 2.507080 0.000000 8 H 3.082878 1.756583 0.000000 9 C 4.288946 2.812507 2.772285 0.000000 10 H 4.821850 3.186503 2.582140 1.101885 0.000000 11 H 4.469520 2.557033 3.037771 1.099527 1.762807 12 C 5.294510 4.213247 4.216289 1.530414 2.161527 13 C 6.652481 5.265169 5.255559 2.556791 2.825635 14 H 7.411923 6.240256 6.200312 3.507254 3.783320 15 C 7.179813 5.412669 5.683691 3.142119 3.398324 16 H 7.159599 5.520662 6.095792 3.529181 4.059499 17 H 8.248548 6.423837 6.592141 4.125623 4.208351 18 H 6.791319 4.762567 5.039520 2.841291 2.949310 19 H 5.407440 4.735884 4.455991 2.176900 2.580454 20 H 2.683151 2.503990 3.078741 2.143861 3.063523 21 H 3.149501 3.066828 2.537877 2.164223 2.512118 22 H 5.118900 4.344584 4.760633 2.231086 3.170916 23 O 4.902282 4.686224 5.422693 3.343202 4.393249 24 C 5.782084 5.445950 6.451812 4.348272 5.410946 25 C 5.741998 4.946969 6.222329 4.314779 5.346445 26 H 6.639218 5.862688 7.230078 5.369698 6.373635 27 H 5.974560 4.739574 5.891276 3.786268 4.717512 28 H 4.878335 4.202316 5.643577 4.188848 5.229720 29 C 5.968323 6.194496 7.305263 5.565130 6.655554 30 H 6.394998 6.851032 7.782868 5.995085 7.050139 31 H 6.805814 6.937867 8.176283 6.428278 7.519440 32 H 5.127156 5.634884 6.820901 5.470077 6.564427 33 C 7.220917 6.701448 7.547401 5.105143 6.052919 34 H 7.520144 7.248971 7.931871 5.489334 6.397978 35 H 7.434880 6.578733 7.304616 4.688351 5.526034 36 H 8.003367 7.466620 8.448521 6.056384 7.009109 37 Br 7.806080 6.267390 5.624964 3.669627 3.130198 11 12 13 14 15 11 H 0.000000 12 C 2.167750 0.000000 13 C 2.834144 1.442852 0.000000 14 H 3.869391 2.136131 1.087694 0.000000 15 C 2.862859 2.567661 1.507155 2.181165 0.000000 16 H 3.088630 2.895089 2.128866 2.598989 1.100876 17 H 3.886969 3.476106 2.160927 2.461297 1.092172 18 H 2.324328 2.841730 2.168975 3.084368 1.092894 19 H 3.080964 1.098150 2.097254 2.384593 3.487450 20 H 2.501308 2.725033 4.095791 4.784818 4.748249 21 H 3.062350 2.793890 4.162401 4.802125 5.142462 22 H 2.544889 1.248151 2.174279 2.589544 2.982139 23 O 3.504008 2.682233 3.585528 3.822256 4.201124 24 C 4.210224 3.698198 4.244648 4.401020 4.470664 25 C 3.792795 4.068187 4.480320 4.900885 4.227856 26 H 4.770542 5.088975 5.338839 5.676043 4.905157 27 H 3.141518 3.554062 3.725454 4.248045 3.236567 28 H 3.621589 4.298290 4.960864 5.530316 4.768730 29 C 5.474703 5.027380 5.725002 5.819953 6.021352 30 H 6.083335 5.277057 5.985969 5.916605 6.492065 31 H 6.204229 5.902599 6.450096 6.521067 6.550605 32 H 5.377869 5.205987 6.110018 6.351862 6.436061 33 C 5.011851 4.078273 4.151618 3.968630 4.320897 34 H 5.599992 4.295721 4.423748 4.029588 4.893149 35 H 4.561952 3.577980 3.325958 3.118107 3.360394 36 H 5.835409 5.104222 5.064700 4.867331 5.003392 37 Br 4.143232 3.166718 2.371898 2.643252 3.041039 16 17 18 19 20 16 H 0.000000 17 H 1.776118 0.000000 18 H 1.773324 1.775405 0.000000 19 H 3.865521 4.254846 3.836190 0.000000 20 H 4.705121 5.817036 4.610717 2.969077 0.000000 21 H 5.445926 6.093896 4.988119 2.540820 1.760670 22 H 2.829644 3.946958 3.381763 1.819116 2.438872 23 O 3.737504 5.152479 4.591723 2.990842 2.502503 24 C 3.696979 5.331675 4.922172 4.188814 3.607857 25 C 3.339484 5.109378 4.422786 4.854031 3.811997 26 H 3.899272 5.659897 5.129812 5.883376 4.879360 27 H 2.343289 4.103564 3.388467 4.491176 3.855830 28 H 4.024078 5.740520 4.747206 5.060315 3.347494 29 C 5.233361 6.879017 6.435479 5.342607 4.308377 30 H 5.779256 7.301715 7.015983 5.382938 4.709954 31 H 5.643720 7.338774 6.971617 6.307858 5.264805 32 H 5.724826 7.384397 6.693282 5.503474 3.886151 33 C 3.480819 4.927336 5.054639 4.514396 4.841577 34 H 4.210667 5.444502 5.711958 4.469164 5.134632 35 H 2.539743 3.870871 4.191275 4.131278 4.899528 36 H 4.041946 5.504582 5.720095 5.598484 5.754514 37 Br 4.077936 3.018381 3.227497 3.275549 5.615537 21 22 23 24 25 21 H 0.000000 22 H 3.158510 0.000000 23 O 3.704887 1.470215 0.000000 24 C 5.009478 2.468150 1.383494 0.000000 25 C 5.390880 3.044037 2.435476 1.552185 0.000000 26 H 6.485523 4.066737 3.393292 2.225607 1.099557 27 H 5.253397 2.770974 2.734321 2.190351 1.097459 28 H 5.054276 3.354991 2.682711 2.182217 1.097931 29 C 5.778377 3.784521 2.381774 1.552072 2.513509 30 H 5.960971 4.063677 2.670346 2.185442 3.475778 31 H 6.805947 4.661404 3.353428 2.226103 2.747350 32 H 5.436646 4.026537 2.604319 2.179917 2.791650 33 C 5.983525 2.997470 2.424604 1.552721 2.523590 34 H 6.076251 3.265244 2.655097 2.180603 3.481019 35 H 5.881780 2.730671 2.733821 2.190993 2.761872 36 H 7.008018 4.035826 3.385461 2.227117 2.809140 37 Br 4.975183 4.303760 5.762434 6.582520 6.771538 26 27 28 29 30 26 H 0.000000 27 H 1.775260 0.000000 28 H 1.780333 1.771646 0.000000 29 C 2.773362 3.479866 2.764022 0.000000 30 H 3.770933 4.333285 3.784877 1.097476 0.000000 31 H 2.551014 3.767820 3.084837 1.099637 1.779628 32 H 3.168492 3.794502 2.591149 1.097644 1.771478 33 C 2.798629 2.771668 3.482864 2.517395 2.730041 34 H 3.815299 3.768644 4.326899 2.777582 2.536363 35 H 3.129551 2.556125 3.767859 3.482630 3.755836 36 H 2.636201 3.159527 3.820275 2.769211 3.053627 37 Br 7.638342 5.944402 7.130550 8.022964 8.209694 31 32 33 34 35 31 H 0.000000 32 H 1.781471 0.000000 33 C 2.821263 3.475710 0.000000 34 H 3.209795 3.755498 1.097263 0.000000 35 H 3.817663 4.331520 1.097630 1.772526 0.000000 36 H 2.625525 3.802042 1.099753 1.780267 1.774567 37 Br 8.799478 8.326522 6.470308 6.613059 5.603605 36 37 36 H 0.000000 37 Br 7.371379 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537533 2.345597 -0.297041 2 6 0 -0.626807 3.637361 0.524424 3 6 0 -1.508575 4.710390 -0.124864 4 1 0 -1.512546 5.638038 0.460076 5 1 0 -1.155120 4.954907 -1.134542 6 1 0 -2.547083 4.367865 -0.214181 7 1 0 -1.020499 3.401916 1.524190 8 1 0 0.383723 4.041422 0.684680 9 6 0 0.396239 1.293727 0.316468 10 1 0 1.419895 1.694555 0.391407 11 1 0 0.064975 1.093609 1.345631 12 6 0 0.419975 -0.008667 -0.486881 13 6 0 1.242513 -1.096085 -0.014890 14 1 0 1.341068 -1.922429 -0.715262 15 6 0 1.197051 -1.534670 1.426323 16 1 0 0.209399 -1.979084 1.623726 17 1 0 1.958316 -2.288351 1.639116 18 1 0 1.331561 -0.696936 2.115181 19 1 0 0.619316 0.192288 -1.547925 20 1 0 -1.531184 1.891961 -0.406925 21 1 0 -0.192918 2.588454 -1.314616 22 1 0 -0.758392 -0.418025 -0.528798 23 8 0 -2.199400 -0.485327 -0.812525 24 6 0 -2.989766 -1.396706 -0.135203 25 6 0 -3.010788 -1.125115 1.392892 26 1 0 -3.673143 -1.809592 1.942259 27 1 0 -2.001588 -1.226056 1.812108 28 1 0 -3.347189 -0.097049 1.580958 29 6 0 -4.442379 -1.273322 -0.667765 30 1 0 -4.474729 -1.537646 -1.732444 31 1 0 -5.153876 -1.918390 -0.132172 32 1 0 -4.780443 -0.233308 -0.573402 33 6 0 -2.502490 -2.851087 -0.376616 34 1 0 -2.456565 -3.048659 -1.454968 35 1 0 -1.492697 -2.987775 0.031336 36 1 0 -3.154946 -3.606791 0.084545 37 35 0 3.534149 -0.526310 -0.237739 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4939473 0.2649180 0.1870866 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.1597291771 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999915 -0.001782 -0.001958 -0.012804 Ang= -1.50 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= 21019827. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 436. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1857 1233. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2643 2509. Error on total polarization charges = 0.01040 SCF Done: E(RB3LYP) = -3080.64317375 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0068 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 0.000237049 0.000407831 0.000042814 2 6 0.000105429 0.000146914 0.000009422 3 6 -0.000131560 0.000143129 -0.000002071 4 1 -0.000012581 0.000217364 0.000037269 5 1 -0.000070817 -0.000184998 0.000135927 6 1 -0.000018042 -0.000083714 -0.000244535 7 1 -0.000183002 -0.000264493 0.000251984 8 1 0.000201539 -0.000242252 -0.000211927 9 6 0.000026556 0.000497949 0.000022522 10 1 -0.000143138 0.000063721 0.000077290 11 1 -0.000153397 -0.000040992 0.000048377 12 6 0.000691270 -0.000538234 -0.000333594 13 6 -0.000048140 -0.000117408 -0.000059702 14 1 -0.000040131 -0.000265538 -0.000023633 15 6 -0.000387992 -0.000125563 0.000098114 16 1 0.000151243 -0.000250575 0.000160799 17 1 0.000053380 0.000352338 -0.000081888 18 1 -0.000203456 0.000049884 -0.000085139 19 1 0.000108036 0.000074382 0.000018700 20 1 0.000110615 -0.000217515 -0.000370492 21 1 -0.000199450 -0.000191449 0.000089461 22 1 -0.000537965 0.000117070 0.000682588 23 8 0.000603403 -0.000159544 -0.000627431 24 6 0.000093470 0.000124088 -0.000059666 25 6 0.000489521 -0.000334160 0.000365363 26 1 -0.000018837 0.000039124 0.000046326 27 1 0.000030941 -0.000090574 0.000067443 28 1 -0.000532261 0.000166164 -0.000534201 29 6 0.000084621 -0.000042628 0.000067268 30 1 0.000189273 -0.000217559 0.000078233 31 1 -0.000091331 -0.000038296 -0.000287003 32 1 -0.000420405 0.000261155 0.000042584 33 6 -0.000036247 0.000654677 0.000424621 34 1 -0.000041308 -0.000056451 0.000037971 35 1 -0.000000276 -0.000075677 -0.000060840 36 1 -0.000004853 0.000006883 -0.000046560 37 35 0.000098844 0.000214943 0.000223604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691270 RMS 0.000245388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000757934 RMS 0.000164949 Search for a saddle point. Step number 105 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 62 64 66 68 70 71 72 73 75 78 79 80 81 82 84 86 89 90 91 93 95 96 97 98 99 100 101 102 104 105 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 --- -0.02785 0.00125 0.00178 0.00215 0.00254 Eigenvalues --- 0.00309 0.00389 0.00411 0.00500 0.00756 Eigenvalues --- 0.00863 0.01606 0.02195 0.02323 0.02907 Eigenvalues --- 0.03406 0.03456 0.03650 0.03893 0.04004 Eigenvalues --- 0.04030 0.04180 0.04213 0.04485 0.04592 Eigenvalues --- 0.04615 0.04621 0.04718 0.04726 0.04860 Eigenvalues --- 0.04907 0.04960 0.04995 0.05631 0.06126 Eigenvalues --- 0.06426 0.06606 0.07053 0.07158 0.07497 Eigenvalues --- 0.07633 0.07760 0.07945 0.08859 0.09913 Eigenvalues --- 0.10234 0.11430 0.11777 0.11801 0.12007 Eigenvalues --- 0.12240 0.12365 0.12495 0.12727 0.12931 Eigenvalues --- 0.13402 0.13629 0.13688 0.14372 0.14513 Eigenvalues --- 0.14614 0.14885 0.16135 0.16502 0.17318 Eigenvalues --- 0.17761 0.18401 0.19039 0.20312 0.22343 Eigenvalues --- 0.23089 0.24381 0.24701 0.25825 0.27935 Eigenvalues --- 0.28476 0.29613 0.31450 0.31952 0.32309 Eigenvalues --- 0.32402 0.32495 0.32697 0.32779 0.32905 Eigenvalues --- 0.32993 0.33060 0.33188 0.33276 0.33333 Eigenvalues --- 0.33459 0.33553 0.33621 0.33709 0.33877 Eigenvalues --- 0.33960 0.34049 0.34121 0.34319 0.34342 Eigenvalues --- 0.34484 0.38132 0.43624 0.57175 1.31370 Eigenvectors required to have negative eigenvalues: R24 R19 R16 D38 R23 1 -0.69031 0.39503 0.39140 -0.11693 0.11382 A71 D40 R14 A36 D53 1 -0.10922 0.10658 -0.10550 -0.10273 -0.09438 RFO step: Lambda0=3.364889391D-06 Lambda=-5.51228177D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07315154 RMS(Int)= 0.00267612 Iteration 2 RMS(Cart)= 0.00495155 RMS(Int)= 0.00003598 Iteration 3 RMS(Cart)= 0.00001471 RMS(Int)= 0.00003509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89778 -0.00004 0.00000 -0.00066 -0.00066 2.89711 R2 2.89982 -0.00006 0.00000 -0.00055 -0.00055 2.89927 R3 2.07457 0.00000 0.00000 -0.00012 -0.00012 2.07445 R4 2.08145 0.00002 0.00000 0.00010 0.00010 2.08154 R5 2.89719 -0.00027 0.00000 -0.00190 -0.00190 2.89529 R6 2.07866 -0.00002 0.00000 -0.00019 -0.00019 2.07847 R7 2.07880 0.00003 0.00000 0.00019 0.00019 2.07899 R8 2.07242 0.00001 0.00000 0.00002 0.00002 2.07244 R9 2.07368 0.00005 0.00000 0.00017 0.00017 2.07385 R10 2.07337 -0.00001 0.00000 0.00006 0.00006 2.07343 R11 2.08226 0.00003 0.00000 0.00015 0.00015 2.08241 R12 2.07780 0.00005 0.00000 0.00012 0.00012 2.07793 R13 2.89206 -0.00023 0.00000 -0.00066 -0.00066 2.89140 R14 2.72659 0.00031 0.00000 -0.00227 -0.00227 2.72433 R15 2.07520 -0.00000 0.00000 -0.00067 -0.00067 2.07453 R16 2.35866 0.00021 0.00000 0.00818 0.00818 2.36684 R17 2.05544 0.00005 0.00000 0.00001 0.00001 2.05545 R18 2.84811 0.00027 0.00000 -0.00021 -0.00026 2.84785 R19 4.48224 -0.00011 0.00000 0.01933 0.01942 4.50166 R20 2.08035 -0.00023 0.00000 -0.00088 -0.00088 2.07947 R21 2.06391 -0.00008 0.00000 -0.00052 -0.00052 2.06338 R22 2.06527 -0.00005 0.00000 -0.00055 -0.00048 2.06479 R23 6.09909 -0.00008 0.00000 -0.03453 -0.03460 6.06449 R24 2.77830 0.00057 0.00000 0.00054 0.00054 2.77885 R25 2.61443 0.00047 0.00000 0.00323 0.00323 2.61765 R26 2.93321 -0.00009 0.00000 -0.00045 -0.00045 2.93275 R27 2.93299 -0.00017 0.00000 -0.00163 -0.00163 2.93136 R28 2.93422 -0.00019 0.00000 -0.00107 -0.00107 2.93315 R29 2.07786 0.00004 0.00000 0.00012 0.00012 2.07798 R30 2.07390 0.00004 0.00000 -0.00017 -0.00017 2.07373 R31 2.07479 -0.00076 0.00000 -0.00327 -0.00327 2.07152 R32 2.07393 0.00006 0.00000 -0.00025 -0.00025 2.07368 R33 2.07801 0.00001 0.00000 -0.00010 -0.00010 2.07792 R34 2.07425 -0.00029 0.00000 -0.00103 -0.00103 2.07322 R35 2.07353 -0.00003 0.00000 0.00042 0.00042 2.07394 R36 2.07422 0.00002 0.00000 0.00002 0.00002 2.07424 R37 2.07823 0.00002 0.00000 -0.00023 -0.00023 2.07801 A1 1.98088 -0.00006 0.00000 0.00243 0.00242 1.98331 A2 1.92732 0.00025 0.00000 0.00344 0.00343 1.93075 A3 1.90433 -0.00005 0.00000 -0.00220 -0.00220 1.90213 A4 1.88341 -0.00005 0.00000 0.00064 0.00063 1.88403 A5 1.90722 -0.00005 0.00000 -0.00462 -0.00462 1.90259 A6 1.85649 -0.00005 0.00000 0.00014 0.00014 1.85663 A7 1.97817 -0.00014 0.00000 -0.00148 -0.00149 1.97668 A8 1.90437 0.00007 0.00000 0.00334 0.00333 1.90770 A9 1.91132 0.00006 0.00000 -0.00220 -0.00221 1.90912 A10 1.90592 0.00008 0.00000 0.00301 0.00301 1.90892 A11 1.91023 -0.00002 0.00000 -0.00241 -0.00241 1.90782 A12 1.84938 -0.00003 0.00000 -0.00013 -0.00012 1.84926 A13 1.94789 -0.00001 0.00000 0.00001 0.00001 1.94790 A14 1.93946 -0.00009 0.00000 -0.00068 -0.00068 1.93878 A15 1.93946 -0.00005 0.00000 -0.00136 -0.00136 1.93810 A16 1.87910 0.00004 0.00000 0.00042 0.00042 1.87952 A17 1.87975 0.00005 0.00000 0.00109 0.00109 1.88084 A18 1.87500 0.00006 0.00000 0.00065 0.00065 1.87565 A19 1.92106 0.00002 0.00000 0.00030 0.00028 1.92135 A20 1.89193 0.00038 0.00000 0.00658 0.00659 1.89852 A21 1.96374 -0.00044 0.00000 -0.00664 -0.00665 1.95710 A22 1.85713 -0.00015 0.00000 -0.00115 -0.00115 1.85598 A23 1.90801 0.00016 0.00000 -0.00032 -0.00033 1.90768 A24 1.91890 0.00005 0.00000 0.00159 0.00160 1.92051 A25 2.06974 0.00006 0.00000 -0.00046 -0.00044 2.06929 A26 1.93293 0.00001 0.00000 0.00364 0.00364 1.93657 A27 1.85677 -0.00015 0.00000 -0.00525 -0.00525 1.85152 A28 1.92890 -0.00004 0.00000 0.00287 0.00284 1.93174 A29 1.87760 -0.00007 0.00000 -0.00247 -0.00249 1.87511 A30 1.77108 0.00020 0.00000 0.00119 0.00120 1.77228 A31 1.99719 -0.00016 0.00000 0.00133 0.00130 1.99848 A32 2.11172 0.00016 0.00000 0.00225 0.00221 2.11393 A33 1.91666 0.00002 0.00000 0.00039 0.00049 1.91715 A34 1.97946 0.00002 0.00000 0.00309 0.00312 1.98258 A35 1.60526 0.00008 0.00000 -0.00619 -0.00620 1.59906 A36 1.76083 -0.00013 0.00000 -0.00483 -0.00490 1.75593 A37 1.89231 -0.00015 0.00000 -0.00414 -0.00402 1.88829 A38 1.94561 0.00012 0.00000 0.00404 0.00391 1.94952 A39 1.95622 0.00016 0.00000 0.00426 0.00427 1.96049 A40 1.88790 -0.00003 0.00000 -0.00062 -0.00062 1.88728 A41 1.88266 -0.00006 0.00000 -0.00474 -0.00479 1.87787 A42 1.89692 -0.00005 0.00000 0.00074 0.00075 1.89767 A43 1.22920 -0.00006 0.00000 0.01874 0.01871 1.24791 A44 2.08933 -0.00070 0.00000 -0.01000 -0.01000 2.07933 A45 1.95460 -0.00014 0.00000 0.00171 0.00171 1.95631 A46 1.89053 0.00002 0.00000 0.00024 0.00024 1.89077 A47 1.94082 0.00026 0.00000 0.00280 0.00280 1.94362 A48 1.88727 0.00017 0.00000 -0.00170 -0.00170 1.88557 A49 1.89780 -0.00021 0.00000 -0.00327 -0.00327 1.89453 A50 1.89107 -0.00011 0.00000 0.00009 0.00008 1.89115 A51 1.97263 0.00008 0.00000 -0.00043 -0.00043 1.97220 A52 1.92571 -0.00003 0.00000 0.00142 0.00142 1.92713 A53 1.91412 0.00010 0.00000 0.00050 0.00050 1.91462 A54 1.88161 0.00000 0.00000 0.00031 0.00031 1.88192 A55 1.88887 -0.00010 0.00000 -0.00120 -0.00120 1.88768 A56 1.87806 -0.00006 0.00000 -0.00067 -0.00067 1.87739 A57 1.91911 0.00006 0.00000 -0.00144 -0.00144 1.91767 A58 1.97339 -0.00002 0.00000 -0.00197 -0.00197 1.97142 A59 1.91142 -0.00017 0.00000 0.00175 0.00175 1.91318 A60 1.88825 0.00001 0.00000 0.00137 0.00137 1.88962 A61 1.87813 0.00008 0.00000 0.00206 0.00206 1.88019 A62 1.89090 0.00005 0.00000 -0.00158 -0.00158 1.88932 A63 1.91196 -0.00003 0.00000 0.00221 0.00221 1.91418 A64 1.92577 0.00004 0.00000 -0.00054 -0.00054 1.92523 A65 1.97388 0.00004 0.00000 0.00004 0.00004 1.97392 A66 1.88003 -0.00005 0.00000 -0.00276 -0.00276 1.87728 A67 1.88936 0.00000 0.00000 -0.00036 -0.00036 1.88900 A68 1.88008 0.00000 0.00000 0.00123 0.00123 1.88131 A69 0.73691 0.00011 0.00000 0.00639 0.00632 0.74323 A70 2.86915 0.00034 0.00000 0.01465 0.01466 2.88381 A71 2.95889 0.00038 0.00000 -0.02139 -0.02141 2.93748 D1 3.09439 -0.00002 0.00000 0.03250 0.03249 3.12688 D2 -1.06102 0.00003 0.00000 0.03777 0.03776 -1.02326 D3 0.95598 0.00007 0.00000 0.03826 0.03825 0.99423 D4 -1.07143 0.00006 0.00000 0.03755 0.03756 -1.03387 D5 1.05635 0.00011 0.00000 0.04282 0.04283 1.09917 D6 3.07335 0.00015 0.00000 0.04331 0.04332 3.11667 D7 0.96313 0.00012 0.00000 0.03839 0.03839 1.00153 D8 3.09091 0.00017 0.00000 0.04366 0.04366 3.13457 D9 -1.17528 0.00020 0.00000 0.04415 0.04415 -1.13112 D10 -1.05403 0.00005 0.00000 -0.02136 -0.02136 -1.07539 D11 0.97061 0.00010 0.00000 -0.01882 -0.01882 0.95180 D12 3.09652 0.00014 0.00000 -0.01655 -0.01656 3.07997 D13 3.08737 -0.00019 0.00000 -0.02782 -0.02782 3.05955 D14 -1.17118 -0.00014 0.00000 -0.02528 -0.02528 -1.19646 D15 0.95473 -0.00011 0.00000 -0.02302 -0.02302 0.93171 D16 1.07562 -0.00009 0.00000 -0.02591 -0.02591 1.04971 D17 3.10026 -0.00004 0.00000 -0.02338 -0.02337 3.07689 D18 -1.05701 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1.10019 -0.00016 0.00000 -0.04913 -0.04912 1.05107 D37 -2.97226 0.00004 0.00000 0.01707 0.01707 -2.95519 D38 0.84222 0.00002 0.00000 0.00586 0.00583 0.84805 D39 -1.19610 0.00007 0.00000 0.01052 0.01054 -1.18556 D40 -0.71382 0.00007 0.00000 0.02491 0.02493 -0.68889 D41 3.10066 0.00005 0.00000 0.01370 0.01368 3.11435 D42 1.06234 0.00010 0.00000 0.01837 0.01840 1.08074 D43 1.20537 0.00025 0.00000 0.02640 0.02639 1.23176 D44 -1.26333 0.00023 0.00000 0.01519 0.01515 -1.24818 D45 2.98153 0.00028 0.00000 0.01985 0.01986 3.00139 D46 -1.79510 0.00028 0.00000 0.13461 0.13463 -1.66047 D47 0.49276 0.00011 0.00000 0.13813 0.13807 0.63082 D48 2.52526 0.00018 0.00000 0.13201 0.13205 2.65731 D49 1.17806 -0.00013 0.00000 -0.03563 -0.03560 1.14247 D50 -3.02886 -0.00019 0.00000 -0.03660 -0.03658 -3.06544 D51 -0.89812 -0.00005 0.00000 -0.02965 -0.02964 -0.92776 D52 -1.29687 -0.00009 0.00000 -0.04612 -0.04611 -1.34298 D53 0.77939 -0.00015 0.00000 -0.04709 -0.04709 0.73230 D54 2.91013 -0.00001 0.00000 -0.04015 -0.04015 2.86998 D55 -2.98951 -0.00012 0.00000 -0.03775 -0.03768 -3.02718 D56 -0.91325 -0.00018 0.00000 -0.03872 -0.03866 -0.95190 D57 1.21750 -0.00004 0.00000 -0.03178 -0.03172 1.18578 D58 1.79463 0.00022 0.00000 0.00726 0.00734 1.80197 D59 -2.44841 0.00008 0.00000 0.00618 0.00625 -2.44216 D60 -0.45347 0.00010 0.00000 0.00735 0.00747 -0.44600 D61 -0.80182 -0.00002 0.00000 0.00773 0.00798 -0.79384 D62 -2.88368 0.00011 0.00000 0.01335 0.01350 -2.87018 D63 1.35647 0.00020 0.00000 0.01627 0.01643 1.37290 D64 0.68110 -0.00004 0.00000 -0.01672 -0.01662 0.66448 D65 1.09303 -0.00022 0.00000 -0.08369 -0.08369 1.00934 D66 -3.11041 -0.00008 0.00000 -0.08461 -0.08461 3.08817 D67 -1.03424 -0.00004 0.00000 -0.08269 -0.08269 -1.11693 D68 3.09249 0.00001 0.00000 -0.01672 -0.01672 3.07577 D69 -1.08252 0.00004 0.00000 -0.01559 -0.01559 -1.09812 D70 0.98327 0.00001 0.00000 -0.01525 -0.01525 0.96802 D71 1.01082 -0.00004 0.00000 -0.01694 -0.01694 0.99388 D72 3.11899 -0.00001 0.00000 -0.01582 -0.01581 3.10318 D73 -1.09840 -0.00003 0.00000 -0.01547 -0.01547 -1.11387 D74 -1.03897 0.00010 0.00000 -0.01432 -0.01432 -1.05329 D75 1.06920 0.00014 0.00000 -0.01320 -0.01320 1.05600 D76 3.13499 0.00011 0.00000 -0.01285 -0.01285 3.12214 D77 1.09751 -0.00010 0.00000 -0.06682 -0.06682 1.03069 D78 -3.07318 -0.00006 0.00000 -0.06743 -0.06743 -3.14062 D79 -0.96278 -0.00013 0.00000 -0.06952 -0.06953 -1.03230 D80 -3.06395 -0.00016 0.00000 -0.06563 -0.06563 -3.12957 D81 -0.95146 -0.00012 0.00000 -0.06624 -0.06624 -1.01769 D82 1.15895 -0.00019 0.00000 -0.06833 -0.06833 1.09062 D83 -1.00983 -0.00037 0.00000 -0.07039 -0.07039 -1.08022 D84 1.10266 -0.00033 0.00000 -0.07100 -0.07100 1.03166 D85 -3.07012 -0.00040 0.00000 -0.07309 -0.07309 3.13998 D86 -0.95507 -0.00006 0.00000 -0.01678 -0.01678 -0.97185 D87 1.11186 -0.00013 0.00000 -0.01913 -0.01914 1.09272 D88 -3.06422 -0.00007 0.00000 -0.01791 -0.01792 -3.08214 D89 -3.11503 0.00009 0.00000 -0.01855 -0.01854 -3.13357 D90 -1.04810 0.00002 0.00000 -0.02090 -0.02089 -1.06900 D91 1.05900 0.00008 0.00000 -0.01968 -0.01968 1.03933 D92 1.12078 0.00005 0.00000 -0.01477 -0.01477 1.10601 D93 -3.09548 -0.00001 0.00000 -0.01712 -0.01712 -3.11260 D94 -0.98837 0.00004 0.00000 -0.01591 -0.01591 -1.00428 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.346320 0.001800 NO RMS Displacement 0.073414 0.001200 NO Predicted change in Energy=-3.421051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228797 -0.105106 -0.231284 2 6 0 0.640499 -0.150355 1.244795 3 6 0 2.157203 -0.226699 1.447721 4 1 0 2.422798 -0.226237 2.511761 5 1 0 2.569710 -1.140513 1.001468 6 1 0 2.661199 0.626428 0.976516 7 1 0 0.247881 0.739016 1.759195 8 1 0 0.164512 -1.015268 1.730287 9 6 0 -1.289452 -0.049203 -0.444952 10 1 0 -1.763569 -0.953217 -0.029859 11 1 0 -1.695572 0.801096 0.121758 12 6 0 -1.659021 0.082041 -1.923899 13 6 0 -3.054203 0.107406 -2.286097 14 1 0 -3.244957 0.018330 -3.353226 15 6 0 -4.027840 1.009633 -1.572569 16 1 0 -3.751952 2.052605 -1.789345 17 1 0 -5.051967 0.850562 -1.916224 18 1 0 -3.997273 0.878448 -0.488261 19 1 0 -1.114029 -0.652130 -2.531462 20 1 0 0.672889 0.766153 -0.730036 21 1 0 0.630634 -0.994048 -0.742776 22 1 0 -1.150252 1.157792 -2.314558 23 8 0 -0.151964 2.167101 -2.698085 24 6 0 -0.530482 3.497779 -2.767410 25 6 0 -1.100359 4.013415 -1.419116 26 1 0 -1.344310 5.085471 -1.437693 27 1 0 -2.013781 3.465563 -1.155039 28 1 0 -0.369705 3.843165 -0.619855 29 6 0 0.722438 4.344024 -3.114271 30 1 0 1.143725 4.011760 -4.071495 31 1 0 0.506535 5.419712 -3.187558 32 1 0 1.489594 4.199307 -2.343458 33 6 0 -1.595674 3.725706 -3.873125 34 1 0 -1.214224 3.359395 -4.834782 35 1 0 -2.509665 3.162990 -3.643381 36 1 0 -1.873276 4.782912 -3.993320 37 35 0 -4.038087 -2.020630 -1.863971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533087 0.000000 3 C 2.559803 1.532122 0.000000 4 H 3.514628 2.188048 1.096687 0.000000 5 H 2.841059 2.182081 1.097434 1.771573 0.000000 6 H 2.812561 2.181420 1.097211 1.772245 1.769484 7 H 2.162155 1.099880 2.162205 2.495663 3.081829 8 H 2.163398 1.100155 2.161597 2.516571 2.516316 9 C 1.534230 2.567136 3.936133 4.749136 4.263358 10 H 2.174715 2.837053 4.252472 4.951161 4.458253 11 H 2.156163 2.761105 4.202192 4.871191 4.768267 12 C 2.542406 3.922043 5.101638 6.035840 5.285317 13 C 3.878854 5.117075 6.419639 7.288916 6.632781 14 H 4.672123 6.022211 7.231353 8.159739 7.356401 15 C 4.600071 5.574630 6.993241 7.734330 7.401113 16 H 4.788490 5.775176 7.112801 7.862581 7.612362 17 H 5.624837 6.587719 8.027997 8.754351 8.400432 18 H 4.346617 5.056762 6.545758 7.172013 7.029990 19 H 2.719051 4.194075 5.168737 6.174515 5.127382 20 H 1.097754 2.177382 2.816304 3.815268 3.198658 21 H 1.101506 2.159248 2.778041 3.793863 2.612251 22 H 2.799414 4.193690 5.197193 6.162433 5.487837 23 O 3.375353 4.641649 5.315095 6.284900 5.659904 24 C 4.470930 5.547780 6.233997 7.103507 6.732710 25 C 4.487741 5.240609 6.067044 6.770456 6.774334 26 H 5.556273 6.208790 6.986083 7.616005 7.748028 27 H 4.316498 5.087167 6.148517 6.837985 6.846521 28 H 4.012236 4.521684 5.217655 5.845094 6.008818 29 C 5.324477 6.261598 6.615273 7.445183 7.101540 30 H 5.703762 6.770478 7.032312 7.933215 7.369824 31 H 6.272186 7.119645 7.489491 8.248094 8.052403 32 H 4.957707 5.702288 5.865856 6.635470 6.392876 33 C 5.591674 6.798340 7.616888 8.516616 8.049358 34 H 5.939467 7.260826 7.981004 8.947423 8.284271 35 H 5.460955 6.692985 7.693437 8.584977 8.117562 36 H 6.516467 7.621944 8.422938 9.266278 8.931685 37 Br 4.953907 5.920432 7.250317 8.006866 7.255917 6 7 8 9 10 6 H 0.000000 7 H 2.539560 0.000000 8 H 3.081685 1.756501 0.000000 9 C 4.252610 2.800526 2.789078 0.000000 10 H 4.804855 3.179669 2.611409 1.101966 0.000000 11 H 4.443262 2.542060 3.057197 1.099592 1.762164 12 C 5.231927 4.199176 4.228763 1.530062 2.161036 13 C 6.601503 5.259950 5.268003 2.555129 2.807359 14 H 7.348410 6.233471 6.207649 3.505227 3.766057 15 C 7.168537 5.427309 5.708318 3.145063 3.370409 16 H 7.128287 5.506026 6.094123 3.505552 4.010539 17 H 8.240819 6.450545 6.632497 4.138929 4.198280 18 H 6.822340 4.805396 5.082181 2.862639 2.924818 19 H 5.309705 4.711669 4.464195 2.178949 2.602032 20 H 2.623970 2.525399 3.079789 2.144029 3.063136 21 H 3.115301 3.067551 2.516696 2.160593 2.498424 22 H 5.063662 4.327311 4.776146 2.229718 3.170547 23 O 4.877525 4.697516 5.462427 3.358942 4.410565 24 C 5.696355 5.357871 6.409359 4.307079 5.368989 25 C 5.600004 4.758267 6.066819 4.182059 5.199742 26 H 6.461855 5.625552 7.037873 5.230050 6.214782 27 H 5.870234 4.587149 5.757422 3.658204 4.566645 28 H 4.699167 3.959423 5.423368 4.003380 5.029535 29 C 5.857803 6.080458 7.245898 5.520273 6.614725 30 H 6.264631 6.746135 7.738898 5.963522 7.031228 31 H 6.705047 6.815144 8.106242 6.376245 7.465833 32 H 5.016009 5.508832 6.748558 5.420080 6.517999 33 C 7.158596 6.636418 7.548067 5.108432 6.057326 34 H 7.500613 7.244631 8.008665 5.558309 6.479790 35 H 7.383456 6.532040 7.313369 4.694364 5.527871 36 H 7.908039 7.344647 8.398282 6.023380 6.973107 37 Br 7.743107 6.253998 5.620612 3.668123 3.110751 11 12 13 14 15 11 H 0.000000 12 C 2.168660 0.000000 13 C 2.850411 1.441653 0.000000 14 H 3.884434 2.135937 1.087698 0.000000 15 C 2.890277 2.568105 1.507019 2.183192 0.000000 16 H 3.073644 2.877775 2.125421 2.615539 1.100407 17 H 3.926983 3.478903 2.163365 2.454153 1.091896 18 H 2.382421 2.857051 2.171658 3.084446 1.092642 19 H 3.080524 1.097795 2.097945 2.380266 3.488728 20 H 2.517217 2.707604 4.092247 4.773875 4.781841 21 H 3.062874 2.792049 4.144039 4.781168 5.138548 22 H 2.521952 1.252478 2.174661 2.600961 2.975402 23 O 3.492880 2.686645 3.582606 3.822700 4.198683 24 C 4.120294 3.694912 4.253875 4.451754 4.455337 25 C 3.612142 4.002826 4.452647 4.929583 4.197190 26 H 4.572870 5.036839 5.331477 5.740874 4.881801 27 H 2.971675 3.487867 3.693099 4.269805 3.203491 28 H 3.400308 4.184366 4.892727 5.510695 4.724248 29 C 5.373174 5.025220 5.735662 5.874432 6.005011 30 H 5.996111 5.283015 6.004517 5.976950 6.480933 31 H 6.093642 5.897220 6.458489 6.578455 6.528212 32 H 5.269764 5.200162 6.114984 6.396576 6.419531 33 C 4.952011 4.132770 4.211657 4.090852 4.311038 34 H 5.598560 4.405920 4.522913 4.181100 4.907122 35 H 4.518580 3.629389 3.387526 3.242489 3.351130 36 H 5.728901 5.140680 5.115618 4.999247 4.973914 37 Br 4.170447 3.175653 2.382175 2.646562 3.044259 16 17 18 19 20 16 H 0.000000 17 H 1.775117 0.000000 18 H 1.769646 1.775454 0.000000 19 H 3.850320 4.259572 3.851030 0.000000 20 H 4.728246 5.847062 4.677764 2.906843 0.000000 21 H 5.439160 6.088638 4.998854 2.521935 1.760754 22 H 2.800962 3.934011 3.393954 1.823233 2.447025 23 O 3.714679 5.133674 4.618479 2.983520 2.552695 24 C 3.663742 5.308115 4.906531 4.197373 3.613969 25 C 3.318553 5.085859 4.368824 4.796333 3.763502 26 H 3.888274 5.648907 5.063464 5.845461 4.819375 27 H 2.328096 4.080220 3.327460 4.433902 3.832184 28 H 4.001676 5.706121 4.686802 4.941248 3.250714 29 C 5.198673 6.854439 6.417306 5.354795 4.299790 30 H 5.745795 7.281824 7.006217 5.405648 4.681987 31 H 5.605991 7.306871 6.942159 6.318541 5.265235 32 H 5.691150 7.361293 6.676494 5.509142 3.880295 33 C 3.433795 4.903251 5.033077 4.604073 4.876919 34 H 4.174021 5.435116 5.726491 4.626840 5.209130 35 H 2.492727 3.846257 4.169760 4.211805 4.935692 36 H 3.980139 5.466423 5.660534 5.679187 5.767697 37 Br 4.083954 3.045394 3.209189 3.296733 5.589746 21 22 23 24 25 21 H 0.000000 22 H 3.205070 0.000000 23 O 3.798494 1.470502 0.000000 24 C 5.062000 2.462666 1.385202 0.000000 25 C 5.341204 2.993140 2.438051 1.551946 0.000000 26 H 6.429919 4.029045 3.395167 2.225136 1.099618 27 H 5.201060 2.723228 2.744697 2.191108 1.097370 28 H 4.941095 3.269939 2.678739 2.181086 1.096202 29 C 5.841869 3.781346 2.382600 1.551210 2.511064 30 H 6.033386 4.061316 2.639665 2.183526 3.474339 31 H 6.865034 4.655216 3.354502 2.223906 2.772574 32 H 5.501903 4.027460 2.636349 2.180043 2.756233 33 C 6.085361 3.036727 2.427811 1.552156 2.519975 34 H 6.253038 3.347039 2.667477 2.181898 3.479581 35 H 5.962881 2.763077 2.728394 2.190107 2.767078 36 H 7.085822 4.059864 3.388660 2.226548 2.795720 37 Br 4.909980 4.317984 5.773629 6.600933 6.725908 26 27 28 29 30 26 H 0.000000 27 H 1.775440 0.000000 28 H 1.778212 1.769744 0.000000 29 C 2.762627 3.478101 2.768710 0.000000 30 H 3.778900 4.332886 3.772627 1.097342 0.000000 31 H 2.568925 3.781776 3.137898 1.099586 1.780361 32 H 3.104305 3.771520 2.560203 1.097098 1.772261 33 C 2.800619 2.762332 3.478586 2.516310 2.761428 34 H 3.812672 3.767104 4.325836 2.771338 2.562833 35 H 3.149451 2.555249 3.766136 3.481564 3.775043 36 H 2.627275 3.132250 3.811052 2.775442 3.114977 37 Br 7.611492 5.890560 7.027726 8.045786 8.253125 31 32 33 34 35 31 H 0.000000 32 H 1.779971 0.000000 33 C 2.785487 3.476069 0.000000 34 H 3.149487 3.771310 1.097484 0.000000 35 H 3.794474 4.331030 1.097639 1.770925 0.000000 36 H 2.591962 3.790980 1.099633 1.780114 1.775273 37 Br 8.818399 8.335033 6.559151 6.763474 5.689665 36 37 36 H 0.000000 37 Br 7.450417 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516583 2.333184 -0.311292 2 6 0 -0.656734 3.600773 0.539550 3 6 0 -1.532292 4.674590 -0.114449 4 1 0 -1.639653 5.555594 0.529777 5 1 0 -1.101904 5.008581 -1.067117 6 1 0 -2.537790 4.288956 -0.324524 7 1 0 -1.076716 3.335408 1.520841 8 1 0 0.341266 4.017844 0.740518 9 6 0 0.375281 1.259907 0.326292 10 1 0 1.398711 1.647009 0.456950 11 1 0 -0.002932 1.038789 1.334837 12 6 0 0.421949 -0.021390 -0.508688 13 6 0 1.252643 -1.109223 -0.055996 14 1 0 1.382222 -1.909786 -0.780838 15 6 0 1.196122 -1.590788 1.370891 16 1 0 0.198981 -2.020721 1.549115 17 1 0 1.940117 -2.366021 1.565110 18 1 0 1.339137 -0.779560 2.088751 19 1 0 0.620739 0.204904 -1.564352 20 1 0 -1.500362 1.885389 -0.502921 21 1 0 -0.102526 2.605832 -1.294926 22 1 0 -0.755632 -0.444844 -0.560557 23 8 0 -2.186433 -0.543468 -0.885297 24 6 0 -2.991440 -1.386195 -0.136591 25 6 0 -2.963479 -1.030322 1.373744 26 1 0 -3.648031 -1.647607 1.973334 27 1 0 -1.951945 -1.160067 1.778944 28 1 0 -3.242517 0.020858 1.510922 29 6 0 -4.451966 -1.238394 -0.637861 30 1 0 -4.508597 -1.495589 -1.703132 31 1 0 -5.159868 -1.877709 -0.090831 32 1 0 -4.775252 -0.195750 -0.528304 33 6 0 -2.565554 -2.869552 -0.302312 34 1 0 -2.571033 -3.138894 -1.366218 35 1 0 -1.543974 -3.016596 0.071268 36 1 0 -3.223142 -3.569564 0.233183 37 35 0 3.548699 -0.496407 -0.221348 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5010994 0.2638317 0.1872226 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.7242288534 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000382 -0.000151 -0.000405 Ang= 0.07 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= 21035712. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 878. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1907 8. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 878. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1747 424. Error on total polarization charges = 0.01020 SCF Done: E(RB3LYP) = -3080.64344453 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0068 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 -0.000201215 -0.000240794 0.000004823 2 6 -0.000162079 -0.000081041 -0.000000507 3 6 0.000177111 -0.000039859 0.000021137 4 1 0.000047399 -0.000085544 -0.000029258 5 1 0.000066483 0.000111451 -0.000062103 6 1 0.000051042 0.000034370 0.000113771 7 1 0.000050897 0.000098682 -0.000140096 8 1 -0.000075962 0.000128884 0.000063461 9 6 -0.000168707 -0.000432584 0.000075075 10 1 0.000154921 -0.000054822 -0.000000698 11 1 0.000118223 0.000030528 -0.000012594 12 6 -0.000371664 0.000736083 0.000127050 13 6 -0.000003298 -0.000290019 -0.000147871 14 1 -0.000040221 0.000164890 0.000029789 15 6 0.000225916 0.000408731 0.000032134 16 1 -0.000060224 0.000133529 -0.000107277 17 1 -0.000054404 -0.000176122 -0.000078793 18 1 0.000049584 -0.000405172 0.000177089 19 1 0.000012339 -0.000076740 0.000110948 20 1 0.000016498 0.000226479 0.000323984 21 1 0.000096853 0.000112544 -0.000056239 22 1 0.000278743 -0.000296200 -0.000300843 23 8 -0.000631790 -0.000190937 -0.000505955 24 6 0.000126306 0.000066054 0.000382991 25 6 -0.000291512 0.000218680 -0.000147965 26 1 -0.000089141 -0.000066934 -0.000095325 27 1 -0.000015199 0.000007203 -0.000018739 28 1 0.000574069 -0.000096528 0.000538434 29 6 -0.000089592 0.000015447 0.000006015 30 1 0.000025900 -0.000015730 0.000083476 31 1 -0.000001090 -0.000013643 -0.000093961 32 1 0.000281231 0.000095331 0.000037185 33 6 -0.000073313 -0.000299624 -0.000284891 34 1 -0.000020804 0.000094360 -0.000054788 35 1 -0.000041442 0.000024866 0.000061762 36 1 0.000032427 -0.000014062 -0.000007069 37 35 0.000005718 0.000168244 -0.000044152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736083 RMS 0.000197226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000812043 RMS 0.000157629 Search for a saddle point. Step number 106 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 57 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 85 86 88 89 90 91 93 94 95 96 97 98 99 100 101 102 105 106 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 --- -0.02758 0.00139 0.00149 0.00247 0.00260 Eigenvalues --- 0.00279 0.00346 0.00425 0.00531 0.00692 Eigenvalues --- 0.00875 0.01583 0.02118 0.02245 0.02911 Eigenvalues --- 0.03386 0.03444 0.03644 0.03895 0.03999 Eigenvalues --- 0.04029 0.04179 0.04205 0.04482 0.04591 Eigenvalues --- 0.04604 0.04621 0.04718 0.04726 0.04858 Eigenvalues --- 0.04909 0.04948 0.04992 0.05649 0.06117 Eigenvalues --- 0.06433 0.06614 0.07042 0.07159 0.07496 Eigenvalues --- 0.07633 0.07754 0.07935 0.08861 0.09918 Eigenvalues --- 0.10234 0.11458 0.11775 0.11805 0.12009 Eigenvalues --- 0.12234 0.12362 0.12495 0.12728 0.12943 Eigenvalues --- 0.13403 0.13630 0.13689 0.14368 0.14514 Eigenvalues --- 0.14610 0.14887 0.16135 0.16499 0.17322 Eigenvalues --- 0.17767 0.18390 0.19040 0.20314 0.22330 Eigenvalues --- 0.23081 0.24385 0.24697 0.25823 0.27936 Eigenvalues --- 0.28478 0.29615 0.31454 0.31954 0.32309 Eigenvalues --- 0.32396 0.32497 0.32698 0.32780 0.32907 Eigenvalues --- 0.33025 0.33063 0.33213 0.33280 0.33333 Eigenvalues --- 0.33460 0.33574 0.33623 0.33707 0.33895 Eigenvalues --- 0.33965 0.34056 0.34127 0.34326 0.34344 Eigenvalues --- 0.34484 0.38113 0.43607 0.57081 1.30735 Eigenvectors required to have negative eigenvalues: R24 R16 R19 D38 R23 1 -0.69342 0.39343 0.39329 -0.11894 0.11528 A71 R14 D40 A36 D53 1 -0.11166 -0.10568 0.10277 -0.10132 -0.09551 RFO step: Lambda0=2.631781546D-10 Lambda=-9.92327066D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02260515 RMS(Int)= 0.00017585 Iteration 2 RMS(Cart)= 0.00029894 RMS(Int)= 0.00000613 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89711 0.00002 0.00000 0.00024 0.00024 2.89735 R2 2.89927 0.00007 0.00000 0.00049 0.00049 2.89976 R3 2.07445 0.00004 0.00000 -0.00016 -0.00016 2.07429 R4 2.08154 -0.00003 0.00000 -0.00017 -0.00017 2.08137 R5 2.89529 0.00034 0.00000 0.00095 0.00095 2.89624 R6 2.07847 0.00000 0.00000 0.00006 0.00006 2.07853 R7 2.07899 -0.00004 0.00000 -0.00015 -0.00015 2.07884 R8 2.07244 -0.00001 0.00000 -0.00002 -0.00002 2.07242 R9 2.07385 -0.00005 0.00000 -0.00013 -0.00013 2.07371 R10 2.07343 -0.00000 0.00000 0.00002 0.00002 2.07345 R11 2.08241 -0.00002 0.00000 -0.00005 -0.00005 2.08237 R12 2.07793 -0.00003 0.00000 0.00006 0.00006 2.07799 R13 2.89140 0.00037 0.00000 0.00024 0.00024 2.89164 R14 2.72433 -0.00009 0.00000 -0.00046 -0.00046 2.72387 R15 2.07453 -0.00000 0.00000 0.00026 0.00026 2.07480 R16 2.36684 -0.00025 0.00000 0.00176 0.00176 2.36860 R17 2.05545 -0.00003 0.00000 -0.00014 -0.00014 2.05531 R18 2.84785 -0.00000 0.00000 0.00145 0.00145 2.84930 R19 4.50166 -0.00009 0.00000 -0.00460 -0.00458 4.49707 R20 2.07947 0.00013 0.00000 0.00009 0.00009 2.07956 R21 2.06338 0.00010 0.00000 0.00035 0.00035 2.06373 R22 2.06479 0.00023 0.00000 0.00046 0.00047 2.06527 R23 6.06449 -0.00012 0.00000 -0.03316 -0.03317 6.03132 R24 2.77885 -0.00023 0.00000 -0.00775 -0.00775 2.77110 R25 2.61765 -0.00013 0.00000 -0.00004 -0.00004 2.61762 R26 2.93275 0.00019 0.00000 0.00030 0.00030 2.93306 R27 2.93136 0.00022 0.00000 0.00043 0.00043 2.93180 R28 2.93315 0.00024 0.00000 0.00136 0.00136 2.93451 R29 2.07798 -0.00004 0.00000 -0.00019 -0.00019 2.07779 R30 2.07373 0.00001 0.00000 0.00009 0.00009 2.07382 R31 2.07152 0.00079 0.00000 0.00206 0.00206 2.07358 R32 2.07368 -0.00006 0.00000 -0.00015 -0.00015 2.07353 R33 2.07792 -0.00001 0.00000 0.00000 0.00000 2.07792 R34 2.07322 0.00021 0.00000 0.00080 0.00080 2.07401 R35 2.07394 0.00001 0.00000 -0.00010 -0.00010 2.07384 R36 2.07424 0.00003 0.00000 0.00007 0.00007 2.07431 R37 2.07801 -0.00002 0.00000 -0.00000 -0.00000 2.07800 A1 1.98331 0.00002 0.00000 -0.00025 -0.00025 1.98305 A2 1.93075 -0.00022 0.00000 -0.00230 -0.00230 1.92845 A3 1.90213 0.00002 0.00000 0.00140 0.00140 1.90353 A4 1.88403 0.00006 0.00000 0.00000 -0.00000 1.88403 A5 1.90259 0.00006 0.00000 0.00206 0.00206 1.90465 A6 1.85663 0.00005 0.00000 -0.00092 -0.00091 1.85572 A7 1.97668 0.00010 0.00000 0.00069 0.00069 1.97737 A8 1.90770 -0.00006 0.00000 -0.00155 -0.00155 1.90616 A9 1.90912 -0.00005 0.00000 0.00093 0.00093 1.91005 A10 1.90892 -0.00004 0.00000 -0.00113 -0.00113 1.90779 A11 1.90782 0.00003 0.00000 0.00106 0.00106 1.90888 A12 1.84926 0.00002 0.00000 -0.00005 -0.00005 1.84921 A13 1.94790 0.00003 0.00000 -0.00003 -0.00003 1.94786 A14 1.93878 0.00009 0.00000 0.00081 0.00081 1.93959 A15 1.93810 0.00006 0.00000 0.00027 0.00027 1.93836 A16 1.87952 -0.00005 0.00000 -0.00017 -0.00017 1.87935 A17 1.88084 -0.00007 0.00000 -0.00059 -0.00059 1.88025 A18 1.87565 -0.00007 0.00000 -0.00035 -0.00035 1.87530 A19 1.92135 -0.00005 0.00000 -0.00012 -0.00012 1.92122 A20 1.89852 -0.00040 0.00000 -0.00265 -0.00265 1.89588 A21 1.95710 0.00051 0.00000 0.00130 0.00129 1.95839 A22 1.85598 0.00014 0.00000 0.00040 0.00040 1.85638 A23 1.90768 -0.00018 0.00000 0.00161 0.00161 1.90929 A24 1.92051 -0.00004 0.00000 -0.00061 -0.00061 1.91989 A25 2.06929 -0.00020 0.00000 0.00102 0.00102 2.07032 A26 1.93657 -0.00002 0.00000 -0.00140 -0.00139 1.93518 A27 1.85152 0.00044 0.00000 0.00679 0.00679 1.85831 A28 1.93174 0.00015 0.00000 0.00081 0.00079 1.93253 A29 1.87511 -0.00011 0.00000 -0.00343 -0.00344 1.87167 A30 1.77228 -0.00025 0.00000 -0.00447 -0.00447 1.76780 A31 1.99848 0.00010 0.00000 0.00019 0.00019 1.99867 A32 2.11393 -0.00011 0.00000 -0.00183 -0.00184 2.11209 A33 1.91715 0.00005 0.00000 0.00285 0.00285 1.92000 A34 1.98258 -0.00002 0.00000 0.00056 0.00057 1.98315 A35 1.59906 -0.00005 0.00000 0.00175 0.00175 1.60081 A36 1.75593 0.00005 0.00000 -0.00252 -0.00252 1.75341 A37 1.88829 0.00008 0.00000 0.00268 0.00269 1.89098 A38 1.94952 -0.00014 0.00000 -0.00215 -0.00217 1.94735 A39 1.96049 -0.00015 0.00000 -0.00379 -0.00379 1.95669 A40 1.88728 0.00001 0.00000 0.00100 0.00100 1.88828 A41 1.87787 0.00013 0.00000 0.00320 0.00320 1.88107 A42 1.89767 0.00008 0.00000 -0.00053 -0.00054 1.89713 A43 1.24791 0.00007 0.00000 0.01092 0.01093 1.25884 A44 2.07933 0.00048 0.00000 0.00489 0.00489 2.08422 A45 1.95631 0.00006 0.00000 0.00194 0.00194 1.95825 A46 1.89077 0.00010 0.00000 0.00041 0.00040 1.89118 A47 1.94362 -0.00023 0.00000 -0.00222 -0.00222 1.94140 A48 1.88557 -0.00015 0.00000 0.00009 0.00009 1.88566 A49 1.89453 0.00021 0.00000 -0.00004 -0.00004 1.89449 A50 1.89115 0.00001 0.00000 -0.00017 -0.00017 1.89098 A51 1.97220 -0.00009 0.00000 -0.00160 -0.00160 1.97060 A52 1.92713 -0.00001 0.00000 -0.00042 -0.00042 1.92671 A53 1.91462 -0.00002 0.00000 0.00162 0.00162 1.91624 A54 1.88192 -0.00000 0.00000 -0.00047 -0.00047 1.88145 A55 1.88768 0.00008 0.00000 0.00023 0.00023 1.88791 A56 1.87739 0.00005 0.00000 0.00072 0.00072 1.87810 A57 1.91767 -0.00004 0.00000 -0.00130 -0.00130 1.91637 A58 1.97142 -0.00003 0.00000 -0.00031 -0.00031 1.97111 A59 1.91318 0.00031 0.00000 0.00332 0.00332 1.91649 A60 1.88962 -0.00002 0.00000 -0.00041 -0.00041 1.88921 A61 1.88019 -0.00014 0.00000 -0.00094 -0.00094 1.87925 A62 1.88932 -0.00010 0.00000 -0.00043 -0.00043 1.88889 A63 1.91418 0.00011 0.00000 0.00066 0.00066 1.91484 A64 1.92523 -0.00003 0.00000 -0.00063 -0.00063 1.92460 A65 1.97392 -0.00005 0.00000 0.00003 0.00003 1.97395 A66 1.87728 0.00002 0.00000 0.00078 0.00078 1.87805 A67 1.88900 -0.00006 0.00000 -0.00093 -0.00093 1.88807 A68 1.88131 0.00001 0.00000 0.00012 0.00012 1.88143 A69 0.74323 0.00001 0.00000 0.00419 0.00419 0.74742 A70 2.88381 0.00040 0.00000 0.01144 0.01145 2.89525 A71 2.93748 -0.00081 0.00000 -0.00548 -0.00548 2.93200 D1 3.12688 0.00008 0.00000 0.00663 0.00663 3.13351 D2 -1.02326 0.00005 0.00000 0.00451 0.00451 -1.01875 D3 0.99423 0.00000 0.00000 0.00411 0.00411 0.99834 D4 -1.03387 0.00001 0.00000 0.00473 0.00473 -1.02913 D5 1.09917 -0.00002 0.00000 0.00262 0.00262 1.10179 D6 3.11667 -0.00006 0.00000 0.00221 0.00222 3.11888 D7 1.00153 -0.00004 0.00000 0.00313 0.00313 1.00466 D8 3.13457 -0.00007 0.00000 0.00102 0.00102 3.13559 D9 -1.13112 -0.00011 0.00000 0.00062 0.00062 -1.13051 D10 -1.07539 0.00002 0.00000 -0.00804 -0.00804 -1.08343 D11 0.95180 -0.00008 0.00000 -0.00915 -0.00915 0.94265 D12 3.07997 -0.00007 0.00000 -0.01090 -0.01090 3.06906 D13 3.05955 0.00023 0.00000 -0.00492 -0.00492 3.05463 D14 -1.19646 0.00014 0.00000 -0.00603 -0.00603 -1.20248 D15 0.93171 0.00015 0.00000 -0.00778 -0.00778 0.92393 D16 1.04971 0.00011 0.00000 -0.00491 -0.00491 1.04480 D17 3.07689 0.00001 0.00000 -0.00602 -0.00602 3.07088 D18 -1.07812 0.00002 0.00000 -0.00777 -0.00777 -1.08590 D19 3.11065 0.00003 0.00000 0.01542 0.01542 3.12608 D20 -1.07472 0.00004 0.00000 0.01574 0.01573 -1.05898 D21 1.01164 0.00005 0.00000 0.01601 0.01601 1.02765 D22 0.97829 0.00007 0.00000 0.01777 0.01777 0.99606 D23 3.07610 0.00009 0.00000 0.01808 0.01808 3.09418 D24 -1.12073 0.00010 0.00000 0.01835 0.01835 -1.10237 D25 -1.03916 0.00006 0.00000 0.01787 0.01787 -1.02129 D26 1.05865 0.00007 0.00000 0.01818 0.01818 1.07683 D27 -3.13818 0.00008 0.00000 0.01845 0.01846 -3.11972 D28 3.11037 0.00025 0.00000 0.01855 0.01855 3.12891 D29 0.84628 0.00024 0.00000 0.01783 0.01783 0.86411 D30 -1.06450 0.00032 0.00000 0.02018 0.02018 -1.04431 D31 0.97475 0.00009 0.00000 0.01670 0.01669 0.99144 D32 -1.28934 0.00009 0.00000 0.01597 0.01598 -1.27337 D33 3.08307 0.00016 0.00000 0.01832 0.01833 3.10140 D34 -1.05725 0.00006 0.00000 0.01563 0.01562 -1.04163 D35 2.96184 0.00005 0.00000 0.01491 0.01491 2.97675 D36 1.05107 0.00013 0.00000 0.01726 0.01726 1.06833 D37 -2.95519 0.00002 0.00000 -0.01081 -0.01082 -2.96600 D38 0.84805 0.00006 0.00000 -0.00941 -0.00941 0.83864 D39 -1.18556 0.00003 0.00000 -0.00711 -0.00711 -1.19267 D40 -0.68889 -0.00006 0.00000 -0.01110 -0.01110 -0.69999 D41 3.11435 -0.00001 0.00000 -0.00970 -0.00969 3.10465 D42 1.08074 -0.00004 0.00000 -0.00740 -0.00739 1.07335 D43 1.23176 -0.00033 0.00000 -0.01772 -0.01772 1.21404 D44 -1.24818 -0.00029 0.00000 -0.01631 -0.01632 -1.26450 D45 3.00139 -0.00032 0.00000 -0.01401 -0.01401 2.98738 D46 -1.66047 0.00010 0.00000 0.01900 0.01899 -1.64148 D47 0.63082 0.00039 0.00000 0.02494 0.02491 0.65574 D48 2.65731 0.00015 0.00000 0.01978 0.01981 2.67712 D49 1.14247 0.00003 0.00000 -0.01176 -0.01176 1.13071 D50 -3.06544 0.00001 0.00000 -0.01011 -0.01012 -3.07555 D51 -0.92776 -0.00009 0.00000 -0.01518 -0.01517 -0.94293 D52 -1.34298 0.00004 0.00000 -0.01025 -0.01024 -1.35322 D53 0.73230 0.00002 0.00000 -0.00860 -0.00860 0.72370 D54 2.86998 -0.00009 0.00000 -0.01367 -0.01366 2.85633 D55 -3.02718 0.00007 0.00000 -0.01117 -0.01117 -3.03835 D56 -0.95190 0.00006 0.00000 -0.00953 -0.00952 -0.96142 D57 1.18578 -0.00005 0.00000 -0.01460 -0.01458 1.17120 D58 1.80197 -0.00015 0.00000 -0.00067 -0.00065 1.80132 D59 -2.44216 -0.00006 0.00000 0.00088 0.00090 -2.44126 D60 -0.44600 -0.00008 0.00000 0.00155 0.00158 -0.44442 D61 -0.79384 0.00005 0.00000 0.00473 0.00475 -0.78909 D62 -2.87018 -0.00004 0.00000 0.00160 0.00162 -2.86856 D63 1.37290 -0.00017 0.00000 -0.00102 -0.00101 1.37189 D64 0.66448 0.00001 0.00000 -0.00480 -0.00479 0.65969 D65 1.00934 0.00027 0.00000 -0.01060 -0.01060 0.99874 D66 3.08817 0.00019 0.00000 -0.00905 -0.00905 3.07912 D67 -1.11693 0.00013 0.00000 -0.01033 -0.01033 -1.12726 D68 3.07577 0.00012 0.00000 0.01199 0.01199 3.08776 D69 -1.09812 0.00005 0.00000 0.00999 0.00999 -1.08813 D70 0.96802 0.00009 0.00000 0.01162 0.01162 0.97963 D71 0.99388 0.00006 0.00000 0.01026 0.01026 1.00414 D72 3.10318 -0.00001 0.00000 0.00826 0.00826 3.11144 D73 -1.11387 0.00003 0.00000 0.00989 0.00989 -1.10398 D74 -1.05329 0.00001 0.00000 0.01043 0.01043 -1.04286 D75 1.05600 -0.00005 0.00000 0.00844 0.00844 1.06444 D76 3.12214 -0.00001 0.00000 0.01006 0.01006 3.13220 D77 1.03069 -0.00010 0.00000 -0.01647 -0.01647 1.01422 D78 -3.14062 -0.00017 0.00000 -0.01812 -0.01812 3.12444 D79 -1.03230 -0.00009 0.00000 -0.01654 -0.01654 -1.04884 D80 -3.12957 -0.00005 0.00000 -0.01384 -0.01384 3.13977 D81 -1.01769 -0.00012 0.00000 -0.01549 -0.01549 -1.03318 D82 1.09062 -0.00005 0.00000 -0.01391 -0.01391 1.07672 D83 -1.08022 0.00012 0.00000 -0.01393 -0.01393 -1.09415 D84 1.03166 0.00005 0.00000 -0.01558 -0.01558 1.01608 D85 3.13998 0.00012 0.00000 -0.01400 -0.01400 3.12598 D86 -0.97185 -0.00001 0.00000 -0.00055 -0.00055 -0.97240 D87 1.09272 0.00006 0.00000 0.00043 0.00043 1.09315 D88 -3.08214 0.00003 0.00000 0.00015 0.00015 -3.08199 D89 -3.13357 -0.00008 0.00000 -0.00149 -0.00149 -3.13506 D90 -1.06900 -0.00001 0.00000 -0.00051 -0.00051 -1.06951 D91 1.03933 -0.00004 0.00000 -0.00079 -0.00079 1.03853 D92 1.10601 -0.00002 0.00000 -0.00148 -0.00148 1.10453 D93 -3.11260 0.00005 0.00000 -0.00051 -0.00051 -3.11311 D94 -1.00428 0.00002 0.00000 -0.00078 -0.00078 -1.00506 Item Value Threshold Converged? Maximum Force 0.000812 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.098926 0.001800 NO RMS Displacement 0.022732 0.001200 NO Predicted change in Energy=-5.036770D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224055 -0.103555 -0.232488 2 6 0 0.631770 -0.144216 1.244963 3 6 0 2.149318 -0.192808 1.453825 4 1 0 2.410124 -0.205322 2.518965 5 1 0 2.583422 -1.089585 0.993878 6 1 0 2.637830 0.678777 1.000405 7 1 0 0.222127 0.738305 1.757951 8 1 0 0.168762 -1.017070 1.728613 9 6 0 -1.294411 -0.066129 -0.450465 10 1 0 -1.757528 -0.979804 -0.044271 11 1 0 -1.711052 0.773977 0.123821 12 6 0 -1.663149 0.076421 -1.928703 13 6 0 -3.057527 0.109985 -2.292352 14 1 0 -3.247038 0.039451 -3.361013 15 6 0 -4.029015 1.003994 -1.564087 16 1 0 -3.744931 2.050324 -1.752494 17 1 0 -5.051612 0.859167 -1.918995 18 1 0 -4.006880 0.841606 -0.483552 19 1 0 -1.119711 -0.656072 -2.539925 20 1 0 0.658491 0.774870 -0.726967 21 1 0 0.640635 -0.984958 -0.745037 22 1 0 -1.151060 1.151189 -2.320715 23 8 0 -0.159200 2.155321 -2.718542 24 6 0 -0.525432 3.490216 -2.770102 25 6 0 -1.073266 4.000952 -1.410668 26 1 0 -1.317050 5.073031 -1.423055 27 1 0 -1.983345 3.453141 -1.135018 28 1 0 -0.330125 3.828129 -0.622048 29 6 0 0.730562 4.328003 -3.127259 30 1 0 1.143572 3.988619 -4.085501 31 1 0 0.519753 5.404378 -3.205161 32 1 0 1.503615 4.184163 -2.361589 33 6 0 -1.603215 3.735999 -3.860695 34 1 0 -1.237585 3.375065 -4.830436 35 1 0 -2.518762 3.179105 -3.622919 36 1 0 -1.873376 4.796410 -3.969003 37 35 0 -4.051965 -2.016674 -1.902967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533214 0.000000 3 C 2.560909 1.532624 0.000000 4 H 3.515643 2.188460 1.096677 0.000000 5 H 2.835989 2.183050 1.097363 1.771396 0.000000 6 H 2.821059 2.182064 1.097222 1.771865 1.769211 7 H 2.161152 1.099913 2.161835 2.501381 3.082321 8 H 2.164135 1.100076 2.162758 2.511433 2.525010 9 C 1.534489 2.567245 3.937212 4.749787 4.262766 10 H 2.174835 2.840611 4.257593 4.953718 4.464711 11 H 2.154451 2.754787 4.195955 4.866193 4.761551 12 C 2.543832 3.922689 5.103811 6.037606 5.285301 13 C 3.880390 5.117434 6.421586 7.289952 6.637663 14 H 4.675106 6.024442 7.235832 8.163182 7.364377 15 C 4.592214 5.561660 6.979393 7.719862 7.392602 16 H 4.764710 5.740754 7.074906 7.824193 7.579553 17 H 5.621727 6.581659 8.020970 8.746778 8.400964 18 H 4.342485 5.047443 6.536224 7.161641 7.024555 19 H 2.726766 4.201792 5.181815 6.185085 5.137011 20 H 1.097668 2.175762 2.813329 3.816421 3.184785 21 H 1.101415 2.160329 2.781837 3.793762 2.609442 22 H 2.797503 4.191732 5.190952 6.159924 5.473020 23 O 3.380810 4.650041 5.315225 6.293293 5.642114 24 C 4.462781 5.537957 6.209711 7.088633 6.693810 25 C 4.462974 5.209793 6.014815 6.728207 6.713179 26 H 5.530778 6.175427 6.929734 7.569172 7.683299 27 H 4.282204 5.044216 6.088839 6.785168 6.784092 28 H 3.989613 4.493384 5.159925 5.800315 5.940023 29 C 5.317421 6.255145 6.590670 7.433156 7.054581 30 H 5.695359 6.764326 7.012844 7.925418 7.325394 31 H 6.265904 7.113582 7.462582 8.234552 8.003887 32 H 4.955288 5.701070 5.842276 6.626397 6.343307 33 C 5.589721 6.791095 7.600076 8.505349 8.023781 34 H 5.947968 7.265694 7.980775 8.952019 8.273803 35 H 5.458381 6.683307 7.676855 8.571522 8.097456 36 H 6.509257 7.607298 8.395322 9.244427 8.895963 37 Br 4.973417 5.945834 7.283575 8.036982 7.299285 6 7 8 9 10 6 H 0.000000 7 H 2.532398 0.000000 8 H 3.082610 1.756431 0.000000 9 C 4.257045 2.797160 2.791692 0.000000 10 H 4.812630 3.181027 2.618224 1.101940 0.000000 11 H 4.437368 2.531567 3.052360 1.099624 1.762431 12 C 5.238409 4.193301 4.234097 1.530188 2.162314 13 C 6.603246 5.249368 5.277058 2.555805 2.816293 14 H 7.352712 6.223126 6.219985 3.506449 3.776016 15 C 7.150468 5.401734 5.705076 3.140601 3.377121 16 H 7.085141 5.457303 6.069925 3.489942 4.006179 17 H 8.226965 6.430152 6.639097 4.138757 4.212766 18 H 6.810346 4.787432 5.077827 2.860518 2.927471 19 H 5.332436 4.713444 4.473354 2.178163 2.596132 20 H 2.628845 2.523206 3.079083 2.144192 3.063021 21 H 3.131033 3.067528 2.518459 2.162273 2.498456 22 H 5.060504 4.323382 4.779156 2.236123 3.176654 23 O 4.882020 4.710874 5.472550 3.371604 4.419885 24 C 5.668080 5.351179 6.405932 4.315048 5.378596 25 C 5.533747 4.728959 6.047997 4.184739 5.209912 26 H 6.389343 5.592648 7.016408 5.230431 6.223494 27 H 5.797618 4.539131 5.728414 3.650822 4.570746 28 H 4.621637 3.939084 5.408368 4.015536 5.048516 29 C 5.830277 6.083561 7.243267 5.529389 6.623309 30 H 6.249343 6.749779 7.733763 5.966425 7.030870 31 H 6.671157 6.818599 8.105573 6.387956 7.478971 32 H 4.987702 5.521481 6.750141 5.435653 6.532348 33 C 7.138863 6.624743 7.547975 5.116757 6.068583 34 H 7.502500 7.245005 8.018091 5.570385 6.491733 35 H 7.363233 6.513350 7.312288 4.700536 5.539198 36 H 7.874065 7.325118 8.392241 6.029892 6.984382 37 Br 7.774856 6.265788 5.657041 3.676750 3.129584 11 12 13 14 15 11 H 0.000000 12 C 2.168349 0.000000 13 C 2.844605 1.441408 0.000000 14 H 3.878512 2.135786 1.087624 0.000000 15 C 2.876611 2.567228 1.507784 2.184210 0.000000 16 H 3.047340 2.874223 2.128118 2.622754 1.100457 17 H 3.916593 3.477710 2.162648 2.451089 1.092080 18 H 2.375774 2.857805 2.169862 3.082303 1.092893 19 H 3.080628 1.097936 2.098396 2.384000 3.488858 20 H 2.517653 2.705922 4.086722 4.767830 4.767177 21 H 3.062548 2.799109 4.155657 4.796535 5.141245 22 H 2.536068 1.253410 2.172447 2.590619 2.979392 23 O 3.520708 2.684685 3.572861 3.797949 4.199260 24 C 4.142275 3.695451 4.250379 4.434423 4.462160 25 C 3.629710 4.002283 4.455815 4.921648 4.212094 26 H 4.585840 5.034042 5.330738 5.728653 4.892004 27 H 2.972665 3.483490 3.697295 4.266762 3.219811 28 H 3.433820 4.190420 4.904409 5.510389 4.748153 29 C 5.400195 5.024176 5.730477 5.853856 6.012164 30 H 6.016743 5.275865 5.992363 5.949645 6.482374 31 H 6.123661 5.897587 6.454514 6.557091 6.538179 32 H 5.304782 5.204742 6.116187 6.383275 6.431134 33 C 4.966042 4.138683 4.209834 4.076310 4.315410 34 H 5.615558 4.413866 4.518275 4.162143 4.907453 35 H 4.524942 3.637181 3.388241 3.233637 3.354215 36 H 5.740865 5.146389 5.116244 4.988513 4.981246 37 Br 4.168391 3.176185 2.379749 2.646025 3.039704 16 17 18 19 20 16 H 0.000000 17 H 1.775948 0.000000 18 H 1.771956 1.775463 0.000000 19 H 3.851805 4.259266 3.848046 0.000000 20 H 4.697724 5.833808 4.672194 2.914861 0.000000 21 H 5.427807 6.097594 5.000411 2.535470 1.760011 22 H 2.803477 3.932043 3.409797 1.820777 2.440518 23 O 3.715069 5.123962 4.639577 2.976309 2.557467 24 C 3.670694 5.304066 4.935983 4.194980 3.598497 25 C 3.325596 5.094746 4.409887 4.792208 3.724787 26 H 3.891002 5.652394 5.101255 5.840288 4.781370 27 H 2.335029 4.093603 3.367376 4.427783 3.784038 28 H 4.012405 5.726189 4.738884 4.940623 3.211037 29 C 5.206519 6.850275 6.448838 5.348783 4.288514 30 H 5.753031 7.271005 7.028861 5.392996 4.673674 31 H 5.616711 7.304332 6.979717 6.313433 5.252908 32 H 5.698377 7.363592 6.713067 5.508314 3.874210 33 C 3.445716 4.892627 5.055711 4.611778 4.868660 34 H 4.185147 5.417844 5.743067 4.637931 5.214842 35 H 2.505220 3.834162 4.187365 4.223601 4.925629 36 H 3.994574 5.459450 5.686887 5.686813 5.752733 37 Br 4.081345 3.044669 3.191636 3.294703 5.600366 21 22 23 24 25 21 H 0.000000 22 H 3.202508 0.000000 23 O 3.794181 1.466402 0.000000 24 C 5.048543 2.462602 1.385183 0.000000 25 C 5.314115 2.992555 2.439755 1.552106 0.000000 26 H 6.402458 4.026685 3.395871 2.224072 1.099517 27 H 5.170501 2.719846 2.742151 2.190978 1.097416 28 H 4.911548 3.274968 2.687525 2.183224 1.097291 29 C 5.823283 3.779307 2.383123 1.551441 2.511463 30 H 6.012330 4.053494 2.631876 2.182717 3.474083 31 H 6.847659 4.654404 3.354720 2.223893 2.779842 32 H 5.484322 4.030869 2.647371 2.182997 2.752841 33 C 6.085197 3.042569 2.426569 1.552875 2.520650 34 H 6.263226 3.354372 2.666606 2.182979 3.480452 35 H 5.966859 2.771062 2.726456 2.190309 2.767479 36 H 7.080849 4.065247 3.387832 2.227209 2.796070 37 Br 4.942241 4.315683 5.764054 6.596529 6.732520 26 27 28 29 30 26 H 0.000000 27 H 1.775094 0.000000 28 H 1.779162 1.771126 0.000000 29 C 2.766242 3.478462 2.766047 0.000000 30 H 3.784076 4.332401 3.767366 1.097263 0.000000 31 H 2.580608 3.789237 3.143140 1.099587 1.780034 32 H 3.102755 3.767992 2.552522 1.097521 1.771932 33 C 2.794930 2.766555 3.481104 2.516926 2.767525 34 H 3.807840 3.770725 4.328889 2.771733 2.569297 35 H 3.141730 2.559574 3.770489 3.481918 3.779151 36 H 2.620662 3.138142 3.810683 2.776407 3.125392 37 Br 7.614065 5.898119 7.046599 8.039054 8.235326 31 32 33 34 35 31 H 0.000000 32 H 1.780035 0.000000 33 C 2.778526 3.478587 0.000000 34 H 3.138130 3.776775 1.097431 0.000000 35 H 3.789318 4.333661 1.097676 1.771415 0.000000 36 H 2.584598 3.789816 1.099631 1.779471 1.775379 37 Br 8.812963 8.338177 6.551512 6.749938 5.683754 36 37 36 H 0.000000 37 Br 7.445325 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550598 2.329270 -0.316088 2 6 0 -0.712132 3.595578 0.533097 3 6 0 -1.623856 4.645415 -0.111527 4 1 0 -1.732392 5.531648 0.525270 5 1 0 -1.223930 4.976640 -1.078250 6 1 0 -2.626861 4.238967 -0.292293 7 1 0 -1.114157 3.321146 1.519439 8 1 0 0.277067 4.038142 0.722279 9 6 0 0.369951 1.277549 0.317258 10 1 0 1.387436 1.684936 0.431420 11 1 0 0.007854 1.059523 1.332406 12 6 0 0.427964 -0.011139 -0.505781 13 6 0 1.266771 -1.088382 -0.043607 14 1 0 1.394411 -1.899068 -0.757344 15 6 0 1.220102 -1.548515 1.391494 16 1 0 0.222513 -1.969485 1.587978 17 1 0 1.962570 -2.324721 1.588685 18 1 0 1.378993 -0.725461 2.092744 19 1 0 0.625064 0.208534 -1.563305 20 1 0 -1.526536 1.860184 -0.496026 21 1 0 -0.153801 2.607561 -1.305139 22 1 0 -0.744531 -0.450743 -0.560912 23 8 0 -2.165616 -0.583394 -0.897445 24 6 0 -2.969877 -1.416604 -0.137409 25 6 0 -2.959880 -1.030031 1.365753 26 1 0 -3.636326 -1.649964 1.971593 27 1 0 -1.949009 -1.132915 1.780334 28 1 0 -3.261029 0.018738 1.481693 29 6 0 -4.427244 -1.294479 -0.655226 30 1 0 -4.467214 -1.560323 -1.719047 31 1 0 -5.130701 -1.941858 -0.111957 32 1 0 -4.770723 -0.256633 -0.558004 33 6 0 -2.527032 -2.899160 -0.269079 34 1 0 -2.520900 -3.191091 -1.326952 35 1 0 -1.507330 -3.027166 0.116557 36 1 0 -3.181974 -3.594990 0.275036 37 35 0 3.558041 -0.471756 -0.225427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5017715 0.2633342 0.1871802 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.5952758420 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999980 0.002198 0.000159 -0.005974 Ang= 0.73 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= 20845488. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1252. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 2159 481. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 1252. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1994 1517. Error on total polarization charges = 0.01010 SCF Done: E(RB3LYP) = -3080.64349733 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0068 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 -0.000002238 -0.000037884 -0.000004551 2 6 0.000001521 -0.000029610 -0.000005809 3 6 0.000004176 -0.000023208 -0.000008388 4 1 0.000004350 -0.000045931 -0.000009149 5 1 0.000008100 0.000011046 -0.000041182 6 1 -0.000000159 0.000010265 0.000025001 7 1 0.000028412 0.000023130 -0.000039566 8 1 -0.000020165 0.000025313 0.000030138 9 6 0.000018639 -0.000022712 -0.000010761 10 1 0.000012603 -0.000012994 -0.000012560 11 1 -0.000020824 -0.000024978 0.000001422 12 6 -0.000070534 0.000067290 0.000039131 13 6 -0.000144906 0.000092153 0.000094203 14 1 -0.000003657 0.000046580 0.000001459 15 6 0.000194800 -0.000081816 -0.000078431 16 1 -0.000007220 0.000011231 -0.000006431 17 1 0.000002204 -0.000023962 0.000016950 18 1 -0.000026740 -0.000000077 -0.000011669 19 1 -0.000035127 -0.000018163 -0.000009381 20 1 -0.000011603 -0.000007784 0.000011099 21 1 0.000022244 0.000015591 -0.000020863 22 1 0.000074866 -0.000001867 -0.000077136 23 8 0.000034830 0.000022779 0.000101005 24 6 -0.000035720 -0.000000095 0.000002497 25 6 -0.000011655 0.000002391 0.000013441 26 1 -0.000002681 0.000001116 0.000007159 27 1 0.000007684 0.000008357 0.000007380 28 1 -0.000047170 0.000021135 -0.000048436 29 6 0.000014940 -0.000000738 -0.000001414 30 1 -0.000009729 0.000014677 -0.000007491 31 1 0.000004428 0.000006059 0.000025603 32 1 0.000005144 -0.000025137 -0.000001440 33 6 0.000027673 0.000005493 -0.000001864 34 1 -0.000008804 -0.000006026 0.000003557 35 1 -0.000000223 0.000002167 0.000004098 36 1 -0.000011801 0.000004279 0.000019708 37 35 0.000004343 -0.000028067 -0.000007330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194800 RMS 0.000037650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190854 RMS 0.000025852 Search for a saddle point. Step number 107 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 57 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 85 86 88 89 90 91 93 94 95 96 97 98 99 100 101 102 105 106 107 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 --- -0.02763 0.00119 0.00221 0.00240 0.00264 Eigenvalues --- 0.00291 0.00340 0.00431 0.00531 0.00801 Eigenvalues --- 0.00882 0.01682 0.02206 0.02244 0.02918 Eigenvalues --- 0.03409 0.03467 0.03648 0.03912 0.04012 Eigenvalues --- 0.04033 0.04182 0.04211 0.04481 0.04593 Eigenvalues --- 0.04612 0.04626 0.04718 0.04726 0.04856 Eigenvalues --- 0.04911 0.04954 0.05003 0.05715 0.06127 Eigenvalues --- 0.06444 0.06629 0.07082 0.07161 0.07533 Eigenvalues --- 0.07641 0.07761 0.07964 0.08879 0.09932 Eigenvalues --- 0.10239 0.11453 0.11776 0.11812 0.12014 Eigenvalues --- 0.12282 0.12374 0.12495 0.12760 0.12969 Eigenvalues --- 0.13408 0.13631 0.13696 0.14379 0.14520 Eigenvalues --- 0.14613 0.14868 0.16135 0.16521 0.17338 Eigenvalues --- 0.17787 0.18421 0.19058 0.20325 0.22355 Eigenvalues --- 0.23120 0.24389 0.24706 0.25829 0.27940 Eigenvalues --- 0.28481 0.29619 0.31458 0.31954 0.32309 Eigenvalues --- 0.32392 0.32499 0.32698 0.32783 0.32908 Eigenvalues --- 0.33036 0.33065 0.33228 0.33284 0.33333 Eigenvalues --- 0.33460 0.33592 0.33628 0.33711 0.33909 Eigenvalues --- 0.33974 0.34064 0.34133 0.34332 0.34355 Eigenvalues --- 0.34484 0.38080 0.43560 0.56813 1.29890 Eigenvectors required to have negative eigenvalues: R24 R19 R16 D38 R23 1 -0.69313 0.39346 0.39306 -0.11903 0.11199 A71 R14 D40 A36 D53 1 -0.10954 -0.10588 0.10519 -0.10128 -0.09690 RFO step: Lambda0=1.712667057D-10 Lambda=-1.17060740D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01438826 RMS(Int)= 0.00008861 Iteration 2 RMS(Cart)= 0.00015807 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89735 -0.00000 0.00000 -0.00002 -0.00002 2.89733 R2 2.89976 0.00002 0.00000 0.00002 0.00002 2.89979 R3 2.07429 -0.00002 0.00000 0.00001 0.00001 2.07430 R4 2.08137 0.00000 0.00000 0.00003 0.00003 2.08141 R5 2.89624 0.00001 0.00000 0.00005 0.00005 2.89629 R6 2.07853 -0.00000 0.00000 0.00001 0.00001 2.07854 R7 2.07884 -0.00000 0.00000 0.00001 0.00001 2.07885 R8 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 R9 2.07371 0.00000 0.00000 0.00004 0.00004 2.07375 R10 2.07345 0.00000 0.00000 -0.00003 -0.00003 2.07342 R11 2.08237 0.00000 0.00000 0.00006 0.00006 2.08242 R12 2.07799 -0.00001 0.00000 -0.00001 -0.00001 2.07798 R13 2.89164 -0.00000 0.00000 -0.00003 -0.00003 2.89161 R14 2.72387 -0.00003 0.00000 0.00009 0.00009 2.72396 R15 2.07480 -0.00000 0.00000 0.00003 0.00003 2.07482 R16 2.36860 0.00004 0.00000 -0.00037 -0.00037 2.36823 R17 2.05531 -0.00001 0.00000 -0.00001 -0.00001 2.05531 R18 2.84930 -0.00019 0.00000 -0.00034 -0.00034 2.84895 R19 4.49707 0.00002 0.00000 -0.00058 -0.00058 4.49649 R20 2.07956 0.00001 0.00000 -0.00000 -0.00000 2.07956 R21 2.06373 -0.00000 0.00000 0.00001 0.00001 2.06374 R22 2.06527 -0.00002 0.00000 -0.00023 -0.00023 2.06504 R23 6.03132 -0.00001 0.00000 -0.00969 -0.00969 6.02163 R24 2.77110 -0.00002 0.00000 0.00062 0.00062 2.77172 R25 2.61762 0.00001 0.00000 -0.00007 -0.00007 2.61755 R26 2.93306 -0.00001 0.00000 -0.00013 -0.00013 2.93292 R27 2.93180 0.00001 0.00000 -0.00004 -0.00004 2.93175 R28 2.93451 -0.00001 0.00000 -0.00012 -0.00012 2.93439 R29 2.07779 0.00000 0.00000 0.00003 0.00003 2.07782 R30 2.07382 -0.00001 0.00000 -0.00006 -0.00006 2.07375 R31 2.07358 -0.00007 0.00000 -0.00027 -0.00027 2.07331 R32 2.07353 0.00000 0.00000 0.00002 0.00002 2.07355 R33 2.07792 -0.00000 0.00000 0.00002 0.00002 2.07794 R34 2.07401 0.00000 0.00000 -0.00001 -0.00001 2.07401 R35 2.07384 0.00000 0.00000 -0.00002 -0.00002 2.07382 R36 2.07431 0.00000 0.00000 0.00001 0.00001 2.07432 R37 2.07800 -0.00000 0.00000 -0.00001 -0.00001 2.07799 A1 1.98305 0.00003 0.00000 0.00009 0.00009 1.98314 A2 1.92845 -0.00002 0.00000 0.00038 0.00038 1.92883 A3 1.90353 -0.00000 0.00000 -0.00021 -0.00021 1.90332 A4 1.88403 0.00000 0.00000 -0.00026 -0.00026 1.88377 A5 1.90465 -0.00001 0.00000 -0.00001 -0.00001 1.90463 A6 1.85572 -0.00000 0.00000 0.00001 0.00001 1.85572 A7 1.97737 -0.00001 0.00000 -0.00011 -0.00011 1.97727 A8 1.90616 0.00000 0.00000 -0.00007 -0.00007 1.90609 A9 1.91005 0.00001 0.00000 0.00021 0.00021 1.91026 A10 1.90779 0.00000 0.00000 -0.00018 -0.00018 1.90761 A11 1.90888 0.00000 0.00000 0.00015 0.00015 1.90903 A12 1.84921 -0.00000 0.00000 -0.00001 -0.00001 1.84920 A13 1.94786 0.00000 0.00000 0.00005 0.00005 1.94791 A14 1.93959 0.00000 0.00000 -0.00020 -0.00020 1.93939 A15 1.93836 0.00000 0.00000 0.00021 0.00021 1.93857 A16 1.87935 -0.00000 0.00000 -0.00003 -0.00003 1.87932 A17 1.88025 -0.00000 0.00000 0.00001 0.00001 1.88027 A18 1.87530 -0.00000 0.00000 -0.00005 -0.00005 1.87526 A19 1.92122 -0.00000 0.00000 -0.00008 -0.00008 1.92115 A20 1.89588 0.00003 0.00000 0.00025 0.00025 1.89612 A21 1.95839 -0.00003 0.00000 0.00028 0.00028 1.95867 A22 1.85638 -0.00001 0.00000 -0.00020 -0.00020 1.85617 A23 1.90929 0.00001 0.00000 -0.00027 -0.00027 1.90902 A24 1.91989 0.00001 0.00000 -0.00000 -0.00000 1.91989 A25 2.07032 0.00002 0.00000 0.00009 0.00009 2.07041 A26 1.93518 -0.00003 0.00000 -0.00021 -0.00021 1.93497 A27 1.85831 0.00003 0.00000 -0.00044 -0.00044 1.85787 A28 1.93253 -0.00000 0.00000 -0.00030 -0.00030 1.93223 A29 1.87167 -0.00001 0.00000 0.00049 0.00049 1.87216 A30 1.76780 -0.00000 0.00000 0.00048 0.00048 1.76828 A31 1.99867 0.00002 0.00000 -0.00015 -0.00015 1.99852 A32 2.11209 -0.00002 0.00000 0.00018 0.00018 2.11227 A33 1.92000 -0.00003 0.00000 -0.00025 -0.00025 1.91975 A34 1.98315 -0.00001 0.00000 0.00015 0.00015 1.98330 A35 1.60081 0.00000 0.00000 0.00071 0.00071 1.60151 A36 1.75341 0.00004 0.00000 -0.00063 -0.00064 1.75277 A37 1.89098 0.00000 0.00000 0.00050 0.00050 1.89148 A38 1.94735 -0.00002 0.00000 0.00001 0.00001 1.94736 A39 1.95669 0.00003 0.00000 -0.00048 -0.00048 1.95622 A40 1.88828 0.00001 0.00000 0.00012 0.00012 1.88840 A41 1.88107 -0.00000 0.00000 0.00029 0.00029 1.88137 A42 1.89713 -0.00002 0.00000 -0.00041 -0.00041 1.89672 A43 1.25884 -0.00001 0.00000 0.00339 0.00339 1.26223 A44 2.08422 0.00001 0.00000 -0.00045 -0.00045 2.08377 A45 1.95825 0.00006 0.00000 -0.00035 -0.00035 1.95790 A46 1.89118 -0.00004 0.00000 -0.00045 -0.00045 1.89072 A47 1.94140 -0.00002 0.00000 0.00021 0.00021 1.94161 A48 1.88566 0.00001 0.00000 0.00015 0.00015 1.88580 A49 1.89449 -0.00004 0.00000 -0.00005 -0.00005 1.89444 A50 1.89098 0.00003 0.00000 0.00052 0.00052 1.89150 A51 1.97060 -0.00001 0.00000 0.00022 0.00022 1.97082 A52 1.92671 0.00001 0.00000 0.00005 0.00005 1.92676 A53 1.91624 0.00000 0.00000 -0.00013 -0.00013 1.91610 A54 1.88145 -0.00000 0.00000 -0.00003 -0.00003 1.88143 A55 1.88791 -0.00000 0.00000 -0.00002 -0.00002 1.88789 A56 1.87810 -0.00000 0.00000 -0.00009 -0.00009 1.87801 A57 1.91637 -0.00000 0.00000 -0.00008 -0.00008 1.91629 A58 1.97111 0.00001 0.00000 0.00032 0.00032 1.97143 A59 1.91649 -0.00002 0.00000 -0.00058 -0.00058 1.91592 A60 1.88921 -0.00000 0.00000 0.00010 0.00010 1.88931 A61 1.87925 0.00000 0.00000 0.00007 0.00007 1.87933 A62 1.88889 0.00001 0.00000 0.00017 0.00017 1.88905 A63 1.91484 0.00000 0.00000 -0.00010 -0.00010 1.91473 A64 1.92460 -0.00001 0.00000 0.00003 0.00003 1.92462 A65 1.97395 0.00000 0.00000 -0.00005 -0.00005 1.97390 A66 1.87805 -0.00001 0.00000 -0.00007 -0.00007 1.87798 A67 1.88807 0.00001 0.00000 0.00026 0.00026 1.88833 A68 1.88143 -0.00000 0.00000 -0.00005 -0.00005 1.88138 A69 0.74742 -0.00003 0.00000 0.00119 0.00119 0.74861 A70 2.89525 -0.00002 0.00000 -0.00357 -0.00357 2.89168 A71 2.93200 0.00009 0.00000 0.00443 0.00443 2.93643 D1 3.13351 -0.00002 0.00000 -0.00346 -0.00346 3.13005 D2 -1.01875 -0.00002 0.00000 -0.00382 -0.00382 -1.02256 D3 0.99834 -0.00002 0.00000 -0.00374 -0.00374 0.99460 D4 -1.02913 -0.00001 0.00000 -0.00345 -0.00345 -1.03259 D5 1.10179 -0.00001 0.00000 -0.00381 -0.00381 1.09799 D6 3.11888 -0.00001 0.00000 -0.00373 -0.00373 3.11515 D7 1.00466 -0.00002 0.00000 -0.00335 -0.00335 1.00131 D8 3.13559 -0.00002 0.00000 -0.00371 -0.00371 3.13188 D9 -1.13051 -0.00002 0.00000 -0.00363 -0.00363 -1.13414 D10 -1.08343 -0.00001 0.00000 0.00395 0.00395 -1.07948 D11 0.94265 -0.00000 0.00000 0.00381 0.00381 0.94645 D12 3.06906 0.00001 0.00000 0.00416 0.00416 3.07322 D13 3.05463 -0.00001 0.00000 0.00359 0.00359 3.05822 D14 -1.20248 -0.00000 0.00000 0.00345 0.00345 -1.19903 D15 0.92393 0.00001 0.00000 0.00380 0.00380 0.92773 D16 1.04480 -0.00000 0.00000 0.00373 0.00373 1.04853 D17 3.07088 0.00000 0.00000 0.00359 0.00359 3.07446 D18 -1.08590 0.00001 0.00000 0.00394 0.00394 -1.08196 D19 3.12608 0.00002 0.00000 0.01618 0.01618 -3.14092 D20 -1.05898 0.00002 0.00000 0.01604 0.01604 -1.04294 D21 1.02765 0.00002 0.00000 0.01599 0.01599 1.04364 D22 0.99606 0.00002 0.00000 0.01647 0.01647 1.01253 D23 3.09418 0.00003 0.00000 0.01633 0.01633 3.11051 D24 -1.10237 0.00002 0.00000 0.01628 0.01628 -1.08609 D25 -1.02129 0.00002 0.00000 0.01650 0.01650 -1.00479 D26 1.07683 0.00002 0.00000 0.01635 0.01635 1.09319 D27 -3.11972 0.00002 0.00000 0.01630 0.01630 -3.10342 D28 3.12891 -0.00002 0.00000 0.00661 0.00661 3.13552 D29 0.86411 -0.00000 0.00000 0.00718 0.00719 0.87129 D30 -1.04431 -0.00000 0.00000 0.00695 0.00695 -1.03736 D31 0.99144 -0.00000 0.00000 0.00670 0.00670 0.99814 D32 -1.27337 0.00001 0.00000 0.00728 0.00728 -1.26609 D33 3.10140 0.00002 0.00000 0.00705 0.00705 3.10845 D34 -1.04163 -0.00000 0.00000 0.00711 0.00711 -1.03452 D35 2.97675 0.00001 0.00000 0.00769 0.00769 2.98444 D36 1.06833 0.00002 0.00000 0.00745 0.00745 1.07579 D37 -2.96600 0.00001 0.00000 -0.00229 -0.00229 -2.96829 D38 0.83864 0.00003 0.00000 -0.00261 -0.00261 0.83603 D39 -1.19267 0.00001 0.00000 -0.00165 -0.00165 -1.19432 D40 -0.69999 -0.00002 0.00000 -0.00283 -0.00283 -0.70281 D41 3.10465 -0.00000 0.00000 -0.00314 -0.00314 3.10151 D42 1.07335 -0.00002 0.00000 -0.00219 -0.00219 1.07116 D43 1.21404 -0.00003 0.00000 -0.00216 -0.00216 1.21188 D44 -1.26450 -0.00001 0.00000 -0.00248 -0.00248 -1.26698 D45 2.98738 -0.00003 0.00000 -0.00153 -0.00153 2.98585 D46 -1.64148 -0.00011 0.00000 -0.02478 -0.02478 -1.66626 D47 0.65574 -0.00010 0.00000 -0.02658 -0.02658 0.62915 D48 2.67712 -0.00009 0.00000 -0.02473 -0.02473 2.65240 D49 1.13071 0.00001 0.00000 -0.00391 -0.00391 1.12680 D50 -3.07555 0.00001 0.00000 -0.00344 -0.00344 -3.07899 D51 -0.94293 -0.00000 0.00000 -0.00431 -0.00431 -0.94724 D52 -1.35322 0.00002 0.00000 -0.00412 -0.00412 -1.35734 D53 0.72370 0.00002 0.00000 -0.00365 -0.00365 0.72006 D54 2.85633 0.00000 0.00000 -0.00452 -0.00452 2.85181 D55 -3.03835 -0.00000 0.00000 -0.00465 -0.00465 -3.04300 D56 -0.96142 0.00000 0.00000 -0.00418 -0.00418 -0.96560 D57 1.17120 -0.00001 0.00000 -0.00505 -0.00505 1.16615 D58 1.80132 -0.00001 0.00000 0.00052 0.00052 1.80183 D59 -2.44126 0.00000 0.00000 0.00060 0.00060 -2.44066 D60 -0.44442 -0.00001 0.00000 0.00082 0.00083 -0.44360 D61 -0.78909 0.00000 0.00000 0.00164 0.00165 -0.78744 D62 -2.86856 -0.00001 0.00000 0.00112 0.00112 -2.86744 D63 1.37189 -0.00001 0.00000 0.00104 0.00104 1.37294 D64 0.65969 -0.00004 0.00000 -0.00210 -0.00210 0.65758 D65 0.99874 -0.00005 0.00000 0.01090 0.01090 1.00964 D66 3.07912 -0.00003 0.00000 0.01057 0.01057 3.08969 D67 -1.12726 -0.00002 0.00000 0.01106 0.01106 -1.11620 D68 3.08776 0.00001 0.00000 0.00232 0.00232 3.09008 D69 -1.08813 0.00000 0.00000 0.00246 0.00246 -1.08566 D70 0.97963 0.00001 0.00000 0.00229 0.00229 0.98193 D71 1.00414 0.00001 0.00000 0.00299 0.00299 1.00713 D72 3.11144 0.00001 0.00000 0.00314 0.00314 3.11458 D73 -1.10398 0.00001 0.00000 0.00297 0.00297 -1.10101 D74 -1.04286 -0.00001 0.00000 0.00232 0.00232 -1.04054 D75 1.06444 -0.00001 0.00000 0.00246 0.00246 1.06690 D76 3.13220 -0.00001 0.00000 0.00229 0.00229 3.13449 D77 1.01422 -0.00002 0.00000 0.00209 0.00209 1.01631 D78 3.12444 -0.00001 0.00000 0.00238 0.00238 3.12682 D79 -1.04884 -0.00001 0.00000 0.00240 0.00240 -1.04645 D80 3.13977 0.00004 0.00000 0.00149 0.00149 3.14127 D81 -1.03318 0.00004 0.00000 0.00178 0.00178 -1.03141 D82 1.07672 0.00004 0.00000 0.00180 0.00180 1.07851 D83 -1.09415 0.00001 0.00000 0.00180 0.00180 -1.09235 D84 1.01608 0.00001 0.00000 0.00208 0.00208 1.01816 D85 3.12598 0.00001 0.00000 0.00210 0.00210 3.12808 D86 -0.97240 0.00003 0.00000 0.00222 0.00222 -0.97018 D87 1.09315 0.00002 0.00000 0.00208 0.00208 1.09524 D88 -3.08199 0.00001 0.00000 0.00200 0.00200 -3.07999 D89 -3.13506 -0.00000 0.00000 0.00256 0.00256 -3.13251 D90 -1.06951 -0.00001 0.00000 0.00242 0.00242 -1.06709 D91 1.03853 -0.00001 0.00000 0.00233 0.00233 1.04087 D92 1.10453 -0.00001 0.00000 0.00212 0.00212 1.10665 D93 -3.11311 -0.00002 0.00000 0.00198 0.00198 -3.11113 D94 -1.00506 -0.00002 0.00000 0.00190 0.00190 -1.00317 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.066133 0.001800 NO RMS Displacement 0.014384 0.001200 NO Predicted change in Energy=-5.887407D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225846 -0.101639 -0.231690 2 6 0 0.634434 -0.154265 1.245131 3 6 0 2.152208 -0.202642 1.452586 4 1 0 2.413310 -0.240318 2.517060 5 1 0 2.589152 -1.086512 0.970820 6 1 0 2.637798 0.681305 1.020493 7 1 0 0.224204 0.723567 1.765652 8 1 0 0.172697 -1.031569 1.721907 9 6 0 -1.292872 -0.069212 -0.448801 10 1 0 -1.752013 -0.987027 -0.047375 11 1 0 -1.712935 0.765878 0.130282 12 6 0 -1.663283 0.079618 -1.925985 13 6 0 -3.058085 0.117744 -2.287743 14 1 0 -3.248848 0.053827 -3.356594 15 6 0 -4.027293 1.008636 -1.553025 16 1 0 -3.739807 2.055744 -1.731681 17 1 0 -5.050012 0.870082 -1.910098 18 1 0 -4.006997 0.836176 -0.474138 19 1 0 -1.122701 -0.652354 -2.540380 20 1 0 0.655806 0.783280 -0.718454 21 1 0 0.646274 -0.976399 -0.752449 22 1 0 -1.148775 1.154351 -2.314287 23 8 0 -0.153990 2.160449 -2.700890 24 6 0 -0.526035 3.492923 -2.769625 25 6 0 -1.087917 4.014715 -1.420241 26 1 0 -1.338989 5.084887 -1.446098 27 1 0 -1.996250 3.463623 -1.145504 28 1 0 -0.349805 3.855636 -0.624238 29 6 0 0.729511 4.332397 -3.124286 30 1 0 1.151291 3.986149 -4.076242 31 1 0 0.515613 5.407325 -3.213125 32 1 0 1.496780 4.197660 -2.351183 33 6 0 -1.595608 3.722367 -3.871710 34 1 0 -1.220938 3.351017 -4.834027 35 1 0 -2.511352 3.165413 -3.634816 36 1 0 -1.868177 4.780558 -3.994649 37 35 0 -4.055440 -2.008984 -1.908205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533203 0.000000 3 C 2.560831 1.532650 0.000000 4 H 3.515658 2.188517 1.096676 0.000000 5 H 2.828643 2.182946 1.097381 1.771390 0.000000 6 H 2.828157 2.182225 1.097207 1.771862 1.769184 7 H 2.161098 1.099918 2.161729 2.507164 3.082389 8 H 2.164286 1.100081 2.162896 2.505732 2.531088 9 C 1.534501 2.567322 3.937214 4.749883 4.256798 10 H 2.174813 2.838871 4.255360 4.948112 4.460082 11 H 2.154642 2.756754 4.198315 4.871861 4.758761 12 C 2.544071 3.923032 5.104154 6.038345 5.275845 13 C 3.880681 5.117605 6.421827 7.290438 6.630215 14 H 4.675756 6.024869 7.236394 8.163722 7.355891 15 C 4.589971 5.560010 6.977616 7.720547 7.384903 16 H 4.757171 5.734067 7.067934 7.822054 7.565250 17 H 5.621029 6.581616 8.020620 8.748364 8.395521 18 H 4.342263 5.047746 6.536606 7.164248 7.020956 19 H 2.729820 4.203059 5.183729 6.184726 5.127853 20 H 1.097673 2.176031 2.815079 3.821664 3.176097 21 H 1.101433 2.160178 2.780057 3.788656 2.599338 22 H 2.793619 4.190676 5.189147 6.162423 5.457609 23 O 3.370203 4.642261 5.306044 6.291399 5.616853 24 C 4.464002 5.546795 6.217495 7.108155 6.683303 25 C 4.481406 5.239379 6.044637 6.772461 6.727595 26 H 5.551896 6.211749 6.967696 7.625232 7.704411 27 H 4.299286 5.071957 6.115658 6.824790 6.797681 28 H 4.018145 4.532391 5.200277 5.854860 5.967118 29 C 5.318032 6.263464 6.598363 7.454507 7.042211 30 H 5.687446 6.762188 7.008263 7.932676 7.298779 31 H 6.270694 7.128916 7.477902 8.266325 7.998430 32 H 4.958982 5.711074 5.853281 6.650975 6.336518 33 C 5.584843 6.795839 7.602628 8.520016 8.005475 34 H 5.932582 7.258483 7.970452 8.952314 8.240431 35 H 5.454095 6.688057 7.679468 8.584688 8.081206 36 H 6.510042 7.620422 8.406435 9.270527 8.885167 37 Br 4.977758 5.947976 7.286472 8.034666 7.300023 6 7 8 9 10 6 H 0.000000 7 H 2.526357 0.000000 8 H 3.082635 1.756436 0.000000 9 C 4.262894 2.798896 2.790340 0.000000 10 H 4.816026 3.180980 2.614737 1.101970 0.000000 11 H 4.441678 2.535495 3.052817 1.099620 1.762318 12 C 5.248148 4.195887 4.232337 1.530173 2.162124 13 C 6.610983 5.250758 5.275999 2.555903 2.818792 14 H 7.362419 6.224793 6.219022 3.506600 3.778203 15 C 7.152173 5.400937 5.703291 3.139766 3.380319 16 H 7.080775 5.451552 6.063534 3.485499 4.005828 17 H 8.229606 6.430393 6.639610 4.139295 4.218457 18 H 6.812577 4.788780 5.077492 2.861266 2.931066 19 H 5.347879 4.716909 4.470901 2.178008 2.592896 20 H 2.638679 2.522028 3.079356 2.144015 3.062993 21 H 3.139661 3.067387 2.519872 2.162285 2.499804 22 H 5.067806 4.326263 4.776546 2.235600 3.176206 23 O 4.881663 4.707192 5.464141 3.367543 4.416041 24 C 5.681552 5.366650 6.413510 4.320077 5.383643 25 C 5.563251 4.764791 6.076777 4.202875 5.229073 26 H 6.425764 5.637377 7.052126 5.249901 6.244610 27 H 5.822992 4.573090 5.756138 3.668931 4.590623 28 H 4.659108 3.981321 5.446299 4.040369 5.074479 29 C 5.843905 6.098400 7.250363 5.533752 6.627338 30 H 6.253672 6.755121 7.730050 5.964747 7.028045 31 H 6.690475 6.841836 8.119820 6.395667 7.486777 32 H 5.003487 5.535079 6.759297 5.441269 6.537826 33 C 7.148667 6.639606 7.550852 5.117033 6.068640 34 H 7.502840 7.248979 8.008093 5.561776 6.481721 35 H 7.372681 6.527705 7.315275 4.700870 5.539772 36 H 7.890459 7.349715 8.403868 6.035253 6.989957 37 Br 7.785522 6.267329 5.657755 3.677548 3.132548 11 12 13 14 15 11 H 0.000000 12 C 2.168330 0.000000 13 C 2.841892 1.441456 0.000000 14 H 3.876126 2.135726 1.087621 0.000000 15 C 2.872057 2.567240 1.507602 2.184147 0.000000 16 H 3.039551 2.873113 2.128331 2.624701 1.100455 17 H 3.912811 3.477789 2.162498 2.450064 1.092086 18 H 2.373392 2.858887 2.169272 3.081462 1.092772 19 H 3.080940 1.097949 2.098234 2.384407 3.488612 20 H 2.516265 2.707664 4.086391 4.768460 4.762218 21 H 3.062778 2.797573 4.156507 4.797386 5.140381 22 H 2.538721 1.253215 2.172722 2.589955 2.981043 23 O 3.520039 2.684828 3.574507 3.800783 4.200803 24 C 4.153910 3.695364 4.246801 4.425565 4.462130 25 C 3.653726 4.008967 4.452022 4.909961 4.206432 26 H 4.612879 5.038668 5.323172 5.710440 4.884080 27 H 2.997620 3.488769 3.691491 4.252603 3.212191 28 H 3.460351 4.204531 4.906512 5.506720 4.742570 29 C 5.410898 5.024691 5.727912 5.847005 6.011941 30 H 6.022357 5.273179 5.990169 5.944936 6.484592 31 H 6.139041 5.898201 6.450372 6.546120 6.537766 32 H 5.313856 5.208173 6.115270 6.379905 6.428244 33 C 4.977001 4.130381 4.200130 4.056690 4.318996 34 H 5.618663 4.399367 4.506964 4.143271 4.911960 35 H 4.535548 3.627872 3.376656 3.209871 3.359109 36 H 5.758196 5.140058 5.106000 4.965416 4.985048 37 Br 4.164446 3.175687 2.379441 2.646433 3.038581 16 17 18 19 20 16 H 0.000000 17 H 1.776025 0.000000 18 H 1.772047 1.775108 0.000000 19 H 3.851886 4.258971 3.847628 0.000000 20 H 4.686919 5.829572 4.669500 2.922935 0.000000 21 H 5.421300 6.098960 5.001582 2.535937 1.760033 22 H 2.804529 3.932407 3.414208 1.820984 2.437394 23 O 3.715967 5.124591 4.643037 2.979266 2.546059 24 C 3.670305 5.299476 4.944155 4.194268 3.598085 25 C 3.311658 5.082014 4.418060 4.799735 3.738349 26 H 3.875718 5.634853 5.110237 5.844670 4.797134 27 H 2.316402 4.078789 3.375991 4.432836 3.794735 28 H 3.994765 5.714797 4.744968 4.958925 3.234115 29 C 5.205506 6.845784 6.456110 5.349708 4.288321 30 H 5.757279 7.270365 7.036009 5.389399 4.666757 31 H 5.615725 7.297988 6.989381 6.313190 5.255933 32 H 5.691523 7.357161 6.716728 5.515444 3.876988 33 C 3.457592 4.890435 5.068372 4.597202 4.863140 34 H 4.200832 5.419060 5.752841 4.614916 5.201287 35 H 2.522378 3.832491 4.201450 4.207313 4.920428 36 H 4.006075 5.455387 5.703218 5.673374 5.751711 37 Br 4.080784 3.046013 3.186507 3.292574 5.604291 21 22 23 24 25 21 H 0.000000 22 H 3.194000 0.000000 23 O 3.778447 1.466728 0.000000 24 C 5.041642 2.462530 1.385146 0.000000 25 C 5.325841 2.997449 2.439382 1.552036 0.000000 26 H 6.415732 4.029770 3.395742 2.224178 1.099534 27 H 5.181816 2.723417 2.740695 2.190927 1.097384 28 H 4.935299 3.285050 2.687840 2.182958 1.097149 29 C 5.815141 3.779422 2.382687 1.551417 2.511520 30 H 5.994125 4.051403 2.632210 2.182645 3.474077 31 H 6.842801 4.654662 3.354542 2.224108 2.779407 32 H 5.481807 4.032624 2.645291 2.182551 2.753322 33 C 6.069121 3.036434 2.426659 1.552811 2.520500 34 H 6.234765 3.343597 2.665728 2.182838 3.480248 35 H 5.952583 2.764920 2.727513 2.190274 2.766193 36 H 7.069433 4.060854 3.387805 2.227114 2.796945 37 Br 4.950567 4.315123 5.764879 6.593157 6.732700 26 27 28 29 30 26 H 0.000000 27 H 1.775062 0.000000 28 H 1.779044 1.770924 0.000000 29 C 2.767896 3.478522 2.764501 0.000000 30 H 3.785020 4.332352 3.766518 1.097273 0.000000 31 H 2.581839 3.789787 3.139908 1.099597 1.780112 32 H 3.106112 3.767456 2.551313 1.097517 1.771985 33 C 2.793906 2.767609 3.480785 2.517332 2.767105 34 H 3.807664 3.770808 4.328491 2.773188 2.570039 35 H 3.138360 2.559479 3.769917 3.482195 3.779341 36 H 2.620643 3.141393 3.810592 2.776034 3.123288 37 Br 7.610233 5.896728 7.055073 8.036648 8.231163 31 32 33 34 35 31 H 0.000000 32 H 1.780146 0.000000 33 C 2.780301 3.478616 0.000000 34 H 3.141868 3.777209 1.097420 0.000000 35 H 3.790317 4.333402 1.097681 1.771363 0.000000 36 H 2.585744 3.789946 1.099626 1.779624 1.775345 37 Br 8.809027 8.339413 6.538693 6.732343 5.669195 36 37 36 H 0.000000 37 Br 7.432042 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553669 2.331528 -0.313617 2 6 0 -0.707154 3.602014 0.530789 3 6 0 -1.620323 4.651001 -0.113233 4 1 0 -1.710032 5.547138 0.512537 5 1 0 -1.233778 4.964793 -1.091171 6 1 0 -2.629877 4.251437 -0.271389 7 1 0 -1.104236 3.332942 1.520611 8 1 0 0.284121 4.043112 0.712407 9 6 0 0.372015 1.282392 0.316554 10 1 0 1.389715 1.691307 0.423395 11 1 0 0.016758 1.066340 1.334531 12 6 0 0.426929 -0.008267 -0.503574 13 6 0 1.263578 -1.086378 -0.039366 14 1 0 1.387214 -1.899867 -0.750611 15 6 0 1.219106 -1.541174 1.397313 16 1 0 0.219593 -1.954844 1.599430 17 1 0 1.957384 -2.321346 1.594613 18 1 0 1.386533 -0.716626 2.094622 19 1 0 0.624689 0.208772 -1.561533 20 1 0 -1.531178 1.861716 -0.482847 21 1 0 -0.165422 2.605044 -1.307402 22 1 0 -0.746591 -0.444747 -0.557298 23 8 0 -2.170594 -0.569576 -0.885817 24 6 0 -2.969096 -1.418389 -0.137124 25 6 0 -2.958886 -1.053542 1.371385 26 1 0 -3.629106 -1.687348 1.969774 27 1 0 -1.946371 -1.154312 1.782370 28 1 0 -3.267928 -0.009069 1.502944 29 6 0 -4.427684 -1.296060 -0.651374 30 1 0 -4.467849 -1.548224 -1.718523 31 1 0 -5.127820 -1.953277 -0.115660 32 1 0 -4.774985 -0.260892 -0.540230 33 6 0 -2.518213 -2.896331 -0.290799 34 1 0 -2.509626 -3.172060 -1.352981 35 1 0 -1.498121 -3.024707 0.093694 36 1 0 -3.169790 -3.603750 0.242290 37 35 0 3.555767 -0.476163 -0.227108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5006572 0.2635773 0.1871796 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.5584367960 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000463 -0.000151 0.000073 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= 20877132. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 1022. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2223 1014. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1022. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1418 857. Error on total polarization charges = 0.01009 SCF Done: E(RB3LYP) = -3080.64349634 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0068 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 0.000010186 -0.000001953 -0.000001651 2 6 0.000000888 -0.000006888 -0.000002788 3 6 -0.000001458 -0.000007208 -0.000004020 4 1 0.000003191 0.000019959 -0.000004936 5 1 -0.000003392 -0.000019037 0.000013190 6 1 0.000002863 -0.000018005 -0.000031122 7 1 0.000005487 -0.000016215 0.000018134 8 1 0.000002106 -0.000017227 -0.000027049 9 6 0.000003612 -0.000009279 -0.000012319 10 1 -0.000016326 0.000005539 -0.000001558 11 1 0.000010663 0.000005843 0.000002138 12 6 -0.000010228 0.000036311 -0.000003049 13 6 -0.000121738 0.000004114 0.000067511 14 1 -0.000006204 0.000000268 -0.000001799 15 6 0.000117092 -0.000017043 -0.000083717 16 1 -0.000014043 -0.000010627 -0.000006610 17 1 0.000001467 -0.000021606 -0.000003614 18 1 -0.000011290 0.000050879 0.000056591 19 1 -0.000003966 0.000017092 -0.000023041 20 1 -0.000027091 0.000082290 0.000037339 21 1 0.000000145 0.000003916 -0.000011533 22 1 0.000013775 0.000036135 0.000013299 23 8 -0.000053016 -0.000050407 0.000004222 24 6 -0.000015986 -0.000001657 -0.000032556 25 6 0.000017203 0.000002099 -0.000006396 26 1 0.000010190 -0.000003651 0.000004071 27 1 -0.000004421 0.000024977 -0.000007181 28 1 0.000096484 -0.000067085 0.000091749 29 6 -0.000007007 -0.000006995 -0.000008464 30 1 -0.000012141 0.000012778 -0.000000834 31 1 -0.000002063 0.000002625 0.000025799 32 1 -0.000001624 -0.000009158 0.000006006 33 6 0.000009537 -0.000015854 -0.000067609 34 1 0.000004686 0.000025735 -0.000010056 35 1 -0.000004403 0.000008830 0.000005719 36 1 -0.000013963 0.000004356 0.000021180 37 35 0.000020783 -0.000043850 -0.000015048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121738 RMS 0.000030830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256124 RMS 0.000046435 Search for a saddle point. Step number 108 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 85 86 88 89 90 91 93 94 95 96 97 98 99 100 101 102 105 106 107 108 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 --- -0.02753 0.00116 0.00187 0.00213 0.00275 Eigenvalues --- 0.00320 0.00343 0.00414 0.00522 0.00816 Eigenvalues --- 0.00846 0.01654 0.02180 0.02355 0.02918 Eigenvalues --- 0.03402 0.03456 0.03646 0.03910 0.04009 Eigenvalues --- 0.04033 0.04179 0.04214 0.04482 0.04594 Eigenvalues --- 0.04612 0.04629 0.04718 0.04726 0.04857 Eigenvalues --- 0.04913 0.04956 0.05007 0.05726 0.06148 Eigenvalues --- 0.06445 0.06618 0.07058 0.07161 0.07528 Eigenvalues --- 0.07643 0.07757 0.07993 0.08885 0.09936 Eigenvalues --- 0.10239 0.11416 0.11775 0.11817 0.12015 Eigenvalues --- 0.12300 0.12393 0.12495 0.12774 0.12985 Eigenvalues --- 0.13409 0.13631 0.13703 0.14387 0.14524 Eigenvalues --- 0.14615 0.14872 0.16136 0.16528 0.17328 Eigenvalues --- 0.17808 0.18479 0.19104 0.20332 0.22354 Eigenvalues --- 0.23117 0.24392 0.24723 0.25839 0.27944 Eigenvalues --- 0.28483 0.29622 0.31458 0.31955 0.32310 Eigenvalues --- 0.32396 0.32501 0.32699 0.32785 0.32910 Eigenvalues --- 0.33039 0.33067 0.33235 0.33287 0.33333 Eigenvalues --- 0.33461 0.33603 0.33632 0.33722 0.33917 Eigenvalues --- 0.33980 0.34071 0.34141 0.34336 0.34367 Eigenvalues --- 0.34484 0.38093 0.43537 0.56776 1.29120 Eigenvectors required to have negative eigenvalues: R24 R19 R16 D38 R23 1 -0.69061 0.39167 0.39098 -0.12087 0.11353 A71 R14 D40 D53 A36 1 -0.10665 -0.10554 0.10162 -0.10113 -0.09851 RFO step: Lambda0=1.907401675D-08 Lambda=-6.35904484D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00606083 RMS(Int)= 0.00001339 Iteration 2 RMS(Cart)= 0.00001936 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89733 -0.00000 0.00000 0.00002 0.00002 2.89736 R2 2.89979 -0.00001 0.00000 -0.00002 -0.00002 2.89977 R3 2.07430 0.00004 0.00000 -0.00000 -0.00000 2.07430 R4 2.08141 -0.00000 0.00000 -0.00001 -0.00001 2.08140 R5 2.89629 -0.00001 0.00000 -0.00001 -0.00001 2.89628 R6 2.07854 -0.00000 0.00000 0.00000 0.00000 2.07855 R7 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 R8 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 R9 2.07375 -0.00000 0.00000 -0.00001 -0.00001 2.07374 R10 2.07342 0.00000 0.00000 0.00001 0.00001 2.07343 R11 2.08242 0.00000 0.00000 -0.00002 -0.00002 2.08241 R12 2.07798 0.00000 0.00000 0.00001 0.00001 2.07799 R13 2.89161 0.00001 0.00000 0.00007 0.00007 2.89168 R14 2.72396 0.00000 0.00000 0.00020 0.00020 2.72415 R15 2.07482 0.00000 0.00000 0.00002 0.00002 2.07484 R16 2.36823 -0.00004 0.00000 -0.00012 -0.00012 2.36812 R17 2.05531 0.00000 0.00000 0.00004 0.00004 2.05534 R18 2.84895 -0.00012 0.00000 -0.00006 -0.00006 2.84890 R19 4.49649 0.00000 0.00000 -0.00098 -0.00098 4.49551 R20 2.07956 -0.00002 0.00000 0.00002 0.00002 2.07958 R21 2.06374 0.00000 0.00000 0.00002 0.00002 2.06376 R22 2.06504 0.00003 0.00000 0.00016 0.00016 2.06520 R23 6.02163 0.00004 0.00000 0.00883 0.00883 6.03046 R24 2.77172 -0.00005 0.00000 -0.00040 -0.00040 2.77132 R25 2.61755 -0.00006 0.00000 -0.00011 -0.00011 2.61744 R26 2.93292 0.00000 0.00000 0.00012 0.00012 2.93305 R27 2.93175 -0.00003 0.00000 0.00005 0.00005 2.93180 R28 2.93439 0.00005 0.00000 0.00004 0.00004 2.93443 R29 2.07782 -0.00001 0.00000 0.00000 0.00000 2.07782 R30 2.07375 -0.00001 0.00000 0.00003 0.00003 2.07378 R31 2.07331 0.00014 0.00000 0.00024 0.00024 2.07355 R32 2.07355 -0.00001 0.00000 0.00000 0.00000 2.07355 R33 2.07794 0.00000 0.00000 -0.00000 -0.00000 2.07794 R34 2.07401 0.00000 0.00000 -0.00001 -0.00001 2.07400 R35 2.07382 0.00001 0.00000 0.00001 0.00001 2.07384 R36 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 R37 2.07799 0.00000 0.00000 0.00001 0.00001 2.07800 A1 1.98314 0.00001 0.00000 -0.00007 -0.00007 1.98307 A2 1.92883 -0.00001 0.00000 -0.00023 -0.00023 1.92860 A3 1.90332 -0.00001 0.00000 0.00007 0.00007 1.90339 A4 1.88377 -0.00003 0.00000 0.00012 0.00012 1.88390 A5 1.90463 0.00001 0.00000 0.00006 0.00006 1.90469 A6 1.85572 0.00002 0.00000 0.00006 0.00006 1.85578 A7 1.97727 -0.00001 0.00000 -0.00004 -0.00004 1.97722 A8 1.90609 0.00000 0.00000 0.00006 0.00006 1.90615 A9 1.91026 0.00000 0.00000 -0.00004 -0.00004 1.91022 A10 1.90761 -0.00000 0.00000 0.00007 0.00007 1.90768 A11 1.90903 0.00000 0.00000 -0.00006 -0.00006 1.90897 A12 1.84920 0.00000 0.00000 0.00002 0.00002 1.84922 A13 1.94791 0.00000 0.00000 0.00002 0.00002 1.94793 A14 1.93939 0.00000 0.00000 0.00010 0.00010 1.93949 A15 1.93857 -0.00000 0.00000 -0.00014 -0.00014 1.93843 A16 1.87932 0.00000 0.00000 0.00002 0.00002 1.87934 A17 1.88027 0.00000 0.00000 0.00000 0.00000 1.88027 A18 1.87526 0.00000 0.00000 0.00000 0.00000 1.87526 A19 1.92115 0.00004 0.00000 0.00010 0.00010 1.92125 A20 1.89612 -0.00006 0.00000 -0.00025 -0.00025 1.89587 A21 1.95867 0.00004 0.00000 0.00034 0.00034 1.95901 A22 1.85617 0.00001 0.00000 -0.00003 -0.00003 1.85615 A23 1.90902 -0.00004 0.00000 -0.00022 -0.00022 1.90880 A24 1.91989 0.00002 0.00000 0.00004 0.00004 1.91993 A25 2.07041 -0.00008 0.00000 -0.00037 -0.00037 2.07004 A26 1.93497 0.00009 0.00000 0.00004 0.00004 1.93501 A27 1.85787 -0.00009 0.00000 0.00018 0.00018 1.85805 A28 1.93223 -0.00003 0.00000 -0.00030 -0.00030 1.93193 A29 1.87216 0.00019 0.00000 0.00065 0.00065 1.87280 A30 1.76828 -0.00006 0.00000 -0.00010 -0.00010 1.76818 A31 1.99852 -0.00000 0.00000 -0.00011 -0.00011 1.99841 A32 2.11227 0.00004 0.00000 0.00005 0.00004 2.11231 A33 1.91975 -0.00006 0.00000 -0.00028 -0.00027 1.91948 A34 1.98330 -0.00003 0.00000 -0.00057 -0.00057 1.98273 A35 1.60151 0.00001 0.00000 -0.00001 -0.00001 1.60150 A36 1.75277 0.00004 0.00000 0.00118 0.00118 1.75395 A37 1.89148 0.00000 0.00000 -0.00031 -0.00031 1.89117 A38 1.94736 -0.00003 0.00000 -0.00018 -0.00018 1.94718 A39 1.95622 0.00002 0.00000 0.00073 0.00073 1.95695 A40 1.88840 0.00001 0.00000 -0.00011 -0.00011 1.88828 A41 1.88137 -0.00000 0.00000 -0.00022 -0.00022 1.88114 A42 1.89672 0.00001 0.00000 0.00006 0.00006 1.89678 A43 1.26223 -0.00002 0.00000 -0.00320 -0.00320 1.25903 A44 2.08377 0.00012 0.00000 0.00061 0.00061 2.08438 A45 1.95790 -0.00010 0.00000 -0.00032 -0.00032 1.95759 A46 1.89072 0.00003 0.00000 0.00019 0.00019 1.89091 A47 1.94161 0.00005 0.00000 0.00021 0.00021 1.94182 A48 1.88580 -0.00003 0.00000 -0.00021 -0.00021 1.88559 A49 1.89444 0.00009 0.00000 0.00039 0.00039 1.89482 A50 1.89150 -0.00004 0.00000 -0.00027 -0.00027 1.89123 A51 1.97082 0.00000 0.00000 0.00006 0.00006 1.97088 A52 1.92676 0.00001 0.00000 0.00001 0.00001 1.92677 A53 1.91610 -0.00004 0.00000 -0.00019 -0.00019 1.91591 A54 1.88143 -0.00001 0.00000 -0.00008 -0.00008 1.88135 A55 1.88789 0.00003 0.00000 0.00010 0.00010 1.88798 A56 1.87801 0.00001 0.00000 0.00011 0.00011 1.87812 A57 1.91629 0.00001 0.00000 0.00018 0.00018 1.91648 A58 1.97143 -0.00001 0.00000 -0.00014 -0.00014 1.97130 A59 1.91592 -0.00001 0.00000 -0.00003 -0.00003 1.91589 A60 1.88931 0.00001 0.00000 -0.00002 -0.00002 1.88929 A61 1.87933 0.00001 0.00000 0.00003 0.00003 1.87936 A62 1.88905 0.00000 0.00000 -0.00003 -0.00003 1.88903 A63 1.91473 0.00001 0.00000 0.00005 0.00005 1.91479 A64 1.92462 0.00000 0.00000 0.00008 0.00008 1.92470 A65 1.97390 -0.00001 0.00000 -0.00011 -0.00011 1.97379 A66 1.87798 0.00000 0.00000 0.00015 0.00015 1.87813 A67 1.88833 -0.00000 0.00000 -0.00000 -0.00000 1.88833 A68 1.88138 -0.00001 0.00000 -0.00016 -0.00016 1.88122 A69 0.74861 -0.00002 0.00000 -0.00107 -0.00107 0.74754 A70 2.89168 -0.00022 0.00000 0.00062 0.00062 2.89230 A71 2.93643 -0.00026 0.00000 -0.00207 -0.00207 2.93435 D1 3.13005 0.00002 0.00000 0.00238 0.00238 3.13243 D2 -1.02256 0.00001 0.00000 0.00249 0.00249 -1.02007 D3 0.99460 0.00001 0.00000 0.00252 0.00252 0.99712 D4 -1.03259 -0.00002 0.00000 0.00233 0.00233 -1.03026 D5 1.09799 -0.00002 0.00000 0.00244 0.00244 1.10042 D6 3.11515 -0.00002 0.00000 0.00246 0.00246 3.11761 D7 1.00131 0.00000 0.00000 0.00231 0.00231 1.00362 D8 3.13188 -0.00000 0.00000 0.00242 0.00242 3.13430 D9 -1.13414 0.00000 0.00000 0.00244 0.00244 -1.13169 D10 -1.07948 0.00001 0.00000 0.00007 0.00007 -1.07940 D11 0.94645 0.00001 0.00000 -0.00005 -0.00005 0.94641 D12 3.07322 0.00001 0.00000 0.00005 0.00005 3.07327 D13 3.05822 0.00004 0.00000 0.00032 0.00032 3.05854 D14 -1.19903 0.00003 0.00000 0.00020 0.00020 -1.19883 D15 0.92773 0.00003 0.00000 0.00029 0.00029 0.92802 D16 1.04853 0.00002 0.00000 0.00016 0.00016 1.04869 D17 3.07446 0.00001 0.00000 0.00004 0.00004 3.07450 D18 -1.08196 0.00002 0.00000 0.00013 0.00013 -1.08183 D19 -3.14092 -0.00002 0.00000 -0.00796 -0.00796 3.13430 D20 -1.04294 -0.00002 0.00000 -0.00786 -0.00786 -1.05081 D21 1.04364 -0.00002 0.00000 -0.00788 -0.00788 1.03575 D22 1.01253 -0.00002 0.00000 -0.00806 -0.00806 1.00447 D23 3.11051 -0.00001 0.00000 -0.00796 -0.00796 3.10255 D24 -1.08609 -0.00002 0.00000 -0.00798 -0.00798 -1.09407 D25 -1.00479 -0.00002 0.00000 -0.00809 -0.00809 -1.01288 D26 1.09319 -0.00002 0.00000 -0.00799 -0.00799 1.08520 D27 -3.10342 -0.00002 0.00000 -0.00801 -0.00801 -3.11143 D28 3.13552 0.00001 0.00000 -0.00148 -0.00148 3.13404 D29 0.87129 0.00005 0.00000 -0.00073 -0.00073 0.87056 D30 -1.03736 0.00013 0.00000 -0.00073 -0.00073 -1.03809 D31 0.99814 -0.00004 0.00000 -0.00169 -0.00169 0.99646 D32 -1.26609 -0.00000 0.00000 -0.00093 -0.00093 -1.26702 D33 3.10845 0.00007 0.00000 -0.00093 -0.00093 3.10752 D34 -1.03452 -0.00003 0.00000 -0.00155 -0.00155 -1.03607 D35 2.98444 0.00001 0.00000 -0.00080 -0.00080 2.98364 D36 1.07579 0.00008 0.00000 -0.00079 -0.00079 1.07499 D37 -2.96829 0.00001 0.00000 0.00224 0.00224 -2.96605 D38 0.83603 0.00000 0.00000 0.00343 0.00343 0.83947 D39 -1.19432 -0.00002 0.00000 0.00202 0.00202 -1.19229 D40 -0.70281 0.00002 0.00000 0.00165 0.00165 -0.70117 D41 3.10151 0.00002 0.00000 0.00284 0.00284 3.10435 D42 1.07116 -0.00000 0.00000 0.00143 0.00143 1.07259 D43 1.21188 0.00004 0.00000 0.00172 0.00172 1.21360 D44 -1.26698 0.00003 0.00000 0.00291 0.00291 -1.26406 D45 2.98585 0.00001 0.00000 0.00150 0.00151 2.98736 D46 -1.66626 0.00013 0.00000 0.00715 0.00715 -1.65910 D47 0.62915 0.00016 0.00000 0.00804 0.00804 0.63719 D48 2.65240 0.00012 0.00000 0.00725 0.00725 2.65965 D49 1.12680 0.00003 0.00000 0.00341 0.00341 1.13021 D50 -3.07899 0.00002 0.00000 0.00296 0.00296 -3.07603 D51 -0.94724 0.00002 0.00000 0.00344 0.00344 -0.94380 D52 -1.35734 0.00002 0.00000 0.00444 0.00444 -1.35290 D53 0.72006 0.00001 0.00000 0.00399 0.00399 0.72405 D54 2.85181 0.00001 0.00000 0.00447 0.00447 2.85628 D55 -3.04300 -0.00000 0.00000 0.00404 0.00404 -3.03896 D56 -0.96560 -0.00001 0.00000 0.00359 0.00359 -0.96201 D57 1.16615 -0.00001 0.00000 0.00407 0.00407 1.17022 D58 1.80183 0.00002 0.00000 0.00006 0.00006 1.80190 D59 -2.44066 0.00001 0.00000 -0.00013 -0.00013 -2.44079 D60 -0.44360 -0.00001 0.00000 -0.00057 -0.00057 -0.44417 D61 -0.78744 0.00001 0.00000 -0.00086 -0.00086 -0.78830 D62 -2.86744 0.00000 0.00000 -0.00077 -0.00077 -2.86821 D63 1.37294 -0.00001 0.00000 -0.00055 -0.00055 1.37238 D64 0.65758 -0.00003 0.00000 0.00148 0.00148 0.65906 D65 1.00964 0.00009 0.00000 -0.00124 -0.00124 1.00839 D66 3.08969 0.00001 0.00000 -0.00158 -0.00158 3.08812 D67 -1.11620 0.00000 0.00000 -0.00167 -0.00167 -1.11787 D68 3.09008 -0.00004 0.00000 -0.00196 -0.00196 3.08811 D69 -1.08566 -0.00005 0.00000 -0.00202 -0.00202 -1.08768 D70 0.98193 -0.00005 0.00000 -0.00199 -0.00199 0.97993 D71 1.00713 -0.00000 0.00000 -0.00187 -0.00187 1.00527 D72 3.11458 -0.00000 0.00000 -0.00192 -0.00192 3.11266 D73 -1.10101 -0.00001 0.00000 -0.00190 -0.00190 -1.10291 D74 -1.04054 0.00001 0.00000 -0.00163 -0.00163 -1.04218 D75 1.06690 0.00001 0.00000 -0.00169 -0.00169 1.06522 D76 3.13449 0.00000 0.00000 -0.00166 -0.00166 3.13283 D77 1.01631 0.00006 0.00000 0.00150 0.00150 1.01781 D78 3.12682 0.00007 0.00000 0.00151 0.00151 3.12833 D79 -1.04645 0.00006 0.00000 0.00137 0.00137 -1.04508 D80 3.14127 -0.00005 0.00000 0.00110 0.00110 -3.14082 D81 -1.03141 -0.00005 0.00000 0.00111 0.00111 -1.03029 D82 1.07851 -0.00006 0.00000 0.00097 0.00097 1.07948 D83 -1.09235 0.00002 0.00000 0.00129 0.00129 -1.09106 D84 1.01816 0.00002 0.00000 0.00131 0.00131 1.01947 D85 3.12808 0.00001 0.00000 0.00116 0.00116 3.12924 D86 -0.97018 -0.00004 0.00000 -0.00010 -0.00010 -0.97028 D87 1.09524 -0.00002 0.00000 0.00016 0.00016 1.09540 D88 -3.07999 -0.00003 0.00000 -0.00006 -0.00006 -3.08005 D89 -3.13251 -0.00001 0.00000 -0.00011 -0.00011 -3.13262 D90 -1.06709 0.00001 0.00000 0.00016 0.00016 -1.06694 D91 1.04087 -0.00001 0.00000 -0.00007 -0.00007 1.04080 D92 1.10665 0.00000 0.00000 0.00008 0.00008 1.10673 D93 -3.11113 0.00002 0.00000 0.00035 0.00035 -3.11078 D94 -1.00317 0.00000 0.00000 0.00012 0.00012 -1.00304 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.027517 0.001800 NO RMS Displacement 0.006064 0.001200 NO Predicted change in Energy=-3.169973D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224923 -0.101011 -0.232144 2 6 0 0.632651 -0.152512 1.244966 3 6 0 2.150409 -0.196914 1.453385 4 1 0 2.411163 -0.225757 2.518221 5 1 0 2.589005 -1.083814 0.978757 6 1 0 2.634679 0.684421 1.014512 7 1 0 0.219711 0.724190 1.765250 8 1 0 0.172977 -1.031085 1.721392 9 6 0 -1.293680 -0.069212 -0.450074 10 1 0 -1.752848 -0.986825 -0.048239 11 1 0 -1.714068 0.766175 0.128357 12 6 0 -1.663875 0.078431 -1.927470 13 6 0 -3.058858 0.113903 -2.289212 14 1 0 -3.249526 0.047038 -3.357920 15 6 0 -4.028850 1.006535 -1.557711 16 1 0 -3.744244 2.053229 -1.743328 17 1 0 -5.051829 0.863378 -1.912240 18 1 0 -4.006367 0.841057 -0.477690 19 1 0 -1.122384 -0.653297 -2.541373 20 1 0 0.654955 0.783808 -0.719021 21 1 0 0.645968 -0.975922 -0.752142 22 1 0 -1.150501 1.153401 -2.316415 23 8 0 -0.156123 2.158487 -2.705891 24 6 0 -0.525246 3.491974 -2.769401 25 6 0 -1.080081 4.010985 -1.415959 26 1 0 -1.326960 5.082243 -1.436842 27 1 0 -1.989649 3.462547 -1.139939 28 1 0 -0.339488 3.845841 -0.623327 29 6 0 0.730751 4.329727 -3.126636 30 1 0 1.147256 3.986439 -4.081983 31 1 0 0.519029 5.405520 -3.210032 32 1 0 1.501275 4.189987 -2.357677 33 6 0 -1.598523 3.727415 -3.866640 34 1 0 -1.228533 3.358132 -4.831567 35 1 0 -2.514835 3.172212 -3.627842 36 1 0 -1.868865 4.786680 -3.985213 37 35 0 -4.052616 -2.013001 -1.904521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533215 0.000000 3 C 2.560802 1.532645 0.000000 4 H 3.515639 2.188526 1.096677 0.000000 5 H 2.832149 2.183005 1.097374 1.771395 0.000000 6 H 2.824531 2.182128 1.097214 1.771871 1.769186 7 H 2.161150 1.099919 2.161779 2.504361 3.082370 8 H 2.164264 1.100079 2.162848 2.508579 2.528138 9 C 1.534491 2.567266 3.937159 4.749858 4.259838 10 H 2.174871 2.838849 4.256084 4.950245 4.462714 11 H 2.154451 2.756427 4.197312 4.869590 4.760470 12 C 2.544384 3.923228 5.104387 6.038430 5.280526 13 C 3.880842 5.117483 6.421847 7.290262 6.634193 14 H 4.675917 6.024756 7.236538 8.163753 7.360302 15 C 4.591119 5.561293 6.978412 7.720462 7.389130 16 H 4.762218 5.740419 7.073122 7.825830 7.573694 17 H 5.621110 6.581283 8.020217 8.747082 8.398319 18 H 4.341843 5.047298 6.535467 7.162281 7.023198 19 H 2.729981 4.203249 5.184357 6.186133 5.133330 20 H 1.097671 2.175876 2.813814 3.818799 3.179782 21 H 1.101429 2.160237 2.781105 3.791297 2.604428 22 H 2.794554 4.191477 5.189486 6.161269 5.463259 23 O 3.371936 4.644583 5.307314 6.290224 5.623599 24 C 4.462059 5.544200 6.212805 7.099505 6.684690 25 C 4.473585 5.229597 6.031220 6.754001 6.719660 26 H 5.543083 6.199583 6.950900 7.602036 7.693514 27 H 4.292711 5.062893 6.103857 6.808294 6.791343 28 H 4.006149 4.519116 5.182296 5.832094 5.953507 29 C 5.316521 6.261869 6.594127 7.445847 7.043706 30 H 5.690273 6.765510 7.010497 7.931126 7.307339 31 H 6.267073 7.124018 7.469681 8.252535 7.996387 32 H 4.955768 5.708839 5.847262 6.640864 6.334661 33 C 5.584923 6.794151 7.599837 8.513025 8.010068 34 H 5.935731 7.260365 7.972217 8.950477 8.250112 35 H 5.454451 6.686159 7.676874 8.578213 8.086019 36 H 6.508380 7.616297 8.400544 9.259472 8.886862 37 Br 4.974926 5.944108 7.283628 8.033388 7.299850 6 7 8 9 10 6 H 0.000000 7 H 2.529280 0.000000 8 H 3.082632 1.756445 0.000000 9 C 4.259693 2.797768 2.791335 0.000000 10 H 4.813823 3.179199 2.615789 1.101961 0.000000 11 H 4.438868 2.533907 3.054315 1.099627 1.762299 12 C 5.244049 4.195365 4.233113 1.530209 2.161988 13 C 6.607303 5.249775 5.276429 2.555741 2.817663 14 H 7.358552 6.224229 6.218946 3.506340 3.776627 15 C 7.150014 5.401117 5.706116 3.140899 3.381150 16 H 7.083077 5.457967 6.071400 3.490347 4.010101 17 H 8.226804 6.429031 6.640095 4.139001 4.216755 18 H 6.808428 4.785831 5.080137 2.861472 2.933246 19 H 5.343158 4.716534 4.471225 2.178079 2.593153 20 H 2.633310 2.522815 3.079246 2.144098 3.063103 21 H 3.135726 3.067465 2.518955 2.162315 2.499983 22 H 5.063853 4.326858 4.777810 2.235736 3.176163 23 O 4.878815 4.710580 5.466490 3.368292 4.416517 24 C 5.673224 5.364573 6.411927 4.318775 5.382505 25 C 5.547310 4.755267 6.069234 4.198400 5.225071 26 H 6.406602 5.624785 7.042516 5.245218 6.240447 27 H 5.808962 4.562893 5.749513 3.665188 4.587460 28 H 4.639263 3.970228 5.435508 4.033379 5.067837 29 C 5.836292 6.098492 7.249331 5.532899 6.626501 30 H 6.252200 6.759641 7.733300 5.966342 7.029583 31 H 6.679185 6.837973 8.115946 6.393432 7.484679 32 H 4.994523 5.536486 6.757424 5.439807 6.536222 33 C 7.141810 6.636529 7.550340 5.116662 6.068612 34 H 7.499985 7.249349 8.010664 5.563130 6.483347 35 H 7.366006 6.523496 7.314803 4.700666 5.540015 36 H 7.880843 7.343964 8.401242 6.033882 6.989033 37 Br 7.779251 6.261966 5.653940 3.674977 3.128539 11 12 13 14 15 11 H 0.000000 12 C 2.168394 0.000000 13 C 2.842281 1.441559 0.000000 14 H 3.876715 2.135758 1.087641 0.000000 15 C 2.873816 2.567334 1.507571 2.183743 0.000000 16 H 3.046527 2.874312 2.128081 2.622300 1.100464 17 H 3.913327 3.477729 2.162349 2.450448 1.092094 18 H 2.372243 2.858449 2.169825 3.082045 1.092856 19 H 3.080982 1.097960 2.098121 2.383684 3.488578 20 H 2.516074 2.708298 4.087381 4.769863 4.763511 21 H 3.062671 2.797934 4.156446 4.797021 5.141304 22 H 2.538595 1.253153 2.173275 2.591270 2.980284 23 O 3.521177 2.684379 3.574887 3.801645 4.200396 24 C 4.152142 3.695619 4.249839 4.431213 4.463277 25 C 3.649061 4.008421 4.457059 4.918393 4.212131 26 H 4.607401 5.039084 5.330142 5.721896 4.891443 27 H 2.992481 3.489781 3.698304 4.262914 3.219452 28 H 3.455264 4.200973 4.908922 5.511554 4.748276 29 C 5.410270 5.024515 5.730234 5.851284 6.013230 30 H 6.023640 5.274174 5.991824 5.947675 6.484123 31 H 6.136374 5.898128 6.453711 6.552649 6.539452 32 H 5.314253 5.206548 6.116695 6.382368 6.430909 33 C 4.974163 4.132764 4.204560 4.065684 4.317503 34 H 5.617369 4.402243 4.509843 4.149626 4.908148 35 H 4.532028 3.631374 3.382476 3.221699 3.356760 36 H 5.754119 5.142367 5.111492 4.976337 4.984756 37 Br 4.162357 3.175011 2.378921 2.645956 3.039481 16 17 18 19 20 16 H 0.000000 17 H 1.775966 0.000000 18 H 1.771979 1.775224 0.000000 19 H 3.851793 4.258714 3.848278 0.000000 20 H 4.691864 5.830736 4.667916 2.923213 0.000000 21 H 5.425143 6.098667 5.002096 2.536239 1.760065 22 H 2.804572 3.932916 3.410930 1.820867 2.438840 23 O 3.716480 5.125927 4.639492 2.977727 2.548576 24 C 3.672161 5.304168 4.939383 4.194263 3.595983 25 C 3.322310 5.092004 4.414968 4.798320 3.729711 26 H 3.887432 5.647962 5.107529 5.844507 4.787463 27 H 2.329992 4.090119 3.373120 4.433547 3.787709 28 H 4.007521 5.723857 4.742989 4.953188 3.220888 29 C 5.207837 6.850443 6.451979 5.348567 4.286712 30 H 5.756161 7.272548 7.031656 5.389981 4.669981 31 H 5.618236 7.304093 6.984213 6.312734 5.252031 32 H 5.697248 7.362602 6.714448 5.511328 3.873436 33 C 3.451880 4.893640 5.061004 4.601486 4.863177 34 H 4.191515 5.418844 5.745284 4.620371 5.204586 35 H 2.512959 3.835407 4.193139 4.213532 4.920700 36 H 4.001856 5.460840 5.695575 5.677611 5.749841 37 Br 4.081091 3.045003 3.191181 3.292511 5.602569 21 22 23 24 25 21 H 0.000000 22 H 3.195039 0.000000 23 O 3.779551 1.466519 0.000000 24 C 5.040157 2.462735 1.385090 0.000000 25 C 5.318754 2.996926 2.439134 1.552101 0.000000 26 H 6.408013 4.029961 3.395541 2.224278 1.099536 27 H 5.176570 2.724044 2.741276 2.191001 1.097399 28 H 4.923121 3.282304 2.686607 2.182970 1.097276 29 C 5.813375 3.779499 2.382825 1.551443 2.511399 30 H 5.997013 4.052533 2.633218 2.182803 3.474092 31 H 6.839601 4.654717 3.354581 2.224033 2.778593 32 H 5.476852 4.031683 2.644846 2.182550 2.753592 33 C 6.071179 3.038003 2.426807 1.552833 2.520919 34 H 6.240152 3.345582 2.666030 2.182901 3.480609 35 H 5.955447 2.767100 2.727849 2.190350 2.766675 36 H 7.069988 4.062222 3.387854 2.227055 2.797312 37 Br 4.947747 4.314862 5.764214 6.595082 6.735211 26 27 28 29 30 26 H 0.000000 27 H 1.775028 0.000000 28 H 1.779212 1.771111 0.000000 29 C 2.766922 3.478439 2.765160 0.000000 30 H 3.784085 4.332465 3.767290 1.097274 0.000000 31 H 2.579997 3.788653 3.140173 1.099596 1.780100 32 H 3.105313 3.768103 2.552413 1.097512 1.772002 33 C 2.795215 2.767315 3.481131 2.517122 2.766363 34 H 3.808728 3.770719 4.328689 2.773009 2.569245 35 H 3.140024 2.559253 3.770016 3.482080 3.778905 36 H 2.622063 3.140621 3.811358 2.775602 3.121976 37 Br 7.615144 5.901021 7.053709 8.037684 8.232454 31 32 33 34 35 31 H 0.000000 32 H 1.780122 0.000000 33 C 2.780503 3.478460 0.000000 34 H 3.142474 3.776767 1.097427 0.000000 35 H 3.790325 4.333396 1.097681 1.771467 0.000000 36 H 2.585712 3.789823 1.099631 1.779632 1.775246 37 Br 8.811285 8.338352 6.544071 6.737367 5.676358 36 37 36 H 0.000000 37 Br 7.438664 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551974 2.329480 -0.314125 2 6 0 -0.704733 3.599752 0.530756 3 6 0 -1.619856 4.648154 -0.111430 4 1 0 -1.715436 5.540878 0.518338 5 1 0 -1.231252 4.968247 -1.086498 6 1 0 -2.627196 4.245179 -0.274999 7 1 0 -1.099643 3.330314 1.521348 8 1 0 0.286585 4.041550 0.710412 9 6 0 0.373019 1.279602 0.315799 10 1 0 1.390957 1.687807 0.422990 11 1 0 0.017348 1.063645 1.333659 12 6 0 0.427642 -0.011036 -0.504453 13 6 0 1.265391 -1.088609 -0.040659 14 1 0 1.390615 -1.901140 -0.752751 15 6 0 1.219279 -1.546030 1.395103 16 1 0 0.221187 -1.964930 1.593486 17 1 0 1.960644 -2.323178 1.592808 18 1 0 1.380623 -0.722276 2.094912 19 1 0 0.625027 0.206027 -1.562488 20 1 0 -1.529863 1.860491 -0.483427 21 1 0 -0.163558 2.603064 -1.307821 22 1 0 -0.745768 -0.447666 -0.557916 23 8 0 -2.168920 -0.573108 -0.888942 24 6 0 -2.970724 -1.415957 -0.137149 25 6 0 -2.962534 -1.042222 1.369261 26 1 0 -3.636704 -1.669722 1.969860 27 1 0 -1.951395 -1.144719 1.783237 28 1 0 -3.267653 0.004403 1.493730 29 6 0 -4.428183 -1.293292 -0.654587 30 1 0 -4.467522 -1.552672 -1.720038 31 1 0 -5.130815 -1.944969 -0.115388 32 1 0 -4.772910 -0.256486 -0.551007 33 6 0 -2.523272 -2.895871 -0.281819 34 1 0 -2.513532 -3.177587 -1.342426 35 1 0 -1.504272 -3.024787 0.105380 36 1 0 -3.177632 -3.598595 0.254074 37 35 0 3.556263 -0.474910 -0.226518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5013057 0.2634527 0.1871891 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.6065904428 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000173 0.000059 0.000202 Ang= 0.03 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= 20750700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1778 756. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2622. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2213 1022. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -3080.64350041 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0068 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 0.000001278 -0.000011087 0.000000730 2 6 0.000001958 -0.000021130 -0.000006457 3 6 0.000000078 -0.000015720 -0.000005594 4 1 0.000002352 -0.000012552 -0.000006526 5 1 0.000000928 -0.000003862 -0.000012840 6 1 0.000002026 -0.000004342 -0.000002148 7 1 0.000016791 0.000004877 -0.000009189 8 1 -0.000010081 0.000004609 0.000002379 9 6 -0.000002008 -0.000019432 0.000002243 10 1 0.000001707 -0.000000568 0.000003696 11 1 0.000000002 0.000003165 -0.000002734 12 6 -0.000008051 0.000032302 0.000018702 13 6 -0.000062642 0.000038241 0.000020192 14 1 -0.000000038 0.000013587 0.000000735 15 6 0.000068099 -0.000034780 -0.000023599 16 1 -0.000003733 -0.000000118 -0.000007521 17 1 -0.000000016 -0.000005218 0.000005767 18 1 -0.000001479 0.000005372 0.000005819 19 1 0.000000430 -0.000004576 0.000008096 20 1 -0.000009354 0.000006061 0.000004023 21 1 0.000012563 0.000011336 -0.000017610 22 1 -0.000002222 -0.000019448 0.000002411 23 8 0.000003316 -0.000014121 -0.000049228 24 6 0.000015841 0.000019803 0.000036377 25 6 -0.000008019 0.000012685 -0.000005331 26 1 0.000005393 -0.000000323 0.000007343 27 1 -0.000004936 0.000004087 0.000002847 28 1 -0.000010964 0.000006909 -0.000001782 29 6 0.000000667 -0.000006021 -0.000002655 30 1 -0.000002302 0.000005372 -0.000000389 31 1 0.000001580 0.000001760 0.000011951 32 1 0.000012334 -0.000008245 0.000003981 33 6 -0.000001215 0.000003269 0.000005930 34 1 -0.000005041 0.000019155 0.000006816 35 1 -0.000000023 -0.000008371 -0.000002149 36 1 -0.000007757 0.000004254 0.000011128 37 35 -0.000007461 -0.000006929 -0.000005411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068099 RMS 0.000014709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076357 RMS 0.000009494 Search for a saddle point. Step number 109 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 85 86 88 89 90 91 93 94 95 96 97 98 99 100 101 102 105 106 107 108 109 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 --- -0.02706 0.00082 0.00150 0.00264 0.00293 Eigenvalues --- 0.00314 0.00383 0.00406 0.00510 0.00848 Eigenvalues --- 0.01013 0.01615 0.02095 0.02364 0.02922 Eigenvalues --- 0.03392 0.03457 0.03645 0.03920 0.04015 Eigenvalues --- 0.04037 0.04179 0.04212 0.04477 0.04595 Eigenvalues --- 0.04611 0.04633 0.04718 0.04726 0.04854 Eigenvalues --- 0.04914 0.04953 0.05011 0.05744 0.06151 Eigenvalues --- 0.06445 0.06623 0.07078 0.07161 0.07542 Eigenvalues --- 0.07647 0.07751 0.08017 0.08898 0.09943 Eigenvalues --- 0.10231 0.11398 0.11774 0.11821 0.12017 Eigenvalues --- 0.12320 0.12426 0.12495 0.12802 0.12992 Eigenvalues --- 0.13414 0.13632 0.13707 0.14390 0.14527 Eigenvalues --- 0.14615 0.14854 0.16136 0.16537 0.17322 Eigenvalues --- 0.17833 0.18478 0.19106 0.20340 0.22351 Eigenvalues --- 0.23138 0.24393 0.24723 0.25835 0.27948 Eigenvalues --- 0.28485 0.29624 0.31461 0.31955 0.32310 Eigenvalues --- 0.32388 0.32500 0.32699 0.32788 0.32909 Eigenvalues --- 0.33040 0.33065 0.33234 0.33286 0.33333 Eigenvalues --- 0.33461 0.33600 0.33635 0.33720 0.33918 Eigenvalues --- 0.33984 0.34078 0.34151 0.34335 0.34376 Eigenvalues --- 0.34485 0.38069 0.43495 0.56587 1.27624 Eigenvectors required to have negative eigenvalues: R24 R16 R19 D38 A71 1 -0.69194 0.39182 0.38591 -0.12382 -0.10800 R14 D53 D40 A36 R23 1 -0.10585 -0.10352 0.10173 -0.10105 0.10026 RFO step: Lambda0=2.790245900D-08 Lambda=-3.56777526D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00153525 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89736 -0.00000 0.00000 -0.00002 -0.00002 2.89734 R2 2.89977 0.00000 0.00000 -0.00001 -0.00001 2.89976 R3 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 R4 2.08140 0.00000 0.00000 0.00000 0.00000 2.08140 R5 2.89628 -0.00000 0.00000 -0.00001 -0.00001 2.89626 R6 2.07855 -0.00000 0.00000 -0.00000 -0.00000 2.07854 R7 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 R8 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 R9 2.07374 0.00000 0.00000 -0.00000 -0.00000 2.07373 R10 2.07343 0.00000 0.00000 0.00000 0.00000 2.07343 R11 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 R12 2.07799 0.00000 0.00000 -0.00001 -0.00001 2.07799 R13 2.89168 0.00001 0.00000 -0.00001 -0.00001 2.89167 R14 2.72415 0.00000 0.00000 -0.00023 -0.00023 2.72393 R15 2.07484 -0.00000 0.00000 -0.00003 -0.00003 2.07482 R16 2.36812 -0.00000 0.00000 0.00060 0.00060 2.36872 R17 2.05534 -0.00000 0.00000 -0.00001 -0.00001 2.05534 R18 2.84890 -0.00008 0.00000 0.00037 0.00037 2.84927 R19 4.49551 0.00001 0.00000 0.00104 0.00104 4.49655 R20 2.07958 -0.00000 0.00000 -0.00001 -0.00001 2.07957 R21 2.06376 -0.00000 0.00000 -0.00002 -0.00002 2.06373 R22 2.06520 -0.00000 0.00000 0.00002 0.00002 2.06522 R23 6.03046 -0.00000 0.00000 0.00151 0.00151 6.03197 R24 2.77132 0.00001 0.00000 -0.00078 -0.00078 2.77054 R25 2.61744 0.00003 0.00000 0.00016 0.00016 2.61760 R26 2.93305 0.00001 0.00000 0.00000 0.00000 2.93305 R27 2.93180 0.00000 0.00000 -0.00006 -0.00006 2.93175 R28 2.93443 0.00000 0.00000 -0.00001 -0.00001 2.93442 R29 2.07782 -0.00000 0.00000 -0.00003 -0.00003 2.07779 R30 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 R31 2.07355 -0.00001 0.00000 -0.00006 -0.00006 2.07349 R32 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 R33 2.07794 -0.00000 0.00000 -0.00001 -0.00001 2.07792 R34 2.07400 0.00001 0.00000 0.00001 0.00001 2.07401 R35 2.07384 -0.00001 0.00000 -0.00001 -0.00001 2.07383 R36 2.07432 0.00000 0.00000 -0.00001 -0.00001 2.07431 R37 2.07800 0.00000 0.00000 0.00000 0.00000 2.07800 A1 1.98307 0.00000 0.00000 0.00002 0.00002 1.98310 A2 1.92860 0.00000 0.00000 0.00005 0.00005 1.92864 A3 1.90339 0.00000 0.00000 -0.00002 -0.00002 1.90337 A4 1.88390 0.00000 0.00000 0.00007 0.00007 1.88397 A5 1.90469 -0.00000 0.00000 -0.00007 -0.00007 1.90463 A6 1.85578 -0.00000 0.00000 -0.00006 -0.00006 1.85571 A7 1.97722 -0.00000 0.00000 0.00002 0.00002 1.97725 A8 1.90615 0.00000 0.00000 0.00004 0.00004 1.90618 A9 1.91022 0.00000 0.00000 -0.00007 -0.00007 1.91015 A10 1.90768 -0.00000 0.00000 0.00004 0.00004 1.90772 A11 1.90897 0.00000 0.00000 -0.00003 -0.00003 1.90895 A12 1.84922 0.00000 0.00000 -0.00001 -0.00001 1.84921 A13 1.94793 -0.00000 0.00000 -0.00002 -0.00002 1.94791 A14 1.93949 -0.00000 0.00000 -0.00001 -0.00001 1.93947 A15 1.93843 0.00000 0.00000 0.00001 0.00001 1.93845 A16 1.87934 0.00000 0.00000 0.00001 0.00001 1.87935 A17 1.88027 0.00000 0.00000 -0.00000 -0.00000 1.88027 A18 1.87526 -0.00000 0.00000 0.00001 0.00001 1.87527 A19 1.92125 -0.00000 0.00000 -0.00005 -0.00005 1.92119 A20 1.89587 0.00001 0.00000 0.00004 0.00004 1.89591 A21 1.95901 -0.00001 0.00000 -0.00021 -0.00021 1.95880 A22 1.85615 -0.00000 0.00000 0.00007 0.00007 1.85621 A23 1.90880 0.00000 0.00000 0.00013 0.00013 1.90894 A24 1.91993 0.00001 0.00000 0.00005 0.00005 1.91997 A25 2.07004 0.00001 0.00000 0.00021 0.00021 2.07025 A26 1.93501 -0.00001 0.00000 -0.00000 -0.00001 1.93501 A27 1.85805 0.00000 0.00000 -0.00009 -0.00009 1.85796 A28 1.93193 -0.00000 0.00000 0.00023 0.00023 1.93217 A29 1.87280 -0.00001 0.00000 -0.00038 -0.00038 1.87242 A30 1.76818 0.00000 0.00000 -0.00005 -0.00005 1.76813 A31 1.99841 0.00001 0.00000 0.00009 0.00009 1.99849 A32 2.11231 -0.00001 0.00000 0.00007 0.00007 2.11238 A33 1.91948 -0.00000 0.00000 0.00017 0.00017 1.91965 A34 1.98273 -0.00000 0.00000 0.00012 0.00012 1.98284 A35 1.60150 -0.00000 0.00000 -0.00018 -0.00018 1.60132 A36 1.75395 0.00001 0.00000 -0.00042 -0.00042 1.75354 A37 1.89117 -0.00001 0.00000 -0.00013 -0.00013 1.89105 A38 1.94718 -0.00001 0.00000 0.00013 0.00013 1.94731 A39 1.95695 0.00001 0.00000 -0.00016 -0.00016 1.95679 A40 1.88828 0.00000 0.00000 -0.00008 -0.00008 1.88821 A41 1.88114 0.00000 0.00000 0.00002 0.00002 1.88116 A42 1.89678 -0.00000 0.00000 0.00022 0.00022 1.89700 A43 1.25903 -0.00001 0.00000 -0.00057 -0.00057 1.25846 A44 2.08438 0.00001 0.00000 -0.00028 -0.00028 2.08409 A45 1.95759 0.00002 0.00000 0.00029 0.00029 1.95787 A46 1.89091 -0.00002 0.00000 -0.00006 -0.00006 1.89085 A47 1.94182 0.00000 0.00000 -0.00010 -0.00010 1.94172 A48 1.88559 0.00001 0.00000 0.00006 0.00006 1.88565 A49 1.89482 -0.00003 0.00000 -0.00029 -0.00029 1.89453 A50 1.89123 0.00002 0.00000 0.00010 0.00010 1.89133 A51 1.97088 -0.00000 0.00000 -0.00013 -0.00013 1.97075 A52 1.92677 0.00000 0.00000 0.00003 0.00003 1.92680 A53 1.91591 0.00001 0.00000 0.00017 0.00017 1.91608 A54 1.88135 -0.00000 0.00000 0.00002 0.00002 1.88137 A55 1.88798 -0.00001 0.00000 -0.00003 -0.00003 1.88796 A56 1.87812 -0.00000 0.00000 -0.00007 -0.00007 1.87805 A57 1.91648 0.00000 0.00000 0.00010 0.00010 1.91658 A58 1.97130 -0.00000 0.00000 -0.00005 -0.00005 1.97125 A59 1.91589 0.00000 0.00000 0.00002 0.00002 1.91591 A60 1.88929 0.00000 0.00000 -0.00004 -0.00004 1.88925 A61 1.87936 -0.00000 0.00000 -0.00004 -0.00004 1.87932 A62 1.88903 0.00000 0.00000 0.00000 0.00000 1.88903 A63 1.91479 0.00001 0.00000 0.00008 0.00008 1.91487 A64 1.92470 -0.00000 0.00000 -0.00001 -0.00001 1.92469 A65 1.97379 0.00000 0.00000 -0.00001 -0.00001 1.97378 A66 1.87813 -0.00000 0.00000 -0.00004 -0.00004 1.87809 A67 1.88833 -0.00000 0.00000 -0.00014 -0.00014 1.88819 A68 1.88122 0.00000 0.00000 0.00011 0.00011 1.88133 A69 0.74754 -0.00001 0.00000 -0.00020 -0.00020 0.74734 A70 2.89230 -0.00002 0.00000 0.00038 0.00038 2.89268 A71 2.93435 0.00002 0.00000 -0.00006 -0.00006 2.93430 D1 3.13243 -0.00001 0.00000 -0.00092 -0.00092 3.13151 D2 -1.02007 -0.00001 0.00000 -0.00083 -0.00083 -1.02090 D3 0.99712 -0.00001 0.00000 -0.00085 -0.00085 0.99627 D4 -1.03026 -0.00001 0.00000 -0.00077 -0.00077 -1.03103 D5 1.10042 -0.00001 0.00000 -0.00068 -0.00068 1.09974 D6 3.11761 -0.00001 0.00000 -0.00071 -0.00071 3.11691 D7 1.00362 -0.00001 0.00000 -0.00084 -0.00084 1.00278 D8 3.13430 -0.00001 0.00000 -0.00074 -0.00074 3.13356 D9 -1.13169 -0.00001 0.00000 -0.00077 -0.00077 -1.13246 D10 -1.07940 0.00000 0.00000 0.00029 0.00029 -1.07911 D11 0.94641 0.00001 0.00000 0.00036 0.00036 0.94677 D12 3.07327 0.00001 0.00000 0.00031 0.00031 3.07358 D13 3.05854 0.00000 0.00000 0.00017 0.00017 3.05871 D14 -1.19883 0.00000 0.00000 0.00024 0.00024 -1.19860 D15 0.92802 0.00001 0.00000 0.00018 0.00018 0.92821 D16 1.04869 0.00000 0.00000 0.00024 0.00024 1.04893 D17 3.07450 0.00001 0.00000 0.00031 0.00031 3.07481 D18 -1.08183 0.00001 0.00000 0.00025 0.00025 -1.08157 D19 3.13430 0.00000 0.00000 -0.00127 -0.00127 3.13303 D20 -1.05081 0.00000 0.00000 -0.00128 -0.00128 -1.05208 D21 1.03575 0.00000 0.00000 -0.00127 -0.00127 1.03449 D22 1.00447 0.00000 0.00000 -0.00136 -0.00136 1.00311 D23 3.10255 0.00000 0.00000 -0.00137 -0.00137 3.10118 D24 -1.09407 0.00000 0.00000 -0.00136 -0.00136 -1.09543 D25 -1.01288 0.00000 0.00000 -0.00136 -0.00136 -1.01424 D26 1.08520 0.00000 0.00000 -0.00137 -0.00137 1.08383 D27 -3.11143 0.00000 0.00000 -0.00136 -0.00136 -3.11279 D28 3.13404 -0.00001 0.00000 -0.00078 -0.00078 3.13326 D29 0.87056 -0.00000 0.00000 -0.00133 -0.00133 0.86924 D30 -1.03809 -0.00000 0.00000 -0.00122 -0.00122 -1.03931 D31 0.99646 -0.00000 0.00000 -0.00066 -0.00066 0.99579 D32 -1.26702 0.00000 0.00000 -0.00121 -0.00121 -1.26823 D33 3.10752 0.00000 0.00000 -0.00110 -0.00110 3.10642 D34 -1.03607 -0.00000 0.00000 -0.00084 -0.00084 -1.03691 D35 2.98364 0.00000 0.00000 -0.00139 -0.00139 2.98226 D36 1.07499 0.00000 0.00000 -0.00128 -0.00128 1.07371 D37 -2.96605 0.00000 0.00000 -0.00013 -0.00013 -2.96619 D38 0.83947 0.00001 0.00000 -0.00059 -0.00059 0.83887 D39 -1.19229 0.00000 0.00000 -0.00022 -0.00022 -1.19252 D40 -0.70117 -0.00000 0.00000 0.00030 0.00030 -0.70087 D41 3.10435 0.00000 0.00000 -0.00016 -0.00016 3.10419 D42 1.07259 -0.00001 0.00000 0.00021 0.00021 1.07280 D43 1.21360 -0.00001 0.00000 0.00015 0.00015 1.21376 D44 -1.26406 -0.00000 0.00000 -0.00031 -0.00031 -1.26437 D45 2.98736 -0.00001 0.00000 0.00007 0.00007 2.98743 D46 -1.65910 -0.00000 0.00000 0.00164 0.00164 -1.65747 D47 0.63719 0.00000 0.00000 0.00166 0.00166 0.63885 D48 2.65965 0.00001 0.00000 0.00164 0.00164 2.66129 D49 1.13021 0.00001 0.00000 0.00134 0.00134 1.13155 D50 -3.07603 0.00000 0.00000 0.00125 0.00125 -3.07479 D51 -0.94380 0.00000 0.00000 0.00150 0.00150 -0.94230 D52 -1.35290 0.00001 0.00000 0.00090 0.00090 -1.35200 D53 0.72405 0.00000 0.00000 0.00080 0.00080 0.72485 D54 2.85628 0.00000 0.00000 0.00106 0.00106 2.85733 D55 -3.03896 0.00001 0.00000 0.00127 0.00127 -3.03769 D56 -0.96201 0.00000 0.00000 0.00117 0.00117 -0.96084 D57 1.17022 0.00000 0.00000 0.00142 0.00142 1.17165 D58 1.80190 -0.00001 0.00000 -0.00039 -0.00039 1.80150 D59 -2.44079 -0.00000 0.00000 -0.00034 -0.00034 -2.44113 D60 -0.44417 -0.00000 0.00000 -0.00031 -0.00031 -0.44447 D61 -0.78830 -0.00000 0.00000 -0.00085 -0.00085 -0.78916 D62 -2.86821 -0.00000 0.00000 -0.00061 -0.00061 -2.86882 D63 1.37238 -0.00001 0.00000 -0.00064 -0.00064 1.37174 D64 0.65906 -0.00001 0.00000 0.00080 0.00080 0.65986 D65 1.00839 -0.00003 0.00000 -0.00195 -0.00195 1.00645 D66 3.08812 -0.00002 0.00000 -0.00173 -0.00173 3.08638 D67 -1.11787 -0.00001 0.00000 -0.00170 -0.00170 -1.11957 D68 3.08811 -0.00000 0.00000 -0.00033 -0.00033 3.08778 D69 -1.08768 -0.00001 0.00000 -0.00038 -0.00038 -1.08806 D70 0.97993 0.00000 0.00000 -0.00034 -0.00034 0.97960 D71 1.00527 0.00000 0.00000 -0.00048 -0.00048 1.00479 D72 3.11266 0.00000 0.00000 -0.00052 -0.00052 3.11214 D73 -1.10291 0.00001 0.00000 -0.00048 -0.00048 -1.10339 D74 -1.04218 -0.00000 0.00000 -0.00048 -0.00048 -1.04265 D75 1.06522 -0.00001 0.00000 -0.00052 -0.00052 1.06470 D76 3.13283 -0.00000 0.00000 -0.00048 -0.00048 3.13235 D77 1.01781 -0.00000 0.00000 0.00097 0.00097 1.01878 D78 3.12833 -0.00000 0.00000 0.00097 0.00097 3.12930 D79 -1.04508 -0.00000 0.00000 0.00095 0.00095 -1.04413 D80 -3.14082 0.00002 0.00000 0.00132 0.00132 -3.13950 D81 -1.03029 0.00002 0.00000 0.00131 0.00131 -1.02898 D82 1.07948 0.00002 0.00000 0.00130 0.00130 1.08078 D83 -1.09106 -0.00000 0.00000 0.00107 0.00107 -1.08999 D84 1.01947 -0.00000 0.00000 0.00106 0.00106 1.02053 D85 3.12924 -0.00000 0.00000 0.00105 0.00105 3.13029 D86 -0.97028 0.00000 0.00000 -0.00077 -0.00077 -0.97105 D87 1.09540 -0.00000 0.00000 -0.00077 -0.00077 1.09462 D88 -3.08005 0.00000 0.00000 -0.00065 -0.00065 -3.08070 D89 -3.13262 -0.00001 0.00000 -0.00086 -0.00086 -3.13348 D90 -1.06694 -0.00001 0.00000 -0.00087 -0.00087 -1.06780 D91 1.04080 -0.00001 0.00000 -0.00074 -0.00074 1.04006 D92 1.10673 -0.00001 0.00000 -0.00084 -0.00084 1.10589 D93 -3.11078 -0.00001 0.00000 -0.00084 -0.00084 -3.11162 D94 -1.00304 -0.00001 0.00000 -0.00071 -0.00071 -1.00376 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007363 0.001800 NO RMS Displacement 0.001535 0.001200 NO Predicted change in Energy=-1.644369D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225257 -0.101073 -0.231761 2 6 0 0.633187 -0.152020 1.245303 3 6 0 2.150894 -0.198931 1.453489 4 1 0 2.411805 -0.226021 2.518332 5 1 0 2.587646 -1.087695 0.980654 6 1 0 2.636793 0.680525 1.012650 7 1 0 0.221842 0.725797 1.764966 8 1 0 0.172077 -1.029424 1.722495 9 6 0 -1.293343 -0.068063 -0.449487 10 1 0 -1.753246 -0.984902 -0.046729 11 1 0 -1.712895 0.768272 0.128174 12 6 0 -1.663312 0.078561 -1.927036 13 6 0 -3.058046 0.114066 -2.289257 14 1 0 -3.248444 0.046591 -3.357971 15 6 0 -4.028443 1.006965 -1.558216 16 1 0 -3.744462 2.053596 -1.745111 17 1 0 -5.051487 0.862966 -1.912175 18 1 0 -4.005201 0.842609 -0.478030 19 1 0 -1.121470 -0.653353 -2.540383 20 1 0 0.656089 0.782971 -0.719337 21 1 0 0.645378 -0.976731 -0.751255 22 1 0 -1.149941 1.153692 -2.316567 23 8 0 -0.156286 2.158488 -2.707083 24 6 0 -0.525796 3.491993 -2.769817 25 6 0 -1.081580 4.010246 -1.416473 26 1 0 -1.328324 5.081526 -1.437038 27 1 0 -1.991412 3.461759 -1.141434 28 1 0 -0.341718 3.844662 -0.623297 29 6 0 0.730103 4.330260 -3.126061 30 1 0 1.146514 3.988440 -4.081976 31 1 0 0.518305 5.406155 -3.207850 32 1 0 1.500781 4.189444 -2.357447 33 6 0 -1.598800 3.727706 -3.867256 34 1 0 -1.228138 3.359874 -4.832473 35 1 0 -2.514706 3.171404 -3.629476 36 1 0 -1.869951 4.786877 -3.984832 37 35 0 -4.052868 -2.012827 -1.903841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533206 0.000000 3 C 2.560805 1.532637 0.000000 4 H 3.515624 2.188506 1.096676 0.000000 5 H 2.832711 2.182987 1.097373 1.771399 0.000000 6 H 2.823997 2.182131 1.097214 1.771870 1.769192 7 H 2.161168 1.099917 2.161800 2.503888 3.082357 8 H 2.164205 1.100079 2.162822 2.509022 2.527587 9 C 1.534485 2.567271 3.937158 4.749844 4.259933 10 H 2.174826 2.838679 4.255668 4.950059 4.461997 11 H 2.154472 2.756631 4.197715 4.869766 4.760881 12 C 2.544193 3.923112 5.104225 6.038264 5.280668 13 C 3.880677 5.117530 6.421773 7.290256 6.634031 14 H 4.675638 6.024669 7.236248 8.163557 7.360041 15 C 4.591427 5.561813 6.979166 7.721094 7.389594 16 H 4.763559 5.742049 7.075319 7.827721 7.575822 17 H 5.621138 6.581442 8.020574 8.747343 8.398207 18 H 4.341424 5.047158 6.535524 7.162270 7.022781 19 H 2.729180 4.202567 5.183230 6.185243 5.132630 20 H 1.097670 2.175900 2.814204 3.818782 3.181237 21 H 1.101432 2.160217 2.780728 3.791309 2.604654 22 H 2.794999 4.191819 5.190224 6.161646 5.464891 23 O 3.373189 4.645758 5.309507 6.291735 5.627278 24 C 4.462727 5.544661 6.214813 7.100538 6.688280 25 C 4.473736 5.229717 6.033469 6.755175 6.722978 26 H 5.543072 6.199394 6.952937 7.602866 7.696710 27 H 4.293588 5.064033 6.106797 6.810427 6.794744 28 H 4.005445 4.518360 5.184284 5.832854 5.956675 29 C 5.316818 6.261713 6.595794 7.446274 7.047681 30 H 5.691835 6.766595 7.013147 7.932636 7.312607 31 H 6.266781 7.122997 7.470637 8.252025 7.999739 32 H 4.955203 5.707963 5.848394 6.640747 6.338169 33 C 5.586014 6.795020 7.601908 8.514261 8.013529 34 H 5.937765 7.262044 7.974727 8.952215 8.254302 35 H 5.455362 6.687141 7.678771 8.579543 8.088709 36 H 6.509032 7.616608 8.402429 9.260330 8.890265 37 Br 4.975240 5.944646 7.283444 8.033696 7.298808 6 7 8 9 10 6 H 0.000000 7 H 2.529826 0.000000 8 H 3.082634 1.756440 0.000000 9 C 4.259601 2.798179 2.790910 0.000000 10 H 4.813354 3.179576 2.615149 1.101962 0.000000 11 H 4.439571 2.534581 3.053963 1.099624 1.762339 12 C 5.243569 4.195664 4.232654 1.530205 2.162082 13 C 6.607167 5.250581 5.275928 2.555797 2.817652 14 H 7.358004 6.224845 6.218433 3.506400 3.776760 15 C 7.151314 5.402548 5.705639 3.140977 3.380629 16 H 7.085971 5.460335 6.071950 3.491140 4.010226 17 H 8.227851 6.430255 6.639095 4.138830 4.215792 18 H 6.809147 4.786708 5.079023 2.860823 2.932085 19 H 5.341143 4.716203 4.470662 2.178061 2.593718 20 H 2.633147 2.522618 3.079219 2.144147 3.063115 21 H 3.134261 3.067467 2.519172 2.162263 2.499964 22 H 5.064280 4.327100 4.777839 2.235897 3.176433 23 O 4.880786 4.711136 5.467336 3.368555 4.416861 24 C 5.675683 5.364239 6.411795 4.318224 5.381862 25 C 5.551035 4.754794 6.068200 4.196726 5.222915 26 H 6.410300 5.623897 7.041134 5.243543 6.238195 27 H 5.813400 4.564114 5.749217 3.664114 4.585618 28 H 4.643233 3.968465 5.433548 4.030536 5.064537 29 C 5.838233 6.096936 7.248870 5.532055 6.625727 30 H 6.254474 6.759185 7.734363 5.966833 7.030360 31 H 6.680733 6.835389 8.114485 6.392003 7.483198 32 H 4.996058 5.534151 6.756328 5.438180 6.534674 33 C 7.144162 6.636876 7.550603 5.116865 6.068687 34 H 7.502137 7.250310 8.012125 5.564671 6.485072 35 H 7.368294 6.524546 7.315009 4.700873 5.539926 36 H 7.883381 7.343579 8.400763 6.033372 6.988255 37 Br 7.778922 6.263654 5.653986 3.675898 3.129498 11 12 13 14 15 11 H 0.000000 12 C 2.168421 0.000000 13 C 2.842778 1.441439 0.000000 14 H 3.877105 2.135706 1.087637 0.000000 15 C 2.874482 2.567452 1.507767 2.183995 0.000000 16 H 3.047707 2.874900 2.128154 2.622102 1.100459 17 H 3.913845 3.477822 2.162603 2.451072 1.092081 18 H 2.372272 2.857943 2.169890 3.082269 1.092866 19 H 3.080909 1.097946 2.098171 2.383777 3.488811 20 H 2.516064 2.708201 4.087405 4.769699 4.764319 21 H 3.062659 2.797526 4.155795 4.796249 5.141094 22 H 2.538153 1.253471 2.173115 2.591121 2.980335 23 O 3.520570 2.684343 3.574136 3.800685 4.199940 24 C 4.150448 3.695368 4.248955 4.430523 4.462273 25 C 3.646215 4.007147 4.455152 4.916835 4.209962 26 H 4.604557 5.038053 5.328590 5.720788 4.889517 27 H 2.990710 3.488674 3.696248 4.261049 3.217019 28 H 3.450944 4.198793 4.906242 5.509342 4.745370 29 C 5.407961 5.024245 5.729451 5.850850 6.012170 30 H 6.022546 5.275039 5.991906 5.947942 6.483728 31 H 6.133292 5.897728 6.452930 6.552546 6.538125 32 H 5.311351 5.205391 6.115248 6.381177 6.429562 33 C 4.973402 4.133385 4.204507 4.065871 4.317089 34 H 5.617776 4.404310 4.511295 4.151342 4.909037 35 H 4.531874 3.631646 3.382118 3.221265 3.356533 36 H 5.752449 5.142515 5.110940 4.976294 4.983501 37 Br 4.164021 3.175598 2.379473 2.646279 3.039605 16 17 18 19 20 16 H 0.000000 17 H 1.775901 0.000000 18 H 1.771995 1.775359 0.000000 19 H 3.852288 4.258979 3.848001 0.000000 20 H 4.693778 5.831440 4.667913 2.922149 0.000000 21 H 5.425986 6.098073 5.001254 2.535213 1.760024 22 H 2.804983 3.933207 3.410205 1.821076 2.439328 23 O 3.716369 5.125744 4.638357 2.977553 2.550124 24 C 3.671351 5.303698 4.937386 4.194206 3.597238 25 C 3.320756 5.090309 4.411593 4.797282 3.731058 26 H 3.885999 5.646587 5.104291 5.843715 4.788587 27 H 2.328203 4.088010 3.369776 4.432607 3.789899 28 H 4.005627 5.721333 4.738621 4.951300 3.221614 29 C 5.206914 6.849995 6.449720 5.348621 4.287314 30 H 5.755537 7.272678 7.030280 5.391336 4.671497 31 H 5.616978 7.303556 6.981402 6.312845 5.252191 32 H 5.696435 7.361789 6.711881 5.510204 3.873108 33 C 3.451088 4.893887 5.059783 4.602403 4.864708 34 H 4.191665 5.420396 5.745422 4.622883 5.206594 35 H 2.512494 3.835788 4.192431 4.213787 4.922141 36 H 4.000121 5.460326 5.693347 5.678271 5.751139 37 Br 4.081190 3.044256 3.191979 3.293395 5.603019 21 22 23 24 25 21 H 0.000000 22 H 3.195633 0.000000 23 O 3.781207 1.466107 0.000000 24 C 5.041402 2.462244 1.385175 0.000000 25 C 5.319289 2.995787 2.439436 1.552102 0.000000 26 H 6.408454 4.029054 3.395709 2.224178 1.099521 27 H 5.177363 2.723267 2.741799 2.191022 1.097397 28 H 4.923064 3.280504 2.686956 2.183073 1.097244 29 C 5.814726 3.778946 2.382818 1.551413 2.511433 30 H 5.999813 4.052921 2.633694 2.182851 3.474159 31 H 6.840485 4.654124 3.354576 2.223968 2.777990 32 H 5.477310 4.030358 2.644409 2.182544 2.754294 33 C 6.072687 3.038365 2.426787 1.552827 2.520651 34 H 6.242799 3.347109 2.666360 2.182954 3.480448 35 H 5.956284 2.767215 2.727445 2.190332 2.766746 36 H 7.071214 4.062211 3.387878 2.227047 2.796632 37 Br 4.947269 4.315573 5.764410 6.594938 6.733757 26 27 28 29 30 26 H 0.000000 27 H 1.775025 0.000000 28 H 1.779157 1.771037 0.000000 29 C 2.766645 3.478461 2.765581 0.000000 30 H 3.783564 4.332524 3.768019 1.097275 0.000000 31 H 2.578992 3.788065 3.139716 1.099590 1.780073 32 H 3.105930 3.768771 2.553616 1.097516 1.771978 33 C 2.794986 2.766764 3.480978 2.517187 2.766014 34 H 3.808294 3.770509 4.328733 2.772760 2.568523 35 H 3.140518 2.559003 3.769916 3.482120 3.778470 36 H 2.621342 3.139364 3.810930 2.776016 3.121858 37 Br 7.613862 5.899318 7.051426 8.037748 8.233653 31 32 33 34 35 31 H 0.000000 32 H 1.780121 0.000000 33 C 2.781032 3.478524 0.000000 34 H 3.142726 3.776366 1.097422 0.000000 35 H 3.790915 4.333428 1.097677 1.771434 0.000000 36 H 2.586692 3.790402 1.099631 1.779538 1.775313 37 Br 8.811206 8.337682 6.544553 6.739577 5.676268 36 37 36 H 0.000000 37 Br 7.438523 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551523 2.330120 -0.313880 2 6 0 -0.704425 3.600182 0.531272 3 6 0 -1.617362 4.649808 -0.112006 4 1 0 -1.714104 5.541817 0.518596 5 1 0 -1.226074 4.970869 -1.085680 6 1 0 -2.624486 4.247551 -0.278651 7 1 0 -1.101215 3.330759 1.521114 8 1 0 0.287063 4.040869 0.712713 9 6 0 0.372318 1.279536 0.316544 10 1 0 1.390281 1.687321 0.425090 11 1 0 0.015386 1.063108 1.333860 12 6 0 0.427162 -0.010551 -0.504549 13 6 0 1.264462 -1.088595 -0.041410 14 1 0 1.389708 -1.900660 -0.754025 15 6 0 1.218387 -1.546831 1.394298 16 1 0 0.220588 -1.966699 1.592082 17 1 0 1.960281 -2.323479 1.591913 18 1 0 1.378672 -0.723133 2.094430 19 1 0 0.624457 0.207243 -1.562436 20 1 0 -1.529488 1.861738 -0.484418 21 1 0 -0.161939 2.603841 -1.307084 22 1 0 -0.746516 -0.447335 -0.558306 23 8 0 -2.169097 -0.573369 -0.889739 24 6 0 -2.970793 -1.415791 -0.137198 25 6 0 -2.961185 -1.042516 1.369319 26 1 0 -3.635557 -1.669617 1.970082 27 1 0 -1.949874 -1.146131 1.782590 28 1 0 -3.265188 0.004315 1.494500 29 6 0 -4.428558 -1.292286 -0.653483 30 1 0 -4.469164 -1.552622 -1.718654 31 1 0 -5.131275 -1.942827 -0.113036 32 1 0 -4.772279 -0.255074 -0.550579 33 6 0 -2.524140 -2.895905 -0.282232 34 1 0 -2.516130 -3.177945 -1.342762 35 1 0 -1.504591 -3.025112 0.103409 36 1 0 -3.178010 -3.598264 0.254737 37 35 0 3.556176 -0.475617 -0.226332 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5011272 0.2634886 0.1871801 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.5750073513 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000040 -0.000005 0.000112 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= 20798067. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2624. Iteration 1 A*A^-1 deviation from orthogonality is 4.51D-15 for 2628 2494. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2624. Iteration 1 A^-1*A deviation from orthogonality is 4.19D-15 for 2628 2494. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -3080.64350057 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0068 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 0.000005303 -0.000026425 -0.000000095 2 6 -0.000000654 -0.000018328 -0.000004189 3 6 0.000001229 -0.000014698 -0.000005050 4 1 0.000003502 -0.000017056 -0.000006782 5 1 0.000002634 -0.000000580 -0.000016618 6 1 0.000001418 -0.000001436 0.000001878 7 1 0.000016590 0.000007403 -0.000013484 8 1 -0.000008671 0.000006575 0.000006357 9 6 0.000010049 -0.000008219 -0.000007038 10 1 0.000000947 -0.000002524 -0.000006496 11 1 -0.000004584 -0.000004940 0.000000515 12 6 -0.000049414 0.000039526 0.000040968 13 6 -0.000129602 0.000105832 0.000075338 14 1 -0.000009739 0.000012657 0.000003261 15 6 0.000173455 -0.000072711 -0.000078031 16 1 -0.000003347 0.000005212 0.000000508 17 1 0.000002780 -0.000020568 0.000006007 18 1 -0.000021486 0.000003701 -0.000003692 19 1 -0.000007150 0.000001531 -0.000006674 20 1 -0.000017051 0.000018017 0.000005948 21 1 0.000011292 0.000009894 -0.000014971 22 1 0.000044836 0.000017998 -0.000032349 23 8 -0.000032249 -0.000023735 -0.000006684 24 6 -0.000012030 0.000008400 0.000027616 25 6 0.000002321 -0.000007244 0.000004493 26 1 0.000001836 -0.000000338 0.000005002 27 1 -0.000001981 0.000005113 0.000002117 28 1 0.000018877 -0.000000388 0.000009669 29 6 0.000004927 -0.000003264 -0.000002289 30 1 -0.000002221 0.000000893 0.000002525 31 1 -0.000000560 0.000002221 0.000006204 32 1 -0.000000228 -0.000004978 0.000005642 33 6 0.000016985 0.000008098 -0.000022649 34 1 -0.000001220 0.000007074 0.000003435 35 1 -0.000000623 0.000001740 0.000004044 36 1 -0.000012969 0.000003230 0.000018017 37 35 -0.000003206 -0.000037683 -0.000002452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173455 RMS 0.000029388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184247 RMS 0.000017201 Search for a saddle point. Step number 110 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 85 86 88 89 90 91 93 94 95 96 97 98 99 100 101 102 105 106 107 108 109 110 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 --- -0.02725 0.00135 0.00191 0.00219 0.00297 Eigenvalues --- 0.00368 0.00404 0.00431 0.00477 0.00844 Eigenvalues --- 0.00930 0.01601 0.02001 0.02383 0.02921 Eigenvalues --- 0.03384 0.03459 0.03644 0.03925 0.04018 Eigenvalues --- 0.04039 0.04182 0.04215 0.04471 0.04595 Eigenvalues --- 0.04614 0.04631 0.04718 0.04726 0.04852 Eigenvalues --- 0.04915 0.04942 0.05015 0.05783 0.06160 Eigenvalues --- 0.06437 0.06626 0.07093 0.07161 0.07570 Eigenvalues --- 0.07648 0.07760 0.07990 0.08883 0.09954 Eigenvalues --- 0.10198 0.11397 0.11771 0.11825 0.12019 Eigenvalues --- 0.12319 0.12444 0.12495 0.12810 0.12982 Eigenvalues --- 0.13422 0.13632 0.13704 0.14393 0.14531 Eigenvalues --- 0.14617 0.14848 0.16136 0.16552 0.17313 Eigenvalues --- 0.17839 0.18513 0.19140 0.20348 0.22348 Eigenvalues --- 0.23144 0.24393 0.24730 0.25839 0.27949 Eigenvalues --- 0.28486 0.29627 0.31464 0.31956 0.32309 Eigenvalues --- 0.32378 0.32499 0.32700 0.32789 0.32909 Eigenvalues --- 0.33042 0.33066 0.33235 0.33287 0.33333 Eigenvalues --- 0.33462 0.33600 0.33638 0.33723 0.33921 Eigenvalues --- 0.33984 0.34082 0.34156 0.34334 0.34388 Eigenvalues --- 0.34485 0.38054 0.43453 0.56299 1.25698 Eigenvectors required to have negative eigenvalues: R24 R16 R19 D38 R23 1 -0.69970 0.39444 0.37762 -0.12419 0.10926 R14 A71 A36 D40 D53 1 -0.10637 -0.10613 -0.10067 0.09813 -0.09338 RFO step: Lambda0=1.007907281D-08 Lambda=-2.17883779D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073156 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89734 0.00000 0.00000 0.00000 0.00000 2.89734 R2 2.89976 0.00000 0.00000 -0.00000 -0.00000 2.89976 R3 2.07430 0.00001 0.00000 -0.00001 -0.00001 2.07429 R4 2.08140 -0.00000 0.00000 0.00000 0.00000 2.08141 R5 2.89626 0.00000 0.00000 0.00000 0.00000 2.89627 R6 2.07854 0.00000 0.00000 0.00000 0.00000 2.07855 R7 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 R8 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 R9 2.07373 -0.00000 0.00000 0.00000 0.00000 2.07374 R10 2.07343 0.00000 0.00000 -0.00000 -0.00000 2.07343 R11 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 R12 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 R13 2.89167 -0.00000 0.00000 0.00001 0.00001 2.89167 R14 2.72393 -0.00002 0.00000 0.00007 0.00007 2.72400 R15 2.07482 0.00000 0.00000 0.00002 0.00002 2.07483 R16 2.36872 0.00000 0.00000 -0.00005 -0.00005 2.36866 R17 2.05534 -0.00000 0.00000 0.00001 0.00001 2.05535 R18 2.84927 -0.00018 0.00000 -0.00003 -0.00003 2.84924 R19 4.49655 0.00003 0.00000 -0.00057 -0.00057 4.49598 R20 2.07957 0.00000 0.00000 0.00001 0.00001 2.07957 R21 2.06373 -0.00000 0.00000 0.00001 0.00001 2.06374 R22 2.06522 -0.00001 0.00000 -0.00001 -0.00001 2.06521 R23 6.03197 -0.00000 0.00000 0.00039 0.00039 6.03235 R24 2.77054 -0.00004 0.00000 -0.00009 -0.00009 2.77045 R25 2.61760 -0.00001 0.00000 -0.00003 -0.00003 2.61757 R26 2.93305 -0.00000 0.00000 0.00001 0.00001 2.93306 R27 2.93175 -0.00000 0.00000 0.00001 0.00001 2.93175 R28 2.93442 0.00001 0.00000 0.00001 0.00001 2.93443 R29 2.07779 -0.00000 0.00000 0.00000 0.00000 2.07780 R30 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 R31 2.07349 0.00002 0.00000 0.00004 0.00004 2.07353 R32 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 R33 2.07792 0.00000 0.00000 0.00001 0.00001 2.07793 R34 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 R35 2.07383 0.00000 0.00000 0.00001 0.00001 2.07384 R36 2.07431 0.00000 0.00000 -0.00000 -0.00000 2.07431 R37 2.07800 0.00000 0.00000 0.00000 0.00000 2.07800 A1 1.98310 0.00000 0.00000 -0.00001 -0.00001 1.98309 A2 1.92864 -0.00000 0.00000 0.00001 0.00001 1.92866 A3 1.90337 0.00000 0.00000 0.00001 0.00001 1.90339 A4 1.88397 -0.00001 0.00000 -0.00003 -0.00003 1.88394 A5 1.90463 0.00000 0.00000 0.00003 0.00003 1.90465 A6 1.85571 0.00000 0.00000 -0.00001 -0.00001 1.85570 A7 1.97725 -0.00000 0.00000 -0.00000 -0.00000 1.97724 A8 1.90618 -0.00000 0.00000 -0.00002 -0.00002 1.90617 A9 1.91015 0.00000 0.00000 0.00003 0.00003 1.91018 A10 1.90772 -0.00000 0.00000 -0.00003 -0.00003 1.90769 A11 1.90895 0.00000 0.00000 0.00002 0.00002 1.90897 A12 1.84921 0.00000 0.00000 0.00000 0.00000 1.84921 A13 1.94791 0.00000 0.00000 0.00000 0.00000 1.94792 A14 1.93947 0.00000 0.00000 -0.00000 -0.00000 1.93947 A15 1.93845 -0.00000 0.00000 0.00000 0.00000 1.93845 A16 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A17 1.88027 -0.00000 0.00000 -0.00000 -0.00000 1.88027 A18 1.87527 -0.00000 0.00000 -0.00000 -0.00000 1.87527 A19 1.92119 0.00001 0.00000 0.00002 0.00002 1.92121 A20 1.89591 -0.00001 0.00000 -0.00004 -0.00004 1.89587 A21 1.95880 0.00000 0.00000 0.00008 0.00008 1.95888 A22 1.85621 -0.00000 0.00000 -0.00001 -0.00001 1.85620 A23 1.90894 -0.00001 0.00000 -0.00005 -0.00005 1.90889 A24 1.91997 0.00000 0.00000 -0.00001 -0.00001 1.91997 A25 2.07025 -0.00000 0.00000 -0.00003 -0.00003 2.07022 A26 1.93501 0.00001 0.00000 -0.00007 -0.00007 1.93494 A27 1.85796 -0.00002 0.00000 0.00001 0.00001 1.85797 A28 1.93217 -0.00001 0.00000 -0.00010 -0.00010 1.93206 A29 1.87242 0.00004 0.00000 0.00018 0.00018 1.87260 A30 1.76813 -0.00002 0.00000 0.00005 0.00005 1.76818 A31 1.99849 0.00001 0.00000 -0.00006 -0.00006 1.99844 A32 2.11238 -0.00000 0.00000 -0.00003 -0.00003 2.11235 A33 1.91965 -0.00003 0.00000 -0.00005 -0.00005 1.91960 A34 1.98284 -0.00001 0.00000 -0.00012 -0.00012 1.98273 A35 1.60132 -0.00000 0.00000 0.00026 0.00026 1.60158 A36 1.75354 0.00003 0.00000 0.00012 0.00012 1.75366 A37 1.89105 -0.00000 0.00000 0.00004 0.00004 1.89109 A38 1.94731 -0.00002 0.00000 -0.00005 -0.00005 1.94726 A39 1.95679 0.00002 0.00000 0.00001 0.00001 1.95680 A40 1.88821 0.00001 0.00000 0.00002 0.00002 1.88822 A41 1.88116 -0.00000 0.00000 0.00004 0.00004 1.88120 A42 1.89700 -0.00001 0.00000 -0.00006 -0.00006 1.89693 A43 1.25846 -0.00001 0.00000 -0.00030 -0.00030 1.25816 A44 2.08409 0.00003 0.00000 0.00014 0.00014 2.08423 A45 1.95787 -0.00000 0.00000 -0.00002 -0.00002 1.95785 A46 1.89085 -0.00000 0.00000 -0.00003 -0.00003 1.89083 A47 1.94172 0.00000 0.00000 0.00002 0.00002 1.94174 A48 1.88565 -0.00000 0.00000 -0.00007 -0.00007 1.88558 A49 1.89453 0.00001 0.00000 0.00009 0.00009 1.89462 A50 1.89133 -0.00000 0.00000 0.00001 0.00001 1.89135 A51 1.97075 -0.00000 0.00000 -0.00000 -0.00000 1.97075 A52 1.92680 0.00000 0.00000 0.00001 0.00001 1.92681 A53 1.91608 -0.00001 0.00000 -0.00004 -0.00004 1.91605 A54 1.88137 -0.00000 0.00000 -0.00001 -0.00001 1.88136 A55 1.88796 0.00000 0.00000 0.00001 0.00001 1.88796 A56 1.87805 0.00001 0.00000 0.00003 0.00003 1.87808 A57 1.91658 -0.00000 0.00000 0.00002 0.00002 1.91659 A58 1.97125 0.00000 0.00000 0.00002 0.00002 1.97127 A59 1.91591 -0.00001 0.00000 -0.00008 -0.00008 1.91584 A60 1.88925 0.00000 0.00000 0.00001 0.00001 1.88926 A61 1.87932 0.00000 0.00000 0.00003 0.00003 1.87935 A62 1.88903 0.00000 0.00000 0.00001 0.00001 1.88903 A63 1.91487 0.00000 0.00000 0.00007 0.00007 1.91494 A64 1.92469 -0.00000 0.00000 -0.00006 -0.00006 1.92463 A65 1.97378 0.00000 0.00000 -0.00001 -0.00001 1.97377 A66 1.87809 0.00000 0.00000 0.00001 0.00001 1.87810 A67 1.88819 0.00000 0.00000 0.00002 0.00002 1.88821 A68 1.88133 -0.00000 0.00000 -0.00003 -0.00003 1.88129 A69 0.74734 -0.00003 0.00000 -0.00006 -0.00006 0.74728 A70 2.89268 -0.00006 0.00000 -0.00018 -0.00018 2.89250 A71 2.93430 -0.00003 0.00000 0.00016 0.00016 2.93445 D1 3.13151 -0.00000 0.00000 0.00003 0.00003 3.13154 D2 -1.02090 -0.00000 0.00000 -0.00003 -0.00003 -1.02093 D3 0.99627 -0.00000 0.00000 -0.00002 -0.00002 0.99625 D4 -1.03103 -0.00001 0.00000 -0.00001 -0.00001 -1.03104 D5 1.09974 -0.00001 0.00000 -0.00007 -0.00007 1.09968 D6 3.11691 -0.00001 0.00000 -0.00006 -0.00006 3.11685 D7 1.00278 -0.00001 0.00000 -0.00001 -0.00001 1.00277 D8 3.13356 -0.00001 0.00000 -0.00007 -0.00007 3.13349 D9 -1.13246 -0.00001 0.00000 -0.00006 -0.00006 -1.13252 D10 -1.07911 -0.00000 0.00000 0.00043 0.00043 -1.07868 D11 0.94677 0.00000 0.00000 0.00041 0.00041 0.94718 D12 3.07358 0.00000 0.00000 0.00042 0.00042 3.07400 D13 3.05871 0.00000 0.00000 0.00044 0.00044 3.05915 D14 -1.19860 0.00000 0.00000 0.00042 0.00042 -1.19818 D15 0.92821 0.00001 0.00000 0.00044 0.00044 0.92864 D16 1.04893 0.00000 0.00000 0.00046 0.00046 1.04939 D17 3.07481 0.00001 0.00000 0.00044 0.00044 3.07524 D18 -1.08157 0.00001 0.00000 0.00046 0.00046 -1.08112 D19 3.13303 0.00000 0.00000 0.00107 0.00107 3.13410 D20 -1.05208 0.00001 0.00000 0.00107 0.00107 -1.05101 D21 1.03449 0.00000 0.00000 0.00107 0.00107 1.03555 D22 1.00311 0.00001 0.00000 0.00111 0.00111 1.00423 D23 3.10118 0.00001 0.00000 0.00112 0.00112 3.10230 D24 -1.09543 0.00001 0.00000 0.00111 0.00111 -1.09432 D25 -1.01424 0.00001 0.00000 0.00112 0.00112 -1.01312 D26 1.08383 0.00001 0.00000 0.00112 0.00112 1.08495 D27 -3.11279 0.00001 0.00000 0.00112 0.00112 -3.11167 D28 3.13326 -0.00001 0.00000 0.00030 0.00030 3.13356 D29 0.86924 0.00001 0.00000 0.00056 0.00056 0.86980 D30 -1.03931 0.00003 0.00000 0.00053 0.00053 -1.03878 D31 0.99579 -0.00001 0.00000 0.00026 0.00026 0.99605 D32 -1.26823 0.00000 0.00000 0.00052 0.00052 -1.26771 D33 3.10642 0.00003 0.00000 0.00048 0.00048 3.10690 D34 -1.03691 -0.00001 0.00000 0.00030 0.00030 -1.03661 D35 2.98226 0.00000 0.00000 0.00056 0.00056 2.98282 D36 1.07371 0.00003 0.00000 0.00053 0.00053 1.07424 D37 -2.96619 0.00000 0.00000 0.00020 0.00020 -2.96598 D38 0.83887 0.00001 0.00000 0.00056 0.00056 0.83944 D39 -1.19252 -0.00001 0.00000 0.00046 0.00046 -1.19206 D40 -0.70087 0.00000 0.00000 -0.00004 -0.00004 -0.70091 D41 3.10419 0.00001 0.00000 0.00031 0.00031 3.10451 D42 1.07280 -0.00001 0.00000 0.00021 0.00021 1.07301 D43 1.21376 -0.00000 0.00000 0.00006 0.00006 1.21382 D44 -1.26437 0.00000 0.00000 0.00042 0.00042 -1.26395 D45 2.98743 -0.00002 0.00000 0.00032 0.00032 2.98774 D46 -1.65747 0.00001 0.00000 0.00019 0.00019 -1.65727 D47 0.63885 0.00002 0.00000 0.00021 0.00021 0.63906 D48 2.66129 0.00001 0.00000 0.00026 0.00026 2.66154 D49 1.13155 0.00001 0.00000 0.00043 0.00043 1.13198 D50 -3.07479 0.00001 0.00000 0.00045 0.00045 -3.07433 D51 -0.94230 0.00000 0.00000 0.00035 0.00035 -0.94195 D52 -1.35200 0.00001 0.00000 0.00077 0.00077 -1.35124 D53 0.72485 0.00001 0.00000 0.00079 0.00079 0.72563 D54 2.85733 -0.00000 0.00000 0.00068 0.00068 2.85802 D55 -3.03769 -0.00000 0.00000 0.00045 0.00045 -3.03724 D56 -0.96084 -0.00000 0.00000 0.00047 0.00047 -0.96037 D57 1.17165 -0.00001 0.00000 0.00037 0.00037 1.17201 D58 1.80150 -0.00001 0.00000 -0.00005 -0.00005 1.80145 D59 -2.44113 0.00000 0.00000 -0.00002 -0.00002 -2.44114 D60 -0.44447 -0.00001 0.00000 -0.00007 -0.00007 -0.44454 D61 -0.78916 0.00000 0.00000 -0.00004 -0.00004 -0.78919 D62 -2.86882 -0.00001 0.00000 -0.00012 -0.00012 -2.86894 D63 1.37174 -0.00001 0.00000 -0.00013 -0.00013 1.37161 D64 0.65986 -0.00004 0.00000 0.00016 0.00016 0.66002 D65 1.00645 0.00000 0.00000 0.00024 0.00024 1.00669 D66 3.08638 -0.00001 0.00000 0.00012 0.00012 3.08651 D67 -1.11957 -0.00001 0.00000 0.00013 0.00013 -1.11944 D68 3.08778 -0.00001 0.00000 0.00017 0.00017 3.08795 D69 -1.08806 -0.00001 0.00000 0.00017 0.00017 -1.08788 D70 0.97960 -0.00000 0.00000 0.00019 0.00019 0.97979 D71 1.00479 0.00000 0.00000 0.00026 0.00026 1.00506 D72 3.11214 0.00000 0.00000 0.00027 0.00027 3.11241 D73 -1.10339 0.00001 0.00000 0.00028 0.00028 -1.10310 D74 -1.04265 0.00000 0.00000 0.00024 0.00024 -1.04241 D75 1.06470 -0.00000 0.00000 0.00024 0.00024 1.06494 D76 3.13235 0.00000 0.00000 0.00026 0.00026 3.13261 D77 1.01878 0.00000 0.00000 0.00023 0.00023 1.01901 D78 3.12930 0.00000 0.00000 0.00027 0.00027 3.12956 D79 -1.04413 0.00000 0.00000 0.00023 0.00023 -1.04390 D80 -3.13950 -0.00001 0.00000 0.00015 0.00015 -3.13935 D81 -1.02898 -0.00001 0.00000 0.00018 0.00018 -1.02880 D82 1.08078 -0.00001 0.00000 0.00015 0.00015 1.08093 D83 -1.08999 0.00000 0.00000 0.00022 0.00022 -1.08977 D84 1.02053 0.00001 0.00000 0.00025 0.00025 1.02078 D85 3.13029 0.00001 0.00000 0.00022 0.00022 3.13050 D86 -0.97105 0.00000 0.00000 -0.00082 -0.00082 -0.97187 D87 1.09462 0.00000 0.00000 -0.00081 -0.00081 1.09382 D88 -3.08070 -0.00001 0.00000 -0.00090 -0.00090 -3.08160 D89 -3.13348 -0.00000 0.00000 -0.00087 -0.00087 -3.13435 D90 -1.06780 -0.00000 0.00000 -0.00085 -0.00085 -1.06866 D91 1.04006 -0.00001 0.00000 -0.00094 -0.00094 1.03911 D92 1.10589 -0.00000 0.00000 -0.00084 -0.00084 1.10506 D93 -3.11162 -0.00000 0.00000 -0.00082 -0.00082 -3.11244 D94 -1.00376 -0.00001 0.00000 -0.00091 -0.00091 -1.00467 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003281 0.001800 NO RMS Displacement 0.000732 0.001200 YES Predicted change in Energy=-1.039021D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225156 -0.100526 -0.231899 2 6 0 0.633056 -0.151954 1.245157 3 6 0 2.150780 -0.198199 1.453375 4 1 0 2.411642 -0.226742 2.518192 5 1 0 2.588137 -1.085958 0.979212 6 1 0 2.636141 0.682240 1.013906 7 1 0 0.221290 0.725451 1.765188 8 1 0 0.172345 -1.029777 1.721965 9 6 0 -1.293455 -0.068143 -0.449653 10 1 0 -1.752999 -0.985182 -0.046940 11 1 0 -1.713333 0.767994 0.128061 12 6 0 -1.663579 0.078381 -1.927176 13 6 0 -3.058400 0.113676 -2.289232 14 1 0 -3.248872 0.045933 -3.357923 15 6 0 -4.028654 1.007002 -1.558554 16 1 0 -3.744986 2.053545 -1.746431 17 1 0 -5.051808 0.862455 -1.911982 18 1 0 -4.005000 0.843522 -0.478250 19 1 0 -1.121850 -0.653689 -2.540453 20 1 0 0.655543 0.783961 -0.719057 21 1 0 0.645741 -0.975719 -0.751801 22 1 0 -1.150183 1.153407 -2.316867 23 8 0 -0.156464 2.158150 -2.707175 24 6 0 -0.525667 3.491730 -2.769717 25 6 0 -1.081043 4.009968 -1.416194 26 1 0 -1.327704 5.081270 -1.436644 27 1 0 -1.990844 3.461551 -1.140918 28 1 0 -0.340932 3.844287 -0.623244 29 6 0 0.730418 4.329713 -3.125982 30 1 0 1.146528 3.988062 -4.082089 31 1 0 0.518962 5.405709 -3.207374 32 1 0 1.501169 4.188373 -2.357533 33 6 0 -1.598736 3.727848 -3.867013 34 1 0 -1.227996 3.360832 -4.832516 35 1 0 -2.514435 3.171061 -3.629575 36 1 0 -1.870290 4.787003 -3.983798 37 35 0 -4.052877 -2.012833 -1.902674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533207 0.000000 3 C 2.560805 1.532638 0.000000 4 H 3.515630 2.188510 1.096676 0.000000 5 H 2.832234 2.182987 1.097373 1.771401 0.000000 6 H 2.824465 2.182133 1.097214 1.771870 1.769190 7 H 2.161159 1.099920 2.161779 2.504262 3.082357 8 H 2.164228 1.100078 2.162838 2.508644 2.528021 9 C 1.534484 2.567266 3.937154 4.749842 4.259620 10 H 2.174839 2.838493 4.255559 4.949684 4.461906 11 H 2.154446 2.756765 4.197780 4.870077 4.760698 12 C 2.544266 3.923173 5.104308 6.038363 5.280139 13 C 3.880752 5.117550 6.421832 7.290307 6.633644 14 H 4.675719 6.024689 7.236328 8.163609 7.359524 15 C 4.591462 5.561971 6.979229 7.721360 7.389362 16 H 4.764016 5.742916 7.075957 7.828843 7.575887 17 H 5.621063 6.581355 8.020467 8.747335 8.397861 18 H 4.341213 5.047046 6.535288 7.162222 7.022574 19 H 2.729439 4.202652 5.183459 6.185284 5.132145 20 H 1.097667 2.175909 2.814220 3.819055 3.180509 21 H 1.101432 2.160229 2.780734 3.791072 2.604124 22 H 2.794815 4.191888 5.190175 6.161915 5.463875 23 O 3.372571 4.645520 5.309042 6.291846 5.625524 24 C 4.461900 5.544212 6.213972 7.100478 6.686215 25 C 4.472680 5.229008 6.032228 6.754847 6.720812 26 H 5.542003 6.198652 6.951608 7.602528 7.694471 27 H 4.292477 5.063164 6.105503 6.809880 6.792780 28 H 4.004391 4.517690 5.182920 5.832543 5.954379 29 C 5.315827 6.261125 6.594689 7.446106 7.045086 30 H 5.691172 6.766310 7.012465 7.932767 7.310314 31 H 6.265652 7.122196 7.469216 8.251596 7.996920 32 H 4.953906 5.707140 5.846967 6.640399 6.335135 33 C 5.585434 6.794708 7.601266 8.514268 8.011775 34 H 5.937872 7.262321 7.974663 8.952685 8.253060 35 H 5.454616 6.686714 7.678055 8.579414 8.086988 36 H 6.508116 7.615906 8.401434 9.260046 8.888235 37 Br 4.974934 5.943877 7.282947 8.032694 7.298454 6 7 8 9 10 6 H 0.000000 7 H 2.529386 0.000000 8 H 3.082635 1.756442 0.000000 9 C 4.259906 2.798171 2.790920 0.000000 10 H 4.813547 3.179291 2.614950 1.101962 0.000000 11 H 4.439594 2.534711 3.054225 1.099626 1.762335 12 C 5.244254 4.195829 4.232595 1.530207 2.162048 13 C 6.607706 5.250615 5.275879 2.555805 2.817700 14 H 7.358747 6.224953 6.218291 3.506381 3.776698 15 C 7.151399 5.402644 5.706020 3.141164 3.381180 16 H 7.086516 5.461378 6.073065 3.491876 4.011252 17 H 8.227870 6.430078 6.639117 4.138796 4.215956 18 H 6.808619 4.786281 5.079410 2.860844 2.932865 19 H 5.342347 4.716418 4.470413 2.178016 2.593424 20 H 2.633681 2.522591 3.079239 2.144120 3.063116 21 H 3.135002 3.067469 2.519234 2.162283 2.500175 22 H 5.064809 4.327500 4.777817 2.235889 3.176401 23 O 4.880921 4.711406 5.467016 3.368312 4.416595 24 C 5.675038 5.364289 6.411431 4.317972 5.381691 25 C 5.549470 4.754505 6.067788 4.196464 5.222825 26 H 6.408489 5.623546 7.040728 5.243260 6.238109 27 H 5.811783 4.563467 5.748696 3.663732 4.585498 28 H 4.641310 3.968354 5.433226 4.030451 5.064566 29 C 5.837338 6.097004 7.248322 5.531721 6.625404 30 H 6.254324 6.759537 7.734002 5.966649 7.030138 31 H 6.679282 6.835187 8.113815 6.391629 7.482890 32 H 4.994770 5.534143 6.755528 5.437633 6.534074 33 C 7.143758 6.636910 7.550390 5.116746 6.068724 34 H 7.502470 7.250887 8.012467 5.565217 6.485770 35 H 7.367806 6.524467 7.314698 4.700546 5.539803 36 H 7.882515 7.343143 8.400179 6.032857 6.987899 37 Br 7.778997 6.262580 5.653043 3.675255 3.128778 11 12 13 14 15 11 H 0.000000 12 C 2.168420 0.000000 13 C 2.842647 1.441477 0.000000 14 H 3.877028 2.135707 1.087644 0.000000 15 C 2.874458 2.567450 1.507751 2.183905 0.000000 16 H 3.048602 2.875100 2.128174 2.621745 1.100463 17 H 3.913580 3.477801 2.162559 2.451129 1.092084 18 H 2.371720 2.857811 2.169881 3.082272 1.092860 19 H 3.080910 1.097954 2.098139 2.383684 3.488771 20 H 2.515837 2.708454 4.087555 4.769985 4.764053 21 H 3.062667 2.797426 4.155856 4.796213 5.141207 22 H 2.538377 1.253442 2.173269 2.591292 2.980280 23 O 3.520645 2.684257 3.574323 3.801042 4.199801 24 C 4.150471 3.695358 4.249335 4.431179 4.462254 25 C 3.646219 4.007222 4.455696 4.917659 4.210283 26 H 4.604494 5.038089 5.329091 5.721611 4.889751 27 H 2.990413 3.488717 3.696832 4.261947 3.217437 28 H 3.451307 4.199010 4.906893 5.510180 4.745976 29 C 5.408009 5.024160 5.729770 5.851438 6.012156 30 H 6.022708 5.275032 5.992214 5.948474 6.483630 31 H 6.133243 5.897696 6.453380 6.553353 6.538199 32 H 5.311327 5.205082 6.115349 6.381495 6.429497 33 C 4.973378 4.133495 4.205027 4.066770 4.317000 34 H 5.618336 4.405136 4.512505 4.152942 4.909484 35 H 4.531703 3.631362 3.382310 3.221742 3.356358 36 H 5.751909 5.142329 5.111081 4.976943 4.982846 37 Br 4.162973 3.175298 2.379170 2.646260 3.039474 16 17 18 19 20 16 H 0.000000 17 H 1.775919 0.000000 18 H 1.772018 1.775318 0.000000 19 H 3.852328 4.258900 3.847970 0.000000 20 H 4.693825 5.831216 4.667140 2.922918 0.000000 21 H 5.426253 6.098112 5.001387 2.535224 1.760012 22 H 2.805111 3.933353 3.409769 1.821096 2.439289 23 O 3.716377 5.125968 4.637627 2.977617 2.549581 24 C 3.671444 5.304220 4.936556 4.194341 3.596175 25 C 3.321632 5.091132 4.410856 4.797428 3.729457 26 H 3.886688 5.647416 5.103425 5.843845 4.786968 27 H 2.329408 4.088929 3.368981 4.432724 3.788247 28 H 4.006980 5.722283 4.738250 4.951495 3.219896 29 C 5.207048 6.850534 6.448892 5.348648 4.286170 30 H 5.755395 7.273112 7.029512 5.391478 4.670901 31 H 5.617171 7.304292 6.980538 6.312951 5.250803 32 H 5.696760 7.362184 6.711009 5.509923 3.871654 33 C 3.450587 4.894520 5.058969 4.602721 4.863936 34 H 4.191439 5.421527 5.745280 4.623981 5.206586 35 H 2.511838 3.836411 4.191668 4.213572 4.921191 36 H 3.999011 5.460454 5.691828 5.678427 5.750018 37 Br 4.081009 3.043884 3.192184 3.293167 5.602876 21 22 23 24 25 21 H 0.000000 22 H 3.194989 0.000000 23 O 3.779967 1.466057 0.000000 24 C 5.040068 2.462284 1.385156 0.000000 25 C 5.317920 2.995986 2.439407 1.552107 0.000000 26 H 6.407075 4.029195 3.395686 2.224182 1.099522 27 H 5.176133 2.723434 2.741708 2.191036 1.097395 28 H 4.921636 3.280865 2.686978 2.183064 1.097263 29 C 5.813047 3.778921 2.382781 1.551416 2.511375 30 H 5.998394 4.052920 2.633773 2.182866 3.474125 31 H 6.838752 4.654150 3.354555 2.223985 2.777847 32 H 5.475215 4.030178 2.644202 2.182492 2.754227 33 C 6.071718 3.038404 2.426793 1.552832 2.520736 34 H 6.242500 3.347726 2.666778 2.183012 3.480550 35 H 5.955173 2.766824 2.727057 2.190292 2.767206 36 H 7.070020 4.062048 3.387896 2.227047 2.796298 37 Br 4.947436 4.315352 5.764230 6.594936 6.733690 26 27 28 29 30 26 H 0.000000 27 H 1.775021 0.000000 28 H 1.779176 1.771068 0.000000 29 C 2.766689 3.478427 2.765344 0.000000 30 H 3.783558 4.332529 3.767867 1.097275 0.000000 31 H 2.578937 3.788023 3.139297 1.099593 1.780081 32 H 3.106094 3.768631 2.553329 1.097519 1.772001 33 C 2.794979 2.766995 3.481044 2.517207 2.765943 34 H 3.808123 3.770939 4.328809 2.772431 2.568058 35 H 3.141047 2.559677 3.770328 3.482119 3.778215 36 H 2.620875 3.139000 3.810639 2.776445 3.122364 37 Br 7.613807 5.899248 7.051334 8.037679 8.233736 31 32 33 34 35 31 H 0.000000 32 H 1.780131 0.000000 33 C 2.781185 3.478509 0.000000 34 H 3.142367 3.776070 1.097426 0.000000 35 H 3.791227 4.333369 1.097676 1.771442 0.000000 36 H 2.587307 3.790756 1.099632 1.779559 1.775293 37 Br 8.811283 8.337222 6.544986 6.740935 5.676420 36 37 36 H 0.000000 37 Br 7.438584 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551828 2.329569 -0.313807 2 6 0 -0.704145 3.599830 0.531156 3 6 0 -1.617627 4.649254 -0.111681 4 1 0 -1.713073 5.541859 0.518276 5 1 0 -1.227666 4.969298 -1.086222 6 1 0 -2.625158 4.247253 -0.276470 7 1 0 -1.100220 3.330616 1.521344 8 1 0 0.287449 4.040606 0.711790 9 6 0 0.372520 1.279176 0.316191 10 1 0 1.390449 1.687162 0.424296 11 1 0 0.016072 1.062703 1.333669 12 6 0 0.427349 -0.010944 -0.504857 13 6 0 1.264867 -1.088888 -0.041763 14 1 0 1.390221 -1.900870 -0.754463 15 6 0 1.218517 -1.547473 1.393809 16 1 0 0.220939 -1.968093 1.591130 17 1 0 1.960905 -2.323630 1.591517 18 1 0 1.378015 -0.723847 2.094198 19 1 0 0.624712 0.206889 -1.562733 20 1 0 -1.529889 1.861083 -0.483481 21 1 0 -0.163030 2.603056 -1.307384 22 1 0 -0.746306 -0.447701 -0.558636 23 8 0 -2.168929 -0.573441 -0.889785 24 6 0 -2.970821 -1.415535 -0.137119 25 6 0 -2.961229 -1.041894 1.369312 26 1 0 -3.635624 -1.668835 1.970216 27 1 0 -1.949932 -1.145425 1.782637 28 1 0 -3.265238 0.004990 1.494198 29 6 0 -4.428547 -1.291717 -0.653451 30 1 0 -4.469261 -1.552431 -1.718525 31 1 0 -5.131510 -1.941786 -0.112749 32 1 0 -4.771835 -0.254324 -0.550897 33 6 0 -2.524549 -2.895795 -0.281892 34 1 0 -2.517392 -3.178342 -1.342298 35 1 0 -1.504727 -3.024967 0.103036 36 1 0 -3.178091 -3.597800 0.255939 37 35 0 3.556130 -0.475241 -0.226157 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5012470 0.2634886 0.1871923 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.6112536046 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000003 -0.000009 -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= 20782272. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 945. Iteration 1 A*A^-1 deviation from orthogonality is 4.16D-15 for 1806 767. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1991 1520. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -3080.64350074 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0068 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 0.000003644 -0.000021302 -0.000001090 2 6 -0.000000387 -0.000015119 -0.000004786 3 6 0.000001359 -0.000013553 -0.000004923 4 1 0.000003485 -0.000013143 -0.000006928 5 1 0.000001884 -0.000003103 -0.000012999 6 1 0.000002044 -0.000003897 -0.000001655 7 1 0.000014691 0.000003998 -0.000009739 8 1 -0.000007596 0.000003621 0.000002281 9 6 0.000004693 -0.000007018 -0.000003994 10 1 0.000001622 -0.000002070 -0.000004194 11 1 -0.000004191 -0.000005739 0.000001310 12 6 -0.000031398 0.000030747 0.000033044 13 6 -0.000117323 0.000112170 0.000068577 14 1 -0.000010025 0.000005498 0.000004206 15 6 0.000153547 -0.000073006 -0.000069599 16 1 -0.000001502 0.000000939 0.000001292 17 1 0.000003029 -0.000013324 0.000003433 18 1 -0.000019480 0.000005364 0.000002469 19 1 -0.000004975 0.000001889 -0.000004325 20 1 -0.000010113 0.000004566 0.000001468 21 1 0.000009743 0.000007403 -0.000012371 22 1 0.000027941 0.000008971 -0.000015448 23 8 -0.000016464 -0.000015719 -0.000024451 24 6 -0.000000259 0.000012776 0.000029142 25 6 -0.000003354 -0.000006653 0.000004422 26 1 0.000003514 0.000000346 0.000006371 27 1 -0.000003412 0.000002920 0.000002416 28 1 0.000003076 0.000006621 0.000000970 29 6 0.000001533 0.000000878 -0.000001484 30 1 -0.000000386 0.000000635 0.000004027 31 1 -0.000000068 0.000001636 0.000004066 32 1 0.000001721 -0.000001603 0.000000527 33 6 0.000011430 0.000009457 -0.000006426 34 1 -0.000002692 0.000004756 0.000006742 35 1 -0.000001760 0.000002407 0.000004381 36 1 -0.000006587 0.000003958 0.000011413 37 35 -0.000006983 -0.000036303 -0.000008147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153547 RMS 0.000026247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166916 RMS 0.000013838 Search for a saddle point. Step number 111 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 14 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 85 86 88 89 90 91 93 94 95 96 97 98 99 100 101 102 105 106 107 108 109 110 111 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 --- -0.02714 0.00154 0.00198 0.00216 0.00243 Eigenvalues --- 0.00306 0.00378 0.00402 0.00448 0.00832 Eigenvalues --- 0.00929 0.01615 0.01906 0.02428 0.02930 Eigenvalues --- 0.03374 0.03454 0.03642 0.03927 0.04018 Eigenvalues --- 0.04040 0.04183 0.04214 0.04468 0.04594 Eigenvalues --- 0.04616 0.04631 0.04718 0.04726 0.04851 Eigenvalues --- 0.04916 0.04937 0.05022 0.05822 0.06186 Eigenvalues --- 0.06431 0.06622 0.07096 0.07162 0.07579 Eigenvalues --- 0.07653 0.07763 0.08006 0.08852 0.09963 Eigenvalues --- 0.10165 0.11340 0.11765 0.11826 0.12021 Eigenvalues --- 0.12314 0.12461 0.12495 0.12807 0.12967 Eigenvalues --- 0.13426 0.13633 0.13696 0.14394 0.14532 Eigenvalues --- 0.14618 0.14841 0.16137 0.16549 0.17293 Eigenvalues --- 0.17832 0.18523 0.19153 0.20352 0.22319 Eigenvalues --- 0.23123 0.24390 0.24738 0.25836 0.27951 Eigenvalues --- 0.28487 0.29628 0.31465 0.31956 0.32309 Eigenvalues --- 0.32371 0.32496 0.32700 0.32790 0.32909 Eigenvalues --- 0.33042 0.33065 0.33235 0.33287 0.33333 Eigenvalues --- 0.33461 0.33595 0.33641 0.33725 0.33922 Eigenvalues --- 0.33983 0.34082 0.34152 0.34332 0.34397 Eigenvalues --- 0.34485 0.38024 0.43400 0.55998 1.23251 Eigenvectors required to have negative eigenvalues: R24 R16 R19 D38 R14 1 -0.70368 0.39513 0.36723 -0.12301 -0.10631 A71 R23 A36 D53 D40 1 -0.10580 0.10414 -0.09962 -0.09950 0.09712 RFO step: Lambda0=8.167210831D-11 Lambda=-1.63389551D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089743 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89734 -0.00000 0.00000 -0.00001 -0.00001 2.89734 R2 2.89976 0.00000 0.00000 0.00001 0.00001 2.89977 R3 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 R4 2.08141 -0.00000 0.00000 -0.00000 -0.00000 2.08140 R5 2.89627 0.00000 0.00000 -0.00000 -0.00000 2.89627 R6 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 R7 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 R8 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 R9 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 R10 2.07343 0.00000 0.00000 0.00000 0.00000 2.07343 R11 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 R12 2.07799 -0.00000 0.00000 0.00000 0.00000 2.07800 R13 2.89167 0.00000 0.00000 -0.00001 -0.00001 2.89166 R14 2.72400 -0.00001 0.00000 -0.00002 -0.00002 2.72398 R15 2.07483 -0.00000 0.00000 0.00001 0.00001 2.07484 R16 2.36866 0.00001 0.00000 0.00022 0.00022 2.36889 R17 2.05535 -0.00000 0.00000 0.00000 0.00000 2.05535 R18 2.84924 -0.00017 0.00000 -0.00002 -0.00002 2.84922 R19 4.49598 0.00003 0.00000 -0.00001 -0.00001 4.49597 R20 2.07957 -0.00000 0.00000 -0.00001 -0.00001 2.07957 R21 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R22 2.06521 -0.00000 0.00000 0.00000 0.00000 2.06521 R23 6.03235 -0.00000 0.00000 -0.00005 -0.00005 6.03230 R24 2.77045 -0.00001 0.00000 -0.00036 -0.00036 2.77009 R25 2.61757 0.00001 0.00000 0.00006 0.00006 2.61763 R26 2.93306 0.00000 0.00000 -0.00002 -0.00002 2.93304 R27 2.93175 0.00000 0.00000 -0.00002 -0.00002 2.93173 R28 2.93443 -0.00000 0.00000 -0.00000 -0.00000 2.93443 R29 2.07780 -0.00000 0.00000 -0.00001 -0.00001 2.07778 R30 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 R31 2.07353 -0.00000 0.00000 -0.00001 -0.00001 2.07351 R32 2.07355 -0.00000 0.00000 -0.00001 -0.00001 2.07354 R33 2.07793 -0.00000 0.00000 0.00000 0.00000 2.07793 R34 2.07401 0.00000 0.00000 -0.00000 -0.00000 2.07401 R35 2.07384 -0.00000 0.00000 0.00001 0.00001 2.07384 R36 2.07431 0.00000 0.00000 -0.00001 -0.00001 2.07430 R37 2.07800 -0.00000 0.00000 0.00000 0.00000 2.07800 A1 1.98309 0.00000 0.00000 0.00001 0.00001 1.98310 A2 1.92866 -0.00000 0.00000 0.00000 0.00000 1.92866 A3 1.90339 0.00000 0.00000 0.00001 0.00001 1.90340 A4 1.88394 -0.00000 0.00000 0.00000 0.00000 1.88394 A5 1.90465 -0.00000 0.00000 -0.00002 -0.00002 1.90463 A6 1.85570 -0.00000 0.00000 -0.00001 -0.00001 1.85569 A7 1.97724 -0.00000 0.00000 0.00000 0.00000 1.97724 A8 1.90617 0.00000 0.00000 -0.00002 -0.00002 1.90615 A9 1.91018 0.00000 0.00000 0.00002 0.00002 1.91020 A10 1.90769 -0.00000 0.00000 -0.00003 -0.00003 1.90766 A11 1.90897 0.00000 0.00000 0.00002 0.00002 1.90899 A12 1.84921 0.00000 0.00000 0.00000 0.00000 1.84921 A13 1.94792 0.00000 0.00000 -0.00000 -0.00000 1.94792 A14 1.93947 -0.00000 0.00000 -0.00002 -0.00002 1.93945 A15 1.93845 0.00000 0.00000 0.00002 0.00002 1.93847 A16 1.87935 0.00000 0.00000 0.00001 0.00001 1.87935 A17 1.88027 -0.00000 0.00000 -0.00000 -0.00000 1.88027 A18 1.87527 -0.00000 0.00000 -0.00000 -0.00000 1.87527 A19 1.92121 -0.00000 0.00000 -0.00006 -0.00006 1.92115 A20 1.89587 0.00000 0.00000 0.00008 0.00008 1.89595 A21 1.95888 -0.00000 0.00000 -0.00005 -0.00005 1.95884 A22 1.85620 -0.00000 0.00000 -0.00003 -0.00003 1.85617 A23 1.90889 -0.00000 0.00000 0.00000 0.00000 1.90889 A24 1.91997 0.00000 0.00000 0.00005 0.00005 1.92002 A25 2.07022 0.00000 0.00000 0.00003 0.00003 2.07024 A26 1.93494 -0.00000 0.00000 -0.00012 -0.00012 1.93481 A27 1.85797 0.00001 0.00000 0.00022 0.00022 1.85819 A28 1.93206 -0.00001 0.00000 -0.00006 -0.00006 1.93201 A29 1.87260 0.00001 0.00000 -0.00002 -0.00002 1.87258 A30 1.76818 -0.00001 0.00000 -0.00004 -0.00004 1.76814 A31 1.99844 0.00001 0.00000 -0.00005 -0.00005 1.99839 A32 2.11235 -0.00001 0.00000 -0.00001 -0.00001 2.11235 A33 1.91960 -0.00002 0.00000 0.00009 0.00009 1.91968 A34 1.98273 -0.00001 0.00000 -0.00002 -0.00002 1.98271 A35 1.60158 -0.00001 0.00000 0.00004 0.00004 1.60161 A36 1.75366 0.00003 0.00000 -0.00001 -0.00001 1.75365 A37 1.89109 -0.00001 0.00000 0.00003 0.00003 1.89112 A38 1.94726 -0.00002 0.00000 -0.00001 -0.00001 1.94725 A39 1.95680 0.00002 0.00000 -0.00000 -0.00000 1.95680 A40 1.88822 0.00001 0.00000 0.00000 0.00000 1.88823 A41 1.88120 -0.00000 0.00000 0.00003 0.00003 1.88123 A42 1.89693 -0.00001 0.00000 -0.00004 -0.00004 1.89689 A43 1.25816 -0.00001 0.00000 0.00000 0.00000 1.25816 A44 2.08423 0.00002 0.00000 -0.00025 -0.00025 2.08398 A45 1.95785 0.00001 0.00000 0.00014 0.00014 1.95799 A46 1.89083 -0.00001 0.00000 -0.00004 -0.00004 1.89078 A47 1.94174 -0.00000 0.00000 -0.00012 -0.00012 1.94162 A48 1.88558 0.00000 0.00000 0.00004 0.00004 1.88562 A49 1.89462 -0.00000 0.00000 -0.00003 -0.00003 1.89459 A50 1.89135 0.00000 0.00000 0.00002 0.00002 1.89137 A51 1.97075 -0.00000 0.00000 -0.00006 -0.00006 1.97069 A52 1.92681 0.00000 0.00000 0.00002 0.00002 1.92683 A53 1.91605 0.00000 0.00000 0.00007 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0.00000 -0.00105 -0.00105 3.13049 D2 -1.02093 -0.00001 0.00000 -0.00110 -0.00110 -1.02202 D3 0.99625 -0.00001 0.00000 -0.00109 -0.00109 0.99515 D4 -1.03104 -0.00001 0.00000 -0.00103 -0.00103 -1.03208 D5 1.09968 -0.00001 0.00000 -0.00108 -0.00108 1.09859 D6 3.11685 -0.00001 0.00000 -0.00108 -0.00108 3.11577 D7 1.00277 -0.00001 0.00000 -0.00104 -0.00104 1.00173 D8 3.13349 -0.00001 0.00000 -0.00109 -0.00109 3.13240 D9 -1.13252 -0.00001 0.00000 -0.00109 -0.00109 -1.13361 D10 -1.07868 -0.00000 0.00000 -0.00003 -0.00003 -1.07871 D11 0.94718 -0.00000 0.00000 -0.00005 -0.00005 0.94713 D12 3.07400 0.00000 0.00000 0.00004 0.00004 3.07404 D13 3.05915 -0.00000 0.00000 -0.00004 -0.00004 3.05911 D14 -1.19818 -0.00000 0.00000 -0.00006 -0.00006 -1.19824 D15 0.92864 0.00000 0.00000 0.00003 0.00003 0.92867 D16 1.04939 0.00000 0.00000 -0.00002 -0.00002 1.04937 D17 3.07524 0.00000 0.00000 -0.00004 -0.00004 3.07520 D18 -1.08112 0.00001 0.00000 0.00005 0.00005 -1.08107 D19 3.13410 0.00000 0.00000 0.00085 0.00085 3.13495 D20 -1.05101 0.00000 0.00000 0.00085 0.00085 -1.05016 D21 1.03555 0.00000 0.00000 0.00085 0.00085 1.03640 D22 1.00423 0.00000 0.00000 0.00090 0.00090 1.00513 D23 3.10230 0.00000 0.00000 0.00089 0.00089 3.10319 D24 -1.09432 0.00000 0.00000 0.00089 0.00089 -1.09343 D25 -1.01312 0.00000 0.00000 0.00090 0.00090 -1.01222 D26 1.08495 0.00000 0.00000 0.00089 0.00089 1.08584 D27 -3.11167 0.00000 0.00000 0.00089 0.00089 -3.11078 D28 3.13356 -0.00001 0.00000 0.00013 0.00013 3.13369 D29 0.86980 -0.00000 0.00000 0.00032 0.00032 0.87011 D30 -1.03878 0.00001 0.00000 0.00030 0.00030 -1.03848 D31 0.99605 -0.00001 0.00000 0.00024 0.00024 0.99629 D32 -1.26771 0.00000 0.00000 0.00042 0.00042 -1.26729 D33 3.10690 0.00001 0.00000 0.00041 0.00041 3.10731 D34 -1.03661 -0.00001 0.00000 0.00024 0.00024 -1.03637 D35 2.98282 0.00000 0.00000 0.00042 0.00042 2.98324 D36 1.07424 0.00001 0.00000 0.00041 0.00041 1.07465 D37 -2.96598 0.00001 0.00000 -0.00010 -0.00010 -2.96608 D38 0.83944 0.00001 0.00000 0.00003 0.00003 0.83946 D39 -1.19206 -0.00000 0.00000 -0.00003 -0.00003 -1.19209 D40 -0.70091 0.00000 0.00000 -0.00031 -0.00031 -0.70122 D41 3.10451 0.00001 0.00000 -0.00019 -0.00019 3.10432 D42 1.07301 -0.00001 0.00000 -0.00024 -0.00024 1.07277 D43 1.21382 -0.00001 0.00000 -0.00039 -0.00039 1.21342 D44 -1.26395 -0.00000 0.00000 -0.00027 -0.00027 -1.26422 D45 2.98774 -0.00002 0.00000 -0.00032 -0.00032 2.98742 D46 -1.65727 -0.00001 0.00000 -0.00021 -0.00021 -1.65748 D47 0.63906 0.00001 0.00000 -0.00008 -0.00008 0.63898 D48 2.66154 -0.00000 0.00000 -0.00015 -0.00015 2.66140 D49 1.13198 0.00001 0.00000 -0.00005 -0.00005 1.13194 D50 -3.07433 0.00000 0.00000 -0.00004 -0.00004 -3.07437 D51 -0.94195 -0.00000 0.00000 -0.00010 -0.00010 -0.94205 D52 -1.35124 0.00000 0.00000 0.00008 0.00008 -1.35115 D53 0.72563 0.00000 0.00000 0.00010 0.00010 0.72573 D54 2.85802 -0.00000 0.00000 0.00003 0.00003 2.85805 D55 -3.03724 0.00000 0.00000 0.00005 0.00005 -3.03719 D56 -0.96037 -0.00000 0.00000 0.00007 0.00007 -0.96031 D57 1.17201 -0.00001 0.00000 -0.00000 -0.00000 1.17201 D58 1.80145 -0.00001 0.00000 0.00003 0.00003 1.80148 D59 -2.44114 -0.00000 0.00000 0.00001 0.00001 -2.44113 D60 -0.44454 -0.00001 0.00000 -0.00000 -0.00000 -0.44454 D61 -0.78919 -0.00000 0.00000 -0.00001 -0.00001 -0.78920 D62 -2.86894 -0.00001 0.00000 -0.00006 -0.00006 -2.86901 D63 1.37161 -0.00001 0.00000 -0.00006 -0.00006 1.37155 D64 0.66002 -0.00003 0.00000 0.00000 0.00000 0.66002 D65 1.00669 -0.00001 0.00000 -0.00029 -0.00029 1.00640 D66 3.08651 -0.00001 0.00000 -0.00019 -0.00019 3.08632 D67 -1.11944 -0.00001 0.00000 -0.00026 -0.00026 -1.11970 D68 3.08795 -0.00000 0.00000 0.00023 0.00023 3.08818 D69 -1.08788 -0.00000 0.00000 0.00020 0.00020 -1.08768 D70 0.97979 0.00000 0.00000 0.00025 0.00025 0.98003 D71 1.00506 0.00000 0.00000 0.00018 0.00018 1.00523 D72 3.11241 -0.00000 0.00000 0.00015 0.00015 3.11256 D73 -1.10310 0.00000 0.00000 0.00019 0.00019 -1.10291 D74 -1.04241 -0.00000 0.00000 0.00015 0.00015 -1.04226 D75 1.06494 -0.00000 0.00000 0.00012 0.00012 1.06506 D76 3.13261 0.00000 0.00000 0.00016 0.00016 3.13278 D77 1.01901 -0.00001 0.00000 0.00011 0.00011 1.01912 D78 3.12956 -0.00001 0.00000 0.00011 0.00011 3.12967 D79 -1.04390 -0.00000 0.00000 0.00011 0.00011 -1.04379 D80 -3.13935 0.00000 0.00000 0.00027 0.00027 -3.13908 D81 -1.02880 0.00000 0.00000 0.00027 0.00027 -1.02853 D82 1.08093 0.00001 0.00000 0.00027 0.00027 1.08119 D83 -1.08977 -0.00000 0.00000 0.00026 0.00026 -1.08951 D84 1.02078 0.00000 0.00000 0.00026 0.00026 1.02104 D85 3.13050 0.00000 0.00000 0.00026 0.00026 3.13077 D86 -0.97187 0.00001 0.00000 -0.00163 -0.00163 -0.97351 D87 1.09382 0.00000 0.00000 -0.00170 -0.00170 1.09212 D88 -3.08160 0.00000 0.00000 -0.00173 -0.00173 -3.08332 D89 -3.13435 -0.00000 0.00000 -0.00171 -0.00171 -3.13606 D90 -1.06866 -0.00000 0.00000 -0.00177 -0.00177 -1.07043 D91 1.03911 -0.00001 0.00000 -0.00180 -0.00180 1.03731 D92 1.10506 -0.00000 0.00000 -0.00175 -0.00175 1.10331 D93 -3.11244 -0.00001 0.00000 -0.00181 -0.00181 -3.11425 D94 -1.00467 -0.00001 0.00000 -0.00184 -0.00184 -1.00651 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004568 0.001800 NO RMS Displacement 0.000897 0.001200 YES Predicted change in Energy=-8.165395D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225361 -0.100310 -0.231590 2 6 0 0.633254 -0.151953 1.245458 3 6 0 2.150938 -0.199622 1.453641 4 1 0 2.411775 -0.229159 2.518436 5 1 0 2.587534 -1.087411 0.978830 6 1 0 2.637054 0.680719 1.014812 7 1 0 0.222371 0.725940 1.765365 8 1 0 0.171690 -1.029247 1.722412 9 6 0 -1.293254 -0.067975 -0.449367 10 1 0 -1.752695 -0.985139 -0.046816 11 1 0 -1.713276 0.767995 0.128489 12 6 0 -1.663291 0.078706 -1.926888 13 6 0 -3.058073 0.114153 -2.289046 14 1 0 -3.248413 0.046611 -3.357774 15 6 0 -4.028289 1.007521 -1.558388 16 1 0 -3.744502 2.054055 -1.746118 17 1 0 -5.051423 0.863109 -1.911934 18 1 0 -4.004801 0.843900 -0.478100 19 1 0 -1.121671 -0.653532 -2.540069 20 1 0 0.655713 0.784270 -0.718606 21 1 0 0.645987 -0.975395 -0.751638 22 1 0 -1.149669 1.153682 -2.316803 23 8 0 -0.156200 2.158332 -2.707268 24 6 0 -0.525888 3.491806 -2.769964 25 6 0 -1.081794 4.010100 -1.416690 26 1 0 -1.328997 5.081264 -1.437528 27 1 0 -1.991376 3.461302 -1.141444 28 1 0 -0.341796 3.845064 -0.623509 29 6 0 0.729970 4.330153 -3.126122 30 1 0 1.146258 3.988625 -4.082190 31 1 0 0.518200 5.406087 -3.207530 32 1 0 1.500710 4.189054 -2.357620 33 6 0 -1.598814 3.727288 -3.867534 34 1 0 -1.227111 3.361844 -4.833267 35 1 0 -2.513653 3.168710 -3.631009 36 1 0 -1.872099 4.786104 -3.983364 37 35 0 -4.052927 -2.012243 -1.902875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533204 0.000000 3 C 2.560803 1.532638 0.000000 4 H 3.515630 2.188509 1.096676 0.000000 5 H 2.831845 2.182976 1.097374 1.771405 0.000000 6 H 2.824852 2.182145 1.097214 1.771868 1.769189 7 H 2.161140 1.099920 2.161760 2.504559 3.082348 8 H 2.164239 1.100078 2.162855 2.508341 2.528359 9 C 1.534491 2.567277 3.937159 4.749849 4.259050 10 H 2.174804 2.838472 4.255204 4.949226 4.460941 11 H 2.154512 2.756833 4.198150 4.870545 4.760523 12 C 2.544227 3.923150 5.104291 6.038365 5.279446 13 C 3.880729 5.117561 6.421835 7.290335 6.632922 14 H 4.675651 6.024658 7.236251 8.163554 7.358697 15 C 4.591429 5.562006 6.979424 7.721677 7.388865 16 H 4.763916 5.742887 7.076280 7.829383 7.575542 17 H 5.621048 6.581415 8.020629 8.747602 8.397304 18 H 4.341264 5.047170 6.535571 7.162620 7.022214 19 H 2.729400 4.202566 5.183216 6.184966 5.131190 20 H 1.097665 2.175905 2.814675 3.819585 3.180630 21 H 1.101432 2.160234 2.780280 3.790549 2.603204 22 H 2.794873 4.192039 5.190537 6.162440 5.463550 23 O 3.372837 4.645933 5.309990 6.293059 5.625855 24 C 4.462175 5.544745 6.215374 7.102297 6.687008 25 C 4.473095 5.229828 6.034162 6.757334 6.722135 26 H 5.542474 6.199629 6.953888 7.605499 7.696138 27 H 4.292649 5.063753 6.107012 6.811899 6.793583 28 H 4.005152 4.518839 5.185341 5.835518 5.956322 29 C 5.316196 6.261736 6.596381 7.448277 7.046359 30 H 5.691622 6.766934 7.014002 7.934703 7.311453 31 H 6.265969 7.122790 7.471032 8.253987 7.998329 32 H 4.954307 5.707801 5.848845 6.642784 6.336732 33 C 5.585535 6.795095 7.602379 8.515804 8.012121 34 H 5.938991 7.263513 7.976244 8.954571 8.253960 35 H 5.453873 6.686535 7.678394 8.580270 8.086241 36 H 6.507855 7.615890 8.402578 9.261633 8.888750 37 Br 4.975181 5.944154 7.282838 8.032418 7.297620 6 7 8 9 10 6 H 0.000000 7 H 2.529045 0.000000 8 H 3.082645 1.756444 0.000000 9 C 4.260479 2.798653 2.790470 0.000000 10 H 4.813734 3.180044 2.614454 1.101964 0.000000 11 H 4.440558 2.535323 3.053484 1.099628 1.762318 12 C 5.244901 4.196114 4.232270 1.530201 2.162043 13 C 6.608400 5.251081 5.275465 2.555813 2.817810 14 H 7.359369 6.225302 6.217947 3.506367 3.776787 15 C 7.152269 5.403215 5.705427 3.141185 3.381401 16 H 7.087528 5.461730 6.072398 3.491876 4.011437 17 H 8.228717 6.430727 6.638553 4.138823 4.216194 18 H 6.809527 4.787070 5.078780 2.860914 2.933150 19 H 5.342791 4.716583 4.470200 2.177925 2.593158 20 H 2.634610 2.522162 3.079235 2.144127 3.063093 21 H 3.134869 3.067458 2.519679 2.162275 2.500109 22 H 5.065828 4.327765 4.777700 2.236153 3.176639 23 O 4.882570 4.711636 5.467196 3.368597 4.416810 24 C 5.677230 5.364617 6.411550 4.318108 5.381787 25 C 5.552190 4.755211 6.067965 4.196560 5.222937 26 H 6.411578 5.624421 7.040996 5.243319 6.238176 27 H 5.814073 4.564255 5.748526 3.663624 4.585413 28 H 4.644430 3.969124 5.433776 4.030815 5.064985 29 C 5.839749 6.097102 7.248664 5.531906 6.625563 30 H 6.256529 6.759629 7.734483 5.966961 7.030398 31 H 6.681827 6.835274 8.114057 6.391727 7.482970 32 H 4.997299 5.534105 6.756007 5.437827 6.534274 33 C 7.145730 6.637346 7.550285 5.116762 6.068652 34 H 7.504681 7.251961 8.013442 5.566562 6.487111 35 H 7.369093 6.524861 7.313892 4.699824 5.538949 36 H 7.884695 7.342999 8.399480 6.032104 6.986982 37 Br 7.779511 6.263530 5.652997 3.675413 3.129051 11 12 13 14 15 11 H 0.000000 12 C 2.168454 0.000000 13 C 2.842616 1.441469 0.000000 14 H 3.876992 2.135667 1.087644 0.000000 15 C 2.874406 2.567432 1.507743 2.183884 0.000000 16 H 3.048603 2.875086 2.128187 2.621712 1.100459 17 H 3.913515 3.477779 2.162543 2.451116 1.092086 18 H 2.371666 2.857827 2.169873 3.082258 1.092860 19 H 3.080899 1.097960 2.098096 2.383668 3.488729 20 H 2.515938 2.708422 4.087487 4.769858 4.763922 21 H 3.062704 2.797340 4.155815 4.796122 5.141173 22 H 2.538869 1.253561 2.173339 2.591130 2.980439 23 O 3.521226 2.684243 3.574136 3.800566 4.199686 24 C 4.150911 3.695093 4.248740 4.430241 4.461659 25 C 3.646586 4.006781 4.454782 4.916430 4.209203 26 H 4.604819 5.037540 5.327943 5.720073 4.888370 27 H 2.990647 3.488053 3.695706 4.260560 3.216192 28 H 3.451783 4.198881 4.906310 5.509344 4.745090 29 C 5.408411 5.024009 5.729278 5.850635 6.011548 30 H 6.023222 5.275069 5.991936 5.947889 6.483247 31 H 6.133547 5.897452 6.452745 6.552399 6.537401 32 H 5.311693 5.204940 6.114903 6.380777 6.428900 33 C 4.973802 4.133087 4.204261 4.065515 4.316438 34 H 5.619913 4.406391 4.513644 4.153734 4.910628 35 H 4.531871 3.629775 3.380470 3.219011 3.355684 36 H 5.751326 5.141234 5.109244 4.974776 4.980698 37 Br 4.162947 3.175374 2.379164 2.646291 3.039450 16 17 18 19 20 16 H 0.000000 17 H 1.775919 0.000000 18 H 1.772033 1.775293 0.000000 19 H 3.852354 4.258839 3.847916 0.000000 20 H 4.693616 5.831093 4.667097 2.923029 0.000000 21 H 5.426137 6.098103 5.001449 2.535093 1.760002 22 H 2.805266 3.933452 3.410069 1.821168 2.439283 23 O 3.716261 5.125755 4.637742 2.977695 2.549907 24 C 3.670813 5.303465 4.936282 4.194238 3.596526 25 C 3.320338 5.089869 4.410186 4.797190 3.729910 26 H 3.885085 5.645737 5.102517 5.843497 4.787492 27 H 2.327966 4.087560 3.368189 4.432200 3.788453 28 H 4.005792 5.721248 4.737693 4.951643 3.220641 29 C 5.206336 6.849756 6.448569 5.348752 4.286599 30 H 5.754939 7.272559 7.029379 5.391777 4.671426 31 H 5.616269 7.303282 6.980034 6.312976 5.251175 32 H 5.695999 7.361454 6.710686 5.510064 3.872072 33 C 3.450230 4.893710 5.058751 4.602327 4.864154 34 H 4.192619 5.422474 5.746571 4.625269 5.207624 35 H 2.512022 3.835530 4.191550 4.211567 4.920623 36 H 3.996905 5.457913 5.690014 5.677665 5.750057 37 Br 4.080990 3.043801 3.192155 3.293080 5.603059 21 22 23 24 25 21 H 0.000000 22 H 3.194853 0.000000 23 O 3.779979 1.465866 0.000000 24 C 5.040121 2.461967 1.385191 0.000000 25 C 5.318146 2.995652 2.439541 1.552098 0.000000 26 H 6.407349 4.028794 3.395765 2.224128 1.099516 27 H 5.176091 2.723059 2.741789 2.191042 1.097396 28 H 4.922292 3.280768 2.687296 2.183105 1.097255 29 C 5.813266 3.778625 2.382760 1.551404 2.511391 30 H 5.998695 4.052749 2.633777 2.182851 3.474128 31 H 6.838936 4.653829 3.354548 2.223973 2.777746 32 H 5.475515 4.029846 2.644133 2.182494 2.754397 33 C 6.071505 3.038083 2.426721 1.552831 2.520699 34 H 6.243383 3.348816 2.667427 2.183077 3.480567 35 H 5.953798 2.765489 2.726123 2.190206 2.767916 36 H 7.069631 4.061258 3.387907 2.227068 2.795457 37 Br 4.947746 4.315475 5.764133 6.594422 6.732950 26 27 28 29 30 26 H 0.000000 27 H 1.775018 0.000000 28 H 1.779152 1.771057 0.000000 29 C 2.766743 3.478445 2.765333 0.000000 30 H 3.783515 4.332529 3.767942 1.097271 0.000000 31 H 2.578867 3.787991 3.139036 1.099594 1.780080 32 H 3.106421 3.768737 2.553488 1.097517 1.771991 33 C 2.794813 2.767023 3.481043 2.517216 2.765826 34 H 3.807601 3.771412 4.328896 2.771666 2.567070 35 H 3.142074 2.560530 3.770871 3.482091 3.777668 36 H 2.619802 3.137808 3.809988 2.777323 3.123494 37 Br 7.612764 5.898259 7.051050 8.037315 8.233550 31 32 33 34 35 31 H 0.000000 32 H 1.780124 0.000000 33 C 2.781317 3.478522 0.000000 34 H 3.141347 3.775462 1.097430 0.000000 35 H 3.791745 4.333328 1.097672 1.771417 0.000000 36 H 2.588403 3.791484 1.099633 1.779567 1.775305 37 Br 8.810729 8.337012 6.544064 6.741902 5.674336 36 37 36 H 0.000000 37 Br 7.436529 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551811 2.329952 -0.313557 2 6 0 -0.703834 3.600287 0.531341 3 6 0 -1.616137 4.650369 -0.112095 4 1 0 -1.710711 5.543371 0.517429 5 1 0 -1.225715 4.969533 -1.086741 6 1 0 -2.624077 4.249366 -0.276818 7 1 0 -1.100831 3.331298 1.521221 8 1 0 0.287935 4.040358 0.712730 9 6 0 0.372523 1.279480 0.316345 10 1 0 1.390511 1.687394 0.424193 11 1 0 0.016323 1.063094 1.333931 12 6 0 0.427052 -0.010642 -0.504706 13 6 0 1.264363 -1.088770 -0.041693 14 1 0 1.389389 -1.900781 -0.754419 15 6 0 1.217976 -1.547395 1.393856 16 1 0 0.220314 -1.967774 1.591246 17 1 0 1.960192 -2.323739 1.591484 18 1 0 1.377773 -0.723844 2.094265 19 1 0 0.624594 0.207277 -1.562536 20 1 0 -1.529956 1.861576 -0.483042 21 1 0 -0.163147 2.603310 -1.307220 22 1 0 -0.746751 -0.447311 -0.558752 23 8 0 -2.169172 -0.573154 -0.889880 24 6 0 -2.970716 -1.415549 -0.137118 25 6 0 -2.960759 -1.042448 1.369437 26 1 0 -3.634745 -1.669875 1.970281 27 1 0 -1.949299 -1.145788 1.782413 28 1 0 -3.265106 0.004264 1.494879 29 6 0 -4.428585 -1.291832 -0.653031 30 1 0 -4.469564 -1.552443 -1.718116 31 1 0 -5.131330 -1.942030 -0.112198 32 1 0 -4.771972 -0.254493 -0.550286 33 6 0 -2.524166 -2.895663 -0.282504 34 1 0 -2.518905 -3.178469 -1.342856 35 1 0 -1.503536 -3.024256 0.100460 36 1 0 -3.176341 -3.597844 0.256757 37 35 0 3.555797 -0.475820 -0.226198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5011039 0.2635364 0.1871978 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.6150983434 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000008 -0.000008 0.000054 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= 20798067. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2613. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2633 2632. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2613. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2632 2496. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -3080.64350083 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0068 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 -0.000000728 -0.000014904 0.000000490 2 6 0.000000803 -0.000008739 -0.000003797 3 6 0.000001374 -0.000011224 -0.000004682 4 1 0.000003750 -0.000009408 -0.000006714 5 1 0.000001462 -0.000005062 -0.000009614 6 1 0.000002056 -0.000005716 -0.000004863 7 1 0.000010081 -0.000000943 -0.000005341 8 1 -0.000003648 -0.000001184 -0.000002634 9 6 0.000009014 0.000001516 -0.000004634 10 1 -0.000002077 -0.000001244 -0.000006289 11 1 0.000001302 -0.000003018 -0.000000003 12 6 -0.000041441 0.000000983 0.000028361 13 6 -0.000103667 0.000131093 0.000062358 14 1 -0.000013330 -0.000000801 0.000003670 15 6 0.000141107 -0.000075324 -0.000065910 16 1 -0.000002077 -0.000000980 0.000002391 17 1 0.000002899 -0.000011522 0.000002382 18 1 -0.000017093 0.000007634 0.000002913 19 1 -0.000001273 0.000010322 -0.000011326 20 1 -0.000007711 0.000007516 -0.000001956 21 1 0.000006855 0.000005085 -0.000010898 22 1 0.000031203 0.000017849 -0.000007497 23 8 -0.000019065 -0.000011471 -0.000005497 24 6 0.000000095 0.000001133 0.000004852 25 6 -0.000003208 -0.000018618 0.000008161 26 1 0.000004412 0.000000773 0.000006076 27 1 -0.000001115 0.000005427 0.000001972 28 1 0.000011121 -0.000001794 0.000005489 29 6 -0.000001659 0.000007636 0.000003732 30 1 -0.000000184 -0.000000214 0.000003241 31 1 -0.000000773 0.000001956 0.000001902 32 1 -0.000001344 -0.000000991 0.000004371 33 6 0.000006861 0.000009885 -0.000005742 34 1 -0.000004694 0.000000657 0.000007126 35 1 -0.000004462 0.000011143 0.000008519 36 1 0.000001142 0.000005268 0.000004611 37 35 -0.000005987 -0.000042720 -0.000005220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141107 RMS 0.000025420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160331 RMS 0.000014615 Search for a saddle point. Step number 112 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 85 86 88 89 90 91 93 94 95 96 97 98 99 100 101 102 105 106 107 108 109 110 111 112 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 --- -0.02701 0.00158 0.00196 0.00217 0.00265 Eigenvalues --- 0.00324 0.00373 0.00398 0.00482 0.00800 Eigenvalues --- 0.00906 0.01637 0.01824 0.02333 0.02938 Eigenvalues --- 0.03360 0.03449 0.03638 0.03928 0.04017 Eigenvalues --- 0.04040 0.04180 0.04212 0.04467 0.04593 Eigenvalues --- 0.04613 0.04631 0.04718 0.04725 0.04846 Eigenvalues --- 0.04917 0.04928 0.05028 0.05850 0.06194 Eigenvalues --- 0.06422 0.06615 0.07098 0.07164 0.07577 Eigenvalues --- 0.07661 0.07760 0.08020 0.08816 0.09969 Eigenvalues --- 0.10125 0.11290 0.11763 0.11828 0.12023 Eigenvalues --- 0.12312 0.12481 0.12495 0.12798 0.12959 Eigenvalues --- 0.13429 0.13634 0.13691 0.14390 0.14532 Eigenvalues --- 0.14619 0.14839 0.16137 0.16548 0.17279 Eigenvalues --- 0.17824 0.18532 0.19156 0.20354 0.22296 Eigenvalues --- 0.23113 0.24387 0.24746 0.25835 0.27953 Eigenvalues --- 0.28487 0.29628 0.31466 0.31955 0.32307 Eigenvalues --- 0.32361 0.32494 0.32700 0.32791 0.32909 Eigenvalues --- 0.33042 0.33064 0.33238 0.33288 0.33333 Eigenvalues --- 0.33461 0.33594 0.33644 0.33728 0.33923 Eigenvalues --- 0.33984 0.34083 0.34149 0.34332 0.34408 Eigenvalues --- 0.34485 0.37975 0.43324 0.55640 1.20795 Eigenvectors required to have negative eigenvalues: R24 R16 R19 D38 R23 1 -0.71061 0.39711 0.35289 -0.11896 0.11405 R14 A71 A36 D53 D52 1 -0.10551 -0.10151 -0.09598 -0.09486 -0.08937 RFO step: Lambda0=1.065636301D-08 Lambda=-9.22240174D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056883 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89734 0.00000 0.00000 0.00001 0.00001 2.89734 R2 2.89977 -0.00000 0.00000 0.00001 0.00001 2.89977 R3 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 R4 2.08140 -0.00000 0.00000 -0.00000 -0.00000 2.08140 R5 2.89627 0.00000 0.00000 -0.00000 -0.00000 2.89626 R6 2.07855 -0.00000 0.00000 -0.00000 -0.00000 2.07855 R7 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 R8 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 R9 2.07374 -0.00000 0.00000 0.00000 0.00000 2.07374 R10 2.07343 0.00000 0.00000 0.00000 0.00000 2.07343 R11 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 R12 2.07800 -0.00000 0.00000 0.00000 0.00000 2.07800 R13 2.89166 -0.00000 0.00000 0.00001 0.00001 2.89167 R14 2.72398 -0.00001 0.00000 0.00005 0.00005 2.72403 R15 2.07484 -0.00000 0.00000 0.00001 0.00001 2.07485 R16 2.36889 0.00001 0.00000 -0.00020 -0.00020 2.36868 R17 2.05535 -0.00000 0.00000 0.00000 0.00000 2.05535 R18 2.84922 -0.00016 0.00000 -0.00008 -0.00008 2.84914 R19 4.49597 0.00004 0.00000 -0.00017 -0.00017 4.49580 R20 2.07957 -0.00000 0.00000 0.00001 0.00001 2.07958 R21 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06375 R22 2.06521 -0.00000 0.00000 0.00000 0.00000 2.06521 R23 6.03230 0.00000 0.00000 0.00039 0.00039 6.03269 R24 2.77009 -0.00002 0.00000 0.00026 0.00026 2.77034 R25 2.61763 -0.00001 0.00000 -0.00004 -0.00004 2.61759 R26 2.93304 -0.00000 0.00000 0.00000 0.00000 2.93304 R27 2.93173 -0.00000 0.00000 0.00001 0.00001 2.93174 R28 2.93443 0.00000 0.00000 0.00001 0.00001 2.93444 R29 2.07778 -0.00000 0.00000 0.00001 0.00001 2.07779 R30 2.07378 -0.00000 0.00000 -0.00001 -0.00001 2.07377 R31 2.07351 0.00001 0.00000 0.00001 0.00001 2.07353 R32 2.07354 0.00000 0.00000 0.00000 0.00000 2.07354 R33 2.07793 0.00000 0.00000 0.00000 0.00000 2.07793 R34 2.07401 0.00000 0.00000 0.00001 0.00001 2.07401 R35 2.07384 -0.00000 0.00000 -0.00000 -0.00000 2.07384 R36 2.07430 0.00000 0.00000 0.00001 0.00001 2.07431 R37 2.07800 0.00000 0.00000 0.00000 0.00000 2.07801 A1 1.98310 0.00000 0.00000 -0.00002 -0.00002 1.98308 A2 1.92866 0.00000 0.00000 -0.00002 -0.00002 1.92864 A3 1.90340 0.00000 0.00000 0.00001 0.00001 1.90341 A4 1.88394 -0.00000 0.00000 -0.00002 -0.00002 1.88392 A5 1.90463 0.00000 0.00000 0.00003 0.00003 1.90466 A6 1.85569 -0.00000 0.00000 0.00003 0.00003 1.85572 A7 1.97724 0.00000 0.00000 0.00000 0.00000 1.97725 A8 1.90615 -0.00000 0.00000 -0.00002 -0.00002 1.90613 A9 1.91020 0.00000 0.00000 0.00002 0.00002 1.91021 A10 1.90766 -0.00000 0.00000 -0.00001 -0.00001 1.90765 A11 1.90899 0.00000 0.00000 0.00001 0.00001 1.90900 A12 1.84921 0.00000 0.00000 0.00000 0.00000 1.84922 A13 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A14 1.93945 0.00000 0.00000 -0.00000 -0.00000 1.93945 A15 1.93847 -0.00000 0.00000 0.00000 0.00000 1.93847 A16 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87936 A17 1.88027 -0.00000 0.00000 -0.00000 -0.00000 1.88027 A18 1.87527 -0.00000 0.00000 -0.00000 -0.00000 1.87526 A19 1.92115 0.00000 0.00000 0.00002 0.00002 1.92117 A20 1.89595 -0.00000 0.00000 -0.00002 -0.00002 1.89593 A21 1.95884 0.00000 0.00000 0.00003 0.00003 1.95887 A22 1.85617 0.00000 0.00000 0.00000 0.00000 1.85618 A23 1.90889 -0.00000 0.00000 -0.00003 -0.00003 1.90885 A24 1.92002 0.00000 0.00000 -0.00000 -0.00000 1.92002 A25 2.07024 -0.00000 0.00000 -0.00003 -0.00003 2.07021 A26 1.93481 0.00001 0.00000 -0.00002 -0.00002 1.93479 A27 1.85819 -0.00002 0.00000 0.00001 0.00001 1.85821 A28 1.93201 -0.00001 0.00000 -0.00006 -0.00006 1.93195 A29 1.87258 0.00003 0.00000 0.00013 0.00013 1.87272 A30 1.76814 -0.00001 0.00000 -0.00001 -0.00001 1.76813 A31 1.99839 0.00001 0.00000 -0.00001 -0.00001 1.99838 A32 2.11235 0.00000 0.00000 0.00000 0.00000 2.11235 A33 1.91968 -0.00003 0.00000 -0.00008 -0.00008 1.91960 A34 1.98271 -0.00001 0.00000 -0.00004 -0.00004 1.98266 A35 1.60161 -0.00001 0.00000 0.00002 0.00002 1.60163 A36 1.75365 0.00003 0.00000 0.00014 0.00014 1.75379 A37 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A38 1.94725 -0.00002 0.00000 -0.00001 -0.00001 1.94724 A39 1.95680 0.00002 0.00000 0.00006 0.00006 1.95686 A40 1.88823 0.00001 0.00000 -0.00001 -0.00001 1.88822 A41 1.88123 -0.00000 0.00000 -0.00002 -0.00002 1.88121 A42 1.89689 -0.00001 0.00000 -0.00002 -0.00002 1.89687 A43 1.25816 -0.00001 0.00000 -0.00013 -0.00013 1.25804 A44 2.08398 0.00004 0.00000 -0.00000 -0.00000 2.08398 A45 1.95799 -0.00001 0.00000 -0.00002 -0.00002 1.95797 A46 1.89078 -0.00000 0.00000 0.00001 0.00001 1.89079 A47 1.94162 0.00001 0.00000 -0.00001 -0.00001 1.94161 A48 1.88562 0.00000 0.00000 -0.00003 -0.00003 1.88559 A49 1.89459 0.00001 0.00000 0.00004 0.00004 1.89462 A50 1.89137 -0.00001 0.00000 0.00001 0.00001 1.89138 A51 1.97069 -0.00000 0.00000 0.00000 0.00000 1.97070 A52 1.92683 0.00000 0.00000 0.00002 0.00002 1.92684 A53 1.91612 -0.00001 0.00000 -0.00003 -0.00003 1.91609 A54 1.88136 -0.00000 0.00000 -0.00001 -0.00001 1.88136 A55 1.88794 0.00000 0.00000 0.00000 0.00000 1.88794 A56 1.87807 0.00000 0.00000 0.00002 0.00002 1.87809 A57 1.91659 -0.00000 0.00000 -0.00002 -0.00002 1.91657 A58 1.97126 0.00000 0.00000 0.00002 0.00002 1.97128 A59 1.91586 -0.00000 0.00000 -0.00001 -0.00001 1.91584 A60 1.88927 0.00000 0.00000 0.00001 0.00001 1.88928 A61 1.87934 0.00000 0.00000 0.00000 0.00000 1.87934 A62 1.88902 0.00000 0.00000 0.00000 0.00000 1.88903 A63 1.91503 -0.00000 0.00000 -0.00002 -0.00002 1.91501 A64 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A65 1.97381 -0.00000 0.00000 0.00002 0.00002 1.97382 A66 1.87806 0.00000 0.00000 -0.00000 -0.00000 1.87806 A67 1.88822 0.00000 0.00000 0.00002 0.00002 1.88824 A68 1.88132 -0.00000 0.00000 -0.00002 -0.00002 1.88130 A69 0.74729 -0.00003 0.00000 -0.00005 -0.00005 0.74723 A70 2.89265 -0.00004 0.00000 -0.00006 -0.00006 2.89259 A71 2.93469 -0.00004 0.00000 -0.00001 -0.00001 2.93468 D1 3.13049 -0.00000 0.00000 -0.00041 -0.00041 3.13008 D2 -1.02202 -0.00000 0.00000 -0.00044 -0.00044 -1.02246 D3 0.99515 -0.00000 0.00000 -0.00043 -0.00043 0.99472 D4 -1.03208 -0.00001 0.00000 -0.00047 -0.00047 -1.03255 D5 1.09859 -0.00001 0.00000 -0.00049 -0.00049 1.09810 D6 3.11577 -0.00001 0.00000 -0.00049 -0.00049 3.11528 D7 1.00173 -0.00000 0.00000 -0.00044 -0.00044 1.00129 D8 3.13240 -0.00001 0.00000 -0.00046 -0.00046 3.13193 D9 -1.13361 -0.00001 0.00000 -0.00046 -0.00046 -1.13407 D10 -1.07871 -0.00000 0.00000 -0.00047 -0.00047 -1.07918 D11 0.94713 -0.00000 0.00000 -0.00047 -0.00047 0.94666 D12 3.07404 0.00000 0.00000 -0.00047 -0.00047 3.07358 D13 3.05911 -0.00000 0.00000 -0.00042 -0.00042 3.05869 D14 -1.19824 0.00000 0.00000 -0.00041 -0.00041 -1.19866 D15 0.92867 0.00000 0.00000 -0.00041 -0.00041 0.92827 D16 1.04937 0.00000 0.00000 -0.00046 -0.00046 1.04891 D17 3.07520 0.00000 0.00000 -0.00045 -0.00045 3.07475 D18 -1.08107 0.00000 0.00000 -0.00045 -0.00045 -1.08151 D19 3.13495 0.00000 0.00000 0.00029 0.00029 3.13524 D20 -1.05016 0.00000 0.00000 0.00029 0.00029 -1.04987 D21 1.03640 0.00000 0.00000 0.00029 0.00029 1.03669 D22 1.00513 0.00000 0.00000 0.00032 0.00032 1.00544 D23 3.10319 0.00000 0.00000 0.00032 0.00032 3.10351 D24 -1.09343 0.00000 0.00000 0.00032 0.00032 -1.09311 D25 -1.01222 0.00000 0.00000 0.00032 0.00032 -1.01191 D26 1.08584 0.00000 0.00000 0.00032 0.00032 1.08616 D27 -3.11078 0.00000 0.00000 0.00032 0.00032 -3.11046 D28 3.13369 -0.00001 0.00000 -0.00006 -0.00006 3.13362 D29 0.87011 -0.00000 0.00000 0.00008 0.00008 0.87020 D30 -1.03848 0.00002 0.00000 0.00010 0.00010 -1.03837 D31 0.99629 -0.00001 0.00000 -0.00008 -0.00008 0.99620 D32 -1.26729 -0.00000 0.00000 0.00006 0.00006 -1.26723 D33 3.10731 0.00002 0.00000 0.00008 0.00008 3.10739 D34 -1.03637 -0.00001 0.00000 -0.00007 -0.00007 -1.03644 D35 2.98324 -0.00000 0.00000 0.00008 0.00008 2.98332 D36 1.07465 0.00002 0.00000 0.00010 0.00010 1.07475 D37 -2.96608 0.00000 0.00000 0.00009 0.00009 -2.96599 D38 0.83946 0.00000 0.00000 0.00018 0.00018 0.83965 D39 -1.19209 -0.00001 0.00000 0.00006 0.00006 -1.19202 D40 -0.70122 0.00001 0.00000 -0.00004 -0.00004 -0.70127 D41 3.10432 0.00000 0.00000 0.00005 0.00005 3.10437 D42 1.07277 -0.00001 0.00000 -0.00007 -0.00007 1.07270 D43 1.21342 0.00000 0.00000 -0.00002 -0.00002 1.21341 D44 -1.26422 0.00000 0.00000 0.00008 0.00008 -1.26414 D45 2.98742 -0.00001 0.00000 -0.00004 -0.00004 2.98737 D46 -1.65748 -0.00000 0.00000 0.00058 0.00058 -1.65690 D47 0.63898 0.00002 0.00000 0.00065 0.00065 0.63963 D48 2.66140 0.00000 0.00000 0.00062 0.00062 2.66202 D49 1.13194 0.00001 0.00000 0.00008 0.00008 1.13202 D50 -3.07437 0.00001 0.00000 0.00007 0.00007 -3.07430 D51 -0.94205 0.00000 0.00000 0.00007 0.00007 -0.94198 D52 -1.35115 0.00000 0.00000 0.00017 0.00017 -1.35098 D53 0.72573 -0.00000 0.00000 0.00015 0.00015 0.72588 D54 2.85805 -0.00000 0.00000 0.00016 0.00016 2.85821 D55 -3.03719 -0.00000 0.00000 0.00009 0.00009 -3.03710 D56 -0.96031 -0.00000 0.00000 0.00008 0.00008 -0.96023 D57 1.17201 -0.00001 0.00000 0.00008 0.00008 1.17209 D58 1.80148 -0.00000 0.00000 0.00004 0.00004 1.80152 D59 -2.44113 0.00000 0.00000 0.00002 0.00002 -2.44111 D60 -0.44454 -0.00001 0.00000 -0.00000 -0.00000 -0.44455 D61 -0.78920 -0.00000 0.00000 0.00005 0.00005 -0.78915 D62 -2.86901 -0.00001 0.00000 0.00003 0.00003 -2.86897 D63 1.37155 -0.00001 0.00000 0.00006 0.00006 1.37162 D64 0.66002 -0.00003 0.00000 -0.00001 -0.00001 0.66002 D65 1.00640 -0.00000 0.00000 -0.00026 -0.00026 1.00614 D66 3.08632 -0.00001 0.00000 -0.00030 -0.00030 3.08602 D67 -1.11970 -0.00001 0.00000 -0.00029 -0.00029 -1.11999 D68 3.08818 -0.00001 0.00000 -0.00011 -0.00011 3.08807 D69 -1.08768 -0.00001 0.00000 -0.00011 -0.00011 -1.08779 D70 0.98003 -0.00000 0.00000 -0.00009 -0.00009 0.97994 D71 1.00523 -0.00000 0.00000 -0.00009 -0.00009 1.00514 D72 3.11256 -0.00000 0.00000 -0.00008 -0.00008 3.11247 D73 -1.10291 0.00000 0.00000 -0.00007 -0.00007 -1.10298 D74 -1.04226 0.00000 0.00000 -0.00010 -0.00010 -1.04237 D75 1.06506 0.00000 0.00000 -0.00010 -0.00010 1.06496 D76 3.13278 0.00000 0.00000 -0.00008 -0.00008 3.13269 D77 1.01912 0.00000 0.00000 -0.00036 -0.00036 1.01876 D78 3.12967 0.00000 0.00000 -0.00035 -0.00035 3.12932 D79 -1.04379 0.00000 0.00000 -0.00034 -0.00034 -1.04413 D80 -3.13908 -0.00001 0.00000 -0.00039 -0.00039 -3.13947 D81 -1.02853 -0.00001 0.00000 -0.00038 -0.00038 -1.02891 D82 1.08119 -0.00001 0.00000 -0.00038 -0.00038 1.08082 D83 -1.08951 -0.00000 0.00000 -0.00036 -0.00036 -1.08987 D84 1.02104 -0.00000 0.00000 -0.00035 -0.00035 1.02069 D85 3.13077 -0.00000 0.00000 -0.00034 -0.00034 3.13042 D86 -0.97351 0.00000 0.00000 0.00039 0.00039 -0.97311 D87 1.09212 0.00001 0.00000 0.00038 0.00038 1.09250 D88 -3.08332 0.00000 0.00000 0.00037 0.00037 -3.08296 D89 -3.13606 0.00000 0.00000 0.00040 0.00040 -3.13566 D90 -1.07043 0.00001 0.00000 0.00038 0.00038 -1.07005 D91 1.03731 0.00000 0.00000 0.00037 0.00037 1.03768 D92 1.10331 0.00000 0.00000 0.00041 0.00041 1.10372 D93 -3.11425 0.00000 0.00000 0.00039 0.00039 -3.11386 D94 -1.00651 0.00000 0.00000 0.00038 0.00038 -1.00613 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002680 0.001800 NO RMS Displacement 0.000569 0.001200 YES Predicted change in Energy=-4.078388D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225283 -0.100175 -0.231829 2 6 0 0.633203 -0.151038 1.245242 3 6 0 2.150874 -0.199154 1.453414 4 1 0 2.411721 -0.228411 2.518215 5 1 0 2.587156 -1.087256 0.978901 6 1 0 2.637283 0.680869 1.014271 7 1 0 0.222684 0.727358 1.764585 8 1 0 0.171309 -1.027838 1.722788 9 6 0 -1.293343 -0.067979 -0.449567 10 1 0 -1.752712 -0.985153 -0.046961 11 1 0 -1.713400 0.767994 0.128259 12 6 0 -1.663483 0.078579 -1.927080 13 6 0 -3.058328 0.113799 -2.289125 14 1 0 -3.248743 0.046092 -3.357831 15 6 0 -4.028546 1.007205 -1.558600 16 1 0 -3.744935 2.053732 -1.746664 17 1 0 -5.051703 0.862546 -1.911984 18 1 0 -4.004938 0.843926 -0.478263 19 1 0 -1.121887 -0.653719 -2.540219 20 1 0 0.655575 0.784196 -0.719279 21 1 0 0.645934 -0.975506 -0.751440 22 1 0 -1.149923 1.153419 -2.317107 23 8 0 -0.156317 2.158085 -2.707692 24 6 0 -0.525767 3.491629 -2.769846 25 6 0 -1.081390 4.009500 -1.416293 26 1 0 -1.328306 5.080743 -1.436646 27 1 0 -1.991087 3.460840 -1.141167 28 1 0 -0.341317 3.843930 -0.623283 29 6 0 0.730206 4.329901 -3.125811 30 1 0 1.146535 3.988406 -4.081873 31 1 0 0.518560 5.405866 -3.207135 32 1 0 1.500860 4.188641 -2.357249 33 6 0 -1.598773 3.727709 -3.867218 34 1 0 -1.227380 3.362187 -4.833039 35 1 0 -2.513822 3.169508 -3.630599 36 1 0 -1.871629 4.786653 -3.982891 37 35 0 -4.052654 -2.012678 -1.902591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533207 0.000000 3 C 2.560808 1.532637 0.000000 4 H 3.515636 2.188510 1.096676 0.000000 5 H 2.831720 2.182973 1.097374 1.771406 0.000000 6 H 2.824985 2.182145 1.097215 1.771867 1.769188 7 H 2.161130 1.099920 2.161752 2.504663 3.082345 8 H 2.164255 1.100079 2.162859 2.508234 2.528481 9 C 1.534494 2.567266 3.937153 4.749839 4.258839 10 H 2.174817 2.838684 4.255221 4.949272 4.460636 11 H 2.154500 2.756595 4.198098 4.870456 4.760286 12 C 2.544262 3.923152 5.104331 6.038392 5.279377 13 C 3.880767 5.117547 6.421863 7.290341 6.632798 14 H 4.675697 6.024670 7.236303 8.163585 7.358630 15 C 4.591478 5.561920 6.979452 7.721671 7.388720 16 H 4.764102 5.742874 7.076479 7.829546 7.575611 17 H 5.621061 6.581305 8.020612 8.747545 8.397089 18 H 4.341293 5.047056 6.535550 7.162563 7.022000 19 H 2.729459 4.202707 5.183309 6.185065 5.131194 20 H 1.097666 2.175892 2.814869 3.819789 3.180747 21 H 1.101431 2.160243 2.780098 3.790356 2.602865 22 H 2.794830 4.191835 5.190524 6.162394 5.463520 23 O 3.372722 4.645544 5.309849 6.292875 5.625819 24 C 4.461689 5.543751 6.214677 7.101488 6.686522 25 C 4.472111 5.228162 6.032869 6.755891 6.721019 26 H 5.541401 6.197707 6.952298 7.603673 7.694797 27 H 4.291855 5.062362 6.106001 6.810754 6.792656 28 H 4.003777 4.516730 5.183649 5.833712 5.954791 29 C 5.315604 6.260537 6.595447 7.447196 7.045743 30 H 5.691049 6.765846 7.013113 7.933688 7.310893 31 H 6.265377 7.121517 7.470035 8.252804 7.997664 32 H 4.953630 5.706452 5.847770 6.641548 6.336010 33 C 5.585331 6.794383 7.601922 8.515204 8.011913 34 H 5.938798 7.262921 7.975916 8.954127 8.253900 35 H 5.453912 6.686076 7.678180 8.579903 8.086253 36 H 6.507580 7.615009 8.401917 9.260796 8.888360 37 Br 4.974923 5.944057 7.282541 8.032141 7.297018 6 7 8 9 10 6 H 0.000000 7 H 2.528918 0.000000 8 H 3.082646 1.756446 0.000000 9 C 4.260683 2.798815 2.790280 0.000000 10 H 4.813928 3.180658 2.614516 1.101962 0.000000 11 H 4.440840 2.535278 3.052812 1.099628 1.762320 12 C 5.245083 4.196061 4.232276 1.530205 2.162021 13 C 6.608630 5.251101 5.275352 2.555815 2.817735 14 H 7.359587 6.225277 6.217939 3.506366 3.776696 15 C 7.152583 5.403223 5.705058 3.141228 3.381414 16 H 7.088034 5.461697 6.072079 3.492051 4.011579 17 H 8.229003 6.430753 6.638145 4.138817 4.216116 18 H 6.809798 4.787143 5.078303 2.860969 2.933270 19 H 5.342929 4.716628 4.470520 2.177915 2.593092 20 H 2.634965 2.521945 3.079232 2.144114 3.063079 21 H 3.134771 3.067453 2.519883 2.162297 2.499978 22 H 5.065996 4.327330 4.777477 2.236088 3.176540 23 O 4.882559 4.710826 5.466863 3.368578 4.416776 24 C 5.676690 5.363062 6.410559 4.317833 5.381550 25 C 5.551213 4.753004 6.066124 4.195870 5.222289 26 H 6.410287 5.621868 7.038865 5.242603 6.237502 27 H 5.813430 4.562466 5.746862 3.663021 4.584862 28 H 4.643124 3.966488 5.431479 4.029834 5.064013 29 C 5.838892 6.095232 7.247526 5.531580 6.625254 30 H 6.255623 6.757885 7.733554 5.966650 7.030109 31 H 6.680933 6.833300 8.112785 6.391413 7.482681 32 H 4.996306 5.532064 6.754707 5.437430 6.533859 33 C 7.145372 6.636039 7.549608 5.116725 6.068700 34 H 7.504408 7.250769 8.012960 5.566437 6.487055 35 H 7.368991 6.523846 7.313439 4.699985 5.539220 36 H 7.884123 7.341492 8.398612 6.032102 6.987090 37 Br 7.779367 6.263744 5.652888 3.675178 3.128722 11 12 13 14 15 11 H 0.000000 12 C 2.168457 0.000000 13 C 2.842631 1.441496 0.000000 14 H 3.877015 2.135685 1.087646 0.000000 15 C 2.874477 2.567420 1.507702 2.183818 0.000000 16 H 3.048868 2.875104 2.128152 2.621580 1.100464 17 H 3.913540 3.477767 2.162498 2.451068 1.092088 18 H 2.371662 2.857838 2.169879 3.082252 1.092861 19 H 3.080898 1.097964 2.098079 2.383641 3.488683 20 H 2.516073 2.708267 4.087410 4.769743 4.763946 21 H 3.062699 2.797612 4.156034 4.796399 5.141344 22 H 2.538873 1.253454 2.173385 2.591201 2.980467 23 O 3.521290 2.684260 3.574349 3.800828 4.199892 24 C 4.150624 3.695074 4.249082 4.430807 4.461944 25 C 3.645880 4.006480 4.454953 4.916868 4.209484 26 H 4.604023 5.037312 5.328248 5.720729 4.888750 27 H 2.989979 3.487790 3.695875 4.260962 3.216491 28 H 3.450915 4.198319 4.906226 5.509487 4.745259 29 C 5.408083 5.023986 5.729619 5.851229 6.011836 30 H 6.022914 5.275043 5.992277 5.948491 6.483512 31 H 6.133218 5.897444 6.453127 6.553050 6.537741 32 H 5.311314 5.204875 6.115159 6.381270 6.429130 33 C 4.973619 4.133337 4.204880 4.066469 4.316787 34 H 5.619656 4.406457 4.513966 4.154351 4.910644 35 H 4.531772 3.630275 3.381330 3.220285 3.356057 36 H 5.751193 5.141561 5.110055 4.975948 4.981335 37 Br 4.162763 3.175232 2.379076 2.646230 3.039508 16 17 18 19 20 16 H 0.000000 17 H 1.775922 0.000000 18 H 1.772025 1.775280 0.000000 19 H 3.852324 4.258778 3.847933 0.000000 20 H 4.693797 5.831098 4.667123 2.922805 0.000000 21 H 5.426462 6.098226 5.001557 2.535442 1.760022 22 H 2.805362 3.933525 3.410021 1.821075 2.439099 23 O 3.716537 5.126049 4.637807 2.977686 2.549613 24 C 3.671171 5.303971 4.936225 4.194282 3.595913 25 C 3.320941 5.090424 4.409977 4.796923 3.729003 26 H 3.885743 5.646487 5.102301 5.843332 4.786514 27 H 2.328639 4.088112 3.367978 4.431981 3.787774 28 H 4.006421 5.721638 4.737423 4.951038 3.219469 29 C 5.206714 6.850284 6.448497 5.348797 4.285906 30 H 5.755227 7.273071 7.029326 5.391823 4.670658 31 H 5.616687 7.303904 6.979977 6.313036 5.250528 32 H 5.696404 7.361878 6.710553 5.510058 3.871396 33 C 3.450356 4.894366 5.058740 4.602744 4.863730 34 H 4.192356 5.422750 5.746350 4.625544 5.207166 35 H 2.511933 3.836216 4.191537 4.212300 4.920424 36 H 3.997355 5.458951 5.690213 5.678122 5.749573 37 Br 4.081017 3.043862 3.192362 3.292831 5.602691 21 22 23 24 25 21 H 0.000000 22 H 3.195112 0.000000 23 O 3.780201 1.466002 0.000000 24 C 5.040054 2.462066 1.385171 0.000000 25 C 5.317515 2.995557 2.439510 1.552100 0.000000 26 H 6.406659 4.028759 3.395739 2.224134 1.099519 27 H 5.175610 2.722973 2.741816 2.191052 1.097393 28 H 4.921185 3.280508 2.687203 2.183087 1.097263 29 C 5.813096 3.778746 2.382756 1.551411 2.511371 30 H 5.998567 4.052810 2.633604 2.182841 3.474106 31 H 6.838756 4.653955 3.354547 2.223993 2.777912 32 H 5.475212 4.029992 2.644278 2.182494 2.754180 33 C 6.071821 3.038302 2.426706 1.552837 2.520739 34 H 6.243744 3.348816 2.667235 2.183067 3.480587 35 H 5.954390 2.765880 2.726273 2.190210 2.767779 36 H 7.069857 4.061537 3.387890 2.227086 2.795688 37 Br 4.947485 4.315304 5.764105 6.594579 6.732870 26 27 28 29 30 26 H 0.000000 27 H 1.775013 0.000000 28 H 1.779160 1.771074 0.000000 29 C 2.766679 3.478435 2.765316 0.000000 30 H 3.783552 4.332522 3.767814 1.097271 0.000000 31 H 2.579002 3.788098 3.139319 1.099595 1.780088 32 H 3.106048 3.768587 2.553249 1.097520 1.771996 33 C 2.794912 2.767035 3.481065 2.517233 2.766000 34 H 3.807770 3.771327 4.328883 2.771866 2.567464 35 H 3.141926 2.560351 3.770752 3.482102 3.777890 36 H 2.620124 3.138064 3.810190 2.777185 3.123509 37 Br 7.612871 5.898240 7.050568 8.037433 8.233702 31 32 33 34 35 31 H 0.000000 32 H 1.780129 0.000000 33 C 2.781191 3.478533 0.000000 34 H 3.141416 3.775693 1.097429 0.000000 35 H 3.791564 4.333327 1.097675 1.771417 0.000000 36 H 2.588093 3.791308 1.099634 1.779583 1.775297 37 Br 8.810939 8.336942 6.544718 6.742320 5.675304 36 37 36 H 0.000000 37 Br 7.437434 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551987 2.329550 -0.313632 2 6 0 -0.704679 3.599588 0.531598 3 6 0 -1.616641 4.649815 -0.112082 4 1 0 -1.711473 5.542715 0.517550 5 1 0 -1.225753 4.969126 -1.086493 6 1 0 -2.624520 4.248881 -0.277342 7 1 0 -1.102334 3.330214 1.521109 8 1 0 0.286928 4.039683 0.713825 9 6 0 0.372477 1.279194 0.316280 10 1 0 1.390417 1.687219 0.424139 11 1 0 0.016280 1.062777 1.333860 12 6 0 0.427215 -0.010943 -0.504744 13 6 0 1.264762 -1.088903 -0.041683 14 1 0 1.390000 -1.900880 -0.754411 15 6 0 1.218323 -1.547609 1.393795 16 1 0 0.220769 -1.968337 1.591017 17 1 0 1.960768 -2.323726 1.591470 18 1 0 1.377748 -0.724087 2.094323 19 1 0 0.624836 0.207001 -1.562559 20 1 0 -1.529936 1.860906 -0.483509 21 1 0 -0.163115 2.603320 -1.307099 22 1 0 -0.746437 -0.447696 -0.558919 23 8 0 -2.168953 -0.573589 -0.890223 24 6 0 -2.970672 -1.415511 -0.137156 25 6 0 -2.960594 -1.041840 1.369258 26 1 0 -3.634797 -1.668808 1.970343 27 1 0 -1.949180 -1.145356 1.782292 28 1 0 -3.264612 0.005028 1.494267 29 6 0 -4.428538 -1.291608 -0.653053 30 1 0 -4.469540 -1.552226 -1.718136 31 1 0 -5.131378 -1.941698 -0.112211 32 1 0 -4.771773 -0.254214 -0.550321 33 6 0 -2.524486 -2.895790 -0.282046 34 1 0 -2.518943 -3.178823 -1.342334 35 1 0 -1.504015 -3.024573 0.101289 36 1 0 -3.177017 -3.597675 0.257170 37 35 0 3.555932 -0.475306 -0.226193 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5012115 0.2635187 0.1872040 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.6301469879 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000003 -0.000038 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= 20798067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2597. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2633 2632. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2633. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2633 2354. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -3080.64350089 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0068 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 -0.000001543 -0.000010586 0.000000331 2 6 0.000000719 -0.000010016 -0.000004371 3 6 0.000001690 -0.000009909 -0.000004849 4 1 0.000003773 -0.000008096 -0.000006850 5 1 0.000001257 -0.000005877 -0.000008374 6 1 0.000002431 -0.000006440 -0.000005959 7 1 0.000008240 -0.000003050 -0.000003676 8 1 -0.000002272 -0.000002787 -0.000004267 9 6 0.000005285 -0.000001693 -0.000003517 10 1 -0.000000266 -0.000000659 -0.000002184 11 1 -0.000000204 -0.000002759 -0.000001344 12 6 -0.000028144 -0.000003267 0.000025102 13 6 -0.000092553 0.000115724 0.000051097 14 1 -0.000010928 -0.000000563 0.000003600 15 6 0.000122043 -0.000065218 -0.000054542 16 1 -0.000001926 -0.000003066 0.000001450 17 1 0.000002813 -0.000009343 0.000002106 18 1 -0.000013913 0.000005147 0.000003690 19 1 -0.000000755 0.000008749 -0.000009076 20 1 -0.000003391 -0.000001518 -0.000001203 21 1 0.000005333 0.000004736 -0.000012065 22 1 0.000021278 0.000012072 0.000000234 23 8 -0.000012484 -0.000008069 -0.000011731 24 6 0.000005370 0.000003587 0.000006354 25 6 -0.000004620 -0.000009085 0.000005855 26 1 0.000004202 0.000000808 0.000006624 27 1 -0.000002166 0.000002343 0.000002716 28 1 0.000003181 0.000003664 0.000001291 29 6 -0.000001737 0.000006543 0.000002463 30 1 -0.000000729 0.000002019 0.000002993 31 1 -0.000000182 0.000001835 0.000003624 32 1 0.000000144 -0.000000375 0.000000098 33 6 0.000004580 0.000010048 0.000001667 34 1 -0.000003551 0.000003312 0.000007152 35 1 -0.000003472 0.000008973 0.000006766 36 1 0.000001115 0.000005065 0.000004620 37 35 -0.000008619 -0.000032249 -0.000005823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122043 RMS 0.000021796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138682 RMS 0.000011860 Search for a saddle point. Step number 113 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 85 86 88 89 90 91 93 94 95 96 97 98 99 100 101 102 105 106 107 108 109 110 111 112 113 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 --- -0.02631 0.00093 0.00152 0.00224 0.00256 Eigenvalues --- 0.00331 0.00374 0.00400 0.00468 0.00778 Eigenvalues --- 0.00888 0.01652 0.01794 0.02348 0.02942 Eigenvalues --- 0.03355 0.03447 0.03636 0.03932 0.04019 Eigenvalues --- 0.04043 0.04180 0.04212 0.04464 0.04593 Eigenvalues --- 0.04615 0.04633 0.04718 0.04725 0.04845 Eigenvalues --- 0.04916 0.04923 0.05035 0.05868 0.06210 Eigenvalues --- 0.06421 0.06611 0.07094 0.07165 0.07567 Eigenvalues --- 0.07670 0.07757 0.08049 0.08784 0.09963 Eigenvalues --- 0.10083 0.11246 0.11761 0.11830 0.12025 Eigenvalues --- 0.12310 0.12493 0.12500 0.12793 0.12957 Eigenvalues --- 0.13432 0.13634 0.13686 0.14388 0.14532 Eigenvalues --- 0.14621 0.14840 0.16137 0.16547 0.17265 Eigenvalues --- 0.17814 0.18552 0.19169 0.20356 0.22267 Eigenvalues --- 0.23098 0.24384 0.24753 0.25835 0.27953 Eigenvalues --- 0.28488 0.29629 0.31466 0.31955 0.32305 Eigenvalues --- 0.32351 0.32492 0.32700 0.32792 0.32908 Eigenvalues --- 0.33043 0.33064 0.33239 0.33288 0.33333 Eigenvalues --- 0.33460 0.33594 0.33646 0.33730 0.33923 Eigenvalues --- 0.33984 0.34084 0.34145 0.34331 0.34419 Eigenvalues --- 0.34485 0.37945 0.43244 0.55229 1.18585 Eigenvectors required to have negative eigenvalues: R24 R16 R19 R23 D38 1 -0.71475 0.39700 0.34086 0.13856 -0.11215 R14 A71 D53 R18 A36 1 -0.10491 -0.09850 -0.09526 0.09343 -0.09130 RFO step: Lambda0=3.787294315D-10 Lambda=-1.38321039D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151467 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89734 0.00000 0.00000 0.00001 0.00001 2.89735 R2 2.89977 0.00000 0.00000 0.00002 0.00002 2.89979 R3 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 R4 2.08140 -0.00000 0.00000 -0.00001 -0.00001 2.08139 R5 2.89626 0.00000 0.00000 -0.00000 -0.00000 2.89626 R6 2.07855 -0.00000 0.00000 -0.00001 -0.00001 2.07854 R7 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 R8 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 R9 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07373 R10 2.07343 0.00000 0.00000 0.00000 0.00000 2.07344 R11 2.08241 -0.00000 0.00000 -0.00001 -0.00001 2.08239 R12 2.07800 -0.00000 0.00000 -0.00000 -0.00000 2.07799 R13 2.89167 0.00000 0.00000 -0.00001 -0.00001 2.89166 R14 2.72403 -0.00000 0.00000 -0.00002 -0.00002 2.72401 R15 2.07485 -0.00000 0.00000 0.00001 0.00001 2.07486 R16 2.36868 0.00002 0.00000 0.00005 0.00005 2.36873 R17 2.05535 -0.00000 0.00000 -0.00001 -0.00001 2.05535 R18 2.84914 -0.00014 0.00000 -0.00003 -0.00003 2.84911 R19 4.49580 0.00003 0.00000 0.00054 0.00054 4.49635 R20 2.07958 -0.00001 0.00000 0.00000 0.00000 2.07958 R21 2.06375 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R22 2.06521 -0.00000 0.00000 0.00001 0.00001 2.06522 R23 6.03269 -0.00000 0.00000 0.00274 0.00274 6.03543 R24 2.77034 -0.00000 0.00000 0.00010 0.00010 2.77044 R25 2.61759 0.00001 0.00000 0.00005 0.00005 2.61764 R26 2.93304 0.00000 0.00000 -0.00002 -0.00002 2.93303 R27 2.93174 0.00000 0.00000 0.00001 0.00001 2.93175 R28 2.93444 -0.00000 0.00000 -0.00000 -0.00000 2.93443 R29 2.07779 -0.00000 0.00000 -0.00000 -0.00000 2.07779 R30 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 R31 2.07353 -0.00000 0.00000 -0.00002 -0.00002 2.07351 R32 2.07354 -0.00000 0.00000 -0.00000 -0.00000 2.07354 R33 2.07793 -0.00000 0.00000 -0.00001 -0.00001 2.07793 R34 2.07401 -0.00000 0.00000 -0.00001 -0.00001 2.07400 R35 2.07384 -0.00000 0.00000 -0.00000 -0.00000 2.07384 R36 2.07431 -0.00000 0.00000 0.00001 0.00001 2.07431 R37 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07800 A1 1.98308 0.00000 0.00000 -0.00007 -0.00007 1.98301 A2 1.92864 0.00000 0.00000 -0.00005 -0.00005 1.92859 A3 1.90341 0.00000 0.00000 0.00004 0.00004 1.90345 A4 1.88392 0.00000 0.00000 0.00003 0.00003 1.88396 A5 1.90466 -0.00000 0.00000 0.00001 0.00001 1.90468 A6 1.85572 -0.00000 0.00000 0.00004 0.00004 1.85575 A7 1.97725 -0.00000 0.00000 0.00005 0.00005 1.97729 A8 1.90613 0.00000 0.00000 -0.00005 -0.00005 1.90608 A9 1.91021 0.00000 0.00000 0.00000 0.00000 1.91022 A10 1.90765 -0.00000 0.00000 -0.00002 -0.00002 1.90763 A11 1.90900 0.00000 0.00000 0.00002 0.00002 1.90901 A12 1.84922 0.00000 0.00000 -0.00000 -0.00000 1.84921 A13 1.94792 0.00000 0.00000 -0.00001 -0.00001 1.94791 A14 1.93945 0.00000 0.00000 -0.00001 -0.00001 1.93944 A15 1.93847 0.00000 0.00000 0.00002 0.00002 1.93848 A16 1.87936 -0.00000 0.00000 0.00001 0.00001 1.87936 A17 1.88027 -0.00000 0.00000 -0.00001 -0.00001 1.88025 A18 1.87526 -0.00000 0.00000 0.00001 0.00001 1.87527 A19 1.92117 -0.00000 0.00000 -0.00005 -0.00005 1.92112 A20 1.89593 0.00000 0.00000 0.00007 0.00007 1.89600 A21 1.95887 -0.00000 0.00000 -0.00007 -0.00007 1.95881 A22 1.85618 -0.00000 0.00000 -0.00000 -0.00000 1.85618 A23 1.90885 -0.00000 0.00000 -0.00000 -0.00000 1.90885 A24 1.92002 0.00000 0.00000 0.00006 0.00006 1.92007 A25 2.07021 -0.00000 0.00000 0.00005 0.00005 2.07026 A26 1.93479 0.00000 0.00000 -0.00009 -0.00009 1.93470 A27 1.85821 0.00000 0.00000 0.00028 0.00028 1.85849 A28 1.93195 -0.00000 0.00000 -0.00002 -0.00002 1.93193 A29 1.87272 0.00001 0.00000 -0.00011 -0.00011 1.87261 A30 1.76813 -0.00001 0.00000 -0.00014 -0.00014 1.76799 A31 1.99838 0.00001 0.00000 0.00001 0.00001 1.99839 A32 2.11235 -0.00000 0.00000 0.00005 0.00005 2.11240 A33 1.91960 -0.00002 0.00000 -0.00002 -0.00002 1.91958 A34 1.98266 -0.00001 0.00000 -0.00004 -0.00004 1.98262 A35 1.60163 -0.00001 0.00000 -0.00015 -0.00015 1.60149 A36 1.75379 0.00002 0.00000 0.00012 0.00012 1.75391 A37 1.89112 -0.00001 0.00000 -0.00011 -0.00011 1.89101 A38 1.94724 -0.00001 0.00000 -0.00001 -0.00001 1.94723 A39 1.95686 0.00002 0.00000 0.00017 0.00017 1.95703 A40 1.88822 0.00001 0.00000 -0.00009 -0.00009 1.88813 A41 1.88121 -0.00000 0.00000 -0.00001 -0.00001 1.88120 A42 1.89687 -0.00000 0.00000 0.00004 0.00004 1.89691 A43 1.25804 -0.00001 0.00000 -0.00090 -0.00090 1.25714 A44 2.08398 0.00004 0.00000 -0.00022 -0.00022 2.08376 A45 1.95797 0.00000 0.00000 0.00013 0.00013 1.95810 A46 1.89079 -0.00000 0.00000 0.00005 0.00005 1.89083 A47 1.94161 0.00000 0.00000 -0.00015 -0.00015 1.94146 A48 1.88559 0.00000 0.00000 0.00007 0.00007 1.88566 A49 1.89462 -0.00000 0.00000 -0.00002 -0.00002 1.89460 A50 1.89138 -0.00000 0.00000 -0.00007 -0.00007 1.89131 A51 1.97070 -0.00000 0.00000 -0.00006 -0.00006 1.97064 A52 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A53 1.91609 0.00000 0.00000 0.00006 0.00006 1.91615 A54 1.88136 -0.00000 0.00000 0.00001 0.00001 1.88137 A55 1.88794 -0.00000 0.00000 -0.00003 -0.00003 1.88792 A56 1.87809 0.00000 0.00000 0.00002 0.00002 1.87811 A57 1.91657 -0.00000 0.00000 -0.00003 -0.00003 1.91654 A58 1.97128 0.00000 0.00000 -0.00002 -0.00002 1.97126 A59 1.91584 0.00000 0.00000 0.00012 0.00012 1.91597 A60 1.88928 0.00000 0.00000 -0.00001 -0.00001 1.88927 A61 1.87934 -0.00000 0.00000 -0.00005 -0.00005 1.87929 A62 1.88903 0.00000 0.00000 -0.00002 -0.00002 1.88900 A63 1.91501 -0.00000 0.00000 -0.00009 -0.00009 1.91492 A64 1.92451 0.00000 0.00000 0.00001 0.00001 1.92452 A65 1.97382 0.00000 0.00000 0.00007 0.00007 1.97390 A66 1.87806 0.00000 0.00000 -0.00004 -0.00004 1.87802 A67 1.88824 0.00000 0.00000 0.00003 0.00003 1.88828 A68 1.88130 -0.00000 0.00000 0.00002 0.00002 1.88132 A69 0.74723 -0.00002 0.00000 -0.00036 -0.00036 0.74687 A70 2.89259 -0.00000 0.00000 0.00051 0.00051 2.89310 A71 2.93468 -0.00003 0.00000 -0.00020 -0.00020 2.93448 D1 3.13008 -0.00000 0.00000 -0.00225 -0.00225 3.12783 D2 -1.02246 -0.00000 0.00000 -0.00228 -0.00228 -1.02474 D3 0.99472 -0.00000 0.00000 -0.00230 -0.00230 0.99241 D4 -1.03255 -0.00000 0.00000 -0.00229 -0.00229 -1.03484 D5 1.09810 -0.00000 0.00000 -0.00232 -0.00232 1.09578 D6 3.11528 -0.00000 0.00000 -0.00235 -0.00235 3.11293 D7 1.00129 -0.00000 0.00000 -0.00225 -0.00225 0.99903 D8 3.13193 -0.00000 0.00000 -0.00228 -0.00228 3.12966 D9 -1.13407 -0.00000 0.00000 -0.00231 -0.00231 -1.13638 D10 -1.07918 0.00000 0.00000 -0.00133 -0.00133 -1.08051 D11 0.94666 0.00000 0.00000 -0.00132 -0.00132 0.94533 D12 3.07358 0.00000 0.00000 -0.00125 -0.00125 3.07233 D13 3.05869 -0.00000 0.00000 -0.00125 -0.00125 3.05744 D14 -1.19866 -0.00000 0.00000 -0.00124 -0.00124 -1.19990 D15 0.92827 0.00000 0.00000 -0.00116 -0.00116 0.92710 D16 1.04891 0.00000 0.00000 -0.00132 -0.00132 1.04760 D17 3.07475 0.00000 0.00000 -0.00131 -0.00131 3.07344 D18 -1.08151 0.00001 0.00000 -0.00123 -0.00123 -1.08274 D19 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D20 -1.04987 -0.00000 0.00000 -0.00001 -0.00001 -1.04988 D21 1.03669 -0.00000 0.00000 0.00001 0.00001 1.03670 D22 1.00544 -0.00000 0.00000 0.00004 0.00004 1.00548 D23 3.10351 0.00000 0.00000 0.00004 0.00004 3.10355 D24 -1.09311 -0.00000 0.00000 0.00005 0.00005 -1.09306 D25 -1.01191 -0.00000 0.00000 0.00004 0.00004 -1.01186 D26 1.08616 0.00000 0.00000 0.00004 0.00004 1.08620 D27 -3.11046 -0.00000 0.00000 0.00006 0.00006 -3.11041 D28 3.13362 -0.00001 0.00000 -0.00045 -0.00045 3.13317 D29 0.87020 -0.00001 0.00000 -0.00039 -0.00039 0.86981 D30 -1.03837 0.00000 0.00000 -0.00033 -0.00033 -1.03870 D31 0.99620 -0.00001 0.00000 -0.00034 -0.00034 0.99586 D32 -1.26723 -0.00000 0.00000 -0.00027 -0.00027 -1.26750 D33 3.10739 0.00001 0.00000 -0.00022 -0.00022 3.10717 D34 -1.03644 -0.00001 0.00000 -0.00037 -0.00037 -1.03681 D35 2.98332 -0.00000 0.00000 -0.00030 -0.00030 2.98302 D36 1.07475 0.00001 0.00000 -0.00025 -0.00025 1.07450 D37 -2.96599 0.00001 0.00000 0.00015 0.00015 -2.96584 D38 0.83965 0.00001 0.00000 0.00015 0.00015 0.83980 D39 -1.19202 -0.00001 0.00000 -0.00003 -0.00003 -1.19205 D40 -0.70127 0.00000 0.00000 0.00005 0.00005 -0.70121 D41 3.10437 0.00000 0.00000 0.00005 0.00005 3.10442 D42 1.07270 -0.00001 0.00000 -0.00013 -0.00013 1.07257 D43 1.21341 -0.00000 0.00000 -0.00017 -0.00017 1.21324 D44 -1.26414 -0.00000 0.00000 -0.00017 -0.00017 -1.26431 D45 2.98737 -0.00002 0.00000 -0.00035 -0.00035 2.98702 D46 -1.65690 -0.00001 0.00000 0.00114 0.00114 -1.65576 D47 0.63963 0.00001 0.00000 0.00149 0.00149 0.64112 D48 2.66202 -0.00001 0.00000 0.00119 0.00119 2.66321 D49 1.13202 0.00001 0.00000 0.00131 0.00131 1.13333 D50 -3.07430 0.00000 0.00000 0.00112 0.00112 -3.07318 D51 -0.94198 0.00000 0.00000 0.00128 0.00128 -0.94069 D52 -1.35098 0.00000 0.00000 0.00129 0.00129 -1.34970 D53 0.72588 -0.00000 0.00000 0.00110 0.00110 0.72698 D54 2.85821 -0.00000 0.00000 0.00126 0.00126 2.85947 D55 -3.03710 0.00000 0.00000 0.00141 0.00141 -3.03569 D56 -0.96023 -0.00000 0.00000 0.00122 0.00122 -0.95901 D57 1.17209 -0.00000 0.00000 0.00138 0.00138 1.17348 D58 1.80152 -0.00000 0.00000 -0.00010 -0.00010 1.80143 D59 -2.44111 -0.00000 0.00000 -0.00015 -0.00015 -2.44126 D60 -0.44455 -0.00001 0.00000 -0.00022 -0.00022 -0.44476 D61 -0.78915 -0.00000 0.00000 -0.00052 -0.00052 -0.78967 D62 -2.86897 -0.00001 0.00000 -0.00049 -0.00049 -2.86946 D63 1.37162 -0.00001 0.00000 -0.00039 -0.00039 1.37123 D64 0.66002 -0.00003 0.00000 0.00055 0.00055 0.66057 D65 1.00614 -0.00001 0.00000 -0.00123 -0.00123 1.00491 D66 3.08602 -0.00000 0.00000 -0.00104 -0.00104 3.08498 D67 -1.11999 -0.00001 0.00000 -0.00118 -0.00118 -1.12117 D68 3.08807 -0.00000 0.00000 0.00006 0.00006 3.08813 D69 -1.08779 -0.00000 0.00000 0.00003 0.00003 -1.08776 D70 0.97994 0.00000 0.00000 0.00009 0.00009 0.98003 D71 1.00514 -0.00000 0.00000 -0.00012 -0.00012 1.00502 D72 3.11247 -0.00000 0.00000 -0.00015 -0.00015 3.11232 D73 -1.10298 0.00000 0.00000 -0.00009 -0.00009 -1.10307 D74 -1.04237 0.00000 0.00000 -0.00007 -0.00007 -1.04243 D75 1.06496 0.00000 0.00000 -0.00010 -0.00010 1.06487 D76 3.13269 0.00001 0.00000 -0.00004 -0.00004 3.13266 D77 1.01876 -0.00000 0.00000 -0.00055 -0.00055 1.01822 D78 3.12932 -0.00000 0.00000 -0.00059 -0.00059 3.12874 D79 -1.04413 -0.00000 0.00000 -0.00054 -0.00054 -1.04468 D80 -3.13947 0.00000 0.00000 -0.00032 -0.00032 -3.13980 D81 -1.02891 0.00000 0.00000 -0.00037 -0.00037 -1.02928 D82 1.08082 0.00000 0.00000 -0.00032 -0.00032 1.08050 D83 -1.08987 -0.00000 0.00000 -0.00035 -0.00035 -1.09022 D84 1.02069 -0.00000 0.00000 -0.00039 -0.00039 1.02030 D85 3.13042 -0.00000 0.00000 -0.00035 -0.00035 3.13007 D86 -0.97311 0.00000 0.00000 0.00059 0.00059 -0.97252 D87 1.09250 0.00001 0.00000 0.00049 0.00049 1.09299 D88 -3.08296 0.00001 0.00000 0.00056 0.00056 -3.08240 D89 -3.13566 0.00000 0.00000 0.00055 0.00055 -3.13511 D90 -1.07005 0.00000 0.00000 0.00044 0.00044 -1.06960 D91 1.03768 0.00000 0.00000 0.00052 0.00052 1.03820 D92 1.10372 0.00000 0.00000 0.00051 0.00051 1.10423 D93 -3.11386 0.00000 0.00000 0.00041 0.00041 -3.11345 D94 -1.00613 0.00000 0.00000 0.00049 0.00049 -1.00564 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007924 0.001800 NO RMS Displacement 0.001515 0.001200 NO Predicted change in Energy=-6.897012D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225599 -0.100388 -0.231600 2 6 0 0.633389 -0.149559 1.245568 3 6 0 2.150918 -0.201250 1.453902 4 1 0 2.411632 -0.229194 2.518771 5 1 0 2.584889 -1.091378 0.981074 6 1 0 2.639661 0.676675 1.013152 7 1 0 0.225169 0.730904 1.763216 8 1 0 0.169165 -1.024226 1.724766 9 6 0 -1.293019 -0.067799 -0.449390 10 1 0 -1.752577 -0.984893 -0.046832 11 1 0 -1.712955 0.768237 0.128431 12 6 0 -1.662974 0.078808 -1.926938 13 6 0 -3.057744 0.113828 -2.289243 14 1 0 -3.247960 0.046022 -3.357975 15 6 0 -4.028254 1.007131 -1.559012 16 1 0 -3.745483 2.053673 -1.748261 17 1 0 -5.051461 0.861470 -1.911833 18 1 0 -4.004068 0.844977 -0.478512 19 1 0 -1.121176 -0.653433 -2.539971 20 1 0 0.656308 0.783211 -0.720085 21 1 0 0.645882 -0.976547 -0.750105 22 1 0 -1.149540 1.153660 -2.317180 23 8 0 -0.156361 2.158408 -2.708836 24 6 0 -0.526120 3.491934 -2.770118 25 6 0 -1.081695 4.009024 -1.416256 26 1 0 -1.328847 5.080219 -1.436127 27 1 0 -1.991246 3.460036 -1.141299 28 1 0 -0.341523 3.843305 -0.623384 29 6 0 0.729524 4.330732 -3.126015 30 1 0 1.145929 3.989503 -4.082136 31 1 0 0.517433 5.406616 -3.207226 32 1 0 1.500337 4.189748 -2.357571 33 6 0 -1.599376 3.728211 -3.867201 34 1 0 -1.228177 3.362710 -4.833102 35 1 0 -2.514388 3.169997 -3.630461 36 1 0 -1.872230 4.787168 -3.982754 37 35 0 -4.051858 -2.013135 -1.903061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533211 0.000000 3 C 2.560847 1.532634 0.000000 4 H 3.515660 2.188500 1.096676 0.000000 5 H 2.831764 2.182964 1.097372 1.771409 0.000000 6 H 2.825054 2.182156 1.097216 1.771859 1.769192 7 H 2.161096 1.099917 2.161735 2.504650 3.082327 8 H 2.164261 1.100081 2.162869 2.508222 2.528500 9 C 1.534502 2.567220 3.937135 4.749786 4.258182 10 H 2.174781 2.839176 4.254830 4.949145 4.458873 11 H 2.154559 2.756026 4.198368 4.870402 4.759899 12 C 2.544208 3.923039 5.104339 6.038345 5.279224 13 C 3.880738 5.117493 6.421882 7.290318 6.632255 14 H 4.675604 6.024594 7.236241 8.163508 7.358203 15 C 4.591720 5.561881 6.979971 7.721978 7.388466 16 H 4.765474 5.743846 7.078564 7.831291 7.577218 17 H 5.621007 6.580949 8.020711 8.747431 8.396211 18 H 4.341056 5.046540 6.535493 7.162315 7.020984 19 H 2.729146 4.202701 5.182865 6.184786 5.130738 20 H 1.097668 2.175862 2.815891 3.820512 3.182365 21 H 1.101426 2.160273 2.779184 3.789717 2.601906 22 H 2.795227 4.191705 5.191326 6.162844 5.464855 23 O 3.374130 4.646260 5.312241 6.294689 5.629476 24 C 4.462503 5.543525 6.216790 7.102783 6.690034 25 C 4.472102 5.226914 6.034401 6.756497 6.723476 26 H 5.541289 6.196163 6.953772 7.604095 7.697324 27 H 4.291687 5.061129 6.107177 6.811158 6.794178 28 H 4.003479 4.515130 5.185152 5.834231 5.957287 29 C 5.316616 6.260431 6.598095 7.448894 7.050520 30 H 5.692174 6.766015 7.015706 7.935451 7.315877 31 H 6.266308 7.121229 7.472787 8.254537 8.002509 32 H 4.954793 5.706469 5.850764 6.643509 6.341379 33 C 5.586260 6.794317 7.603913 8.516447 8.015128 34 H 5.939726 7.263036 7.977876 8.955446 8.257301 35 H 5.454834 6.686076 7.679918 8.580981 8.088770 36 H 6.508476 7.614772 8.404003 9.262030 8.891727 37 Br 4.974839 5.944605 7.281934 8.031920 7.294812 6 7 8 9 10 6 H 0.000000 7 H 2.528895 0.000000 8 H 3.082663 1.756444 0.000000 9 C 4.261367 2.799723 2.789209 0.000000 10 H 4.814160 3.183035 2.614039 1.101956 0.000000 11 H 4.442565 2.535792 3.050178 1.099627 1.762314 12 C 5.245402 4.196135 4.231827 1.530199 2.162010 13 C 6.609314 5.251735 5.274503 2.555837 2.817633 14 H 7.359929 6.225615 6.217430 3.506368 3.776589 15 C 7.154461 5.404174 5.703326 3.141376 3.381353 16 H 7.091657 5.463173 6.071231 3.493178 4.012408 17 H 8.230616 6.431629 6.635935 4.138619 4.215438 18 H 6.811206 4.787985 5.075848 2.860733 2.933255 19 H 5.342075 4.716614 4.471068 2.177849 2.593120 20 H 2.636124 2.520991 3.079193 2.144148 3.063036 21 H 3.133269 3.067437 2.520818 2.162311 2.499454 22 H 5.067215 4.326451 4.776976 2.236334 3.176719 23 O 4.885332 4.709839 5.467353 3.369434 4.417523 24 C 5.679875 5.360861 6.409610 4.318057 5.381678 25 C 5.554733 4.750053 6.063355 4.195232 5.221552 26 H 6.413986 5.618478 7.035590 5.241853 6.236607 27 H 5.816705 4.560358 5.743719 3.662224 4.583908 28 H 4.646854 3.962832 5.428395 4.028940 5.063100 29 C 5.842385 6.092431 7.247045 5.531915 6.625561 30 H 6.258437 6.755324 7.733800 5.967161 7.030621 31 H 6.684892 6.830299 8.111816 6.391605 7.482808 32 H 5.000151 5.529063 6.754481 5.437895 6.534361 33 C 7.148367 6.634335 7.548740 5.117126 6.068940 34 H 7.506906 7.249139 8.012703 5.566824 6.487297 35 H 7.371840 6.522737 7.312415 4.700455 5.539482 36 H 7.887483 7.339518 8.397343 6.032483 6.987309 37 Br 7.779190 6.266123 5.652973 3.675416 3.128827 11 12 13 14 15 11 H 0.000000 12 C 2.168491 0.000000 13 C 2.842860 1.441484 0.000000 14 H 3.877223 2.135679 1.087643 0.000000 15 C 2.874916 2.567431 1.507686 2.183772 0.000000 16 H 3.050490 2.875563 2.128061 2.620948 1.100466 17 H 3.913692 3.477734 2.162479 2.451306 1.092086 18 H 2.371385 2.857565 2.169990 3.082424 1.092867 19 H 3.080863 1.097967 2.098059 2.383606 3.488675 20 H 2.516667 2.707720 4.087115 4.769195 4.764353 21 H 3.062713 2.798129 4.156286 4.796732 5.141678 22 H 2.539095 1.253480 2.173310 2.591039 2.980484 23 O 3.522165 2.684396 3.574127 3.800202 4.199892 24 C 4.150746 3.694972 4.248760 4.430383 4.461611 25 C 3.645168 4.005656 4.454147 4.916133 4.208795 26 H 4.603104 5.036531 5.327469 5.720108 4.887939 27 H 2.989221 3.486788 3.694902 4.260102 3.215685 28 H 3.449942 4.197252 4.905297 5.508605 4.744604 29 C 5.408188 5.024011 5.729386 5.850891 6.011512 30 H 6.023176 5.275258 5.992177 5.948252 6.483276 31 H 6.133172 5.897359 6.452766 6.552623 6.537228 32 H 5.311515 5.204979 6.115054 6.381034 6.429002 33 C 4.973873 4.133619 4.204825 4.066406 4.316418 34 H 5.619885 4.406682 4.513731 4.154027 4.910076 35 H 4.532109 3.630750 3.381459 3.220496 3.355694 36 H 5.751436 5.141869 5.110140 4.976087 4.981129 37 Br 4.163347 3.175463 2.379364 2.646347 3.039890 16 17 18 19 20 16 H 0.000000 17 H 1.775861 0.000000 18 H 1.772025 1.775306 0.000000 19 H 3.852560 4.258712 3.847845 0.000000 20 H 4.695422 5.831382 4.667042 2.921537 0.000000 21 H 5.427950 6.098167 5.001375 2.535846 1.760045 22 H 2.805818 3.933786 3.409446 1.820996 2.439064 23 O 3.716917 5.126331 4.637273 2.977554 2.550829 24 C 3.671116 5.304216 4.934973 4.194177 3.596936 25 C 3.321053 5.090357 4.408041 4.796123 3.729769 26 H 3.885556 5.646415 5.100109 5.842633 4.787257 27 H 2.328864 4.087931 3.365898 4.431019 3.788450 28 H 4.006879 5.721447 4.735525 4.949931 3.220123 29 C 5.206620 6.850533 6.447221 5.348872 4.287047 30 H 5.755026 7.273407 7.028273 5.392114 4.671555 31 H 5.616339 7.304038 6.978424 6.313039 5.251765 32 H 5.696728 7.362212 6.709458 5.510172 3.872756 33 C 3.449603 4.894748 5.057548 4.603153 4.864717 34 H 4.191259 5.422870 5.745172 4.625938 5.207880 35 H 2.510867 3.836628 4.190423 4.212935 4.921418 36 H 3.996753 5.459609 5.689052 5.678542 5.750668 37 Br 4.081269 3.043458 3.193811 3.292923 5.602304 21 22 23 24 25 21 H 0.000000 22 H 3.196411 0.000000 23 O 3.782613 1.466054 0.000000 24 C 5.041960 2.461976 1.385196 0.000000 25 C 5.318289 2.994890 2.439628 1.552092 0.000000 26 H 6.407386 4.028184 3.395805 2.224085 1.099517 27 H 5.175978 2.722230 2.741936 2.191042 1.097394 28 H 4.921585 3.279638 2.687429 2.183118 1.097252 29 C 5.815424 3.778740 2.382818 1.551414 2.511431 30 H 6.001177 4.052931 2.633405 2.182822 3.474134 31 H 6.840958 4.653881 3.354586 2.223977 2.778137 32 H 5.477649 4.030050 2.644688 2.182582 2.754201 33 C 6.073896 3.038622 2.426599 1.552835 2.520710 34 H 6.245968 3.349022 2.666766 2.182999 3.480519 35 H 5.956306 2.766429 2.726352 2.190216 2.767541 36 H 7.071868 4.061871 3.387839 2.227135 2.795955 37 Br 4.946977 4.315500 5.764194 6.594573 6.732403 26 27 28 29 30 26 H 0.000000 27 H 1.775018 0.000000 28 H 1.779133 1.771078 0.000000 29 C 2.766648 3.478476 2.765482 0.000000 30 H 3.783588 4.332519 3.767871 1.097268 0.000000 31 H 2.579162 3.788232 3.139743 1.099592 1.780080 32 H 3.105846 3.768680 2.553405 1.097514 1.771956 33 C 2.794858 2.766951 3.481061 2.517173 2.766074 34 H 3.807809 3.771095 4.328840 2.771968 2.567722 35 H 3.141586 2.560025 3.770571 3.482059 3.778031 36 H 2.620392 3.138361 3.810421 2.776951 3.123368 37 Br 7.612390 5.897627 7.049968 8.037529 8.233894 31 32 33 34 35 31 H 0.000000 32 H 1.780107 0.000000 33 C 2.780915 3.478536 0.000000 34 H 3.141366 3.775849 1.097427 0.000000 35 H 3.791244 4.333377 1.097678 1.771390 0.000000 36 H 2.587595 3.791087 1.099633 1.779600 1.775309 37 Br 8.810900 8.337218 6.544888 6.742256 5.675612 36 37 36 H 0.000000 37 Br 7.437743 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551067 2.330126 -0.313596 2 6 0 -0.704690 3.599481 0.532497 3 6 0 -1.613312 4.651604 -0.112803 4 1 0 -1.708873 5.543941 0.517515 5 1 0 -1.219045 4.971450 -1.085673 6 1 0 -2.621222 4.252198 -0.281548 7 1 0 -1.105734 3.329544 1.520482 8 1 0 0.286931 4.038070 0.718253 9 6 0 0.372614 1.279258 0.316630 10 1 0 1.390731 1.686755 0.424755 11 1 0 0.016042 1.063021 1.334116 12 6 0 0.426890 -0.010849 -0.504459 13 6 0 1.264082 -1.089136 -0.041555 14 1 0 1.389111 -1.901027 -0.754414 15 6 0 1.217489 -1.548128 1.393810 16 1 0 0.220222 -1.969815 1.590440 17 1 0 1.960464 -2.323705 1.591604 18 1 0 1.375849 -0.724692 2.094690 19 1 0 0.624601 0.207174 -1.562243 20 1 0 -1.528861 1.861691 -0.484952 21 1 0 -0.161008 2.604646 -1.306387 22 1 0 -0.746843 -0.447423 -0.558914 23 8 0 -2.169187 -0.573848 -0.890986 24 6 0 -2.971078 -1.415055 -0.137257 25 6 0 -2.960541 -1.040781 1.368995 26 1 0 -3.634857 -1.667293 1.970426 27 1 0 -1.949079 -1.144527 1.781857 28 1 0 -3.264172 0.006222 1.493716 29 6 0 -4.429010 -1.291034 -0.652948 30 1 0 -4.470176 -1.551768 -1.717993 31 1 0 -5.131817 -1.941018 -0.111943 32 1 0 -4.772222 -0.253628 -0.550334 33 6 0 -2.525361 -2.895526 -0.281616 34 1 0 -2.519632 -3.178756 -1.341849 35 1 0 -1.505008 -3.024546 0.101959 36 1 0 -3.178233 -3.597099 0.257592 37 35 0 3.555721 -0.476240 -0.226270 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5010555 0.2635396 0.1871962 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.5983583706 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000019 0.000151 Ang= 0.02 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= 20798067. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2630. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 2619 2406. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2630. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2631 2352. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -3080.64350106 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0068 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 -0.000005645 -0.000001667 0.000003937 2 6 0.000003618 -0.000006853 -0.000004465 3 6 0.000001560 -0.000004594 -0.000005296 4 1 0.000003813 -0.000007071 -0.000006981 5 1 0.000001238 -0.000006583 -0.000007997 6 1 0.000002337 -0.000007028 -0.000007191 7 1 0.000001253 -0.000008487 -0.000000675 8 1 0.000004738 -0.000008436 -0.000008049 9 6 0.000008800 0.000009920 -0.000006094 10 1 -0.000001635 0.000000241 -0.000002144 11 1 0.000002857 0.000000475 -0.000003780 12 6 -0.000038768 -0.000021413 0.000017197 13 6 -0.000084993 0.000118098 0.000054612 14 1 -0.000013456 -0.000002769 0.000003039 15 6 0.000112324 -0.000064196 -0.000061672 16 1 0.000001129 -0.000000520 0.000007303 17 1 0.000002346 -0.000009723 0.000002158 18 1 -0.000011349 -0.000005893 -0.000002574 19 1 -0.000002284 0.000011591 -0.000013389 20 1 0.000000601 0.000002002 -0.000000692 21 1 -0.000000083 0.000002577 -0.000013542 22 1 0.000029790 0.000021675 -0.000006097 23 8 -0.000016104 -0.000010079 0.000025498 24 6 0.000000038 -0.000007310 -0.000017284 25 6 -0.000001386 -0.000011081 0.000004300 26 1 0.000002847 0.000000384 0.000006383 27 1 0.000001254 0.000003432 0.000003512 28 1 0.000008929 -0.000002760 0.000004434 29 6 0.000000714 0.000003691 0.000003351 30 1 -0.000003819 0.000003791 0.000000313 31 1 -0.000000652 0.000002724 0.000006088 32 1 0.000000089 -0.000004739 0.000006503 33 6 0.000000351 0.000006917 -0.000002039 34 1 -0.000003446 0.000009187 0.000005318 35 1 -0.000003331 0.000009884 0.000006726 36 1 -0.000000590 0.000005698 0.000007150 37 35 -0.000003083 -0.000021083 0.000002138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118098 RMS 0.000021872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137143 RMS 0.000013398 Search for a saddle point. Step number 114 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 85 86 88 89 90 91 93 94 95 96 97 98 99 100 101 102 105 106 107 108 109 110 111 112 113 114 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 --- -0.02599 0.00155 0.00198 0.00209 0.00238 Eigenvalues --- 0.00314 0.00356 0.00403 0.00466 0.00754 Eigenvalues --- 0.00868 0.01688 0.01821 0.02253 0.02948 Eigenvalues --- 0.03349 0.03446 0.03634 0.03936 0.04019 Eigenvalues --- 0.04046 0.04177 0.04209 0.04462 0.04591 Eigenvalues --- 0.04609 0.04631 0.04718 0.04725 0.04839 Eigenvalues --- 0.04915 0.04922 0.05039 0.05875 0.06183 Eigenvalues --- 0.06424 0.06616 0.07086 0.07166 0.07550 Eigenvalues --- 0.07677 0.07751 0.08017 0.08762 0.09944 Eigenvalues --- 0.10062 0.11209 0.11763 0.11833 0.12027 Eigenvalues --- 0.12309 0.12494 0.12520 0.12794 0.12941 Eigenvalues --- 0.13434 0.13634 0.13679 0.14385 0.14533 Eigenvalues --- 0.14619 0.14830 0.16137 0.16543 0.17256 Eigenvalues --- 0.17795 0.18535 0.19130 0.20353 0.22218 Eigenvalues --- 0.23097 0.24383 0.24757 0.25829 0.27955 Eigenvalues --- 0.28489 0.29630 0.31466 0.31955 0.32302 Eigenvalues --- 0.32338 0.32489 0.32700 0.32794 0.32908 Eigenvalues --- 0.33042 0.33063 0.33240 0.33289 0.33333 Eigenvalues --- 0.33459 0.33593 0.33648 0.33722 0.33920 Eigenvalues --- 0.33985 0.34084 0.34144 0.34330 0.34431 Eigenvalues --- 0.34485 0.37867 0.43159 0.54823 1.16413 Eigenvectors required to have negative eigenvalues: R24 R16 R19 R23 D38 1 -0.71535 0.39575 0.33422 0.18621 -0.10437 R14 A71 R18 D53 A36 1 -0.10385 -0.09539 0.09534 -0.08503 -0.08359 RFO step: Lambda0=1.612177398D-08 Lambda=-1.31194701D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098950 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89735 0.00000 0.00000 -0.00000 -0.00000 2.89734 R2 2.89979 -0.00000 0.00000 -0.00001 -0.00001 2.89978 R3 2.07429 0.00000 0.00000 -0.00001 -0.00001 2.07429 R4 2.08139 0.00000 0.00000 0.00001 0.00001 2.08140 R5 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 R6 2.07854 -0.00000 0.00000 0.00000 0.00000 2.07855 R7 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 R8 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 R9 2.07373 0.00000 0.00000 0.00000 0.00000 2.07373 R10 2.07344 -0.00000 0.00000 -0.00000 -0.00000 2.07344 R11 2.08239 -0.00000 0.00000 0.00000 0.00000 2.08240 R12 2.07799 -0.00000 0.00000 0.00000 0.00000 2.07800 R13 2.89166 -0.00000 0.00000 0.00001 0.00001 2.89167 R14 2.72401 -0.00001 0.00000 0.00009 0.00009 2.72409 R15 2.07486 -0.00000 0.00000 0.00001 0.00001 2.07486 R16 2.36873 0.00001 0.00000 -0.00027 -0.00027 2.36847 R17 2.05535 -0.00000 0.00000 0.00001 0.00001 2.05535 R18 2.84911 -0.00014 0.00000 -0.00018 -0.00018 2.84893 R19 4.49635 0.00003 0.00000 -0.00049 -0.00049 4.49585 R20 2.07958 -0.00000 0.00000 0.00001 0.00001 2.07959 R21 2.06374 -0.00000 0.00000 0.00001 0.00001 2.06375 R22 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 R23 6.03543 -0.00001 0.00000 -0.00047 -0.00047 6.03496 R24 2.77044 -0.00003 0.00000 0.00027 0.00027 2.77072 R25 2.61764 -0.00001 0.00000 -0.00007 -0.00007 2.61757 R26 2.93303 -0.00001 0.00000 0.00001 0.00001 2.93304 R27 2.93175 -0.00000 0.00000 0.00001 0.00001 2.93176 R28 2.93443 0.00000 0.00000 0.00002 0.00002 2.93445 R29 2.07779 -0.00000 0.00000 0.00001 0.00001 2.07779 R30 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 R31 2.07351 0.00001 0.00000 0.00002 0.00002 2.07353 R32 2.07354 0.00000 0.00000 0.00000 0.00000 2.07354 R33 2.07793 0.00000 0.00000 0.00001 0.00001 2.07793 R34 2.07400 0.00000 0.00000 0.00001 0.00001 2.07401 R35 2.07384 -0.00000 0.00000 -0.00000 -0.00000 2.07383 R36 2.07431 -0.00000 0.00000 0.00001 0.00001 2.07432 R37 2.07800 0.00000 0.00000 0.00000 0.00000 2.07801 A1 1.98301 0.00001 0.00000 0.00004 0.00004 1.98305 A2 1.92859 -0.00000 0.00000 0.00003 0.00003 1.92862 A3 1.90345 -0.00000 0.00000 -0.00001 -0.00001 1.90344 A4 1.88396 -0.00001 0.00000 -0.00003 -0.00003 1.88393 A5 1.90468 -0.00000 0.00000 -0.00000 -0.00000 1.90467 A6 1.85575 0.00000 0.00000 -0.00004 -0.00004 1.85572 A7 1.97729 -0.00000 0.00000 -0.00003 -0.00003 1.97726 A8 1.90608 0.00000 0.00000 0.00003 0.00003 1.90611 A9 1.91022 0.00000 0.00000 0.00001 0.00001 1.91023 A10 1.90763 -0.00000 0.00000 -0.00000 -0.00000 1.90763 A11 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90901 A12 1.84921 -0.00000 0.00000 0.00000 0.00000 1.84922 A13 1.94791 0.00000 0.00000 0.00001 0.00001 1.94792 A14 1.93944 -0.00000 0.00000 0.00000 0.00000 1.93945 A15 1.93848 -0.00000 0.00000 -0.00001 -0.00001 1.93847 A16 1.87936 -0.00000 0.00000 -0.00000 -0.00000 1.87936 A17 1.88025 -0.00000 0.00000 0.00001 0.00001 1.88026 A18 1.87527 -0.00000 0.00000 -0.00001 -0.00001 1.87526 A19 1.92112 0.00001 0.00000 0.00003 0.00003 1.92115 A20 1.89600 -0.00000 0.00000 -0.00004 -0.00004 1.89597 A21 1.95881 -0.00000 0.00000 0.00005 0.00005 1.95886 A22 1.85618 -0.00000 0.00000 0.00000 0.00000 1.85618 A23 1.90885 -0.00000 0.00000 -0.00003 -0.00003 1.90882 A24 1.92007 0.00000 0.00000 -0.00002 -0.00002 1.92006 A25 2.07026 -0.00000 0.00000 -0.00003 -0.00003 2.07023 A26 1.93470 0.00001 0.00000 -0.00001 -0.00001 1.93469 A27 1.85849 -0.00003 0.00000 -0.00012 -0.00012 1.85837 A28 1.93193 -0.00001 0.00000 -0.00010 -0.00010 1.93183 A29 1.87261 0.00004 0.00000 0.00023 0.00023 1.87284 A30 1.76799 -0.00001 0.00000 0.00006 0.00006 1.76805 A31 1.99839 0.00001 0.00000 -0.00004 -0.00004 1.99835 A32 2.11240 0.00000 0.00000 -0.00002 -0.00002 2.11238 A33 1.91958 -0.00002 0.00000 -0.00010 -0.00010 1.91948 A34 1.98262 -0.00001 0.00000 -0.00004 -0.00004 1.98258 A35 1.60149 -0.00000 0.00000 0.00010 0.00010 1.60158 A36 1.75391 0.00002 0.00000 0.00015 0.00015 1.75406 A37 1.89101 -0.00000 0.00000 0.00005 0.00005 1.89106 A38 1.94723 -0.00001 0.00000 -0.00002 -0.00002 1.94721 A39 1.95703 0.00001 0.00000 0.00001 0.00001 1.95704 A40 1.88813 0.00001 0.00000 0.00004 0.00004 1.88817 A41 1.88120 -0.00000 0.00000 -0.00001 -0.00001 1.88119 A42 1.89691 -0.00000 0.00000 -0.00006 -0.00006 1.89684 A43 1.25714 -0.00000 0.00000 0.00011 0.00011 1.25725 A44 2.08376 0.00004 0.00000 0.00015 0.00015 2.08390 A45 1.95810 -0.00001 0.00000 -0.00009 -0.00009 1.95800 A46 1.89083 -0.00000 0.00000 -0.00001 -0.00001 1.89082 A47 1.94146 0.00002 0.00000 0.00011 0.00011 1.94157 A48 1.88566 0.00000 0.00000 -0.00005 -0.00005 1.88561 A49 1.89460 0.00000 0.00000 0.00002 0.00002 1.89462 A50 1.89131 -0.00000 0.00000 0.00003 0.00003 1.89134 A51 1.97064 -0.00000 0.00000 0.00004 0.00004 1.97067 A52 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92684 A53 1.91615 -0.00001 0.00000 -0.00003 -0.00003 1.91611 A54 1.88137 -0.00000 0.00000 -0.00001 -0.00001 1.88136 A55 1.88792 0.00000 0.00000 -0.00000 -0.00000 1.88791 A56 1.87811 0.00000 0.00000 0.00001 0.00001 1.87812 A57 1.91654 -0.00000 0.00000 0.00000 0.00000 1.91655 A58 1.97126 0.00000 0.00000 0.00003 0.00003 1.97129 A59 1.91597 -0.00001 0.00000 -0.00009 -0.00009 1.91588 A60 1.88927 0.00000 0.00000 0.00001 0.00001 1.88928 A61 1.87929 0.00000 0.00000 0.00003 0.00003 1.87932 A62 1.88900 0.00000 0.00000 0.00002 0.00002 1.88903 A63 1.91492 0.00000 0.00000 0.00003 0.00003 1.91495 A64 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A65 1.97390 -0.00000 0.00000 -0.00004 -0.00004 1.97386 A66 1.87802 0.00000 0.00000 0.00004 0.00004 1.87805 A67 1.88828 -0.00000 0.00000 0.00001 0.00001 1.88828 A68 1.88132 -0.00000 0.00000 -0.00004 -0.00004 1.88128 A69 0.74687 -0.00002 0.00000 0.00004 0.00004 0.74691 A70 2.89310 -0.00005 0.00000 -0.00036 -0.00036 2.89274 A71 2.93448 -0.00004 0.00000 0.00021 0.00021 2.93469 D1 3.12783 0.00000 0.00000 0.00113 0.00113 3.12895 D2 -1.02474 0.00000 0.00000 0.00112 0.00112 -1.02361 D3 0.99241 0.00000 0.00000 0.00115 0.00115 0.99356 D4 -1.03484 0.00000 0.00000 0.00115 0.00115 -1.03369 D5 1.09578 0.00000 0.00000 0.00114 0.00114 1.09693 D6 3.11293 0.00000 0.00000 0.00117 0.00117 3.11410 D7 0.99903 0.00000 0.00000 0.00111 0.00111 1.00015 D8 3.12966 0.00000 0.00000 0.00111 0.00111 3.13076 D9 -1.13638 0.00000 0.00000 0.00113 0.00113 -1.13525 D10 -1.08051 0.00000 0.00000 0.00092 0.00092 -1.07959 D11 0.94533 0.00000 0.00000 0.00092 0.00092 0.94625 D12 3.07233 0.00000 0.00000 0.00090 0.00090 3.07323 D13 3.05744 0.00000 0.00000 0.00087 0.00087 3.05831 D14 -1.19990 0.00000 0.00000 0.00087 0.00087 -1.19903 D15 0.92710 0.00000 0.00000 0.00085 0.00085 0.92796 D16 1.04760 0.00001 0.00000 0.00093 0.00093 1.04853 D17 3.07344 0.00001 0.00000 0.00093 0.00093 3.07437 D18 -1.08274 0.00001 0.00000 0.00091 0.00091 -1.08183 D19 3.13524 -0.00000 0.00000 0.00014 0.00014 3.13538 D20 -1.04988 -0.00000 0.00000 0.00014 0.00014 -1.04973 D21 1.03670 -0.00000 0.00000 0.00013 0.00013 1.03683 D22 1.00548 -0.00000 0.00000 0.00013 0.00013 1.00561 D23 3.10355 -0.00000 0.00000 0.00013 0.00013 3.10368 D24 -1.09306 -0.00000 0.00000 0.00012 0.00012 -1.09294 D25 -1.01186 -0.00000 0.00000 0.00012 0.00012 -1.01174 D26 1.08620 -0.00000 0.00000 0.00013 0.00013 1.08633 D27 -3.11041 -0.00000 0.00000 0.00011 0.00011 -3.11029 D28 3.13317 -0.00000 0.00000 0.00029 0.00029 3.13346 D29 0.86981 -0.00000 0.00000 0.00048 0.00048 0.87029 D30 -1.03870 0.00002 0.00000 0.00048 0.00048 -1.03823 D31 0.99586 -0.00001 0.00000 0.00024 0.00024 0.99611 D32 -1.26750 -0.00000 0.00000 0.00043 0.00043 -1.26707 D33 3.10717 0.00002 0.00000 0.00043 0.00043 3.10760 D34 -1.03681 -0.00001 0.00000 0.00027 0.00027 -1.03654 D35 2.98302 -0.00000 0.00000 0.00046 0.00046 2.98348 D36 1.07450 0.00002 0.00000 0.00045 0.00045 1.07496 D37 -2.96584 -0.00000 0.00000 0.00004 0.00004 -2.96580 D38 0.83980 -0.00000 0.00000 0.00020 0.00020 0.84000 D39 -1.19205 -0.00002 0.00000 0.00009 0.00009 -1.19196 D40 -0.70121 0.00001 0.00000 -0.00011 -0.00011 -0.70132 D41 3.10442 0.00000 0.00000 0.00005 0.00005 3.10447 D42 1.07257 -0.00001 0.00000 -0.00006 -0.00006 1.07251 D43 1.21324 0.00001 0.00000 0.00003 0.00003 1.21327 D44 -1.26431 0.00000 0.00000 0.00019 0.00019 -1.26412 D45 2.98702 -0.00001 0.00000 0.00008 0.00008 2.98710 D46 -1.65576 -0.00000 0.00000 -0.00072 -0.00072 -1.65648 D47 0.64112 0.00001 0.00000 -0.00080 -0.00080 0.64031 D48 2.66321 0.00000 0.00000 -0.00069 -0.00069 2.66252 D49 1.13333 0.00001 0.00000 -0.00027 -0.00027 1.13306 D50 -3.07318 0.00001 0.00000 -0.00020 -0.00020 -3.07338 D51 -0.94069 0.00000 0.00000 -0.00029 -0.00029 -0.94098 D52 -1.34970 -0.00000 0.00000 -0.00011 -0.00011 -1.34981 D53 0.72698 -0.00000 0.00000 -0.00004 -0.00004 0.72694 D54 2.85947 -0.00000 0.00000 -0.00013 -0.00013 2.85934 D55 -3.03569 -0.00000 0.00000 -0.00028 -0.00028 -3.03597 D56 -0.95901 -0.00000 0.00000 -0.00021 -0.00021 -0.95922 D57 1.17348 -0.00001 0.00000 -0.00030 -0.00030 1.17317 D58 1.80143 -0.00000 0.00000 0.00007 0.00007 1.80149 D59 -2.44126 -0.00000 0.00000 0.00005 0.00005 -2.44122 D60 -0.44476 -0.00001 0.00000 0.00004 0.00004 -0.44472 D61 -0.78967 -0.00000 0.00000 0.00022 0.00022 -0.78944 D62 -2.86946 -0.00000 0.00000 0.00016 0.00016 -2.86929 D63 1.37123 -0.00001 0.00000 0.00016 0.00016 1.37138 D64 0.66057 -0.00003 0.00000 -0.00017 -0.00017 0.66040 D65 1.00491 0.00000 0.00000 0.00057 0.00057 1.00549 D66 3.08498 -0.00001 0.00000 0.00045 0.00045 3.08543 D67 -1.12117 -0.00000 0.00000 0.00054 0.00054 -1.12063 D68 3.08813 -0.00001 0.00000 0.00011 0.00011 3.08823 D69 -1.08776 -0.00001 0.00000 0.00011 0.00011 -1.08765 D70 0.98003 -0.00001 0.00000 0.00011 0.00011 0.98014 D71 1.00502 0.00000 0.00000 0.00021 0.00021 1.00523 D72 3.11232 0.00000 0.00000 0.00022 0.00022 3.11254 D73 -1.10307 0.00000 0.00000 0.00021 0.00021 -1.10286 D74 -1.04243 0.00000 0.00000 0.00019 0.00019 -1.04224 D75 1.06487 0.00000 0.00000 0.00020 0.00020 1.06507 D76 3.13266 0.00001 0.00000 0.00019 0.00019 3.13285 D77 1.01822 0.00001 0.00000 0.00024 0.00024 1.01846 D78 3.12874 0.00001 0.00000 0.00027 0.00027 3.12901 D79 -1.04468 0.00001 0.00000 0.00026 0.00026 -1.04442 D80 -3.13980 -0.00000 0.00000 0.00009 0.00009 -3.13970 D81 -1.02928 -0.00000 0.00000 0.00013 0.00013 -1.02915 D82 1.08050 -0.00000 0.00000 0.00011 0.00011 1.08061 D83 -1.09022 -0.00000 0.00000 0.00010 0.00010 -1.09011 D84 1.02030 -0.00000 0.00000 0.00014 0.00014 1.02044 D85 3.13007 -0.00000 0.00000 0.00012 0.00012 3.13019 D86 -0.97252 -0.00000 0.00000 0.00011 0.00011 -0.97241 D87 1.09299 0.00000 0.00000 0.00018 0.00018 1.09316 D88 -3.08240 -0.00000 0.00000 0.00011 0.00011 -3.08229 D89 -3.13511 0.00000 0.00000 0.00015 0.00015 -3.13497 D90 -1.06960 0.00000 0.00000 0.00021 0.00021 -1.06939 D91 1.03820 0.00000 0.00000 0.00014 0.00014 1.03834 D92 1.10423 -0.00000 0.00000 0.00018 0.00018 1.10441 D93 -3.11345 0.00000 0.00000 0.00024 0.00024 -3.11320 D94 -1.00564 0.00000 0.00000 0.00017 0.00017 -1.00547 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004909 0.001800 NO RMS Displacement 0.000990 0.001200 YES Predicted change in Energy=-5.753636D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225382 -0.099985 -0.231763 2 6 0 0.633332 -0.150421 1.245316 3 6 0 2.150958 -0.200039 1.453452 4 1 0 2.411815 -0.229089 2.518257 5 1 0 2.586282 -1.088812 0.979319 6 1 0 2.638282 0.679273 1.013897 7 1 0 0.223797 0.728740 1.764139 8 1 0 0.170505 -1.026426 1.723419 9 6 0 -1.293257 -0.067872 -0.449441 10 1 0 -1.752519 -0.985134 -0.046925 11 1 0 -1.713386 0.767995 0.128487 12 6 0 -1.663442 0.078743 -1.926936 13 6 0 -3.058324 0.113699 -2.288994 14 1 0 -3.248697 0.045857 -3.357700 15 6 0 -4.028618 1.007080 -1.558768 16 1 0 -3.745752 2.053604 -1.748001 17 1 0 -5.051867 0.861495 -1.911514 18 1 0 -4.004430 0.844914 -0.478271 19 1 0 -1.121837 -0.653596 -2.540030 20 1 0 0.655643 0.784267 -0.719455 21 1 0 0.646037 -0.975440 -0.751162 22 1 0 -1.149936 1.153417 -2.317119 23 8 0 -0.156344 2.158200 -2.708181 24 6 0 -0.525839 3.491737 -2.769968 25 6 0 -1.081614 4.009230 -1.416333 26 1 0 -1.328707 5.080437 -1.436497 27 1 0 -1.991239 3.460366 -1.141382 28 1 0 -0.341555 3.843662 -0.623308 29 6 0 0.730091 4.330205 -3.125663 30 1 0 1.146630 3.988792 -4.081664 31 1 0 0.518317 5.406145 -3.206993 32 1 0 1.500650 4.189028 -2.356991 33 6 0 -1.598773 3.728031 -3.867375 34 1 0 -1.227504 3.362119 -4.833092 35 1 0 -2.514052 3.170244 -3.630642 36 1 0 -1.871229 4.787053 -3.983285 37 35 0 -4.051996 -2.013113 -1.902441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533209 0.000000 3 C 2.560821 1.532636 0.000000 4 H 3.515646 2.188509 1.096676 0.000000 5 H 2.831669 2.182968 1.097373 1.771409 0.000000 6 H 2.825066 2.182148 1.097215 1.771865 1.769188 7 H 2.161114 1.099919 2.161737 2.504707 3.082333 8 H 2.164265 1.100080 2.162866 2.508183 2.528548 9 C 1.534497 2.567247 3.937142 4.749819 4.258462 10 H 2.174799 2.838823 4.254955 4.949085 4.459722 11 H 2.154528 2.756425 4.198306 4.870571 4.760125 12 C 2.544251 3.923120 5.104350 6.038396 5.279172 13 C 3.880798 5.117561 6.421912 7.290377 6.632457 14 H 4.675679 6.024651 7.236292 8.163569 7.358273 15 C 4.591629 5.562057 6.979812 7.722010 7.388610 16 H 4.765169 5.744045 7.078093 7.831174 7.576788 17 H 5.620976 6.581112 8.020632 8.747502 8.396543 18 H 4.341073 5.046809 6.535463 7.162462 7.021492 19 H 2.729392 4.202695 5.183127 6.184915 5.130826 20 H 1.097665 2.175883 2.815378 3.820184 3.181451 21 H 1.101429 2.160264 2.779633 3.790002 2.602301 22 H 2.794857 4.191775 5.190852 6.162650 5.463829 23 O 3.373093 4.645800 5.310755 6.293667 5.626966 24 C 4.461758 5.543600 6.215442 7.102089 6.687592 25 C 4.471811 5.227630 6.033500 6.756359 6.721804 26 H 5.541061 6.197064 6.952935 7.604121 7.695645 27 H 4.291493 5.061866 6.106515 6.811162 6.793092 28 H 4.003383 4.516067 5.184310 5.834190 5.955665 29 C 5.315634 6.260258 6.596231 7.447764 7.047132 30 H 5.691092 6.765595 7.013735 7.934114 7.312196 31 H 6.265402 7.121215 7.470914 8.253464 7.999135 32 H 4.953638 5.706109 5.848614 6.642139 6.337599 33 C 5.585599 6.794431 7.602724 8.515862 8.012934 34 H 5.938794 7.262761 7.976441 8.954538 8.254688 35 H 5.454473 6.686390 7.679136 8.580710 8.087318 36 H 6.507905 7.615100 8.402808 9.261544 8.889468 37 Br 4.974655 5.943929 7.281888 8.031573 7.295588 6 7 8 9 10 6 H 0.000000 7 H 2.528843 0.000000 8 H 3.082653 1.756447 0.000000 9 C 4.261054 2.799282 2.789758 0.000000 10 H 4.814014 3.181689 2.614163 1.101957 0.000000 11 H 4.441715 2.535661 3.051689 1.099629 1.762318 12 C 5.245376 4.196213 4.232004 1.530204 2.161993 13 C 6.609107 5.251522 5.274912 2.555854 2.817701 14 H 7.359932 6.225574 6.217596 3.506373 3.776602 15 C 7.153574 5.403908 5.704432 3.141390 3.381600 16 H 7.090328 5.463306 6.072431 3.493087 4.012551 17 H 8.229801 6.431227 6.637029 4.138663 4.215736 18 H 6.810259 4.787463 5.077346 2.860851 2.933639 19 H 5.342793 4.716722 4.470588 2.177848 2.592923 20 H 2.635601 2.521471 3.079221 2.144122 3.063058 21 H 3.134095 3.067451 2.520373 2.162307 2.499823 22 H 5.066663 4.327142 4.777157 2.236137 3.176522 23 O 4.883751 4.710574 5.466969 3.368957 4.417081 24 C 5.677962 5.362297 6.410087 4.317939 5.381643 25 C 5.552680 4.751959 6.064955 4.195526 5.221979 26 H 6.411839 5.620641 7.037506 5.242197 6.237121 27 H 5.814824 4.561822 5.745566 3.662571 4.584462 28 H 4.644699 3.965131 5.430202 4.029401 5.063626 29 C 5.840073 6.094018 7.247084 5.531653 6.625316 30 H 6.256412 6.756698 7.733319 5.966793 7.030229 31 H 6.682326 6.832058 8.112207 6.391459 7.482725 32 H 4.997547 5.530611 6.754257 5.437450 6.533871 33 C 7.146634 6.635621 7.549317 5.117079 6.069053 34 H 7.505282 7.250133 8.012590 5.566468 6.487037 35 H 7.370429 6.523835 7.313334 4.700615 5.539867 36 H 7.885517 7.341111 8.398315 6.032612 6.987644 37 Br 7.779061 6.264501 5.652427 3.675025 3.128462 11 12 13 14 15 11 H 0.000000 12 C 2.168485 0.000000 13 C 2.842741 1.441529 0.000000 14 H 3.877133 2.135696 1.087647 0.000000 15 C 2.874768 2.567376 1.507591 2.183663 0.000000 16 H 3.050329 2.875433 2.128018 2.620924 1.100470 17 H 3.913541 3.477695 2.162383 2.451151 1.092091 18 H 2.371277 2.857599 2.169910 3.082326 1.092866 19 H 3.080882 1.097971 2.098033 2.383558 3.488567 20 H 2.516260 2.708123 4.087379 4.769639 4.764073 21 H 3.062715 2.797756 4.156133 4.796461 5.141499 22 H 2.539097 1.253338 2.173419 2.591196 2.980490 23 O 3.521893 2.684367 3.574519 3.800857 4.200087 24 C 4.150913 3.695047 4.249231 4.430968 4.462061 25 C 3.645711 4.005992 4.454670 4.916654 4.209279 26 H 4.603727 5.036817 5.327928 5.720523 4.888426 27 H 2.989754 3.487108 3.695384 4.260532 3.216168 28 H 3.450629 4.197791 4.905912 5.509238 4.745073 29 C 5.408272 5.024030 5.729837 5.851516 6.011958 30 H 6.023171 5.275210 5.992633 5.948930 6.483734 31 H 6.133380 5.897442 6.453299 6.553304 6.537816 32 H 5.311411 5.204889 6.115323 6.381503 6.429211 33 C 4.974119 4.133617 4.205350 4.066992 4.317104 34 H 5.619860 4.406398 4.514041 4.154467 4.910565 35 H 4.532429 3.630913 3.382117 3.221179 3.356464 36 H 5.751904 5.141977 5.110778 4.976718 4.982048 37 Br 4.162731 3.175161 2.379104 2.646209 3.039773 16 17 18 19 20 16 H 0.000000 17 H 1.775893 0.000000 18 H 1.772021 1.775270 0.000000 19 H 3.852425 4.258599 3.847821 0.000000 20 H 4.694827 5.831178 4.666704 2.922564 0.000000 21 H 5.427394 6.098102 5.001499 2.535549 1.760019 22 H 2.805796 3.933802 3.409497 1.820928 2.439040 23 O 3.717087 5.126623 4.637346 2.977692 2.549911 24 C 3.671578 5.304720 4.935397 4.194267 3.595955 25 C 3.321462 5.090811 4.408595 4.796485 3.728818 26 H 3.885982 5.646861 5.100720 5.842921 4.786321 27 H 2.329223 4.088359 3.366488 4.431339 3.787547 28 H 4.007219 5.721874 4.736051 4.950556 3.219246 29 C 5.207114 6.851069 6.447606 5.348914 4.285913 30 H 5.755549 7.273988 7.028643 5.392063 4.670599 31 H 5.616981 7.304728 6.978967 6.313114 5.250567 32 H 5.696985 7.362500 6.709589 5.510168 3.871428 33 C 3.450358 4.895536 5.058218 4.603039 4.863901 34 H 4.191846 5.423513 5.745616 4.625502 5.207070 35 H 2.511634 3.837477 4.191161 4.213010 4.920860 36 H 3.997758 5.460650 5.690002 5.678489 5.749779 37 Br 4.081155 3.043549 3.193562 3.292512 5.602379 21 22 23 24 25 21 H 0.000000 22 H 3.195274 0.000000 23 O 3.780666 1.466200 0.000000 24 C 5.040292 2.462176 1.385159 0.000000 25 C 5.317346 2.995288 2.439530 1.552099 0.000000 26 H 6.406477 4.028516 3.395746 2.224120 1.099521 27 H 5.175314 2.722528 2.741776 2.191044 1.097392 28 H 4.920918 3.280228 2.687338 2.183108 1.097264 29 C 5.813363 3.778918 2.382785 1.551421 2.511396 30 H 5.998870 4.053046 2.633489 2.182834 3.474115 31 H 6.839009 4.654099 3.354568 2.224007 2.778059 32 H 5.475471 4.030152 2.644471 2.182526 2.754133 33 C 6.072281 3.038648 2.426665 1.552845 2.520741 34 H 6.243935 3.348806 2.666843 2.183030 3.480558 35 H 5.955188 2.766540 2.726528 2.190231 2.767479 36 H 7.070330 4.061980 3.387859 2.227119 2.796023 37 Br 4.947092 4.315185 5.764127 6.594677 6.732613 26 27 28 29 30 26 H 0.000000 27 H 1.775014 0.000000 28 H 1.779146 1.771095 0.000000 29 C 2.766729 3.478453 2.765309 0.000000 30 H 3.783635 4.332518 3.767756 1.097271 0.000000 31 H 2.579194 3.788229 3.139452 1.099595 1.780088 32 H 3.105991 3.768547 2.553165 1.097519 1.771982 33 C 2.794837 2.767077 3.481084 2.517213 2.766072 34 H 3.807851 3.771163 4.328866 2.772126 2.567855 35 H 3.141362 2.560062 3.770583 3.482094 3.778099 36 H 2.620407 3.138616 3.810425 2.776885 3.123199 37 Br 7.612612 5.897872 7.050203 8.037556 8.233929 31 32 33 34 35 31 H 0.000000 32 H 1.780128 0.000000 33 C 2.781051 3.478535 0.000000 34 H 3.141677 3.775935 1.097425 0.000000 35 H 3.791305 4.333352 1.097681 1.771414 0.000000 36 H 2.587631 3.791046 1.099635 1.779605 1.775289 37 Br 8.811072 8.336968 6.545227 6.742372 5.676190 36 37 36 H 0.000000 37 Br 7.438273 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551493 2.329578 -0.313439 2 6 0 -0.704231 3.599482 0.531987 3 6 0 -1.614673 4.650578 -0.112422 4 1 0 -1.709461 5.543413 0.517308 5 1 0 -1.222498 4.969788 -1.086348 6 1 0 -2.622699 4.250490 -0.278839 7 1 0 -1.103256 3.330091 1.520940 8 1 0 0.287485 4.038787 0.715524 9 6 0 0.372717 1.279025 0.316526 10 1 0 1.390760 1.686806 0.424291 11 1 0 0.016531 1.062766 1.334144 12 6 0 0.427130 -0.011154 -0.504451 13 6 0 1.264578 -1.089268 -0.041466 14 1 0 1.389710 -1.901186 -0.754282 15 6 0 1.217981 -1.548220 1.393812 16 1 0 0.220719 -1.969906 1.590495 17 1 0 1.961001 -2.323758 1.591608 18 1 0 1.376371 -0.724790 2.094691 19 1 0 0.624903 0.206804 -1.562241 20 1 0 -1.529462 1.861076 -0.483594 21 1 0 -0.162383 2.603454 -1.306782 22 1 0 -0.746484 -0.447646 -0.558862 23 8 0 -2.169118 -0.573524 -0.890540 24 6 0 -2.971066 -1.415006 -0.137244 25 6 0 -2.960581 -1.041226 1.369139 26 1 0 -3.634846 -1.667974 1.970388 27 1 0 -1.949115 -1.145018 1.781973 28 1 0 -3.264307 0.005725 1.494164 29 6 0 -4.428981 -1.290617 -0.652919 30 1 0 -4.470185 -1.551079 -1.718031 31 1 0 -5.131931 -1.940587 -0.112077 32 1 0 -4.771931 -0.253146 -0.550025 33 6 0 -2.525495 -2.895483 -0.282094 34 1 0 -2.519584 -3.178333 -1.342425 35 1 0 -1.505254 -3.024793 0.101690 36 1 0 -3.178577 -3.597155 0.256734 37 35 0 3.555775 -0.475765 -0.226305 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5011759 0.2635229 0.1872025 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.6218872853 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000017 -0.000043 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= 20782272. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1823 760. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2630 2629. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -3080.64350107 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0068 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 -0.000002934 -0.000003814 0.000001224 2 6 0.000002099 -0.000007970 -0.000004907 3 6 0.000002031 -0.000007144 -0.000005607 4 1 0.000003707 -0.000007072 -0.000006893 5 1 0.000001084 -0.000006582 -0.000007399 6 1 0.000002578 -0.000006961 -0.000006735 7 1 0.000003896 -0.000006287 -0.000001564 8 1 0.000001232 -0.000005880 -0.000006603 9 6 0.000002896 0.000001220 -0.000002627 10 1 -0.000000933 -0.000000027 -0.000000255 11 1 0.000002119 -0.000001096 -0.000002551 12 6 -0.000015832 -0.000019417 0.000011087 13 6 -0.000055897 0.000085917 0.000028890 14 1 -0.000009704 -0.000002942 0.000002675 15 6 0.000072536 -0.000042716 -0.000031834 16 1 -0.000000065 -0.000003282 0.000004311 17 1 0.000002451 -0.000003319 0.000001454 18 1 -0.000008727 -0.000002878 0.000000510 19 1 0.000000395 0.000009051 -0.000008422 20 1 0.000000781 -0.000003956 -0.000002614 21 1 0.000001572 0.000001990 -0.000010872 22 1 0.000008710 0.000011030 0.000007018 23 8 -0.000007812 -0.000002653 -0.000001846 24 6 0.000006688 0.000000793 -0.000003431 25 6 -0.000002965 -0.000002519 0.000004002 26 1 0.000003781 0.000000677 0.000006896 27 1 -0.000000610 0.000001565 0.000003469 28 1 0.000001234 0.000001756 0.000000448 29 6 -0.000001193 0.000004349 0.000002545 30 1 -0.000002273 0.000003792 0.000001961 31 1 0.000000200 0.000002136 0.000005483 32 1 0.000000797 -0.000001252 -0.000000124 33 6 -0.000000864 0.000007602 0.000007000 34 1 -0.000002302 0.000007600 0.000005474 35 1 -0.000001574 0.000006664 0.000004681 36 1 0.000000287 0.000005076 0.000005500 37 35 -0.000007391 -0.000013452 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085917 RMS 0.000014254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087149 RMS 0.000007887 Search for a saddle point. Step number 115 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 85 86 88 89 90 91 93 94 95 96 97 98 99 100 101 102 105 106 107 108 109 110 111 112 113 114 115 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 --- -0.02544 0.00155 0.00163 0.00213 0.00252 Eigenvalues --- 0.00325 0.00369 0.00406 0.00455 0.00723 Eigenvalues --- 0.00839 0.01687 0.01890 0.02323 0.02956 Eigenvalues --- 0.03362 0.03445 0.03633 0.03941 0.04020 Eigenvalues --- 0.04050 0.04181 0.04212 0.04459 0.04591 Eigenvalues --- 0.04612 0.04631 0.04718 0.04725 0.04841 Eigenvalues --- 0.04916 0.04925 0.05047 0.05873 0.06192 Eigenvalues --- 0.06426 0.06619 0.07073 0.07167 0.07530 Eigenvalues --- 0.07683 0.07746 0.08017 0.08749 0.09919 Eigenvalues --- 0.10057 0.11219 0.11764 0.11838 0.12029 Eigenvalues --- 0.12311 0.12495 0.12547 0.12798 0.12947 Eigenvalues --- 0.13437 0.13635 0.13679 0.14386 0.14534 Eigenvalues --- 0.14621 0.14829 0.16137 0.16553 0.17241 Eigenvalues --- 0.17794 0.18572 0.19177 0.20356 0.22215 Eigenvalues --- 0.23110 0.24384 0.24769 0.25831 0.27959 Eigenvalues --- 0.28491 0.29632 0.31470 0.31956 0.32299 Eigenvalues --- 0.32331 0.32488 0.32700 0.32795 0.32908 Eigenvalues --- 0.33043 0.33063 0.33243 0.33290 0.33333 Eigenvalues --- 0.33459 0.33597 0.33651 0.33725 0.33920 Eigenvalues --- 0.33989 0.34088 0.34152 0.34330 0.34448 Eigenvalues --- 0.34487 0.37827 0.43086 0.54527 1.14334 Eigenvectors required to have negative eigenvalues: R24 R16 R19 R23 R14 1 -0.71656 0.39333 0.32734 0.20804 -0.10316 R18 D38 A71 D53 A44 1 0.10172 -0.09598 -0.09157 -0.08866 -0.08815 RFO step: Lambda0=4.127793593D-12 Lambda=-2.65739235D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053399 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89734 -0.00000 0.00000 -0.00001 -0.00001 2.89734 R2 2.89978 0.00000 0.00000 -0.00001 -0.00001 2.89977 R3 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 R4 2.08140 0.00000 0.00000 0.00000 0.00000 2.08140 R5 2.89626 0.00000 0.00000 0.00000 0.00000 2.89626 R6 2.07855 -0.00000 0.00000 0.00000 0.00000 2.07855 R7 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 R8 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 R9 2.07373 0.00000 0.00000 -0.00000 -0.00000 2.07373 R10 2.07344 -0.00000 0.00000 -0.00000 -0.00000 2.07344 R11 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 R12 2.07800 -0.00000 0.00000 -0.00000 -0.00000 2.07800 R13 2.89167 0.00000 0.00000 -0.00000 -0.00000 2.89167 R14 2.72409 -0.00000 0.00000 -0.00001 -0.00001 2.72409 R15 2.07486 -0.00000 0.00000 -0.00000 -0.00000 2.07486 R16 2.36847 0.00002 0.00000 0.00005 0.00005 2.36851 R17 2.05535 -0.00000 0.00000 -0.00000 -0.00000 2.05535 R18 2.84893 -0.00009 0.00000 -0.00003 -0.00003 2.84890 R19 4.49585 0.00002 0.00000 0.00010 0.00010 4.49596 R20 2.07959 -0.00001 0.00000 -0.00000 -0.00000 2.07958 R21 2.06375 -0.00000 0.00000 -0.00000 -0.00000 2.06375 R22 2.06522 -0.00000 0.00000 0.00000 0.00000 2.06522 R23 6.03496 -0.00001 0.00000 -0.00005 -0.00005 6.03490 R24 2.77072 0.00000 0.00000 -0.00004 -0.00004 2.77068 R25 2.61757 0.00001 0.00000 0.00001 0.00001 2.61758 R26 2.93304 -0.00000 0.00000 -0.00000 -0.00000 2.93304 R27 2.93176 0.00000 0.00000 -0.00000 -0.00000 2.93176 R28 2.93445 -0.00000 0.00000 -0.00001 -0.00001 2.93444 R29 2.07779 -0.00000 0.00000 -0.00000 -0.00000 2.07779 R30 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 R31 2.07353 -0.00000 0.00000 -0.00001 -0.00001 2.07352 R32 2.07354 -0.00000 0.00000 -0.00000 -0.00000 2.07354 R33 2.07793 -0.00000 0.00000 -0.00000 -0.00000 2.07793 R34 2.07401 -0.00000 0.00000 -0.00001 -0.00001 2.07401 R35 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 R36 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07431 R37 2.07801 -0.00000 0.00000 -0.00000 -0.00000 2.07801 A1 1.98305 0.00000 0.00000 0.00001 0.00001 1.98306 A2 1.92862 0.00000 0.00000 0.00004 0.00004 1.92866 A3 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90343 A4 1.88393 0.00000 0.00000 0.00001 0.00001 1.88394 A5 1.90467 -0.00000 0.00000 -0.00002 -0.00002 1.90465 A6 1.85572 -0.00000 0.00000 -0.00003 -0.00003 1.85569 A7 1.97726 -0.00000 0.00000 0.00000 0.00000 1.97726 A8 1.90611 0.00000 0.00000 0.00002 0.00002 1.90612 A9 1.91023 -0.00000 0.00000 -0.00002 -0.00002 1.91021 A10 1.90763 0.00000 0.00000 0.00001 0.00001 1.90764 A11 1.90901 0.00000 0.00000 -0.00001 -0.00001 1.90900 A12 1.84922 -0.00000 0.00000 -0.00000 -0.00000 1.84922 A13 1.94792 0.00000 0.00000 -0.00000 -0.00000 1.94792 A14 1.93945 -0.00000 0.00000 -0.00000 -0.00000 1.93944 A15 1.93847 0.00000 0.00000 0.00000 0.00000 1.93847 A16 1.87936 -0.00000 0.00000 -0.00000 -0.00000 1.87936 A17 1.88026 -0.00000 0.00000 0.00000 0.00000 1.88026 A18 1.87526 -0.00000 0.00000 0.00000 0.00000 1.87526 A19 1.92115 -0.00000 0.00000 -0.00001 -0.00001 1.92114 A20 1.89597 0.00000 0.00000 0.00001 0.00001 1.89598 A21 1.95886 -0.00000 0.00000 -0.00001 -0.00001 1.95885 A22 1.85618 -0.00000 0.00000 0.00000 0.00000 1.85618 A23 1.90882 0.00000 0.00000 0.00001 0.00001 1.90882 A24 1.92006 0.00000 0.00000 0.00000 0.00000 1.92006 A25 2.07023 -0.00000 0.00000 -0.00001 -0.00001 2.07022 A26 1.93469 0.00000 0.00000 -0.00001 -0.00001 1.93468 A27 1.85837 0.00000 0.00000 -0.00001 -0.00001 1.85837 A28 1.93183 -0.00000 0.00000 -0.00000 -0.00000 1.93183 A29 1.87284 0.00000 0.00000 0.00001 0.00001 1.87285 A30 1.76805 -0.00001 0.00000 0.00001 0.00001 1.76806 A31 1.99835 0.00001 0.00000 0.00000 0.00000 1.99835 A32 2.11238 -0.00000 0.00000 0.00001 0.00001 2.11240 A33 1.91948 -0.00001 0.00000 0.00000 0.00000 1.91949 A34 1.98258 -0.00000 0.00000 0.00001 0.00001 1.98258 A35 1.60158 -0.00000 0.00000 -0.00005 -0.00005 1.60153 A36 1.75406 0.00001 0.00000 0.00001 0.00001 1.75406 A37 1.89106 -0.00001 0.00000 -0.00002 -0.00002 1.89104 A38 1.94721 -0.00001 0.00000 0.00001 0.00001 1.94722 A39 1.95704 0.00001 0.00000 0.00005 0.00005 1.95709 A40 1.88817 0.00000 0.00000 -0.00002 -0.00002 1.88815 A41 1.88119 -0.00000 0.00000 -0.00001 -0.00001 1.88118 A42 1.89684 -0.00000 0.00000 -0.00001 -0.00001 1.89683 A43 1.25725 -0.00000 0.00000 0.00007 0.00007 1.25731 A44 2.08390 0.00004 0.00000 -0.00001 -0.00001 2.08389 A45 1.95800 0.00000 0.00000 -0.00000 -0.00000 1.95800 A46 1.89082 -0.00000 0.00000 0.00000 0.00000 1.89082 A47 1.94157 0.00001 0.00000 0.00000 0.00000 1.94157 A48 1.88561 0.00000 0.00000 0.00001 0.00001 1.88562 A49 1.89462 -0.00001 0.00000 -0.00001 -0.00001 1.89461 A50 1.89134 -0.00000 0.00000 -0.00001 -0.00001 1.89133 A51 1.97067 -0.00000 0.00000 -0.00000 -0.00000 1.97067 A52 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A53 1.91611 0.00000 0.00000 0.00000 0.00000 1.91612 A54 1.88136 -0.00000 0.00000 -0.00000 -0.00000 1.88135 A55 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A56 1.87812 0.00000 0.00000 0.00000 0.00000 1.87812 A57 1.91655 -0.00000 0.00000 0.00000 0.00000 1.91655 A58 1.97129 0.00000 0.00000 -0.00000 -0.00000 1.97129 A59 1.91588 0.00000 0.00000 0.00001 0.00001 1.91589 A60 1.88928 0.00000 0.00000 -0.00000 -0.00000 1.88928 A61 1.87932 -0.00000 0.00000 -0.00001 -0.00001 1.87931 A62 1.88903 0.00000 0.00000 -0.00000 -0.00000 1.88902 A63 1.91495 -0.00000 0.00000 -0.00001 -0.00001 1.91495 A64 1.92452 0.00000 0.00000 0.00001 0.00001 1.92453 A65 1.97386 -0.00000 0.00000 -0.00001 -0.00001 1.97385 A66 1.87805 0.00000 0.00000 0.00000 0.00000 1.87805 A67 1.88828 -0.00000 0.00000 0.00000 0.00000 1.88829 A68 1.88128 -0.00000 0.00000 -0.00000 -0.00000 1.88128 A69 0.74691 -0.00001 0.00000 0.00002 0.00002 0.74692 A70 2.89274 0.00000 0.00000 -0.00001 -0.00001 2.89273 A71 2.93469 -0.00003 0.00000 0.00000 0.00000 2.93469 D1 3.12895 -0.00000 0.00000 0.00020 0.00020 3.12916 D2 -1.02361 -0.00000 0.00000 0.00022 0.00022 -1.02339 D3 0.99356 -0.00000 0.00000 0.00022 0.00022 0.99378 D4 -1.03369 0.00000 0.00000 0.00024 0.00024 -1.03345 D5 1.09693 0.00000 0.00000 0.00026 0.00026 1.09719 D6 3.11410 0.00000 0.00000 0.00026 0.00026 3.11436 D7 1.00015 -0.00000 0.00000 0.00023 0.00023 1.00037 D8 3.13076 -0.00000 0.00000 0.00025 0.00025 3.13101 D9 -1.13525 -0.00000 0.00000 0.00025 0.00025 -1.13500 D10 -1.07959 0.00000 0.00000 0.00065 0.00065 -1.07895 D11 0.94625 0.00000 0.00000 0.00065 0.00065 0.94690 D12 3.07323 0.00000 0.00000 0.00065 0.00065 3.07389 D13 3.05831 -0.00000 0.00000 0.00059 0.00059 3.05890 D14 -1.19903 -0.00000 0.00000 0.00060 0.00060 -1.19843 D15 0.92796 0.00000 0.00000 0.00060 0.00060 0.92855 D16 1.04853 0.00000 0.00000 0.00063 0.00063 1.04916 D17 3.07437 0.00000 0.00000 0.00064 0.00064 3.07501 D18 -1.08183 0.00000 0.00000 0.00064 0.00064 -1.08119 D19 3.13538 -0.00000 0.00000 -0.00017 -0.00017 3.13521 D20 -1.04973 -0.00000 0.00000 -0.00017 -0.00017 -1.04991 D21 1.03683 -0.00000 0.00000 -0.00017 -0.00017 1.03665 D22 1.00561 -0.00000 0.00000 -0.00020 -0.00020 1.00542 D23 3.10368 -0.00000 0.00000 -0.00020 -0.00020 3.10349 D24 -1.09294 -0.00000 0.00000 -0.00020 -0.00020 -1.09314 D25 -1.01174 -0.00000 0.00000 -0.00020 -0.00020 -1.01194 D26 1.08633 -0.00000 0.00000 -0.00020 -0.00020 1.08613 D27 -3.11029 -0.00000 0.00000 -0.00020 -0.00020 -3.11049 D28 3.13346 -0.00001 0.00000 -0.00005 -0.00005 3.13341 D29 0.87029 -0.00001 0.00000 -0.00003 -0.00003 0.87026 D30 -1.03823 -0.00000 0.00000 -0.00004 -0.00004 -1.03827 D31 0.99611 -0.00000 0.00000 -0.00004 -0.00004 0.99607 D32 -1.26707 -0.00000 0.00000 -0.00002 -0.00002 -1.26708 D33 3.10760 0.00000 0.00000 -0.00003 -0.00003 3.10757 D34 -1.03654 -0.00000 0.00000 -0.00004 -0.00004 -1.03658 D35 2.98348 -0.00000 0.00000 -0.00003 -0.00003 2.98345 D36 1.07496 0.00000 0.00000 -0.00004 -0.00004 1.07492 D37 -2.96580 0.00000 0.00000 0.00004 0.00004 -2.96576 D38 0.84000 0.00000 0.00000 0.00000 0.00000 0.84000 D39 -1.19196 -0.00000 0.00000 -0.00002 -0.00002 -1.19198 D40 -0.70132 0.00000 0.00000 0.00002 0.00002 -0.70130 D41 3.10447 0.00000 0.00000 -0.00001 -0.00001 3.10446 D42 1.07251 -0.00000 0.00000 -0.00004 -0.00004 1.07247 D43 1.21327 -0.00000 0.00000 0.00004 0.00004 1.21331 D44 -1.26412 -0.00000 0.00000 0.00001 0.00001 -1.26412 D45 2.98710 -0.00001 0.00000 -0.00002 -0.00002 2.98709 D46 -1.65648 -0.00001 0.00000 -0.00047 -0.00047 -1.65695 D47 0.64031 0.00000 0.00000 -0.00046 -0.00046 0.63985 D48 2.66252 -0.00001 0.00000 -0.00046 -0.00046 2.66206 D49 1.13306 0.00000 0.00000 -0.00017 -0.00017 1.13288 D50 -3.07338 0.00000 0.00000 -0.00021 -0.00021 -3.07358 D51 -0.94098 0.00000 0.00000 -0.00018 -0.00018 -0.94116 D52 -1.34981 -0.00000 0.00000 -0.00021 -0.00021 -1.35002 D53 0.72694 -0.00000 0.00000 -0.00024 -0.00024 0.72670 D54 2.85934 -0.00000 0.00000 -0.00021 -0.00021 2.85913 D55 -3.03597 -0.00000 0.00000 -0.00015 -0.00015 -3.03613 D56 -0.95922 -0.00000 0.00000 -0.00019 -0.00019 -0.95941 D57 1.17317 -0.00000 0.00000 -0.00016 -0.00016 1.17302 D58 1.80149 -0.00000 0.00000 0.00007 0.00007 1.80156 D59 -2.44122 -0.00000 0.00000 0.00005 0.00005 -2.44117 D60 -0.44472 -0.00000 0.00000 0.00005 0.00005 -0.44467 D61 -0.78944 -0.00000 0.00000 0.00006 0.00006 -0.78939 D62 -2.86929 -0.00000 0.00000 0.00006 0.00006 -2.86923 D63 1.37138 -0.00001 0.00000 0.00009 0.00009 1.37148 D64 0.66040 -0.00002 0.00000 -0.00010 -0.00010 0.66030 D65 1.00549 -0.00001 0.00000 0.00009 0.00009 1.00558 D66 3.08543 -0.00000 0.00000 0.00011 0.00011 3.08554 D67 -1.12063 -0.00000 0.00000 0.00010 0.00010 -1.12053 D68 3.08823 -0.00000 0.00000 0.00001 0.00001 3.08824 D69 -1.08765 -0.00000 0.00000 0.00001 0.00001 -1.08764 D70 0.98014 -0.00000 0.00000 0.00001 0.00001 0.98015 D71 1.00523 -0.00000 0.00000 -0.00000 -0.00000 1.00523 D72 3.11254 -0.00000 0.00000 -0.00000 -0.00000 3.11254 D73 -1.10286 0.00000 0.00000 0.00000 0.00000 -1.10286 D74 -1.04224 0.00000 0.00000 0.00001 0.00001 -1.04224 D75 1.06507 0.00000 0.00000 0.00000 0.00000 1.06507 D76 3.13285 0.00000 0.00000 0.00001 0.00001 3.13286 D77 1.01846 0.00000 0.00000 0.00012 0.00012 1.01858 D78 3.12901 0.00000 0.00000 0.00012 0.00012 3.12913 D79 -1.04442 0.00000 0.00000 0.00012 0.00012 -1.04430 D80 -3.13970 0.00000 0.00000 0.00013 0.00013 -3.13958 D81 -1.02915 0.00000 0.00000 0.00012 0.00012 -1.02903 D82 1.08061 0.00000 0.00000 0.00013 0.00013 1.08073 D83 -1.09011 -0.00000 0.00000 0.00012 0.00012 -1.09000 D84 1.02044 -0.00000 0.00000 0.00011 0.00011 1.02055 D85 3.13019 -0.00000 0.00000 0.00012 0.00012 3.13031 D86 -0.97241 0.00000 0.00000 0.00005 0.00005 -0.97236 D87 1.09316 0.00000 0.00000 0.00006 0.00006 1.09322 D88 -3.08229 0.00000 0.00000 0.00005 0.00005 -3.08223 D89 -3.13497 -0.00000 0.00000 0.00005 0.00005 -3.13491 D90 -1.06939 -0.00000 0.00000 0.00006 0.00006 -1.06933 D91 1.03834 0.00000 0.00000 0.00006 0.00006 1.03840 D92 1.10441 -0.00000 0.00000 0.00005 0.00005 1.10446 D93 -3.11320 -0.00000 0.00000 0.00006 0.00006 -3.11315 D94 -1.00547 0.00000 0.00000 0.00005 0.00005 -1.00542 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002530 0.001800 NO RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-1.328487D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225464 -0.099861 -0.231558 2 6 0 0.633414 -0.151258 1.245485 3 6 0 2.151052 -0.200622 1.453599 4 1 0 2.411911 -0.230200 2.518389 5 1 0 2.586592 -1.089028 0.978977 6 1 0 2.638164 0.679050 1.014533 7 1 0 0.223628 0.727402 1.764961 8 1 0 0.170825 -1.027748 1.722927 9 6 0 -1.293170 -0.067710 -0.449225 10 1 0 -1.752442 -0.984979 -0.046731 11 1 0 -1.713288 0.768149 0.128723 12 6 0 -1.663344 0.078950 -1.926718 13 6 0 -3.058221 0.113883 -2.288778 14 1 0 -3.248592 0.046037 -3.357483 15 6 0 -4.028545 1.007200 -1.558547 16 1 0 -3.745587 2.053728 -1.747611 17 1 0 -5.051758 0.861743 -1.911451 18 1 0 -4.004533 0.844918 -0.478063 19 1 0 -1.121725 -0.653367 -2.539825 20 1 0 0.655680 0.784718 -0.718701 21 1 0 0.646163 -0.974952 -0.751536 22 1 0 -1.149841 1.153669 -2.316860 23 8 0 -0.156274 2.158456 -2.707894 24 6 0 -0.525928 3.491933 -2.770134 25 6 0 -1.082034 4.009739 -1.416757 26 1 0 -1.329268 5.080907 -1.437276 27 1 0 -1.991641 3.460834 -1.141824 28 1 0 -0.342112 3.844504 -0.623539 29 6 0 0.729958 4.330458 -3.125844 30 1 0 1.146644 3.988904 -4.081728 31 1 0 0.518080 5.406359 -3.207408 32 1 0 1.500446 4.189514 -2.357062 33 6 0 -1.598684 3.727779 -3.867806 34 1 0 -1.227205 3.361590 -4.833337 35 1 0 -2.513961 3.169996 -3.631065 36 1 0 -1.871207 4.786742 -3.984100 37 35 0 -4.051860 -2.013026 -1.902343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533206 0.000000 3 C 2.560819 1.532637 0.000000 4 H 3.515643 2.188508 1.096676 0.000000 5 H 2.831743 2.182967 1.097373 1.771408 0.000000 6 H 2.824990 2.182149 1.097215 1.771865 1.769187 7 H 2.161123 1.099919 2.161744 2.504644 3.082335 8 H 2.164248 1.100079 2.162863 2.508249 2.528468 9 C 1.534491 2.567245 3.937140 4.749816 4.258568 10 H 2.174789 2.838524 4.254818 4.948875 4.459834 11 H 2.154531 2.756715 4.198445 4.870777 4.760358 12 C 2.544236 3.923132 5.104343 6.038398 5.279128 13 C 3.880777 5.117566 6.421902 7.290377 6.632430 14 H 4.675656 6.024633 7.236263 8.163545 7.358167 15 C 4.591632 5.562237 6.979920 7.722179 7.388724 16 H 4.765040 5.744235 7.078149 7.831339 7.576786 17 H 5.621014 6.581306 8.020764 8.747695 8.396694 18 H 4.341226 5.047131 6.535725 7.162776 7.021826 19 H 2.729356 4.202523 5.183000 6.184754 5.130632 20 H 1.097668 2.175908 2.815301 3.820099 3.181424 21 H 1.101430 2.160261 2.779730 3.790109 2.602490 22 H 2.794868 4.192032 5.190988 6.162856 5.463805 23 O 3.373123 4.646245 5.311029 6.294067 5.626942 24 C 4.462056 5.544557 6.216197 7.103073 6.687960 25 C 4.472478 5.229167 6.034810 6.757966 6.722781 26 H 5.541778 6.198781 6.954447 7.606022 7.696775 27 H 4.292166 5.063335 6.107732 6.812647 6.794061 28 H 4.004223 4.517855 5.185886 5.836057 5.956937 29 C 5.315932 6.261279 6.597082 7.448888 7.047515 30 H 5.691255 6.766354 7.014329 7.934940 7.312290 31 H 6.265761 7.122406 7.471936 8.254825 7.999663 32 H 4.953997 5.707223 5.849592 6.643392 6.338129 33 C 5.585754 6.795215 7.603303 8.516687 8.013082 34 H 5.938709 7.263201 7.976688 8.954998 8.254456 35 H 5.454637 6.687109 7.679662 8.581452 8.087485 36 H 6.508187 7.616137 8.403627 9.262677 8.889814 37 Br 4.974658 5.943634 7.281708 8.031294 7.295534 6 7 8 9 10 6 H 0.000000 7 H 2.528926 0.000000 8 H 3.082652 1.756447 0.000000 9 C 4.260942 2.799196 2.789838 0.000000 10 H 4.813803 3.181089 2.613900 1.101959 0.000000 11 H 4.441592 2.535858 3.052313 1.099629 1.762321 12 C 5.245384 4.196385 4.231887 1.530204 2.161998 13 C 6.609091 5.251641 5.274831 2.555844 2.817682 14 H 7.359968 6.225753 6.217394 3.506363 3.776577 15 C 7.153562 5.404162 5.704717 3.141386 3.381569 16 H 7.090237 5.463695 6.072759 3.492944 4.012400 17 H 8.229803 6.431465 6.637337 4.138716 4.215809 18 H 6.810344 4.787725 5.077878 2.860981 2.933680 19 H 5.342805 4.716744 4.470112 2.177842 2.592930 20 H 2.635434 2.521613 3.079231 2.144124 3.063074 21 H 3.134133 3.067458 2.520258 2.162288 2.500031 22 H 5.066796 4.327745 4.777302 2.236151 3.176543 23 O 4.884055 4.711547 5.467272 3.368967 4.417094 24 C 5.678688 5.363912 6.410973 4.318141 5.381821 25 C 5.553786 4.754137 6.066593 4.195985 5.222415 26 H 6.413130 5.623061 7.039377 5.242691 6.237601 27 H 5.815780 4.563821 5.747210 3.663083 4.584942 28 H 4.646012 3.967533 5.432112 4.029927 5.064152 29 C 5.840955 6.095765 7.248005 5.531837 6.625489 30 H 6.257128 6.758190 7.733889 5.966900 7.030321 31 H 6.683337 6.834017 8.113355 6.391685 7.482937 32 H 4.998541 5.532410 6.755296 5.437655 6.534086 33 C 7.147229 6.637104 7.550000 5.117204 6.069130 34 H 7.505644 7.251303 8.012826 5.566408 6.486920 35 H 7.370942 6.525163 7.313983 4.700763 5.539961 36 H 7.886311 7.342907 8.399307 6.032842 6.987828 37 Br 7.778937 6.264093 5.651940 3.675075 3.128498 11 12 13 14 15 11 H 0.000000 12 C 2.168485 0.000000 13 C 2.842749 1.441524 0.000000 14 H 3.877143 2.135693 1.087646 0.000000 15 C 2.874794 2.567368 1.507575 2.183652 0.000000 16 H 3.050177 2.875337 2.127988 2.620976 1.100469 17 H 3.913623 3.477693 2.162374 2.451080 1.092091 18 H 2.371473 2.857704 2.169932 3.082323 1.092866 19 H 3.080876 1.097970 2.098026 2.383546 3.488552 20 H 2.516031 2.708373 4.087569 4.769922 4.764117 21 H 3.062722 2.797424 4.155856 4.796092 5.141312 22 H 2.539089 1.253362 2.173444 2.591235 2.980508 23 O 3.521880 2.684369 3.574526 3.800883 4.200105 24 C 4.151167 3.695066 4.249168 4.430810 4.462081 25 C 3.646216 4.006131 4.454597 4.916434 4.209189 26 H 4.604314 5.036937 5.327819 5.720220 4.888343 27 H 2.990371 3.487259 3.695291 4.260271 3.216047 28 H 3.451084 4.198014 4.905894 5.509122 4.744926 29 C 5.408484 5.024053 5.729789 5.851391 6.011973 30 H 6.023319 5.275210 5.992607 5.948851 6.483794 31 H 6.133658 5.897462 6.453225 6.553121 6.537824 32 H 5.311586 5.204949 6.115298 6.381426 6.429191 33 C 4.974414 4.133516 4.205214 4.066676 4.317228 34 H 5.619987 4.406175 4.513867 4.154160 4.910694 35 H 4.532763 3.630828 3.381978 3.220815 3.356633 36 H 5.752334 5.141920 5.110649 4.976357 4.982205 37 Br 4.162822 3.175212 2.379158 2.646207 3.039820 16 17 18 19 20 16 H 0.000000 17 H 1.775881 0.000000 18 H 1.772012 1.775264 0.000000 19 H 3.852352 4.258588 3.847895 0.000000 20 H 4.694698 5.831246 4.666810 2.922969 0.000000 21 H 5.427019 6.097963 5.001568 2.535118 1.760002 22 H 2.805717 3.933768 3.409657 1.820957 2.439291 23 O 3.717026 5.126553 4.637524 2.977699 2.550159 24 C 3.671538 5.304561 4.935683 4.194225 3.596329 25 C 3.321138 5.090511 4.408882 4.796604 3.729302 26 H 3.885707 5.646513 5.101052 5.842994 4.786816 27 H 2.328787 4.088020 3.366798 4.431456 3.787999 28 H 4.006752 5.721568 4.736244 4.950837 3.219772 29 C 5.207065 6.850910 6.447878 5.348893 4.286272 30 H 5.755600 7.273886 7.028917 5.391998 4.670953 31 H 5.616939 7.304528 6.979262 6.313074 5.250920 32 H 5.696830 7.362336 6.709825 5.510234 3.871756 33 C 3.450633 4.895427 5.058592 4.602767 4.864220 34 H 4.192190 5.423454 5.745920 4.625062 5.207279 35 H 2.512042 3.837384 4.191564 4.212746 4.921182 36 H 3.998069 5.460531 5.690462 5.678243 5.750147 37 Br 4.081205 3.043712 3.193534 3.292529 5.602617 21 22 23 24 25 21 H 0.000000 22 H 3.194824 0.000000 23 O 3.780144 1.466179 0.000000 24 C 5.039999 2.462154 1.385164 0.000000 25 C 5.317549 2.995316 2.439533 1.552098 0.000000 26 H 6.406715 4.028530 3.395748 2.224119 1.099521 27 H 5.175570 2.722562 2.741776 2.191044 1.097392 28 H 4.921405 3.280297 2.687346 2.183108 1.097261 29 C 5.813066 3.778900 2.382788 1.551419 2.511405 30 H 5.998377 4.053043 2.633544 2.182832 3.474121 31 H 6.838775 4.654074 3.354571 2.224003 2.778011 32 H 5.475329 4.030135 2.644428 2.182530 2.754214 33 C 6.071751 3.038575 2.426669 1.552841 2.520729 34 H 6.243093 3.348665 2.666821 2.183022 3.480545 35 H 5.954717 2.766501 2.726563 2.190233 2.767443 36 H 7.069919 4.061931 3.387859 2.227111 2.796030 37 Br 4.947057 4.315263 5.764179 6.594682 6.732708 26 27 28 29 30 26 H 0.000000 27 H 1.775012 0.000000 28 H 1.779140 1.771093 0.000000 29 C 2.766739 3.478459 2.765323 0.000000 30 H 3.783614 4.332520 3.767800 1.097270 0.000000 31 H 2.579143 3.788193 3.139378 1.099595 1.780087 32 H 3.106102 3.768614 2.553263 1.097516 1.771974 33 C 2.794820 2.767066 3.481073 2.517201 2.766004 34 H 3.807847 3.771138 4.328856 2.772133 2.567800 35 H 3.141303 2.560024 3.770557 3.482087 3.778060 36 H 2.620409 3.138642 3.810422 2.776843 3.123060 37 Br 7.612666 5.897969 7.050406 8.037569 8.233913 31 32 33 34 35 31 H 0.000000 32 H 1.780124 0.000000 33 C 2.781088 3.478528 0.000000 34 H 3.141774 3.775907 1.097425 0.000000 35 H 3.791316 4.333354 1.097680 1.771414 0.000000 36 H 2.587638 3.791039 1.099634 1.779607 1.775285 37 Br 8.811062 8.337048 6.545072 6.742099 5.676031 36 37 36 H 0.000000 37 Br 7.438132 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551084 2.329800 -0.313224 2 6 0 -0.702790 3.600107 0.531777 3 6 0 -1.613225 4.651299 -0.112488 4 1 0 -1.707401 5.544357 0.517018 5 1 0 -1.221443 4.970086 -1.086711 6 1 0 -2.621464 4.251485 -0.278268 7 1 0 -1.101277 3.331290 1.521104 8 1 0 0.289221 4.039092 0.714482 9 6 0 0.372881 1.279024 0.316713 10 1 0 1.391024 1.686564 0.424455 11 1 0 0.016670 1.062834 1.334337 12 6 0 0.426958 -0.011154 -0.504287 13 6 0 1.264199 -1.089450 -0.041367 14 1 0 1.389144 -1.901370 -0.754212 15 6 0 1.217602 -1.548421 1.393888 16 1 0 0.220199 -1.969731 1.590656 17 1 0 1.960330 -2.324268 1.591571 18 1 0 1.376383 -0.725108 2.094815 19 1 0 0.624730 0.206783 -1.562081 20 1 0 -1.529357 1.861719 -0.482802 21 1 0 -0.162271 2.603094 -1.306845 22 1 0 -0.746782 -0.447386 -0.558636 23 8 0 -2.169435 -0.572946 -0.890254 24 6 0 -2.971421 -1.414654 -0.137244 25 6 0 -2.960870 -1.041430 1.369275 26 1 0 -3.635155 -1.668359 1.970313 27 1 0 -1.949399 -1.145435 1.782044 28 1 0 -3.264532 0.005490 1.494699 29 6 0 -4.429337 -1.289998 -0.652846 30 1 0 -4.470597 -1.550192 -1.718021 31 1 0 -5.132331 -1.940037 -0.112145 32 1 0 -4.772193 -0.252525 -0.549693 33 6 0 -2.525949 -2.895104 -0.282635 34 1 0 -2.520030 -3.177552 -1.343074 35 1 0 -1.505731 -3.024639 0.101130 36 1 0 -3.179100 -3.596929 0.255910 37 35 0 3.555573 -0.476452 -0.226382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5010915 0.2635344 0.1871967 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.6078348150 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000013 -0.000007 0.000105 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= 20845488. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1258. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1981 1231. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1260. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-15 for 2605 2373. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -3080.64350117 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0068 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 -0.000002778 -0.000004325 0.000000333 2 6 0.000002703 -0.000005991 -0.000004353 3 6 0.000001652 -0.000007688 -0.000005559 4 1 0.000003717 -0.000007786 -0.000006818 5 1 0.000001211 -0.000006071 -0.000008174 6 1 0.000002408 -0.000006355 -0.000006058 7 1 0.000004994 -0.000005025 -0.000002528 8 1 0.000000522 -0.000004852 -0.000005599 9 6 0.000003314 0.000003477 -0.000003581 10 1 -0.000001212 -0.000000788 -0.000003119 11 1 0.000002369 -0.000001653 -0.000000435 12 6 -0.000020459 -0.000021606 0.000013953 13 6 -0.000049233 0.000083630 0.000024703 14 1 -0.000009305 -0.000001871 0.000002648 15 6 0.000065864 -0.000036677 -0.000030413 16 1 -0.000000482 -0.000001518 0.000004386 17 1 0.000001460 -0.000005216 0.000001841 18 1 -0.000005420 -0.000005186 -0.000000144 19 1 0.000001153 0.000010316 -0.000009092 20 1 -0.000000350 -0.000001983 -0.000003872 21 1 0.000002423 0.000001420 -0.000008915 22 1 0.000010646 0.000011711 0.000002484 23 8 -0.000012147 -0.000003970 0.000002470 24 6 0.000005087 -0.000000255 -0.000003190 25 6 -0.000000914 -0.000004294 0.000004027 26 1 0.000003565 0.000000694 0.000006577 27 1 -0.000000132 0.000001999 0.000003294 28 1 0.000004642 -0.000000552 0.000003016 29 6 -0.000001069 0.000003920 0.000001948 30 1 -0.000002140 0.000003302 0.000001333 31 1 -0.000000155 0.000002073 0.000004890 32 1 0.000000955 -0.000001759 0.000002184 33 6 -0.000001662 0.000006897 0.000004666 34 1 -0.000002191 0.000007854 0.000005035 35 1 -0.000002248 0.000005913 0.000005110 36 1 0.000000085 0.000005152 0.000005477 37 35 -0.000006872 -0.000012938 0.000001473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083630 RMS 0.000013442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081178 RMS 0.000007494 Search for a saddle point. Step number 116 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 38 39 41 42 43 45 47 48 49 50 51 52 54 55 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 78 79 80 81 82 84 85 86 88 89 90 91 93 94 95 96 97 98 99 100 101 102 105 106 107 108 109 110 111 112 113 114 115 116 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 --- -0.02520 0.00170 0.00209 0.00240 0.00263 Eigenvalues --- 0.00315 0.00364 0.00383 0.00417 0.00698 Eigenvalues --- 0.00820 0.01699 0.02015 0.02341 0.02969 Eigenvalues --- 0.03369 0.03445 0.03631 0.03947 0.04020 Eigenvalues --- 0.04052 0.04182 0.04214 0.04456 0.04591 Eigenvalues --- 0.04614 0.04630 0.04718 0.04725 0.04841 Eigenvalues --- 0.04916 0.04929 0.05052 0.05862 0.06197 Eigenvalues --- 0.06426 0.06623 0.07066 0.07168 0.07509 Eigenvalues --- 0.07689 0.07742 0.07996 0.08741 0.09894 Eigenvalues --- 0.10061 0.11235 0.11768 0.11843 0.12032 Eigenvalues --- 0.12316 0.12495 0.12576 0.12802 0.12950 Eigenvalues --- 0.13440 0.13636 0.13680 0.14386 0.14535 Eigenvalues --- 0.14623 0.14831 0.16137 0.16562 0.17225 Eigenvalues --- 0.17801 0.18600 0.19238 0.20356 0.22223 Eigenvalues --- 0.23130 0.24385 0.24779 0.25835 0.27964 Eigenvalues --- 0.28494 0.29635 0.31474 0.31956 0.32294 Eigenvalues --- 0.32326 0.32488 0.32700 0.32797 0.32908 Eigenvalues --- 0.33044 0.33063 0.33245 0.33292 0.33333 Eigenvalues --- 0.33460 0.33601 0.33654 0.33728 0.33921 Eigenvalues --- 0.33994 0.34091 0.34161 0.34331 0.34464 Eigenvalues --- 0.34490 0.37793 0.43026 0.54282 1.12068 Eigenvectors required to have negative eigenvalues: R24 R16 R19 R23 R18 1 -0.71517 0.39018 0.32552 0.22505 0.10417 R14 D53 A44 D38 A71 1 -0.10248 -0.09721 -0.09343 -0.08797 -0.08782 RFO step: Lambda0=1.420207908D-09 Lambda=-2.18123784D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022441 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89734 0.00000 0.00000 -0.00000 -0.00000 2.89734 R2 2.89977 0.00000 0.00000 -0.00000 -0.00000 2.89976 R3 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 R4 2.08140 -0.00000 0.00000 0.00000 0.00000 2.08140 R5 2.89626 0.00000 0.00000 -0.00000 -0.00000 2.89626 R6 2.07855 -0.00000 0.00000 0.00000 0.00000 2.07855 R7 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 R8 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 R9 2.07373 0.00000 0.00000 -0.00000 -0.00000 2.07373 R10 2.07344 -0.00000 0.00000 0.00000 0.00000 2.07344 R11 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 R12 2.07800 -0.00000 0.00000 0.00000 0.00000 2.07800 R13 2.89167 -0.00000 0.00000 -0.00000 -0.00000 2.89167 R14 2.72409 -0.00000 0.00000 0.00002 0.00002 2.72411 R15 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 R16 2.36851 0.00001 0.00000 -0.00013 -0.00013 2.36838 R17 2.05535 -0.00000 0.00000 -0.00000 -0.00000 2.05535 R18 2.84890 -0.00008 0.00000 -0.00010 -0.00010 2.84880 R19 4.49596 0.00002 0.00000 -0.00001 -0.00001 4.49595 R20 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07959 R21 2.06375 -0.00000 0.00000 0.00001 0.00001 2.06376 R22 2.06522 -0.00000 0.00000 0.00000 0.00000 2.06522 R23 6.03490 -0.00001 0.00000 -0.00010 -0.00010 6.03480 R24 2.77068 -0.00000 0.00000 0.00018 0.00018 2.77086 R25 2.61758 0.00000 0.00000 -0.00002 -0.00002 2.61756 R26 2.93304 -0.00000 0.00000 0.00000 0.00000 2.93304 R27 2.93176 -0.00000 0.00000 0.00001 0.00001 2.93177 R28 2.93444 -0.00000 0.00000 0.00001 0.00001 2.93445 R29 2.07779 -0.00000 0.00000 0.00000 0.00000 2.07780 R30 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 R31 2.07352 0.00000 0.00000 0.00000 0.00000 2.07353 R32 2.07354 0.00000 0.00000 0.00000 0.00000 2.07354 R33 2.07793 -0.00000 0.00000 0.00000 0.00000 2.07793 R34 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 R35 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 R36 2.07431 -0.00000 0.00000 0.00001 0.00001 2.07432 R37 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A1 1.98306 0.00000 0.00000 -0.00001 -0.00001 1.98305 A2 1.92866 0.00000 0.00000 0.00001 0.00001 1.92867 A3 1.90343 0.00000 0.00000 0.00001 0.00001 1.90345 A4 1.88394 -0.00000 0.00000 0.00000 0.00000 1.88394 A5 1.90465 0.00000 0.00000 0.00000 0.00000 1.90466 A6 1.85569 -0.00000 0.00000 -0.00003 -0.00003 1.85565 A7 1.97726 0.00000 0.00000 0.00000 0.00000 1.97727 A8 1.90612 0.00000 0.00000 0.00000 0.00000 1.90612 A9 1.91021 -0.00000 0.00000 -0.00000 -0.00000 1.91020 A10 1.90764 -0.00000 0.00000 -0.00000 -0.00000 1.90764 A11 1.90900 0.00000 0.00000 0.00000 0.00000 1.90900 A12 1.84922 0.00000 0.00000 0.00000 0.00000 1.84922 A13 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A14 1.93944 0.00000 0.00000 -0.00000 -0.00000 1.93944 A15 1.93847 -0.00000 0.00000 -0.00000 -0.00000 1.93847 A16 1.87936 -0.00000 0.00000 0.00000 0.00000 1.87936 A17 1.88026 -0.00000 0.00000 -0.00000 -0.00000 1.88026 A18 1.87526 -0.00000 0.00000 -0.00000 -0.00000 1.87526 A19 1.92114 0.00000 0.00000 -0.00000 -0.00000 1.92114 A20 1.89598 -0.00000 0.00000 -0.00000 -0.00000 1.89597 A21 1.95885 -0.00000 0.00000 0.00001 0.00001 1.95885 A22 1.85618 -0.00000 0.00000 0.00001 0.00001 1.85619 A23 1.90882 -0.00000 0.00000 -0.00000 -0.00000 1.90882 A24 1.92006 0.00000 0.00000 -0.00001 -0.00001 1.92005 A25 2.07022 -0.00000 0.00000 0.00001 0.00001 2.07022 A26 1.93468 0.00000 0.00000 -0.00001 -0.00001 1.93468 A27 1.85837 -0.00001 0.00000 -0.00002 -0.00002 1.85835 A28 1.93183 -0.00000 0.00000 -0.00002 -0.00002 1.93181 A29 1.87285 0.00001 0.00000 0.00004 0.00004 1.87289 A30 1.76806 -0.00001 0.00000 0.00000 0.00000 1.76807 A31 1.99835 0.00001 0.00000 0.00000 0.00000 1.99835 A32 2.11240 0.00000 0.00000 -0.00000 -0.00000 2.11239 A33 1.91949 -0.00001 0.00000 -0.00006 -0.00006 1.91943 A34 1.98258 -0.00000 0.00000 0.00001 0.00001 1.98260 A35 1.60153 -0.00000 0.00000 -0.00001 -0.00001 1.60152 A36 1.75406 0.00001 0.00000 0.00005 0.00005 1.75412 A37 1.89104 -0.00000 0.00000 0.00000 0.00000 1.89104 A38 1.94722 -0.00001 0.00000 -0.00001 -0.00001 1.94721 A39 1.95709 0.00001 0.00000 0.00001 0.00001 1.95710 A40 1.88815 0.00000 0.00000 0.00001 0.00001 1.88816 A41 1.88118 -0.00000 0.00000 0.00000 0.00000 1.88118 A42 1.89683 -0.00000 0.00000 -0.00002 -0.00002 1.89682 A43 1.25731 -0.00000 0.00000 0.00007 0.00007 1.25738 A44 2.08389 0.00003 0.00000 0.00010 0.00010 2.08400 A45 1.95800 -0.00000 0.00000 -0.00001 -0.00001 1.95799 A46 1.89082 -0.00000 0.00000 0.00001 0.00001 1.89083 A47 1.94157 0.00001 0.00000 0.00002 0.00002 1.94159 A48 1.88562 0.00000 0.00000 -0.00000 -0.00000 1.88562 A49 1.89461 -0.00000 0.00000 -0.00001 -0.00001 1.89460 A50 1.89133 -0.00000 0.00000 -0.00000 -0.00000 1.89133 A51 1.97067 -0.00000 0.00000 0.00000 0.00000 1.97068 A52 1.92684 0.00000 0.00000 -0.00000 -0.00000 1.92683 A53 1.91612 -0.00000 0.00000 -0.00000 -0.00000 1.91612 A54 1.88135 -0.00000 0.00000 -0.00001 -0.00001 1.88135 A55 1.88791 -0.00000 0.00000 -0.00001 -0.00001 1.88790 A56 1.87812 0.00000 0.00000 0.00002 0.00002 1.87814 A57 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A58 1.97129 -0.00000 0.00000 0.00001 0.00001 1.97129 A59 1.91589 -0.00000 0.00000 -0.00001 -0.00001 1.91588 A60 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A61 1.87931 0.00000 0.00000 -0.00000 -0.00000 1.87931 A62 1.88902 0.00000 0.00000 0.00001 0.00001 1.88903 A63 1.91495 -0.00000 0.00000 -0.00001 -0.00001 1.91493 A64 1.92453 0.00000 0.00000 0.00001 0.00001 1.92454 A65 1.97385 -0.00000 0.00000 0.00000 0.00000 1.97385 A66 1.87805 0.00000 0.00000 0.00001 0.00001 1.87807 A67 1.88829 -0.00000 0.00000 0.00000 0.00000 1.88829 A68 1.88128 -0.00000 0.00000 -0.00001 -0.00001 1.88127 A69 0.74692 -0.00001 0.00000 -0.00000 -0.00000 0.74692 A70 2.89273 -0.00001 0.00000 -0.00007 -0.00007 2.89266 A71 2.93469 -0.00003 0.00000 0.00004 0.00004 2.93474 D1 3.12916 -0.00000 0.00000 -0.00023 -0.00023 3.12893 D2 -1.02339 -0.00000 0.00000 -0.00023 -0.00023 -1.02362 D3 0.99378 -0.00000 0.00000 -0.00023 -0.00023 0.99355 D4 -1.03345 -0.00000 0.00000 -0.00022 -0.00022 -1.03367 D5 1.09719 -0.00000 0.00000 -0.00022 -0.00022 1.09697 D6 3.11436 -0.00000 0.00000 -0.00022 -0.00022 3.11414 D7 1.00037 -0.00000 0.00000 -0.00024 -0.00024 1.00013 D8 3.13101 -0.00000 0.00000 -0.00024 -0.00024 3.13077 D9 -1.13500 -0.00000 0.00000 -0.00024 -0.00024 -1.13524 D10 -1.07895 0.00000 0.00000 0.00037 0.00037 -1.07858 D11 0.94690 0.00000 0.00000 0.00038 0.00038 0.94728 D12 3.07389 0.00000 0.00000 0.00037 0.00037 3.07426 D13 3.05890 -0.00000 0.00000 0.00036 0.00036 3.05926 D14 -1.19843 -0.00000 0.00000 0.00036 0.00036 -1.19807 D15 0.92855 0.00000 0.00000 0.00035 0.00035 0.92891 D16 1.04916 0.00000 0.00000 0.00039 0.00039 1.04955 D17 3.07501 0.00000 0.00000 0.00040 0.00040 3.07541 D18 -1.08119 0.00000 0.00000 0.00039 0.00039 -1.08080 D19 3.13521 -0.00000 0.00000 -0.00011 -0.00011 3.13509 D20 -1.04991 -0.00000 0.00000 -0.00011 -0.00011 -1.05002 D21 1.03665 -0.00000 0.00000 -0.00011 -0.00011 1.03654 D22 1.00542 -0.00000 0.00000 -0.00012 -0.00012 1.00530 D23 3.10349 -0.00000 0.00000 -0.00011 -0.00011 3.10337 D24 -1.09314 -0.00000 0.00000 -0.00012 -0.00012 -1.09326 D25 -1.01194 -0.00000 0.00000 -0.00012 -0.00012 -1.01205 D26 1.08613 -0.00000 0.00000 -0.00011 -0.00011 1.08602 D27 -3.11049 -0.00000 0.00000 -0.00012 -0.00012 -3.11061 D28 3.13341 -0.00000 0.00000 -0.00006 -0.00006 3.13335 D29 0.87026 -0.00000 0.00000 -0.00003 -0.00003 0.87023 D30 -1.03827 0.00001 0.00000 -0.00002 -0.00002 -1.03829 D31 0.99607 -0.00000 0.00000 -0.00006 -0.00006 0.99601 D32 -1.26708 -0.00000 0.00000 -0.00004 -0.00004 -1.26712 D33 3.10757 0.00001 0.00000 -0.00002 -0.00002 3.10755 D34 -1.03658 -0.00000 0.00000 -0.00007 -0.00007 -1.03665 D35 2.98345 -0.00000 0.00000 -0.00004 -0.00004 2.98341 D36 1.07492 0.00001 0.00000 -0.00003 -0.00003 1.07490 D37 -2.96576 0.00000 0.00000 0.00005 0.00005 -2.96571 D38 0.84000 -0.00000 0.00000 0.00003 0.00003 0.84003 D39 -1.19198 -0.00001 0.00000 0.00001 0.00001 -1.19197 D40 -0.70130 0.00000 0.00000 0.00003 0.00003 -0.70127 D41 3.10446 0.00000 0.00000 0.00001 0.00001 3.10446 D42 1.07247 -0.00000 0.00000 -0.00001 -0.00001 1.07246 D43 1.21331 0.00000 0.00000 0.00005 0.00005 1.21335 D44 -1.26412 -0.00000 0.00000 0.00002 0.00002 -1.26410 D45 2.98709 -0.00001 0.00000 0.00000 0.00000 2.98709 D46 -1.65695 -0.00000 0.00000 0.00005 0.00005 -1.65689 D47 0.63985 0.00001 0.00000 0.00006 0.00006 0.63991 D48 2.66206 -0.00000 0.00000 0.00007 0.00007 2.66213 D49 1.13288 0.00000 0.00000 -0.00009 -0.00009 1.13280 D50 -3.07358 0.00000 0.00000 -0.00008 -0.00008 -3.07366 D51 -0.94116 0.00000 0.00000 -0.00010 -0.00010 -0.94126 D52 -1.35002 -0.00000 0.00000 -0.00011 -0.00011 -1.35013 D53 0.72670 -0.00000 0.00000 -0.00010 -0.00010 0.72660 D54 2.85913 -0.00000 0.00000 -0.00012 -0.00012 2.85901 D55 -3.03613 -0.00000 0.00000 -0.00013 -0.00013 -3.03625 D56 -0.95941 -0.00000 0.00000 -0.00012 -0.00012 -0.95953 D57 1.17302 -0.00000 0.00000 -0.00014 -0.00014 1.17288 D58 1.80156 -0.00000 0.00000 0.00002 0.00002 1.80158 D59 -2.44117 -0.00000 0.00000 0.00000 0.00000 -2.44116 D60 -0.44467 -0.00000 0.00000 0.00002 0.00002 -0.44465 D61 -0.78939 -0.00000 0.00000 0.00007 0.00007 -0.78931 D62 -2.86923 -0.00000 0.00000 0.00006 0.00006 -2.86917 D63 1.37148 -0.00001 0.00000 0.00006 0.00006 1.37154 D64 0.66030 -0.00002 0.00000 -0.00009 -0.00009 0.66021 D65 1.00558 -0.00000 0.00000 -0.00001 -0.00001 1.00557 D66 3.08554 -0.00000 0.00000 -0.00001 -0.00001 3.08552 D67 -1.12053 -0.00000 0.00000 -0.00001 -0.00001 -1.12053 D68 3.08824 -0.00000 0.00000 -0.00002 -0.00002 3.08822 D69 -1.08764 -0.00000 0.00000 -0.00003 -0.00003 -1.08767 D70 0.98015 -0.00000 0.00000 -0.00001 -0.00001 0.98013 D71 1.00523 -0.00000 0.00000 -0.00002 -0.00002 1.00521 D72 3.11254 -0.00000 0.00000 -0.00003 -0.00003 3.11251 D73 -1.10286 0.00000 0.00000 -0.00001 -0.00001 -1.10287 D74 -1.04224 0.00000 0.00000 -0.00001 -0.00001 -1.04225 D75 1.06507 0.00000 0.00000 -0.00002 -0.00002 1.06505 D76 3.13286 0.00000 0.00000 -0.00000 -0.00000 3.13285 D77 1.01858 0.00000 0.00000 0.00004 0.00004 1.01862 D78 3.12913 0.00000 0.00000 0.00005 0.00005 3.12917 D79 -1.04430 0.00000 0.00000 0.00005 0.00005 -1.04425 D80 -3.13958 -0.00000 0.00000 0.00003 0.00003 -3.13955 D81 -1.02903 -0.00000 0.00000 0.00004 0.00004 -1.02899 D82 1.08073 0.00000 0.00000 0.00004 0.00004 1.08077 D83 -1.09000 -0.00000 0.00000 0.00002 0.00002 -1.08998 D84 1.02055 -0.00000 0.00000 0.00003 0.00003 1.02058 D85 3.13031 -0.00000 0.00000 0.00003 0.00003 3.13035 D86 -0.97236 -0.00000 0.00000 0.00022 0.00022 -0.97214 D87 1.09322 0.00000 0.00000 0.00023 0.00023 1.09345 D88 -3.08223 0.00000 0.00000 0.00023 0.00023 -3.08201 D89 -3.13491 -0.00000 0.00000 0.00023 0.00023 -3.13469 D90 -1.06933 0.00000 0.00000 0.00024 0.00024 -1.06910 D91 1.03840 0.00000 0.00000 0.00023 0.00023 1.03863 D92 1.10446 -0.00000 0.00000 0.00024 0.00024 1.10469 D93 -3.11315 0.00000 0.00000 0.00024 0.00024 -3.11290 D94 -1.00542 0.00000 0.00000 0.00024 0.00024 -1.00517 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000909 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-1.019607D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5345 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0977 -DE/DX = 0.0 ! ! R4 R(1,21) 1.1014 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5326 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0999 -DE/DX = 0.0 ! ! R7 R(2,8) 1.1001 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0967 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0974 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0972 -DE/DX = 0.0 ! ! R11 R(9,10) 1.102 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5302 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4415 -DE/DX = 0.0 ! ! R15 R(12,19) 1.098 -DE/DX = 0.0 ! ! R16 R(12,22) 1.2534 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0876 -DE/DX = 0.0 ! ! R18 R(13,15) 1.5076 -DE/DX = -0.0001 ! ! R19 R(13,37) 2.3792 -DE/DX = 0.0 ! ! R20 R(15,16) 1.1005 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0921 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0929 -DE/DX = 0.0 ! ! R23 R(18,37) 3.1935 -DE/DX = 0.0 ! ! R24 R(22,23) 1.4662 -DE/DX = 0.0 ! ! R25 R(23,24) 1.3852 -DE/DX = 0.0 ! ! R26 R(24,25) 1.5521 -DE/DX = 0.0 ! ! R27 R(24,29) 1.5514 -DE/DX = 0.0 ! ! R28 R(24,33) 1.5528 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0995 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0974 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0973 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0973 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0996 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0975 -DE/DX = 0.0 ! ! R35 R(33,34) 1.0974 -DE/DX = 0.0 ! ! R36 R(33,35) 1.0977 -DE/DX = 0.0 ! ! R37 R(33,36) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.6208 -DE/DX = 0.0 ! ! A2 A(2,1,20) 110.5039 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.0587 -DE/DX = 0.0 ! ! A4 A(9,1,20) 107.9417 -DE/DX = 0.0 ! ! A5 A(9,1,21) 109.1286 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.323 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2888 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.2127 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.4468 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.2999 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.3778 -DE/DX = 0.0 ! ! A12 A(7,2,8) 105.9524 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.6074 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.122 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.0664 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.6794 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.7312 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.4447 -DE/DX = 0.0 ! ! A19 A(1,9,10) 110.0732 -DE/DX = 0.0 ! ! A20 A(1,9,11) 108.6314 -DE/DX = 0.0 ! ! A21 A(1,9,12) 112.2336 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3513 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.3676 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.0111 -DE/DX = 0.0 ! ! A25 A(9,12,13) 118.6148 -DE/DX = 0.0 ! ! A26 A(9,12,19) 110.8491 -DE/DX = 0.0 ! ! A27 A(9,12,22) 106.4767 -DE/DX = 0.0 ! ! A28 A(13,12,19) 110.6857 -DE/DX = 0.0 ! ! A29 A(13,12,22) 107.3064 -DE/DX = 0.0 ! ! A30 A(19,12,22) 101.3026 -DE/DX = 0.0 ! ! A31 A(12,13,14) 114.497 -DE/DX = 0.0 ! ! A32 A(12,13,15) 121.0313 -DE/DX = 0.0 ! ! A33 A(12,13,37) 109.9786 -DE/DX = 0.0 ! ! A34 A(14,13,15) 113.5936 -DE/DX = 0.0 ! ! A35 A(14,13,37) 91.761 -DE/DX = 0.0 ! ! A36 A(15,13,37) 100.5005 -DE/DX = 0.0 ! ! A37 A(13,15,16) 108.3485 -DE/DX = 0.0 ! ! A38 A(13,15,17) 111.5672 -DE/DX = 0.0 ! ! A39 A(13,15,18) 112.1328 -DE/DX = 0.0 ! ! A40 A(16,15,17) 108.183 -DE/DX = 0.0 ! ! A41 A(16,15,18) 107.7835 -DE/DX = 0.0 ! ! A42 A(17,15,18) 108.6806 -DE/DX = 0.0 ! ! A43 A(15,18,37) 72.0388 -DE/DX = 0.0 ! ! A44 A(22,23,24) 119.3982 -DE/DX = 0.0 ! ! A45 A(23,24,25) 112.1854 -DE/DX = 0.0 ! ! A46 A(23,24,29) 108.3362 -DE/DX = 0.0 ! ! A47 A(23,24,33) 111.2438 -DE/DX = 0.0 ! ! A48 A(25,24,29) 108.0381 -DE/DX = 0.0 ! ! A49 A(25,24,33) 108.5532 -DE/DX = 0.0 ! ! A50 A(29,24,33) 108.3652 -DE/DX = 0.0 ! ! A51 A(24,25,26) 112.9113 -DE/DX = 0.0 ! ! A52 A(24,25,27) 110.3996 -DE/DX = 0.0 ! ! A53 A(24,25,28) 109.7856 -DE/DX = 0.0 ! ! A54 A(26,25,27) 107.7936 -DE/DX = 0.0 ! ! A55 A(26,25,28) 108.1693 -DE/DX = 0.0 ! ! A56 A(27,25,28) 107.6084 -DE/DX = 0.0 ! ! A57 A(24,29,30) 109.8102 -DE/DX = 0.0 ! ! A58 A(24,29,31) 112.9463 -DE/DX = 0.0 ! ! A59 A(24,29,32) 109.7723 -DE/DX = 0.0 ! ! A60 A(30,29,31) 108.2475 -DE/DX = 0.0 ! ! A61 A(30,29,32) 107.6768 -DE/DX = 0.0 ! ! A62 A(31,29,32) 108.2331 -DE/DX = 0.0 ! ! A63 A(24,33,34) 109.7183 -DE/DX = 0.0 ! ! A64 A(24,33,35) 110.2675 -DE/DX = 0.0 ! ! A65 A(24,33,36) 113.0934 -DE/DX = 0.0 ! ! A66 A(34,33,35) 107.6046 -DE/DX = 0.0 ! ! A67 A(34,33,36) 108.1908 -DE/DX = 0.0 ! ! A68 A(35,33,36) 107.7891 -DE/DX = 0.0 ! ! A69 A(13,37,18) 42.7956 -DE/DX = 0.0 ! ! A70 L(12,22,23,3,-1) 165.7412 -DE/DX = 0.0 ! ! A71 L(12,22,23,3,-2) 168.1455 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 179.2874 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -58.6358 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 56.9397 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) -59.2124 -DE/DX = 0.0 ! ! D5 D(20,1,2,7) 62.8644 -DE/DX = 0.0 ! ! D6 D(20,1,2,8) 178.4398 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 57.3171 -DE/DX = 0.0 ! ! D8 D(21,1,2,7) 179.3938 -DE/DX = 0.0 ! ! D9 D(21,1,2,8) -65.0307 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -61.8192 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 54.2534 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) 176.1207 -DE/DX = 0.0 ! ! D13 D(20,1,9,10) 175.2622 -DE/DX = 0.0 ! ! D14 D(20,1,9,11) -68.6651 -DE/DX = 0.0 ! ! D15 D(20,1,9,12) 53.2021 -DE/DX = 0.0 ! ! D16 D(21,1,9,10) 60.1124 -DE/DX = 0.0 ! ! D17 D(21,1,9,11) 176.185 -DE/DX = 0.0 ! ! D18 D(21,1,9,12) -61.9477 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 179.6342 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -60.1553 -DE/DX = 0.0 ! ! D21 D(1,2,3,6) 59.3958 -DE/DX = 0.0 ! ! D22 D(7,2,3,4) 57.606 -DE/DX = 0.0 ! ! D23 D(7,2,3,5) 177.8166 -DE/DX = 0.0 ! ! D24 D(7,2,3,6) -62.6323 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -57.9797 -DE/DX = 0.0 ! ! D26 D(8,2,3,5) 62.2309 -DE/DX = 0.0 ! ! D27 D(8,2,3,6) -178.218 -DE/DX = 0.0 ! ! D28 D(1,9,12,13) 179.5314 -DE/DX = 0.0 ! ! D29 D(1,9,12,19) 49.8622 -DE/DX = 0.0 ! ! D30 D(1,9,12,22) -59.4884 -DE/DX = 0.0 ! ! D31 D(10,9,12,13) 57.0706 -DE/DX = 0.0 ! ! D32 D(10,9,12,19) -72.5986 -DE/DX = 0.0 ! ! D33 D(10,9,12,22) 178.0508 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -59.3916 -DE/DX = 0.0 ! ! D35 D(11,9,12,19) 170.9392 -DE/DX = 0.0 ! ! D36 D(11,9,12,22) 61.5886 -DE/DX = 0.0 ! ! D37 D(9,12,13,14) -169.9255 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) 48.1285 -DE/DX = 0.0 ! ! D39 D(9,12,13,37) -68.2956 -DE/DX = 0.0 ! ! D40 D(19,12,13,14) -40.1817 -DE/DX = 0.0 ! ! D41 D(19,12,13,15) 177.8723 -DE/DX = 0.0 ! ! D42 D(19,12,13,37) 61.4482 -DE/DX = 0.0 ! ! D43 D(22,12,13,14) 69.5175 -DE/DX = 0.0 ! ! D44 D(22,12,13,15) -72.4285 -DE/DX = 0.0 ! ! D45 D(22,12,13,37) 171.1474 -DE/DX = 0.0 ! ! D46 D(9,12,23,24) -94.936 -DE/DX = 0.0 ! ! D47 D(13,12,23,24) 36.6606 -DE/DX = 0.0 ! ! D48 D(19,12,23,24) 152.525 -DE/DX = 0.0 ! ! D49 D(12,13,15,16) 64.9095 -DE/DX = 0.0 ! ! D50 D(12,13,15,17) -176.1034 -DE/DX = 0.0 ! ! D51 D(12,13,15,18) -53.9243 -DE/DX = 0.0 ! ! D52 D(14,13,15,16) -77.3503 -DE/DX = 0.0 ! ! D53 D(14,13,15,17) 41.6368 -DE/DX = 0.0 ! ! D54 D(14,13,15,18) 163.8159 -DE/DX = 0.0 ! ! D55 D(37,13,15,16) -173.9572 -DE/DX = 0.0 ! ! D56 D(37,13,15,17) -54.9701 -DE/DX = 0.0 ! ! D57 D(37,13,15,18) 67.209 -DE/DX = 0.0 ! ! D58 D(12,13,37,18) 103.222 -DE/DX = 0.0 ! ! D59 D(14,13,37,18) -139.8685 -DE/DX = 0.0 ! ! D60 D(15,13,37,18) -25.4779 -DE/DX = 0.0 ! ! D61 D(13,15,18,37) -45.2286 -DE/DX = 0.0 ! ! D62 D(16,15,18,37) -164.3949 -DE/DX = 0.0 ! ! D63 D(17,15,18,37) 78.5799 -DE/DX = 0.0 ! ! D64 D(15,18,37,13) 37.8321 -DE/DX = 0.0 ! ! D65 D(22,23,24,25) 57.6155 -DE/DX = 0.0 ! ! D66 D(22,23,24,29) 176.7883 -DE/DX = 0.0 ! ! D67 D(22,23,24,33) -64.2015 -DE/DX = 0.0 ! ! D68 D(23,24,25,26) 176.943 -DE/DX = 0.0 ! ! D69 D(23,24,25,27) -62.3172 -DE/DX = 0.0 ! ! D70 D(23,24,25,28) 56.1582 -DE/DX = 0.0 ! ! D71 D(29,24,25,26) 57.5954 -DE/DX = 0.0 ! ! D72 D(29,24,25,27) 178.3352 -DE/DX = 0.0 ! ! D73 D(29,24,25,28) -63.1894 -DE/DX = 0.0 ! ! D74 D(33,24,25,26) -59.7157 -DE/DX = 0.0 ! ! D75 D(33,24,25,27) 61.0241 -DE/DX = 0.0 ! ! D76 D(33,24,25,28) 179.4995 -DE/DX = 0.0 ! ! D77 D(23,24,29,30) 58.3601 -DE/DX = 0.0 ! ! D78 D(23,24,29,31) 179.2857 -DE/DX = 0.0 ! ! D79 D(23,24,29,32) -59.8339 -DE/DX = 0.0 ! ! D80 D(25,24,29,30) -179.8846 -DE/DX = 0.0 ! ! D81 D(25,24,29,31) -58.9589 -DE/DX = 0.0 ! ! D82 D(25,24,29,32) 61.9214 -DE/DX = 0.0 ! ! D83 D(33,24,29,30) -62.4522 -DE/DX = 0.0 ! ! D84 D(33,24,29,31) 58.4734 -DE/DX = 0.0 ! ! D85 D(33,24,29,32) 179.3538 -DE/DX = 0.0 ! ! D86 D(23,24,33,34) -55.7121 -DE/DX = 0.0 ! ! D87 D(23,24,33,35) 62.6369 -DE/DX = 0.0 ! ! D88 D(23,24,33,36) -176.599 -DE/DX = 0.0 ! ! D89 D(25,24,33,34) -179.6173 -DE/DX = 0.0 ! ! D90 D(25,24,33,35) -61.2683 -DE/DX = 0.0 ! ! D91 D(25,24,33,36) 59.4958 -DE/DX = 0.0 ! ! D92 D(29,24,33,34) 63.2808 -DE/DX = 0.0 ! ! D93 D(29,24,33,35) -178.3702 -DE/DX = 0.0 ! ! D94 D(29,24,33,36) -57.6061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225464 -0.099861 -0.231558 2 6 0 0.633414 -0.151258 1.245485 3 6 0 2.151052 -0.200622 1.453599 4 1 0 2.411911 -0.230200 2.518389 5 1 0 2.586592 -1.089028 0.978977 6 1 0 2.638164 0.679050 1.014533 7 1 0 0.223628 0.727402 1.764961 8 1 0 0.170825 -1.027748 1.722927 9 6 0 -1.293170 -0.067710 -0.449225 10 1 0 -1.752442 -0.984979 -0.046731 11 1 0 -1.713288 0.768149 0.128723 12 6 0 -1.663344 0.078950 -1.926718 13 6 0 -3.058221 0.113883 -2.288778 14 1 0 -3.248592 0.046037 -3.357483 15 6 0 -4.028545 1.007200 -1.558547 16 1 0 -3.745587 2.053728 -1.747611 17 1 0 -5.051758 0.861743 -1.911451 18 1 0 -4.004533 0.844918 -0.478063 19 1 0 -1.121725 -0.653367 -2.539825 20 1 0 0.655680 0.784718 -0.718701 21 1 0 0.646163 -0.974952 -0.751536 22 1 0 -1.149841 1.153669 -2.316860 23 8 0 -0.156274 2.158456 -2.707894 24 6 0 -0.525928 3.491933 -2.770134 25 6 0 -1.082034 4.009739 -1.416757 26 1 0 -1.329268 5.080907 -1.437276 27 1 0 -1.991641 3.460834 -1.141824 28 1 0 -0.342112 3.844504 -0.623539 29 6 0 0.729958 4.330458 -3.125844 30 1 0 1.146644 3.988904 -4.081728 31 1 0 0.518080 5.406359 -3.207408 32 1 0 1.500446 4.189514 -2.357062 33 6 0 -1.598684 3.727779 -3.867806 34 1 0 -1.227205 3.361590 -4.833337 35 1 0 -2.513961 3.169996 -3.631065 36 1 0 -1.871207 4.786742 -3.984100 37 35 0 -4.051860 -2.013026 -1.902343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533206 0.000000 3 C 2.560819 1.532637 0.000000 4 H 3.515643 2.188508 1.096676 0.000000 5 H 2.831743 2.182967 1.097373 1.771408 0.000000 6 H 2.824990 2.182149 1.097215 1.771865 1.769187 7 H 2.161123 1.099919 2.161744 2.504644 3.082335 8 H 2.164248 1.100079 2.162863 2.508249 2.528468 9 C 1.534491 2.567245 3.937140 4.749816 4.258568 10 H 2.174789 2.838524 4.254818 4.948875 4.459834 11 H 2.154531 2.756715 4.198445 4.870777 4.760358 12 C 2.544236 3.923132 5.104343 6.038398 5.279128 13 C 3.880777 5.117566 6.421902 7.290377 6.632430 14 H 4.675656 6.024633 7.236263 8.163545 7.358167 15 C 4.591632 5.562237 6.979920 7.722179 7.388724 16 H 4.765040 5.744235 7.078149 7.831339 7.576786 17 H 5.621014 6.581306 8.020764 8.747695 8.396694 18 H 4.341226 5.047131 6.535725 7.162776 7.021826 19 H 2.729356 4.202523 5.183000 6.184754 5.130632 20 H 1.097668 2.175908 2.815301 3.820099 3.181424 21 H 1.101430 2.160261 2.779730 3.790109 2.602490 22 H 2.794868 4.192032 5.190988 6.162856 5.463805 23 O 3.373123 4.646245 5.311029 6.294067 5.626942 24 C 4.462056 5.544557 6.216197 7.103073 6.687960 25 C 4.472478 5.229167 6.034810 6.757966 6.722781 26 H 5.541778 6.198781 6.954447 7.606022 7.696775 27 H 4.292166 5.063335 6.107732 6.812647 6.794061 28 H 4.004223 4.517855 5.185886 5.836057 5.956937 29 C 5.315932 6.261279 6.597082 7.448888 7.047515 30 H 5.691255 6.766354 7.014329 7.934940 7.312290 31 H 6.265761 7.122406 7.471936 8.254825 7.999663 32 H 4.953997 5.707223 5.849592 6.643392 6.338129 33 C 5.585754 6.795215 7.603303 8.516687 8.013082 34 H 5.938709 7.263201 7.976688 8.954998 8.254456 35 H 5.454637 6.687109 7.679662 8.581452 8.087485 36 H 6.508187 7.616137 8.403627 9.262677 8.889814 37 Br 4.974658 5.943634 7.281708 8.031294 7.295534 6 7 8 9 10 6 H 0.000000 7 H 2.528926 0.000000 8 H 3.082652 1.756447 0.000000 9 C 4.260942 2.799196 2.789838 0.000000 10 H 4.813803 3.181089 2.613900 1.101959 0.000000 11 H 4.441592 2.535858 3.052313 1.099629 1.762321 12 C 5.245384 4.196385 4.231887 1.530204 2.161998 13 C 6.609091 5.251641 5.274831 2.555844 2.817682 14 H 7.359968 6.225753 6.217394 3.506363 3.776577 15 C 7.153562 5.404162 5.704717 3.141386 3.381569 16 H 7.090237 5.463695 6.072759 3.492944 4.012400 17 H 8.229803 6.431465 6.637337 4.138716 4.215809 18 H 6.810344 4.787725 5.077878 2.860981 2.933680 19 H 5.342805 4.716744 4.470112 2.177842 2.592930 20 H 2.635434 2.521613 3.079231 2.144124 3.063074 21 H 3.134133 3.067458 2.520258 2.162288 2.500031 22 H 5.066796 4.327745 4.777302 2.236151 3.176543 23 O 4.884055 4.711547 5.467272 3.368967 4.417094 24 C 5.678688 5.363912 6.410973 4.318141 5.381821 25 C 5.553786 4.754137 6.066593 4.195985 5.222415 26 H 6.413130 5.623061 7.039377 5.242691 6.237601 27 H 5.815780 4.563821 5.747210 3.663083 4.584942 28 H 4.646012 3.967533 5.432112 4.029927 5.064152 29 C 5.840955 6.095765 7.248005 5.531837 6.625489 30 H 6.257128 6.758190 7.733889 5.966900 7.030321 31 H 6.683337 6.834017 8.113355 6.391685 7.482937 32 H 4.998541 5.532410 6.755296 5.437655 6.534086 33 C 7.147229 6.637104 7.550000 5.117204 6.069130 34 H 7.505644 7.251303 8.012826 5.566408 6.486920 35 H 7.370942 6.525163 7.313983 4.700763 5.539961 36 H 7.886311 7.342907 8.399307 6.032842 6.987828 37 Br 7.778937 6.264093 5.651940 3.675075 3.128498 11 12 13 14 15 11 H 0.000000 12 C 2.168485 0.000000 13 C 2.842749 1.441524 0.000000 14 H 3.877143 2.135693 1.087646 0.000000 15 C 2.874794 2.567368 1.507575 2.183652 0.000000 16 H 3.050177 2.875337 2.127988 2.620976 1.100469 17 H 3.913623 3.477693 2.162374 2.451080 1.092091 18 H 2.371473 2.857704 2.169932 3.082323 1.092866 19 H 3.080876 1.097970 2.098026 2.383546 3.488552 20 H 2.516031 2.708373 4.087569 4.769922 4.764117 21 H 3.062722 2.797424 4.155856 4.796092 5.141312 22 H 2.539089 1.253362 2.173444 2.591235 2.980508 23 O 3.521880 2.684369 3.574526 3.800883 4.200105 24 C 4.151167 3.695066 4.249168 4.430810 4.462081 25 C 3.646216 4.006131 4.454597 4.916434 4.209189 26 H 4.604314 5.036937 5.327819 5.720220 4.888343 27 H 2.990371 3.487259 3.695291 4.260271 3.216047 28 H 3.451084 4.198014 4.905894 5.509122 4.744926 29 C 5.408484 5.024053 5.729789 5.851391 6.011973 30 H 6.023319 5.275210 5.992607 5.948851 6.483794 31 H 6.133658 5.897462 6.453225 6.553121 6.537824 32 H 5.311586 5.204949 6.115298 6.381426 6.429191 33 C 4.974414 4.133516 4.205214 4.066676 4.317228 34 H 5.619987 4.406175 4.513867 4.154160 4.910694 35 H 4.532763 3.630828 3.381978 3.220815 3.356633 36 H 5.752334 5.141920 5.110649 4.976357 4.982205 37 Br 4.162822 3.175212 2.379158 2.646207 3.039820 16 17 18 19 20 16 H 0.000000 17 H 1.775881 0.000000 18 H 1.772012 1.775264 0.000000 19 H 3.852352 4.258588 3.847895 0.000000 20 H 4.694698 5.831246 4.666810 2.922969 0.000000 21 H 5.427019 6.097963 5.001568 2.535118 1.760002 22 H 2.805717 3.933768 3.409657 1.820957 2.439291 23 O 3.717026 5.126553 4.637524 2.977699 2.550159 24 C 3.671538 5.304561 4.935683 4.194225 3.596329 25 C 3.321138 5.090511 4.408882 4.796604 3.729302 26 H 3.885707 5.646513 5.101052 5.842994 4.786816 27 H 2.328787 4.088020 3.366798 4.431456 3.787999 28 H 4.006752 5.721568 4.736244 4.950837 3.219772 29 C 5.207065 6.850910 6.447878 5.348893 4.286272 30 H 5.755600 7.273886 7.028917 5.391998 4.670953 31 H 5.616939 7.304528 6.979262 6.313074 5.250920 32 H 5.696830 7.362336 6.709825 5.510234 3.871756 33 C 3.450633 4.895427 5.058592 4.602767 4.864220 34 H 4.192190 5.423454 5.745920 4.625062 5.207279 35 H 2.512042 3.837384 4.191564 4.212746 4.921182 36 H 3.998069 5.460531 5.690462 5.678243 5.750147 37 Br 4.081205 3.043712 3.193534 3.292529 5.602617 21 22 23 24 25 21 H 0.000000 22 H 3.194824 0.000000 23 O 3.780144 1.466179 0.000000 24 C 5.039999 2.462154 1.385164 0.000000 25 C 5.317549 2.995316 2.439533 1.552098 0.000000 26 H 6.406715 4.028530 3.395748 2.224119 1.099521 27 H 5.175570 2.722562 2.741776 2.191044 1.097392 28 H 4.921405 3.280297 2.687346 2.183108 1.097261 29 C 5.813066 3.778900 2.382788 1.551419 2.511405 30 H 5.998377 4.053043 2.633544 2.182832 3.474121 31 H 6.838775 4.654074 3.354571 2.224003 2.778011 32 H 5.475329 4.030135 2.644428 2.182530 2.754214 33 C 6.071751 3.038575 2.426669 1.552841 2.520729 34 H 6.243093 3.348665 2.666821 2.183022 3.480545 35 H 5.954717 2.766501 2.726563 2.190233 2.767443 36 H 7.069919 4.061931 3.387859 2.227111 2.796030 37 Br 4.947057 4.315263 5.764179 6.594682 6.732708 26 27 28 29 30 26 H 0.000000 27 H 1.775012 0.000000 28 H 1.779140 1.771093 0.000000 29 C 2.766739 3.478459 2.765323 0.000000 30 H 3.783614 4.332520 3.767800 1.097270 0.000000 31 H 2.579143 3.788193 3.139378 1.099595 1.780087 32 H 3.106102 3.768614 2.553263 1.097516 1.771974 33 C 2.794820 2.767066 3.481073 2.517201 2.766004 34 H 3.807847 3.771138 4.328856 2.772133 2.567800 35 H 3.141303 2.560024 3.770557 3.482087 3.778060 36 H 2.620409 3.138642 3.810422 2.776843 3.123060 37 Br 7.612666 5.897969 7.050406 8.037569 8.233913 31 32 33 34 35 31 H 0.000000 32 H 1.780124 0.000000 33 C 2.781088 3.478528 0.000000 34 H 3.141774 3.775907 1.097425 0.000000 35 H 3.791316 4.333354 1.097680 1.771414 0.000000 36 H 2.587638 3.791039 1.099634 1.779607 1.775285 37 Br 8.811062 8.337048 6.545072 6.742099 5.676031 36 37 36 H 0.000000 37 Br 7.438132 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551084 2.329800 -0.313224 2 6 0 -0.702790 3.600107 0.531777 3 6 0 -1.613225 4.651299 -0.112488 4 1 0 -1.707401 5.544357 0.517018 5 1 0 -1.221443 4.970086 -1.086711 6 1 0 -2.621464 4.251485 -0.278268 7 1 0 -1.101277 3.331290 1.521104 8 1 0 0.289221 4.039092 0.714482 9 6 0 0.372881 1.279024 0.316713 10 1 0 1.391024 1.686564 0.424455 11 1 0 0.016670 1.062834 1.334337 12 6 0 0.426958 -0.011154 -0.504287 13 6 0 1.264199 -1.089450 -0.041367 14 1 0 1.389144 -1.901370 -0.754212 15 6 0 1.217602 -1.548421 1.393888 16 1 0 0.220199 -1.969731 1.590656 17 1 0 1.960330 -2.324268 1.591571 18 1 0 1.376383 -0.725108 2.094815 19 1 0 0.624730 0.206783 -1.562081 20 1 0 -1.529357 1.861719 -0.482802 21 1 0 -0.162271 2.603094 -1.306845 22 1 0 -0.746782 -0.447386 -0.558636 23 8 0 -2.169435 -0.572946 -0.890254 24 6 0 -2.971421 -1.414654 -0.137244 25 6 0 -2.960870 -1.041430 1.369275 26 1 0 -3.635155 -1.668359 1.970313 27 1 0 -1.949399 -1.145435 1.782044 28 1 0 -3.264532 0.005490 1.494699 29 6 0 -4.429337 -1.289998 -0.652846 30 1 0 -4.470597 -1.550192 -1.718021 31 1 0 -5.132331 -1.940037 -0.112145 32 1 0 -4.772193 -0.252525 -0.549693 33 6 0 -2.525949 -2.895104 -0.282635 34 1 0 -2.520030 -3.177552 -1.343074 35 1 0 -1.505731 -3.024639 0.101130 36 1 0 -3.179100 -3.596929 0.255910 37 35 0 3.555573 -0.476452 -0.226382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5010915 0.2635344 0.1871967 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. 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virt. eigenvalues -- 0.88996 0.89302 0.89904 0.91146 0.91513 Alpha virt. eigenvalues -- 0.92314 0.92833 0.93628 0.94037 0.94198 Alpha virt. eigenvalues -- 0.94983 0.95666 0.96267 0.96614 0.96914 Alpha virt. eigenvalues -- 0.97571 0.98361 0.98894 0.99132 1.00364 Alpha virt. eigenvalues -- 1.00951 1.03280 1.04946 1.06488 1.08450 Alpha virt. eigenvalues -- 1.10599 1.18487 1.21923 1.25414 1.26985 Alpha virt. eigenvalues -- 1.30269 1.32098 1.41365 1.42716 1.43821 Alpha virt. eigenvalues -- 1.46347 1.47743 1.48518 1.49109 1.50653 Alpha virt. eigenvalues -- 1.51842 1.52135 1.55061 1.63625 1.66577 Alpha virt. eigenvalues -- 1.67939 1.73091 1.76479 1.78023 1.80353 Alpha virt. eigenvalues -- 1.80703 1.81320 1.82533 1.87639 1.88111 Alpha virt. eigenvalues -- 1.89401 1.89692 1.91935 1.93891 1.94889 Alpha virt. eigenvalues -- 1.96917 1.98641 1.99515 2.02174 2.02738 Alpha virt. eigenvalues -- 2.03986 2.06260 2.09758 2.12561 2.14829 Alpha virt. eigenvalues -- 2.15513 2.16656 2.18006 2.20750 2.24273 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-0.000002 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 0.000001 0.000000 0.000000 7 H 0.000003 0.000000 0.000001 0.000087 -0.000000 -0.000000 8 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 9 C -0.000014 0.000001 -0.000104 -0.000046 0.000000 0.000000 10 H 0.000000 0.000000 -0.000006 0.000004 -0.000000 -0.000000 11 H 0.000255 0.000005 0.001246 0.000204 0.000005 -0.000000 12 C 0.000229 0.000010 -0.000543 0.000153 -0.000298 0.000005 13 C 0.000213 -0.000011 -0.000674 0.000005 -0.000018 0.000001 14 H 0.000003 -0.000001 0.000009 -0.000000 0.000000 0.000000 15 C -0.000979 0.000012 0.000084 0.000032 -0.000001 0.000000 16 H -0.000582 0.000042 0.006306 -0.000051 0.000016 -0.000000 17 H 0.000024 -0.000001 -0.000026 -0.000000 -0.000000 -0.000000 18 H -0.000030 -0.000000 0.000102 -0.000002 -0.000000 0.000000 19 H -0.000002 0.000000 0.000007 0.000001 -0.000004 -0.000000 20 H -0.000660 0.000021 -0.000081 0.001615 -0.000229 -0.000019 21 H -0.000002 0.000000 0.000001 0.000003 0.000000 -0.000000 22 H -0.002497 0.000045 0.001887 -0.000521 0.002896 -0.000051 23 O -0.065312 0.003977 0.000596 0.003465 -0.064897 0.003694 24 C 0.339127 -0.015305 -0.025825 -0.023160 0.360961 -0.023677 25 C 5.336765 0.313534 0.357424 0.349329 -0.078313 0.007699 26 H 0.313534 0.653679 -0.032283 -0.030235 -0.000878 -0.000273 27 H 0.357424 -0.032283 0.596920 -0.031780 0.006452 -0.000225 28 H 0.349329 -0.030235 -0.031780 0.610958 -0.008458 -0.000136 29 C -0.078313 -0.000878 0.006452 -0.008458 5.285065 0.351614 30 H 0.007699 -0.000273 -0.000225 -0.000136 0.351614 0.614490 31 H 0.001107 0.000406 -0.000147 0.000485 0.318159 -0.031380 32 H -0.009341 0.000582 -0.000076 0.005471 0.351532 -0.033079 33 C -0.088844 0.002843 -0.007377 0.007420 -0.076418 -0.009120 34 H 0.007582 -0.000286 -0.000054 -0.000233 -0.008697 0.005464 35 H -0.006927 0.000286 0.002730 -0.000055 0.006193 -0.000076 36 H 0.003239 -0.000820 0.000352 -0.000265 -0.000792 0.000592 37 Br -0.000000 -0.000000 -0.000003 0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 C -0.000000 -0.000054 -0.000032 0.000001 0.000001 0.000000 2 C 0.000000 0.000001 0.000000 0.000000 -0.000000 -0.000000 3 C -0.000000 -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 0.000001 -0.000000 0.000000 -0.000000 0.000000 7 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 8 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 9 C -0.000000 -0.000000 -0.000016 0.000002 0.000005 0.000000 10 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 11 H -0.000000 -0.000000 -0.000003 -0.000001 0.000001 -0.000000 12 C 0.000010 0.000012 0.000016 0.000085 -0.000630 0.000007 13 C 0.000001 0.000000 0.000322 0.000011 0.000123 -0.000007 14 H -0.000000 -0.000000 0.000070 0.000037 0.000415 0.000002 15 C -0.000000 0.000000 -0.000616 0.000011 -0.000268 0.000002 16 H -0.000001 -0.000000 -0.000175 -0.000037 0.004104 0.000001 17 H 0.000000 0.000000 0.000006 0.000000 -0.000021 -0.000000 18 H 0.000000 -0.000000 0.000017 -0.000000 -0.000006 -0.000000 19 H -0.000000 0.000000 0.000010 -0.000003 -0.000015 -0.000000 20 H 0.000004 0.000386 0.000185 -0.000005 -0.000006 -0.000003 21 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000105 -0.000121 -0.003645 -0.000151 0.002215 0.000139 23 O 0.004084 0.003809 -0.064994 0.004166 -0.000051 0.003965 24 C -0.021664 -0.024132 0.334102 -0.023386 -0.025855 -0.014822 25 C 0.001107 -0.009341 -0.088844 0.007582 -0.006927 0.003239 26 H 0.000406 0.000582 0.002843 -0.000286 0.000286 -0.000820 27 H -0.000147 -0.000076 -0.007377 -0.000054 0.002730 0.000352 28 H 0.000485 0.005471 0.007420 -0.000233 -0.000055 -0.000265 29 C 0.318159 0.351532 -0.076418 -0.008697 0.006193 -0.000792 30 H -0.031380 -0.033079 -0.009120 0.005464 -0.000076 0.000592 31 H 0.653619 -0.030856 0.001793 0.000456 -0.000111 0.000177 32 H -0.030856 0.614139 0.007700 -0.000138 -0.000224 -0.000282 33 C 0.001793 0.007700 5.335887 0.348620 0.359361 0.312566 34 H 0.000456 -0.000138 0.348620 0.614031 -0.031924 -0.030164 35 H -0.000111 -0.000224 0.359361 -0.031924 0.601400 -0.032445 36 H 0.000177 -0.000282 0.312566 -0.030164 -0.032445 0.654143 37 Br 0.000000 0.000000 0.000000 0.000000 -0.000006 -0.000000 37 1 C -0.000027 2 C 0.000001 3 C 0.000000 4 H -0.000000 5 H 0.000000 6 H -0.000000 7 H 0.000000 8 H -0.000005 9 C -0.008920 10 H 0.016000 11 H -0.000243 12 C -0.037911 13 C 0.112147 14 H -0.027723 15 C -0.038640 16 H 0.003913 17 H 0.001656 18 H -0.001374 19 H -0.001805 20 H -0.000003 21 H 0.000023 22 H 0.001161 23 O -0.000031 24 C 0.000001 25 C -0.000000 26 H -0.000000 27 H -0.000003 28 H 0.000000 29 C -0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 C 0.000000 34 H 0.000000 35 H -0.000006 36 H -0.000000 37 Br 35.534679 Mulliken charges: 1 1 C -0.256535 2 C -0.248282 3 C -0.446352 4 H 0.136353 5 H 0.139514 6 H 0.141657 7 H 0.124487 8 H 0.123123 9 C -0.247142 10 H 0.123145 11 H 0.119562 12 C -0.319816 13 C -0.032741 14 H 0.171033 15 C -0.463380 16 H 0.172884 17 H 0.160116 18 H 0.166379 19 H 0.121034 20 H 0.141819 21 H 0.113287 22 H 0.282551 23 O -0.730494 24 C 0.407726 25 C -0.463173 26 H 0.104652 27 H 0.125079 28 H 0.116084 29 C -0.443915 30 H 0.114476 31 H 0.103963 32 H 0.114670 33 C -0.459680 34 H 0.114613 35 H 0.121783 36 H 0.104414 37 Br -0.552893 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001430 2 C -0.000672 3 C -0.028829 9 C -0.004435 12 C 0.083769 13 C 0.138293 15 C 0.035999 23 O -0.730494 24 C 0.407726 25 C -0.117358 29 C -0.110806 33 C -0.118870 37 Br -0.552893 Electronic spatial extent (au): = 5734.5192 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8208 Y= 1.3452 Z= 3.2022 Tot= 3.9216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -154.3722 YY= -105.7706 ZZ= -104.8292 XY= -1.7192 XZ= -3.0337 YZ= -1.8226 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7149 YY= 15.8867 ZZ= 16.8281 XY= -1.7192 XZ= -3.0337 YZ= -1.8226 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 38.1036 YYY= -15.8818 ZZZ= -8.1305 XYY= 48.1028 XXY= 26.2309 XXZ= 18.9767 XZZ= 43.9065 YZZ= -2.8386 YYZ= -0.7451 XYZ= 0.3098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4693.3939 YYYY= -2862.3137 ZZZZ= -475.7209 XXXY= -49.9300 XXXZ= -30.7782 YYYX= -69.1144 YYYZ= 3.6538 ZZZX= -13.5414 ZZZY= 5.1882 XXYY= -1175.3278 XXZZ= -783.8402 YYZZ= -537.4595 XXYZ= -12.4336 YYXZ= -13.8489 ZZXY= -24.5195 N-N= 1.132607834815D+03 E-N=-9.599478526863D+03 KE= 3.059913374044D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-15\FTS\RB3LYP\6-31G(d)\C11H24Br1O1(1-)\BESSELMAN\22 -Sep-2020\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcFC) SCRF=(PCM,S olvent=2-methyl-2-propanol) Geom=Connectivity FREQ\\C11H24OBr(-1) cis Zaitsev\\-1,1\C,0.2254642813,-0.0998610705,-0.2315576904\C,0.633413570 9,-0.1512582626,1.2454851422\C,2.1510519931,-0.2006220646,1.4535993387 \H,2.4119113363,-0.2302002032,2.51838855\H,2.5865920339,-1.08902844,0. 9789767388\H,2.6381644255,0.6790495497,1.0145330585\H,0.2236277479,0.7 274016204,1.764960962\H,0.170824674,-1.027748087,1.7229271188\C,-1.293 1697941,-0.0677103796,-0.4492245706\H,-1.752442031,-0.9849786868,-0.04 67310274\H,-1.7132878657,0.7681489708,0.1287227499\C,-1.6633435511,0.0 789499681,-1.926718231\C,-3.0582209708,0.1138829934,-2.28877828\H,-3.2 48591807,0.0460368188,-3.3574831236\C,-4.0285454925,1.0071997045,-1.55 85465709\H,-3.7455870664,2.0537276982,-1.7476107002\H,-5.0517577966,0. 8617434293,-1.9114506145\H,-4.0045326301,0.8449175435,-0.4780631907\H, -1.121725085,-0.653366858,-2.5398247829\H,0.6556799038,0.7847180211,-0 .7187008161\H,0.646162729,-0.9749521279,-0.7515355403\H,-1.1498411206, 1.1536691856,-2.3168595355\O,-0.1562737227,2.1584555756,-2.7078940554\ C,-0.5259278355,3.4919325021,-2.770133826\C,-1.0820342475,4.0097390772 ,-1.4167565151\H,-1.3292682558,5.0809068919,-1.4372763112\H,-1.9916411 329,3.4608335504,-1.1418239276\H,-0.3421116795,3.8445035438,-0.6235393 664\C,0.7299575339,4.330457702,-3.1258436473\H,1.1466438892,3.98890380 1,-4.0817281303\H,0.5180798136,5.4063591284,-3.2074075238\H,1.50044583 76,4.189513632,-2.3570622397\C,-1.5986843964,3.7277791603,-3.867806394 9\H,-1.22720502,3.3615900389,-4.8333369657\H,-2.5139609994,3.169995560 2,-3.6310645063\H,-1.8712070613,4.7867421991,-3.9841004896\Br,-4.05185 96268,-2.0130263866,-1.9023434545\\Version=ES64L-G16RevC.01\State=1-A\ HF=-3080.6435012\RMSD=5.456e-09\RMSF=1.344e-05\Dipole=0.1196504,0.8996 053,1.2477556\Quadrupole=-2.1038472,-8.4326215,10.5364687,-18.5012089, 2.2605026,3.41966\PG=C01 [X(C11H24Br1O1)]\\@ The archive entry for this job was punched. THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 1 days 3 hours 9 minutes 26.4 seconds. Elapsed time: 0 days 2 hours 19 minutes 16.8 seconds. File lengths (MBytes): RWF= 436 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 22 19:20:58 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=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=-5,116=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=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.chk" ------------------------- C11H24OBr(-1) cis Zaitsev ------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.2254642813,-0.0998610705,-0.2315576904 C,0,0.6334135709,-0.1512582626,1.2454851422 C,0,2.1510519931,-0.2006220646,1.4535993387 H,0,2.4119113363,-0.2302002032,2.51838855 H,0,2.5865920339,-1.08902844,0.9789767388 H,0,2.6381644255,0.6790495497,1.0145330585 H,0,0.2236277479,0.7274016204,1.764960962 H,0,0.170824674,-1.027748087,1.7229271188 C,0,-1.2931697941,-0.0677103796,-0.4492245706 H,0,-1.752442031,-0.9849786868,-0.0467310274 H,0,-1.7132878657,0.7681489708,0.1287227499 C,0,-1.6633435511,0.0789499681,-1.926718231 C,0,-3.0582209708,0.1138829934,-2.28877828 H,0,-3.248591807,0.0460368188,-3.3574831236 C,0,-4.0285454925,1.0071997045,-1.5585465709 H,0,-3.7455870664,2.0537276982,-1.7476107002 H,0,-5.0517577966,0.8617434293,-1.9114506145 H,0,-4.0045326301,0.8449175435,-0.4780631907 H,0,-1.121725085,-0.653366858,-2.5398247829 H,0,0.6556799038,0.7847180211,-0.7187008161 H,0,0.646162729,-0.9749521279,-0.7515355403 H,0,-1.1498411206,1.1536691856,-2.3168595355 O,0,-0.1562737227,2.1584555756,-2.7078940554 C,0,-0.5259278355,3.4919325021,-2.770133826 C,0,-1.0820342475,4.0097390772,-1.4167565151 H,0,-1.3292682558,5.0809068919,-1.4372763112 H,0,-1.9916411329,3.4608335504,-1.1418239276 H,0,-0.3421116795,3.8445035438,-0.6235393664 C,0,0.7299575339,4.330457702,-3.1258436473 H,0,1.1466438892,3.988903801,-4.0817281303 H,0,0.5180798136,5.4063591284,-3.2074075238 H,0,1.5004458376,4.189513632,-2.3570622397 C,0,-1.5986843964,3.7277791603,-3.8678063949 H,0,-1.22720502,3.3615900389,-4.8333369657 H,0,-2.5139609994,3.1699955602,-3.6310645063 H,0,-1.8712070613,4.7867421991,-3.9841004896 Br,0,-4.0518596268,-2.0130263866,-1.9023434545 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.5345 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0977 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.1014 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5326 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0999 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.1001 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0967 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0974 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0972 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.102 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5302 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4415 calculate D2E/DX2 analytically ! ! R15 R(12,19) 1.098 calculate D2E/DX2 analytically ! ! R16 R(12,22) 1.2534 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0876 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.5076 calculate D2E/DX2 analytically ! ! R19 R(13,37) 2.3792 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.1005 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0921 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(18,37) 3.1935 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.4662 calculate D2E/DX2 analytically ! ! R25 R(23,24) 1.3852 calculate D2E/DX2 analytically ! ! R26 R(24,25) 1.5521 calculate D2E/DX2 analytically ! ! R27 R(24,29) 1.5514 calculate D2E/DX2 analytically ! ! R28 R(24,33) 1.5528 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.0995 calculate D2E/DX2 analytically ! ! R30 R(25,27) 1.0974 calculate D2E/DX2 analytically ! ! R31 R(25,28) 1.0973 calculate D2E/DX2 analytically ! ! R32 R(29,30) 1.0973 calculate D2E/DX2 analytically ! ! R33 R(29,31) 1.0996 calculate D2E/DX2 analytically ! ! R34 R(29,32) 1.0975 calculate D2E/DX2 analytically ! ! R35 R(33,34) 1.0974 calculate D2E/DX2 analytically ! ! R36 R(33,35) 1.0977 calculate D2E/DX2 analytically ! ! R37 R(33,36) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 113.6208 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 110.5039 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 109.0587 calculate D2E/DX2 analytically ! ! A4 A(9,1,20) 107.9417 calculate D2E/DX2 analytically ! ! A5 A(9,1,21) 109.1286 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.323 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.2888 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 109.2127 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 109.4468 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 109.2999 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 109.3778 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 105.9524 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.6074 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 111.122 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.0664 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.6794 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.7312 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.4447 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 110.0732 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 108.6314 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 112.2336 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.3513 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.3676 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.0111 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 118.6148 calculate D2E/DX2 analytically ! ! A26 A(9,12,19) 110.8491 calculate D2E/DX2 analytically ! ! A27 A(9,12,22) 106.4767 calculate D2E/DX2 analytically ! ! A28 A(13,12,19) 110.6857 calculate D2E/DX2 analytically ! ! A29 A(13,12,22) 107.3064 calculate D2E/DX2 analytically ! ! A30 A(19,12,22) 101.3026 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 114.497 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 121.0313 calculate D2E/DX2 analytically ! ! A33 A(12,13,37) 109.9786 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 113.5936 calculate D2E/DX2 analytically ! ! A35 A(14,13,37) 91.761 calculate D2E/DX2 analytically ! ! A36 A(15,13,37) 100.5005 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 108.3485 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 111.5672 calculate D2E/DX2 analytically ! ! A39 A(13,15,18) 112.1328 calculate D2E/DX2 analytically ! ! A40 A(16,15,17) 108.183 calculate D2E/DX2 analytically ! ! A41 A(16,15,18) 107.7835 calculate D2E/DX2 analytically ! ! A42 A(17,15,18) 108.6806 calculate D2E/DX2 analytically ! ! A43 A(15,18,37) 72.0388 calculate D2E/DX2 analytically ! ! A44 A(22,23,24) 119.3982 calculate D2E/DX2 analytically ! ! A45 A(23,24,25) 112.1854 calculate D2E/DX2 analytically ! ! A46 A(23,24,29) 108.3362 calculate D2E/DX2 analytically ! ! A47 A(23,24,33) 111.2438 calculate D2E/DX2 analytically ! ! A48 A(25,24,29) 108.0381 calculate D2E/DX2 analytically ! ! A49 A(25,24,33) 108.5532 calculate D2E/DX2 analytically ! ! A50 A(29,24,33) 108.3652 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 112.9113 calculate D2E/DX2 analytically ! ! A52 A(24,25,27) 110.3996 calculate D2E/DX2 analytically ! ! A53 A(24,25,28) 109.7856 calculate D2E/DX2 analytically ! ! A54 A(26,25,27) 107.7936 calculate D2E/DX2 analytically ! ! A55 A(26,25,28) 108.1693 calculate D2E/DX2 analytically ! ! A56 A(27,25,28) 107.6084 calculate D2E/DX2 analytically ! ! A57 A(24,29,30) 109.8102 calculate D2E/DX2 analytically ! ! A58 A(24,29,31) 112.9463 calculate D2E/DX2 analytically ! ! A59 A(24,29,32) 109.7723 calculate D2E/DX2 analytically ! ! A60 A(30,29,31) 108.2475 calculate D2E/DX2 analytically ! ! A61 A(30,29,32) 107.6768 calculate D2E/DX2 analytically ! ! A62 A(31,29,32) 108.2331 calculate D2E/DX2 analytically ! ! A63 A(24,33,34) 109.7183 calculate D2E/DX2 analytically ! ! A64 A(24,33,35) 110.2675 calculate D2E/DX2 analytically ! ! A65 A(24,33,36) 113.0934 calculate D2E/DX2 analytically ! ! A66 A(34,33,35) 107.6046 calculate D2E/DX2 analytically ! ! A67 A(34,33,36) 108.1908 calculate D2E/DX2 analytically ! ! A68 A(35,33,36) 107.7891 calculate D2E/DX2 analytically ! ! A69 A(13,37,18) 42.7956 calculate D2E/DX2 analytically ! ! A70 L(12,22,23,3,-1) 165.7412 calculate D2E/DX2 analytically ! ! A71 L(12,22,23,3,-2) 168.1455 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 179.2874 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -58.6358 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 56.9397 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) -59.2124 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,7) 62.8644 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,8) 178.4398 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) 57.3171 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,7) 179.3938 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,8) -65.0307 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -61.8192 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) 54.2534 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,12) 176.1207 calculate D2E/DX2 analytically ! ! D13 D(20,1,9,10) 175.2622 calculate D2E/DX2 analytically ! ! D14 D(20,1,9,11) -68.6651 calculate D2E/DX2 analytically ! ! D15 D(20,1,9,12) 53.2021 calculate D2E/DX2 analytically ! ! D16 D(21,1,9,10) 60.1124 calculate D2E/DX2 analytically ! ! D17 D(21,1,9,11) 176.185 calculate D2E/DX2 analytically ! ! D18 D(21,1,9,12) -61.9477 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 179.6342 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,5) -60.1553 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,6) 59.3958 calculate D2E/DX2 analytically ! ! D22 D(7,2,3,4) 57.606 calculate D2E/DX2 analytically ! ! D23 D(7,2,3,5) 177.8166 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,6) -62.6323 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -57.9797 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,5) 62.2309 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,6) -178.218 calculate D2E/DX2 analytically ! ! D28 D(1,9,12,13) 179.5314 calculate D2E/DX2 analytically ! ! D29 D(1,9,12,19) 49.8622 calculate D2E/DX2 analytically ! ! D30 D(1,9,12,22) -59.4884 calculate D2E/DX2 analytically ! ! D31 D(10,9,12,13) 57.0706 calculate D2E/DX2 analytically ! ! D32 D(10,9,12,19) -72.5986 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,22) 178.0508 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -59.3916 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,19) 170.9392 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,22) 61.5886 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,14) -169.9255 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) 48.1285 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,37) -68.2956 calculate D2E/DX2 analytically ! ! D40 D(19,12,13,14) -40.1817 calculate D2E/DX2 analytically ! ! D41 D(19,12,13,15) 177.8723 calculate D2E/DX2 analytically ! ! D42 D(19,12,13,37) 61.4482 calculate D2E/DX2 analytically ! ! D43 D(22,12,13,14) 69.5175 calculate D2E/DX2 analytically ! ! D44 D(22,12,13,15) -72.4285 calculate D2E/DX2 analytically ! ! D45 D(22,12,13,37) 171.1474 calculate D2E/DX2 analytically ! ! D46 D(9,12,23,24) -94.936 calculate D2E/DX2 analytically ! ! D47 D(13,12,23,24) 36.6606 calculate D2E/DX2 analytically ! ! D48 D(19,12,23,24) 152.525 calculate D2E/DX2 analytically ! ! D49 D(12,13,15,16) 64.9095 calculate D2E/DX2 analytically ! ! D50 D(12,13,15,17) -176.1034 calculate D2E/DX2 analytically ! ! D51 D(12,13,15,18) -53.9243 calculate D2E/DX2 analytically ! ! D52 D(14,13,15,16) -77.3503 calculate D2E/DX2 analytically ! ! D53 D(14,13,15,17) 41.6368 calculate D2E/DX2 analytically ! ! D54 D(14,13,15,18) 163.8159 calculate D2E/DX2 analytically ! ! D55 D(37,13,15,16) -173.9572 calculate D2E/DX2 analytically ! ! D56 D(37,13,15,17) -54.9701 calculate D2E/DX2 analytically ! ! D57 D(37,13,15,18) 67.209 calculate D2E/DX2 analytically ! ! D58 D(12,13,37,18) 103.222 calculate D2E/DX2 analytically ! ! D59 D(14,13,37,18) -139.8685 calculate D2E/DX2 analytically ! ! D60 D(15,13,37,18) -25.4779 calculate D2E/DX2 analytically ! ! D61 D(13,15,18,37) -45.2286 calculate D2E/DX2 analytically ! ! D62 D(16,15,18,37) -164.3949 calculate D2E/DX2 analytically ! ! D63 D(17,15,18,37) 78.5799 calculate D2E/DX2 analytically ! ! D64 D(15,18,37,13) 37.8321 calculate D2E/DX2 analytically ! ! D65 D(22,23,24,25) 57.6155 calculate D2E/DX2 analytically ! ! D66 D(22,23,24,29) 176.7883 calculate D2E/DX2 analytically ! ! D67 D(22,23,24,33) -64.2015 calculate D2E/DX2 analytically ! ! D68 D(23,24,25,26) 176.943 calculate D2E/DX2 analytically ! ! D69 D(23,24,25,27) -62.3172 calculate D2E/DX2 analytically ! ! D70 D(23,24,25,28) 56.1582 calculate D2E/DX2 analytically ! ! D71 D(29,24,25,26) 57.5954 calculate D2E/DX2 analytically ! ! D72 D(29,24,25,27) 178.3352 calculate D2E/DX2 analytically ! ! D73 D(29,24,25,28) -63.1894 calculate D2E/DX2 analytically ! ! D74 D(33,24,25,26) -59.7157 calculate D2E/DX2 analytically ! ! D75 D(33,24,25,27) 61.0241 calculate D2E/DX2 analytically ! ! D76 D(33,24,25,28) 179.4995 calculate D2E/DX2 analytically ! ! D77 D(23,24,29,30) 58.3601 calculate D2E/DX2 analytically ! ! D78 D(23,24,29,31) 179.2857 calculate D2E/DX2 analytically ! ! D79 D(23,24,29,32) -59.8339 calculate D2E/DX2 analytically ! ! D80 D(25,24,29,30) -179.8846 calculate D2E/DX2 analytically ! ! D81 D(25,24,29,31) -58.9589 calculate D2E/DX2 analytically ! ! D82 D(25,24,29,32) 61.9214 calculate D2E/DX2 analytically ! ! D83 D(33,24,29,30) -62.4522 calculate D2E/DX2 analytically ! ! D84 D(33,24,29,31) 58.4734 calculate D2E/DX2 analytically ! ! D85 D(33,24,29,32) 179.3538 calculate D2E/DX2 analytically ! ! D86 D(23,24,33,34) -55.7121 calculate D2E/DX2 analytically ! ! D87 D(23,24,33,35) 62.6369 calculate D2E/DX2 analytically ! ! D88 D(23,24,33,36) -176.599 calculate D2E/DX2 analytically ! ! D89 D(25,24,33,34) -179.6173 calculate D2E/DX2 analytically ! ! D90 D(25,24,33,35) -61.2683 calculate D2E/DX2 analytically ! ! D91 D(25,24,33,36) 59.4958 calculate D2E/DX2 analytically ! ! D92 D(29,24,33,34) 63.2808 calculate D2E/DX2 analytically ! ! D93 D(29,24,33,35) -178.3702 calculate D2E/DX2 analytically ! ! D94 D(29,24,33,36) -57.6061 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 0.225464 -0.099861 -0.231558 2 6 0 0.633414 -0.151258 1.245485 3 6 0 2.151052 -0.200622 1.453599 4 1 0 2.411911 -0.230200 2.518389 5 1 0 2.586592 -1.089028 0.978977 6 1 0 2.638164 0.679050 1.014533 7 1 0 0.223628 0.727402 1.764961 8 1 0 0.170825 -1.027748 1.722927 9 6 0 -1.293170 -0.067710 -0.449225 10 1 0 -1.752442 -0.984979 -0.046731 11 1 0 -1.713288 0.768149 0.128723 12 6 0 -1.663344 0.078950 -1.926718 13 6 0 -3.058221 0.113883 -2.288778 14 1 0 -3.248592 0.046037 -3.357483 15 6 0 -4.028545 1.007200 -1.558547 16 1 0 -3.745587 2.053728 -1.747611 17 1 0 -5.051758 0.861743 -1.911451 18 1 0 -4.004533 0.844918 -0.478063 19 1 0 -1.121725 -0.653367 -2.539825 20 1 0 0.655680 0.784718 -0.718701 21 1 0 0.646163 -0.974952 -0.751536 22 1 0 -1.149841 1.153669 -2.316860 23 8 0 -0.156274 2.158456 -2.707894 24 6 0 -0.525928 3.491933 -2.770134 25 6 0 -1.082034 4.009739 -1.416757 26 1 0 -1.329268 5.080907 -1.437276 27 1 0 -1.991641 3.460834 -1.141824 28 1 0 -0.342112 3.844504 -0.623539 29 6 0 0.729958 4.330458 -3.125844 30 1 0 1.146644 3.988904 -4.081728 31 1 0 0.518080 5.406359 -3.207408 32 1 0 1.500446 4.189514 -2.357062 33 6 0 -1.598684 3.727779 -3.867806 34 1 0 -1.227205 3.361590 -4.833337 35 1 0 -2.513961 3.169996 -3.631065 36 1 0 -1.871207 4.786742 -3.984100 37 35 0 -4.051860 -2.013026 -1.902343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533206 0.000000 3 C 2.560819 1.532637 0.000000 4 H 3.515643 2.188508 1.096676 0.000000 5 H 2.831743 2.182967 1.097373 1.771408 0.000000 6 H 2.824990 2.182149 1.097215 1.771865 1.769187 7 H 2.161123 1.099919 2.161744 2.504644 3.082335 8 H 2.164248 1.100079 2.162863 2.508249 2.528468 9 C 1.534491 2.567245 3.937140 4.749816 4.258568 10 H 2.174789 2.838524 4.254818 4.948875 4.459834 11 H 2.154531 2.756715 4.198445 4.870777 4.760358 12 C 2.544236 3.923132 5.104343 6.038398 5.279128 13 C 3.880777 5.117566 6.421902 7.290377 6.632430 14 H 4.675656 6.024633 7.236263 8.163545 7.358167 15 C 4.591632 5.562237 6.979920 7.722179 7.388724 16 H 4.765040 5.744235 7.078149 7.831339 7.576786 17 H 5.621014 6.581306 8.020764 8.747695 8.396694 18 H 4.341226 5.047131 6.535725 7.162776 7.021826 19 H 2.729356 4.202523 5.183000 6.184754 5.130632 20 H 1.097668 2.175908 2.815301 3.820099 3.181424 21 H 1.101430 2.160261 2.779730 3.790109 2.602490 22 H 2.794868 4.192032 5.190988 6.162856 5.463805 23 O 3.373123 4.646245 5.311029 6.294067 5.626942 24 C 4.462056 5.544557 6.216197 7.103073 6.687960 25 C 4.472478 5.229167 6.034810 6.757966 6.722781 26 H 5.541778 6.198781 6.954447 7.606022 7.696775 27 H 4.292166 5.063335 6.107732 6.812647 6.794061 28 H 4.004223 4.517855 5.185886 5.836057 5.956937 29 C 5.315932 6.261279 6.597082 7.448888 7.047515 30 H 5.691255 6.766354 7.014329 7.934940 7.312290 31 H 6.265761 7.122406 7.471936 8.254825 7.999663 32 H 4.953997 5.707223 5.849592 6.643392 6.338129 33 C 5.585754 6.795215 7.603303 8.516687 8.013082 34 H 5.938709 7.263201 7.976688 8.954998 8.254456 35 H 5.454637 6.687109 7.679662 8.581452 8.087485 36 H 6.508187 7.616137 8.403627 9.262677 8.889814 37 Br 4.974658 5.943634 7.281708 8.031294 7.295534 6 7 8 9 10 6 H 0.000000 7 H 2.528926 0.000000 8 H 3.082652 1.756447 0.000000 9 C 4.260942 2.799196 2.789838 0.000000 10 H 4.813803 3.181089 2.613900 1.101959 0.000000 11 H 4.441592 2.535858 3.052313 1.099629 1.762321 12 C 5.245384 4.196385 4.231887 1.530204 2.161998 13 C 6.609091 5.251641 5.274831 2.555844 2.817682 14 H 7.359968 6.225753 6.217394 3.506363 3.776577 15 C 7.153562 5.404162 5.704717 3.141386 3.381569 16 H 7.090237 5.463695 6.072759 3.492944 4.012400 17 H 8.229803 6.431465 6.637337 4.138716 4.215809 18 H 6.810344 4.787725 5.077878 2.860981 2.933680 19 H 5.342805 4.716744 4.470112 2.177842 2.592930 20 H 2.635434 2.521613 3.079231 2.144124 3.063074 21 H 3.134133 3.067458 2.520258 2.162288 2.500031 22 H 5.066796 4.327745 4.777302 2.236151 3.176543 23 O 4.884055 4.711547 5.467272 3.368967 4.417094 24 C 5.678688 5.363912 6.410973 4.318141 5.381821 25 C 5.553786 4.754137 6.066593 4.195985 5.222415 26 H 6.413130 5.623061 7.039377 5.242691 6.237601 27 H 5.815780 4.563821 5.747210 3.663083 4.584942 28 H 4.646012 3.967533 5.432112 4.029927 5.064152 29 C 5.840955 6.095765 7.248005 5.531837 6.625489 30 H 6.257128 6.758190 7.733889 5.966900 7.030321 31 H 6.683337 6.834017 8.113355 6.391685 7.482937 32 H 4.998541 5.532410 6.755296 5.437655 6.534086 33 C 7.147229 6.637104 7.550000 5.117204 6.069130 34 H 7.505644 7.251303 8.012826 5.566408 6.486920 35 H 7.370942 6.525163 7.313983 4.700763 5.539961 36 H 7.886311 7.342907 8.399307 6.032842 6.987828 37 Br 7.778937 6.264093 5.651940 3.675075 3.128498 11 12 13 14 15 11 H 0.000000 12 C 2.168485 0.000000 13 C 2.842749 1.441524 0.000000 14 H 3.877143 2.135693 1.087646 0.000000 15 C 2.874794 2.567368 1.507575 2.183652 0.000000 16 H 3.050177 2.875337 2.127988 2.620976 1.100469 17 H 3.913623 3.477693 2.162374 2.451080 1.092091 18 H 2.371473 2.857704 2.169932 3.082323 1.092866 19 H 3.080876 1.097970 2.098026 2.383546 3.488552 20 H 2.516031 2.708373 4.087569 4.769922 4.764117 21 H 3.062722 2.797424 4.155856 4.796092 5.141312 22 H 2.539089 1.253362 2.173444 2.591235 2.980508 23 O 3.521880 2.684369 3.574526 3.800883 4.200105 24 C 4.151167 3.695066 4.249168 4.430810 4.462081 25 C 3.646216 4.006131 4.454597 4.916434 4.209189 26 H 4.604314 5.036937 5.327819 5.720220 4.888343 27 H 2.990371 3.487259 3.695291 4.260271 3.216047 28 H 3.451084 4.198014 4.905894 5.509122 4.744926 29 C 5.408484 5.024053 5.729789 5.851391 6.011973 30 H 6.023319 5.275210 5.992607 5.948851 6.483794 31 H 6.133658 5.897462 6.453225 6.553121 6.537824 32 H 5.311586 5.204949 6.115298 6.381426 6.429191 33 C 4.974414 4.133516 4.205214 4.066676 4.317228 34 H 5.619987 4.406175 4.513867 4.154160 4.910694 35 H 4.532763 3.630828 3.381978 3.220815 3.356633 36 H 5.752334 5.141920 5.110649 4.976357 4.982205 37 Br 4.162822 3.175212 2.379158 2.646207 3.039820 16 17 18 19 20 16 H 0.000000 17 H 1.775881 0.000000 18 H 1.772012 1.775264 0.000000 19 H 3.852352 4.258588 3.847895 0.000000 20 H 4.694698 5.831246 4.666810 2.922969 0.000000 21 H 5.427019 6.097963 5.001568 2.535118 1.760002 22 H 2.805717 3.933768 3.409657 1.820957 2.439291 23 O 3.717026 5.126553 4.637524 2.977699 2.550159 24 C 3.671538 5.304561 4.935683 4.194225 3.596329 25 C 3.321138 5.090511 4.408882 4.796604 3.729302 26 H 3.885707 5.646513 5.101052 5.842994 4.786816 27 H 2.328787 4.088020 3.366798 4.431456 3.787999 28 H 4.006752 5.721568 4.736244 4.950837 3.219772 29 C 5.207065 6.850910 6.447878 5.348893 4.286272 30 H 5.755600 7.273886 7.028917 5.391998 4.670953 31 H 5.616939 7.304528 6.979262 6.313074 5.250920 32 H 5.696830 7.362336 6.709825 5.510234 3.871756 33 C 3.450633 4.895427 5.058592 4.602767 4.864220 34 H 4.192190 5.423454 5.745920 4.625062 5.207279 35 H 2.512042 3.837384 4.191564 4.212746 4.921182 36 H 3.998069 5.460531 5.690462 5.678243 5.750147 37 Br 4.081205 3.043712 3.193534 3.292529 5.602617 21 22 23 24 25 21 H 0.000000 22 H 3.194824 0.000000 23 O 3.780144 1.466179 0.000000 24 C 5.039999 2.462154 1.385164 0.000000 25 C 5.317549 2.995316 2.439533 1.552098 0.000000 26 H 6.406715 4.028530 3.395748 2.224119 1.099521 27 H 5.175570 2.722562 2.741776 2.191044 1.097392 28 H 4.921405 3.280297 2.687346 2.183108 1.097261 29 C 5.813066 3.778900 2.382788 1.551419 2.511405 30 H 5.998377 4.053043 2.633544 2.182832 3.474121 31 H 6.838775 4.654074 3.354571 2.224003 2.778011 32 H 5.475329 4.030135 2.644428 2.182530 2.754214 33 C 6.071751 3.038575 2.426669 1.552841 2.520729 34 H 6.243093 3.348665 2.666821 2.183022 3.480545 35 H 5.954717 2.766501 2.726563 2.190233 2.767443 36 H 7.069919 4.061931 3.387859 2.227111 2.796030 37 Br 4.947057 4.315263 5.764179 6.594682 6.732708 26 27 28 29 30 26 H 0.000000 27 H 1.775012 0.000000 28 H 1.779140 1.771093 0.000000 29 C 2.766739 3.478459 2.765323 0.000000 30 H 3.783614 4.332520 3.767800 1.097270 0.000000 31 H 2.579143 3.788193 3.139378 1.099595 1.780087 32 H 3.106102 3.768614 2.553263 1.097516 1.771974 33 C 2.794820 2.767066 3.481073 2.517201 2.766004 34 H 3.807847 3.771138 4.328856 2.772133 2.567800 35 H 3.141303 2.560024 3.770557 3.482087 3.778060 36 H 2.620409 3.138642 3.810422 2.776843 3.123060 37 Br 7.612666 5.897969 7.050406 8.037569 8.233913 31 32 33 34 35 31 H 0.000000 32 H 1.780124 0.000000 33 C 2.781088 3.478528 0.000000 34 H 3.141774 3.775907 1.097425 0.000000 35 H 3.791316 4.333354 1.097680 1.771414 0.000000 36 H 2.587638 3.791039 1.099634 1.779607 1.775285 37 Br 8.811062 8.337048 6.545072 6.742099 5.676031 36 37 36 H 0.000000 37 Br 7.438132 0.000000 Stoichiometry C11H24BrO(1-) Framework group C1[X(C11H24BrO)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551084 2.329800 -0.313224 2 6 0 -0.702790 3.600107 0.531777 3 6 0 -1.613225 4.651299 -0.112488 4 1 0 -1.707401 5.544357 0.517018 5 1 0 -1.221443 4.970086 -1.086711 6 1 0 -2.621464 4.251485 -0.278268 7 1 0 -1.101277 3.331290 1.521104 8 1 0 0.289221 4.039092 0.714482 9 6 0 0.372881 1.279024 0.316713 10 1 0 1.391024 1.686564 0.424455 11 1 0 0.016670 1.062834 1.334337 12 6 0 0.426958 -0.011154 -0.504287 13 6 0 1.264199 -1.089450 -0.041367 14 1 0 1.389144 -1.901370 -0.754212 15 6 0 1.217602 -1.548421 1.393888 16 1 0 0.220199 -1.969731 1.590656 17 1 0 1.960330 -2.324268 1.591571 18 1 0 1.376383 -0.725108 2.094815 19 1 0 0.624730 0.206783 -1.562081 20 1 0 -1.529357 1.861719 -0.482802 21 1 0 -0.162271 2.603094 -1.306845 22 1 0 -0.746782 -0.447386 -0.558636 23 8 0 -2.169435 -0.572946 -0.890254 24 6 0 -2.971421 -1.414654 -0.137244 25 6 0 -2.960870 -1.041430 1.369275 26 1 0 -3.635155 -1.668359 1.970313 27 1 0 -1.949399 -1.145435 1.782044 28 1 0 -3.264532 0.005490 1.494699 29 6 0 -4.429337 -1.289998 -0.652846 30 1 0 -4.470597 -1.550192 -1.718021 31 1 0 -5.132331 -1.940037 -0.112145 32 1 0 -4.772193 -0.252525 -0.549693 33 6 0 -2.525949 -2.895104 -0.282635 34 1 0 -2.520030 -3.177552 -1.343074 35 1 0 -1.505731 -3.024639 0.101130 36 1 0 -3.179100 -3.596929 0.255910 37 35 0 3.555573 -0.476452 -0.226382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5010915 0.2635344 0.1871967 Standard basis: 6-31G(d) (6D, 7F) There are 258 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 515 primitive gaussians, 258 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1132.6078348150 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 37. 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 : 2-Methyl-2-Propanol, Eps= 12.470000 Eps(inf)= 1.925989 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 7.50D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-13362/525009/Gau-25071.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= 20845488. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1981 1231. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1260. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 2634 2624. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -3080.64350117 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0068 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 258 NBasis= 258 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 258 NOA= 67 NOB= 67 NVA= 191 NVB= 191 **** Warning!!: The largest alpha MO coefficient is 0.19698431D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 38 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= 12.4700, EpsInf= 1.9260) 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=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 12.4700, EpsInf= 1.9260) 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=574824357. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.78D+02 1.59D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 4.48D+01 9.55D-01. 111 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 9.75D-01 1.48D-01. 111 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 2.65D-03 5.94D-03. 111 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 2.96D-06 1.54D-04. 48 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 2.08D-09 4.01D-06. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.24D-12 1.22D-07. 1 vectors produced by pass 7 Test12= 1.28D-14 1.00D-09 XBig12= 8.35D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 607 with 114 vectors. Isotropic polarizability for W= 0.000000 222.60 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.82693 -61.78902 -56.30852 -56.30660 -56.30656 Alpha occ. eigenvalues -- -19.01535 -10.22007 -10.18659 -10.17048 -10.16387 Alpha occ. eigenvalues -- -10.16104 -10.15595 -10.15257 -10.13930 -10.13886 Alpha occ. eigenvalues -- -10.13869 -10.13861 -8.49930 -6.44868 -6.44273 Alpha occ. eigenvalues -- -6.44269 -2.56507 -2.56346 -2.56344 -2.55870 Alpha occ. eigenvalues -- -2.55870 -0.88455 -0.79284 -0.76695 -0.72031 Alpha occ. eigenvalues -- -0.71392 -0.67006 -0.66007 -0.65011 -0.64979 Alpha occ. eigenvalues -- -0.60446 -0.55799 -0.52607 -0.49006 -0.45424 Alpha occ. eigenvalues -- -0.44612 -0.42358 -0.41130 -0.40519 -0.40399 Alpha occ. eigenvalues -- -0.39962 -0.39471 -0.39080 -0.36789 -0.36142 Alpha occ. eigenvalues -- -0.35934 -0.35277 -0.34898 -0.33364 -0.32975 Alpha occ. eigenvalues -- -0.31911 -0.30761 -0.30425 -0.29987 -0.29766 Alpha occ. eigenvalues -- -0.29389 -0.27926 -0.24294 -0.22761 -0.22716 Alpha occ. eigenvalues -- -0.16361 -0.15191 Alpha virt. eigenvalues -- -0.01439 0.08597 0.10859 0.12482 0.12901 Alpha virt. eigenvalues -- 0.13752 0.15003 0.15706 0.16303 0.16584 Alpha virt. eigenvalues -- 0.17049 0.18052 0.18554 0.18567 0.19258 Alpha virt. eigenvalues -- 0.20005 0.20650 0.21249 0.21465 0.22143 Alpha virt. eigenvalues -- 0.22415 0.23229 0.23537 0.23957 0.24833 Alpha virt. eigenvalues -- 0.25707 0.26803 0.28165 0.28616 0.29104 Alpha virt. eigenvalues -- 0.29642 0.30883 0.31660 0.33013 0.34550 Alpha virt. eigenvalues -- 0.36245 0.45997 0.48594 0.49592 0.50452 Alpha virt. eigenvalues -- 0.51318 0.52336 0.53359 0.53742 0.54297 Alpha virt. eigenvalues -- 0.54779 0.55983 0.56137 0.56621 0.57721 Alpha virt. eigenvalues -- 0.59610 0.60152 0.61050 0.61194 0.62894 Alpha virt. eigenvalues -- 0.63386 0.64320 0.64859 0.68351 0.70241 Alpha virt. eigenvalues -- 0.70454 0.70942 0.73026 0.74306 0.75957 Alpha virt. eigenvalues -- 0.76518 0.77171 0.77576 0.78787 0.80509 Alpha virt. eigenvalues -- 0.81474 0.83273 0.85473 0.87047 0.88292 Alpha virt. eigenvalues -- 0.88996 0.89302 0.89904 0.91146 0.91513 Alpha virt. eigenvalues -- 0.92314 0.92833 0.93628 0.94037 0.94198 Alpha virt. eigenvalues -- 0.94983 0.95666 0.96267 0.96614 0.96914 Alpha virt. eigenvalues -- 0.97571 0.98361 0.98894 0.99132 1.00364 Alpha virt. eigenvalues -- 1.00951 1.03280 1.04946 1.06488 1.08450 Alpha virt. eigenvalues -- 1.10599 1.18487 1.21923 1.25414 1.26985 Alpha virt. eigenvalues -- 1.30269 1.32098 1.41365 1.42716 1.43821 Alpha virt. eigenvalues -- 1.46347 1.47743 1.48518 1.49109 1.50653 Alpha virt. eigenvalues -- 1.51842 1.52135 1.55061 1.63625 1.66577 Alpha virt. eigenvalues -- 1.67939 1.73091 1.76479 1.78023 1.80353 Alpha virt. eigenvalues -- 1.80703 1.81320 1.82533 1.87639 1.88111 Alpha virt. eigenvalues -- 1.89401 1.89692 1.91935 1.93891 1.94889 Alpha virt. eigenvalues -- 1.96917 1.98641 1.99515 2.02174 2.02738 Alpha virt. eigenvalues -- 2.03986 2.06260 2.09758 2.12561 2.14829 Alpha virt. eigenvalues -- 2.15513 2.16656 2.18006 2.20750 2.24273 Alpha virt. eigenvalues -- 2.26393 2.26602 2.27123 2.27332 2.29285 Alpha virt. eigenvalues -- 2.29882 2.31032 2.32091 2.33075 2.34316 Alpha virt. eigenvalues -- 2.36756 2.41275 2.43744 2.44907 2.48452 Alpha virt. eigenvalues -- 2.49739 2.59412 2.63708 2.63981 2.66851 Alpha virt. eigenvalues -- 2.67522 2.73484 2.79701 2.80488 2.84387 Alpha virt. eigenvalues -- 2.88504 3.00975 4.00244 4.15430 4.20864 Alpha virt. eigenvalues -- 4.24216 4.30413 4.34263 4.34625 4.39546 Alpha virt. eigenvalues -- 4.44961 4.50461 4.63188 4.68110 8.69566 Alpha virt. eigenvalues -- 73.12411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.052322 0.375796 -0.042258 0.003984 -0.004300 -0.003091 2 C 0.375796 4.968181 0.369966 -0.027230 -0.034645 -0.034987 3 C -0.042258 0.369966 5.076090 0.369736 0.376857 0.376984 4 H 0.003984 -0.027230 0.369736 0.586526 -0.031976 -0.031858 5 H -0.004300 -0.034645 0.376857 -0.031976 0.582055 -0.032915 6 H -0.003091 -0.034987 0.376984 -0.031858 -0.032915 0.579654 7 H -0.040555 0.375101 -0.039072 -0.002720 0.005352 -0.004610 8 H -0.039215 0.372604 -0.039490 -0.002648 -0.004615 0.005424 9 C 0.385459 -0.037528 0.003589 -0.000132 0.000026 0.000031 10 H -0.040475 -0.003180 -0.000017 0.000003 0.000003 0.000006 11 H -0.038763 -0.004219 0.000067 0.000002 0.000008 0.000001 12 C -0.040543 0.003411 -0.000111 0.000001 -0.000000 -0.000000 13 C 0.003848 -0.000123 0.000001 -0.000000 0.000000 0.000000 14 H -0.000112 0.000001 -0.000000 0.000000 0.000000 0.000000 15 C 0.000175 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000004 -0.000000 -0.000000 -0.000000 0.000000 0.000000 17 H -0.000003 -0.000000 0.000000 -0.000000 0.000000 0.000000 18 H -0.000091 0.000005 -0.000000 0.000000 -0.000000 0.000000 19 H -0.004058 0.000063 0.000002 0.000000 -0.000001 0.000001 20 H 0.331446 -0.033271 -0.002843 -0.000016 -0.000383 0.004155 21 H 0.366099 -0.041695 -0.003148 -0.000026 0.005021 -0.000445 22 H 0.000461 -0.000033 -0.000001 0.000000 0.000000 -0.000002 23 O -0.009267 0.000069 0.000001 0.000000 -0.000000 -0.000007 24 C -0.000014 -0.000002 -0.000000 0.000000 0.000000 0.000000 25 C 0.000156 -0.000013 0.000000 -0.000000 -0.000000 0.000000 26 H -0.000003 -0.000000 -0.000000 0.000000 0.000000 -0.000000 27 H 0.000011 -0.000004 0.000000 0.000000 -0.000000 -0.000000 28 H -0.000385 0.000013 -0.000002 -0.000000 0.000000 0.000001 29 C 0.000024 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 H 0.000002 -0.000000 -0.000000 0.000000 0.000000 0.000000 31 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H -0.000054 0.000001 -0.000000 0.000000 -0.000000 0.000001 33 C -0.000032 0.000000 -0.000000 0.000000 -0.000000 -0.000000 34 H 0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 35 H 0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 36 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 Br -0.000027 0.000001 0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.040555 -0.039215 0.385459 -0.040475 -0.038763 -0.040543 2 C 0.375101 0.372604 -0.037528 -0.003180 -0.004219 0.003411 3 C -0.039072 -0.039490 0.003589 -0.000017 0.000067 -0.000111 4 H -0.002720 -0.002648 -0.000132 0.000003 0.000002 0.000001 5 H 0.005352 -0.004615 0.000026 0.000003 0.000008 -0.000000 6 H -0.004610 0.005424 0.000031 0.000006 0.000001 -0.000000 7 H 0.620884 -0.041728 -0.003943 -0.000430 0.005844 0.000051 8 H -0.041728 0.625001 -0.002231 0.004895 -0.000605 -0.000018 9 C -0.003943 -0.002231 5.008443 0.364424 0.366377 0.355644 10 H -0.000430 0.004895 0.364424 0.628607 -0.043190 -0.042042 11 H 0.005844 -0.000605 0.366377 -0.043190 0.628004 -0.038077 12 C 0.000051 -0.000018 0.355644 -0.042042 -0.038077 5.331700 13 C 0.000002 0.000001 -0.036843 -0.007717 -0.004995 0.415070 14 H -0.000000 0.000000 0.005062 0.000029 -0.000100 -0.037095 15 C -0.000002 -0.000000 -0.008752 -0.000674 0.003317 -0.046910 16 H 0.000000 -0.000000 -0.000108 0.000001 0.000204 -0.004167 17 H 0.000000 0.000000 0.000114 -0.000020 -0.000040 0.004578 18 H -0.000002 0.000001 0.003894 0.001319 0.000841 -0.006365 19 H 0.000009 0.000001 -0.047638 -0.003370 0.005808 0.362806 20 H -0.004990 0.005208 -0.040988 0.005909 -0.004843 0.004108 21 H 0.006214 -0.005701 -0.040842 -0.005982 0.006216 -0.003333 22 H 0.000006 -0.000002 -0.018392 0.002814 -0.003632 0.183274 23 O 0.000011 -0.000001 0.000871 -0.000063 0.000755 -0.089142 24 C 0.000001 0.000000 -0.000305 0.000008 -0.000008 0.005836 25 C 0.000003 0.000000 -0.000014 0.000000 0.000255 0.000229 26 H 0.000000 -0.000000 0.000001 0.000000 0.000005 0.000010 27 H 0.000001 -0.000000 -0.000104 -0.000006 0.001246 -0.000543 28 H 0.000087 -0.000000 -0.000046 0.000004 0.000204 0.000153 29 C -0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000298 30 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000005 31 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000010 32 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000012 33 C 0.000000 -0.000000 -0.000016 0.000000 -0.000003 0.000016 34 H -0.000000 0.000000 0.000002 -0.000000 -0.000001 0.000085 35 H 0.000000 -0.000000 0.000005 0.000000 0.000001 -0.000630 36 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000007 37 Br 0.000000 -0.000005 -0.008920 0.016000 -0.000243 -0.037911 13 14 15 16 17 18 1 C 0.003848 -0.000112 0.000175 -0.000004 -0.000003 -0.000091 2 C -0.000123 0.000001 0.000000 -0.000000 -0.000000 0.000005 3 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000000 4 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 5 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000002 -0.000000 -0.000002 0.000000 0.000000 -0.000002 8 H 0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000001 9 C -0.036843 0.005062 -0.008752 -0.000108 0.000114 0.003894 10 H -0.007717 0.000029 -0.000674 0.000001 -0.000020 0.001319 11 H -0.004995 -0.000100 0.003317 0.000204 -0.000040 0.000841 12 C 0.415070 -0.037095 -0.046910 -0.004167 0.004578 -0.006365 13 C 4.958987 0.368490 0.370023 -0.032780 -0.026425 -0.030542 14 H 0.368490 0.577330 -0.049785 -0.001119 -0.004217 0.004762 15 C 0.370023 -0.049785 5.140563 0.349473 0.368347 0.375039 16 H -0.032780 -0.001119 0.349473 0.556068 -0.026852 -0.029100 17 H -0.026425 -0.004217 0.368347 -0.026852 0.552336 -0.029348 18 H -0.030542 0.004762 0.375039 -0.029100 -0.029348 0.544651 19 H -0.035521 -0.006545 0.006012 -0.000035 -0.000181 -0.000076 20 H 0.000346 -0.000006 0.000006 -0.000005 0.000000 0.000010 21 H 0.000022 -0.000005 0.000004 -0.000000 0.000000 -0.000000 22 H -0.017889 -0.000720 -0.003290 0.001495 -0.000037 -0.000060 23 O -0.003187 0.000219 0.000100 0.000402 -0.000004 -0.000022 24 C -0.000138 -0.000035 0.000098 0.000107 -0.000002 -0.000004 25 C 0.000213 0.000003 -0.000979 -0.000582 0.000024 -0.000030 26 H -0.000011 -0.000001 0.000012 0.000042 -0.000001 -0.000000 27 H -0.000674 0.000009 0.000084 0.006306 -0.000026 0.000102 28 H 0.000005 -0.000000 0.000032 -0.000051 -0.000000 -0.000002 29 C -0.000018 0.000000 -0.000001 0.000016 -0.000000 -0.000000 30 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 H 0.000001 -0.000000 -0.000000 -0.000001 0.000000 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 33 C 0.000322 0.000070 -0.000616 -0.000175 0.000006 0.000017 34 H 0.000011 0.000037 0.000011 -0.000037 0.000000 -0.000000 35 H 0.000123 0.000415 -0.000268 0.004104 -0.000021 -0.000006 36 H -0.000007 0.000002 0.000002 0.000001 -0.000000 -0.000000 37 Br 0.112147 -0.027723 -0.038640 0.003913 0.001656 -0.001374 19 20 21 22 23 24 1 C -0.004058 0.331446 0.366099 0.000461 -0.009267 -0.000014 2 C 0.000063 -0.033271 -0.041695 -0.000033 0.000069 -0.000002 3 C 0.000002 -0.002843 -0.003148 -0.000001 0.000001 -0.000000 4 H 0.000000 -0.000016 -0.000026 0.000000 0.000000 0.000000 5 H -0.000001 -0.000383 0.005021 0.000000 -0.000000 0.000000 6 H 0.000001 0.004155 -0.000445 -0.000002 -0.000007 0.000000 7 H 0.000009 -0.004990 0.006214 0.000006 0.000011 0.000001 8 H 0.000001 0.005208 -0.005701 -0.000002 -0.000001 0.000000 9 C -0.047638 -0.040988 -0.040842 -0.018392 0.000871 -0.000305 10 H -0.003370 0.005909 -0.005982 0.002814 -0.000063 0.000008 11 H 0.005808 -0.004843 0.006216 -0.003632 0.000755 -0.000008 12 C 0.362806 0.004108 -0.003333 0.183274 -0.089142 0.005836 13 C -0.035521 0.000346 0.000022 -0.017889 -0.003187 -0.000138 14 H -0.006545 -0.000006 -0.000005 -0.000720 0.000219 -0.000035 15 C 0.006012 0.000006 0.000004 -0.003290 0.000100 0.000098 16 H -0.000035 -0.000005 -0.000000 0.001495 0.000402 0.000107 17 H -0.000181 0.000000 0.000000 -0.000037 -0.000004 -0.000002 18 H -0.000076 0.000010 -0.000000 -0.000060 -0.000022 -0.000004 19 H 0.621333 -0.000064 0.005608 -0.024353 0.000911 0.000064 20 H -0.000064 0.605623 -0.036746 -0.003753 0.028033 0.000041 21 H 0.005608 -0.036746 0.635498 -0.000259 0.000187 0.000000 22 H -0.024353 -0.003753 -0.000259 0.495190 0.115586 -0.010208 23 O 0.000911 0.028033 0.000187 0.115586 8.557711 0.294860 24 C 0.000064 0.000041 0.000000 -0.010208 0.294860 4.465610 25 C -0.000002 -0.000660 -0.000002 -0.002497 -0.065312 0.339127 26 H 0.000000 0.000021 0.000000 0.000045 0.003977 -0.015305 27 H 0.000007 -0.000081 0.000001 0.001887 0.000596 -0.025825 28 H 0.000001 0.001615 0.000003 -0.000521 0.003465 -0.023160 29 C -0.000004 -0.000229 0.000000 0.002896 -0.064897 0.360961 30 H -0.000000 -0.000019 -0.000000 -0.000051 0.003694 -0.023677 31 H -0.000000 0.000004 -0.000000 -0.000105 0.004084 -0.021664 32 H 0.000000 0.000386 0.000000 -0.000121 0.003809 -0.024132 33 C 0.000010 0.000185 0.000000 -0.003645 -0.064994 0.334102 34 H -0.000003 -0.000005 -0.000000 -0.000151 0.004166 -0.023386 35 H -0.000015 -0.000006 0.000000 0.002215 -0.000051 -0.025855 36 H -0.000000 -0.000003 -0.000000 0.000139 0.003965 -0.014822 37 Br -0.001805 -0.000003 0.000023 0.001161 -0.000031 0.000001 25 26 27 28 29 30 1 C 0.000156 -0.000003 0.000011 -0.000385 0.000024 0.000002 2 C -0.000013 -0.000000 -0.000004 0.000013 -0.000000 -0.000000 3 C 0.000000 -0.000000 0.000000 -0.000002 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 0.000001 0.000000 0.000000 7 H 0.000003 0.000000 0.000001 0.000087 -0.000000 -0.000000 8 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 9 C -0.000014 0.000001 -0.000104 -0.000046 0.000000 0.000000 10 H 0.000000 0.000000 -0.000006 0.000004 -0.000000 -0.000000 11 H 0.000255 0.000005 0.001246 0.000204 0.000005 -0.000000 12 C 0.000229 0.000010 -0.000543 0.000153 -0.000298 0.000005 13 C 0.000213 -0.000011 -0.000674 0.000005 -0.000018 0.000001 14 H 0.000003 -0.000001 0.000009 -0.000000 0.000000 0.000000 15 C -0.000979 0.000012 0.000084 0.000032 -0.000001 0.000000 16 H -0.000582 0.000042 0.006306 -0.000051 0.000016 -0.000000 17 H 0.000024 -0.000001 -0.000026 -0.000000 -0.000000 -0.000000 18 H -0.000030 -0.000000 0.000102 -0.000002 -0.000000 0.000000 19 H -0.000002 0.000000 0.000007 0.000001 -0.000004 -0.000000 20 H -0.000660 0.000021 -0.000081 0.001615 -0.000229 -0.000019 21 H -0.000002 0.000000 0.000001 0.000003 0.000000 -0.000000 22 H -0.002497 0.000045 0.001887 -0.000521 0.002896 -0.000051 23 O -0.065312 0.003977 0.000596 0.003465 -0.064897 0.003694 24 C 0.339127 -0.015305 -0.025825 -0.023160 0.360961 -0.023677 25 C 5.336765 0.313534 0.357424 0.349329 -0.078313 0.007699 26 H 0.313534 0.653679 -0.032283 -0.030235 -0.000878 -0.000273 27 H 0.357424 -0.032283 0.596920 -0.031780 0.006452 -0.000225 28 H 0.349329 -0.030235 -0.031780 0.610958 -0.008458 -0.000136 29 C -0.078313 -0.000878 0.006452 -0.008458 5.285065 0.351614 30 H 0.007699 -0.000273 -0.000225 -0.000136 0.351614 0.614490 31 H 0.001107 0.000406 -0.000147 0.000485 0.318159 -0.031380 32 H -0.009341 0.000582 -0.000076 0.005471 0.351532 -0.033079 33 C -0.088844 0.002843 -0.007377 0.007420 -0.076418 -0.009120 34 H 0.007582 -0.000286 -0.000054 -0.000233 -0.008697 0.005464 35 H -0.006927 0.000286 0.002730 -0.000055 0.006193 -0.000076 36 H 0.003239 -0.000820 0.000352 -0.000265 -0.000792 0.000592 37 Br -0.000000 -0.000000 -0.000003 0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 C -0.000000 -0.000054 -0.000032 0.000001 0.000001 0.000000 2 C 0.000000 0.000001 0.000000 0.000000 -0.000000 -0.000000 3 C -0.000000 -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 0.000001 -0.000000 0.000000 -0.000000 0.000000 7 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 8 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 9 C -0.000000 -0.000000 -0.000016 0.000002 0.000005 0.000000 10 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 11 H -0.000000 -0.000000 -0.000003 -0.000001 0.000001 -0.000000 12 C 0.000010 0.000012 0.000016 0.000085 -0.000630 0.000007 13 C 0.000001 0.000000 0.000322 0.000011 0.000123 -0.000007 14 H -0.000000 -0.000000 0.000070 0.000037 0.000415 0.000002 15 C -0.000000 0.000000 -0.000616 0.000011 -0.000268 0.000002 16 H -0.000001 -0.000000 -0.000175 -0.000037 0.004104 0.000001 17 H 0.000000 0.000000 0.000006 0.000000 -0.000021 -0.000000 18 H 0.000000 -0.000000 0.000017 -0.000000 -0.000006 -0.000000 19 H -0.000000 0.000000 0.000010 -0.000003 -0.000015 -0.000000 20 H 0.000004 0.000386 0.000185 -0.000005 -0.000006 -0.000003 21 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000105 -0.000121 -0.003645 -0.000151 0.002215 0.000139 23 O 0.004084 0.003809 -0.064994 0.004166 -0.000051 0.003965 24 C -0.021664 -0.024132 0.334102 -0.023386 -0.025855 -0.014822 25 C 0.001107 -0.009341 -0.088844 0.007582 -0.006927 0.003239 26 H 0.000406 0.000582 0.002843 -0.000286 0.000286 -0.000820 27 H -0.000147 -0.000076 -0.007377 -0.000054 0.002730 0.000352 28 H 0.000485 0.005471 0.007420 -0.000233 -0.000055 -0.000265 29 C 0.318159 0.351532 -0.076418 -0.008697 0.006193 -0.000792 30 H -0.031380 -0.033079 -0.009120 0.005464 -0.000076 0.000592 31 H 0.653619 -0.030856 0.001793 0.000456 -0.000111 0.000177 32 H -0.030856 0.614139 0.007700 -0.000138 -0.000224 -0.000282 33 C 0.001793 0.007700 5.335887 0.348620 0.359361 0.312566 34 H 0.000456 -0.000138 0.348620 0.614031 -0.031924 -0.030164 35 H -0.000111 -0.000224 0.359361 -0.031924 0.601400 -0.032445 36 H 0.000177 -0.000282 0.312566 -0.030164 -0.032445 0.654143 37 Br 0.000000 0.000000 0.000000 0.000000 -0.000006 -0.000000 37 1 C -0.000027 2 C 0.000001 3 C 0.000000 4 H -0.000000 5 H 0.000000 6 H -0.000000 7 H 0.000000 8 H -0.000005 9 C -0.008920 10 H 0.016000 11 H -0.000243 12 C -0.037911 13 C 0.112147 14 H -0.027723 15 C -0.038640 16 H 0.003913 17 H 0.001656 18 H -0.001374 19 H -0.001805 20 H -0.000003 21 H 0.000023 22 H 0.001161 23 O -0.000031 24 C 0.000001 25 C -0.000000 26 H -0.000000 27 H -0.000003 28 H 0.000000 29 C -0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 C 0.000000 34 H 0.000000 35 H -0.000006 36 H -0.000000 37 Br 35.534678 Mulliken charges: 1 1 C -0.256535 2 C -0.248281 3 C -0.446352 4 H 0.136353 5 H 0.139514 6 H 0.141657 7 H 0.124487 8 H 0.123123 9 C -0.247142 10 H 0.123145 11 H 0.119562 12 C -0.319817 13 C -0.032741 14 H 0.171034 15 C -0.463380 16 H 0.172884 17 H 0.160116 18 H 0.166379 19 H 0.121034 20 H 0.141819 21 H 0.113287 22 H 0.282552 23 O -0.730494 24 C 0.407726 25 C -0.463173 26 H 0.104652 27 H 0.125079 28 H 0.116084 29 C -0.443915 30 H 0.114476 31 H 0.103963 32 H 0.114670 33 C -0.459680 34 H 0.114613 35 H 0.121782 36 H 0.104414 37 Br -0.552892 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001430 2 C -0.000672 3 C -0.028829 9 C -0.004435 12 C 0.083769 13 C 0.138292 15 C 0.035999 23 O -0.730494 24 C 0.407726 25 C -0.117358 29 C -0.110806 33 C -0.118870 37 Br -0.552892 APT charges: 1 1 C 0.129947 2 C 0.183815 3 C 0.118158 4 H -0.065067 5 H -0.044933 6 H -0.043374 7 H -0.080327 8 H -0.082505 9 C 0.274821 10 H -0.072050 11 H -0.071380 12 C -0.934577 13 C 1.431499 14 H -0.101707 15 C -0.034905 16 H -0.010017 17 H -0.013087 18 H 0.001884 19 H 0.025277 20 H 0.012403 21 H -0.085587 22 H 1.082638 23 O -1.552550 24 C 0.776215 25 C 0.050608 26 H -0.086705 27 H -0.067486 28 H -0.063005 29 C 0.046966 30 H -0.058229 31 H -0.151777 32 H -0.059462 33 C 0.039614 34 H -0.065426 35 H -0.062566 36 H -0.092004 37 Br -1.275120 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056763 2 C 0.020983 3 C -0.035216 9 C 0.131390 12 C 0.173339 13 C 1.329792 15 C -0.056124 23 O -1.552550 24 C 0.776215 25 C -0.166587 29 C -0.222503 33 C -0.180382 37 Br -1.275120 Electronic spatial extent (au): = 5734.5192 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8208 Y= 1.3452 Z= 3.2022 Tot= 3.9216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -154.3722 YY= -105.7706 ZZ= -104.8292 XY= -1.7192 XZ= -3.0337 YZ= -1.8226 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7148 YY= 15.8867 ZZ= 16.8281 XY= -1.7192 XZ= -3.0337 YZ= -1.8226 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 38.1037 YYY= -15.8818 ZZZ= -8.1305 XYY= 48.1028 XXY= 26.2309 XXZ= 18.9766 XZZ= 43.9065 YZZ= -2.8386 YYZ= -0.7451 XYZ= 0.3098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4693.3932 YYYY= -2862.3137 ZZZZ= -475.7209 XXXY= -49.9299 XXXZ= -30.7783 YYYX= -69.1144 YYYZ= 3.6538 ZZZX= -13.5414 ZZZY= 5.1881 XXYY= -1175.3277 XXZZ= -783.8402 YYZZ= -537.4595 XXYZ= -12.4336 YYXZ= -13.8489 ZZXY= -24.5195 N-N= 1.132607834815D+03 E-N=-9.599478532339D+03 KE= 3.059913375342D+03 Exact polarizability: 321.018 3.484 184.419 2.148 -3.222 162.376 Approx polarizability: 359.276 3.274 195.187 8.984 -6.290 188.869 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 --- -588.3950 -17.5302 -0.0153 -0.0146 -0.0125 11.9662 Low frequencies --- 13.1147 44.8404 49.7948 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 807.7112440 59.3151470 46.5077680 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 -- -588.3943 43.4332 47.7505 Red. masses -- 2.0515 3.1731 4.0709 Frc consts -- 0.4185 0.0035 0.0055 IR Inten -- 7518.7750 0.9138 0.4941 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.02 -0.01 -0.04 0.04 -0.02 -0.02 2 6 -0.00 -0.00 -0.00 -0.11 -0.09 0.05 0.10 -0.04 0.01 3 6 -0.00 -0.00 -0.00 -0.14 -0.10 0.08 0.27 0.09 -0.02 4 1 0.00 -0.00 0.00 -0.25 -0.16 0.15 0.31 0.07 0.01 5 1 0.00 -0.00 0.00 -0.10 0.01 0.13 0.39 0.09 0.03 6 1 -0.00 -0.00 -0.00 -0.10 -0.15 -0.02 0.24 0.21 -0.13 7 1 -0.00 -0.00 -0.00 -0.17 -0.20 -0.00 -0.01 -0.03 -0.03 8 1 -0.00 -0.00 0.00 -0.16 -0.04 0.16 0.13 -0.15 0.11 9 6 0.04 0.03 0.01 0.01 -0.03 -0.05 -0.03 -0.08 -0.02 10 1 0.02 0.06 0.04 0.01 -0.03 -0.01 -0.02 -0.12 0.03 11 1 0.01 -0.02 -0.01 -0.02 -0.05 -0.06 -0.08 -0.10 -0.04 12 6 0.07 0.05 -0.02 0.03 -0.01 -0.07 -0.04 -0.05 -0.06 13 6 0.23 0.01 0.02 0.02 -0.02 -0.07 -0.02 -0.05 -0.09 14 1 0.06 -0.03 0.03 0.05 0.00 -0.09 0.04 -0.01 -0.13 15 6 0.02 -0.00 -0.00 -0.02 -0.06 -0.09 -0.04 -0.14 -0.12 16 1 -0.03 0.06 -0.13 -0.02 -0.08 -0.13 -0.02 -0.23 -0.18 17 1 -0.05 -0.05 0.07 -0.02 -0.05 -0.08 0.01 -0.09 -0.13 18 1 -0.02 -0.01 0.02 -0.05 -0.07 -0.06 -0.13 -0.16 -0.06 19 1 0.25 0.11 0.02 0.04 0.01 -0.06 -0.03 -0.02 -0.05 20 1 0.02 -0.05 0.01 0.06 -0.04 -0.17 0.01 0.04 -0.06 21 1 -0.00 0.00 -0.00 0.10 0.09 0.01 0.08 -0.02 0.00 22 1 0.87 0.11 0.10 0.03 -0.01 -0.09 -0.04 -0.06 -0.07 23 8 -0.11 -0.03 -0.01 0.03 -0.04 -0.10 -0.04 -0.08 -0.06 24 6 -0.02 0.02 -0.03 0.01 0.07 0.01 -0.01 -0.04 0.01 25 6 -0.01 -0.01 0.00 0.05 0.21 -0.03 0.06 0.02 -0.00 26 1 -0.00 0.00 0.03 0.06 0.27 0.04 0.09 0.05 0.06 27 1 -0.00 -0.00 -0.02 0.07 0.23 -0.05 0.08 0.04 -0.05 28 1 -0.00 -0.00 0.01 0.07 0.22 -0.11 0.07 0.02 -0.03 29 6 -0.05 -0.03 0.02 0.00 0.07 0.02 -0.04 -0.06 0.08 30 1 -0.03 -0.01 0.01 -0.03 -0.04 0.05 -0.09 -0.10 0.09 31 1 -0.09 -0.01 -0.01 -0.01 0.16 0.11 -0.01 -0.04 0.14 32 1 -0.03 -0.01 0.01 0.05 0.10 -0.08 -0.03 -0.05 0.06 33 6 -0.01 -0.01 0.00 -0.05 0.03 0.14 -0.03 -0.05 0.05 34 1 0.00 -0.01 0.00 -0.08 -0.07 0.17 -0.08 -0.10 0.06 35 1 -0.00 0.02 -0.00 -0.05 0.03 0.14 -0.01 -0.05 0.01 36 1 0.01 -0.03 0.00 -0.07 0.11 0.22 -0.01 -0.03 0.11 37 35 -0.03 -0.01 0.00 0.03 -0.00 0.02 -0.04 0.09 0.04 4 5 6 A A A Frequencies -- 53.2984 57.9736 73.5489 Red. masses -- 3.0047 3.7597 2.2655 Frc consts -- 0.0050 0.0074 0.0072 IR Inten -- 1.7944 0.4345 3.1162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.03 -0.02 0.06 -0.03 -0.00 -0.02 -0.03 2 6 0.00 -0.02 -0.07 0.01 0.06 -0.03 0.15 0.03 -0.07 3 6 -0.07 -0.08 -0.06 -0.07 0.04 0.04 -0.06 -0.05 0.09 4 1 -0.05 -0.05 -0.10 -0.04 0.04 0.04 0.09 -0.00 0.05 5 1 -0.14 -0.11 -0.10 -0.16 0.04 0.00 -0.33 -0.12 -0.04 6 1 -0.07 -0.11 0.02 -0.07 0.01 0.12 -0.09 -0.09 0.40 7 1 0.07 0.01 -0.04 0.09 0.06 0.00 0.40 0.07 0.04 8 1 -0.00 0.01 -0.15 0.01 0.09 -0.10 0.17 0.08 -0.33 9 6 0.01 -0.03 -0.03 0.01 0.07 -0.07 0.04 -0.01 -0.08 10 1 0.01 -0.01 -0.06 0.01 0.07 -0.10 0.05 -0.01 -0.15 11 1 0.04 -0.02 -0.02 0.05 0.06 -0.06 0.11 -0.00 -0.06 12 6 0.01 -0.04 -0.02 -0.01 0.07 -0.07 0.01 -0.02 -0.07 13 6 0.03 -0.03 -0.01 -0.06 0.03 -0.06 0.01 -0.02 -0.06 14 1 0.06 -0.01 -0.02 -0.07 0.04 -0.06 0.03 -0.01 -0.07 15 6 0.02 -0.05 -0.02 -0.12 0.01 -0.06 -0.03 -0.05 -0.07 16 1 0.03 -0.10 -0.05 -0.13 0.02 -0.11 -0.03 -0.06 -0.11 17 1 0.05 -0.02 -0.02 -0.14 -0.01 -0.05 -0.03 -0.04 -0.07 18 1 -0.04 -0.05 -0.01 -0.13 -0.01 -0.04 -0.06 -0.06 -0.05 19 1 0.01 -0.04 -0.02 0.02 0.06 -0.07 -0.01 -0.04 -0.07 20 1 -0.02 -0.07 0.03 -0.02 0.06 0.01 -0.04 0.00 0.12 21 1 -0.06 -0.08 -0.05 -0.07 0.06 -0.05 -0.12 -0.08 -0.09 22 1 0.01 -0.03 0.00 -0.02 0.09 -0.09 -0.00 -0.01 -0.01 23 8 -0.00 0.02 0.03 -0.02 0.07 -0.06 -0.02 0.04 0.07 24 6 -0.03 0.02 0.01 0.10 0.00 0.00 -0.03 0.01 0.03 25 6 0.10 -0.11 0.05 0.21 -0.02 0.01 -0.12 0.01 0.03 26 1 0.09 -0.12 0.03 0.31 -0.08 0.06 -0.14 -0.01 -0.01 27 1 0.12 -0.22 -0.03 0.25 0.06 -0.09 -0.14 0.03 0.09 28 1 0.18 -0.10 0.16 0.14 -0.05 0.04 -0.16 -0.00 0.01 29 6 -0.05 0.19 0.12 0.04 -0.09 0.15 -0.00 -0.04 -0.06 30 1 -0.14 0.28 0.10 -0.06 -0.05 0.15 0.07 -0.04 -0.06 31 1 -0.07 0.20 0.11 0.14 -0.16 0.20 -0.02 -0.06 -0.10 32 1 0.04 0.21 0.24 -0.03 -0.12 0.22 -0.04 -0.05 -0.08 33 6 -0.15 0.00 -0.15 0.18 0.03 -0.07 0.02 0.02 0.05 34 1 -0.24 0.11 -0.18 0.08 0.05 -0.08 0.09 0.02 0.06 35 1 -0.14 -0.11 -0.23 0.23 0.09 -0.19 0.00 0.05 0.12 36 1 -0.17 0.00 -0.18 0.28 -0.02 -0.01 0.01 0.00 0.02 37 35 0.03 0.03 0.03 -0.05 -0.06 0.05 0.01 0.02 0.03 7 8 9 A A A Frequencies -- 90.5092 101.4793 111.8146 Red. masses -- 3.1817 4.3757 2.9744 Frc consts -- 0.0154 0.0265 0.0219 IR Inten -- 5.8559 6.0641 3.4330 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 -0.08 0.09 -0.06 0.02 0.06 0.11 2 6 0.14 0.00 -0.02 -0.04 0.04 0.03 0.05 0.15 -0.03 3 6 -0.01 -0.03 0.15 0.04 0.17 0.11 -0.08 0.02 -0.08 4 1 0.10 -0.02 0.16 0.09 0.10 0.20 -0.02 0.12 -0.22 5 1 -0.22 -0.03 0.07 0.09 0.24 0.15 -0.23 -0.14 -0.19 6 1 -0.04 -0.05 0.36 0.02 0.25 0.03 -0.09 -0.05 0.13 7 1 0.32 -0.01 0.05 -0.07 -0.01 -0.00 0.17 0.27 0.05 8 1 0.15 0.03 -0.19 -0.02 -0.03 0.08 0.05 0.23 -0.19 9 6 0.03 -0.02 -0.04 -0.02 0.10 -0.12 -0.01 0.06 0.15 10 1 0.05 -0.04 -0.08 -0.03 0.13 -0.17 -0.01 0.05 0.19 11 1 0.05 0.04 -0.02 0.04 0.09 -0.11 -0.05 0.04 0.13 12 6 -0.02 -0.06 0.03 0.00 0.09 -0.11 -0.00 0.10 0.09 13 6 -0.02 -0.02 0.11 -0.00 0.10 -0.06 -0.01 0.05 -0.03 14 1 -0.03 -0.09 0.19 0.01 0.08 -0.04 -0.05 0.12 -0.12 15 6 0.03 0.12 0.16 -0.06 0.15 -0.05 -0.01 -0.12 -0.08 16 1 0.04 0.14 0.24 -0.10 0.22 -0.07 -0.00 -0.17 -0.15 17 1 0.04 0.15 0.21 -0.12 0.11 -0.01 0.00 -0.13 -0.17 18 1 0.05 0.20 0.07 -0.03 0.16 -0.08 -0.04 -0.20 0.02 19 1 -0.00 -0.13 0.01 -0.02 0.06 -0.12 -0.02 0.17 0.10 20 1 0.03 0.03 -0.00 -0.08 0.07 -0.02 0.01 0.08 0.13 21 1 0.02 -0.02 -0.05 -0.14 0.14 -0.06 0.03 -0.03 0.08 22 1 -0.03 -0.05 -0.01 0.03 0.00 -0.04 0.01 0.04 0.05 23 8 0.02 -0.10 -0.13 0.01 -0.15 0.02 0.07 -0.12 -0.04 24 6 0.01 -0.03 -0.06 -0.05 -0.10 0.02 0.02 -0.04 -0.01 25 6 0.10 0.04 -0.08 -0.04 -0.10 0.02 0.04 0.01 -0.03 26 1 0.11 0.09 -0.01 -0.12 -0.03 0.00 0.02 0.06 -0.00 27 1 0.12 0.03 -0.13 -0.06 -0.21 0.05 0.04 -0.03 -0.03 28 1 0.14 0.05 -0.10 0.07 -0.07 0.01 0.09 0.02 -0.06 29 6 -0.01 0.02 0.01 -0.04 -0.01 0.01 0.03 0.02 -0.03 30 1 -0.08 -0.04 0.02 -0.05 -0.01 0.01 0.02 -0.03 -0.01 31 1 -0.02 0.09 0.08 -0.08 0.04 0.01 -0.01 0.10 0.00 32 1 0.05 0.04 -0.04 0.03 0.02 -0.00 0.10 0.05 -0.09 33 6 -0.07 -0.06 -0.01 -0.15 -0.13 0.03 -0.07 -0.08 0.05 34 1 -0.14 -0.11 0.00 -0.17 -0.14 0.03 -0.08 -0.13 0.07 35 1 -0.06 -0.09 -0.05 -0.16 -0.21 0.04 -0.09 -0.14 0.07 36 1 -0.08 0.00 0.05 -0.21 -0.08 0.03 -0.13 -0.01 0.07 37 35 -0.05 0.02 -0.02 0.08 -0.04 0.03 -0.01 -0.01 -0.01 10 11 12 A A A Frequencies -- 131.5291 163.6556 199.2017 Red. masses -- 4.0519 2.4497 1.8134 Frc consts -- 0.0413 0.0387 0.0424 IR Inten -- 3.6205 1.5545 2.9584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.04 0.07 0.23 0.11 -0.07 -0.04 -0.00 0.04 2 6 0.02 0.04 -0.02 0.05 0.04 -0.00 -0.03 0.01 0.02 3 6 0.00 0.02 -0.01 -0.06 -0.05 -0.00 0.00 0.02 -0.01 4 1 0.17 0.11 -0.11 -0.31 -0.14 0.09 -0.08 -0.01 0.02 5 1 -0.13 -0.14 -0.12 0.01 0.14 0.08 0.09 0.08 0.04 6 1 -0.06 0.08 0.20 0.04 -0.22 -0.18 0.03 0.01 -0.14 7 1 0.12 0.14 0.05 0.01 -0.07 -0.05 -0.06 0.02 0.02 8 1 0.06 0.01 -0.16 -0.02 0.15 0.10 -0.03 0.00 0.04 9 6 -0.13 -0.04 0.09 0.05 0.02 0.03 0.15 0.09 -0.07 10 1 -0.14 -0.03 0.15 0.09 -0.11 0.13 0.17 0.12 -0.38 11 1 -0.18 -0.09 0.06 -0.08 0.06 -0.01 0.42 0.20 0.04 12 6 -0.06 -0.02 0.04 -0.03 0.01 0.02 -0.00 -0.00 0.05 13 6 -0.02 -0.00 0.02 -0.05 -0.01 0.01 -0.04 -0.03 0.07 14 1 0.03 0.02 0.01 -0.04 0.00 -0.00 -0.04 -0.01 0.05 15 6 0.05 0.00 0.02 -0.04 -0.01 0.01 -0.03 -0.10 0.05 16 1 0.06 -0.01 0.06 -0.03 -0.04 -0.00 0.06 -0.38 -0.07 17 1 0.06 0.01 -0.01 -0.02 0.01 0.00 0.15 0.07 0.06 18 1 0.06 0.01 0.01 -0.07 -0.01 0.01 -0.31 -0.10 0.11 19 1 -0.02 0.03 0.05 -0.03 0.01 0.02 -0.03 -0.10 0.03 20 1 -0.14 0.01 0.13 0.25 0.15 -0.28 -0.02 -0.08 0.18 21 1 -0.14 -0.12 0.03 0.44 0.18 0.03 -0.21 0.00 -0.03 22 1 -0.02 -0.00 -0.05 -0.04 0.04 0.03 -0.02 0.05 0.08 23 8 -0.17 0.04 -0.13 -0.08 0.00 0.01 -0.02 -0.00 -0.02 24 6 -0.08 0.03 -0.05 -0.06 -0.03 0.00 -0.02 -0.00 -0.02 25 6 0.00 0.09 -0.07 -0.05 -0.04 0.00 -0.00 0.02 -0.02 26 1 0.15 0.02 0.03 -0.12 0.04 -0.00 0.08 -0.04 0.01 27 1 0.06 0.25 -0.17 -0.07 -0.13 0.03 0.03 0.11 -0.07 28 1 -0.13 0.05 -0.07 0.06 -0.00 -0.02 -0.09 -0.01 -0.01 29 6 -0.15 -0.11 0.08 -0.08 -0.08 0.04 -0.03 -0.03 -0.00 30 1 -0.24 -0.16 0.09 -0.09 -0.01 0.02 -0.05 -0.09 0.01 31 1 -0.04 -0.14 0.18 -0.02 -0.17 0.01 -0.02 -0.01 0.04 32 1 -0.22 -0.13 0.07 -0.15 -0.12 0.12 -0.03 -0.03 -0.05 33 6 -0.00 0.05 -0.03 -0.02 -0.02 -0.03 -0.02 -0.00 -0.00 34 1 -0.08 0.00 -0.02 -0.09 -0.01 -0.04 0.00 -0.00 -0.00 35 1 0.04 0.13 -0.12 0.01 0.01 -0.10 -0.03 -0.01 0.02 36 1 0.10 0.02 0.06 0.03 -0.04 0.00 -0.03 -0.00 -0.02 37 35 0.11 -0.01 -0.00 0.03 0.01 -0.00 0.01 0.01 -0.01 13 14 15 A A A Frequencies -- 209.8219 223.6617 226.2811 Red. masses -- 2.1248 2.0115 1.0558 Frc consts -- 0.0551 0.0593 0.0319 IR Inten -- 7.8231 4.7258 0.1387 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.14 -0.01 0.02 -0.00 -0.02 -0.01 0.02 2 6 0.03 -0.01 0.09 -0.01 0.03 -0.01 -0.01 -0.01 0.01 3 6 0.03 -0.12 -0.08 -0.02 0.03 0.00 0.01 -0.01 -0.01 4 1 -0.06 -0.04 -0.22 -0.12 -0.03 0.07 0.08 0.04 -0.06 5 1 0.09 -0.24 -0.10 0.04 0.13 0.06 -0.02 -0.09 -0.05 6 1 0.06 -0.19 -0.11 0.02 -0.01 -0.11 -0.02 0.03 0.06 7 1 -0.00 0.06 0.10 -0.01 0.02 -0.01 -0.02 0.01 0.02 8 1 0.02 0.02 0.08 -0.01 0.04 -0.01 -0.01 -0.02 0.01 9 6 0.11 -0.01 0.01 0.05 0.04 -0.04 0.02 0.00 -0.00 10 1 0.13 -0.02 -0.11 0.07 0.03 -0.18 0.01 0.02 -0.04 11 1 0.25 -0.06 0.04 0.16 0.09 0.01 0.06 0.00 0.01 12 6 0.01 0.03 -0.06 -0.05 -0.01 0.02 0.01 0.00 -0.00 13 6 -0.05 0.01 -0.06 0.01 0.00 -0.05 -0.00 -0.00 0.01 14 1 -0.05 -0.02 -0.03 -0.05 0.02 -0.08 0.00 -0.01 0.01 15 6 -0.08 0.12 -0.03 0.24 -0.03 -0.05 -0.03 -0.00 0.01 16 1 -0.21 0.47 0.09 0.20 0.20 0.23 -0.03 -0.01 -0.02 17 1 -0.32 -0.11 -0.03 0.12 -0.20 -0.27 -0.02 0.00 0.02 18 1 0.25 0.12 -0.10 0.64 -0.09 -0.07 -0.05 -0.00 0.01 19 1 -0.01 0.05 -0.06 -0.14 -0.05 -0.01 0.02 -0.00 0.00 20 1 0.02 -0.06 0.23 -0.01 0.01 0.04 -0.02 -0.02 0.04 21 1 -0.09 -0.03 0.10 -0.06 0.02 -0.02 -0.05 -0.01 0.01 22 1 -0.02 0.04 -0.04 -0.10 -0.01 0.05 0.01 0.00 -0.00 23 8 -0.02 -0.01 -0.02 -0.02 -0.00 -0.01 0.01 -0.01 -0.01 24 6 -0.01 -0.01 -0.01 -0.02 -0.00 -0.01 0.00 0.01 -0.00 25 6 -0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.00 26 1 0.06 -0.05 0.01 -0.03 0.04 -0.01 -0.21 0.19 -0.05 27 1 0.01 0.08 -0.03 -0.01 -0.02 -0.02 -0.07 -0.24 0.09 28 1 -0.08 -0.02 0.00 0.03 0.02 -0.03 0.24 0.09 -0.04 29 6 -0.02 -0.01 0.01 -0.03 -0.02 0.00 0.01 0.00 -0.01 30 1 -0.05 -0.08 0.03 -0.02 0.04 -0.01 0.10 0.32 -0.09 31 1 -0.02 0.03 0.07 0.00 -0.08 -0.03 0.06 -0.25 -0.24 32 1 -0.00 -0.00 -0.04 -0.07 -0.04 0.06 -0.14 -0.07 0.29 33 6 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 34 1 -0.01 -0.01 0.00 -0.09 -0.03 0.00 -0.32 -0.14 0.05 35 1 -0.03 -0.02 0.01 0.02 0.03 -0.08 0.13 0.10 -0.29 36 1 -0.04 -0.00 -0.00 0.04 0.01 0.06 0.20 0.05 0.31 37 35 0.00 0.01 0.00 -0.03 -0.01 0.03 0.00 0.00 -0.00 16 17 18 A A A Frequencies -- 255.6305 257.8571 272.7915 Red. masses -- 1.2179 1.4837 1.0481 Frc consts -- 0.0469 0.0581 0.0460 IR Inten -- 2.4785 0.9313 0.3705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.01 -0.00 -0.00 0.06 -0.01 -0.00 0.00 2 6 0.06 0.03 -0.05 0.04 0.02 0.03 0.00 0.00 -0.00 3 6 -0.01 0.01 0.01 0.01 -0.05 -0.02 0.00 -0.00 0.00 4 1 -0.40 -0.21 0.27 -0.19 -0.09 0.00 -0.02 -0.01 0.01 5 1 0.18 0.41 0.22 0.09 0.04 0.04 0.01 0.02 0.01 6 1 0.14 -0.19 -0.39 0.08 -0.17 -0.18 0.01 -0.01 -0.02 7 1 0.16 0.07 0.01 0.07 0.06 0.05 0.01 0.01 0.00 8 1 0.08 0.03 -0.17 0.04 0.04 -0.02 0.01 -0.00 -0.01 9 6 -0.04 -0.01 0.02 -0.02 -0.03 0.01 -0.00 -0.00 0.00 10 1 -0.05 0.01 0.04 -0.01 -0.04 0.03 -0.00 0.00 -0.00 11 1 -0.05 -0.03 0.01 -0.02 -0.06 -0.00 0.00 -0.00 0.00 12 6 0.01 -0.00 0.01 -0.02 0.01 -0.04 -0.00 -0.00 0.00 13 6 0.01 -0.01 0.02 0.02 0.04 -0.06 -0.00 -0.00 0.00 14 1 0.01 0.00 0.01 0.02 0.01 -0.03 -0.00 -0.00 0.00 15 6 -0.05 -0.02 0.01 0.08 0.11 -0.04 -0.01 -0.00 0.00 16 1 -0.11 0.12 0.00 0.25 -0.34 -0.11 -0.02 0.02 0.00 17 1 -0.16 -0.13 0.00 0.41 0.46 0.09 -0.02 -0.02 -0.00 18 1 0.06 -0.05 0.03 -0.37 0.23 -0.08 0.02 -0.00 0.00 19 1 0.04 0.01 0.02 -0.07 0.04 -0.04 0.00 0.00 0.00 20 1 -0.08 -0.01 0.13 -0.02 0.03 0.10 -0.01 -0.00 0.01 21 1 -0.13 -0.12 -0.04 -0.04 -0.02 0.04 -0.01 -0.01 -0.00 22 1 0.04 -0.01 -0.01 -0.05 -0.01 -0.03 0.00 0.00 -0.00 23 8 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 24 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 25 6 0.01 -0.00 0.00 0.00 0.00 -0.00 0.03 0.03 -0.01 26 1 0.03 -0.03 -0.00 0.02 -0.01 0.01 0.06 0.04 0.03 27 1 0.01 0.03 -0.00 0.01 0.02 -0.02 0.04 0.06 -0.04 28 1 -0.03 -0.01 0.01 -0.02 -0.01 0.00 0.02 0.03 -0.03 29 6 0.01 0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 30 1 0.03 0.05 -0.02 0.02 0.04 -0.02 0.08 0.37 -0.08 31 1 0.00 0.00 -0.04 0.00 -0.04 -0.05 0.08 -0.32 -0.25 32 1 0.02 0.02 0.02 -0.02 -0.01 0.03 -0.18 -0.11 0.38 33 6 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.02 -0.01 0.01 34 1 -0.08 -0.05 0.02 -0.04 -0.02 0.02 0.34 0.12 -0.02 35 1 0.04 0.03 -0.07 0.00 0.01 -0.02 -0.17 -0.13 0.37 36 1 0.06 0.02 0.10 0.00 0.01 0.04 -0.26 -0.03 -0.30 37 35 0.01 0.00 -0.01 -0.01 -0.02 0.01 0.00 0.00 -0.00 19 20 21 A A A Frequencies -- 286.7655 341.8231 345.1930 Red. masses -- 1.0860 2.3236 2.4641 Frc consts -- 0.0526 0.1600 0.1730 IR Inten -- 0.1597 5.6306 26.8277 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.02 0.02 0.01 0.00 0.01 0.04 0.01 2 6 -0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.00 0.03 0.03 3 6 -0.00 0.01 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.01 4 1 0.05 0.02 -0.01 -0.00 0.02 -0.01 -0.03 0.03 -0.05 5 1 -0.03 -0.03 -0.02 -0.01 -0.00 -0.01 -0.01 -0.02 -0.02 6 1 -0.02 0.04 0.05 -0.01 0.01 0.00 -0.01 -0.01 -0.01 7 1 -0.03 -0.03 -0.02 -0.01 0.01 0.00 -0.02 0.03 0.02 8 1 -0.02 -0.00 0.03 -0.01 0.02 0.02 -0.01 0.05 0.04 9 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.02 -0.03 10 1 0.00 -0.01 0.03 0.02 -0.02 -0.02 0.00 -0.06 -0.03 11 1 -0.03 0.00 -0.01 0.02 0.01 -0.00 -0.00 -0.02 -0.03 12 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.04 -0.03 -0.02 13 6 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.03 -0.04 0.01 14 1 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.04 0.02 15 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.02 0.02 16 1 -0.01 0.01 -0.00 0.02 -0.03 0.02 0.00 0.00 0.05 17 1 -0.01 -0.01 -0.00 0.03 0.02 -0.00 -0.01 -0.03 0.00 18 1 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.04 -0.01 0.01 19 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.05 -0.02 20 1 0.03 0.00 -0.05 0.02 0.01 -0.01 0.00 0.06 -0.00 21 1 0.06 0.02 -0.00 0.02 0.02 0.01 0.01 0.06 0.02 22 1 0.00 0.00 0.01 -0.00 -0.01 -0.03 0.01 0.02 -0.05 23 8 0.00 0.00 0.03 -0.00 -0.10 -0.11 -0.12 0.08 -0.05 24 6 -0.01 -0.01 0.01 -0.01 -0.03 -0.04 -0.03 0.03 -0.03 25 6 0.01 -0.01 0.00 -0.13 -0.08 -0.02 0.13 -0.15 0.02 26 1 0.38 -0.32 0.10 -0.09 -0.25 -0.15 0.15 -0.18 0.00 27 1 0.12 0.45 -0.16 -0.15 0.04 0.08 0.18 -0.36 -0.14 28 1 -0.44 -0.14 0.06 -0.32 -0.14 0.05 0.29 -0.13 0.26 29 6 0.01 0.01 -0.04 -0.04 0.16 0.09 0.00 0.04 -0.13 30 1 0.10 0.18 -0.08 -0.20 0.37 0.05 0.15 0.03 -0.13 31 1 0.01 -0.11 -0.19 -0.07 0.17 0.06 -0.11 0.09 -0.22 32 1 -0.04 -0.02 0.11 0.12 0.19 0.32 0.06 0.07 -0.20 33 6 -0.04 -0.02 0.01 0.15 0.02 0.06 0.01 0.01 0.16 34 1 -0.24 -0.11 0.04 0.30 -0.05 0.08 0.14 -0.19 0.22 35 1 0.03 -0.00 -0.17 0.14 0.23 0.15 -0.04 0.09 0.32 36 1 0.05 0.03 0.19 0.24 -0.07 0.06 -0.04 0.11 0.22 37 35 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 367.7431 404.0195 409.6392 Red. masses -- 3.3522 2.7146 2.2440 Frc consts -- 0.2671 0.2611 0.2219 IR Inten -- 5.6915 28.4644 39.3288 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.13 0.10 0.07 -0.10 0.05 -0.03 0.05 -0.02 2 6 -0.03 0.19 0.11 -0.08 0.02 -0.11 0.03 -0.00 0.05 3 6 -0.08 0.10 -0.05 -0.07 0.16 0.02 0.03 -0.06 -0.01 4 1 -0.17 0.17 -0.15 0.08 0.06 0.20 -0.04 -0.01 -0.08 5 1 -0.05 0.02 -0.06 -0.12 0.32 0.05 0.05 -0.13 -0.02 6 1 -0.04 0.02 -0.06 -0.14 0.32 0.04 0.05 -0.12 -0.02 7 1 -0.06 0.26 0.12 -0.08 0.07 -0.10 0.03 -0.02 0.04 8 1 -0.06 0.27 0.11 -0.10 0.05 -0.10 0.04 -0.01 0.04 9 6 -0.04 -0.12 -0.11 0.13 -0.08 0.11 -0.05 0.03 -0.05 10 1 -0.02 -0.19 -0.05 0.13 -0.09 0.10 -0.08 0.07 0.05 11 1 -0.04 -0.23 -0.14 0.13 -0.11 0.10 -0.11 -0.02 -0.09 12 6 0.03 -0.17 -0.14 0.06 -0.04 -0.00 0.07 0.04 -0.04 13 6 0.06 -0.13 0.02 -0.02 -0.10 -0.07 -0.01 0.03 0.05 14 1 0.13 -0.19 0.10 -0.03 -0.12 -0.05 0.00 0.03 0.05 15 6 -0.00 -0.05 0.06 -0.01 0.06 -0.03 0.03 -0.05 0.04 16 1 -0.02 0.01 0.06 0.01 0.05 0.03 0.04 -0.07 0.05 17 1 -0.04 -0.06 0.14 0.03 0.14 0.11 0.04 -0.06 -0.06 18 1 0.01 -0.01 0.02 -0.06 0.19 -0.17 0.06 -0.10 0.10 19 1 0.13 -0.24 -0.13 0.06 0.04 0.01 0.18 0.01 -0.03 20 1 -0.03 0.22 0.07 0.11 -0.20 0.07 -0.05 0.08 -0.02 21 1 -0.03 0.21 0.11 0.08 -0.21 0.03 -0.04 0.10 -0.01 22 1 0.06 -0.16 -0.11 -0.01 0.02 -0.04 0.01 0.05 -0.13 23 8 0.03 -0.02 0.03 0.04 0.05 -0.04 0.08 0.10 -0.07 24 6 0.02 -0.01 0.02 0.03 0.05 -0.04 0.08 0.07 -0.06 25 6 -0.02 0.05 0.01 -0.03 -0.05 -0.02 -0.07 -0.08 -0.03 26 1 -0.01 0.07 0.04 -0.06 -0.12 -0.13 -0.12 -0.23 -0.25 27 1 -0.02 0.13 0.04 -0.06 -0.09 0.05 -0.13 -0.08 0.12 28 1 -0.07 0.05 -0.08 -0.05 -0.07 0.09 -0.18 -0.12 0.10 29 6 0.03 -0.00 0.01 -0.00 -0.04 0.04 0.03 -0.07 0.08 30 1 0.04 0.01 0.01 -0.08 -0.09 0.05 -0.13 -0.12 0.10 31 1 0.02 -0.00 0.00 0.12 -0.10 0.12 0.23 -0.15 0.24 32 1 0.03 -0.00 0.02 -0.10 -0.08 0.04 -0.11 -0.12 0.11 33 6 -0.00 -0.02 -0.05 -0.05 0.02 0.04 -0.09 0.01 0.06 34 1 -0.05 0.06 -0.07 -0.07 -0.07 0.06 -0.15 -0.16 0.10 35 1 0.02 -0.06 -0.11 -0.07 -0.05 0.07 -0.13 -0.17 0.10 36 1 0.01 -0.05 -0.07 -0.13 0.13 0.08 -0.25 0.23 0.14 37 35 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 25 26 27 A A A Frequencies -- 470.4030 476.2773 488.4689 Red. masses -- 2.9251 2.4735 3.0131 Frc consts -- 0.3814 0.3306 0.4236 IR Inten -- 12.4525 12.8696 76.6971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.01 0.02 -0.01 0.02 -0.00 -0.00 2 6 0.00 0.00 0.00 0.00 0.02 0.02 -0.00 -0.00 -0.01 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 -0.01 -0.02 0.01 -0.02 0.01 0.00 0.01 5 1 0.01 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 0.01 -0.00 6 1 0.01 -0.01 -0.00 0.00 -0.02 0.00 -0.01 0.01 0.01 7 1 0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 -0.01 -0.01 8 1 0.01 0.00 -0.00 -0.00 0.02 0.04 -0.01 0.00 0.02 9 6 -0.00 0.01 -0.00 -0.02 -0.02 -0.02 -0.00 -0.01 0.01 10 1 -0.00 0.01 0.02 0.02 -0.07 -0.18 0.05 -0.08 -0.18 11 1 -0.02 -0.01 -0.01 0.09 0.13 0.06 0.12 0.13 0.08 12 6 0.01 0.02 -0.02 -0.12 -0.11 0.10 -0.16 -0.07 0.08 13 6 -0.03 -0.00 0.01 0.18 0.06 -0.02 0.11 0.04 -0.01 14 1 -0.03 -0.00 0.01 0.21 0.07 -0.02 0.13 0.05 -0.02 15 6 0.01 -0.01 0.01 -0.05 0.03 -0.04 -0.02 0.02 -0.03 16 1 0.02 -0.03 0.04 -0.14 0.16 -0.26 -0.08 0.10 -0.17 17 1 0.03 0.00 -0.03 -0.18 -0.06 0.11 -0.10 -0.03 0.07 18 1 0.02 -0.01 0.01 -0.11 0.00 0.01 -0.07 0.01 0.00 19 1 0.06 0.02 -0.01 -0.42 -0.13 0.04 -0.28 -0.05 0.06 20 1 0.01 -0.01 -0.01 -0.01 0.06 -0.03 0.01 0.01 -0.02 21 1 0.00 0.01 0.00 0.03 0.04 0.01 0.04 -0.01 0.00 22 1 0.03 -0.01 -0.07 -0.15 -0.18 0.25 -0.09 -0.02 0.07 23 8 0.03 -0.16 -0.15 0.13 -0.02 0.03 -0.14 0.07 -0.13 24 6 -0.03 0.10 0.10 -0.03 0.06 -0.05 0.11 -0.01 0.05 25 6 -0.00 -0.02 0.20 0.02 -0.04 -0.05 -0.05 0.02 0.08 26 1 0.04 -0.19 0.06 0.07 -0.12 -0.08 -0.16 -0.01 -0.08 27 1 0.00 -0.08 0.18 0.05 -0.10 -0.15 -0.15 0.09 0.33 28 1 -0.05 -0.06 0.46 0.04 -0.06 0.09 -0.16 0.00 0.00 29 6 0.01 -0.06 -0.05 -0.08 -0.03 0.00 0.20 0.01 0.04 30 1 0.28 -0.14 -0.04 -0.18 -0.09 0.02 0.30 0.04 0.03 31 1 0.03 -0.16 -0.15 0.08 -0.11 0.11 0.09 0.05 -0.04 32 1 -0.21 -0.11 -0.20 -0.22 -0.08 0.01 0.29 0.04 0.01 33 6 -0.04 0.19 -0.04 -0.01 0.09 0.03 -0.02 -0.07 -0.03 34 1 -0.07 0.44 -0.10 0.03 -0.00 0.05 -0.14 0.00 -0.05 35 1 -0.01 0.17 -0.12 -0.01 0.19 0.07 -0.04 -0.34 -0.07 36 1 0.01 0.03 -0.17 0.02 0.11 0.08 -0.17 0.03 -0.06 37 35 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 28 29 30 A A A Frequencies -- 579.1311 728.7470 754.3046 Red. masses -- 2.6495 3.4146 1.0743 Frc consts -- 0.5236 1.0684 0.3601 IR Inten -- 128.8472 232.0178 56.7457 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.07 -0.01 0.01 -0.01 0.03 0.02 -0.02 2 6 -0.02 -0.02 -0.04 0.00 0.00 0.00 0.05 0.03 -0.03 3 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.01 0.01 -0.00 4 1 0.06 -0.01 0.08 -0.01 0.01 -0.01 -0.07 -0.03 0.03 5 1 -0.05 0.12 0.01 -0.00 -0.01 -0.00 -0.21 0.07 -0.07 6 1 -0.06 0.12 0.01 0.01 -0.01 0.00 0.05 -0.17 0.17 7 1 -0.03 0.03 -0.03 -0.01 -0.01 -0.00 -0.36 -0.17 -0.24 8 1 -0.04 0.03 -0.03 0.00 -0.00 0.02 -0.02 -0.02 0.47 9 6 0.05 -0.11 -0.03 0.00 0.01 0.00 0.01 0.01 -0.00 10 1 0.08 -0.19 0.01 -0.01 0.05 0.01 0.02 -0.05 0.18 11 1 0.08 -0.28 -0.05 0.01 0.04 0.01 -0.18 0.01 -0.07 12 6 -0.05 0.04 -0.14 0.06 -0.02 0.03 0.01 -0.01 0.01 13 6 0.04 0.26 0.11 0.04 0.01 -0.00 0.01 0.00 -0.00 14 1 0.22 0.24 0.17 0.14 0.04 -0.02 0.03 0.01 -0.00 15 6 0.01 -0.02 0.06 0.00 0.00 -0.01 0.00 -0.00 -0.00 16 1 0.02 -0.11 -0.10 -0.02 0.04 -0.05 -0.01 0.01 -0.02 17 1 0.00 -0.11 -0.26 -0.03 -0.01 0.05 -0.01 -0.01 0.02 18 1 0.03 -0.32 0.40 -0.01 0.01 -0.02 -0.01 0.00 -0.00 19 1 0.05 0.00 -0.13 0.06 -0.01 0.03 -0.01 -0.03 -0.00 20 1 0.09 -0.10 0.06 -0.01 0.02 -0.00 -0.04 0.01 0.40 21 1 0.08 -0.13 0.06 -0.01 0.01 -0.01 -0.33 -0.20 -0.22 22 1 -0.26 -0.01 -0.17 -0.22 -0.00 -0.10 -0.06 0.00 0.00 23 8 -0.01 0.01 -0.00 0.08 0.10 -0.09 -0.00 -0.00 -0.01 24 6 -0.03 -0.02 0.01 0.02 0.03 -0.03 -0.01 -0.01 0.01 25 6 0.00 -0.00 -0.00 0.01 0.07 0.24 0.00 0.00 -0.01 26 1 0.00 0.02 0.02 0.00 0.03 0.18 -0.00 0.01 -0.00 27 1 0.01 -0.01 -0.02 -0.01 0.06 0.30 0.00 -0.01 -0.01 28 1 0.01 0.00 -0.01 -0.01 0.06 0.32 0.01 0.00 -0.00 29 6 -0.02 0.00 -0.00 -0.22 0.03 -0.10 0.00 -0.00 0.00 30 1 -0.02 0.00 -0.00 -0.32 0.00 -0.09 0.01 -0.00 0.00 31 1 -0.02 0.00 -0.00 -0.14 -0.00 -0.04 -0.00 0.00 -0.00 32 1 -0.01 0.00 0.00 -0.32 0.00 -0.09 0.01 0.00 0.00 33 6 0.00 -0.00 0.00 0.08 -0.22 -0.04 -0.00 0.00 0.00 34 1 0.01 0.00 0.00 0.08 -0.31 -0.01 -0.00 0.01 -0.00 35 1 0.00 0.03 0.01 0.07 -0.29 -0.01 -0.00 0.01 -0.00 36 1 0.02 -0.02 -0.00 0.04 -0.17 -0.01 0.00 -0.01 -0.00 37 35 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 31 32 33 A A A Frequencies -- 768.6470 803.0448 869.9085 Red. masses -- 1.8898 1.1345 1.7676 Frc consts -- 0.6578 0.4311 0.7881 IR Inten -- 2572.4863 18.7900 5.1983 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.03 0.01 -0.02 0.00 0.00 -0.00 2 6 0.01 -0.00 -0.01 -0.04 -0.02 0.03 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.01 -0.02 -0.01 0.01 -0.00 -0.00 0.00 4 1 0.01 -0.03 0.04 0.09 0.05 -0.06 0.00 0.00 -0.00 5 1 -0.05 0.05 -0.01 0.23 -0.12 0.08 0.01 -0.01 0.00 6 1 -0.00 -0.00 0.03 -0.07 0.20 -0.17 -0.00 0.01 -0.01 7 1 -0.06 -0.01 -0.04 0.23 -0.02 0.13 0.01 -0.01 0.00 8 1 -0.01 -0.00 0.06 -0.05 0.12 -0.23 -0.01 0.01 -0.00 9 6 -0.02 -0.03 -0.02 0.06 0.03 -0.03 0.00 -0.00 -0.00 10 1 0.02 -0.17 -0.05 0.05 -0.06 0.43 0.01 -0.01 0.00 11 1 -0.01 -0.10 -0.04 -0.37 -0.06 -0.20 -0.01 0.01 -0.00 12 6 -0.16 0.04 -0.04 0.00 -0.01 0.01 -0.00 -0.00 0.00 13 6 -0.09 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 14 1 -0.38 -0.11 0.07 -0.07 -0.04 0.02 -0.01 -0.00 0.00 15 6 -0.01 0.00 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.04 -0.08 0.07 -0.01 0.01 -0.06 0.00 0.00 -0.01 17 1 0.05 0.02 -0.14 -0.02 -0.02 0.01 -0.00 0.00 -0.01 18 1 0.03 -0.05 0.06 -0.01 -0.02 0.03 -0.00 -0.00 -0.00 19 1 -0.30 -0.02 -0.08 -0.24 -0.17 -0.07 0.01 0.00 0.01 20 1 0.02 -0.03 0.06 0.07 -0.16 0.23 0.00 -0.00 0.02 21 1 0.00 -0.05 0.00 -0.28 0.06 -0.12 -0.02 -0.01 -0.01 22 1 0.63 0.01 0.29 -0.06 0.03 0.15 0.01 -0.02 -0.01 23 8 0.03 -0.03 0.05 -0.01 0.00 -0.01 0.00 -0.01 -0.00 24 6 0.09 0.10 -0.08 -0.01 0.00 0.00 0.02 -0.11 -0.11 25 6 0.01 0.03 0.04 0.00 0.00 -0.00 -0.02 -0.04 0.14 26 1 -0.02 -0.03 -0.04 -0.01 0.00 -0.01 0.03 0.23 0.47 27 1 -0.01 0.02 0.11 -0.00 -0.01 -0.00 0.03 0.16 0.07 28 1 -0.02 0.01 0.11 0.01 0.00 0.02 0.04 0.02 -0.22 29 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.02 -0.05 -0.04 30 1 -0.07 -0.00 -0.02 0.01 -0.00 0.00 -0.30 0.10 -0.07 31 1 0.03 -0.01 0.02 0.00 -0.00 0.00 0.01 0.07 0.08 32 1 -0.07 -0.00 -0.02 0.00 0.00 -0.00 0.28 0.01 0.19 33 6 0.03 -0.04 -0.02 0.00 -0.01 -0.00 -0.01 0.13 -0.06 34 1 0.01 -0.12 0.00 0.00 -0.00 -0.00 0.03 -0.25 0.04 35 1 0.02 -0.12 -0.00 0.00 -0.01 -0.00 -0.09 0.11 0.14 36 1 -0.03 0.04 0.02 0.00 -0.01 -0.00 -0.17 0.43 0.15 37 35 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 34 35 36 A A A Frequencies -- 873.9026 880.5174 889.7319 Red. masses -- 1.7607 1.6705 1.5874 Frc consts -- 0.7922 0.7631 0.7404 IR Inten -- 11.1912 109.7176 76.0733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 -0.07 -0.03 0.03 -0.03 -0.08 2 6 0.01 0.00 0.00 0.03 0.02 0.05 0.02 0.01 0.07 3 6 0.00 0.01 -0.00 -0.01 0.07 -0.01 -0.05 0.05 0.02 4 1 -0.04 0.00 -0.00 -0.24 0.12 -0.11 -0.11 0.22 -0.23 5 1 -0.05 0.02 -0.02 -0.15 0.02 -0.08 0.19 -0.19 0.03 6 1 0.02 -0.05 0.03 0.08 -0.19 0.07 -0.03 0.08 -0.17 7 1 -0.03 0.03 -0.00 -0.05 0.09 0.04 0.15 -0.19 0.06 8 1 0.02 -0.05 0.02 0.11 -0.16 0.08 -0.02 0.12 0.03 9 6 0.00 -0.00 -0.01 0.03 -0.05 -0.04 -0.02 -0.07 -0.01 10 1 -0.02 0.05 0.02 -0.05 0.11 0.09 0.07 -0.23 -0.17 11 1 0.00 -0.05 -0.02 -0.02 -0.18 -0.08 0.04 0.15 0.06 12 6 0.03 0.00 0.00 0.12 -0.01 0.07 -0.02 -0.03 0.08 13 6 -0.00 0.00 0.00 -0.03 0.03 0.05 -0.06 0.02 0.07 14 1 -0.07 -0.03 0.02 -0.37 -0.10 0.14 0.06 0.10 0.01 15 6 0.00 0.01 -0.00 0.02 0.07 -0.08 0.00 0.04 -0.09 16 1 -0.00 -0.01 -0.04 -0.01 0.00 -0.30 0.01 0.02 -0.10 17 1 -0.01 -0.01 -0.03 -0.05 -0.03 -0.24 0.02 0.04 -0.18 18 1 -0.00 -0.02 0.03 -0.04 -0.11 0.14 0.00 0.01 -0.06 19 1 -0.09 -0.06 -0.03 -0.25 -0.28 -0.05 0.49 0.12 0.20 20 1 -0.00 -0.00 -0.07 -0.02 -0.04 -0.22 -0.00 -0.04 0.15 21 1 0.05 0.02 0.03 0.14 0.03 0.07 -0.16 -0.15 -0.19 22 1 0.00 -0.01 0.07 0.03 -0.01 0.23 0.15 -0.05 -0.19 23 8 -0.01 0.01 -0.01 -0.01 0.02 -0.03 -0.00 -0.01 0.02 24 6 -0.13 0.05 -0.07 0.01 -0.02 0.02 0.01 0.02 -0.02 25 6 -0.07 0.03 0.05 0.01 -0.01 -0.01 -0.00 0.01 -0.00 26 1 0.11 0.04 0.26 -0.02 -0.00 -0.03 0.01 -0.01 -0.00 27 1 0.07 -0.10 -0.31 -0.01 0.02 0.05 0.00 -0.01 -0.03 28 1 0.12 0.06 0.24 -0.02 -0.01 -0.05 0.01 0.01 0.04 29 6 0.15 0.03 0.01 -0.02 -0.01 0.01 0.01 0.01 -0.00 30 1 -0.04 -0.09 0.05 0.04 0.03 -0.01 -0.01 -0.01 0.00 31 1 0.47 -0.11 0.24 -0.12 0.03 -0.06 0.06 -0.02 0.03 32 1 -0.08 -0.05 0.06 0.06 0.01 -0.01 -0.03 -0.01 -0.00 33 6 -0.05 -0.09 -0.03 0.01 0.01 0.01 -0.00 -0.01 -0.00 34 1 0.18 -0.18 -0.00 -0.04 0.05 0.00 0.02 -0.02 -0.00 35 1 -0.03 0.32 0.05 0.00 -0.05 -0.01 0.00 0.02 0.00 36 1 0.19 -0.28 0.01 -0.03 0.04 -0.01 0.02 -0.03 0.00 37 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 -- 915.9176 940.1956 957.9079 Red. masses -- 1.7818 1.1946 1.3418 Frc consts -- 0.8807 0.6222 0.7254 IR Inten -- 14.1884 0.1724 38.1206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.09 0.00 0.00 0.00 0.00 -0.01 0.03 2 6 0.04 0.01 0.08 -0.00 0.00 -0.00 -0.01 -0.00 0.01 3 6 -0.03 0.11 0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.03 4 1 -0.37 0.31 -0.32 0.00 -0.00 0.00 0.05 -0.10 0.11 5 1 -0.01 -0.16 -0.06 -0.00 0.00 -0.00 -0.11 0.13 -0.03 6 1 0.10 -0.20 -0.04 -0.00 0.00 0.00 -0.01 -0.00 0.07 7 1 0.09 -0.09 0.07 -0.00 0.00 0.00 -0.05 0.16 0.03 8 1 0.13 -0.19 0.05 -0.00 0.00 -0.00 0.01 -0.03 -0.03 9 6 0.04 -0.00 0.03 -0.00 -0.00 -0.00 0.01 -0.03 -0.07 10 1 0.02 0.03 0.07 -0.00 -0.00 -0.01 0.01 -0.07 0.05 11 1 -0.01 -0.03 0.01 0.00 0.00 0.00 -0.10 -0.07 -0.11 12 6 -0.04 0.05 -0.05 -0.00 0.00 0.00 0.05 -0.01 0.08 13 6 0.03 0.01 -0.08 -0.00 0.00 0.00 -0.04 0.04 0.04 14 1 0.22 0.10 -0.15 0.01 0.00 -0.00 0.47 0.35 -0.19 15 6 -0.04 -0.07 0.10 -0.00 -0.00 -0.00 -0.07 -0.02 -0.05 16 1 0.02 -0.06 0.37 0.00 0.00 0.00 0.04 -0.05 0.39 17 1 0.06 0.04 0.17 0.00 0.00 -0.00 0.14 0.17 -0.15 18 1 0.07 0.06 -0.06 0.00 0.00 -0.00 0.14 0.14 -0.27 19 1 -0.24 0.15 -0.07 0.01 0.00 0.00 -0.04 -0.17 0.03 20 1 0.03 -0.17 -0.12 0.00 -0.00 -0.00 0.03 -0.03 -0.03 21 1 0.05 -0.11 -0.06 0.00 0.00 0.00 -0.01 0.14 0.06 22 1 -0.05 0.06 0.08 0.01 0.00 0.00 0.15 -0.03 0.19 23 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 24 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.02 25 6 0.00 0.00 0.00 -0.06 0.05 -0.01 0.00 0.01 0.00 26 1 -0.00 0.00 -0.00 0.11 -0.08 0.05 -0.01 -0.01 -0.03 27 1 -0.00 -0.00 0.01 0.05 -0.19 -0.35 -0.00 -0.00 0.02 28 1 -0.00 0.00 0.00 0.12 0.05 0.36 -0.01 0.00 0.03 29 6 -0.00 -0.00 -0.00 0.01 -0.05 -0.05 0.00 0.00 0.00 30 1 -0.01 0.00 -0.00 -0.35 0.15 -0.08 0.01 0.00 0.00 31 1 0.00 0.00 0.00 -0.03 0.10 0.09 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.32 0.02 0.23 0.00 0.00 -0.00 33 6 0.00 0.00 -0.00 0.04 0.01 0.06 0.01 0.00 -0.01 34 1 -0.00 -0.01 0.00 -0.21 0.33 -0.03 0.00 -0.04 0.00 35 1 -0.00 -0.01 0.00 0.08 -0.36 -0.15 -0.00 -0.02 0.01 36 1 -0.01 0.02 0.00 -0.09 -0.00 -0.11 -0.02 0.04 0.01 37 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 -- 968.0636 994.1612 1017.7322 Red. masses -- 1.5008 1.7371 1.8974 Frc consts -- 0.8287 1.0116 1.1579 IR Inten -- 19.5525 8.3781 216.2341 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.00 0.00 0.04 -0.05 0.04 -0.04 0.04 -0.04 2 6 0.03 0.01 -0.00 0.02 -0.04 0.04 -0.05 0.03 -0.02 3 6 -0.05 -0.02 0.01 -0.02 0.03 -0.05 0.05 -0.02 0.03 4 1 0.15 0.02 -0.02 0.00 -0.05 0.08 -0.04 -0.02 0.01 5 1 0.20 -0.08 0.08 -0.16 0.18 -0.06 -0.02 -0.04 -0.01 6 1 -0.12 0.25 -0.16 -0.04 0.04 0.05 0.09 -0.15 0.07 7 1 0.05 -0.24 -0.07 -0.00 0.15 0.08 -0.04 0.12 0.01 8 1 -0.12 0.29 0.12 0.05 -0.08 -0.02 0.00 -0.06 -0.09 9 6 -0.08 -0.07 -0.03 -0.02 -0.05 -0.13 0.04 -0.03 0.04 10 1 -0.10 0.07 -0.25 0.01 -0.16 -0.02 0.13 -0.24 0.02 11 1 0.19 -0.08 0.06 -0.15 -0.01 -0.16 -0.01 0.05 0.04 12 6 0.10 0.05 0.03 -0.05 0.09 0.08 -0.06 -0.02 -0.01 13 6 0.02 0.03 -0.04 0.02 0.02 -0.02 -0.00 -0.00 0.00 14 1 -0.20 0.03 -0.09 -0.43 0.12 -0.22 0.03 -0.06 0.07 15 6 -0.04 -0.02 0.04 0.05 -0.06 0.03 -0.04 0.02 -0.00 16 1 0.02 -0.07 0.21 -0.06 0.15 -0.07 0.04 -0.10 0.14 17 1 0.05 0.05 -0.01 -0.07 -0.06 0.46 0.06 0.06 -0.23 18 1 0.07 0.01 -0.01 -0.11 0.15 -0.18 0.09 -0.05 0.04 19 1 -0.34 0.00 -0.05 0.22 0.14 0.13 0.03 0.11 0.03 20 1 -0.10 0.25 0.13 0.07 -0.09 0.01 0.03 -0.11 -0.03 21 1 0.03 -0.26 -0.07 -0.04 0.14 0.06 -0.11 0.13 -0.04 22 1 0.08 -0.07 0.18 -0.02 0.07 -0.11 0.26 -0.05 0.01 23 8 0.02 0.04 -0.04 0.04 0.03 -0.02 0.12 0.10 -0.07 24 6 -0.02 -0.02 0.02 -0.02 -0.02 0.02 -0.05 -0.02 0.02 25 6 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.01 26 1 0.01 0.02 0.06 0.01 0.04 0.08 0.03 0.08 0.21 27 1 0.01 0.01 -0.03 0.01 0.01 -0.04 0.03 0.01 -0.15 28 1 0.01 -0.00 -0.04 0.02 -0.00 -0.06 0.06 0.01 -0.07 29 6 -0.00 -0.02 0.02 -0.01 -0.01 0.01 -0.02 -0.07 0.08 30 1 0.07 0.02 0.01 0.04 0.01 0.01 0.27 0.09 0.03 31 1 -0.10 0.03 -0.05 -0.07 0.02 -0.04 -0.38 0.09 -0.21 32 1 0.07 0.01 -0.00 0.04 0.00 -0.00 0.27 0.03 -0.03 33 6 -0.01 -0.00 0.01 -0.02 -0.01 0.01 -0.05 -0.02 0.02 34 1 0.00 0.05 -0.00 0.01 0.06 -0.00 0.05 0.07 -0.01 35 1 -0.00 0.04 -0.01 0.00 0.05 -0.02 -0.01 0.17 -0.02 36 1 0.03 -0.07 -0.02 0.04 -0.09 -0.02 0.11 -0.22 -0.03 37 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 -- 1034.7173 1040.5676 1042.7670 Red. masses -- 2.3429 1.4008 1.4983 Frc consts -- 1.4779 0.8937 0.9599 IR Inten -- 15.0125 8.6556 67.1840 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.09 0.01 -0.00 0.01 -0.02 0.01 -0.03 2 6 0.10 -0.12 0.04 0.01 -0.02 0.01 -0.03 0.05 -0.02 3 6 -0.09 0.07 -0.07 -0.01 0.01 -0.01 0.03 -0.03 0.03 4 1 -0.03 0.06 -0.04 -0.01 0.00 0.00 0.01 -0.01 0.00 5 1 -0.08 0.13 -0.05 -0.02 0.02 -0.01 0.05 -0.07 0.03 6 1 -0.13 0.18 -0.09 -0.01 0.01 -0.00 0.04 -0.05 0.02 7 1 0.11 -0.21 0.03 0.01 -0.01 0.01 -0.04 0.05 -0.02 8 1 0.09 -0.12 0.08 0.02 -0.03 -0.00 -0.05 0.08 -0.01 9 6 -0.08 0.16 -0.01 -0.01 0.01 0.00 0.02 -0.05 -0.00 10 1 -0.14 0.31 -0.00 -0.01 0.01 0.00 0.02 -0.04 -0.00 11 1 -0.08 0.17 -0.01 -0.01 0.03 0.00 0.04 -0.09 -0.00 12 6 -0.04 -0.04 -0.06 -0.01 -0.01 -0.00 0.02 0.02 0.01 13 6 -0.03 -0.05 0.05 0.00 -0.00 0.00 -0.01 0.02 -0.01 14 1 0.31 -0.04 0.11 0.02 -0.02 0.02 -0.06 0.06 -0.07 15 6 0.02 0.01 -0.04 -0.01 0.00 -0.00 0.03 -0.02 0.02 16 1 -0.00 0.03 -0.09 0.01 -0.02 0.02 -0.03 0.06 -0.08 17 1 -0.01 -0.02 -0.06 0.01 0.01 -0.05 -0.04 -0.04 0.16 18 1 -0.02 0.01 -0.03 0.02 -0.01 0.00 -0.06 0.02 -0.01 19 1 0.03 -0.19 -0.08 -0.00 -0.01 -0.00 0.02 0.02 0.01 20 1 0.06 -0.02 0.09 0.01 -0.01 0.01 -0.02 0.01 -0.04 21 1 0.14 -0.12 0.10 0.00 0.01 0.01 0.00 -0.02 -0.03 22 1 0.08 -0.00 0.03 0.03 -0.00 0.00 -0.12 0.01 -0.01 23 8 0.05 0.02 -0.01 -0.00 0.03 0.01 -0.01 -0.03 0.04 24 6 -0.03 0.01 -0.01 0.02 -0.04 -0.03 -0.03 0.01 -0.03 25 6 -0.02 0.03 0.00 0.09 0.03 0.02 0.02 0.11 -0.01 26 1 0.03 -0.04 -0.01 -0.09 -0.07 -0.29 0.00 -0.20 -0.34 27 1 0.01 -0.07 -0.09 -0.07 0.06 0.41 -0.03 -0.15 0.07 28 1 0.03 0.02 0.17 -0.14 -0.04 0.02 -0.05 0.03 0.46 29 6 -0.01 -0.06 0.06 0.01 -0.05 -0.07 0.00 -0.07 0.04 30 1 0.23 0.07 0.02 -0.35 0.09 -0.09 0.14 0.10 -0.00 31 1 -0.30 0.07 -0.16 0.05 0.06 0.10 -0.25 0.08 -0.12 32 1 0.23 0.03 -0.02 0.21 -0.00 0.18 0.31 0.03 0.04 33 6 -0.01 -0.01 -0.03 -0.11 -0.00 0.05 -0.01 0.00 -0.09 34 1 0.07 -0.16 0.01 0.08 0.25 -0.02 0.13 -0.37 0.01 35 1 -0.03 0.09 0.05 -0.02 0.39 -0.05 -0.07 0.15 0.14 36 1 0.02 0.02 0.04 0.21 -0.38 -0.07 -0.02 0.16 0.11 37 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 -- 1061.9566 1079.4065 1112.9401 Red. masses -- 1.6034 1.9263 1.5806 Frc consts -- 1.0654 1.3223 1.1535 IR Inten -- 38.8802 7.0629 6.0154 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 -0.09 0.16 0.01 -0.01 -0.05 -0.09 2 6 -0.04 0.10 -0.04 0.05 -0.11 -0.05 0.03 0.03 0.10 3 6 0.04 -0.04 0.08 -0.05 0.04 -0.02 -0.01 -0.03 -0.06 4 1 -0.01 0.05 -0.07 -0.05 0.08 -0.08 0.17 -0.16 0.16 5 1 0.16 -0.20 0.07 -0.00 -0.01 -0.02 -0.08 0.22 -0.00 6 1 0.08 -0.09 -0.02 -0.05 0.06 -0.09 -0.11 0.16 0.05 7 1 -0.08 0.02 -0.07 0.11 -0.38 -0.10 -0.04 0.21 0.12 8 1 -0.10 0.20 0.05 0.11 -0.26 -0.02 -0.03 0.18 0.08 9 6 -0.01 0.04 -0.02 0.08 -0.09 0.06 0.00 -0.04 0.01 10 1 -0.07 0.16 0.02 0.10 -0.15 0.06 0.01 -0.04 -0.06 11 1 0.03 -0.20 -0.06 0.17 -0.35 0.03 -0.02 0.13 0.04 12 6 -0.04 0.02 -0.03 0.00 0.03 -0.00 0.02 0.05 0.00 13 6 -0.07 -0.01 0.07 -0.06 0.00 0.03 -0.08 -0.05 -0.05 14 1 0.25 0.18 -0.07 0.23 0.15 -0.08 0.51 0.02 -0.01 15 6 0.07 -0.04 -0.04 0.06 -0.02 -0.01 0.06 0.04 0.05 16 1 -0.06 0.19 -0.20 -0.05 0.13 -0.17 -0.01 0.03 -0.28 17 1 -0.07 -0.07 0.32 -0.06 -0.06 0.23 -0.11 -0.13 0.02 18 1 -0.14 0.14 -0.20 -0.12 0.06 -0.06 -0.12 -0.13 0.29 19 1 0.00 -0.27 -0.08 -0.06 -0.08 -0.03 -0.20 0.24 0.01 20 1 0.02 -0.06 -0.07 -0.16 0.32 0.00 -0.04 -0.00 -0.04 21 1 0.20 -0.32 0.01 -0.07 0.20 0.03 -0.10 0.07 -0.09 22 1 0.11 0.12 0.12 0.07 0.12 0.13 0.09 0.09 0.12 23 8 0.02 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.00 -0.00 24 6 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 25 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.00 26 1 -0.00 0.06 0.11 0.00 0.02 0.04 -0.00 0.02 0.04 27 1 0.01 0.05 -0.01 0.00 0.02 -0.01 0.00 0.02 -0.00 28 1 0.02 -0.01 -0.12 0.01 -0.00 -0.04 0.01 -0.00 -0.04 29 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 30 1 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 31 1 -0.02 0.01 -0.01 -0.03 0.01 -0.02 -0.02 0.01 -0.01 32 1 0.01 0.00 -0.00 0.02 0.00 -0.00 0.02 0.00 -0.00 33 6 -0.02 -0.01 0.03 -0.01 -0.00 0.01 -0.01 -0.00 0.01 34 1 -0.01 0.12 -0.01 0.00 0.04 -0.00 0.00 0.03 -0.00 35 1 0.02 0.02 -0.05 0.01 0.01 -0.02 0.01 0.00 -0.02 36 1 0.05 -0.12 -0.04 0.02 -0.05 -0.01 0.01 -0.04 -0.01 37 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 -- 1141.8366 1177.7312 1218.1296 Red. masses -- 1.7237 1.9511 1.5813 Frc consts -- 1.3241 1.5945 1.3824 IR Inten -- 129.4700 32.5551 22.0757 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 0.06 -0.01 0.01 -0.10 0.04 0.01 -0.01 2 6 -0.09 -0.04 -0.06 0.01 -0.00 0.09 -0.04 -0.02 0.00 3 6 0.05 0.04 0.04 0.00 -0.02 -0.06 0.02 0.02 -0.00 4 1 -0.20 0.11 -0.10 0.08 -0.13 0.12 -0.06 0.00 0.00 5 1 -0.04 -0.13 -0.05 -0.11 0.19 -0.03 -0.06 0.00 -0.04 6 1 0.15 -0.25 0.06 -0.06 0.08 0.07 0.05 -0.08 0.05 7 1 0.06 0.01 0.01 0.05 0.11 0.14 0.04 0.04 0.05 8 1 0.03 -0.22 -0.22 0.02 0.02 -0.01 -0.03 0.01 -0.10 9 6 -0.11 0.01 -0.01 -0.01 0.02 0.14 -0.03 -0.06 -0.02 10 1 0.06 -0.34 -0.24 0.07 -0.13 -0.08 -0.04 0.01 -0.10 11 1 0.01 0.28 0.08 0.11 0.22 0.22 0.03 0.02 0.02 12 6 0.11 0.01 -0.00 0.05 -0.05 -0.11 -0.01 0.10 -0.03 13 6 -0.06 -0.01 -0.03 -0.02 0.10 0.08 0.04 -0.05 0.12 14 1 0.15 0.12 -0.12 -0.32 0.10 0.02 0.17 -0.35 0.49 15 6 0.04 0.01 0.04 0.02 -0.08 -0.04 -0.00 -0.04 -0.09 16 1 -0.02 0.04 -0.17 -0.05 0.14 0.05 -0.02 0.06 0.04 17 1 -0.07 -0.09 0.08 0.04 0.03 0.26 0.05 0.05 0.01 18 1 -0.09 -0.05 0.14 -0.04 0.18 -0.33 0.04 0.13 -0.30 19 1 -0.25 0.02 -0.06 -0.16 -0.27 -0.19 -0.27 0.38 -0.01 20 1 0.18 -0.19 0.20 0.02 -0.11 0.03 0.00 0.05 0.08 21 1 -0.10 0.05 -0.01 -0.13 0.01 -0.14 -0.09 0.02 -0.06 22 1 0.15 -0.25 0.01 0.09 -0.29 -0.07 -0.15 0.29 0.13 23 8 -0.02 0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 -0.01 24 6 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.02 0.06 25 6 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 26 1 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.03 -0.04 27 1 -0.01 0.00 0.03 -0.01 -0.00 0.02 -0.00 -0.03 -0.03 28 1 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 0.02 29 6 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.01 -0.02 30 1 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.08 -0.01 -0.01 31 1 0.03 -0.01 0.01 0.02 -0.01 0.00 0.04 0.00 0.03 32 1 -0.02 -0.00 0.00 -0.02 -0.00 -0.00 -0.03 -0.01 0.03 33 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.02 34 1 -0.01 0.00 0.00 -0.02 0.01 0.00 0.02 -0.07 0.00 35 1 0.00 -0.03 -0.00 0.00 -0.02 -0.00 -0.02 0.03 0.04 36 1 -0.01 0.02 -0.00 -0.01 0.01 -0.01 -0.00 0.05 0.04 37 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 -- 1231.9267 1234.0969 1248.3821 Red. masses -- 2.6529 2.6482 1.5251 Frc consts -- 2.3722 2.3763 1.4004 IR Inten -- 40.6482 41.7970 19.8321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.07 -0.04 0.04 2 6 0.01 0.00 0.00 -0.01 -0.00 0.01 0.10 0.05 -0.06 3 6 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.08 -0.04 0.05 4 1 0.01 -0.00 0.00 -0.01 -0.01 0.01 0.14 0.07 -0.08 5 1 0.01 0.00 0.00 -0.03 0.02 -0.01 0.24 -0.13 0.14 6 1 -0.01 0.01 -0.00 0.01 -0.01 0.02 -0.12 0.18 -0.21 7 1 -0.00 -0.00 -0.00 0.02 0.00 0.03 -0.23 0.06 -0.19 8 1 0.01 -0.00 0.01 -0.01 -0.00 -0.03 0.12 -0.13 0.25 9 6 -0.00 0.01 0.01 -0.00 0.01 0.01 0.01 0.02 -0.01 10 1 0.01 -0.03 -0.00 -0.00 0.00 -0.00 0.15 -0.34 0.01 11 1 0.00 0.01 0.01 0.02 -0.01 0.02 -0.16 0.25 -0.02 12 6 0.00 -0.01 -0.00 0.01 -0.02 0.01 0.02 0.01 -0.02 13 6 -0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.03 14 1 -0.03 0.04 -0.05 -0.03 0.09 -0.11 0.03 -0.05 0.09 15 6 -0.00 0.00 0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 16 1 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.01 0.03 -0.01 17 1 -0.01 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.02 18 1 0.01 -0.01 0.02 -0.01 -0.03 0.06 -0.02 0.04 -0.07 19 1 0.05 -0.05 -0.00 -0.02 -0.15 -0.03 -0.16 0.16 -0.02 20 1 0.01 -0.03 -0.01 -0.01 0.02 0.02 0.06 -0.22 -0.18 21 1 -0.00 -0.01 -0.00 -0.00 -0.04 -0.02 0.07 0.24 0.17 22 1 0.01 -0.01 0.02 0.05 0.03 -0.07 0.11 -0.16 -0.04 23 8 0.01 -0.03 -0.02 -0.04 -0.00 -0.02 0.01 0.02 -0.01 24 6 -0.11 0.25 0.19 0.28 -0.01 0.18 -0.01 -0.05 0.06 25 6 0.04 -0.09 -0.02 -0.11 0.01 -0.03 0.00 0.02 -0.01 26 1 -0.13 0.11 -0.04 0.15 -0.09 0.12 0.01 -0.04 -0.06 27 1 0.03 0.18 0.03 0.06 -0.13 -0.45 -0.01 -0.05 -0.01 28 1 -0.05 -0.06 -0.43 0.20 0.08 0.05 -0.01 0.00 0.05 29 6 0.03 -0.10 -0.08 -0.04 0.00 -0.05 0.00 0.02 -0.02 30 1 -0.31 0.19 -0.12 -0.26 0.01 -0.05 -0.07 -0.04 -0.00 31 1 -0.03 0.18 0.17 -0.09 0.06 -0.01 0.06 -0.01 0.03 32 1 0.35 -0.01 0.28 -0.14 -0.03 0.02 -0.07 -0.01 0.03 33 6 0.03 -0.04 -0.07 -0.10 -0.01 -0.07 0.00 0.01 -0.02 34 1 0.06 -0.37 0.02 0.26 -0.15 -0.02 0.00 -0.05 0.00 35 1 -0.04 -0.15 0.11 -0.10 0.43 0.12 -0.02 0.01 0.04 36 1 0.05 0.02 0.06 0.18 -0.07 0.17 -0.01 0.06 0.03 37 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 -- 1272.2456 1305.6773 1322.0520 Red. masses -- 1.7632 1.5497 1.2135 Frc consts -- 1.6815 1.5566 1.2496 IR Inten -- 46.5412 193.6788 30.8248 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.02 0.02 -0.04 0.00 0.07 0.02 -0.04 2 6 0.02 -0.02 -0.06 0.00 -0.05 -0.03 0.02 0.00 -0.01 3 6 -0.01 0.01 0.05 0.03 0.03 0.02 -0.05 -0.02 0.03 4 1 -0.04 0.10 -0.09 -0.10 0.07 -0.05 0.06 0.05 -0.05 5 1 0.07 -0.12 0.03 -0.06 -0.04 -0.04 0.13 -0.08 0.09 6 1 0.02 -0.02 -0.09 0.07 -0.09 0.00 -0.07 0.11 -0.13 7 1 -0.14 0.18 -0.06 -0.01 0.02 -0.02 -0.24 0.49 0.02 8 1 -0.02 0.04 0.03 -0.18 0.34 0.00 0.21 -0.42 -0.01 9 6 0.03 -0.07 0.00 0.04 -0.06 0.02 -0.05 -0.02 0.04 10 1 -0.12 0.30 0.04 -0.18 0.45 0.05 -0.12 0.20 -0.10 11 1 -0.14 0.44 0.05 -0.05 0.16 0.03 0.17 -0.18 0.07 12 6 0.04 -0.03 -0.03 -0.05 -0.03 -0.03 -0.02 0.01 -0.01 13 6 -0.01 0.04 0.02 -0.03 0.01 0.00 0.01 -0.01 -0.01 14 1 -0.07 0.01 0.05 -0.02 0.15 -0.15 -0.02 0.03 -0.06 15 6 0.01 -0.02 -0.00 0.01 0.00 0.02 -0.01 0.01 0.00 16 1 -0.02 0.05 0.00 -0.00 0.01 -0.02 0.01 -0.03 0.01 17 1 0.02 0.00 0.05 -0.01 -0.02 -0.01 -0.01 0.01 -0.01 18 1 -0.02 0.05 -0.08 -0.04 0.00 0.03 0.02 -0.03 0.04 19 1 -0.13 0.15 -0.01 0.04 0.03 0.01 0.14 -0.21 -0.02 20 1 -0.10 0.23 0.00 -0.09 0.21 0.02 0.08 -0.06 0.14 21 1 -0.16 0.37 0.06 -0.17 0.37 0.04 -0.20 0.10 -0.13 22 1 -0.20 0.00 -0.09 0.32 -0.11 0.08 -0.02 0.24 0.15 23 8 -0.04 -0.04 0.04 0.03 0.04 -0.03 0.01 0.00 -0.01 24 6 0.08 0.12 -0.11 -0.06 -0.09 0.09 -0.01 -0.02 0.01 25 6 -0.02 -0.04 0.02 0.02 0.03 -0.01 0.00 0.00 -0.00 26 1 0.00 0.07 0.14 0.01 -0.06 -0.11 0.00 0.00 -0.01 27 1 0.02 0.09 -0.05 -0.02 -0.08 0.04 -0.01 -0.01 0.01 28 1 0.07 0.01 -0.10 -0.05 -0.01 0.06 -0.01 -0.00 0.02 29 6 -0.02 -0.04 0.03 0.02 0.03 -0.03 0.00 0.01 -0.00 30 1 0.11 0.10 -0.01 -0.10 -0.08 0.01 -0.01 -0.02 0.00 31 1 -0.14 0.03 -0.06 0.09 -0.01 0.04 0.01 -0.01 0.00 32 1 0.14 0.03 -0.06 -0.11 -0.03 0.06 -0.02 -0.00 0.01 33 6 -0.03 -0.02 0.03 0.02 0.02 -0.03 0.00 0.00 -0.00 34 1 0.05 0.10 -0.01 -0.04 -0.08 0.01 -0.01 -0.01 0.00 35 1 0.03 0.04 -0.09 -0.03 -0.04 0.07 -0.00 -0.00 0.01 36 1 0.05 -0.14 -0.04 -0.02 0.09 0.03 -0.01 0.02 0.00 37 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 -- 1346.4026 1352.1326 1370.2243 Red. masses -- 1.0834 1.1412 1.3148 Frc consts -- 1.1571 1.2293 1.4544 IR Inten -- 48.2738 14.2270 27.9411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.01 -0.00 -0.03 -0.01 0.00 -0.02 -0.03 2 6 0.00 -0.04 -0.01 0.04 -0.00 -0.02 0.03 -0.11 -0.01 3 6 0.01 0.01 0.01 0.01 0.01 0.00 0.01 0.02 0.04 4 1 -0.05 0.03 -0.02 -0.02 0.03 -0.03 -0.12 0.10 -0.09 5 1 -0.03 -0.02 -0.02 -0.05 0.03 -0.02 -0.06 -0.07 -0.02 6 1 0.02 -0.02 -0.01 0.03 -0.04 0.00 0.02 0.02 -0.09 7 1 -0.03 0.08 0.02 0.05 -0.22 -0.08 -0.21 0.50 0.06 8 1 -0.08 0.15 -0.00 -0.14 0.37 0.11 -0.15 0.29 -0.00 9 6 -0.01 0.00 0.02 -0.07 0.02 0.03 0.00 0.09 0.01 10 1 0.16 -0.39 -0.07 -0.01 -0.07 -0.11 0.13 -0.24 0.02 11 1 -0.14 0.35 0.05 0.19 -0.28 0.06 0.09 -0.36 -0.07 12 6 0.01 0.02 -0.03 0.00 0.02 0.01 0.00 0.02 0.03 13 6 0.02 -0.01 -0.02 0.02 -0.01 -0.01 -0.00 -0.00 -0.01 14 1 -0.05 0.01 -0.04 0.01 -0.06 0.04 0.07 -0.11 0.13 15 6 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.01 16 1 0.01 -0.03 0.02 0.01 -0.02 0.03 0.01 0.01 0.04 17 1 -0.00 0.00 -0.02 -0.00 0.02 0.03 -0.00 0.01 0.06 18 1 0.02 -0.03 0.04 0.03 -0.03 0.03 -0.00 -0.02 0.01 19 1 0.19 -0.35 -0.08 0.06 -0.17 -0.02 -0.07 0.01 0.01 20 1 -0.15 0.26 -0.04 0.18 -0.42 -0.05 -0.15 0.29 0.02 21 1 0.06 -0.04 0.04 -0.22 0.52 0.06 0.00 -0.05 -0.03 22 1 -0.11 0.49 0.30 -0.12 0.14 0.03 0.04 -0.31 -0.22 23 8 0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 24 6 -0.01 -0.01 0.00 0.02 0.02 -0.02 0.00 0.01 -0.01 25 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 26 1 0.01 -0.01 -0.01 -0.00 0.03 0.04 -0.01 -0.02 -0.03 27 1 -0.00 -0.01 0.01 -0.00 0.02 0.00 0.01 0.00 -0.03 28 1 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 0.01 -0.04 29 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 30 1 -0.01 -0.01 0.00 0.02 0.02 -0.00 0.01 0.01 -0.00 31 1 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.01 -0.00 -0.00 0.03 0.01 -0.01 0.01 0.00 -0.00 33 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 34 1 -0.01 0.00 -0.00 0.01 0.03 -0.00 0.01 -0.01 0.00 35 1 0.00 0.00 0.01 0.01 0.02 -0.02 0.00 -0.02 -0.01 36 1 -0.02 0.02 -0.00 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 37 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 -- 1395.0873 1396.4182 1410.7912 Red. masses -- 1.2680 1.2699 1.2581 Frc consts -- 1.4541 1.4590 1.4754 IR Inten -- 5.9513 6.9741 13.1564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.02 -0.03 0.01 2 6 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 4 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.04 -0.03 0.04 5 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.05 -0.01 0.01 6 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.03 0.04 7 1 -0.01 0.01 0.00 -0.02 0.06 0.01 0.06 -0.12 -0.01 8 1 -0.01 0.01 0.00 -0.02 0.04 -0.00 0.06 -0.14 -0.02 9 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 10 1 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 0.03 -0.00 11 1 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.06 -0.00 12 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.03 13 6 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.05 -0.06 14 1 -0.01 0.02 -0.03 -0.00 0.01 -0.01 0.12 -0.25 0.31 15 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.02 0.00 -0.09 16 1 -0.02 0.00 -0.05 -0.01 0.02 -0.00 0.11 0.01 0.48 17 1 0.03 0.01 -0.04 0.01 0.00 -0.01 -0.16 -0.05 0.41 18 1 0.02 0.02 -0.02 -0.01 0.00 0.00 -0.18 -0.24 0.25 19 1 -0.01 0.00 -0.00 -0.01 0.03 0.01 0.11 -0.21 0.01 20 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.06 0.14 0.01 21 1 0.01 -0.01 0.00 0.04 -0.04 0.00 -0.05 0.08 0.01 22 1 0.01 0.02 -0.00 0.01 -0.02 -0.00 0.11 -0.12 -0.01 23 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 0.02 -0.02 0.02 -0.00 0.02 0.02 -0.00 -0.00 0.01 25 6 -0.01 -0.01 -0.05 -0.00 -0.03 -0.10 0.00 0.00 0.01 26 1 0.09 0.07 0.15 0.11 0.24 0.34 -0.01 -0.02 -0.03 27 1 -0.07 0.03 0.14 -0.15 0.15 0.34 0.01 -0.01 -0.02 28 1 0.04 -0.01 0.18 0.06 -0.06 0.39 -0.01 0.00 -0.03 29 6 -0.11 0.02 -0.04 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 30 1 0.44 -0.10 -0.02 0.06 0.01 -0.02 0.10 -0.02 -0.01 31 1 0.36 -0.18 0.29 0.04 0.01 0.08 0.08 -0.04 0.07 32 1 0.38 0.14 0.19 0.06 0.01 0.05 0.08 0.03 0.05 33 6 -0.03 0.07 0.00 0.03 -0.09 -0.02 0.00 -0.01 -0.00 34 1 0.10 -0.24 0.08 -0.11 0.34 -0.12 -0.03 0.03 -0.01 35 1 -0.03 -0.25 -0.06 0.01 0.35 0.13 -0.00 0.05 0.03 36 1 0.19 -0.21 -0.08 -0.21 0.30 0.17 -0.03 0.03 0.01 37 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 -- 1419.0645 1422.9737 1431.4456 Red. masses -- 1.2410 1.5293 1.2474 Frc consts -- 1.4724 1.8245 1.5059 IR Inten -- 2.6751 5.4808 0.2063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.07 -0.14 -0.01 -0.00 0.01 0.00 2 6 0.00 -0.00 -0.00 -0.06 0.10 0.00 -0.01 0.02 -0.00 3 6 -0.00 0.00 -0.00 0.01 -0.03 -0.01 0.08 -0.10 0.06 4 1 0.01 -0.00 0.01 -0.00 -0.02 -0.02 -0.33 0.20 -0.40 5 1 0.01 -0.01 -0.00 0.01 0.08 0.03 -0.43 0.35 -0.02 6 1 0.00 -0.01 0.00 -0.04 0.07 0.05 -0.13 0.51 -0.19 7 1 -0.01 0.01 -0.00 0.13 -0.27 -0.02 0.01 -0.04 -0.02 8 1 -0.00 0.01 -0.00 0.14 -0.32 -0.04 0.01 -0.03 -0.02 9 6 0.00 -0.01 -0.00 -0.01 0.08 0.02 0.00 -0.01 -0.01 10 1 -0.01 0.01 0.00 0.10 -0.19 -0.02 -0.01 0.02 0.00 11 1 -0.01 0.03 -0.00 0.05 -0.22 -0.03 -0.01 0.03 -0.00 12 6 0.00 0.01 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.01 13 6 -0.01 0.02 -0.02 0.01 -0.02 0.01 0.00 -0.00 0.01 14 1 0.04 -0.08 0.10 -0.00 0.02 -0.04 -0.03 0.04 -0.04 15 6 0.00 -0.01 -0.01 -0.01 -0.01 0.04 0.00 0.01 -0.02 16 1 0.00 0.03 0.07 -0.06 0.01 -0.19 0.04 -0.03 0.10 17 1 -0.00 0.01 0.07 0.08 0.04 -0.13 -0.06 -0.03 0.06 18 1 -0.03 -0.04 0.04 0.09 0.08 -0.10 -0.04 -0.05 0.06 19 1 0.04 -0.06 0.01 -0.03 0.01 -0.01 -0.01 0.07 0.01 20 1 0.00 -0.01 0.01 -0.25 0.53 -0.01 0.02 -0.04 0.02 21 1 0.03 -0.02 0.01 -0.21 0.35 0.01 0.03 -0.03 0.01 22 1 -0.01 -0.03 0.00 0.01 -0.07 -0.07 -0.01 0.03 0.04 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 -0.01 -0.00 0.01 0.00 0.00 -0.00 25 6 -0.00 -0.02 -0.08 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 26 1 0.11 0.19 0.28 0.04 0.01 0.05 -0.00 0.01 0.01 27 1 -0.13 0.09 0.29 -0.03 0.02 0.07 -0.00 0.00 0.00 28 1 0.03 -0.05 0.34 0.02 -0.00 0.06 -0.00 -0.00 0.01 29 6 0.07 -0.01 0.02 0.01 -0.00 0.00 0.00 0.00 0.00 30 1 -0.29 0.04 0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 31 1 -0.23 0.12 -0.19 -0.02 0.02 -0.01 -0.00 -0.00 -0.01 32 1 -0.26 -0.10 -0.10 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 33 6 -0.02 0.08 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 34 1 0.08 -0.29 0.10 -0.01 -0.00 -0.00 0.00 -0.01 0.00 35 1 -0.03 -0.29 -0.07 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 36 1 0.19 -0.24 -0.13 0.00 0.01 0.01 0.01 -0.01 -0.01 37 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 -- 1438.6087 1459.7078 1496.3864 Red. masses -- 1.4230 1.6336 1.0572 Frc consts -- 1.7351 2.0508 1.3948 IR Inten -- 19.9240 19.5507 2.6798 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 3 6 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 4 1 0.06 -0.04 0.08 -0.00 0.01 -0.00 0.00 -0.00 0.00 5 1 0.09 -0.07 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 6 1 0.02 -0.10 0.04 0.00 0.00 -0.01 0.00 -0.00 -0.01 7 1 -0.00 0.02 0.01 -0.01 0.02 -0.00 0.02 0.01 0.01 8 1 -0.00 0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.02 9 6 -0.01 0.06 0.00 -0.02 0.06 -0.01 -0.00 -0.00 -0.00 10 1 0.05 -0.10 0.01 0.02 -0.04 -0.05 -0.00 -0.01 0.05 11 1 0.05 -0.15 -0.02 0.00 -0.20 -0.06 0.05 0.02 0.02 12 6 0.01 -0.07 -0.05 0.05 -0.15 -0.01 -0.00 0.01 0.00 13 6 0.02 -0.05 0.10 -0.06 0.11 -0.08 0.01 -0.02 0.01 14 1 -0.20 0.31 -0.34 -0.03 -0.14 0.21 -0.02 0.03 -0.06 15 6 0.01 0.06 -0.09 0.02 -0.06 0.03 0.00 -0.01 -0.01 16 1 0.17 -0.16 0.30 -0.15 0.33 -0.01 -0.09 0.24 0.08 17 1 -0.24 -0.11 0.20 0.20 0.10 -0.04 0.15 0.12 -0.08 18 1 -0.10 -0.17 0.22 -0.17 0.03 -0.03 -0.14 -0.09 0.12 19 1 -0.12 0.45 0.03 0.22 0.43 0.16 -0.05 -0.02 -0.02 20 1 -0.03 0.06 -0.02 0.01 -0.02 0.01 0.01 -0.01 -0.05 21 1 -0.03 0.03 -0.01 0.01 -0.01 0.00 -0.04 -0.02 -0.02 22 1 -0.10 0.14 0.16 -0.00 0.14 0.57 0.00 0.05 -0.08 23 8 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.02 0.02 -0.00 26 1 0.01 0.03 0.03 0.02 -0.04 -0.01 0.25 -0.21 0.06 27 1 -0.01 0.01 0.03 0.00 -0.02 -0.01 -0.09 -0.12 0.15 28 1 -0.00 -0.01 0.04 0.02 0.01 -0.04 0.12 0.07 -0.16 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 -0.03 30 1 -0.02 0.00 0.00 -0.00 -0.02 0.00 0.23 0.12 -0.06 31 1 -0.01 0.00 -0.02 0.01 -0.02 -0.01 -0.09 0.34 0.28 32 1 -0.01 -0.00 -0.01 0.02 0.01 0.01 -0.24 -0.12 0.16 33 6 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.03 34 1 0.01 -0.03 0.01 0.02 0.02 -0.01 -0.10 -0.18 0.06 35 1 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.09 0.18 -0.13 36 1 0.02 -0.03 -0.02 0.01 0.01 0.02 -0.22 -0.02 -0.29 37 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 -- 1499.4139 1503.9078 1505.0890 Red. masses -- 1.0694 1.0480 1.0539 Frc consts -- 1.4166 1.3965 1.4066 IR Inten -- 9.3288 0.1652 1.2581 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 -0.01 2 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 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 -0.02 0.01 -0.02 5 1 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.02 0.02 6 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.06 7 1 0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.09 -0.03 -0.04 8 1 -0.00 0.00 0.01 0.00 0.00 -0.01 0.02 0.01 -0.10 9 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.01 -0.01 0.07 -0.00 -0.00 0.02 0.00 -0.00 0.01 11 1 0.06 0.04 0.03 0.01 0.00 0.00 0.01 0.01 0.00 12 6 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 13 6 0.02 -0.04 0.02 0.00 0.00 -0.00 0.01 -0.02 0.01 14 1 -0.04 0.07 -0.12 0.00 -0.00 0.00 -0.01 0.03 -0.05 15 6 0.00 -0.03 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 16 1 -0.18 0.48 0.14 0.01 -0.01 0.00 -0.07 0.18 0.04 17 1 0.31 0.25 -0.14 -0.01 -0.01 -0.01 0.13 0.11 -0.03 18 1 -0.25 -0.18 0.24 -0.00 0.01 -0.01 -0.06 -0.09 0.10 19 1 -0.10 -0.05 -0.03 0.00 0.00 0.00 -0.03 -0.02 -0.01 20 1 0.00 0.01 -0.03 -0.00 -0.00 0.00 -0.02 0.01 0.08 21 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.06 0.03 0.03 22 1 0.01 0.08 -0.19 0.00 -0.01 0.01 0.00 0.02 -0.06 23 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 25 6 0.00 -0.01 0.00 0.01 0.03 -0.01 0.03 0.01 -0.00 26 1 -0.09 0.02 -0.07 0.24 -0.06 0.18 -0.08 0.21 0.09 27 1 0.03 0.14 -0.04 -0.09 -0.41 0.12 0.03 -0.26 -0.09 28 1 0.07 0.01 0.05 -0.23 -0.03 -0.18 -0.38 -0.11 0.02 29 6 -0.00 0.01 0.02 -0.01 -0.03 0.03 0.01 -0.00 -0.01 30 1 -0.16 -0.05 0.03 -0.05 0.47 -0.10 0.07 -0.03 -0.00 31 1 0.07 -0.22 -0.17 0.16 -0.07 0.16 -0.05 0.11 0.06 32 1 0.16 0.08 -0.13 0.03 0.04 -0.46 -0.08 -0.04 0.10 33 6 0.01 0.00 -0.02 0.00 0.00 -0.02 -0.04 -0.01 0.01 34 1 -0.15 0.04 -0.02 -0.11 0.09 -0.03 0.51 0.13 -0.03 35 1 -0.08 -0.04 0.20 -0.09 -0.09 0.21 0.09 -0.16 -0.34 36 1 0.11 -0.06 0.04 0.16 -0.05 0.12 -0.01 0.18 0.26 37 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 -- 1508.5805 1513.2446 1513.8589 Red. masses -- 1.0558 1.0588 1.0603 Frc consts -- 1.4157 1.4285 1.4317 IR Inten -- 0.4266 3.6516 3.2000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 2 6 -0.03 0.00 -0.05 0.01 -0.00 0.01 0.01 -0.00 0.01 3 6 0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 4 1 0.11 -0.07 0.13 -0.03 0.02 -0.03 -0.04 0.02 -0.04 5 1 -0.25 -0.16 -0.15 0.06 0.04 0.03 0.07 0.04 0.04 6 1 0.06 -0.00 -0.33 -0.02 0.00 0.08 -0.02 0.01 0.09 7 1 0.46 0.16 0.21 -0.07 -0.02 -0.03 -0.08 -0.02 -0.03 8 1 -0.06 -0.11 0.52 0.01 0.03 -0.08 0.01 0.03 -0.08 9 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 -0.01 -0.00 -0.02 10 1 -0.00 -0.01 0.05 -0.01 -0.02 0.16 -0.02 -0.03 0.22 11 1 0.04 0.02 0.02 0.12 0.07 0.05 0.18 0.08 0.07 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 -0.01 -0.00 0.00 -0.01 0.00 0.00 14 1 0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.01 15 6 -0.00 -0.00 -0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.01 16 1 -0.01 0.01 -0.02 -0.03 -0.03 -0.16 -0.01 -0.06 -0.14 17 1 0.03 0.04 0.05 0.12 0.21 0.28 0.08 0.15 0.23 18 1 0.05 -0.04 0.03 0.35 -0.17 0.10 0.29 -0.12 0.06 19 1 0.01 -0.00 -0.00 0.02 0.04 0.01 0.01 0.03 0.01 20 1 0.03 0.02 -0.21 0.02 -0.00 -0.08 0.02 0.01 -0.11 21 1 -0.15 -0.08 -0.08 -0.05 -0.04 -0.03 -0.08 -0.05 -0.04 22 1 0.00 -0.02 0.01 0.00 -0.01 0.06 0.02 -0.02 0.03 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.01 0.00 -0.00 -0.01 -0.01 -0.02 -0.01 0.02 0.02 25 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 0.02 -0.01 26 1 0.04 -0.02 0.02 0.00 -0.10 -0.08 0.26 -0.18 0.10 27 1 -0.02 -0.05 0.03 0.00 0.16 0.02 -0.10 -0.18 0.17 28 1 -0.02 -0.00 -0.03 0.20 0.06 -0.00 0.05 0.05 -0.17 29 6 0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.02 0.01 30 1 -0.01 -0.03 0.01 0.16 0.04 -0.03 -0.20 -0.20 0.07 31 1 -0.01 -0.00 -0.02 -0.08 0.22 0.16 0.04 -0.26 -0.27 32 1 0.00 -0.00 0.02 -0.17 -0.08 0.13 0.21 0.09 -0.03 33 6 -0.01 -0.00 -0.00 -0.01 0.00 -0.03 -0.00 -0.01 0.02 34 1 0.15 0.07 -0.02 -0.00 0.21 -0.07 0.12 -0.07 0.03 35 1 0.01 -0.08 -0.06 -0.13 -0.22 0.24 0.10 0.10 -0.22 36 1 0.04 0.05 0.12 0.27 -0.02 0.29 -0.17 0.07 -0.09 37 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 -- 1517.8971 1520.0460 1520.7207 Red. masses -- 1.0590 1.0422 1.0799 Frc consts -- 1.4375 1.4188 1.4715 IR Inten -- 1.5026 4.8553 10.7429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.02 0.00 0.00 -0.00 0.01 -0.00 0.02 2 6 -0.00 0.01 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 3 6 0.00 0.01 0.01 -0.04 -0.02 0.02 -0.00 -0.00 0.00 4 1 0.02 -0.03 0.06 0.56 0.29 -0.32 0.04 0.04 -0.06 5 1 -0.08 -0.07 -0.05 -0.10 0.46 0.14 0.02 0.07 0.04 6 1 0.02 0.01 -0.10 0.17 -0.42 -0.19 0.01 -0.04 0.03 7 1 0.04 0.00 0.02 0.02 -0.02 0.03 0.01 0.01 0.01 8 1 0.00 -0.02 0.04 -0.02 0.01 -0.03 -0.01 0.01 0.01 9 6 0.02 0.00 0.02 0.01 0.00 0.00 -0.03 0.00 -0.05 10 1 0.01 0.05 -0.21 0.01 0.01 -0.05 -0.03 -0.09 0.50 11 1 -0.20 -0.05 -0.08 -0.05 -0.01 -0.02 0.44 0.15 0.16 12 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 13 6 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 14 1 0.00 0.02 -0.01 -0.00 0.00 -0.00 0.01 -0.02 0.03 15 6 -0.03 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 16 1 -0.06 0.01 -0.19 -0.00 0.00 -0.01 0.01 -0.03 -0.01 17 1 0.18 0.27 0.31 0.01 0.02 0.02 -0.04 -0.04 -0.01 18 1 0.39 -0.20 0.12 0.02 -0.01 0.01 -0.01 0.05 -0.05 19 1 -0.03 0.05 0.01 -0.00 0.00 -0.00 0.02 0.02 0.01 20 1 -0.03 -0.01 0.17 -0.02 0.02 0.03 0.01 0.05 -0.19 21 1 0.14 0.05 0.06 0.02 -0.02 0.00 -0.14 -0.07 -0.07 22 1 0.03 0.03 -0.01 -0.00 -0.00 -0.00 0.04 0.03 0.03 23 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.02 -0.01 0.01 -0.00 0.00 -0.00 0.02 -0.02 0.01 25 6 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 26 1 -0.19 0.19 -0.02 0.02 -0.02 0.00 -0.26 0.25 -0.03 27 1 0.07 0.02 -0.14 -0.01 -0.01 0.02 0.10 0.05 -0.19 28 1 -0.16 -0.07 0.12 0.01 0.01 -0.02 -0.21 -0.09 0.18 29 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 30 1 0.00 0.16 -0.04 -0.01 -0.01 0.00 0.04 0.15 -0.04 31 1 0.06 -0.01 0.08 -0.00 -0.01 -0.01 0.04 0.03 0.11 32 1 -0.00 0.01 -0.14 0.01 0.00 0.01 -0.04 -0.01 -0.10 33 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 34 1 -0.13 -0.15 0.05 0.01 0.01 -0.00 -0.10 -0.11 0.04 35 1 0.05 0.16 -0.04 -0.00 -0.01 -0.00 0.03 0.11 -0.02 36 1 -0.14 -0.04 -0.23 0.00 0.00 0.01 -0.09 -0.03 -0.16 37 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 79 80 81 A A A Frequencies -- 1528.5916 1530.7749 1546.4440 Red. masses -- 1.0716 1.0635 1.0939 Frc consts -- 1.4752 1.4683 1.5414 IR Inten -- 2.0864 1.0282 3.6768 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.00 -0.01 -0.01 -0.03 -0.01 -0.06 2 6 -0.01 -0.02 -0.04 0.01 0.01 0.03 -0.02 -0.00 -0.03 3 6 -0.01 -0.02 -0.03 0.00 0.01 0.02 -0.00 -0.01 -0.01 4 1 -0.16 0.09 -0.19 0.10 -0.06 0.12 -0.04 0.02 -0.05 5 1 0.32 0.22 0.19 -0.21 -0.14 -0.12 0.11 0.06 0.06 6 1 -0.09 0.01 0.42 0.06 -0.01 -0.27 -0.02 -0.01 0.14 7 1 0.19 0.12 0.09 -0.16 -0.10 -0.08 0.23 0.11 0.11 8 1 -0.06 -0.00 0.23 0.05 0.01 -0.20 -0.05 -0.05 0.26 9 6 0.01 -0.00 0.02 -0.00 -0.00 -0.01 -0.02 -0.00 -0.03 10 1 0.01 0.03 -0.18 -0.01 -0.01 0.08 -0.02 -0.04 0.24 11 1 -0.16 -0.04 -0.06 0.07 0.03 0.03 0.22 0.06 0.08 12 6 -0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 13 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 14 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.02 0.00 0.00 0.01 0.02 0.01 -0.01 0.01 17 1 0.01 0.01 -0.00 -0.01 -0.02 -0.03 -0.01 -0.01 -0.01 18 1 -0.00 -0.01 0.02 -0.04 0.01 -0.00 -0.01 0.01 -0.01 19 1 0.02 -0.01 -0.00 0.03 -0.01 -0.00 0.01 0.01 0.00 20 1 0.04 0.01 -0.20 -0.01 0.00 0.06 -0.10 -0.05 0.59 21 1 -0.15 -0.08 -0.07 0.04 0.03 0.02 0.45 0.21 0.21 22 1 0.00 -0.04 0.04 0.01 -0.05 0.06 0.00 0.01 0.01 23 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 24 6 -0.01 -0.02 0.01 -0.02 -0.02 0.02 -0.01 -0.00 0.00 25 6 -0.01 -0.01 -0.00 -0.02 -0.02 0.00 -0.01 0.00 0.00 26 1 -0.06 -0.03 -0.09 -0.02 -0.13 -0.14 0.04 -0.07 -0.02 27 1 0.02 0.20 -0.01 0.00 0.32 0.04 -0.01 0.05 0.03 28 1 0.16 0.03 0.07 0.34 0.09 0.06 0.11 0.04 -0.04 29 6 -0.00 -0.01 0.01 -0.00 -0.02 0.02 0.00 -0.00 0.00 30 1 -0.03 0.23 -0.05 -0.05 0.31 -0.07 -0.01 0.02 -0.00 31 1 0.09 -0.04 0.09 0.12 -0.06 0.11 0.01 -0.01 0.00 32 1 0.00 0.02 -0.23 0.01 0.02 -0.31 0.00 0.00 -0.02 33 6 -0.01 -0.00 0.01 -0.02 -0.00 0.01 -0.00 -0.00 0.00 34 1 0.19 -0.02 0.01 0.30 -0.00 0.01 0.03 0.01 -0.00 35 1 0.06 -0.01 -0.19 0.09 -0.04 -0.27 0.00 -0.01 -0.02 36 1 -0.08 0.08 0.02 -0.09 0.12 0.07 -0.00 0.01 0.02 37 35 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 82 83 84 A A A Frequencies -- 1585.1611 2996.7994 3005.4665 Red. masses -- 1.2301 1.0628 1.0683 Frc consts -- 1.8211 5.6237 5.6852 IR Inten -- 422.4589 29.7884 21.5843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.01 -0.07 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -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 -0.00 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 0.00 0.00 -0.04 -0.02 -0.01 7 1 0.00 0.01 0.00 0.03 0.02 -0.07 0.09 0.06 -0.22 8 1 -0.00 -0.00 0.00 -0.07 -0.03 -0.01 -0.07 -0.03 -0.01 9 6 -0.01 0.01 -0.00 -0.06 -0.02 -0.04 -0.01 -0.00 0.01 10 1 -0.01 -0.01 -0.02 0.83 0.33 0.07 0.02 0.01 0.01 11 1 0.00 -0.05 -0.01 -0.15 -0.09 0.38 0.05 0.03 -0.15 12 6 0.02 -0.10 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.03 0.06 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.07 0.00 0.00 0.01 -0.00 -0.00 -0.00 15 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 0.03 -0.08 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 -0.06 -0.05 0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 18 1 0.03 0.04 -0.06 -0.00 -0.01 -0.01 0.00 0.00 0.00 19 1 -0.32 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.03 20 1 0.01 -0.00 -0.01 -0.05 -0.02 -0.01 0.24 0.11 0.02 21 1 -0.01 -0.01 -0.01 -0.01 -0.01 0.03 -0.33 -0.23 0.81 22 1 0.27 0.65 -0.58 0.01 0.00 0.00 0.00 0.00 -0.00 23 8 0.02 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.03 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 1 0.02 -0.05 -0.03 0.00 0.00 -0.00 -0.01 -0.01 0.01 27 1 -0.01 0.03 0.04 -0.00 0.00 -0.00 0.01 -0.00 0.00 28 1 0.05 0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 29 6 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 30 1 -0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 31 1 0.02 -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.01 -0.00 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 0.05 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 35 1 0.01 -0.04 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 0.04 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 35 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3010.5171 3012.6515 3015.0194 Red. masses -- 1.0359 1.0366 1.0619 Frc consts -- 5.5318 5.5431 5.6874 IR Inten -- 76.3087 65.6975 80.0739 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 -0.05 3 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 4 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.07 -0.05 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 -0.02 -0.01 -0.00 7 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.24 -0.16 0.54 8 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.67 0.30 0.10 9 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.13 0.05 0.01 11 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 17 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 20 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 21 1 -0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.08 -0.06 0.19 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 6 -0.00 -0.00 0.01 -0.01 -0.00 0.03 -0.00 0.00 0.00 26 1 0.05 0.04 -0.04 0.32 0.30 -0.27 0.00 0.00 -0.00 27 1 -0.05 0.01 -0.02 -0.31 0.03 -0.11 -0.00 0.00 -0.00 28 1 0.01 -0.04 -0.00 0.09 -0.30 -0.02 0.00 -0.00 -0.00 29 6 0.04 0.01 0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 30 1 0.00 -0.09 -0.37 0.00 -0.04 -0.18 0.00 0.00 0.00 31 1 -0.36 -0.34 0.29 -0.17 -0.17 0.14 0.00 0.00 -0.00 32 1 -0.11 0.37 0.04 -0.05 0.17 0.02 0.00 -0.00 -0.00 33 6 0.00 -0.03 0.00 -0.00 0.03 -0.00 -0.00 -0.00 0.00 34 1 -0.00 0.06 0.29 -0.00 -0.07 -0.30 -0.00 0.00 0.00 35 1 -0.27 0.02 -0.10 0.27 -0.02 0.10 -0.00 0.00 -0.00 36 1 0.27 0.27 -0.22 -0.27 -0.27 0.22 0.00 0.00 -0.00 37 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 3024.1098 3030.8519 3035.2421 Red. masses -- 1.0375 1.0534 1.0360 Frc consts -- 5.5902 5.7012 5.6232 IR Inten -- 76.2243 14.8965 47.4689 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 0.01 3 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.03 -0.03 4 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.43 -0.32 5 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.23 -0.17 0.54 6 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.53 0.22 0.08 7 1 0.01 0.00 -0.02 0.00 0.00 -0.01 0.03 0.02 -0.08 8 1 -0.00 -0.00 -0.00 0.04 0.02 0.01 0.01 0.01 0.00 9 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 10 1 -0.00 -0.00 -0.00 -0.09 -0.03 -0.01 -0.01 -0.00 -0.00 11 1 0.01 0.00 -0.02 -0.07 -0.04 0.19 0.01 0.00 -0.02 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 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.01 0.00 -0.00 -0.05 -0.02 0.03 -0.00 -0.00 0.00 16 1 -0.11 -0.05 0.02 0.79 0.33 -0.15 0.01 0.00 -0.00 17 1 0.03 -0.03 0.01 -0.19 0.18 -0.04 -0.00 0.00 -0.00 18 1 0.01 0.03 0.02 -0.05 -0.22 -0.17 -0.00 -0.00 -0.00 19 1 -0.00 -0.00 0.01 0.02 0.02 -0.10 0.00 0.00 -0.01 20 1 -0.01 -0.00 -0.00 0.03 0.02 0.00 -0.01 -0.00 -0.00 21 1 -0.01 -0.00 0.02 -0.01 -0.01 0.03 -0.02 -0.01 0.05 22 1 0.01 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 6 -0.01 -0.00 0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 26 1 0.33 0.31 -0.28 0.05 0.05 -0.04 0.00 0.00 -0.00 27 1 -0.32 0.03 -0.12 -0.03 0.00 -0.01 -0.00 0.00 -0.00 28 1 0.09 -0.31 -0.03 0.01 -0.05 -0.00 0.00 -0.00 -0.00 29 6 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 1 0.00 0.06 0.23 0.00 0.01 0.03 0.00 0.00 0.00 31 1 0.21 0.20 -0.17 0.03 0.03 -0.02 0.00 0.00 -0.00 32 1 0.07 -0.22 -0.02 0.01 -0.03 -0.00 0.00 -0.00 -0.00 33 6 0.00 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 1 -0.00 0.06 0.25 -0.00 0.01 0.04 0.00 0.00 0.00 35 1 -0.24 0.02 -0.09 -0.02 0.00 -0.01 -0.00 0.00 -0.00 36 1 0.22 0.22 -0.18 0.03 0.03 -0.03 0.00 0.00 -0.00 37 35 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 91 92 93 A A A Frequencies -- 3036.2970 3041.5609 3055.4576 Red. masses -- 1.0921 1.0972 1.0840 Frc consts -- 5.9321 5.9806 5.9623 IR Inten -- 34.7912 57.8907 81.5034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 2 6 -0.02 -0.01 0.01 0.06 0.03 -0.04 -0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 -0.02 -0.00 0.01 -0.00 0.00 -0.00 4 1 0.00 -0.00 -0.01 -0.00 -0.05 -0.03 0.00 -0.01 -0.01 5 1 -0.01 -0.01 0.03 0.03 0.02 -0.08 -0.00 -0.00 0.01 6 1 -0.04 -0.02 -0.01 0.15 0.06 0.03 0.01 0.00 0.00 7 1 0.04 0.03 -0.12 -0.25 -0.17 0.63 -0.00 -0.00 0.01 8 1 0.20 0.09 0.04 -0.51 -0.22 -0.10 0.01 0.01 0.00 9 6 0.05 0.02 -0.06 0.01 0.00 -0.01 0.02 0.01 -0.02 10 1 -0.32 -0.13 -0.04 -0.04 -0.01 -0.01 -0.11 -0.05 -0.01 11 1 -0.26 -0.16 0.73 -0.05 -0.03 0.15 -0.09 -0.06 0.25 12 6 -0.00 -0.00 0.02 -0.00 -0.00 0.01 0.01 0.02 -0.07 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.00 0.02 0.01 -0.00 0.00 0.00 0.01 -0.04 -0.04 15 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 -0.23 -0.10 0.04 -0.03 -0.01 0.00 0.02 0.01 -0.00 17 1 0.05 -0.04 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 0.01 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 19 1 0.05 0.06 -0.29 0.02 0.02 -0.10 -0.17 -0.19 0.90 20 1 0.11 0.06 0.02 0.28 0.13 0.04 0.12 0.06 0.02 21 1 -0.03 -0.02 0.08 -0.04 -0.02 0.08 -0.02 -0.02 0.05 22 1 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 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 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 26 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 27 1 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 28 1 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 30 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 3074.0003 3076.0653 3080.3602 Red. masses -- 1.0993 1.0987 1.0969 Frc consts -- 6.1201 6.1249 6.1325 IR Inten -- 16.8186 17.2394 44.4318 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.07 -0.04 0.01 2 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 4 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 5 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.06 -0.04 0.14 6 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.15 -0.06 -0.03 7 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.04 0.03 -0.11 8 1 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.15 0.07 0.03 9 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 10 1 0.00 -0.00 -0.00 0.01 0.00 0.00 0.13 0.05 0.01 11 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 0.03 -0.13 12 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 17 1 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 19 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.05 20 1 -0.00 -0.00 -0.00 0.08 0.04 0.01 0.78 0.37 0.13 21 1 -0.00 -0.00 0.00 0.01 0.01 -0.03 0.09 0.07 -0.26 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 6 0.01 0.01 -0.00 -0.04 -0.04 0.00 0.01 -0.00 0.00 26 1 -0.06 -0.06 0.05 0.26 0.25 -0.23 0.01 0.00 -0.00 27 1 -0.13 0.01 -0.05 0.37 -0.05 0.15 -0.06 0.01 -0.02 28 1 0.01 -0.02 -0.00 -0.10 0.30 0.03 -0.01 0.03 0.01 29 6 0.01 0.03 -0.04 0.01 0.05 -0.04 -0.00 -0.01 0.01 30 1 0.01 0.08 0.29 0.01 0.08 0.29 -0.00 -0.01 -0.05 31 1 -0.22 -0.21 0.17 -0.28 -0.26 0.22 0.04 0.04 -0.03 32 1 0.08 -0.24 -0.04 0.12 -0.36 -0.05 -0.01 0.04 0.01 33 6 -0.06 -0.02 0.04 0.03 0.01 -0.01 -0.01 -0.00 0.00 34 1 -0.01 -0.10 -0.40 0.01 0.02 0.07 -0.00 -0.00 -0.01 35 1 0.41 -0.05 0.17 -0.21 0.02 -0.08 0.05 -0.01 0.02 36 1 0.34 0.36 -0.28 -0.12 -0.13 0.10 0.02 0.03 -0.02 37 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 97 98 99 A A A Frequencies -- 3085.4177 3089.0260 3093.1878 Red. masses -- 1.0981 1.1033 1.1016 Frc consts -- 6.1589 6.2025 6.2098 IR Inten -- 247.2092 21.9645 130.9461 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 6 1 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 19 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 0.00 0.00 0.00 21 1 -0.01 -0.00 0.02 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 22 1 0.01 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 6 -0.05 -0.03 0.00 0.01 -0.02 0.00 -0.01 0.00 -0.00 26 1 0.28 0.26 -0.25 0.05 0.04 -0.04 0.02 0.02 -0.02 27 1 0.46 -0.06 0.18 -0.09 0.01 -0.03 0.09 -0.01 0.04 28 1 -0.08 0.22 0.02 -0.06 0.22 0.02 0.01 -0.04 -0.00 29 6 -0.01 -0.04 0.03 -0.01 0.04 0.04 0.01 -0.05 -0.05 30 1 -0.01 -0.06 -0.21 -0.01 -0.10 -0.43 0.02 0.13 0.56 31 1 0.22 0.20 -0.17 0.01 0.02 -0.00 -0.03 -0.04 0.02 32 1 -0.09 0.28 0.04 0.12 -0.39 -0.03 -0.15 0.47 0.04 33 6 -0.03 -0.01 0.03 -0.04 -0.01 -0.06 -0.03 -0.00 -0.05 34 1 -0.01 -0.07 -0.26 -0.01 0.13 0.50 -0.01 0.12 0.47 35 1 0.19 -0.02 0.08 0.50 -0.06 0.18 0.38 -0.04 0.14 36 1 0.19 0.20 -0.16 -0.00 0.00 -0.02 -0.04 -0.04 0.02 37 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 100 101 102 A A A Frequencies -- 3098.4038 3099.0924 3100.8038 Red. masses -- 1.1022 1.1010 1.1022 Frc consts -- 6.2345 6.2302 6.2439 IR Inten -- 85.6406 138.3436 68.7418 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 2 6 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.00 3 6 0.06 0.02 -0.05 0.03 0.00 -0.03 -0.03 -0.07 -0.06 4 1 -0.00 0.16 0.10 -0.01 0.15 0.10 -0.07 0.64 0.46 5 1 -0.23 -0.18 0.58 -0.13 -0.11 0.32 -0.07 -0.06 0.14 6 1 -0.45 -0.19 -0.08 -0.20 -0.08 -0.04 0.51 0.20 0.07 7 1 -0.06 -0.04 0.14 -0.03 -0.02 0.08 -0.00 -0.00 0.01 8 1 -0.11 -0.05 -0.02 -0.06 -0.03 -0.01 0.09 0.04 0.02 9 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 11 1 -0.01 -0.00 0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 0.01 -0.01 0.00 -0.02 0.02 -0.00 0.00 -0.00 0.00 18 1 0.00 0.01 0.01 -0.00 -0.02 -0.02 0.00 0.00 0.00 19 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 -0.09 -0.04 -0.02 -0.11 -0.05 -0.02 0.06 0.03 0.01 21 1 -0.02 -0.01 0.05 -0.02 -0.01 0.04 0.01 0.01 -0.02 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 6 -0.03 0.03 -0.01 0.05 -0.06 0.01 -0.00 0.01 -0.00 26 1 -0.03 -0.02 0.02 0.07 0.04 -0.04 -0.01 -0.00 0.01 27 1 0.26 -0.02 0.10 -0.45 0.04 -0.18 0.04 -0.00 0.01 28 1 0.10 -0.35 -0.04 -0.18 0.64 0.07 0.02 -0.06 -0.01 29 6 -0.00 0.01 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 30 1 -0.00 -0.01 -0.06 0.00 0.02 0.10 -0.00 -0.00 -0.01 31 1 -0.02 -0.01 0.02 0.03 0.03 -0.03 -0.00 -0.00 0.00 32 1 0.03 -0.10 -0.01 -0.06 0.17 0.02 0.00 -0.01 -0.00 33 6 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 34 1 -0.00 0.01 0.05 0.00 -0.02 -0.08 -0.00 0.00 0.01 35 1 0.05 -0.01 0.02 -0.08 0.01 -0.03 0.01 -0.00 0.00 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 37 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 103 104 105 A A A Frequencies -- 3120.6242 3155.9543 3181.3711 Red. masses -- 1.0815 1.1019 1.0910 Frc consts -- 6.2050 6.4662 6.5057 IR Inten -- 17.6607 10.7842 37.7703 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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 11 1 -0.01 -0.01 0.04 -0.01 -0.01 0.03 -0.00 -0.00 0.01 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 13 6 -0.00 0.00 0.00 -0.00 0.02 0.02 0.01 -0.06 -0.05 14 1 0.00 -0.02 -0.02 0.04 -0.24 -0.21 -0.13 0.70 0.62 15 6 -0.07 -0.02 -0.04 0.03 -0.08 -0.02 0.01 -0.03 -0.01 16 1 0.33 0.14 -0.07 -0.02 -0.03 0.00 0.01 -0.00 -0.00 17 1 0.40 -0.43 0.10 -0.50 0.50 -0.13 -0.16 0.16 -0.04 18 1 0.09 0.54 0.45 0.10 0.46 0.39 0.04 0.17 0.15 19 1 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.05 20 1 -0.01 -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 6 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 -0.03 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 28 1 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 31 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 33 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 37 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 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 35 and mass 78.91834 Molecular mass: 251.10105 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3601.619805 6848.219584 9640.882068 X 0.999619 0.027112 0.005252 Y -0.027081 0.999615 -0.005972 Z -0.005412 0.005827 0.999968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02405 0.01265 0.00898 Rotational constants (GHZ): 0.50109 0.26353 0.18720 1 imaginary frequencies ignored. Zero-point vibrational energy 860283.5 (Joules/Mol) 205.61269 (Kcal/Mol) Warning -- explicit consideration of 27 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.49 68.70 76.68 83.41 105.82 (Kelvin) 130.22 146.01 160.88 189.24 235.46 286.61 301.89 321.80 325.57 367.80 371.00 392.49 412.59 491.81 496.66 529.10 581.29 589.38 676.80 685.26 702.80 833.24 1048.50 1085.28 1105.91 1155.40 1251.60 1257.35 1266.87 1280.13 1317.80 1352.73 1378.22 1392.83 1430.38 1464.29 1488.73 1497.14 1500.31 1527.92 1553.03 1601.27 1642.85 1694.49 1752.62 1772.47 1775.59 1796.14 1830.48 1878.58 1902.14 1937.17 1945.42 1971.45 2007.22 2009.13 2029.81 2041.72 2047.34 2059.53 2069.84 2100.19 2152.97 2157.32 2163.79 2165.49 2170.51 2177.22 2178.11 2183.92 2187.01 2187.98 2199.30 2202.44 2224.99 2280.69 4311.73 4324.20 4331.46 4334.53 4337.94 4351.02 4360.72 4367.04 4368.55 4376.13 4396.12 4422.80 4425.77 4431.95 4439.23 4444.42 4450.41 4457.91 4458.90 4461.37 4489.88 4540.71 4577.28 Zero-point correction= 0.327665 (Hartree/Particle) Thermal correction to Energy= 0.345988 Thermal correction to Enthalpy= 0.346932 Thermal correction to Gibbs Free Energy= 0.279895 Sum of electronic and zero-point Energies= -3080.315836 Sum of electronic and thermal Energies= -3080.297513 Sum of electronic and thermal Enthalpies= -3080.296569 Sum of electronic and thermal Free Energies= -3080.363606 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 217.111 65.440 141.093 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.462 Rotational 0.889 2.981 33.830 Vibrational 215.333 59.478 64.801 Vibration 1 0.595 1.980 5.096 Vibration 2 0.595 1.978 4.908 Vibration 3 0.596 1.976 4.691 Vibration 4 0.596 1.974 4.525 Vibration 5 0.599 1.966 4.056 Vibration 6 0.602 1.956 3.649 Vibration 7 0.604 1.948 3.426 Vibration 8 0.607 1.940 3.237 Vibration 9 0.612 1.922 2.924 Vibration 10 0.623 1.887 2.507 Vibration 11 0.637 1.841 2.140 Vibration 12 0.642 1.826 2.045 Vibration 13 0.649 1.805 1.929 Vibration 14 0.650 1.801 1.908 Vibration 15 0.666 1.753 1.691 Vibration 16 0.667 1.749 1.676 Vibration 17 0.676 1.723 1.578 Vibration 18 0.684 1.698 1.493 Vibration 19 0.721 1.592 1.204 Vibration 20 0.724 1.585 1.188 Vibration 21 0.740 1.539 1.089 Vibration 22 0.769 1.461 0.948 Vibration 23 0.774 1.449 0.928 Vibration 24 0.827 1.316 0.736 Vibration 25 0.833 1.303 0.720 Vibration 26 0.844 1.276 0.688 Vibration 27 0.936 1.076 0.487 Q Log10(Q) Ln(Q) Total Bot 0.180923-128 -128.742506 -296.440576 Total V=0 0.938968D+22 21.972651 50.593898 Vib (Bot) 0.209568-143 -143.678675 -330.832374 Vib (Bot) 1 0.476239D+01 0.677825 1.560750 Vib (Bot) 2 0.433015D+01 0.636503 1.465602 Vib (Bot) 3 0.387731D+01 0.588531 1.355142 Vib (Bot) 4 0.356284D+01 0.551796 1.270557 Vib (Bot) 5 0.280277D+01 0.447588 1.030609 Vib (Bot) 6 0.227144D+01 0.356302 0.820415 Vib (Bot) 7 0.202178D+01 0.305733 0.703976 Vib (Bot) 8 0.183099D+01 0.262687 0.604859 Vib (Bot) 9 0.154937D+01 0.190154 0.437845 Vib (Bot) 10 0.123391D+01 0.091282 0.210185 Vib (Bot) 11 0.100128D+01 0.000554 0.001275 Vib (Bot) 12 0.946661D+00 -0.023806 -0.054814 Vib (Bot) 13 0.883020D+00 -0.054030 -0.124408 Vib (Bot) 14 0.871820D+00 -0.059573 -0.137172 Vib (Bot) 15 0.761435D+00 -0.118367 -0.272551 Vib (Bot) 16 0.754044D+00 -0.122604 -0.282305 Vib (Bot) 17 0.707446D+00 -0.150307 -0.346095 Vib (Bot) 18 0.668033D+00 -0.175202 -0.403417 Vib (Bot) 19 0.542592D+00 -0.265527 -0.611398 Vib (Bot) 20 0.536141D+00 -0.270721 -0.623358 Vib (Bot) 21 0.495832D+00 -0.304666 -0.701519 Vib (Bot) 22 0.439855D+00 -0.356690 -0.821309 Vib (Bot) 23 0.432014D+00 -0.364503 -0.839298 Vib (Bot) 24 0.358452D+00 -0.445570 -1.025962 Vib (Bot) 25 0.352272D+00 -0.453121 -1.043351 Vib (Bot) 26 0.339893D+00 -0.468658 -1.079125 Vib (Bot) 27 0.263350D+00 -0.579466 -1.334270 Vib (V=0) 0.108763D+08 7.036482 16.202100 Vib (V=0) 1 0.528857D+01 0.723338 1.665547 Vib (V=0) 2 0.485892D+01 0.686540 1.580816 Vib (V=0) 3 0.440942D+01 0.644381 1.483743 Vib (V=0) 4 0.409775D+01 0.612545 1.410438 Vib (V=0) 5 0.334702D+01 0.524659 1.208071 Vib (V=0) 6 0.282582D+01 0.451145 1.038800 Vib (V=0) 7 0.258269D+01 0.412072 0.948830 Vib (V=0) 8 0.239804D+01 0.379856 0.874650 Vib (V=0) 9 0.212805D+01 0.327981 0.755204 Vib (V=0) 10 0.183136D+01 0.262774 0.605060 Vib (V=0) 11 0.161918D+01 0.209294 0.481917 Vib (V=0) 12 0.157059D+01 0.196063 0.451453 Vib (V=0) 13 0.151475D+01 0.180342 0.415252 Vib (V=0) 14 0.150502D+01 0.177543 0.408808 Vib (V=0) 15 0.141092D+01 0.149504 0.344245 Vib (V=0) 16 0.140476D+01 0.147601 0.339863 Vib (V=0) 17 0.136630D+01 0.135547 0.312108 Vib (V=0) 18 0.133443D+01 0.125295 0.288502 Vib (V=0) 19 0.123784D+01 0.092664 0.213367 Vib (V=0) 20 0.123311D+01 0.091001 0.209538 Vib (V=0) 21 0.120417D+01 0.080686 0.185787 Vib (V=0) 22 0.116594D+01 0.066675 0.153526 Vib (V=0) 23 0.116078D+01 0.064751 0.149096 Vib (V=0) 24 0.111521D+01 0.047358 0.109046 Vib (V=0) 25 0.111163D+01 0.045962 0.105831 Vib (V=0) 26 0.110459D+01 0.043200 0.099473 Vib (V=0) 27 0.106511D+01 0.027396 0.063082 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156396D+09 8.194227 18.867904 Rotational 0.552003D+07 6.741942 15.523895 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002753 -0.000004344 0.000000348 2 6 0.000002697 -0.000006002 -0.000004369 3 6 0.000001646 -0.000007683 -0.000005563 4 1 0.000003717 -0.000007786 -0.000006818 5 1 0.000001212 -0.000006071 -0.000008175 6 1 0.000002408 -0.000006358 -0.000006056 7 1 0.000004991 -0.000005018 -0.000002522 8 1 0.000000524 -0.000004847 -0.000005601 9 6 0.000003349 0.000003431 -0.000003510 10 1 -0.000001219 -0.000000774 -0.000003139 11 1 0.000002353 -0.000001630 -0.000000434 12 6 -0.000020348 -0.000021609 0.000013924 13 6 -0.000049357 0.000083528 0.000024669 14 1 -0.000009294 -0.000001862 0.000002643 15 6 0.000065797 -0.000036630 -0.000030387 16 1 -0.000000468 -0.000001507 0.000004380 17 1 0.000001477 -0.000005221 0.000001837 18 1 -0.000005409 -0.000005195 -0.000000137 19 1 0.000001141 0.000010329 -0.000009086 20 1 -0.000000351 -0.000001974 -0.000003876 21 1 0.000002414 0.000001428 -0.000008915 22 1 0.000010664 0.000011732 0.000002485 23 8 -0.000012152 -0.000003992 0.000002473 24 6 0.000005069 -0.000000224 -0.000003242 25 6 -0.000000914 -0.000004270 0.000004042 26 1 0.000003568 0.000000680 0.000006574 27 1 -0.000000141 0.000001992 0.000003297 28 1 0.000004646 -0.000000555 0.000003023 29 6 -0.000001076 0.000003911 0.000001941 30 1 -0.000002142 0.000003304 0.000001340 31 1 -0.000000156 0.000002069 0.000004892 32 1 0.000000961 -0.000001758 0.000002190 33 6 -0.000001635 0.000006894 0.000004671 34 1 -0.000002194 0.000007855 0.000005042 35 1 -0.000002258 0.000005907 0.000005114 36 1 0.000000084 0.000005152 0.000005479 37 35 -0.000006849 -0.000012900 0.000001466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083528 RMS 0.000013434 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081130 RMS 0.000007490 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 --- -0.02901 0.00174 0.00211 0.00227 0.00254 Eigenvalues --- 0.00280 0.00342 0.00358 0.00448 0.00743 Eigenvalues --- 0.00905 0.01201 0.01492 0.01891 0.02551 Eigenvalues --- 0.02803 0.03323 0.03461 0.03818 0.03886 Eigenvalues --- 0.04009 0.04029 0.04100 0.04181 0.04424 Eigenvalues --- 0.04457 0.04546 0.04590 0.04650 0.04670 Eigenvalues --- 0.04717 0.04726 0.04727 0.04861 0.05602 Eigenvalues --- 0.05736 0.06127 0.06384 0.06637 0.07016 Eigenvalues --- 0.07093 0.07257 0.07601 0.08155 0.08536 Eigenvalues --- 0.09665 0.09958 0.10573 0.11450 0.11538 Eigenvalues --- 0.11666 0.11911 0.11970 0.12290 0.12391 Eigenvalues --- 0.12473 0.13276 0.13359 0.13475 0.13834 Eigenvalues --- 0.14188 0.14349 0.14714 0.16068 0.16151 Eigenvalues --- 0.16882 0.17546 0.17596 0.19194 0.21101 Eigenvalues --- 0.22761 0.23705 0.24224 0.24726 0.25902 Eigenvalues --- 0.26374 0.27823 0.28385 0.29725 0.31564 Eigenvalues --- 0.31734 0.32036 0.32218 0.32554 0.32798 Eigenvalues --- 0.32837 0.33010 0.33049 0.33062 0.33123 Eigenvalues --- 0.33290 0.33317 0.33349 0.33434 0.33566 Eigenvalues --- 0.33806 0.33957 0.34023 0.34229 0.34341 Eigenvalues --- 0.34519 0.35017 0.35613 0.38816 0.40436 Eigenvectors required to have negative eigenvalues: R24 R19 R16 R14 A44 1 -0.69949 0.45749 0.36812 -0.11745 -0.10613 D38 D40 D44 R23 D62 1 -0.09695 0.09330 -0.09125 0.08927 -0.08645 Angle between quadratic step and forces= 76.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053056 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89734 0.00000 0.00000 -0.00000 -0.00000 2.89734 R2 2.89977 0.00000 0.00000 -0.00000 -0.00000 2.89976 R3 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 R4 2.08140 -0.00000 0.00000 0.00000 0.00000 2.08140 R5 2.89626 0.00000 0.00000 -0.00000 -0.00000 2.89626 R6 2.07855 -0.00000 0.00000 -0.00000 -0.00000 2.07855 R7 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 R8 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 R9 2.07373 0.00000 0.00000 -0.00000 -0.00000 2.07373 R10 2.07344 -0.00000 0.00000 0.00000 0.00000 2.07344 R11 2.08240 -0.00000 0.00000 -0.00001 -0.00001 2.08240 R12 2.07800 -0.00000 0.00000 0.00000 0.00000 2.07800 R13 2.89167 -0.00000 0.00000 -0.00000 -0.00000 2.89166 R14 2.72409 -0.00000 0.00000 0.00005 0.00005 2.72413 R15 2.07486 -0.00000 0.00000 -0.00001 -0.00001 2.07486 R16 2.36851 0.00001 0.00000 -0.00039 -0.00039 2.36812 R17 2.05535 -0.00000 0.00000 -0.00001 -0.00001 2.05535 R18 2.84890 -0.00008 0.00000 -0.00034 -0.00034 2.84856 R19 4.49596 0.00002 0.00000 0.00016 0.00016 4.49611 R20 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07959 R21 2.06375 -0.00000 0.00000 0.00000 0.00000 2.06376 R22 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06521 R23 6.03490 -0.00001 0.00000 -0.00073 -0.00073 6.03417 R24 2.77068 -0.00000 0.00000 0.00075 0.00075 2.77143 R25 2.61758 0.00000 0.00000 -0.00007 -0.00007 2.61751 R26 2.93304 -0.00000 0.00000 0.00001 0.00001 2.93305 R27 2.93176 -0.00000 0.00000 0.00003 0.00003 2.93179 R28 2.93444 -0.00000 0.00000 0.00001 0.00001 2.93446 R29 2.07779 -0.00000 0.00000 0.00000 0.00000 2.07780 R30 2.07377 0.00000 0.00000 0.00001 0.00001 2.07378 R31 2.07352 0.00000 0.00000 0.00000 0.00000 2.07352 R32 2.07354 0.00000 0.00000 0.00000 0.00000 2.07354 R33 2.07793 -0.00000 0.00000 0.00000 0.00000 2.07793 R34 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 R35 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 R36 2.07431 -0.00000 0.00000 0.00001 0.00001 2.07432 R37 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A1 1.98306 0.00000 0.00000 -0.00000 -0.00000 1.98306 A2 1.92866 0.00000 0.00000 0.00001 0.00001 1.92867 A3 1.90343 0.00000 0.00000 0.00002 0.00002 1.90346 A4 1.88394 -0.00000 0.00000 -0.00001 -0.00001 1.88393 A5 1.90465 0.00000 0.00000 0.00001 0.00001 1.90467 A6 1.85569 -0.00000 0.00000 -0.00004 -0.00004 1.85565 A7 1.97726 0.00000 0.00000 0.00001 0.00001 1.97727 A8 1.90612 0.00000 0.00000 -0.00000 -0.00000 1.90612 A9 1.91021 -0.00000 0.00000 -0.00000 -0.00000 1.91020 A10 1.90764 -0.00000 0.00000 -0.00001 -0.00001 1.90764 A11 1.90900 0.00000 0.00000 0.00000 0.00000 1.90901 A12 1.84922 0.00000 0.00000 0.00000 0.00000 1.84922 A13 1.94792 0.00000 0.00000 0.00000 0.00000 1.94792 A14 1.93944 0.00000 0.00000 0.00000 0.00000 1.93945 A15 1.93847 -0.00000 0.00000 0.00000 0.00000 1.93847 A16 1.87936 -0.00000 0.00000 0.00000 0.00000 1.87936 A17 1.88026 -0.00000 0.00000 -0.00000 -0.00000 1.88026 A18 1.87526 -0.00000 0.00000 -0.00000 -0.00000 1.87526 A19 1.92114 0.00000 0.00000 0.00001 0.00001 1.92115 A20 1.89598 -0.00000 0.00000 0.00000 0.00000 1.89598 A21 1.95885 -0.00000 0.00000 -0.00003 -0.00003 1.95882 A22 1.85618 -0.00000 0.00000 0.00001 0.00001 1.85619 A23 1.90882 -0.00000 0.00000 0.00002 0.00002 1.90884 A24 1.92006 0.00000 0.00000 -0.00001 -0.00001 1.92005 A25 2.07022 -0.00000 0.00000 0.00003 0.00003 2.07025 A26 1.93468 0.00000 0.00000 0.00006 0.00006 1.93474 A27 1.85837 -0.00001 0.00000 -0.00002 -0.00002 1.85835 A28 1.93183 -0.00000 0.00000 0.00003 0.00003 1.93186 A29 1.87285 0.00001 0.00000 -0.00008 -0.00008 1.87277 A30 1.76806 -0.00001 0.00000 -0.00005 -0.00005 1.76802 A31 1.99835 0.00001 0.00000 0.00004 0.00004 1.99839 A32 2.11240 0.00000 0.00000 -0.00001 -0.00001 2.11238 A33 1.91949 -0.00001 0.00000 -0.00010 -0.00010 1.91939 A34 1.98258 -0.00000 0.00000 0.00010 0.00010 1.98268 A35 1.60153 -0.00000 0.00000 -0.00009 -0.00009 1.60144 A36 1.75406 0.00001 0.00000 0.00001 0.00001 1.75407 A37 1.89104 -0.00000 0.00000 0.00003 0.00003 1.89107 A38 1.94722 -0.00001 0.00000 -0.00006 -0.00006 1.94716 A39 1.95709 0.00001 0.00000 0.00003 0.00003 1.95712 A40 1.88815 0.00000 0.00000 0.00002 0.00002 1.88817 A41 1.88118 -0.00000 0.00000 0.00003 0.00003 1.88120 A42 1.89683 -0.00000 0.00000 -0.00006 -0.00006 1.89677 A43 1.25731 -0.00000 0.00000 0.00030 0.00030 1.25761 A44 2.08389 0.00003 0.00000 0.00039 0.00039 2.08429 A45 1.95800 -0.00000 0.00000 0.00001 0.00001 1.95801 A46 1.89082 -0.00000 0.00000 0.00004 0.00004 1.89086 A47 1.94157 0.00001 0.00000 0.00003 0.00003 1.94160 A48 1.88562 0.00000 0.00000 0.00000 0.00000 1.88562 A49 1.89461 -0.00000 0.00000 -0.00006 -0.00006 1.89455 A50 1.89133 -0.00000 0.00000 -0.00002 -0.00002 1.89131 A51 1.97067 -0.00000 0.00000 0.00001 0.00001 1.97068 A52 1.92684 0.00000 0.00000 -0.00001 -0.00001 1.92683 A53 1.91612 -0.00000 0.00000 0.00000 0.00000 1.91612 A54 1.88135 -0.00000 0.00000 -0.00001 -0.00001 1.88134 A55 1.88791 -0.00000 0.00000 -0.00002 -0.00002 1.88789 A56 1.87812 0.00000 0.00000 0.00004 0.00004 1.87816 A57 1.91655 -0.00000 0.00000 -0.00001 -0.00001 1.91654 A58 1.97129 -0.00000 0.00000 0.00002 0.00002 1.97131 A59 1.91589 -0.00000 0.00000 -0.00001 -0.00001 1.91587 A60 1.88928 0.00000 0.00000 -0.00000 -0.00000 1.88927 A61 1.87931 0.00000 0.00000 -0.00001 -0.00001 1.87930 A62 1.88902 0.00000 0.00000 0.00002 0.00002 1.88904 A63 1.91495 -0.00000 0.00000 -0.00002 -0.00002 1.91493 A64 1.92453 0.00000 0.00000 -0.00001 -0.00001 1.92452 A65 1.97385 -0.00000 0.00000 0.00001 0.00001 1.97386 A66 1.87805 0.00000 0.00000 0.00002 0.00002 1.87808 A67 1.88829 -0.00000 0.00000 -0.00001 -0.00001 1.88827 A68 1.88128 -0.00000 0.00000 0.00000 0.00000 1.88128 A69 0.74692 -0.00001 0.00000 0.00005 0.00005 0.74697 A70 2.89273 -0.00001 0.00000 -0.00000 -0.00000 2.89273 A71 2.93469 -0.00003 0.00000 -0.00024 -0.00024 2.93445 D1 3.12916 -0.00000 0.00000 -0.00045 -0.00045 3.12871 D2 -1.02339 -0.00000 0.00000 -0.00045 -0.00045 -1.02384 D3 0.99378 -0.00000 0.00000 -0.00046 -0.00046 0.99333 D4 -1.03345 -0.00000 0.00000 -0.00046 -0.00046 -1.03391 D5 1.09719 -0.00000 0.00000 -0.00046 -0.00046 1.09673 D6 3.11436 -0.00000 0.00000 -0.00046 -0.00046 3.11390 D7 1.00037 -0.00000 0.00000 -0.00048 -0.00048 0.99989 D8 3.13101 -0.00000 0.00000 -0.00049 -0.00049 3.13053 D9 -1.13500 -0.00000 0.00000 -0.00049 -0.00049 -1.13549 D10 -1.07895 0.00000 0.00000 -0.00003 -0.00003 -1.07898 D11 0.94690 0.00000 0.00000 -0.00002 -0.00002 0.94688 D12 3.07389 0.00000 0.00000 -0.00004 -0.00004 3.07384 D13 3.05890 -0.00000 0.00000 -0.00004 -0.00004 3.05886 D14 -1.19843 -0.00000 0.00000 -0.00002 -0.00002 -1.19846 D15 0.92855 0.00000 0.00000 -0.00005 -0.00005 0.92850 D16 1.04916 0.00000 0.00000 0.00001 0.00001 1.04916 D17 3.07501 0.00000 0.00000 0.00002 0.00002 3.07503 D18 -1.08119 0.00000 0.00000 -0.00001 -0.00001 -1.08120 D19 3.13521 -0.00000 0.00000 -0.00017 -0.00017 3.13504 D20 -1.04991 -0.00000 0.00000 -0.00016 -0.00016 -1.05007 D21 1.03665 -0.00000 0.00000 -0.00016 -0.00016 1.03649 D22 1.00542 -0.00000 0.00000 -0.00016 -0.00016 1.00525 D23 3.10349 -0.00000 0.00000 -0.00016 -0.00016 3.10333 D24 -1.09314 -0.00000 0.00000 -0.00016 -0.00016 -1.09330 D25 -1.01194 -0.00000 0.00000 -0.00016 -0.00016 -1.01210 D26 1.08613 -0.00000 0.00000 -0.00016 -0.00016 1.08598 D27 -3.11049 -0.00000 0.00000 -0.00016 -0.00016 -3.11065 D28 3.13341 -0.00000 0.00000 -0.00009 -0.00009 3.13332 D29 0.87026 -0.00000 0.00000 -0.00023 -0.00023 0.87003 D30 -1.03827 0.00001 0.00000 -0.00020 -0.00020 -1.03846 D31 0.99607 -0.00000 0.00000 -0.00010 -0.00010 0.99597 D32 -1.26708 -0.00000 0.00000 -0.00024 -0.00024 -1.26733 D33 3.10757 0.00001 0.00000 -0.00020 -0.00020 3.10737 D34 -1.03658 -0.00000 0.00000 -0.00012 -0.00012 -1.03670 D35 2.98345 -0.00000 0.00000 -0.00026 -0.00026 2.98319 D36 1.07492 0.00001 0.00000 -0.00022 -0.00022 1.07470 D37 -2.96576 0.00000 0.00000 0.00004 0.00004 -2.96572 D38 0.84000 -0.00000 0.00000 -0.00019 -0.00019 0.83981 D39 -1.19198 -0.00001 0.00000 -0.00010 -0.00010 -1.19209 D40 -0.70130 0.00000 0.00000 0.00019 0.00019 -0.70111 D41 3.10446 0.00000 0.00000 -0.00004 -0.00004 3.10442 D42 1.07247 -0.00000 0.00000 0.00005 0.00005 1.07252 D43 1.21331 0.00000 0.00000 0.00011 0.00011 1.21342 D44 -1.26412 -0.00000 0.00000 -0.00012 -0.00012 -1.26424 D45 2.98709 -0.00001 0.00000 -0.00003 -0.00003 2.98705 D46 -1.65695 -0.00000 0.00000 0.00037 0.00037 -1.65658 D47 0.63985 0.00001 0.00000 0.00045 0.00045 0.64030 D48 2.66206 -0.00000 0.00000 0.00035 0.00035 2.66242 D49 1.13288 0.00000 0.00000 -0.00030 -0.00030 1.13259 D50 -3.07358 0.00000 0.00000 -0.00028 -0.00028 -3.07387 D51 -0.94116 0.00000 0.00000 -0.00038 -0.00038 -0.94153 D52 -1.35002 -0.00000 0.00000 -0.00051 -0.00051 -1.35053 D53 0.72670 -0.00000 0.00000 -0.00049 -0.00049 0.72621 D54 2.85913 -0.00000 0.00000 -0.00059 -0.00059 2.85854 D55 -3.03613 -0.00000 0.00000 -0.00043 -0.00043 -3.03656 D56 -0.95941 -0.00000 0.00000 -0.00042 -0.00042 -0.95983 D57 1.17302 -0.00000 0.00000 -0.00051 -0.00051 1.17251 D58 1.80156 -0.00000 0.00000 0.00001 0.00001 1.80158 D59 -2.44117 -0.00000 0.00000 -0.00000 -0.00000 -2.44117 D60 -0.44467 -0.00000 0.00000 0.00008 0.00008 -0.44459 D61 -0.78939 -0.00000 0.00000 0.00016 0.00016 -0.78923 D62 -2.86923 -0.00000 0.00000 0.00008 0.00008 -2.86915 D63 1.37148 -0.00001 0.00000 0.00007 0.00007 1.37155 D64 0.66030 -0.00002 0.00000 -0.00030 -0.00030 0.66000 D65 1.00558 -0.00000 0.00000 -0.00048 -0.00048 1.00510 D66 3.08554 -0.00000 0.00000 -0.00044 -0.00044 3.08510 D67 -1.12053 -0.00000 0.00000 -0.00042 -0.00042 -1.12095 D68 3.08824 -0.00000 0.00000 -0.00011 -0.00011 3.08813 D69 -1.08764 -0.00000 0.00000 -0.00013 -0.00013 -1.08777 D70 0.98015 -0.00000 0.00000 -0.00009 -0.00009 0.98005 D71 1.00523 -0.00000 0.00000 -0.00017 -0.00017 1.00506 D72 3.11254 -0.00000 0.00000 -0.00019 -0.00019 3.11235 D73 -1.10286 0.00000 0.00000 -0.00015 -0.00015 -1.10301 D74 -1.04224 0.00000 0.00000 -0.00011 -0.00011 -1.04235 D75 1.06507 0.00000 0.00000 -0.00013 -0.00013 1.06494 D76 3.13286 0.00000 0.00000 -0.00009 -0.00009 3.13277 D77 1.01858 0.00000 0.00000 0.00016 0.00016 1.01874 D78 3.12913 0.00000 0.00000 0.00017 0.00017 3.12929 D79 -1.04430 0.00000 0.00000 0.00019 0.00019 -1.04410 D80 -3.13958 -0.00000 0.00000 0.00020 0.00020 -3.13938 D81 -1.02903 -0.00000 0.00000 0.00020 0.00020 -1.02882 D82 1.08073 0.00000 0.00000 0.00023 0.00023 1.08096 D83 -1.09000 -0.00000 0.00000 0.00011 0.00011 -1.08988 D84 1.02055 -0.00000 0.00000 0.00012 0.00012 1.02067 D85 3.13031 -0.00000 0.00000 0.00015 0.00015 3.13046 D86 -0.97236 -0.00000 0.00000 0.00010 0.00010 -0.97226 D87 1.09322 0.00000 0.00000 0.00012 0.00012 1.09334 D88 -3.08223 0.00000 0.00000 0.00012 0.00012 -3.08211 D89 -3.13491 -0.00000 0.00000 0.00011 0.00011 -3.13480 D90 -1.06933 0.00000 0.00000 0.00013 0.00013 -1.06921 D91 1.03840 0.00000 0.00000 0.00013 0.00013 1.03853 D92 1.10446 -0.00000 0.00000 0.00016 0.00016 1.10462 D93 -3.11315 0.00000 0.00000 0.00017 0.00017 -3.11298 D94 -1.00542 0.00000 0.00000 0.00018 0.00018 -1.00524 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002352 0.001800 NO RMS Displacement 0.000531 0.001200 YES Predicted change in Energy=-3.616449D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5345 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0977 -DE/DX = 0.0 ! ! R4 R(1,21) 1.1014 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5326 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0999 -DE/DX = 0.0 ! ! R7 R(2,8) 1.1001 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0967 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0974 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0972 -DE/DX = 0.0 ! ! R11 R(9,10) 1.102 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5302 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4415 -DE/DX = 0.0 ! ! R15 R(12,19) 1.098 -DE/DX = 0.0 ! ! R16 R(12,22) 1.2532 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0876 -DE/DX = 0.0 ! ! R18 R(13,15) 1.5074 -DE/DX = -0.0001 ! ! R19 R(13,37) 2.3792 -DE/DX = 0.0 ! ! R20 R(15,16) 1.1005 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0921 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0929 -DE/DX = 0.0 ! ! R23 R(18,37) 3.1931 -DE/DX = 0.0 ! ! R24 R(22,23) 1.4666 -DE/DX = 0.0 ! ! R25 R(23,24) 1.3851 -DE/DX = 0.0 ! ! R26 R(24,25) 1.5521 -DE/DX = 0.0 ! ! R27 R(24,29) 1.5514 -DE/DX = 0.0 ! ! R28 R(24,33) 1.5528 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0995 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0974 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0973 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0973 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0996 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0975 -DE/DX = 0.0 ! ! R35 R(33,34) 1.0974 -DE/DX = 0.0 ! ! R36 R(33,35) 1.0977 -DE/DX = 0.0 ! ! R37 R(33,36) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.6207 -DE/DX = 0.0 ! ! A2 A(2,1,20) 110.5047 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.0601 -DE/DX = 0.0 ! ! A4 A(9,1,20) 107.941 -DE/DX = 0.0 ! ! A5 A(9,1,21) 109.1293 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.3207 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2892 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.2126 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.4466 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.2996 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.378 -DE/DX = 0.0 ! ! A12 A(7,2,8) 105.9524 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.6074 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.122 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.0664 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.6797 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.731 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.4446 -DE/DX = 0.0 ! ! A19 A(1,9,10) 110.0738 -DE/DX = 0.0 ! ! A20 A(1,9,11) 108.6315 -DE/DX = 0.0 ! ! A21 A(1,9,12) 112.2319 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3518 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.3686 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.0107 -DE/DX = 0.0 ! ! A25 A(9,12,13) 118.6168 -DE/DX = 0.0 ! ! A26 A(9,12,19) 110.8526 -DE/DX = 0.0 ! ! A27 A(9,12,22) 106.4755 -DE/DX = 0.0 ! ! A28 A(13,12,19) 110.6874 -DE/DX = 0.0 ! ! A29 A(13,12,22) 107.3016 -DE/DX = 0.0 ! ! A30 A(19,12,22) 101.2999 -DE/DX = 0.0 ! ! A31 A(12,13,14) 114.4993 -DE/DX = 0.0 ! ! A32 A(12,13,15) 121.0307 -DE/DX = 0.0 ! ! A33 A(12,13,37) 109.9728 -DE/DX = 0.0 ! ! A34 A(14,13,15) 113.5992 -DE/DX = 0.0 ! ! A35 A(14,13,37) 91.7558 -DE/DX = 0.0 ! ! A36 A(15,13,37) 100.5008 -DE/DX = 0.0 ! ! A37 A(13,15,16) 108.3504 -DE/DX = 0.0 ! ! A38 A(13,15,17) 111.564 -DE/DX = 0.0 ! ! A39 A(13,15,18) 112.1348 -DE/DX = 0.0 ! ! A40 A(16,15,17) 108.1844 -DE/DX = 0.0 ! ! A41 A(16,15,18) 107.7851 -DE/DX = 0.0 ! ! A42 A(17,15,18) 108.6772 -DE/DX = 0.0 ! ! A43 A(15,18,37) 72.056 -DE/DX = 0.0 ! ! A44 A(22,23,24) 119.4208 -DE/DX = 0.0 ! ! A45 A(23,24,25) 112.1859 -DE/DX = 0.0 ! ! A46 A(23,24,29) 108.3385 -DE/DX = 0.0 ! ! A47 A(23,24,33) 111.2455 -DE/DX = 0.0 ! ! A48 A(25,24,29) 108.0382 -DE/DX = 0.0 ! ! A49 A(25,24,33) 108.5496 -DE/DX = 0.0 ! ! A50 A(29,24,33) 108.364 -DE/DX = 0.0 ! ! A51 A(24,25,26) 112.9118 -DE/DX = 0.0 ! ! A52 A(24,25,27) 110.3992 -DE/DX = 0.0 ! ! A53 A(24,25,28) 109.7856 -DE/DX = 0.0 ! ! A54 A(26,25,27) 107.7928 -DE/DX = 0.0 ! ! A55 A(26,25,28) 108.1681 -DE/DX = 0.0 ! ! A56 A(27,25,28) 107.6105 -DE/DX = 0.0 ! ! A57 A(24,29,30) 109.8096 -DE/DX = 0.0 ! ! A58 A(24,29,31) 112.9477 -DE/DX = 0.0 ! ! A59 A(24,29,32) 109.7715 -DE/DX = 0.0 ! ! A60 A(30,29,31) 108.2473 -DE/DX = 0.0 ! ! A61 A(30,29,32) 107.676 -DE/DX = 0.0 ! ! A62 A(31,29,32) 108.234 -DE/DX = 0.0 ! ! A63 A(24,33,34) 109.7174 -DE/DX = 0.0 ! ! A64 A(24,33,35) 110.267 -DE/DX = 0.0 ! ! A65 A(24,33,36) 113.094 -DE/DX = 0.0 ! ! A66 A(34,33,35) 107.6059 -DE/DX = 0.0 ! ! A67 A(34,33,36) 108.1901 -DE/DX = 0.0 ! ! A68 A(35,33,36) 107.7893 -DE/DX = 0.0 ! ! A69 A(13,37,18) 42.7984 -DE/DX = 0.0 ! ! A70 L(12,22,23,3,-1) 165.741 -DE/DX = 0.0 ! ! A71 L(12,22,23,3,-2) 168.1315 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 179.2617 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -58.6618 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 56.9135 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) -59.2385 -DE/DX = 0.0 ! ! D5 D(20,1,2,7) 62.8381 -DE/DX = 0.0 ! ! D6 D(20,1,2,8) 178.4133 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 57.2895 -DE/DX = 0.0 ! ! D8 D(21,1,2,7) 179.366 -DE/DX = 0.0 ! ! D9 D(21,1,2,8) -65.0587 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -61.8211 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 54.2525 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) 176.1181 -DE/DX = 0.0 ! ! D13 D(20,1,9,10) 175.2599 -DE/DX = 0.0 ! ! D14 D(20,1,9,11) -68.6665 -DE/DX = 0.0 ! ! D15 D(20,1,9,12) 53.1992 -DE/DX = 0.0 ! ! D16 D(21,1,9,10) 60.1127 -DE/DX = 0.0 ! ! D17 D(21,1,9,11) 176.1863 -DE/DX = 0.0 ! ! D18 D(21,1,9,12) -61.948 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 179.6247 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -60.1644 -DE/DX = 0.0 ! ! D21 D(1,2,3,6) 59.3865 -DE/DX = 0.0 ! ! D22 D(7,2,3,4) 57.5967 -DE/DX = 0.0 ! ! D23 D(7,2,3,5) 177.8076 -DE/DX = 0.0 ! ! D24 D(7,2,3,6) -62.6415 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -57.989 -DE/DX = 0.0 ! ! D26 D(8,2,3,5) 62.2219 -DE/DX = 0.0 ! ! D27 D(8,2,3,6) -178.2272 -DE/DX = 0.0 ! ! D28 D(1,9,12,13) 179.5261 -DE/DX = 0.0 ! ! D29 D(1,9,12,19) 49.8488 -DE/DX = 0.0 ! ! D30 D(1,9,12,22) -59.4996 -DE/DX = 0.0 ! ! D31 D(10,9,12,13) 57.0649 -DE/DX = 0.0 ! ! D32 D(10,9,12,19) -72.6124 -DE/DX = 0.0 ! ! D33 D(10,9,12,22) 178.0392 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -59.3983 -DE/DX = 0.0 ! ! D35 D(11,9,12,19) 170.9245 -DE/DX = 0.0 ! ! D36 D(11,9,12,22) 61.576 -DE/DX = 0.0 ! ! D37 D(9,12,13,14) -169.9232 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) 48.1176 -DE/DX = 0.0 ! ! D39 D(9,12,13,37) -68.3016 -DE/DX = 0.0 ! ! D40 D(19,12,13,14) -40.1705 -DE/DX = 0.0 ! ! D41 D(19,12,13,15) 177.8703 -DE/DX = 0.0 ! ! D42 D(19,12,13,37) 61.4511 -DE/DX = 0.0 ! ! D43 D(22,12,13,14) 69.5239 -DE/DX = 0.0 ! ! D44 D(22,12,13,15) -72.4353 -DE/DX = 0.0 ! ! D45 D(22,12,13,37) 171.1455 -DE/DX = 0.0 ! ! D46 D(9,12,23,24) -94.915 -DE/DX = 0.0 ! ! D47 D(13,12,23,24) 36.6864 -DE/DX = 0.0 ! ! D48 D(19,12,23,24) 152.5452 -DE/DX = 0.0 ! ! D49 D(12,13,15,16) 64.8924 -DE/DX = 0.0 ! ! D50 D(12,13,15,17) -176.1196 -DE/DX = 0.0 ! ! D51 D(12,13,15,18) -53.9459 -DE/DX = 0.0 ! ! D52 D(14,13,15,16) -77.3794 -DE/DX = 0.0 ! ! D53 D(14,13,15,17) 41.6086 -DE/DX = 0.0 ! ! D54 D(14,13,15,18) 163.7823 -DE/DX = 0.0 ! ! D55 D(37,13,15,16) -173.982 -DE/DX = 0.0 ! ! D56 D(37,13,15,17) -54.994 -DE/DX = 0.0 ! ! D57 D(37,13,15,18) 67.1797 -DE/DX = 0.0 ! ! D58 D(12,13,37,18) 103.2228 -DE/DX = 0.0 ! ! D59 D(14,13,37,18) -139.8686 -DE/DX = 0.0 ! ! D60 D(15,13,37,18) -25.4734 -DE/DX = 0.0 ! ! D61 D(13,15,18,37) -45.2195 -DE/DX = 0.0 ! ! D62 D(16,15,18,37) -164.3904 -DE/DX = 0.0 ! ! D63 D(17,15,18,37) 78.5837 -DE/DX = 0.0 ! ! D64 D(15,18,37,13) 37.8152 -DE/DX = 0.0 ! ! D65 D(22,23,24,25) 57.5882 -DE/DX = 0.0 ! ! D66 D(22,23,24,29) 176.763 -DE/DX = 0.0 ! ! D67 D(22,23,24,33) -64.2259 -DE/DX = 0.0 ! ! D68 D(23,24,25,26) 176.9366 -DE/DX = 0.0 ! ! D69 D(23,24,25,27) -62.3248 -DE/DX = 0.0 ! ! D70 D(23,24,25,28) 56.153 -DE/DX = 0.0 ! ! D71 D(29,24,25,26) 57.5858 -DE/DX = 0.0 ! ! D72 D(29,24,25,27) 178.3245 -DE/DX = 0.0 ! ! D73 D(29,24,25,28) -63.1978 -DE/DX = 0.0 ! ! D74 D(33,24,25,26) -59.7221 -DE/DX = 0.0 ! ! D75 D(33,24,25,27) 61.0166 -DE/DX = 0.0 ! ! D76 D(33,24,25,28) 179.4943 -DE/DX = 0.0 ! ! D77 D(23,24,29,30) 58.3694 -DE/DX = 0.0 ! ! D78 D(23,24,29,31) 179.2953 -DE/DX = 0.0 ! ! D79 D(23,24,29,32) -59.8228 -DE/DX = 0.0 ! ! D80 D(25,24,29,30) -179.8732 -DE/DX = 0.0 ! ! D81 D(25,24,29,31) -58.9473 -DE/DX = 0.0 ! ! D82 D(25,24,29,32) 61.9346 -DE/DX = 0.0 ! ! D83 D(33,24,29,30) -62.4457 -DE/DX = 0.0 ! ! D84 D(33,24,29,31) 58.4802 -DE/DX = 0.0 ! ! D85 D(33,24,29,32) 179.3621 -DE/DX = 0.0 ! ! D86 D(23,24,33,34) -55.7061 -DE/DX = 0.0 ! ! D87 D(23,24,33,35) 62.6436 -DE/DX = 0.0 ! ! D88 D(23,24,33,36) -176.5919 -DE/DX = 0.0 ! ! D89 D(25,24,33,34) -179.6107 -DE/DX = 0.0 ! ! D90 D(25,24,33,35) -61.261 -DE/DX = 0.0 ! ! D91 D(25,24,33,36) 59.5035 -DE/DX = 0.0 ! ! D92 D(29,24,33,34) 63.2898 -DE/DX = 0.0 ! ! D93 D(29,24,33,35) -178.3605 -DE/DX = 0.0 ! ! D94 D(29,24,33,36) -57.596 -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 0.154289D+01 0.392162D+01 0.130811D+02 x 0.119650D+00 0.304119D+00 0.101443D+01 y 0.899604D+00 0.228656D+01 0.762716D+01 z 0.124776D+01 0.317148D+01 0.105789D+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 0.222604D+03 0.329866D+02 0.367025D+02 aniso 0.149122D+03 0.220976D+02 0.245869D+02 xx 0.233851D+03 0.346531D+02 0.385568D+02 yx 0.699344D+02 0.103632D+02 0.115306D+02 yy 0.263833D+03 0.390960D+02 0.435002D+02 zx 0.163344D+01 0.242051D+00 0.269318D+00 zy -0.151346D+02 -0.224271D+01 -0.249535D+01 zz 0.170130D+03 0.252106D+02 0.280506D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.46330070 0.09124675 -0.43086749 6 1.01762219 -1.63435257 1.82957661 6 3.84784105 -2.01110580 2.31564147 1 4.18451068 -3.24203912 3.94854415 1 4.77967984 -2.87201557 0.67524951 1 4.78807626 -0.20045352 2.68527523 1 0.12817734 -0.83903661 3.53155071 1 0.11780152 -3.48356447 1.52569018 6 -2.36658033 0.45215840 -0.95064315 1 -3.24724438 -1.37720540 -1.41351466 1 -3.28203223 1.11785769 0.79201680 6 -2.85418807 2.32265442 -3.10127614 6 -5.42995160 2.84108655 -3.82051895 1 -5.62868386 3.92350336 -5.55642128 6 -7.40671707 3.45315651 -1.86245274 1 -6.89551381 5.25403915 -0.95682305 1 -9.27529052 3.66712875 -2.71199569 1 -7.51216506 2.01248098 -0.38649236 1 -1.70963615 1.84884442 -4.76577602 1 1.30318768 1.96509033 -0.13763801 1 1.37320383 -0.69855510 -2.12807735 1 -1.88063294 4.37745994 -2.43809524 8 0.00053177 6.30325638 -1.78298185 6 -0.74956500 8.43556281 -0.46300079 6 -2.01975461 7.76522827 2.09434044 1 -2.53300217 9.44326069 3.20699916 1 -3.74730661 6.66295514 1.77640350 1 -0.73459011 6.60271986 3.23294611 6 1.62833833 10.05491157 0.10134716 1 2.56936052 10.56432699 -1.67475571 1 1.19040451 11.80579805 1.13111223 1 2.97350506 8.95515940 1.23385336 6 -2.62032215 10.05760938 -2.03786462 1 -1.76186731 10.54198524 -3.86247799 1 -4.35253660 8.98406021 -2.42477956 1 -3.16658746 11.82363523 -1.08872664 35 -7.25756573 -0.80157416 -5.71906588 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.154289D+01 0.392162D+01 0.130811D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.154289D+01 0.392162D+01 0.130811D+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 0.222604D+03 0.329866D+02 0.367025D+02 aniso 0.149122D+03 0.220976D+02 0.245869D+02 xx 0.229690D+03 0.340366D+02 0.378708D+02 yx 0.529410D+02 0.784504D+01 0.872879D+01 yy 0.243498D+03 0.360827D+02 0.401474D+02 zx 0.463615D+02 0.687007D+01 0.764398D+01 zy 0.427263D+02 0.633138D+01 0.704461D+01 zz 0.194625D+03 0.288405D+02 0.320893D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-15\Freq\RB3LYP\6-31G(d)\C11H24Br1O1(1-)\BESSELMAN\2 2-Sep-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d) Freq\\C11H24OBr(-1) cis Zaitsev\\-1,1\C,0.2254642813,-0.099861 0705,-0.2315576904\C,0.6334135709,-0.1512582626,1.2454851422\C,2.15105 19931,-0.2006220646,1.4535993387\H,2.4119113363,-0.2302002032,2.518388 55\H,2.5865920339,-1.08902844,0.9789767388\H,2.6381644255,0.6790495497 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I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 1 hours 39 minutes 1.3 seconds. Elapsed time: 0 days 0 hours 8 minutes 18.5 seconds. File lengths (MBytes): RWF= 447 Int= 0 D2E= 0 Chk= 25 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 22 19:29:16 2020.