Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/536156/Gau-26203.inp" -scrdir="/scratch/webmo-13362/536156/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26204. 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-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcAll) SCRF=(PCM,Solvent=ethan ol) 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=4,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=2,72=4,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- C10H20OBr(-1) E2 TS ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 3 B5 1 A4 2 D3 0 C 6 B6 3 A5 1 D4 0 C 7 B7 6 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 H 9 B9 1 A8 2 D7 0 C 8 B10 9 A9 1 D8 0 H 11 B11 8 A10 9 D9 0 H 11 B12 8 A11 9 D10 0 H 11 B13 8 A12 9 D11 0 H 7 B14 8 A13 9 D12 0 C 7 B15 8 A14 9 D13 0 H 16 B16 7 A15 8 D14 0 H 16 B17 7 A16 8 D15 0 H 16 B18 7 A17 8 D16 0 H 6 B19 7 A18 8 D17 0 H 6 B20 7 A19 8 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 O 1 B23 2 A22 3 D21 0 C 24 B24 1 A23 2 D22 0 H 25 B25 24 A24 1 D23 0 C 25 B26 24 A25 26 D24 0 H 27 B27 25 A26 24 D25 0 H 27 B28 25 A27 24 D26 0 H 27 B29 25 A28 24 D27 0 H 25 B30 24 A29 26 D28 0 Br 1 B31 2 A30 3 D29 0 Variables: B1 1.09904 B2 1.53475 B3 1.09813 B4 1.09825 B5 1.53544 B6 1.54493 B7 1.54739 B8 1.53327 B9 1.09752 B10 1.5221 B11 1.09478 B12 1.09783 B13 1.09412 B14 1.09719 B15 1.5478 B16 1.09591 B17 1.09752 B18 1.09569 B19 1.09782 B20 1.09758 B21 1.09812 B22 2.27887 B23 3.41208 B24 1.3513 B25 1.1333 B26 1.55205 B27 1.10017 B28 1.10187 B29 1.09883 B30 1.13175 B31 3.48871 A1 109.36013 A2 110.58536 A3 109.16664 A4 110.36766 A5 113.06477 A6 111.61038 A7 109.81857 A8 110.67336 A9 111.24005 A10 112.18656 A11 107.35762 A12 110.79638 A13 107.12437 A14 111.26769 A15 110.55553 A16 108.82947 A17 113.31549 A18 108.79005 A19 108.72448 A20 106.8287 A21 140.24841 A22 158.35366 A23 145.68162 A24 114.22843 A25 113.70577 A26 109.60604 A27 113.2019 A28 109.87655 A29 114.65745 A30 57.10399 D1 56.69351 D2 173.70209 D3 -65.08464 D4 -57.3143 D5 51.10395 D6 -122.07158 D7 -54.9676 D8 177.74609 D9 -178.08771 D10 -57.63463 D11 60.30342 D12 -162.82128 D13 80.4294 D14 70.3643 D15 -172.19499 D16 -50.0347 D17 174.33767 D18 -69.78077 D19 119.47575 D20 -127.52803 D21 -138.63397 D22 -66.7519 D23 -153.10028 D24 121.29135 D25 59.45498 D26 -179.41794 D27 -58.10646 D28 -117.85991 D29 -92.89406 Add virtual bond connecting atoms H23 and C9 Dist= 2.34D+00. Add virtual bond connecting atoms O24 and H23 Dist= 2.75D+00. Add virtual bond connecting atoms Br32 and C8 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.099 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5347 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5333 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0981 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0981 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0982 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.5354 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.5449 calculate D2E/DX2 analytically ! ! R9 R(6,20) 1.0978 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.0976 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.5474 calculate D2E/DX2 analytically ! ! R12 R(7,15) 1.0972 calculate D2E/DX2 analytically ! ! R13 R(7,16) 1.5478 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.5205 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.5221 calculate D2E/DX2 analytically ! ! R16 R(8,32) 2.2 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0975 calculate D2E/DX2 analytically ! ! R18 R(9,23) 1.24 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0948 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.0978 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.0959 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.0975 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0957 calculate D2E/DX2 analytically ! ! R25 R(23,24) 1.457 calculate D2E/DX2 analytically ! ! R26 R(24,25) 1.3513 calculate D2E/DX2 analytically ! ! R27 R(25,26) 1.1333 calculate D2E/DX2 analytically ! ! R28 R(25,27) 1.552 calculate D2E/DX2 analytically ! ! R29 R(25,31) 1.1318 calculate D2E/DX2 analytically ! ! R30 R(27,28) 1.1002 calculate D2E/DX2 analytically ! ! R31 R(27,29) 1.1019 calculate D2E/DX2 analytically ! ! R32 R(27,30) 1.0988 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.3601 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.8186 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 106.8287 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 111.0319 calculate D2E/DX2 analytically ! ! A5 A(3,1,22) 110.388 calculate D2E/DX2 analytically ! ! A6 A(9,1,22) 109.3211 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 110.5854 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 109.1666 calculate D2E/DX2 analytically ! ! A9 A(1,3,6) 110.3677 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 106.6261 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 109.8653 calculate D2E/DX2 analytically ! ! A12 A(5,3,6) 110.159 calculate D2E/DX2 analytically ! ! A13 A(3,6,7) 113.0648 calculate D2E/DX2 analytically ! ! A14 A(3,6,20) 110.5596 calculate D2E/DX2 analytically ! ! A15 A(3,6,21) 108.7547 calculate D2E/DX2 analytically ! ! A16 A(7,6,20) 108.7901 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 108.7245 calculate D2E/DX2 analytically ! ! A18 A(20,6,21) 106.7368 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 111.6104 calculate D2E/DX2 analytically ! ! A20 A(6,7,15) 107.7105 calculate D2E/DX2 analytically ! ! A21 A(6,7,16) 111.7448 calculate D2E/DX2 analytically ! ! A22 A(8,7,15) 107.1244 calculate D2E/DX2 analytically ! ! A23 A(8,7,16) 111.2677 calculate D2E/DX2 analytically ! ! A24 A(15,7,16) 107.0998 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 114.2833 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 114.1998 calculate D2E/DX2 analytically ! ! A27 A(7,8,32) 105.2767 calculate D2E/DX2 analytically ! ! A28 A(9,8,11) 111.24 calculate D2E/DX2 analytically ! ! A29 A(9,8,32) 107.0481 calculate D2E/DX2 analytically ! ! A30 A(11,8,32) 103.7635 calculate D2E/DX2 analytically ! ! A31 A(1,9,8) 114.539 calculate D2E/DX2 analytically ! ! A32 A(1,9,10) 110.6734 calculate D2E/DX2 analytically ! ! A33 A(1,9,23) 110.0672 calculate D2E/DX2 analytically ! ! A34 A(8,9,10) 109.3658 calculate D2E/DX2 analytically ! ! A35 A(8,9,23) 104.6877 calculate D2E/DX2 analytically ! ! A36 A(10,9,23) 107.106 calculate D2E/DX2 analytically ! ! A37 A(8,11,12) 112.1866 calculate D2E/DX2 analytically ! ! A38 A(8,11,13) 107.3576 calculate D2E/DX2 analytically ! ! A39 A(8,11,14) 110.7964 calculate D2E/DX2 analytically ! ! A40 A(12,11,13) 109.5893 calculate D2E/DX2 analytically ! ! A41 A(12,11,14) 108.6398 calculate D2E/DX2 analytically ! ! A42 A(13,11,14) 108.1872 calculate D2E/DX2 analytically ! ! A43 A(7,16,17) 110.5555 calculate D2E/DX2 analytically ! ! A44 A(7,16,18) 108.8295 calculate D2E/DX2 analytically ! ! A45 A(7,16,19) 113.3155 calculate D2E/DX2 analytically ! ! A46 A(17,16,18) 107.1621 calculate D2E/DX2 analytically ! ! A47 A(17,16,19) 107.226 calculate D2E/DX2 analytically ! ! A48 A(18,16,19) 109.5676 calculate D2E/DX2 analytically ! ! A49 A(23,24,25) 135.0356 calculate D2E/DX2 analytically ! ! A50 A(24,25,26) 114.2284 calculate D2E/DX2 analytically ! ! A51 A(24,25,27) 113.7058 calculate D2E/DX2 analytically ! ! A52 A(24,25,31) 114.6575 calculate D2E/DX2 analytically ! ! A53 A(26,25,27) 105.5862 calculate D2E/DX2 analytically ! ! A54 A(26,25,31) 102.4793 calculate D2E/DX2 analytically ! ! A55 A(27,25,31) 105.0089 calculate D2E/DX2 analytically ! ! A56 A(25,27,28) 109.606 calculate D2E/DX2 analytically ! ! A57 A(25,27,29) 113.2019 calculate D2E/DX2 analytically ! ! A58 A(25,27,30) 109.8765 calculate D2E/DX2 analytically ! ! A59 A(28,27,29) 108.384 calculate D2E/DX2 analytically ! ! A60 A(28,27,30) 107.2068 calculate D2E/DX2 analytically ! ! A61 A(29,27,30) 108.3762 calculate D2E/DX2 analytically ! ! A62 L(9,23,24,5,-1) 172.343 calculate D2E/DX2 analytically ! ! A63 L(9,23,24,5,-2) 173.083 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 56.6935 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 173.7021 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) -65.0846 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,4) 178.0336 calculate D2E/DX2 analytically ! ! D5 D(9,1,3,5) -64.9578 calculate D2E/DX2 analytically ! ! D6 D(9,1,3,6) 56.2555 calculate D2E/DX2 analytically ! ! D7 D(22,1,3,4) -60.5622 calculate D2E/DX2 analytically ! ! D8 D(22,1,3,5) 56.4464 calculate D2E/DX2 analytically ! ! D9 D(22,1,3,6) 177.6596 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,8) 69.2185 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,10) -54.9676 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,23) -173.1673 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,8) -51.8523 calculate D2E/DX2 analytically ! ! D14 D(3,1,9,10) -176.0384 calculate D2E/DX2 analytically ! ! D15 D(3,1,9,23) 65.762 calculate D2E/DX2 analytically ! ! D16 D(22,1,9,8) -173.8798 calculate D2E/DX2 analytically ! ! D17 D(22,1,9,10) 61.934 calculate D2E/DX2 analytically ! ! D18 D(22,1,9,23) -56.2656 calculate D2E/DX2 analytically ! ! D19 D(1,3,6,7) -57.3143 calculate D2E/DX2 analytically ! ! D20 D(1,3,6,20) -179.564 calculate D2E/DX2 analytically ! ! D21 D(1,3,6,21) 63.5533 calculate D2E/DX2 analytically ! ! D22 D(4,3,6,7) -179.5172 calculate D2E/DX2 analytically ! ! D23 D(4,3,6,20) 58.2331 calculate D2E/DX2 analytically ! ! D24 D(4,3,6,21) -58.6496 calculate D2E/DX2 analytically ! ! D25 D(5,3,6,7) 63.3069 calculate D2E/DX2 analytically ! ! D26 D(5,3,6,20) -58.9428 calculate D2E/DX2 analytically ! ! D27 D(5,3,6,21) -175.8255 calculate D2E/DX2 analytically ! ! D28 D(3,6,7,8) 51.104 calculate D2E/DX2 analytically ! ! D29 D(3,6,7,15) 168.4245 calculate D2E/DX2 analytically ! ! D30 D(3,6,7,16) -74.2088 calculate D2E/DX2 analytically ! ! D31 D(20,6,7,8) 174.3377 calculate D2E/DX2 analytically ! ! D32 D(20,6,7,15) -68.3417 calculate D2E/DX2 analytically ! ! D33 D(20,6,7,16) 49.0249 calculate D2E/DX2 analytically ! ! D34 D(21,6,7,8) -69.7808 calculate D2E/DX2 analytically ! ! D35 D(21,6,7,15) 47.5398 calculate D2E/DX2 analytically ! ! D36 D(21,6,7,16) 164.9065 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,9) -45.1474 calculate D2E/DX2 analytically ! ! D38 D(6,7,8,11) -174.8269 calculate D2E/DX2 analytically ! ! D39 D(6,7,8,32) 72.0231 calculate D2E/DX2 analytically ! ! D40 D(15,7,8,9) -162.8213 calculate D2E/DX2 analytically ! ! D41 D(15,7,8,11) 67.4993 calculate D2E/DX2 analytically ! ! D42 D(15,7,8,32) -45.6507 calculate D2E/DX2 analytically ! ! D43 D(16,7,8,9) 80.4294 calculate D2E/DX2 analytically ! ! D44 D(16,7,8,11) -49.25 calculate D2E/DX2 analytically ! ! D45 D(16,7,8,32) -162.4 calculate D2E/DX2 analytically ! ! D46 D(6,7,16,17) -164.1337 calculate D2E/DX2 analytically ! ! D47 D(6,7,16,18) -46.6929 calculate D2E/DX2 analytically ! ! D48 D(6,7,16,19) 75.4674 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,17) 70.3643 calculate D2E/DX2 analytically ! ! D50 D(8,7,16,18) -172.195 calculate D2E/DX2 analytically ! ! D51 D(8,7,16,19) -50.0347 calculate D2E/DX2 analytically ! ! D52 D(15,7,16,17) -46.4 calculate D2E/DX2 analytically ! ! D53 D(15,7,16,18) 71.0407 calculate D2E/DX2 analytically ! ! D54 D(15,7,16,19) -166.799 calculate D2E/DX2 analytically ! ! D55 D(7,8,9,1) 46.6106 calculate D2E/DX2 analytically ! ! D56 D(7,8,9,10) 171.4891 calculate D2E/DX2 analytically ! ! D57 D(7,8,9,23) -74.0266 calculate D2E/DX2 analytically ! ! D58 D(11,8,9,1) 177.7461 calculate D2E/DX2 analytically ! ! D59 D(11,8,9,10) -57.3754 calculate D2E/DX2 analytically ! ! D60 D(11,8,9,23) 57.1088 calculate D2E/DX2 analytically ! ! D61 D(32,8,9,1) -69.5373 calculate D2E/DX2 analytically ! ! D62 D(32,8,9,10) 55.3411 calculate D2E/DX2 analytically ! ! D63 D(32,8,9,23) 169.8254 calculate D2E/DX2 analytically ! ! D64 D(7,8,11,12) -46.9092 calculate D2E/DX2 analytically ! ! D65 D(7,8,11,13) 73.5439 calculate D2E/DX2 analytically ! ! D66 D(7,8,11,14) -168.5181 calculate D2E/DX2 analytically ! ! D67 D(9,8,11,12) -178.0877 calculate D2E/DX2 analytically ! ! D68 D(9,8,11,13) -57.6346 calculate D2E/DX2 analytically ! ! D69 D(9,8,11,14) 60.3034 calculate D2E/DX2 analytically ! ! D70 D(32,8,11,12) 67.1379 calculate D2E/DX2 analytically ! ! D71 D(32,8,11,13) -172.409 calculate D2E/DX2 analytically ! ! D72 D(32,8,11,14) -54.4709 calculate D2E/DX2 analytically ! ! D73 D(1,9,24,25) 124.1847 calculate D2E/DX2 analytically ! ! D74 D(8,9,24,25) -113.122 calculate D2E/DX2 analytically ! ! D75 D(10,9,24,25) 5.8536 calculate D2E/DX2 analytically ! ! D76 D(23,24,25,26) 161.0967 calculate D2E/DX2 analytically ! ! D77 D(23,24,25,27) -77.6119 calculate D2E/DX2 analytically ! ! D78 D(23,24,25,31) 43.2368 calculate D2E/DX2 analytically ! ! D79 D(24,25,27,28) 59.455 calculate D2E/DX2 analytically ! ! D80 D(24,25,27,29) -179.4179 calculate D2E/DX2 analytically ! ! D81 D(24,25,27,30) -58.1065 calculate D2E/DX2 analytically ! ! D82 D(26,25,27,28) -174.545 calculate D2E/DX2 analytically ! ! D83 D(26,25,27,29) -53.4179 calculate D2E/DX2 analytically ! ! D84 D(26,25,27,30) 67.8936 calculate D2E/DX2 analytically ! ! D85 D(31,25,27,28) -66.6635 calculate D2E/DX2 analytically ! ! D86 D(31,25,27,29) 54.4636 calculate D2E/DX2 analytically ! ! D87 D(31,25,27,30) 175.775 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= 192 maximum allowed number of steps= 192. 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 1 0 0.000000 0.000000 1.099045 3 6 0 1.447963 0.000000 -0.508776 4 1 0 1.999370 -0.859157 -0.104192 5 1 0 1.446330 -0.113798 -1.601113 6 6 0 2.153172 1.305478 -0.113814 7 6 0 1.429855 2.566382 -0.637027 8 6 0 -0.073873 2.553400 -0.272253 9 6 0 -0.765915 1.222319 -0.519845 10 1 0 -1.778077 1.254103 -0.096673 11 6 0 -0.869750 3.707394 -0.865277 12 1 0 -0.368425 4.670486 -0.725059 13 1 0 -0.987813 3.506644 -1.938120 14 1 0 -1.866091 3.763189 -0.416618 15 1 0 1.875364 3.437169 -0.139952 16 6 0 1.636704 2.756010 -2.159177 17 1 0 1.367881 3.774945 -2.460045 18 1 0 2.700593 2.619696 -2.391779 19 1 0 1.037230 2.069338 -2.767161 20 1 0 3.187047 1.312119 -0.482963 21 1 0 2.208124 1.359606 0.981057 22 1 0 -0.517197 -0.915046 -0.317919 23 1 0 -0.887682 1.155679 -1.752051 24 8 0 -0.944610 0.831791 -3.171454 25 6 0 -1.925955 0.763233 -4.097884 26 1 0 -1.558037 0.804247 -5.169011 27 6 0 -2.786194 -0.524999 -4.001471 28 1 0 -3.259027 -0.579787 -3.009608 29 1 0 -3.577136 -0.577125 -4.766861 30 1 0 -2.144809 -1.411162 -4.105215 31 1 0 -2.669602 1.615615 -4.061928 32 35 0 -0.147900 2.925584 1.894773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099045 0.000000 3 C 1.534748 2.163720 0.000000 4 H 2.178643 2.486646 1.098130 0.000000 5 H 2.160644 3.065236 1.098249 1.761302 0.000000 6 C 2.520591 2.794898 1.535444 2.170114 2.173943 7 C 3.006095 3.412440 2.569649 3.513201 2.848350 8 C 2.568936 2.899270 2.981909 3.996515 3.345270 9 C 1.533274 2.168293 2.528921 3.485987 2.801495 10 H 2.177999 2.482756 3.485677 4.328398 3.811993 11 C 3.905117 4.284833 4.386759 5.446512 4.528486 12 H 4.740769 5.027577 5.015924 6.047221 5.191356 13 H 4.126576 4.743068 4.502508 5.598819 4.375640 14 H 4.221073 4.465548 5.015280 6.033695 5.235091 15 H 3.917998 4.106852 3.483222 4.298265 3.863732 16 C 3.864769 4.570602 3.217924 4.174197 2.929757 17 H 4.708835 5.365484 4.250185 5.236766 3.983244 18 H 4.458320 5.132432 3.460866 4.222226 3.109713 19 H 3.607656 4.506168 3.090495 4.073475 2.508607 20 H 3.480255 3.792317 2.178700 2.503694 2.512686 21 H 2.772510 2.595816 2.155452 2.478761 3.069014 22 H 1.098123 1.764253 2.176141 2.526245 2.478714 23 H 2.278872 3.201925 2.887311 3.887168 2.661196 24 O 3.412080 4.452115 3.675070 4.575415 3.012757 25 C 4.591784 5.594631 4.984731 5.830086 4.286648 26 H 5.458294 6.508673 5.603628 6.408935 4.753833 27 C 4.904108 5.835560 5.513858 6.180782 4.883141 28 H 4.473829 5.276214 5.361536 6.014168 4.933699 29 H 5.987649 6.894768 6.611806 7.274437 5.955824 30 H 4.841939 5.803095 5.275772 5.786805 4.566176 31 H 5.122133 6.030972 5.673574 6.602081 5.097781 32 Br 3.488707 3.035473 4.108876 4.788621 4.899043 6 7 8 9 10 6 C 0.000000 7 C 1.544933 0.000000 8 C 2.557761 1.547393 0.000000 9 C 2.948363 2.577138 1.520527 0.000000 10 H 3.931623 3.507832 2.150189 1.097524 0.000000 11 C 3.933440 2.577244 1.522104 2.511116 2.726618 12 H 4.249159 2.769263 2.184914 3.477063 3.748821 13 H 4.247235 2.902077 2.125811 2.697940 3.014860 14 H 4.720859 3.513429 2.167135 2.770751 2.530933 15 H 2.149876 1.097193 2.144312 3.467886 4.256205 16 C 2.560135 1.547800 2.554918 3.288190 4.262673 17 H 3.495675 2.188117 2.890892 3.851410 4.673031 18 H 2.686254 2.167204 3.492055 4.180129 5.214484 19 H 2.978096 2.222313 2.773704 3.003198 3.965106 20 H 1.097821 2.164402 3.495537 3.954153 4.980466 21 H 1.097585 2.163379 2.864165 3.334136 4.130670 22 H 3.478974 4.001648 3.496962 2.161241 2.518726 23 H 3.457319 2.933316 2.192194 1.240000 1.882224 24 O 4.378333 3.882037 3.482455 2.686164 3.213611 25 C 5.727663 5.146876 4.611980 3.789302 4.033920 26 H 6.291210 5.707145 5.407451 4.734658 5.096999 27 C 6.546897 6.217008 5.544393 4.388208 4.407829 28 H 6.421195 6.124796 5.239769 3.957538 3.747206 29 H 7.617839 7.211596 6.501887 5.401676 5.329227 30 H 6.464059 6.373964 5.890512 4.657408 4.827685 31 H 6.240428 5.425813 4.688165 4.040428 4.080289 32 Br 3.457470 3.004721 2.200000 3.018846 3.068743 11 12 13 14 15 11 C 0.000000 12 H 1.094776 0.000000 13 H 1.097830 1.791560 0.000000 14 H 1.094123 1.778012 1.775431 0.000000 15 H 2.852151 2.626406 3.381718 3.765809 0.000000 16 C 2.976847 3.121291 2.738688 4.039863 2.144342 17 H 2.748607 2.612840 2.427692 3.825481 2.398845 18 H 4.032449 4.050009 3.820579 5.105237 2.533770 19 H 3.152295 3.593330 2.618006 4.101641 3.078255 20 H 4.726638 4.896798 4.935877 5.616614 2.520716 21 H 4.288865 4.528948 4.831705 4.932538 2.384043 22 H 4.668067 5.602327 4.732639 4.869819 4.969688 23 H 2.701471 3.698407 2.360442 3.088653 3.929184 24 O 3.686889 4.588292 2.945814 4.126905 4.891856 25 C 4.498155 5.391519 3.615383 4.749214 6.104522 26 H 5.236805 6.009301 4.250501 5.606735 6.634151 27 C 5.605500 6.601027 4.872960 5.664479 7.234655 28 H 5.355998 6.414055 4.796396 5.246456 7.122698 29 H 6.396046 7.359987 5.602101 6.378919 8.200768 30 H 6.190525 7.181048 5.497250 6.360609 7.442542 31 H 4.222983 5.075662 3.303780 4.306506 6.273489 32 Br 2.958069 3.155445 3.966630 2.999382 2.914691 16 17 18 19 20 16 C 0.000000 17 H 1.095908 0.000000 18 H 1.097517 1.765044 0.000000 19 H 1.095688 1.764297 1.791809 0.000000 20 H 2.701495 3.644685 2.364313 3.226864 0.000000 21 H 3.483896 4.287312 3.634058 3.990469 1.761788 22 H 4.637475 5.489830 5.210515 4.161919 4.325381 23 H 3.016511 3.528367 3.927890 2.360192 4.270653 24 O 3.374983 3.809970 4.134248 2.371216 4.952705 25 C 4.519102 4.754186 5.268984 3.501028 6.285834 26 H 4.803629 4.972378 5.398593 3.755629 6.688259 27 C 5.806987 6.174290 6.525722 4.782539 7.171785 28 H 5.984894 6.377616 6.792309 5.053163 7.177402 29 H 6.715202 6.979621 7.434417 5.682864 8.226493 30 H 5.954178 6.476209 6.531585 4.902004 6.997547 31 H 4.844093 4.850774 5.712842 3.952580 6.870330 32 Br 4.432615 4.688650 5.155774 4.885828 4.402132 21 22 23 24 25 21 H 0.000000 22 H 3.780047 0.000000 23 H 4.134668 2.545957 0.000000 24 O 5.240388 3.372949 1.457000 0.000000 25 C 6.575858 4.369136 2.595179 1.351299 0.000000 26 H 7.232961 5.250944 3.499785 2.089805 1.133296 27 C 7.302091 4.343851 3.389530 2.433359 1.552047 28 H 7.041050 3.856840 3.196336 2.715745 2.182917 29 H 8.382047 5.410222 4.396003 3.385345 2.229459 30 H 7.245367 4.151971 3.702218 2.709839 2.185394 31 H 7.020644 5.005467 2.953356 2.093542 1.131750 32 Br 2.972879 4.447788 4.120579 5.539438 6.614316 26 27 28 29 30 26 H 0.000000 27 C 2.153698 0.000000 28 H 3.077651 1.100166 0.000000 29 H 2.479249 1.101874 1.785816 0.000000 30 H 2.526658 1.098828 1.770034 1.784643 0.000000 31 H 1.766218 2.144639 2.504913 2.475612 3.072241 32 Br 7.509034 7.323443 6.783780 8.270791 7.667781 31 32 31 H 0.000000 32 Br 6.599794 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207881 0.590499 -1.796503 2 1 0 0.726145 0.376436 -2.334714 3 6 0 -0.168280 2.028106 -1.260621 4 1 0 -0.000498 2.740763 -2.079069 5 1 0 -1.144263 2.276669 -0.822644 6 6 0 0.937880 2.174990 -0.205906 7 6 0 0.779617 1.194782 0.977717 8 6 0 0.594081 -0.262070 0.490288 9 6 0 -0.393147 -0.417089 -0.655727 10 1 0 -0.350280 -1.445587 -1.036401 11 6 0 0.308563 -1.260697 1.602952 12 1 0 0.989979 -1.140395 2.451323 13 1 0 -0.724815 -1.095046 1.934495 14 1 0 0.388190 -2.287407 1.233317 15 1 0 1.707890 1.224251 1.561903 16 6 0 -0.368032 1.620286 1.925100 17 1 0 -0.289389 1.096256 2.884383 18 1 0 -0.275369 2.693759 2.133938 19 1 0 -1.364502 1.409717 1.521070 20 1 0 0.963916 3.200436 0.185239 21 1 0 1.908687 1.994788 -0.685231 22 1 0 -1.025594 0.474380 -2.520199 23 1 0 -1.507630 -0.267800 -0.133003 24 8 0 -2.866599 0.062244 0.275804 25 6 0 -4.002204 -0.641996 0.476942 26 1 0 -4.775591 -0.106713 1.109163 27 6 0 -4.734160 -1.033552 -0.834459 28 1 0 -4.068038 -1.645865 -1.460335 29 1 0 -5.664035 -1.598537 -0.660527 30 1 0 -4.980237 -0.129855 -1.409088 31 1 0 -3.861061 -1.615945 1.035833 32 35 0 2.565733 -0.874623 -0.269559 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9372273 0.3399238 0.3208097 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1082.8208036317 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.37D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 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= 14865228. Iteration 1 A*A^-1 deviation from unit magnitude is 1.29D-14 for 470. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1572 504. Iteration 1 A^-1*A deviation from unit magnitude is 1.29D-14 for 470. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2220 1292. Error on total polarization charges = 0.01214 SCF Done: E(RB3LYP) = -3040.12187114 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0068 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19776160D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262609. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 2.16D+02 9.60D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 1.79D+01 7.15D-01. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 4.34D-01 8.19D-02. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 1.15D-03 3.51D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 1.34D-06 9.35D-05. 51 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 9.23D-10 2.75D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 5.52D-13 8.21D-08. 1 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 3.99D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 535 with 99 vectors. Isotropic polarizability for W= 0.000000 192.84 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.85443 -61.81607 -56.33554 -56.33288 -56.33283 Alpha occ. eigenvalues -- -19.00884 -10.23008 -10.17956 -10.17873 -10.16735 Alpha occ. eigenvalues -- -10.16258 -10.15973 -10.15612 -10.15547 -10.14139 Alpha occ. eigenvalues -- -10.13360 -8.52571 -6.47628 -6.46818 -6.46807 Alpha occ. eigenvalues -- -2.59239 -2.59020 -2.59012 -2.58367 -2.58367 Alpha occ. eigenvalues -- -0.88215 -0.82425 -0.75527 -0.73618 -0.69563 Alpha occ. eigenvalues -- -0.68350 -0.67179 -0.64033 -0.57892 -0.56479 Alpha occ. eigenvalues -- -0.54423 -0.48601 -0.45854 -0.43503 -0.42846 Alpha occ. eigenvalues -- -0.41375 -0.40901 -0.40121 -0.38977 -0.38130 Alpha occ. eigenvalues -- -0.36919 -0.36797 -0.35356 -0.34402 -0.33774 Alpha occ. eigenvalues -- -0.33185 -0.32749 -0.31735 -0.30657 -0.29333 Alpha occ. eigenvalues -- -0.28125 -0.27960 -0.25135 -0.24292 -0.23765 Alpha occ. eigenvalues -- -0.16085 -0.15043 Alpha virt. eigenvalues -- -0.00484 0.09803 0.12520 0.12925 0.13980 Alpha virt. eigenvalues -- 0.15076 0.15773 0.16169 0.16995 0.17655 Alpha virt. eigenvalues -- 0.18209 0.18422 0.19023 0.19226 0.19324 Alpha virt. eigenvalues -- 0.20052 0.21144 0.21462 0.22349 0.22964 Alpha virt. eigenvalues -- 0.23687 0.24901 0.26374 0.26576 0.27478 Alpha virt. eigenvalues -- 0.27694 0.29425 0.29922 0.30896 0.31725 Alpha virt. eigenvalues -- 0.33318 0.36757 0.45068 0.47232 0.47960 Alpha virt. eigenvalues -- 0.49402 0.50035 0.51882 0.53280 0.53815 Alpha virt. eigenvalues -- 0.54313 0.55953 0.56421 0.57466 0.58443 Alpha virt. eigenvalues -- 0.59119 0.60985 0.61567 0.63597 0.64937 Alpha virt. eigenvalues -- 0.65952 0.66679 0.67363 0.68655 0.69376 Alpha virt. eigenvalues -- 0.70463 0.71699 0.73550 0.74859 0.78076 Alpha virt. eigenvalues -- 0.79469 0.80266 0.84424 0.84730 0.86460 Alpha virt. eigenvalues -- 0.86902 0.87734 0.88429 0.88948 0.90994 Alpha virt. eigenvalues -- 0.91310 0.91611 0.92522 0.92731 0.92956 Alpha virt. eigenvalues -- 0.93536 0.94929 0.95449 0.95820 0.96936 Alpha virt. eigenvalues -- 0.97551 0.98022 0.99904 1.01090 1.02931 Alpha virt. eigenvalues -- 1.03573 1.04690 1.06957 1.08766 1.15346 Alpha virt. eigenvalues -- 1.17028 1.20325 1.24247 1.30045 1.32986 Alpha virt. eigenvalues -- 1.38877 1.40166 1.43261 1.44081 1.47713 Alpha virt. eigenvalues -- 1.50969 1.53436 1.56320 1.57285 1.59634 Alpha virt. eigenvalues -- 1.63055 1.64749 1.68442 1.70790 1.72525 Alpha virt. eigenvalues -- 1.76988 1.78644 1.80508 1.81728 1.86523 Alpha virt. eigenvalues -- 1.86938 1.88621 1.90047 1.91416 1.94860 Alpha virt. eigenvalues -- 1.95270 1.96220 1.97220 1.98185 2.01079 Alpha virt. eigenvalues -- 2.02311 2.03822 2.04778 2.09680 2.12943 Alpha virt. eigenvalues -- 2.15861 2.18606 2.19773 2.20633 2.21449 Alpha virt. eigenvalues -- 2.23848 2.25994 2.29488 2.30988 2.32662 Alpha virt. eigenvalues -- 2.32965 2.35387 2.38111 2.39455 2.42400 Alpha virt. eigenvalues -- 2.43666 2.46144 2.48695 2.51603 2.55699 Alpha virt. eigenvalues -- 2.58354 2.60914 2.66853 2.72127 2.74025 Alpha virt. eigenvalues -- 2.75036 2.76515 2.82726 2.85196 2.95211 Alpha virt. eigenvalues -- 3.98171 4.14437 4.21928 4.24926 4.27797 Alpha virt. eigenvalues -- 4.39508 4.42872 4.45501 4.58334 4.68219 Alpha virt. eigenvalues -- 4.70003 8.71949 73.97547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009418 0.360756 0.386099 -0.034234 -0.040324 -0.044816 2 H 0.360756 0.643384 -0.041333 -0.003659 0.006246 -0.005419 3 C 0.386099 -0.041333 5.013613 0.361322 0.361663 0.380731 4 H -0.034234 -0.003659 0.361322 0.633912 -0.038246 -0.033428 5 H -0.040324 0.006246 0.361663 -0.038246 0.613723 -0.039774 6 C -0.044816 -0.005419 0.380731 -0.033428 -0.039774 5.048434 7 C -0.014778 -0.000578 -0.039726 0.004898 -0.004800 0.383801 8 C -0.027755 -0.009279 -0.018075 0.000255 -0.001025 -0.035329 9 C 0.354450 -0.039757 -0.042233 0.004893 0.000294 -0.016810 10 H -0.038419 -0.003845 0.004866 -0.000187 0.000080 0.000218 11 C 0.004685 0.000040 0.000210 0.000005 -0.000048 0.004607 12 H -0.000185 0.000005 0.000007 -0.000000 0.000000 0.000034 13 H 0.000169 -0.000029 0.000044 -0.000000 -0.000068 -0.000055 14 H -0.000026 0.000010 0.000001 -0.000000 0.000001 -0.000130 15 H 0.000002 -0.000032 0.005058 -0.000163 0.000035 -0.041065 16 C 0.000077 0.000027 -0.002770 -0.000048 0.002812 -0.049279 17 H -0.000021 0.000002 0.000014 0.000002 -0.000056 0.004728 18 H 0.000016 0.000002 -0.000459 -0.000046 0.000406 -0.006156 19 H -0.000424 -0.000016 0.000785 -0.000023 0.001723 -0.002763 20 H 0.005089 -0.000018 -0.034102 -0.002815 -0.003681 0.361160 21 H -0.004586 0.004504 -0.039216 -0.004307 0.005540 0.365093 22 H 0.359248 -0.042568 -0.033054 -0.002448 -0.004242 0.005163 23 H -0.018998 0.002723 -0.001753 0.000016 0.000211 -0.000361 24 O 0.002279 -0.000061 -0.002137 0.000007 0.005873 0.000027 25 C -0.000168 0.000003 0.000063 -0.000000 -0.000118 -0.000001 26 H 0.000002 -0.000000 0.000006 -0.000000 -0.000033 0.000000 27 C 0.000021 -0.000000 0.000003 0.000000 -0.000023 0.000000 28 H -0.000054 -0.000002 0.000003 -0.000000 -0.000007 0.000000 29 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 30 H 0.000000 0.000001 -0.000013 0.000000 0.000050 -0.000000 31 H -0.000014 0.000001 -0.000009 0.000000 0.000030 -0.000000 32 Br -0.010546 0.014650 -0.000297 -0.000015 0.000043 -0.011319 7 8 9 10 11 12 1 C -0.014778 -0.027755 0.354450 -0.038419 0.004685 -0.000185 2 H -0.000578 -0.009279 -0.039757 -0.003845 0.000040 0.000005 3 C -0.039726 -0.018075 -0.042233 0.004866 0.000210 0.000007 4 H 0.004898 0.000255 0.004893 -0.000187 0.000005 -0.000000 5 H -0.004800 -0.001025 0.000294 0.000080 -0.000048 0.000000 6 C 0.383801 -0.035329 -0.016810 0.000218 0.004607 0.000034 7 C 4.953350 0.369413 -0.045413 0.005538 -0.050490 -0.003666 8 C 0.369413 4.949151 0.357093 -0.037676 0.363071 -0.030426 9 C -0.045413 0.357093 5.430508 0.347715 -0.062775 0.005579 10 H 0.005538 -0.037676 0.347715 0.651176 -0.005575 -0.000091 11 C -0.050490 0.363071 -0.062775 -0.005575 5.199904 0.360032 12 H -0.003666 -0.030426 0.005579 -0.000091 0.360032 0.575228 13 H -0.006158 -0.027270 -0.004645 0.000248 0.342794 -0.026380 14 H 0.004831 -0.027540 -0.003433 0.004422 0.365198 -0.030172 15 H 0.366433 -0.041810 0.005611 -0.000206 -0.004766 0.004293 16 C 0.353937 -0.042495 -0.008978 -0.000090 -0.003889 -0.001481 17 H -0.028628 -0.005321 0.000209 -0.000006 0.003310 0.001172 18 H -0.031976 0.004915 0.000102 0.000004 0.000019 -0.000037 19 H -0.027276 -0.004781 0.008164 0.000012 -0.003135 0.000304 20 H -0.034448 0.004749 0.000113 0.000012 -0.000142 -0.000003 21 H -0.036208 -0.004867 -0.000797 -0.000041 0.000021 -0.000004 22 H 0.000190 0.005429 -0.035315 -0.001974 -0.000140 0.000002 23 H -0.003916 -0.014088 0.222655 -0.020137 -0.002977 0.000034 24 O 0.000088 0.000623 -0.101500 0.000557 -0.002317 0.000007 25 C -0.000037 -0.000174 0.008430 -0.000206 -0.000336 0.000004 26 H -0.000001 -0.000002 -0.000511 -0.000000 0.000008 -0.000000 27 C -0.000000 -0.000005 -0.000387 0.000029 -0.000012 0.000000 28 H 0.000000 0.000010 -0.000339 0.000109 0.000001 -0.000000 29 H 0.000000 0.000000 0.000009 -0.000001 0.000000 -0.000000 30 H 0.000000 0.000000 0.000084 0.000003 0.000000 0.000000 31 H 0.000010 0.000071 0.001032 0.000081 0.000406 -0.000002 32 Br -0.044143 0.167557 -0.049259 -0.003352 -0.051271 0.000517 13 14 15 16 17 18 1 C 0.000169 -0.000026 0.000002 0.000077 -0.000021 0.000016 2 H -0.000029 0.000010 -0.000032 0.000027 0.000002 0.000002 3 C 0.000044 0.000001 0.005058 -0.002770 0.000014 -0.000459 4 H -0.000000 -0.000000 -0.000163 -0.000048 0.000002 -0.000046 5 H -0.000068 0.000001 0.000035 0.002812 -0.000056 0.000406 6 C -0.000055 -0.000130 -0.041065 -0.049279 0.004728 -0.006156 7 C -0.006158 0.004831 0.366433 0.353937 -0.028628 -0.031976 8 C -0.027270 -0.027540 -0.041810 -0.042495 -0.005321 0.004915 9 C -0.004645 -0.003433 0.005611 -0.008978 0.000209 0.000102 10 H 0.000248 0.004422 -0.000206 -0.000090 -0.000006 0.000004 11 C 0.342794 0.365198 -0.004766 -0.003889 0.003310 0.000019 12 H -0.026380 -0.030172 0.004293 -0.001481 0.001172 -0.000037 13 H 0.559047 -0.026621 -0.000045 0.001429 -0.000278 0.000137 14 H -0.026621 0.562933 -0.000165 0.000184 0.000027 -0.000003 15 H -0.000045 -0.000165 0.636148 -0.044019 -0.005565 -0.002327 16 C 0.001429 0.000184 -0.044019 5.252545 0.365896 0.357415 17 H -0.000278 0.000027 -0.005565 0.365896 0.587165 -0.031568 18 H 0.000137 -0.000003 -0.002327 0.357415 -0.031568 0.592410 19 H 0.002253 -0.000009 0.004607 0.317812 -0.027967 -0.021275 20 H 0.000002 0.000002 -0.001676 -0.007870 0.000040 0.006072 21 H -0.000011 0.000002 -0.005419 0.005725 -0.000186 0.000088 22 H -0.000009 -0.000005 0.000011 0.000031 0.000000 -0.000003 23 H 0.002410 -0.000115 -0.000074 0.004096 -0.000053 -0.000032 24 O 0.009057 -0.000045 -0.000008 -0.013514 -0.000016 0.000147 25 C 0.001342 -0.000001 0.000000 -0.000032 -0.000004 0.000005 26 H 0.000008 -0.000001 -0.000000 0.000200 -0.000004 -0.000003 27 C 0.000071 0.000000 -0.000000 -0.000021 0.000000 0.000000 28 H -0.000001 -0.000000 -0.000000 0.000001 -0.000000 -0.000000 29 H -0.000003 -0.000000 0.000000 0.000000 0.000000 -0.000000 30 H -0.000002 0.000000 0.000000 -0.000001 0.000000 -0.000000 31 H -0.001423 0.000026 0.000000 -0.000077 0.000008 -0.000000 32 Br 0.004334 -0.001436 -0.001078 0.003966 0.000010 -0.000089 19 20 21 22 23 24 1 C -0.000424 0.005089 -0.004586 0.359248 -0.018998 0.002279 2 H -0.000016 -0.000018 0.004504 -0.042568 0.002723 -0.000061 3 C 0.000785 -0.034102 -0.039216 -0.033054 -0.001753 -0.002137 4 H -0.000023 -0.002815 -0.004307 -0.002448 0.000016 0.000007 5 H 0.001723 -0.003681 0.005540 -0.004242 0.000211 0.005873 6 C -0.002763 0.361160 0.365093 0.005163 -0.000361 0.000027 7 C -0.027276 -0.034448 -0.036208 0.000190 -0.003916 0.000088 8 C -0.004781 0.004749 -0.004867 0.005429 -0.014088 0.000623 9 C 0.008164 0.000113 -0.000797 -0.035315 0.222655 -0.101500 10 H 0.000012 0.000012 -0.000041 -0.001974 -0.020137 0.000557 11 C -0.003135 -0.000142 0.000021 -0.000140 -0.002977 -0.002317 12 H 0.000304 -0.000003 -0.000004 0.000002 0.000034 0.000007 13 H 0.002253 0.000002 -0.000011 -0.000009 0.002410 0.009057 14 H -0.000009 0.000002 0.000002 -0.000005 -0.000115 -0.000045 15 H 0.004607 -0.001676 -0.005419 0.000011 -0.000074 -0.000008 16 C 0.317812 -0.007870 0.005725 0.000031 0.004096 -0.013514 17 H -0.027967 0.000040 -0.000186 0.000000 -0.000053 -0.000016 18 H -0.021275 0.006072 0.000088 -0.000003 -0.000032 0.000147 19 H 0.534437 -0.000064 -0.000086 -0.000064 -0.007229 0.040257 20 H -0.000064 0.624641 -0.036573 -0.000172 0.000001 -0.000000 21 H -0.000086 -0.036573 0.607715 -0.000015 0.000050 -0.000001 22 H -0.000064 -0.000172 -0.000015 0.640147 -0.002144 0.001982 23 H -0.007229 0.000001 0.000050 -0.002144 0.464927 0.098437 24 O 0.040257 -0.000000 -0.000001 0.001982 0.098437 8.479522 25 C 0.000739 -0.000000 0.000000 -0.000137 -0.012190 0.332678 26 H -0.001104 0.000000 -0.000000 0.000009 0.002770 -0.048305 27 C 0.000202 -0.000000 -0.000000 0.000045 -0.000571 -0.076924 28 H -0.000013 0.000000 -0.000000 0.000196 0.001524 0.004842 29 H -0.000004 -0.000000 -0.000000 0.000002 0.000007 0.004464 30 H 0.000006 -0.000000 -0.000000 0.000035 -0.000304 0.006481 31 H 0.000242 -0.000000 -0.000000 0.000002 -0.003770 -0.054551 32 Br 0.000043 0.000089 0.012557 -0.000058 0.001828 -0.000049 25 26 27 28 29 30 1 C -0.000168 0.000002 0.000021 -0.000054 -0.000000 0.000000 2 H 0.000003 -0.000000 -0.000000 -0.000002 0.000000 0.000001 3 C 0.000063 0.000006 0.000003 0.000003 -0.000000 -0.000013 4 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 5 H -0.000118 -0.000033 -0.000023 -0.000007 0.000000 0.000050 6 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 C -0.000037 -0.000001 -0.000000 0.000000 0.000000 0.000000 8 C -0.000174 -0.000002 -0.000005 0.000010 0.000000 0.000000 9 C 0.008430 -0.000511 -0.000387 -0.000339 0.000009 0.000084 10 H -0.000206 -0.000000 0.000029 0.000109 -0.000001 0.000003 11 C -0.000336 0.000008 -0.000012 0.000001 0.000000 0.000000 12 H 0.000004 -0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H 0.001342 0.000008 0.000071 -0.000001 -0.000003 -0.000002 14 H -0.000001 -0.000001 0.000000 -0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 16 C -0.000032 0.000200 -0.000021 0.000001 0.000000 -0.000001 17 H -0.000004 -0.000004 0.000000 -0.000000 0.000000 0.000000 18 H 0.000005 -0.000003 0.000000 -0.000000 -0.000000 -0.000000 19 H 0.000739 -0.001104 0.000202 -0.000013 -0.000004 0.000006 20 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 22 H -0.000137 0.000009 0.000045 0.000196 0.000002 0.000035 23 H -0.012190 0.002770 -0.000571 0.001524 0.000007 -0.000304 24 O 0.332678 -0.048305 -0.076924 0.004842 0.004464 0.006481 25 C 4.725735 0.322392 0.324488 -0.029057 -0.011950 -0.028860 26 H 0.322392 0.864877 -0.074489 0.008350 0.005495 -0.009773 27 C 0.324488 -0.074489 5.349067 0.356541 0.289513 0.351148 28 H -0.029057 0.008350 0.356541 0.621838 -0.028758 -0.038695 29 H -0.011950 0.005495 0.289513 -0.028758 0.667777 -0.028968 30 H -0.028860 -0.009773 0.351148 -0.038695 -0.028968 0.628771 31 H 0.320266 -0.088482 -0.074812 -0.009698 0.005792 0.009175 32 Br 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 1 C -0.000014 -0.010546 2 H 0.000001 0.014650 3 C -0.000009 -0.000297 4 H 0.000000 -0.000015 5 H 0.000030 0.000043 6 C -0.000000 -0.011319 7 C 0.000010 -0.044143 8 C 0.000071 0.167557 9 C 0.001032 -0.049259 10 H 0.000081 -0.003352 11 C 0.000406 -0.051271 12 H -0.000002 0.000517 13 H -0.001423 0.004334 14 H 0.000026 -0.001436 15 H 0.000000 -0.001078 16 C -0.000077 0.003966 17 H 0.000008 0.000010 18 H -0.000000 -0.000089 19 H 0.000242 0.000043 20 H -0.000000 0.000089 21 H -0.000000 0.012557 22 H 0.000002 -0.000058 23 H -0.003770 0.001828 24 O -0.054551 -0.000049 25 C 0.320266 0.000002 26 H -0.088482 -0.000000 27 C -0.074812 0.000000 28 H -0.009698 -0.000000 29 H 0.005792 -0.000000 30 H 0.009175 0.000000 31 H 0.881803 0.000001 32 Br 0.000001 35.368438 Mulliken charges: 1 1 C -0.246964 2 H 0.114244 3 C -0.259309 4 H 0.114310 5 H 0.133714 6 C -0.267290 7 C -0.070245 8 C 0.105583 9 C -0.334789 10 H 0.096735 11 C -0.456438 12 H 0.145229 13 H 0.169653 14 H 0.152066 15 H 0.126220 16 C -0.491592 17 H 0.137095 18 H 0.132236 19 H 0.184647 20 H 0.119594 21 H 0.131022 22 H 0.109855 23 H 0.287023 24 O -0.687899 25 C 0.047127 26 H 0.018592 27 C -0.443884 28 H 0.113211 29 H 0.096626 30 H 0.110860 31 H 0.013892 32 Br -0.401122 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022865 3 C -0.011286 6 C -0.016674 7 C 0.055975 8 C 0.105583 9 C 0.048968 11 C 0.010509 16 C -0.037613 24 O -0.687899 25 C 0.079611 27 C -0.123188 32 Br -0.401122 APT charges: 1 1 C 0.240635 2 H -0.086355 3 C 0.146783 4 H -0.097732 5 H -0.029247 6 C 0.131727 7 C 0.046431 8 C 1.225716 9 C -0.673580 10 H -0.029217 11 C -0.048010 12 H -0.031406 13 H 0.014361 14 H -0.012781 15 H -0.084497 16 C 0.044186 17 H -0.043906 18 H -0.064611 19 H 0.086993 20 H -0.087984 21 H -0.044610 22 H -0.090450 23 H 0.892174 24 O -1.681240 25 C 1.228037 26 H -0.396778 27 C 0.040942 28 H -0.069218 29 H -0.117724 30 H -0.071110 31 H -0.304815 32 Br -1.032711 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063830 3 C 0.019804 6 C -0.000868 7 C -0.038067 8 C 1.225716 9 C 0.189376 11 C -0.077837 16 C 0.022663 24 O -1.681240 25 C 0.526444 27 C -0.217110 32 Br -1.032711 Electronic spatial extent (au): = 3785.2702 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2342 Y= 1.5805 Z= 0.7307 Tot= 5.5163 Quadrupole moment (field-independent basis, Debye-Ang): XX= -141.1554 YY= -96.2660 ZZ= -95.3996 XY= 3.1307 XZ= 3.9088 YZ= -0.7002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2150 YY= 14.6743 ZZ= 15.5407 XY= 3.1307 XZ= 3.9088 YZ= -0.7002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 174.0186 YYY= -22.2801 ZZZ= -3.9210 XYY= 28.3524 XXY= 12.8349 XXZ= -5.5458 XZZ= 34.6903 YZZ= -8.1394 YYZ= -1.5853 XYZ= 0.9475 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3682.7619 YYYY= -974.5584 ZZZZ= -802.3840 XXXY= -110.3039 XXXZ= -13.7245 YYYX= -80.2866 YYYZ= 12.0359 ZZZX= -17.2034 ZZZY= 3.3460 XXYY= -715.4147 XXZZ= -681.8899 YYZZ= -299.8023 XXYZ= -6.3343 YYXZ= -5.3037 ZZXY= -29.8811 N-N= 1.082820803632D+03 E-N=-9.405527503093D+03 KE= 3.019715675592D+03 Exact polarizability: 249.309 -6.491 165.512 -10.476 1.408 163.710 Approx polarizability: 269.586 -12.450 179.230 -15.522 3.544 176.657 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 -0.001984919 0.003062616 -0.003504499 2 1 0.000488026 -0.000642821 0.001610614 3 6 -0.000422404 -0.000271490 0.000038244 4 1 0.000510315 -0.000036973 0.000604635 5 1 -0.000835985 0.000818999 0.000592759 6 6 -0.000205285 -0.000181974 -0.000218653 7 6 -0.001821595 -0.000362679 0.004713114 8 6 -0.008283188 -0.017276745 -0.010492353 9 6 0.009047051 0.013802087 -0.010996087 10 1 -0.001039434 0.000258089 -0.001498124 11 6 0.000655087 0.000588624 0.004915181 12 1 -0.000306126 0.000581814 -0.000598209 13 1 0.000342731 0.001558967 0.001177953 14 1 0.000006659 0.000060554 -0.000574010 15 1 0.000582878 0.000356266 -0.000587995 16 6 -0.000045989 0.002180644 -0.000958171 17 1 0.000376075 0.000148335 -0.000157778 18 1 -0.000474159 -0.000361897 -0.000525836 19 1 -0.000128058 -0.001311957 0.002278843 20 1 0.000332854 0.000118361 -0.000042350 21 1 -0.000358591 0.000322614 0.000014154 22 1 0.000113212 -0.000286128 -0.000453114 23 1 -0.002672682 -0.002352251 0.032022923 24 8 0.012732369 -0.002906534 -0.014420873 25 6 -0.014058998 0.001202283 -0.007409869 26 1 0.001021806 -0.000002809 0.004744929 27 6 0.001484795 0.000124461 0.001597468 28 1 -0.000302944 -0.000356846 -0.001170403 29 1 0.000909223 0.000686752 0.000534161 30 1 -0.000248510 -0.000157821 -0.000185920 31 1 0.002366221 -0.001138407 0.000244589 32 35 0.002219564 0.001775866 -0.001295320 ------------------------------------------------------------------- Cartesian Forces: Max 0.032022923 RMS 0.005298365 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016015178 RMS 0.002379474 Search for a saddle point. Step number 1 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02096 -0.00706 -0.00052 0.00283 0.00353 Eigenvalues --- 0.00417 0.00479 0.00512 0.00579 0.01087 Eigenvalues --- 0.01557 0.01843 0.02173 0.02897 0.03154 Eigenvalues --- 0.03608 0.03872 0.04012 0.04119 0.04310 Eigenvalues --- 0.04345 0.04463 0.04511 0.04671 0.04727 Eigenvalues --- 0.04783 0.04919 0.05052 0.05351 0.05548 Eigenvalues --- 0.05613 0.05974 0.06182 0.06471 0.06485 Eigenvalues --- 0.06757 0.07129 0.07304 0.07523 0.07821 Eigenvalues --- 0.08094 0.08622 0.10142 0.10812 0.11495 Eigenvalues --- 0.12131 0.12161 0.12482 0.12747 0.13005 Eigenvalues --- 0.14370 0.14731 0.15233 0.16020 0.16205 Eigenvalues --- 0.16524 0.17544 0.18555 0.19243 0.21206 Eigenvalues --- 0.23377 0.23840 0.24251 0.24339 0.24785 Eigenvalues --- 0.24941 0.26467 0.26810 0.27391 0.27987 Eigenvalues --- 0.29216 0.30887 0.32357 0.32664 0.32735 Eigenvalues --- 0.32811 0.32861 0.32975 0.33119 0.33356 Eigenvalues --- 0.33371 0.33530 0.33644 0.33658 0.33737 Eigenvalues --- 0.33934 0.34095 0.34331 0.34760 0.45434 Eigenvectors required to have negative eigenvalues: R25 A49 R16 R18 R14 1 -0.58515 -0.54289 0.35848 0.34458 -0.12865 A62 D59 D73 D57 A36 1 0.11721 0.06997 -0.05481 -0.05368 -0.05248 RFO step: Lambda0=2.173071760D-03 Lambda=-1.35325249D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.14841158 RMS(Int)= 0.00634691 Iteration 2 RMS(Cart)= 0.01125723 RMS(Int)= 0.00053807 Iteration 3 RMS(Cart)= 0.00011963 RMS(Int)= 0.00053654 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00053654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07689 0.00160 0.00000 0.00151 0.00151 2.07840 R2 2.90025 -0.00149 0.00000 -0.00259 -0.00280 2.89745 R3 2.89747 -0.00271 0.00000 -0.00511 -0.00529 2.89218 R4 2.07515 0.00033 0.00000 -0.00071 -0.00071 2.07444 R5 2.07516 0.00051 0.00000 0.00062 0.00062 2.07578 R6 2.07539 -0.00065 0.00000 -0.00179 -0.00179 2.07360 R7 2.90157 -0.00162 0.00000 -0.00073 -0.00051 2.90106 R8 2.91950 -0.00132 0.00000 -0.00137 -0.00117 2.91833 R9 2.07458 0.00034 0.00000 0.00038 0.00038 2.07496 R10 2.07413 -0.00000 0.00000 -0.00013 -0.00013 2.07401 R11 2.92415 -0.00216 0.00000 -0.00724 -0.00707 2.91708 R12 2.07339 0.00025 0.00000 -0.00031 -0.00031 2.07308 R13 2.92492 -0.00059 0.00000 0.00363 0.00363 2.92855 R14 2.87338 -0.01234 0.00000 -0.04771 -0.04792 2.82546 R15 2.87636 -0.00023 0.00000 -0.00124 -0.00124 2.87512 R16 4.15740 -0.00104 0.00000 0.08589 0.08589 4.24329 R17 2.07402 0.00038 0.00000 -0.00004 -0.00004 2.07398 R18 2.34326 -0.01573 0.00000 -0.01492 -0.01482 2.32844 R19 2.06883 0.00030 0.00000 -0.00041 -0.00041 2.06841 R20 2.07460 -0.00150 0.00000 -0.00302 -0.00302 2.07158 R21 2.06759 -0.00023 0.00000 -0.00090 -0.00090 2.06669 R22 2.07097 0.00009 0.00000 0.00009 0.00009 2.07105 R23 2.07401 -0.00031 0.00000 -0.00018 -0.00018 2.07383 R24 2.07055 -0.00037 0.00000 0.00169 0.00169 2.07224 R25 2.75333 0.01602 0.00000 0.03766 0.03757 2.79090 R26 2.55359 0.00758 0.00000 0.01520 0.01520 2.56878 R27 2.14162 -0.00416 0.00000 -0.01087 -0.01087 2.13075 R28 2.93294 -0.00126 0.00000 -0.00615 -0.00615 2.92680 R29 2.13870 -0.00238 0.00000 -0.00851 -0.00851 2.13019 R30 2.07901 -0.00090 0.00000 -0.00111 -0.00111 2.07790 R31 2.08224 -0.00105 0.00000 -0.00119 -0.00119 2.08105 R32 2.07648 -0.00003 0.00000 -0.00050 -0.00050 2.07599 A1 1.90869 -0.00032 0.00000 0.00906 0.00914 1.91783 A2 1.91670 0.00063 0.00000 0.00826 0.00827 1.92497 A3 1.86451 -0.00002 0.00000 0.00222 0.00217 1.86669 A4 1.93787 -0.00024 0.00000 -0.01343 -0.01376 1.92411 A5 1.92663 -0.00013 0.00000 -0.00530 -0.00522 1.92141 A6 1.90801 0.00010 0.00000 -0.00008 0.00001 1.90802 A7 1.93008 0.00059 0.00000 0.00370 0.00369 1.93377 A8 1.90532 -0.00026 0.00000 -0.02024 -0.02021 1.88511 A9 1.92628 -0.00065 0.00000 0.00046 0.00044 1.92672 A10 1.86098 0.00034 0.00000 0.01219 0.01218 1.87316 A11 1.91751 0.00009 0.00000 0.00020 0.00029 1.91780 A12 1.92264 -0.00006 0.00000 0.00391 0.00374 1.92638 A13 1.97335 -0.00198 0.00000 -0.00395 -0.00414 1.96921 A14 1.92963 0.00054 0.00000 0.00326 0.00318 1.93281 A15 1.89813 0.00083 0.00000 0.00029 0.00048 1.89860 A16 1.89874 0.00069 0.00000 0.00024 0.00029 1.89904 A17 1.89760 0.00023 0.00000 -0.00090 -0.00083 1.89677 A18 1.86291 -0.00023 0.00000 0.00129 0.00126 1.86417 A19 1.94797 0.00093 0.00000 0.00078 0.00104 1.94901 A20 1.87990 -0.00054 0.00000 0.00379 0.00393 1.88383 A21 1.95031 0.00046 0.00000 -0.00295 -0.00333 1.94698 A22 1.86967 0.00059 0.00000 0.00382 0.00365 1.87332 A23 1.94199 -0.00187 0.00000 -0.00613 -0.00609 1.93590 A24 1.86924 0.00046 0.00000 0.00141 0.00149 1.87073 A25 1.99462 0.00046 0.00000 0.00840 0.00757 2.00219 A26 1.99316 -0.00043 0.00000 0.00221 0.00107 1.99423 A27 1.83743 -0.00175 0.00000 -0.01842 -0.01851 1.81891 A28 1.94151 0.00165 0.00000 0.03907 0.03910 1.98061 A29 1.86834 0.00161 0.00000 -0.00097 -0.00054 1.86780 A30 1.81101 -0.00187 0.00000 -0.04033 -0.04035 1.77067 A31 1.99908 0.00182 0.00000 0.00840 0.00936 2.00844 A32 1.93161 -0.00017 0.00000 0.01081 0.01122 1.94284 A33 1.92104 -0.00288 0.00000 -0.09415 -0.09324 1.82779 A34 1.90879 -0.00068 0.00000 0.01129 0.00937 1.91816 A35 1.82714 0.00162 0.00000 0.04672 0.04562 1.87276 A36 1.86935 0.00028 0.00000 0.01874 0.01739 1.88674 A37 1.95802 0.00073 0.00000 -0.00639 -0.00636 1.95166 A38 1.87374 0.00120 0.00000 0.02848 0.02842 1.90217 A39 1.93376 0.00024 0.00000 0.00233 0.00224 1.93600 A40 1.91269 -0.00125 0.00000 -0.01958 -0.01952 1.89318 A41 1.89612 -0.00042 0.00000 -0.00096 -0.00096 1.89516 A42 1.88822 -0.00055 0.00000 -0.00405 -0.00422 1.88400 A43 1.92956 0.00106 0.00000 0.00466 0.00467 1.93423 A44 1.89943 0.00129 0.00000 -0.00056 -0.00059 1.89884 A45 1.97773 -0.00396 0.00000 -0.00895 -0.00897 1.96875 A46 1.87033 -0.00042 0.00000 -0.00016 -0.00016 1.87017 A47 1.87145 0.00153 0.00000 0.01199 0.01200 1.88345 A48 1.91232 0.00065 0.00000 -0.00654 -0.00659 1.90572 A49 2.35682 -0.00803 0.00000 -0.19030 -0.19030 2.16652 A50 1.99366 -0.00230 0.00000 -0.01427 -0.01427 1.97939 A51 1.98454 0.00072 0.00000 -0.00217 -0.00217 1.98237 A52 2.00115 -0.00059 0.00000 -0.00437 -0.00437 1.99678 A53 1.84283 0.00109 0.00000 0.00692 0.00688 1.84971 A54 1.78860 0.00028 0.00000 0.00765 0.00756 1.79616 A55 1.83275 0.00108 0.00000 0.00937 0.00935 1.84210 A56 1.91299 0.00125 0.00000 0.00484 0.00484 1.91782 A57 1.97575 -0.00144 0.00000 -0.00475 -0.00475 1.97100 A58 1.91771 0.00052 0.00000 0.00028 0.00027 1.91798 A59 1.89166 -0.00019 0.00000 -0.00127 -0.00126 1.89040 A60 1.87111 -0.00033 0.00000 0.00154 0.00153 1.87264 A61 1.89152 0.00021 0.00000 -0.00039 -0.00039 1.89113 A62 3.00795 -0.00118 0.00000 -0.13427 -0.13279 2.87516 A63 3.02087 0.00694 0.00000 -0.06627 -0.06563 2.95524 D1 0.98949 -0.00051 0.00000 0.00491 0.00495 0.99444 D2 3.03167 0.00008 0.00000 0.00976 0.00977 3.04144 D3 -1.13594 -0.00058 0.00000 0.00186 0.00180 -1.13414 D4 3.10727 -0.00010 0.00000 0.01258 0.01240 3.11967 D5 -1.13373 0.00050 0.00000 0.01744 0.01721 -1.11652 D6 0.98184 -0.00016 0.00000 0.00954 0.00925 0.99109 D7 -1.05701 -0.00022 0.00000 -0.00011 -0.00009 -1.05710 D8 0.98518 0.00038 0.00000 0.00475 0.00472 0.98990 D9 3.10075 -0.00029 0.00000 -0.00316 -0.00324 3.09751 D10 1.20809 -0.00044 0.00000 -0.00389 -0.00425 1.20384 D11 -0.95937 -0.00078 0.00000 -0.03419 -0.03374 -0.99311 D12 -3.02234 0.00078 0.00000 -0.00524 -0.00544 -3.02777 D13 -0.90499 -0.00029 0.00000 -0.01199 -0.01216 -0.91715 D14 -3.07245 -0.00063 0.00000 -0.04229 -0.04165 -3.11410 D15 1.14776 0.00092 0.00000 -0.01334 -0.01335 1.13442 D16 -3.03478 -0.00004 0.00000 0.00350 0.00320 -3.03158 D17 1.08095 -0.00038 0.00000 -0.02680 -0.02629 1.05466 D18 -0.98202 0.00117 0.00000 0.00215 0.00201 -0.98001 D19 -1.00032 0.00051 0.00000 -0.00029 -0.00036 -1.00068 D20 -3.13398 0.00062 0.00000 -0.00021 -0.00013 -3.13411 D21 1.10921 0.00010 0.00000 -0.00380 -0.00376 1.10545 D22 -3.13317 0.00014 0.00000 -0.00538 -0.00548 -3.13865 D23 1.01636 0.00026 0.00000 -0.00530 -0.00526 1.01110 D24 -1.02363 -0.00027 0.00000 -0.00889 -0.00889 -1.03252 D25 1.10491 -0.00029 0.00000 -0.02269 -0.02282 1.08209 D26 -1.02875 -0.00017 0.00000 -0.02261 -0.02260 -1.05134 D27 -3.06873 -0.00070 0.00000 -0.02620 -0.02623 -3.09496 D28 0.89193 -0.00062 0.00000 -0.01909 -0.01887 0.87306 D29 2.93956 0.00029 0.00000 -0.01169 -0.01142 2.92814 D30 -1.29519 0.00078 0.00000 -0.00932 -0.00910 -1.30428 D31 3.04277 -0.00078 0.00000 -0.01743 -0.01741 3.02535 D32 -1.19279 0.00014 0.00000 -0.01003 -0.00996 -1.20275 D33 0.85565 0.00063 0.00000 -0.00766 -0.00764 0.84801 D34 -1.21790 -0.00055 0.00000 -0.01626 -0.01622 -1.23412 D35 0.82973 0.00037 0.00000 -0.00886 -0.00876 0.82096 D36 2.87816 0.00086 0.00000 -0.00649 -0.00644 2.87172 D37 -0.78797 0.00017 0.00000 0.01439 0.01471 -0.77326 D38 -3.05130 -0.00227 0.00000 -0.05269 -0.05227 -3.10358 D39 1.25704 0.00125 0.00000 0.00580 0.00610 1.26314 D40 -2.84177 -0.00005 0.00000 0.00704 0.00712 -2.83465 D41 1.17808 -0.00249 0.00000 -0.06005 -0.05986 1.11823 D42 -0.79676 0.00102 0.00000 -0.00155 -0.00149 -0.79824 D43 1.40376 0.00006 0.00000 0.00640 0.00649 1.41025 D44 -0.85958 -0.00238 0.00000 -0.06068 -0.06049 -0.92007 D45 -2.83442 0.00113 0.00000 -0.00219 -0.00212 -2.83654 D46 -2.86467 -0.00018 0.00000 -0.01698 -0.01693 -2.88160 D47 -0.81495 0.00070 0.00000 -0.01481 -0.01477 -0.82972 D48 1.31715 -0.00020 0.00000 -0.02962 -0.02955 1.28761 D49 1.22809 -0.00033 0.00000 -0.01106 -0.01116 1.21693 D50 -3.00537 0.00055 0.00000 -0.00889 -0.00900 -3.01437 D51 -0.87327 -0.00034 0.00000 -0.02370 -0.02378 -0.89705 D52 -0.80983 -0.00030 0.00000 -0.01317 -0.01313 -0.82296 D53 1.23989 0.00058 0.00000 -0.01100 -0.01097 1.22893 D54 -2.91119 -0.00032 0.00000 -0.02581 -0.02574 -2.93694 D55 0.81351 -0.00042 0.00000 0.00268 0.00258 0.81609 D56 2.99305 0.00016 0.00000 0.03236 0.03265 3.02570 D57 -1.29201 0.00100 0.00000 0.08261 0.08206 -1.20995 D58 3.10225 0.00094 0.00000 0.05014 0.05045 -3.13048 D59 -1.00139 0.00152 0.00000 0.07983 0.08052 -0.92087 D60 0.99674 0.00236 0.00000 0.13007 0.12994 1.12667 D61 -1.21366 0.00043 0.00000 0.02129 0.02152 -1.19213 D62 0.96588 0.00101 0.00000 0.05098 0.05159 1.01748 D63 2.96401 0.00185 0.00000 0.10123 0.10101 3.06502 D64 -0.81872 0.00170 0.00000 0.01211 0.01211 -0.80661 D65 1.28358 0.00138 0.00000 0.00276 0.00269 1.28627 D66 -2.94120 0.00156 0.00000 0.01614 0.01618 -2.92502 D67 -3.10822 -0.00012 0.00000 -0.03848 -0.03877 3.13620 D68 -1.00591 -0.00044 0.00000 -0.04783 -0.04820 -1.05411 D69 1.05249 -0.00025 0.00000 -0.03445 -0.03471 1.01779 D70 1.17178 -0.00172 0.00000 -0.03307 -0.03273 1.13905 D71 -3.00910 -0.00204 0.00000 -0.04242 -0.04216 -3.05126 D72 -0.95070 -0.00185 0.00000 -0.02904 -0.02867 -0.97937 D73 2.16743 0.00008 0.00000 0.01501 0.01629 2.18372 D74 -1.97435 0.00013 0.00000 -0.03148 -0.03608 -2.01044 D75 0.10217 -0.00003 0.00000 0.06559 0.06892 0.17109 D76 2.81167 -0.00088 0.00000 -0.09908 -0.09909 2.71258 D77 -1.35458 -0.00064 0.00000 -0.10269 -0.10267 -1.45725 D78 0.75462 0.00093 0.00000 -0.09519 -0.09520 0.65942 D79 1.03769 0.00108 0.00000 0.00739 0.00740 1.04508 D80 -3.13143 0.00076 0.00000 0.00602 0.00602 -3.12541 D81 -1.01415 0.00042 0.00000 0.00248 0.00248 -1.01167 D82 -3.04638 -0.00057 0.00000 -0.00713 -0.00715 -3.05354 D83 -0.93232 -0.00089 0.00000 -0.00849 -0.00852 -0.94084 D84 1.18497 -0.00122 0.00000 -0.01204 -0.01207 1.17290 D85 -1.16350 0.00056 0.00000 0.00744 0.00747 -1.15603 D86 0.95057 0.00024 0.00000 0.00607 0.00609 0.95666 D87 3.06785 -0.00009 0.00000 0.00253 0.00255 3.07041 Item Value Threshold Converged? Maximum Force 0.016015 0.000450 NO RMS Force 0.002379 0.000300 NO Maximum Displacement 0.546166 0.001800 NO RMS Displacement 0.145612 0.001200 NO Predicted change in Energy=-4.968004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121787 0.042265 -0.122136 2 1 0 -0.116246 -0.017719 0.976058 3 6 0 1.315866 0.004118 -0.653740 4 1 0 1.834281 -0.901873 -0.311638 5 1 0 1.271421 -0.038835 -1.749298 6 6 0 2.087744 1.250646 -0.198623 7 6 0 1.413629 2.567607 -0.641434 8 6 0 -0.086564 2.590171 -0.278428 9 6 0 -0.821934 1.323798 -0.580194 10 1 0 -1.844490 1.382521 -0.185937 11 6 0 -0.821540 3.841541 -0.735250 12 1 0 -0.262502 4.751758 -0.496428 13 1 0 -0.962866 3.795662 -1.821365 14 1 0 -1.808878 3.906577 -0.269427 15 1 0 1.893537 3.391716 -0.099215 16 6 0 1.620925 2.832687 -2.154181 17 1 0 1.377921 3.871621 -2.404542 18 1 0 2.680006 2.680230 -2.397988 19 1 0 1.007721 2.180768 -2.787799 20 1 0 3.116262 1.232901 -0.582664 21 1 0 2.157739 1.242610 0.896632 22 1 0 -0.682088 -0.828180 -0.487428 23 1 0 -0.889581 1.222609 -1.806327 24 8 0 -0.765723 0.682784 -3.175425 25 6 0 -1.793407 0.609110 -4.062129 26 1 0 -1.456687 0.596767 -5.138151 27 6 0 -2.681181 -0.646669 -3.878724 28 1 0 -3.119737 -0.650596 -2.870394 29 1 0 -3.500323 -0.703906 -4.612526 30 1 0 -2.069035 -1.554079 -3.972152 31 1 0 -2.500553 1.486361 -4.029519 32 35 0 -0.110386 2.848382 1.952000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099844 0.000000 3 C 1.533266 2.169715 0.000000 4 H 2.180255 2.498889 1.098457 0.000000 5 H 2.143657 3.058370 1.097300 1.768760 0.000000 6 C 2.519536 2.801106 1.535174 2.170335 2.175715 7 C 3.000754 3.411848 2.565382 3.510414 2.835687 8 C 2.552938 2.894081 2.965694 3.985615 3.304430 9 C 1.530474 2.172460 2.513395 3.475804 2.757844 10 H 2.183589 2.509528 3.479466 4.332161 3.764738 11 C 3.911529 4.280175 4.393287 5.452781 4.523947 12 H 4.726438 4.993747 5.005605 6.032760 5.183858 13 H 4.205090 4.804603 4.575126 5.671874 4.438536 14 H 4.219109 4.451554 5.014072 6.032876 5.219630 15 H 3.909076 4.101181 3.480951 4.299249 3.857263 16 C 3.866873 4.576130 3.216394 4.169824 2.920911 17 H 4.703453 5.365441 4.245791 5.232090 3.966403 18 H 4.470840 5.146080 3.473450 4.230789 3.130211 19 H 3.599270 4.501473 3.063816 4.039462 2.464682 20 H 3.480612 3.800364 2.180914 2.504833 2.526219 21 H 2.770371 2.601105 2.155520 2.482610 3.070603 22 H 1.097748 1.766017 2.170760 2.523578 2.455927 23 H 2.195272 3.142948 2.770771 3.763901 2.502883 24 O 3.185513 4.259968 3.339535 4.180004 2.589310 25 C 4.317311 5.346878 4.653032 5.432253 3.893866 26 H 5.220138 6.289509 5.305490 6.030889 4.396691 27 C 4.597508 5.526606 5.176913 5.760089 4.530671 28 H 4.125613 4.921045 5.001677 5.581458 4.573114 29 H 5.668764 6.569254 6.274468 6.855277 5.604457 30 H 4.600295 5.537018 4.989728 5.390789 4.289020 31 H 4.797039 5.744821 5.306409 6.190079 4.664055 32 Br 3.489478 3.027710 4.112653 4.792724 4.893364 6 7 8 9 10 6 C 0.000000 7 C 1.544312 0.000000 8 C 2.555056 1.543651 0.000000 9 C 2.935502 2.559013 1.495170 0.000000 10 H 3.934465 3.496747 2.134778 1.097501 0.000000 11 C 3.932511 2.574430 1.521448 2.522513 2.719366 12 H 4.227307 2.756983 2.179664 3.474318 3.735083 13 H 4.291459 2.923711 2.145174 2.769563 3.045510 14 H 4.716211 3.509385 2.167804 2.782334 2.525688 15 H 2.152156 1.097028 2.143686 3.446942 4.244671 16 C 2.558316 1.549723 2.548094 3.274406 4.240998 17 H 3.498491 2.193234 2.882220 3.828709 4.636999 18 H 2.689181 2.168381 3.486338 4.172273 5.200796 19 H 2.955573 2.218398 2.768035 2.992583 3.942333 20 H 1.098022 2.164221 3.491824 3.939245 4.978839 21 H 1.097519 2.162166 2.869422 3.326568 4.148417 22 H 3.475182 3.993384 3.476127 2.158511 2.515805 23 H 3.383779 2.910459 2.202168 1.232159 1.887614 24 O 4.162461 3.837087 3.534399 2.673813 3.254290 25 C 5.513762 5.081529 4.599382 3.684889 3.952928 26 H 6.114694 5.687124 5.428426 4.659018 5.029137 27 C 6.315504 6.130178 5.492842 4.268470 4.295851 28 H 6.153936 5.989699 5.140136 3.797781 3.600851 29 H 7.384396 7.114723 6.425660 5.248338 5.166202 30 H 6.275732 6.341208 5.894795 4.619828 4.796818 31 H 5.981955 5.288575 4.595261 3.839535 3.900554 32 Br 3.465503 3.021151 2.245450 3.040175 3.118756 11 12 13 14 15 11 C 0.000000 12 H 1.094556 0.000000 13 H 1.096231 1.777663 0.000000 14 H 1.093644 1.776833 1.771030 0.000000 15 H 2.824629 2.579923 3.359764 3.741916 0.000000 16 C 2.999464 3.158840 2.777420 4.058212 2.147025 17 H 2.761353 2.665807 2.413535 3.836095 2.410540 18 H 4.046501 4.070075 3.853207 5.117107 2.531621 19 H 3.212059 3.670672 2.724902 4.153775 3.078888 20 H 4.725947 4.879123 4.974074 5.612813 2.527699 21 H 4.277100 4.484674 4.862485 4.918380 2.383310 22 H 4.678371 5.595698 4.820595 4.871869 4.959040 23 H 2.830308 3.816275 2.574141 3.226586 3.919822 24 O 3.991906 4.897632 3.400346 4.463837 4.886004 25 C 4.739331 5.676215 3.983082 5.025746 6.086143 26 H 5.506134 6.343155 4.634422 5.897742 6.665330 27 C 5.786512 6.814172 5.188414 5.875372 7.177833 28 H 5.479036 6.556289 5.051907 5.408439 7.010894 29 H 6.547536 7.562408 5.871574 6.555918 8.138662 30 H 6.414553 7.423462 5.871050 6.602774 7.427147 31 H 4.383852 5.306073 3.545885 4.524838 6.195619 32 Br 2.951850 3.104961 3.982756 2.989881 2.918630 16 17 18 19 20 16 C 0.000000 17 H 1.095954 0.000000 18 H 1.097423 1.764902 0.000000 19 H 1.096581 1.772828 1.788282 0.000000 20 H 2.695369 3.647453 2.362305 3.194842 0.000000 21 H 3.481950 4.291569 3.632359 3.972117 1.762719 22 H 4.635071 5.477873 5.221384 4.147400 4.322567 23 H 3.002665 3.537894 3.900856 2.341177 4.188584 24 O 3.370624 3.918948 4.057985 2.353574 4.700514 25 C 4.499136 4.842406 5.202915 3.455480 6.049846 26 H 4.834782 5.121747 5.381593 3.755865 6.486061 27 C 5.795523 6.250158 6.480985 4.774151 6.928718 28 H 5.926221 6.395029 6.704818 5.005931 6.904270 29 H 6.691646 7.043288 7.386001 5.654505 7.985624 30 H 6.013696 6.616429 6.554445 4.981787 6.792877 31 H 4.723988 4.834519 5.561061 3.785769 6.594972 32 Br 4.456277 4.716093 5.170779 4.915441 4.409712 21 22 23 24 25 21 H 0.000000 22 H 3.777355 0.000000 23 H 4.073395 2.447097 0.000000 24 O 5.043974 3.084693 1.476882 0.000000 25 C 6.371984 4.009902 2.506377 1.359341 0.000000 26 H 7.063978 4.925414 3.437199 2.082577 1.127544 27 C 7.056100 3.940838 3.316453 2.435376 1.548794 28 H 6.754736 3.413531 3.100762 2.722559 2.183172 29 H 8.133474 4.997432 4.289777 3.386179 2.222726 30 H 7.027954 3.820190 3.713745 2.708681 2.182534 31 H 6.784250 4.605466 2.758147 2.094003 1.127248 32 Br 2.972658 4.449130 4.168369 5.604441 6.634504 26 27 28 29 30 26 H 0.000000 27 C 2.152133 0.000000 28 H 3.076421 1.099579 0.000000 29 H 2.478805 1.101242 1.784015 0.000000 30 H 2.522035 1.098565 1.770347 1.783664 0.000000 31 H 1.763547 2.145969 2.508693 2.477237 3.071445 32 Br 7.559929 7.267854 6.674917 8.197769 7.636330 31 32 31 H 0.000000 32 Br 6.583811 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386174 0.099575 -1.749722 2 1 0 0.519415 -0.174270 -2.310591 3 6 0 -0.431051 1.617891 -1.540892 4 1 0 -0.389698 2.145371 -2.503526 5 1 0 -1.391380 1.867655 -1.072435 6 6 0 0.732875 2.069633 -0.647603 7 6 0 0.742267 1.364588 0.726341 8 6 0 0.619021 -0.167329 0.581767 9 6 0 -0.413024 -0.621617 -0.400088 10 1 0 -0.353449 -1.710000 -0.528072 11 6 0 0.569638 -0.918094 1.904158 12 1 0 1.338963 -0.568165 2.599674 13 1 0 -0.412451 -0.763011 2.365863 14 1 0 0.702993 -1.992375 1.748612 15 1 0 1.707313 1.571081 1.205420 16 6 0 -0.361294 1.922797 1.660257 17 1 0 -0.185171 1.616765 2.697773 18 1 0 -0.324131 3.019312 1.635496 19 1 0 -1.366767 1.589720 1.376402 20 1 0 0.701838 3.155552 -0.488017 21 1 0 1.677896 1.851203 -1.161188 22 1 0 -1.245432 -0.223818 -2.351504 23 1 0 -1.516573 -0.352080 0.077140 24 8 0 -2.879051 0.196675 0.231093 25 6 0 -3.964919 -0.543893 0.577875 26 1 0 -4.783154 0.060999 1.063624 27 6 0 -4.625971 -1.272151 -0.618541 28 1 0 -3.902212 -1.954501 -1.087206 29 1 0 -5.513736 -1.855569 -0.328315 30 1 0 -4.926730 -0.540995 -1.381299 31 1 0 -3.756948 -1.345909 1.342209 32 35 0 2.616103 -0.807965 -0.220289 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9700240 0.3386052 0.3243082 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1084.9936903838 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.37D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.994987 0.097465 -0.013683 -0.017717 Ang= 11.48 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= 14758572. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 171. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1461 160. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 171. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1741 346. Error on total polarization charges = 0.01167 SCF Done: E(RB3LYP) = -3040.12552331 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19775435D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262609. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 2.60D+02 1.18D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 2.42D+01 1.05D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 5.72D-01 8.78D-02. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 1.57D-03 3.57D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 1.84D-06 1.22D-04. 52 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 1.35D-09 3.51D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 8.36D-13 8.79D-08. 1 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 5.70D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 536 with 99 vectors. Isotropic polarizability for W= 0.000000 198.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000595207 0.000973407 -0.000262856 2 1 0.000342413 -0.000184845 0.001070923 3 6 0.000353644 -0.000560449 -0.000296450 4 1 0.000405484 -0.000089571 0.000464816 5 1 0.000005771 -0.000112784 0.000618478 6 6 -0.000354059 -0.000164907 0.000074636 7 6 -0.000753845 -0.000261276 0.003317275 8 6 -0.004457219 -0.009358858 -0.010170589 9 6 0.003822199 0.008152146 -0.006080345 10 1 -0.001071564 -0.000072409 -0.001766345 11 6 0.000036305 0.000605571 0.004567225 12 1 -0.000251291 0.000418327 0.000068990 13 1 0.000531924 -0.000108939 -0.000188850 14 1 -0.000095890 -0.000010555 -0.000400116 15 1 0.000413221 0.000282964 -0.000538990 16 6 -0.000332229 0.001591797 -0.000500311 17 1 0.000056794 0.000005359 -0.000141048 18 1 -0.000346327 -0.000145868 -0.000403493 19 1 0.000208633 -0.000928371 0.002115997 20 1 0.000226517 -0.000030151 -0.000071927 21 1 -0.000114182 0.000465030 0.000055780 22 1 -0.000127451 0.000341427 -0.000539049 23 1 -0.001759853 0.000334132 0.021295689 24 8 0.007201852 -0.002764127 -0.010809369 25 6 -0.008902810 0.000815356 -0.004991117 26 1 0.000749679 0.000151110 0.002790449 27 6 0.001121252 0.000086629 0.001026438 28 1 -0.000211167 -0.000125505 -0.000848466 29 1 0.000603822 0.000403072 0.000280350 30 1 -0.000282660 -0.000136176 -0.000095030 31 1 0.001633100 -0.000587004 0.000441651 32 35 0.001943141 0.001015465 -0.000084347 ------------------------------------------------------------------- Cartesian Forces: Max 0.021295689 RMS 0.003444379 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012307039 RMS 0.001627875 Search for a saddle point. Step number 2 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.02165 0.00089 0.00170 0.00314 0.00398 Eigenvalues --- 0.00405 0.00555 0.00643 0.01011 0.01562 Eigenvalues --- 0.01743 0.02054 0.02915 0.03172 0.03741 Eigenvalues --- 0.03981 0.04038 0.04147 0.04337 0.04472 Eigenvalues --- 0.04543 0.04586 0.04644 0.04697 0.04827 Eigenvalues --- 0.04935 0.04954 0.05423 0.05477 0.05845 Eigenvalues --- 0.06040 0.06140 0.06263 0.06570 0.07046 Eigenvalues --- 0.07111 0.07455 0.07533 0.07844 0.08182 Eigenvalues --- 0.08808 0.09479 0.10690 0.11005 0.12025 Eigenvalues --- 0.12079 0.12456 0.12593 0.12888 0.13869 Eigenvalues --- 0.14576 0.14877 0.15241 0.16113 0.16268 Eigenvalues --- 0.16909 0.17918 0.19139 0.20384 0.22643 Eigenvalues --- 0.23352 0.24164 0.24870 0.25307 0.25327 Eigenvalues --- 0.25373 0.26739 0.27578 0.27701 0.29002 Eigenvalues --- 0.29475 0.31710 0.32416 0.32720 0.32809 Eigenvalues --- 0.32844 0.32894 0.33021 0.33235 0.33417 Eigenvalues --- 0.33475 0.33575 0.33743 0.33807 0.33901 Eigenvalues --- 0.34022 0.34185 0.34328 0.34905 0.43846 Eigenvectors required to have negative eigenvalues: R25 R16 A49 R18 A62 1 -0.63646 0.42520 -0.40377 0.32374 0.14684 R14 D59 D74 D38 D41 1 -0.12919 0.09140 0.09093 -0.06222 -0.06221 RFO step: Lambda0=1.457934096D-03 Lambda=-7.08199378D-03. 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)= 0.11814269 RMS(Int)= 0.00772502 Iteration 2 RMS(Cart)= 0.02415008 RMS(Int)= 0.00025434 Iteration 3 RMS(Cart)= 0.00030718 RMS(Int)= 0.00018771 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07840 0.00108 0.00000 0.00115 0.00115 2.07956 R2 2.89745 0.00010 0.00000 0.00284 0.00262 2.90008 R3 2.89218 0.00015 0.00000 -0.00036 -0.00033 2.89185 R4 2.07444 -0.00003 0.00000 -0.00016 -0.00016 2.07428 R5 2.07578 0.00041 0.00000 -0.00000 -0.00000 2.07578 R6 2.07360 -0.00056 0.00000 -0.00043 -0.00043 2.07317 R7 2.90106 -0.00073 0.00000 0.00009 -0.00004 2.90102 R8 2.91833 -0.00043 0.00000 -0.00084 -0.00087 2.91745 R9 2.07496 0.00024 0.00000 0.00031 0.00031 2.07527 R10 2.07401 0.00005 0.00000 -0.00079 -0.00079 2.07322 R11 2.91708 -0.00140 0.00000 -0.01282 -0.01261 2.90447 R12 2.07308 0.00013 0.00000 -0.00121 -0.00121 2.07187 R13 2.92855 -0.00102 0.00000 0.00196 0.00196 2.93051 R14 2.82546 -0.00697 0.00000 -0.05033 -0.05018 2.77528 R15 2.87512 -0.00058 0.00000 -0.00698 -0.00698 2.86814 R16 4.24329 0.00001 0.00000 0.14035 0.14035 4.38364 R17 2.07398 0.00036 0.00000 -0.00009 -0.00009 2.07388 R18 2.32844 -0.00893 0.00000 -0.03001 -0.03000 2.29845 R19 2.06841 0.00023 0.00000 -0.00090 -0.00090 2.06751 R20 2.07158 0.00012 0.00000 0.00231 0.00231 2.07389 R21 2.06669 -0.00007 0.00000 -0.00084 -0.00084 2.06585 R22 2.07105 0.00003 0.00000 -0.00026 -0.00026 2.07079 R23 2.07383 -0.00023 0.00000 -0.00065 -0.00065 2.07318 R24 2.07224 -0.00079 0.00000 -0.00147 -0.00147 2.07076 R25 2.79090 0.01231 0.00000 0.05909 0.05908 2.84998 R26 2.56878 0.00486 0.00000 0.01631 0.01631 2.58510 R27 2.13075 -0.00244 0.00000 -0.01106 -0.01106 2.11969 R28 2.92680 -0.00085 0.00000 -0.00620 -0.00620 2.92059 R29 2.13019 -0.00147 0.00000 -0.00820 -0.00820 2.12199 R30 2.07790 -0.00070 0.00000 -0.00164 -0.00164 2.07627 R31 2.08105 -0.00066 0.00000 -0.00121 -0.00121 2.07984 R32 2.07599 -0.00003 0.00000 -0.00077 -0.00077 2.07521 A1 1.91783 -0.00034 0.00000 -0.00130 -0.00127 1.91657 A2 1.92497 -0.00011 0.00000 -0.00216 -0.00213 1.92283 A3 1.86669 0.00028 0.00000 0.00643 0.00642 1.87310 A4 1.92411 0.00063 0.00000 0.00153 0.00146 1.92557 A5 1.92141 -0.00018 0.00000 -0.00131 -0.00131 1.92011 A6 1.90802 -0.00030 0.00000 -0.00311 -0.00309 1.90493 A7 1.93377 0.00056 0.00000 -0.00011 -0.00003 1.93375 A8 1.88511 0.00003 0.00000 0.00603 0.00599 1.89110 A9 1.92672 -0.00068 0.00000 0.00193 0.00186 1.92857 A10 1.87316 -0.00001 0.00000 -0.00344 -0.00346 1.86970 A11 1.91780 0.00018 0.00000 0.00052 0.00054 1.91834 A12 1.92638 -0.00006 0.00000 -0.00506 -0.00505 1.92133 A13 1.96921 -0.00086 0.00000 -0.00013 -0.00023 1.96898 A14 1.93281 0.00000 0.00000 -0.00030 -0.00037 1.93244 A15 1.89860 0.00075 0.00000 0.00192 0.00203 1.90064 A16 1.89904 0.00064 0.00000 0.00295 0.00304 1.90208 A17 1.89677 -0.00040 0.00000 -0.00693 -0.00696 1.88981 A18 1.86417 -0.00010 0.00000 0.00248 0.00247 1.86664 A19 1.94901 0.00025 0.00000 -0.00018 0.00001 1.94903 A20 1.88383 -0.00051 0.00000 0.00162 0.00160 1.88542 A21 1.94698 0.00094 0.00000 0.00628 0.00610 1.95308 A22 1.87332 0.00048 0.00000 0.00665 0.00652 1.87985 A23 1.93590 -0.00143 0.00000 -0.01569 -0.01566 1.92024 A24 1.87073 0.00028 0.00000 0.00199 0.00205 1.87278 A25 2.00219 0.00132 0.00000 0.01679 0.01636 2.01855 A26 1.99423 0.00042 0.00000 0.01160 0.01021 2.00444 A27 1.81891 -0.00218 0.00000 -0.03445 -0.03443 1.78448 A28 1.98061 -0.00059 0.00000 0.02578 0.02488 2.00548 A29 1.86780 0.00139 0.00000 0.00007 0.00046 1.86826 A30 1.77067 -0.00072 0.00000 -0.03516 -0.03494 1.73573 A31 2.00844 -0.00035 0.00000 0.01034 0.01042 2.01886 A32 1.94284 -0.00049 0.00000 0.01096 0.01068 1.95352 A33 1.82779 0.00120 0.00000 -0.01225 -0.01212 1.81568 A34 1.91816 0.00099 0.00000 0.01811 0.01733 1.93549 A35 1.87276 -0.00068 0.00000 -0.00857 -0.00861 1.86415 A36 1.88674 -0.00075 0.00000 -0.02384 -0.02370 1.86304 A37 1.95166 0.00061 0.00000 0.00180 0.00179 1.95345 A38 1.90217 -0.00069 0.00000 -0.00341 -0.00341 1.89876 A39 1.93600 0.00030 0.00000 0.00331 0.00331 1.93931 A40 1.89318 -0.00007 0.00000 -0.00302 -0.00302 1.89015 A41 1.89516 -0.00029 0.00000 0.00191 0.00190 1.89707 A42 1.88400 0.00012 0.00000 -0.00081 -0.00081 1.88319 A43 1.93423 0.00085 0.00000 0.00158 0.00156 1.93579 A44 1.89884 0.00104 0.00000 0.00620 0.00619 1.90503 A45 1.96875 -0.00329 0.00000 -0.01245 -0.01245 1.95630 A46 1.87017 -0.00028 0.00000 0.00267 0.00265 1.87282 A47 1.88345 0.00124 0.00000 0.00150 0.00148 1.88493 A48 1.90572 0.00057 0.00000 0.00118 0.00120 1.90692 A49 2.16652 -0.00384 0.00000 -0.21779 -0.21779 1.94873 A50 1.97939 -0.00144 0.00000 -0.01656 -0.01657 1.96282 A51 1.98237 0.00063 0.00000 0.00204 0.00206 1.98443 A52 1.99678 -0.00073 0.00000 -0.01151 -0.01153 1.98525 A53 1.84971 0.00063 0.00000 0.00944 0.00942 1.85912 A54 1.79616 0.00022 0.00000 0.01050 0.01034 1.80650 A55 1.84210 0.00086 0.00000 0.00948 0.00945 1.85155 A56 1.91782 0.00065 0.00000 0.00441 0.00439 1.92221 A57 1.97100 -0.00089 0.00000 -0.00752 -0.00751 1.96348 A58 1.91798 0.00051 0.00000 0.00715 0.00714 1.92512 A59 1.89040 -0.00009 0.00000 -0.00201 -0.00201 1.88839 A60 1.87264 -0.00020 0.00000 0.00148 0.00143 1.87407 A61 1.89113 0.00004 0.00000 -0.00329 -0.00327 1.88785 A62 2.87516 0.00470 0.00000 0.08077 0.08097 2.95613 A63 2.95524 0.00675 0.00000 0.03790 0.03807 2.99331 D1 0.99444 -0.00030 0.00000 -0.01444 -0.01444 0.98001 D2 3.04144 0.00002 0.00000 -0.01508 -0.01506 3.02638 D3 -1.13414 -0.00044 0.00000 -0.01634 -0.01636 -1.15050 D4 3.11967 -0.00025 0.00000 -0.01700 -0.01698 3.10269 D5 -1.11652 0.00008 0.00000 -0.01763 -0.01760 -1.13412 D6 0.99109 -0.00039 0.00000 -0.01890 -0.01891 0.97219 D7 -1.05710 -0.00033 0.00000 -0.02073 -0.02073 -1.07783 D8 0.98990 -0.00001 0.00000 -0.02136 -0.02135 0.96855 D9 3.09751 -0.00047 0.00000 -0.02263 -0.02266 3.07485 D10 1.20384 0.00018 0.00000 0.01977 0.01973 1.22357 D11 -0.99311 -0.00047 0.00000 -0.02303 -0.02299 -1.01609 D12 -3.02777 -0.00004 0.00000 0.00668 0.00664 -3.02113 D13 -0.91715 0.00026 0.00000 0.02181 0.02176 -0.89539 D14 -3.11410 -0.00040 0.00000 -0.02098 -0.02096 -3.13506 D15 1.13442 0.00004 0.00000 0.00873 0.00867 1.14309 D16 -3.03158 0.00028 0.00000 0.02446 0.02444 -3.00714 D17 1.05466 -0.00038 0.00000 -0.01833 -0.01828 1.03638 D18 -0.98001 0.00006 0.00000 0.01138 0.01135 -0.96866 D19 -1.00068 0.00074 0.00000 0.01154 0.01164 -0.98904 D20 -3.13411 0.00052 0.00000 0.00803 0.00813 -3.12598 D21 1.10545 0.00019 0.00000 0.00403 0.00412 1.10957 D22 -3.13865 0.00036 0.00000 0.01004 0.01008 -3.12857 D23 1.01110 0.00014 0.00000 0.00653 0.00657 1.01767 D24 -1.03252 -0.00018 0.00000 0.00253 0.00255 -1.02996 D25 1.08209 0.00030 0.00000 0.01703 0.01704 1.09913 D26 -1.05134 0.00008 0.00000 0.01352 0.01353 -1.03781 D27 -3.09496 -0.00025 0.00000 0.00952 0.00952 -3.08544 D28 0.87306 -0.00024 0.00000 -0.01388 -0.01371 0.85935 D29 2.92814 0.00018 0.00000 -0.00487 -0.00474 2.92340 D30 -1.30428 0.00075 0.00000 0.00214 0.00226 -1.30202 D31 3.02535 -0.00035 0.00000 -0.01221 -0.01213 3.01322 D32 -1.20275 0.00006 0.00000 -0.00320 -0.00316 -1.20591 D33 0.84801 0.00063 0.00000 0.00381 0.00384 0.85185 D34 -1.23412 -0.00035 0.00000 -0.01142 -0.01134 -1.24546 D35 0.82096 0.00007 0.00000 -0.00241 -0.00237 0.81859 D36 2.87172 0.00063 0.00000 0.00459 0.00463 2.87635 D37 -0.77326 -0.00072 0.00000 0.01311 0.01315 -0.76011 D38 -3.10358 -0.00166 0.00000 -0.05637 -0.05629 3.12332 D39 1.26314 0.00025 0.00000 -0.00029 -0.00027 1.26287 D40 -2.83465 -0.00054 0.00000 0.00713 0.00715 -2.82750 D41 1.11823 -0.00148 0.00000 -0.06234 -0.06230 1.05593 D42 -0.79824 0.00043 0.00000 -0.00627 -0.00627 -0.80451 D43 1.41025 -0.00038 0.00000 0.00936 0.00941 1.41966 D44 -0.92007 -0.00132 0.00000 -0.06011 -0.06003 -0.98010 D45 -2.83654 0.00059 0.00000 -0.00404 -0.00401 -2.84054 D46 -2.88160 -0.00043 0.00000 -0.00749 -0.00743 -2.88903 D47 -0.82972 0.00036 0.00000 0.00044 0.00052 -0.82920 D48 1.28761 -0.00034 0.00000 -0.00187 -0.00182 1.28579 D49 1.21693 -0.00037 0.00000 -0.00013 -0.00022 1.21671 D50 -3.01437 0.00041 0.00000 0.00780 0.00773 -3.00664 D51 -0.89705 -0.00029 0.00000 0.00549 0.00539 -0.89165 D52 -0.82296 -0.00034 0.00000 -0.00079 -0.00077 -0.82373 D53 1.22893 0.00044 0.00000 0.00714 0.00717 1.23610 D54 -2.93694 -0.00026 0.00000 0.00483 0.00484 -2.93210 D55 0.81609 -0.00007 0.00000 -0.01729 -0.01745 0.79864 D56 3.02570 -0.00017 0.00000 0.02132 0.02147 3.04717 D57 -1.20995 -0.00092 0.00000 -0.00222 -0.00249 -1.21244 D58 -3.13048 0.00132 0.00000 0.04511 0.04524 -3.08524 D59 -0.92087 0.00122 0.00000 0.08371 0.08416 -0.83671 D60 1.12667 0.00048 0.00000 0.06017 0.06020 1.18687 D61 -1.19213 0.00098 0.00000 0.01582 0.01576 -1.17637 D62 1.01748 0.00088 0.00000 0.05443 0.05468 1.07216 D63 3.06502 0.00014 0.00000 0.03089 0.03072 3.09574 D64 -0.80661 0.00146 0.00000 0.02705 0.02724 -0.77937 D65 1.28627 0.00130 0.00000 0.02216 0.02235 1.30862 D66 -2.92502 0.00120 0.00000 0.02103 0.02121 -2.90381 D67 3.13620 -0.00036 0.00000 -0.03746 -0.03776 3.09844 D68 -1.05411 -0.00051 0.00000 -0.04235 -0.04265 -1.09676 D69 1.01779 -0.00062 0.00000 -0.04348 -0.04379 0.97400 D70 1.13905 -0.00133 0.00000 -0.02836 -0.02824 1.11080 D71 -3.05126 -0.00148 0.00000 -0.03325 -0.03313 -3.08440 D72 -0.97937 -0.00159 0.00000 -0.03438 -0.03427 -1.01364 D73 2.18372 0.00053 0.00000 0.09198 0.09167 2.27539 D74 -2.01044 0.00138 0.00000 0.11302 0.11248 -1.89796 D75 0.17109 -0.00097 0.00000 0.07763 0.07849 0.24958 D76 2.71258 -0.00068 0.00000 -0.02854 -0.02850 2.68408 D77 -1.45725 -0.00046 0.00000 -0.02714 -0.02713 -1.48438 D78 0.65942 0.00063 0.00000 -0.02177 -0.02183 0.63760 D79 1.04508 0.00064 0.00000 0.00298 0.00299 1.04807 D80 -3.12541 0.00039 0.00000 -0.00156 -0.00155 -3.12696 D81 -1.01167 0.00020 0.00000 -0.00577 -0.00578 -1.01745 D82 -3.05354 -0.00031 0.00000 -0.00984 -0.00986 -3.06340 D83 -0.94084 -0.00057 0.00000 -0.01437 -0.01440 -0.95525 D84 1.17290 -0.00076 0.00000 -0.01858 -0.01863 1.15427 D85 -1.15603 0.00052 0.00000 0.00928 0.00932 -1.14671 D86 0.95666 0.00026 0.00000 0.00475 0.00478 0.96144 D87 3.07041 0.00007 0.00000 0.00054 0.00055 3.07096 Item Value Threshold Converged? Maximum Force 0.012307 0.000450 NO RMS Force 0.001628 0.000300 NO Maximum Displacement 0.549382 0.001800 NO RMS Displacement 0.136016 0.001200 NO Predicted change in Energy=-3.094591D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074457 -0.001957 -0.143438 2 1 0 -0.136374 -0.036756 0.954721 3 6 0 1.396292 -0.000413 -0.581680 4 1 0 1.926036 -0.871405 -0.172596 5 1 0 1.431054 -0.085310 -1.674911 6 6 0 2.090177 1.292689 -0.131009 7 6 0 1.387126 2.563303 -0.655156 8 6 0 -0.126520 2.524262 -0.391248 9 6 0 -0.788244 1.243801 -0.672975 10 1 0 -1.842288 1.272638 -0.368739 11 6 0 -0.886878 3.752659 -0.856510 12 1 0 -0.372334 4.679013 -0.584259 13 1 0 -0.979260 3.718268 -1.949528 14 1 0 -1.895155 3.774899 -0.434645 15 1 0 1.797542 3.425129 -0.115821 16 6 0 1.657105 2.792790 -2.164891 17 1 0 1.376389 3.809424 -2.462326 18 1 0 2.730924 2.680587 -2.359593 19 1 0 1.100222 2.089827 -2.794576 20 1 0 3.138924 1.304674 -0.456585 21 1 0 2.095211 1.329707 0.965454 22 1 0 -0.580046 -0.897227 -0.527796 23 1 0 -0.775915 1.099750 -1.880637 24 8 0 -0.621986 0.602866 -3.296234 25 6 0 -1.795290 0.694144 -3.993643 26 1 0 -1.630445 0.790684 -5.098950 27 6 0 -2.732894 -0.518044 -3.793376 28 1 0 -2.998961 -0.619126 -2.732168 29 1 0 -3.663647 -0.431082 -4.374293 30 1 0 -2.226806 -1.444999 -4.094337 31 1 0 -2.403256 1.603187 -3.738798 32 35 0 -0.234702 2.855369 1.902172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100453 0.000000 3 C 1.534654 2.170464 0.000000 4 H 2.181459 2.494197 1.098456 0.000000 5 H 2.149168 3.061724 1.097073 1.766325 0.000000 6 C 2.522282 2.811364 1.535153 2.170708 2.171856 7 C 2.996438 3.416586 2.564785 3.510058 2.838482 8 C 2.538878 2.893189 2.954523 3.973833 3.299044 9 C 1.530299 2.171210 2.515672 3.477325 2.774112 10 H 2.191022 2.525113 3.486317 4.340006 3.776887 11 C 3.907127 4.266554 4.401585 5.455474 4.557696 12 H 4.711107 4.966147 5.002507 6.021554 5.209655 13 H 4.233285 4.821340 4.619832 5.715184 4.511345 14 H 4.202902 4.421805 5.010811 6.021487 5.244344 15 H 3.905133 4.107401 3.480283 4.298830 3.858530 16 C 3.859429 4.577650 3.221268 4.179461 2.928249 17 H 4.691356 5.362626 4.248774 5.239765 3.973910 18 H 4.469625 5.156552 3.482812 4.248229 3.131874 19 H 3.575467 4.484278 3.058377 4.040501 2.468668 20 H 3.482982 3.810354 2.180749 2.507403 2.516583 21 H 2.776767 2.616737 2.156694 2.483681 3.068371 22 H 1.097661 1.770624 2.170965 2.531260 2.453488 23 H 2.173398 3.120883 2.759734 3.755449 2.513445 24 O 3.256643 4.326147 3.436015 4.292203 2.705042 25 C 4.274331 5.269964 4.723357 5.558742 4.048872 26 H 5.254187 6.289979 5.494789 6.299211 4.675916 27 C 4.544851 5.433044 5.256720 5.911052 4.691867 28 H 3.954130 4.703903 4.932105 5.556136 4.585607 29 H 5.564761 6.402775 6.338168 7.006618 5.776002 30 H 4.724889 5.643229 5.249040 5.740658 4.591549 31 H 4.574539 5.464182 5.193794 6.130593 4.670395 32 Br 3.517743 3.044950 4.121305 4.781453 4.921165 6 7 8 9 10 6 C 0.000000 7 C 1.543849 0.000000 8 C 2.549166 1.536977 0.000000 9 C 2.929407 2.544334 1.468614 0.000000 10 H 3.939696 3.489551 2.123894 1.097451 0.000000 11 C 3.929461 2.574142 1.517753 2.517495 2.702079 12 H 4.211483 2.752628 2.177299 3.461435 3.716262 13 H 4.314150 2.934132 2.140339 2.790889 3.037238 14 H 4.704938 3.505704 2.166575 2.772816 2.503687 15 H 2.152479 1.096389 2.142297 3.428542 4.236218 16 C 2.564085 1.550759 2.529671 3.256519 4.216963 17 H 3.504067 2.195176 2.863519 3.803923 4.601985 18 H 2.702481 2.173627 3.473299 4.158555 5.182672 19 H 2.951277 2.209890 2.733060 2.963656 3.900109 20 H 1.098187 2.166189 3.486372 3.933596 4.982090 21 H 1.097099 2.156274 2.864209 3.317550 4.157791 22 H 3.476099 3.982619 3.454116 2.156021 2.515327 23 H 3.363467 2.884881 2.160839 1.216286 1.858192 24 O 4.224966 3.854237 3.517981 2.705537 3.241598 25 C 5.511357 4.976648 4.371656 3.513276 3.671076 26 H 6.226996 5.656432 5.237322 4.528121 4.759418 27 C 6.320894 6.026416 5.255785 4.077090 3.965836 28 H 6.026641 5.803413 4.859188 3.549373 3.240750 29 H 7.354138 6.950441 6.091795 4.977242 4.718525 30 H 6.468327 6.399605 5.820575 4.583102 4.627470 31 H 5.770918 4.979726 4.151866 3.483776 3.432382 32 Br 3.461338 3.042295 2.319722 3.087870 3.201001 11 12 13 14 15 11 C 0.000000 12 H 1.094078 0.000000 13 H 1.097454 1.776331 0.000000 14 H 1.093201 1.777298 1.771142 0.000000 15 H 2.803927 2.549514 3.340515 3.722902 0.000000 16 C 3.017459 3.189805 2.802376 4.071467 2.149015 17 H 2.775652 2.709493 2.412541 3.849114 2.414775 18 H 4.061661 4.095819 3.874326 5.128699 2.541665 19 H 3.235688 3.709152 2.773116 4.169056 3.073275 20 H 4.728600 4.871489 5.001375 5.607535 2.532145 21 H 4.252424 4.439396 4.863611 4.884901 2.376669 22 H 4.671578 5.580393 4.845976 4.854581 4.950294 23 H 2.845887 3.828132 2.627305 3.240372 3.891612 24 O 3.992946 4.902256 3.412769 4.457740 4.892271 25 C 4.474520 5.433957 3.740272 4.708237 5.950145 26 H 5.227283 6.089695 4.348982 5.543587 6.597194 27 C 5.501987 6.548288 4.941795 5.514729 7.042575 28 H 5.204949 6.291499 4.848165 5.079809 6.797626 29 H 6.130981 7.163112 5.504773 6.028157 7.926508 30 H 6.268538 7.298166 5.728516 6.383625 7.466064 31 H 3.902206 4.851439 3.114935 3.986468 5.838847 32 Br 2.973347 3.086577 4.016784 3.010540 2.920092 16 17 18 19 20 16 C 0.000000 17 H 1.095816 0.000000 18 H 1.097081 1.766237 0.000000 19 H 1.095801 1.773041 1.788127 0.000000 20 H 2.707136 3.661052 2.383493 3.199840 0.000000 21 H 3.483046 4.291313 3.644851 3.963031 1.764131 22 H 4.615317 5.451844 5.207567 4.109025 4.322520 23 H 2.977713 3.509004 3.876386 2.309854 4.170837 24 O 3.357077 3.869228 4.054162 2.329960 4.764513 25 C 4.434826 4.702069 5.206024 3.430697 6.101639 26 H 4.839950 5.010552 5.486105 3.801901 6.675524 27 C 5.734603 6.114317 6.491554 4.742506 6.995335 28 H 5.800167 6.231257 6.622576 4.913820 6.822970 29 H 6.601910 6.858533 7.391349 5.616487 8.039668 30 H 6.063529 6.576886 6.678988 5.025284 7.041661 31 H 4.514296 4.558791 5.424279 3.660974 6.448084 32 Br 4.485962 4.749176 5.195010 4.942421 4.398835 21 22 23 24 25 21 H 0.000000 22 H 3.787616 0.000000 23 H 4.049256 2.420013 0.000000 24 O 5.106216 3.149013 1.508146 0.000000 25 C 6.335028 4.002671 2.380848 1.367974 0.000000 26 H 7.137791 4.984760 3.344142 2.074138 1.121694 27 C 7.026467 3.929700 3.178929 2.441212 1.545512 28 H 6.589458 3.284471 2.936252 2.731565 2.182848 29 H 8.048461 4.951911 4.111054 3.388651 2.213997 30 H 7.209737 3.966369 3.671689 2.721426 2.184554 31 H 6.514674 4.459451 2.520804 2.090318 1.122911 32 Br 2.938296 4.483970 4.205324 5.678661 6.470469 26 27 28 29 30 26 H 0.000000 27 C 2.152368 0.000000 28 H 3.076046 1.098714 0.000000 29 H 2.480272 1.100604 1.781500 0.000000 30 H 2.522533 1.098156 1.770252 1.780706 0.000000 31 H 1.762785 2.147385 2.511344 2.476023 3.073919 32 Br 7.431469 7.075319 6.417971 7.870987 7.643282 31 32 31 H 0.000000 32 Br 6.171801 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362870 0.286808 -1.774243 2 1 0 0.543741 -0.008357 -2.323725 3 6 0 -0.321965 1.791076 -1.473131 4 1 0 -0.201153 2.370843 -2.398268 5 1 0 -1.284048 2.081559 -1.033147 6 6 0 0.821301 2.113804 -0.500772 7 6 0 0.726858 1.318761 0.819250 8 6 0 0.508449 -0.181069 0.564088 9 6 0 -0.475755 -0.512670 -0.474279 10 1 0 -0.500472 -1.594167 -0.659086 11 6 0 0.429848 -1.036065 1.815638 12 1 0 1.210512 -0.776988 2.537061 13 1 0 -0.545982 -0.876783 2.291864 14 1 0 0.515783 -2.098484 1.572805 15 1 0 1.678517 1.431284 1.351933 16 6 0 -0.388426 1.867504 1.746544 17 1 0 -0.280175 1.474208 2.763605 18 1 0 -0.300682 2.959352 1.807823 19 1 0 -1.389646 1.604996 1.386782 20 1 0 0.844014 3.187302 -0.270337 21 1 0 1.776569 1.869660 -0.981898 22 1 0 -1.223378 0.055233 -2.415148 23 1 0 -1.567747 -0.207331 -0.034197 24 8 0 -2.950967 0.345478 0.201621 25 6 0 -3.838865 -0.640756 0.533784 26 1 0 -4.695710 -0.257043 1.147607 27 6 0 -4.459021 -1.355606 -0.688102 28 1 0 -3.670431 -1.825626 -1.291740 29 1 0 -5.180717 -2.134574 -0.398807 30 1 0 -4.976478 -0.631273 -1.331162 31 1 0 -3.397383 -1.449077 1.176154 32 35 0 2.583294 -0.852837 -0.226393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9355443 0.3497939 0.3297266 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1085.0740986307 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.38D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999528 -0.029778 0.006979 0.002847 Ang= -3.52 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= 15079692. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 159. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 222 159. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 171. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1895 1121. Error on total polarization charges = 0.01163 SCF Done: E(RB3LYP) = -3040.12834840 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19771288D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262574. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.08D+02 1.38D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 3.46D+01 1.29D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 7.46D-01 1.02D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.14D-03 4.83D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 2.59D-06 1.85D-04. 53 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 1.94D-09 4.50D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.24D-12 1.02D-07. 1 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 8.79D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 537 with 99 vectors. Isotropic polarizability for W= 0.000000 201.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182062 0.000102704 -0.000096695 2 1 -0.000001443 -0.000067044 0.000180250 3 6 0.000125311 -0.000062786 -0.000029298 4 1 0.000071931 0.000053036 0.000388544 5 1 -0.000162866 -0.000509279 0.000063836 6 6 -0.000062336 0.000041879 0.000033128 7 6 -0.000074644 0.000042304 0.001515341 8 6 -0.000159774 -0.001331720 -0.005057969 9 6 0.000015356 0.001549810 -0.001268103 10 1 -0.000346606 -0.000233744 -0.000879368 11 6 -0.000327536 0.000459614 0.002047390 12 1 -0.000142333 0.000094603 0.000124013 13 1 0.000296756 0.000150492 0.000086457 14 1 -0.000070952 -0.000120650 -0.000269229 15 1 0.000068717 0.000190531 -0.000275226 16 6 -0.000056087 0.000296698 -0.000219901 17 1 0.000047667 -0.000021200 -0.000022147 18 1 -0.000075120 -0.000110145 -0.000089530 19 1 -0.000038277 -0.000407605 0.000464934 20 1 0.000029030 0.000019096 -0.000117873 21 1 -0.000016236 0.000112120 -0.000040038 22 1 -0.000070561 0.000106381 0.000030703 23 1 0.000095800 0.000083116 0.008275899 24 8 0.001705182 -0.001108177 -0.004844851 25 6 -0.002450571 0.000680617 -0.001402174 26 1 0.000174678 0.000007981 0.000616553 27 6 0.000363379 -0.000029897 0.000101363 28 1 -0.000360607 -0.000139185 -0.000356071 29 1 0.000121154 0.000114815 0.000069281 30 1 0.000409214 -0.000029749 0.000052895 31 1 0.000056591 -0.000134317 0.000092784 32 35 0.000653123 0.000199700 0.000825103 ------------------------------------------------------------------- Cartesian Forces: Max 0.008275899 RMS 0.001239337 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005564218 RMS 0.000677612 Search for a saddle point. Step number 3 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.01862 -0.00084 -0.00001 0.00270 0.00323 Eigenvalues --- 0.00397 0.00419 0.00521 0.00932 0.01507 Eigenvalues --- 0.01646 0.02035 0.02695 0.03324 0.03798 Eigenvalues --- 0.03977 0.04050 0.04091 0.04345 0.04446 Eigenvalues --- 0.04492 0.04610 0.04650 0.04703 0.04741 Eigenvalues --- 0.04866 0.04971 0.05046 0.05394 0.05535 Eigenvalues --- 0.05648 0.05927 0.06389 0.06432 0.06775 Eigenvalues --- 0.07040 0.07214 0.07264 0.07514 0.07789 Eigenvalues --- 0.08373 0.09080 0.10225 0.10677 0.12012 Eigenvalues --- 0.12152 0.12274 0.12553 0.12626 0.13051 Eigenvalues --- 0.14520 0.14947 0.15200 0.15969 0.16337 Eigenvalues --- 0.17012 0.18153 0.19150 0.20013 0.21656 Eigenvalues --- 0.23507 0.24049 0.24778 0.25528 0.25721 Eigenvalues --- 0.26251 0.27144 0.27529 0.27663 0.29548 Eigenvalues --- 0.30087 0.32338 0.32745 0.32832 0.32915 Eigenvalues --- 0.32977 0.33105 0.33237 0.33397 0.33451 Eigenvalues --- 0.33499 0.33636 0.33823 0.33845 0.33908 Eigenvalues --- 0.34252 0.34339 0.34570 0.34960 0.42716 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 -0.66540 0.53040 0.28096 -0.13034 0.10951 A62 D55 A49 D41 D38 1 0.09259 -0.08993 -0.08126 -0.07722 -0.07442 RFO step: Lambda0=6.050943522D-04 Lambda=-2.34507219D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15561328 RMS(Int)= 0.03537526 Iteration 2 RMS(Cart)= 0.14170775 RMS(Int)= 0.01052366 Iteration 3 RMS(Cart)= 0.01514934 RMS(Int)= 0.00024553 Iteration 4 RMS(Cart)= 0.00017851 RMS(Int)= 0.00021219 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00021219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07956 0.00019 0.00000 -0.00075 -0.00075 2.07880 R2 2.90008 -0.00024 0.00000 -0.00128 -0.00135 2.89873 R3 2.89185 0.00035 0.00000 -0.00493 -0.00486 2.88699 R4 2.07428 -0.00007 0.00000 0.00075 0.00075 2.07502 R5 2.07578 0.00014 0.00000 -0.00005 -0.00005 2.07573 R6 2.07317 -0.00001 0.00000 0.00102 0.00102 2.07419 R7 2.90102 -0.00016 0.00000 0.00338 0.00320 2.90422 R8 2.91745 -0.00008 0.00000 0.00201 0.00194 2.91939 R9 2.07527 0.00006 0.00000 -0.00008 -0.00008 2.07519 R10 2.07322 -0.00003 0.00000 -0.00059 -0.00059 2.07263 R11 2.90447 -0.00018 0.00000 -0.01088 -0.01081 2.89366 R12 2.07187 0.00004 0.00000 -0.00109 -0.00109 2.07078 R13 2.93051 -0.00018 0.00000 0.00357 0.00357 2.93408 R14 2.77528 -0.00033 0.00000 -0.02813 -0.02795 2.74732 R15 2.86814 0.00001 0.00000 -0.00890 -0.00890 2.85923 R16 4.38364 0.00081 0.00000 0.17475 0.17475 4.55839 R17 2.07388 0.00008 0.00000 -0.00224 -0.00224 2.07164 R18 2.29845 -0.00255 0.00000 -0.00738 -0.00737 2.29108 R19 2.06751 0.00004 0.00000 -0.00123 -0.00123 2.06627 R20 2.07389 -0.00011 0.00000 0.00313 0.00313 2.07702 R21 2.06585 -0.00004 0.00000 -0.00094 -0.00094 2.06491 R22 2.07079 -0.00003 0.00000 0.00024 0.00024 2.07103 R23 2.07318 -0.00004 0.00000 -0.00036 -0.00036 2.07282 R24 2.07076 0.00002 0.00000 -0.00206 -0.00206 2.06870 R25 2.84998 0.00556 0.00000 0.01649 0.01648 2.86647 R26 2.58510 0.00187 0.00000 0.01091 0.01091 2.59600 R27 2.11969 -0.00058 0.00000 -0.00731 -0.00731 2.11238 R28 2.92059 -0.00026 0.00000 -0.00063 -0.00063 2.91996 R29 2.12199 -0.00013 0.00000 -0.00581 -0.00581 2.11618 R30 2.07627 -0.00024 0.00000 -0.00024 -0.00024 2.07603 R31 2.07984 -0.00014 0.00000 -0.00107 -0.00107 2.07877 R32 2.07521 0.00021 0.00000 0.00166 0.00166 2.07687 A1 1.91657 0.00006 0.00000 0.00897 0.00907 1.92564 A2 1.92283 -0.00030 0.00000 -0.00298 -0.00296 1.91988 A3 1.87310 0.00004 0.00000 0.00031 0.00015 1.87325 A4 1.92557 0.00035 0.00000 -0.01210 -0.01227 1.91330 A5 1.92011 -0.00022 0.00000 0.01394 0.01379 1.93390 A6 1.90493 0.00005 0.00000 -0.00778 -0.00759 1.89734 A7 1.93375 0.00015 0.00000 0.00334 0.00341 1.93716 A8 1.89110 -0.00024 0.00000 -0.00914 -0.00916 1.88193 A9 1.92857 -0.00008 0.00000 -0.00257 -0.00263 1.92594 A10 1.86970 0.00001 0.00000 0.00485 0.00484 1.87454 A11 1.91834 -0.00002 0.00000 -0.00481 -0.00473 1.91361 A12 1.92133 0.00019 0.00000 0.00863 0.00858 1.92991 A13 1.96898 0.00008 0.00000 0.01125 0.01084 1.97982 A14 1.93244 -0.00012 0.00000 -0.00139 -0.00135 1.93109 A15 1.90064 0.00014 0.00000 -0.00450 -0.00431 1.89633 A16 1.90208 0.00013 0.00000 -0.00130 -0.00113 1.90094 A17 1.88981 -0.00028 0.00000 -0.00550 -0.00543 1.88438 A18 1.86664 0.00004 0.00000 0.00082 0.00075 1.86738 A19 1.94903 0.00010 0.00000 0.00377 0.00364 1.95266 A20 1.88542 -0.00016 0.00000 0.00128 0.00131 1.88674 A21 1.95308 0.00010 0.00000 0.00430 0.00435 1.95742 A22 1.87985 0.00009 0.00000 0.00320 0.00315 1.88299 A23 1.92024 -0.00031 0.00000 -0.00831 -0.00820 1.91204 A24 1.87278 0.00019 0.00000 -0.00438 -0.00441 1.86836 A25 2.01855 0.00007 0.00000 0.01388 0.01307 2.03162 A26 2.00444 0.00041 0.00000 0.01968 0.01867 2.02311 A27 1.78448 -0.00070 0.00000 -0.02854 -0.02834 1.75614 A28 2.00548 0.00004 0.00000 0.01807 0.01699 2.02247 A29 1.86826 0.00034 0.00000 -0.01594 -0.01574 1.85252 A30 1.73573 -0.00036 0.00000 -0.02672 -0.02629 1.70944 A31 2.01886 -0.00028 0.00000 0.01026 0.01044 2.02930 A32 1.95352 -0.00048 0.00000 0.01261 0.01209 1.96561 A33 1.81568 0.00097 0.00000 -0.01626 -0.01648 1.79919 A34 1.93549 0.00079 0.00000 0.02007 0.01914 1.95463 A35 1.86415 -0.00081 0.00000 -0.04019 -0.04023 1.82392 A36 1.86304 -0.00021 0.00000 0.00728 0.00762 1.87066 A37 1.95345 0.00015 0.00000 0.00317 0.00316 1.95662 A38 1.89876 -0.00009 0.00000 -0.00574 -0.00574 1.89302 A39 1.93931 0.00007 0.00000 0.00012 0.00011 1.93942 A40 1.89015 -0.00009 0.00000 0.00065 0.00066 1.89081 A41 1.89707 -0.00005 0.00000 0.00389 0.00388 1.90095 A42 1.88319 -0.00000 0.00000 -0.00229 -0.00230 1.88089 A43 1.93579 0.00026 0.00000 -0.00150 -0.00150 1.93429 A44 1.90503 0.00021 0.00000 -0.00038 -0.00038 1.90465 A45 1.95630 -0.00090 0.00000 -0.00271 -0.00271 1.95359 A46 1.87282 -0.00005 0.00000 0.00117 0.00117 1.87399 A47 1.88493 0.00036 0.00000 0.00027 0.00026 1.88519 A48 1.90692 0.00015 0.00000 0.00340 0.00340 1.91032 A49 1.94873 0.00116 0.00000 -0.09853 -0.09853 1.85021 A50 1.96282 -0.00021 0.00000 0.00047 0.00049 1.96331 A51 1.98443 -0.00033 0.00000 -0.00731 -0.00732 1.97711 A52 1.98525 0.00021 0.00000 -0.01739 -0.01738 1.96787 A53 1.85912 -0.00010 0.00000 0.00628 0.00625 1.86537 A54 1.80650 0.00003 0.00000 0.01027 0.01018 1.81668 A55 1.85155 0.00046 0.00000 0.01087 0.01078 1.86233 A56 1.92221 0.00066 0.00000 0.00078 0.00078 1.92299 A57 1.96348 -0.00019 0.00000 0.00186 0.00185 1.96534 A58 1.92512 -0.00048 0.00000 -0.00383 -0.00383 1.92129 A59 1.88839 -0.00025 0.00000 0.00290 0.00289 1.89128 A60 1.87407 -0.00004 0.00000 -0.00402 -0.00402 1.87005 A61 1.88785 0.00031 0.00000 0.00217 0.00217 1.89002 A62 2.95613 0.00216 0.00000 0.06233 0.06260 3.01872 A63 2.99331 0.00428 0.00000 0.08488 0.08493 3.07824 D1 0.98001 -0.00014 0.00000 0.00972 0.00977 0.98978 D2 3.02638 -0.00019 0.00000 0.01202 0.01208 3.03846 D3 -1.15050 -0.00016 0.00000 0.01530 0.01525 -1.13525 D4 3.10269 -0.00024 0.00000 0.00401 0.00399 3.10668 D5 -1.13412 -0.00030 0.00000 0.00631 0.00630 -1.12782 D6 0.97219 -0.00027 0.00000 0.00959 0.00947 0.98166 D7 -1.07783 -0.00010 0.00000 -0.00444 -0.00453 -1.08236 D8 0.96855 -0.00015 0.00000 -0.00213 -0.00222 0.96632 D9 3.07485 -0.00012 0.00000 0.00114 0.00095 3.07580 D10 1.22357 0.00023 0.00000 -0.01263 -0.01276 1.21081 D11 -1.01609 -0.00020 0.00000 -0.06211 -0.06218 -1.07827 D12 -3.02113 -0.00027 0.00000 -0.06737 -0.06734 -3.08848 D13 -0.89539 0.00012 0.00000 -0.01396 -0.01417 -0.90957 D14 -3.13506 -0.00031 0.00000 -0.06344 -0.06359 3.08454 D15 1.14309 -0.00038 0.00000 -0.06870 -0.06875 1.07433 D16 -3.00714 0.00013 0.00000 -0.01863 -0.01876 -3.02590 D17 1.03638 -0.00030 0.00000 -0.06811 -0.06817 0.96821 D18 -0.96866 -0.00037 0.00000 -0.07337 -0.07334 -1.04200 D19 -0.98904 0.00038 0.00000 0.01205 0.01221 -0.97682 D20 -3.12598 0.00024 0.00000 0.00673 0.00688 -3.11910 D21 1.10957 0.00017 0.00000 0.00925 0.00934 1.11891 D22 -3.12857 0.00025 0.00000 0.01281 0.01285 -3.11572 D23 1.01767 0.00011 0.00000 0.00748 0.00752 1.02519 D24 -1.02996 0.00005 0.00000 0.01001 0.00997 -1.01999 D25 1.09913 0.00015 0.00000 0.00459 0.00462 1.10375 D26 -1.03781 0.00001 0.00000 -0.00073 -0.00071 -1.03852 D27 -3.08544 -0.00006 0.00000 0.00179 0.00174 -3.08370 D28 0.85935 -0.00005 0.00000 -0.04573 -0.04561 0.81374 D29 2.92340 0.00002 0.00000 -0.03881 -0.03878 2.88462 D30 -1.30202 0.00021 0.00000 -0.04087 -0.04083 -1.34285 D31 3.01322 -0.00005 0.00000 -0.04071 -0.04065 2.97257 D32 -1.20591 0.00002 0.00000 -0.03379 -0.03382 -1.23973 D33 0.85185 0.00021 0.00000 -0.03586 -0.03587 0.81598 D34 -1.24546 -0.00008 0.00000 -0.04343 -0.04330 -1.28876 D35 0.81859 -0.00001 0.00000 -0.03651 -0.03647 0.78212 D36 2.87635 0.00017 0.00000 -0.03857 -0.03852 2.83783 D37 -0.76011 -0.00019 0.00000 0.04776 0.04784 -0.71227 D38 3.12332 -0.00084 0.00000 -0.02260 -0.02273 3.10059 D39 1.26287 -0.00020 0.00000 0.01687 0.01689 1.27976 D40 -2.82750 -0.00011 0.00000 0.04201 0.04213 -2.78537 D41 1.05593 -0.00076 0.00000 -0.02835 -0.02845 1.02748 D42 -0.80451 -0.00011 0.00000 0.01112 0.01117 -0.79334 D43 1.41966 -0.00022 0.00000 0.04992 0.05002 1.46968 D44 -0.98010 -0.00087 0.00000 -0.02045 -0.02055 -1.00065 D45 -2.84054 -0.00022 0.00000 0.01903 0.01907 -2.82148 D46 -2.88903 -0.00009 0.00000 -0.00207 -0.00210 -2.89114 D47 -0.82920 0.00014 0.00000 -0.00176 -0.00180 -0.83100 D48 1.28579 -0.00011 0.00000 0.00050 0.00046 1.28625 D49 1.21671 -0.00006 0.00000 -0.00390 -0.00386 1.21285 D50 -3.00664 0.00017 0.00000 -0.00359 -0.00355 -3.01019 D51 -0.89165 -0.00009 0.00000 -0.00133 -0.00129 -0.89295 D52 -0.82373 -0.00011 0.00000 -0.00079 -0.00079 -0.82453 D53 1.23610 0.00012 0.00000 -0.00048 -0.00049 1.23561 D54 -2.93210 -0.00013 0.00000 0.00178 0.00177 -2.93032 D55 0.79864 -0.00003 0.00000 -0.01265 -0.01281 0.78583 D56 3.04717 -0.00023 0.00000 0.03273 0.03287 3.08004 D57 -1.21244 -0.00053 0.00000 0.02889 0.02849 -1.18395 D58 -3.08524 0.00078 0.00000 0.05845 0.05846 -3.02678 D59 -0.83671 0.00059 0.00000 0.10382 0.10414 -0.73257 D60 1.18687 0.00028 0.00000 0.09998 0.09976 1.28663 D61 -1.17637 0.00057 0.00000 0.02548 0.02540 -1.15096 D62 1.07216 0.00038 0.00000 0.07086 0.07108 1.14324 D63 3.09574 0.00007 0.00000 0.06702 0.06670 -3.12074 D64 -0.77937 0.00039 0.00000 0.03589 0.03615 -0.74322 D65 1.30862 0.00032 0.00000 0.03490 0.03515 1.34377 D66 -2.90381 0.00030 0.00000 0.02857 0.02883 -2.87498 D67 3.09844 -0.00027 0.00000 -0.03212 -0.03235 3.06608 D68 -1.09676 -0.00034 0.00000 -0.03311 -0.03335 -1.13012 D69 0.97400 -0.00036 0.00000 -0.03944 -0.03968 0.93432 D70 1.11080 -0.00047 0.00000 -0.00496 -0.00497 1.10583 D71 -3.08440 -0.00054 0.00000 -0.00595 -0.00597 -3.09037 D72 -1.01364 -0.00056 0.00000 -0.01228 -0.01229 -1.02593 D73 2.27539 -0.00003 0.00000 -0.35220 -0.35161 1.92378 D74 -1.89796 0.00020 0.00000 -0.35132 -0.35244 -2.25040 D75 0.24958 -0.00086 0.00000 -0.38305 -0.38252 -0.13294 D76 2.68408 -0.00047 0.00000 -0.27950 -0.27951 2.40457 D77 -1.48438 -0.00101 0.00000 -0.27629 -0.27635 -1.76073 D78 0.63760 -0.00050 0.00000 -0.28108 -0.28101 0.35659 D79 1.04807 0.00042 0.00000 -0.02544 -0.02545 1.02262 D80 -3.12696 0.00043 0.00000 -0.01995 -0.01996 3.13627 D81 -1.01745 0.00036 0.00000 -0.01862 -0.01863 -1.03608 D82 -3.06340 -0.00014 0.00000 -0.02505 -0.02509 -3.08849 D83 -0.95525 -0.00013 0.00000 -0.01956 -0.01959 -0.97484 D84 1.15427 -0.00020 0.00000 -0.01823 -0.01827 1.13600 D85 -1.14671 0.00004 0.00000 -0.00638 -0.00633 -1.15304 D86 0.96144 0.00005 0.00000 -0.00088 -0.00084 0.96061 D87 3.07096 -0.00003 0.00000 0.00045 0.00049 3.07145 Item Value Threshold Converged? Maximum Force 0.005564 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 1.340272 0.001800 NO RMS Displacement 0.288536 0.001200 NO Predicted change in Energy=-1.515088D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270552 0.103550 -0.130221 2 1 0 -0.303469 0.097906 0.969326 3 6 0 1.175611 -0.040845 -0.620875 4 1 0 1.637729 -0.953338 -0.220433 5 1 0 1.151517 -0.137550 -1.713952 6 6 0 2.005773 1.183867 -0.205166 7 6 0 1.411477 2.523553 -0.693723 8 6 0 -0.093063 2.612788 -0.423262 9 6 0 -0.865964 1.405230 -0.664141 10 1 0 -1.919822 1.530723 -0.389495 11 6 0 -0.759642 3.912939 -0.816421 12 1 0 -0.158558 4.783525 -0.540092 13 1 0 -0.895381 3.918584 -1.907104 14 1 0 -1.746924 4.003879 -0.357066 15 1 0 1.901172 3.334353 -0.142721 16 6 0 1.683665 2.769213 -2.202457 17 1 0 1.486233 3.813755 -2.468987 18 1 0 2.741762 2.571710 -2.413625 19 1 0 1.059999 2.133656 -2.839245 20 1 0 3.036479 1.096148 -0.573775 21 1 0 2.058644 1.216507 0.889860 22 1 0 -0.886724 -0.735243 -0.480199 23 1 0 -0.824813 1.253148 -1.866246 24 8 0 -0.676896 0.881661 -3.329465 25 6 0 -1.952881 0.701473 -3.805461 26 1 0 -2.098730 1.150748 -4.818580 27 6 0 -2.361095 -0.785070 -3.910932 28 1 0 -2.289720 -1.268392 -2.926961 29 1 0 -3.386129 -0.916355 -4.287970 30 1 0 -1.675051 -1.317943 -4.584183 31 1 0 -2.726827 1.203524 -3.170653 32 35 0 -0.096277 2.945649 1.965854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100055 0.000000 3 C 1.533942 2.176159 0.000000 4 H 2.183275 2.507766 1.098431 0.000000 5 H 2.142105 3.061439 1.097611 1.769891 0.000000 6 C 2.520785 2.809153 1.536848 2.168717 2.179984 7 C 3.000529 3.404488 2.576252 3.516243 2.861802 8 C 2.532519 2.882396 2.947940 3.969136 3.283172 9 C 1.527729 2.166498 2.502205 3.468169 2.748181 10 H 2.196391 2.551854 3.479234 4.342271 3.737705 11 C 3.901477 4.236918 4.406342 5.457403 4.567773 12 H 4.699224 4.924873 5.006104 6.020003 5.226014 13 H 4.254669 4.818900 4.649782 5.744313 4.547452 14 H 4.176566 4.370299 4.997059 6.004045 5.233883 15 H 3.892895 4.070833 3.485259 4.296480 3.883923 16 C 3.901138 4.598346 3.264345 4.217572 2.995177 17 H 4.724589 5.369597 4.286018 5.272962 4.036697 18 H 4.514397 5.180492 3.534435 4.295922 3.218464 19 H 3.637377 4.528636 3.108535 4.089191 2.536343 20 H 3.481155 3.812204 2.181238 2.506340 2.524895 21 H 2.775679 2.614796 2.154763 2.473489 3.071838 22 H 1.098055 1.770720 2.180643 2.547137 2.456381 23 H 2.154661 3.105939 2.688320 3.693427 2.421387 24 O 3.317489 4.385582 3.408704 4.288449 2.644195 25 C 4.085967 5.087578 4.525493 5.336976 3.836099 26 H 5.139997 6.150716 5.455450 6.287389 4.675738 27 C 4.410644 5.369394 4.887395 5.444143 4.193381 28 H 3.712279 4.581814 4.339749 4.780106 3.819988 29 H 5.294704 6.178243 5.918072 6.464161 5.274688 30 H 4.881704 5.892990 5.046292 5.490880 4.197742 31 H 4.060475 4.922854 4.824816 5.692558 4.354539 32 Br 3.535736 3.024175 4.150663 4.794656 4.960249 6 7 8 9 10 6 C 0.000000 7 C 1.544873 0.000000 8 C 2.548430 1.531259 0.000000 9 C 2.916596 2.537373 1.453821 0.000000 10 H 3.945197 3.489387 2.123454 1.096265 0.000000 11 C 3.933064 2.580544 1.513042 2.514578 2.683885 12 H 4.213555 2.756100 2.174865 3.453794 3.702088 13 H 4.334970 2.956349 2.133214 2.804063 3.009069 14 H 4.696624 3.504312 2.162122 2.761045 2.479405 15 H 2.153934 1.095810 2.139236 3.413273 4.232490 16 C 2.570262 1.552647 2.519278 3.275281 4.219692 17 H 3.508721 2.195854 2.849822 3.819855 4.597579 18 H 2.710181 2.174865 3.464024 4.175770 5.187593 19 H 2.955497 2.208806 2.719576 2.995165 3.904374 20 H 1.098144 2.166218 3.480931 3.915706 4.978728 21 H 1.096788 2.152889 2.881620 3.317208 4.190904 22 H 3.482120 3.993379 3.441286 2.148462 2.492011 23 H 3.282713 2.826612 2.113358 1.212386 1.859270 24 O 4.129078 3.742225 3.432736 2.722833 3.257233 25 C 5.372687 4.931713 4.307124 3.397728 3.515334 26 H 6.175081 5.587539 5.047681 4.340949 4.448953 27 C 6.056314 5.960681 5.371522 4.192192 4.237704 28 H 5.645618 5.750223 5.114428 3.780964 3.796130 29 H 7.081866 6.911483 6.183454 4.987296 4.830771 30 H 6.243661 6.278489 5.938568 4.841179 5.076437 31 H 5.584980 5.000322 4.058435 3.128274 2.914302 32 Br 3.497973 3.086233 2.412194 3.143594 3.297726 11 12 13 14 15 11 C 0.000000 12 H 1.093426 0.000000 13 H 1.099111 1.777569 0.000000 14 H 1.092704 1.778835 1.770598 0.000000 15 H 2.805096 2.549606 3.357838 3.715214 0.000000 16 C 3.032977 3.196043 2.838972 4.086417 2.146905 17 H 2.790119 2.714116 2.449242 3.866479 2.411123 18 H 4.075510 4.100501 3.911450 5.140899 2.538744 19 H 3.250963 3.713865 2.806843 4.187811 3.069281 20 H 4.733257 4.879154 5.020302 5.602036 2.546427 21 H 4.257332 4.436707 4.883697 4.879203 2.361418 22 H 4.662059 5.566922 4.867673 4.818131 4.944478 23 H 2.860222 3.829640 2.666683 3.270235 3.838352 24 O 3.938386 4.824295 3.360617 4.441662 4.776764 25 C 4.546614 5.526788 3.882251 4.779093 5.933080 26 H 5.043822 5.938586 4.193526 5.307470 6.529242 27 C 5.849097 6.871898 5.318647 5.995098 7.023957 28 H 5.800148 6.845780 5.467085 5.890317 6.819152 29 H 6.501705 7.546684 5.937086 6.507511 7.950293 30 H 6.511231 7.475449 5.932609 6.796725 7.359335 31 H 4.093062 5.131498 3.510314 4.088823 5.926819 32 Br 3.019397 3.108285 4.072465 3.039810 2.930355 16 17 18 19 20 16 C 0.000000 17 H 1.095941 0.000000 18 H 1.096891 1.766945 0.000000 19 H 1.094710 1.772427 1.789237 0.000000 20 H 2.698492 3.657934 2.376802 3.180448 0.000000 21 H 3.480507 4.284298 3.635415 3.967957 1.764334 22 H 4.674856 5.502689 5.276361 4.193496 4.330620 23 H 2.950246 3.501562 3.841704 2.296637 4.074887 24 O 3.225717 3.743892 3.922022 2.196500 4.629145 25 C 4.479915 4.827004 5.241628 3.473063 5.957623 26 H 4.875453 5.046202 5.588676 3.855054 6.662711 27 C 5.649061 6.166873 6.288803 4.622917 6.618866 28 H 5.710950 6.347896 6.350253 4.775170 6.284658 29 H 6.605723 7.030117 7.295945 5.582958 7.687346 30 H 5.801589 6.387652 6.272875 4.736966 6.641515 31 H 4.779250 5.005549 5.687749 3.913443 6.322262 32 Br 4.535872 4.788085 5.232029 5.008521 4.436725 21 22 23 24 25 21 H 0.000000 22 H 3.789668 0.000000 23 H 3.988959 2.424595 0.000000 24 O 5.039644 3.282792 1.516869 0.000000 25 C 6.197067 3.776005 2.310289 1.373745 0.000000 26 H 7.062179 4.883387 3.217083 2.076411 1.117824 27 C 6.825540 3.734458 3.270356 2.439799 1.545177 28 H 6.296913 2.870416 3.103101 2.717709 2.183024 29 H 7.810543 4.558393 4.139061 3.389916 2.214584 30 H 7.094298 4.219441 3.836742 2.721927 2.182118 31 H 6.276039 3.792537 2.306859 2.081114 1.119835 32 Br 2.965026 4.489649 4.252095 5.712930 6.464625 26 27 28 29 30 26 H 0.000000 27 C 2.154078 0.000000 28 H 3.076840 1.098587 0.000000 29 H 2.492360 1.100040 1.782804 0.000000 30 H 2.515726 1.099035 1.768236 1.782359 0.000000 31 H 1.764357 2.153202 2.522067 2.485350 3.076052 32 Br 7.297947 7.320127 6.819748 8.052857 7.973313 31 32 31 H 0.000000 32 Br 6.028142 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444220 -0.025210 -1.723354 2 1 0 0.474594 -0.308391 -2.257872 3 6 0 -0.537146 1.500486 -1.594539 4 1 0 -0.494290 1.981984 -2.580883 5 1 0 -1.512932 1.741666 -1.153602 6 6 0 0.601556 2.032454 -0.710079 7 6 0 0.645317 1.383807 0.691340 8 6 0 0.510865 -0.139839 0.619363 9 6 0 -0.456637 -0.659180 -0.333432 10 1 0 -0.449730 -1.754825 -0.369642 11 6 0 0.597707 -0.874432 1.939259 12 1 0 1.393875 -0.481323 2.577351 13 1 0 -0.358934 -0.755719 2.467265 14 1 0 0.762869 -1.943476 1.784764 15 1 0 1.616405 1.615021 1.143367 16 6 0 -0.444869 1.957567 1.636329 17 1 0 -0.242495 1.681704 2.677497 18 1 0 -0.430087 3.052856 1.578932 19 1 0 -1.443856 1.592367 1.377401 20 1 0 0.526322 3.122047 -0.595851 21 1 0 1.557228 1.827550 -1.207722 22 1 0 -1.292115 -0.420422 -2.298340 23 1 0 -1.532626 -0.322362 0.112303 24 8 0 -2.901852 0.208042 0.492808 25 6 0 -3.730457 -0.886335 0.546941 26 1 0 -4.419937 -0.857530 1.426326 27 6 0 -4.613837 -1.046282 -0.710687 28 1 0 -3.984709 -1.135339 -1.606880 29 1 0 -5.268759 -1.928544 -0.657969 30 1 0 -5.244399 -0.156153 -0.844623 31 1 0 -3.170234 -1.847970 0.671191 32 35 0 2.684541 -0.737877 -0.238638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9835059 0.3371200 0.3273260 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1081.6476370618 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999387 0.029138 -0.011278 -0.015765 Ang= 4.01 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= 14599308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 170. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1488 176. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 170. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2110 875. Error on total polarization charges = 0.01178 SCF Done: E(RB3LYP) = -3040.12877342 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19762795D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262588. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.36D+02 1.47D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.29D+01 1.36D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.59D-01 1.05D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.74D-03 6.18D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 4.06D-06 2.81D-04. 53 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 3.12D-09 5.39D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 2.10D-12 1.30D-07. 1 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.59D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 537 with 99 vectors. Isotropic polarizability for W= 0.000000 204.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056418 -0.000226664 0.000165159 2 1 0.000101697 0.000018387 0.000070823 3 6 0.000112914 -0.000457892 0.000013729 4 1 -0.000032362 -0.000032294 0.000179201 5 1 0.000160945 0.000272137 0.000498382 6 6 -0.000110428 0.000063295 0.000026622 7 6 0.000106444 0.000019817 0.000372439 8 6 0.000379205 0.000350809 -0.001657947 9 6 -0.000695442 -0.000351163 -0.000060041 10 1 -0.000198176 0.000309739 -0.000545963 11 6 -0.000040002 0.000042158 0.000346361 12 1 -0.000022695 0.000039121 0.000049884 13 1 0.000273205 0.000050917 0.000152307 14 1 -0.000028653 0.000021057 -0.000071363 15 1 -0.000156450 0.000043716 0.000105901 16 6 -0.000037826 0.000033896 -0.000075692 17 1 0.000049889 0.000046602 0.000061585 18 1 0.000022016 -0.000038816 0.000062414 19 1 0.000390869 -0.000154974 0.000178416 20 1 -0.000034841 -0.000012650 -0.000033880 21 1 0.000060971 0.000127546 0.000106995 22 1 0.001298630 -0.000676361 0.000188157 23 1 0.000771424 0.001654438 0.000586757 24 8 -0.002271316 -0.000647540 -0.000274153 25 6 0.000243002 -0.001274411 -0.000037105 26 1 -0.000285457 0.000287940 -0.000599869 27 6 0.001184904 0.000171522 -0.000554061 28 1 -0.000535185 0.000330828 0.000036284 29 1 -0.000046914 0.000053633 -0.000096031 30 1 -0.000382469 0.000248903 0.000153861 31 1 -0.000475661 -0.000275835 -0.000252798 32 35 0.000254178 -0.000037861 0.000903629 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271316 RMS 0.000487528 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004787852 RMS 0.000636565 Search for a saddle point. Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.01986 -0.00200 0.00259 0.00293 0.00331 Eigenvalues --- 0.00440 0.00488 0.00578 0.00624 0.01301 Eigenvalues --- 0.01710 0.02150 0.02787 0.03395 0.03693 Eigenvalues --- 0.03988 0.04023 0.04117 0.04290 0.04406 Eigenvalues --- 0.04464 0.04509 0.04598 0.04680 0.04804 Eigenvalues --- 0.04854 0.05183 0.05249 0.05348 0.05621 Eigenvalues --- 0.05857 0.06067 0.06280 0.06435 0.06923 Eigenvalues --- 0.07060 0.07201 0.07606 0.07814 0.08514 Eigenvalues --- 0.08834 0.09744 0.10384 0.10635 0.11774 Eigenvalues --- 0.12199 0.12432 0.12490 0.12809 0.13393 Eigenvalues --- 0.14223 0.14625 0.15200 0.16183 0.16378 Eigenvalues --- 0.17202 0.17768 0.18942 0.19968 0.22882 Eigenvalues --- 0.23992 0.24290 0.25074 0.25622 0.25900 Eigenvalues --- 0.26992 0.27555 0.27730 0.28189 0.29814 Eigenvalues --- 0.30283 0.32422 0.32749 0.32896 0.33017 Eigenvalues --- 0.33115 0.33149 0.33310 0.33360 0.33518 Eigenvalues --- 0.33549 0.33653 0.33788 0.33884 0.33993 Eigenvalues --- 0.34398 0.34462 0.34973 0.35285 0.42179 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 -0.67405 0.55455 0.27058 -0.12516 0.10400 D55 A62 D13 D64 D66 1 -0.09722 0.08344 0.07453 0.07300 0.07160 RFO step: Lambda0=3.274019129D-06 Lambda=-2.22545542D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.953 Iteration 1 RMS(Cart)= 0.15637761 RMS(Int)= 0.01265756 Iteration 2 RMS(Cart)= 0.02973067 RMS(Int)= 0.00125409 Iteration 3 RMS(Cart)= 0.00119242 RMS(Int)= 0.00109356 Iteration 4 RMS(Cart)= 0.00000379 RMS(Int)= 0.00109356 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00109356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07880 0.00007 0.00000 -0.00274 -0.00274 2.07606 R2 2.89873 -0.00012 0.00000 0.00061 0.00028 2.89901 R3 2.88699 0.00213 0.00000 0.01225 0.01154 2.89853 R4 2.07502 -0.00027 0.00000 -0.00408 -0.00408 2.07095 R5 2.07573 0.00008 0.00000 0.00050 0.00050 2.07624 R6 2.07419 -0.00053 0.00000 -0.00309 -0.00310 2.07109 R7 2.90422 -0.00019 0.00000 -0.00128 -0.00067 2.90355 R8 2.91939 -0.00026 0.00000 -0.00072 0.00005 2.91944 R9 2.07519 -0.00002 0.00000 0.00016 0.00016 2.07535 R10 2.07263 0.00011 0.00000 -0.00147 -0.00147 2.07116 R11 2.89366 0.00027 0.00000 -0.00975 -0.00951 2.88415 R12 2.07078 0.00001 0.00000 0.00065 0.00065 2.07143 R13 2.93408 -0.00015 0.00000 -0.00009 -0.00009 2.93399 R14 2.74732 0.00137 0.00000 0.00806 0.00744 2.75476 R15 2.85923 -0.00008 0.00000 0.00443 0.00443 2.86367 R16 4.55839 0.00089 0.00000 0.08547 0.08547 4.64386 R17 2.07164 0.00009 0.00000 0.00020 0.00020 2.07184 R18 2.29108 0.00086 0.00000 -0.02388 -0.02370 2.26738 R19 2.06627 0.00004 0.00000 -0.00066 -0.00066 2.06561 R20 2.07702 -0.00019 0.00000 -0.00252 -0.00252 2.07450 R21 2.06491 -0.00001 0.00000 -0.00038 -0.00038 2.06453 R22 2.07103 0.00001 0.00000 -0.00040 -0.00040 2.07062 R23 2.07282 0.00002 0.00000 -0.00060 -0.00060 2.07222 R24 2.06870 -0.00023 0.00000 0.00323 0.00323 2.07193 R25 2.86647 0.00153 0.00000 0.09828 0.09814 2.96461 R26 2.59600 0.00086 0.00000 -0.00417 -0.00417 2.59183 R27 2.11238 0.00070 0.00000 0.00650 0.00650 2.11888 R28 2.91996 -0.00082 0.00000 -0.00526 -0.00526 2.91470 R29 2.11618 0.00007 0.00000 0.00178 0.00178 2.11796 R30 2.07603 -0.00015 0.00000 -0.00060 -0.00060 2.07543 R31 2.07877 0.00008 0.00000 0.00070 0.00070 2.07947 R32 2.07687 -0.00047 0.00000 -0.00048 -0.00048 2.07639 A1 1.92564 -0.00063 0.00000 0.00109 0.00156 1.92720 A2 1.91988 -0.00016 0.00000 -0.00877 -0.00875 1.91113 A3 1.87325 0.00015 0.00000 0.00937 0.00914 1.88239 A4 1.91330 0.00088 0.00000 0.01127 0.00984 1.92314 A5 1.93390 -0.00073 0.00000 -0.01414 -0.01374 1.92016 A6 1.89734 0.00049 0.00000 0.00093 0.00181 1.89915 A7 1.93716 0.00013 0.00000 -0.00595 -0.00606 1.93110 A8 1.88193 0.00013 0.00000 -0.00360 -0.00354 1.87839 A9 1.92594 -0.00042 0.00000 0.01054 0.01049 1.93643 A10 1.87454 0.00000 0.00000 -0.00044 -0.00049 1.87406 A11 1.91361 -0.00013 0.00000 -0.00175 -0.00132 1.91229 A12 1.92991 0.00030 0.00000 0.00084 0.00052 1.93043 A13 1.97982 0.00074 0.00000 -0.00330 -0.00368 1.97614 A14 1.93109 -0.00011 0.00000 -0.00124 -0.00135 1.92973 A15 1.89633 -0.00027 0.00000 0.00663 0.00696 1.90329 A16 1.90094 -0.00013 0.00000 0.00067 0.00069 1.90164 A17 1.88438 -0.00038 0.00000 -0.00477 -0.00455 1.87983 A18 1.86738 0.00011 0.00000 0.00226 0.00220 1.86958 A19 1.95266 -0.00022 0.00000 0.00513 0.00528 1.95794 A20 1.88674 -0.00008 0.00000 0.00381 0.00409 1.89082 A21 1.95742 -0.00008 0.00000 -0.00602 -0.00662 1.95080 A22 1.88299 -0.00018 0.00000 0.00341 0.00320 1.88620 A23 1.91204 0.00058 0.00000 -0.01782 -0.01766 1.89437 A24 1.86836 -0.00003 0.00000 0.01267 0.01276 1.88113 A25 2.03162 0.00068 0.00000 -0.00579 -0.00838 2.02324 A26 2.02311 -0.00022 0.00000 0.00405 0.00289 2.02600 A27 1.75614 -0.00063 0.00000 -0.00700 -0.00719 1.74896 A28 2.02247 -0.00019 0.00000 0.05317 0.05359 2.07606 A29 1.85252 -0.00005 0.00000 -0.01879 -0.01800 1.83452 A30 1.70944 0.00024 0.00000 -0.05287 -0.05230 1.65714 A31 2.02930 -0.00170 0.00000 -0.02561 -0.02310 2.00620 A32 1.96561 0.00077 0.00000 0.00026 -0.00020 1.96541 A33 1.79919 0.00121 0.00000 -0.05628 -0.05425 1.74494 A34 1.95463 0.00041 0.00000 -0.00485 -0.00747 1.94716 A35 1.82392 0.00078 0.00000 0.08929 0.08770 1.91162 A36 1.87066 -0.00143 0.00000 0.00354 0.00208 1.87274 A37 1.95662 -0.00002 0.00000 -0.02028 -0.02022 1.93640 A38 1.89302 -0.00011 0.00000 0.06067 0.06055 1.95357 A39 1.93942 0.00013 0.00000 -0.00341 -0.00380 1.93562 A40 1.89081 -0.00003 0.00000 -0.02642 -0.02611 1.86470 A41 1.90095 -0.00004 0.00000 -0.00448 -0.00468 1.89627 A42 1.88089 0.00007 0.00000 -0.00605 -0.00658 1.87431 A43 1.93429 0.00002 0.00000 0.00713 0.00712 1.94141 A44 1.90465 -0.00015 0.00000 0.00125 0.00120 1.90585 A45 1.95359 -0.00003 0.00000 -0.00927 -0.00929 1.94430 A46 1.87399 0.00005 0.00000 0.00218 0.00215 1.87614 A47 1.88519 0.00017 0.00000 0.00974 0.00976 1.89495 A48 1.91032 -0.00005 0.00000 -0.01076 -0.01082 1.89950 A49 1.85021 0.00479 0.00000 0.06112 0.06112 1.91132 A50 1.96331 -0.00022 0.00000 0.00285 0.00285 1.96616 A51 1.97711 0.00048 0.00000 0.00077 0.00076 1.97787 A52 1.96787 0.00045 0.00000 0.00993 0.00992 1.97779 A53 1.86537 -0.00035 0.00000 -0.00810 -0.00811 1.85726 A54 1.81668 -0.00002 0.00000 -0.00670 -0.00672 1.80996 A55 1.86233 -0.00043 0.00000 -0.00024 -0.00027 1.86206 A56 1.92299 -0.00017 0.00000 0.00593 0.00593 1.92892 A57 1.96534 -0.00019 0.00000 -0.00439 -0.00439 1.96095 A58 1.92129 0.00015 0.00000 -0.00223 -0.00224 1.91904 A59 1.89128 -0.00002 0.00000 -0.00411 -0.00410 1.88717 A60 1.87005 0.00028 0.00000 0.00478 0.00477 1.87482 A61 1.89002 -0.00003 0.00000 0.00037 0.00035 1.89038 A62 3.01872 0.00235 0.00000 -0.12467 -0.12161 2.89711 A63 3.07824 -0.00245 0.00000 -0.15335 -0.15247 2.92576 D1 0.98978 -0.00016 0.00000 -0.01381 -0.01371 0.97606 D2 3.03846 0.00000 0.00000 -0.01984 -0.01975 3.01870 D3 -1.13525 0.00020 0.00000 -0.01477 -0.01507 -1.15032 D4 3.10668 -0.00019 0.00000 -0.01670 -0.01720 3.08948 D5 -1.12782 -0.00004 0.00000 -0.02273 -0.02324 -1.15106 D6 0.98166 0.00016 0.00000 -0.01766 -0.01855 0.96310 D7 -1.08236 0.00052 0.00000 -0.01721 -0.01737 -1.09972 D8 0.96632 0.00068 0.00000 -0.02324 -0.02341 0.94292 D9 3.07580 0.00088 0.00000 -0.01817 -0.01872 3.05708 D10 1.21081 -0.00025 0.00000 -0.01050 -0.01122 1.19959 D11 -1.07827 0.00003 0.00000 0.02167 0.02185 -1.05642 D12 -3.08848 0.00068 0.00000 0.04945 0.04936 -3.03912 D13 -0.90957 0.00008 0.00000 -0.01350 -0.01383 -0.92340 D14 3.08454 0.00035 0.00000 0.01867 0.01923 3.10377 D15 1.07433 0.00100 0.00000 0.04645 0.04674 1.12107 D16 -3.02590 0.00013 0.00000 -0.00365 -0.00413 -3.03003 D17 0.96821 0.00040 0.00000 0.02852 0.02893 0.99714 D18 -1.04200 0.00105 0.00000 0.05630 0.05644 -0.98556 D19 -0.97682 0.00014 0.00000 0.03462 0.03443 -0.94240 D20 -3.11910 -0.00014 0.00000 0.03708 0.03720 -3.08190 D21 1.11891 -0.00005 0.00000 0.03109 0.03114 1.15005 D22 -3.11572 0.00033 0.00000 0.03629 0.03599 -3.07974 D23 1.02519 0.00005 0.00000 0.03875 0.03876 1.06395 D24 -1.01999 0.00014 0.00000 0.03276 0.03270 -0.98729 D25 1.10375 0.00022 0.00000 0.03740 0.03708 1.14084 D26 -1.03852 -0.00006 0.00000 0.03986 0.03986 -0.99866 D27 -3.08370 0.00003 0.00000 0.03387 0.03380 -3.04990 D28 0.81374 0.00004 0.00000 0.00312 0.00350 0.81724 D29 2.88462 -0.00037 0.00000 0.01277 0.01325 2.89788 D30 -1.34285 -0.00051 0.00000 0.02722 0.02762 -1.31523 D31 2.97257 0.00031 0.00000 -0.00030 -0.00031 2.97227 D32 -1.23973 -0.00009 0.00000 0.00935 0.00945 -1.23028 D33 0.81598 -0.00023 0.00000 0.02380 0.02382 0.83980 D34 -1.28876 0.00017 0.00000 0.00016 0.00021 -1.28856 D35 0.78212 -0.00023 0.00000 0.00981 0.00996 0.79208 D36 2.83783 -0.00037 0.00000 0.02426 0.02433 2.86216 D37 -0.71227 -0.00036 0.00000 -0.05115 -0.05076 -0.76304 D38 3.10059 -0.00065 0.00000 -0.14419 -0.14326 2.95733 D39 1.27976 -0.00051 0.00000 -0.08049 -0.08000 1.19975 D40 -2.78537 -0.00002 0.00000 -0.06102 -0.06101 -2.84638 D41 1.02748 -0.00031 0.00000 -0.15405 -0.15350 0.87398 D42 -0.79334 -0.00017 0.00000 -0.09036 -0.09025 -0.88359 D43 1.46968 -0.00019 0.00000 -0.06844 -0.06845 1.40123 D44 -1.00065 -0.00048 0.00000 -0.16147 -0.16095 -1.16159 D45 -2.82148 -0.00034 0.00000 -0.09778 -0.09769 -2.91917 D46 -2.89114 0.00010 0.00000 -0.04634 -0.04628 -2.93742 D47 -0.83100 0.00008 0.00000 -0.03866 -0.03860 -0.86960 D48 1.28625 -0.00011 0.00000 -0.05739 -0.05730 1.22895 D49 1.21285 0.00001 0.00000 -0.03542 -0.03560 1.17726 D50 -3.01019 -0.00001 0.00000 -0.02774 -0.02792 -3.03811 D51 -0.89295 -0.00020 0.00000 -0.04647 -0.04661 -0.93956 D52 -0.82453 -0.00006 0.00000 -0.03714 -0.03705 -0.86158 D53 1.23561 -0.00008 0.00000 -0.02946 -0.02937 1.20624 D54 -2.93032 -0.00027 0.00000 -0.04819 -0.04807 -2.97840 D55 0.78583 -0.00014 0.00000 0.04792 0.04784 0.83367 D56 3.08004 -0.00024 0.00000 0.01842 0.01863 3.09867 D57 -1.18395 -0.00129 0.00000 0.07140 0.07024 -1.11370 D58 -3.02678 0.00014 0.00000 0.12199 0.12272 -2.90406 D59 -0.73257 0.00004 0.00000 0.09250 0.09350 -0.63907 D60 1.28663 -0.00101 0.00000 0.14547 0.14512 1.43175 D61 -1.15096 0.00031 0.00000 0.07146 0.07186 -1.07910 D62 1.14324 0.00021 0.00000 0.04196 0.04265 1.18589 D63 -3.12074 -0.00084 0.00000 0.09493 0.09427 -3.02648 D64 -0.74322 0.00040 0.00000 -0.04649 -0.04614 -0.78936 D65 1.34377 0.00028 0.00000 -0.05193 -0.05193 1.29184 D66 -2.87498 0.00037 0.00000 -0.02382 -0.02351 -2.89849 D67 3.06608 -0.00023 0.00000 -0.11625 -0.11680 2.94928 D68 -1.13012 -0.00035 0.00000 -0.12168 -0.12259 -1.25270 D69 0.93432 -0.00026 0.00000 -0.09357 -0.09417 0.84015 D70 1.10583 -0.00025 0.00000 -0.08220 -0.08160 1.02423 D71 -3.09037 -0.00037 0.00000 -0.08764 -0.08739 3.10543 D72 -1.02593 -0.00028 0.00000 -0.05952 -0.05897 -1.08490 D73 1.92378 0.00040 0.00000 0.18566 0.19254 2.11632 D74 -2.25040 -0.00001 0.00000 0.14797 0.13799 -2.11241 D75 -0.13294 -0.00008 0.00000 0.25524 0.25835 0.12541 D76 2.40457 -0.00015 0.00000 -0.10598 -0.10597 2.29860 D77 -1.76073 -0.00042 0.00000 -0.11394 -0.11396 -1.87469 D78 0.35659 -0.00028 0.00000 -0.10614 -0.10613 0.25046 D79 1.02262 0.00058 0.00000 0.04332 0.04332 1.06594 D80 3.13627 0.00030 0.00000 0.03927 0.03927 -3.10765 D81 -1.03608 0.00024 0.00000 0.03520 0.03520 -1.00087 D82 -3.08849 0.00036 0.00000 0.04155 0.04155 -3.04694 D83 -0.97484 0.00009 0.00000 0.03751 0.03750 -0.93734 D84 1.13600 0.00002 0.00000 0.03344 0.03343 1.16943 D85 -1.15304 -0.00000 0.00000 0.03032 0.03033 -1.12271 D86 0.96061 -0.00028 0.00000 0.02628 0.02628 0.98688 D87 3.07145 -0.00034 0.00000 0.02221 0.02221 3.09366 Item Value Threshold Converged? Maximum Force 0.004788 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.767184 0.001800 NO RMS Displacement 0.174196 0.001200 NO Predicted change in Energy=-1.330174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273778 0.162596 -0.187433 2 1 0 -0.328485 0.145674 0.909676 3 6 0 1.180015 0.011141 -0.653252 4 1 0 1.625884 -0.903984 -0.239873 5 1 0 1.169706 -0.093712 -1.744149 6 6 0 2.020492 1.227425 -0.234840 7 6 0 1.419103 2.572452 -0.699542 8 6 0 -0.075285 2.668058 -0.404529 9 6 0 -0.862329 1.479437 -0.709157 10 1 0 -1.914554 1.610534 -0.430465 11 6 0 -0.705546 4.033236 -0.592837 12 1 0 -0.083880 4.815224 -0.149170 13 1 0 -0.825764 4.286461 -1.654224 14 1 0 -1.696128 4.071923 -0.133689 15 1 0 1.924748 3.381237 -0.159405 16 6 0 1.638433 2.807192 -2.218542 17 1 0 1.398640 3.838815 -2.499380 18 1 0 2.694128 2.636421 -2.461055 19 1 0 1.022662 2.129097 -2.821157 20 1 0 3.044076 1.141106 -0.623339 21 1 0 2.091579 1.254092 0.858539 22 1 0 -0.877859 -0.669356 -0.566822 23 1 0 -0.829555 1.268449 -1.889850 24 8 0 -0.654813 0.534978 -3.265579 25 6 0 -1.859460 0.495903 -3.920117 26 1 0 -1.780781 0.824003 -4.989415 27 6 0 -2.497928 -0.907988 -3.940858 28 1 0 -2.695696 -1.256097 -2.918161 29 1 0 -3.446177 -0.928303 -4.498812 30 1 0 -1.808605 -1.626569 -4.405392 31 1 0 -2.623653 1.190617 -3.484781 32 35 0 -0.027649 2.793289 2.049241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098602 0.000000 3 C 1.534093 2.176331 0.000000 4 H 2.179234 2.498560 1.098697 0.000000 5 H 2.138389 3.056905 1.095973 1.768470 0.000000 6 C 2.529779 2.828037 1.536495 2.167635 2.178819 7 C 2.989232 3.396012 2.572862 3.512785 2.874340 8 C 2.522671 2.855463 2.949042 3.959870 3.312395 9 C 1.533838 2.164378 2.515986 3.477373 2.770410 10 H 2.201757 2.541142 3.490565 4.346703 3.760702 11 C 3.915690 4.184837 4.442549 5.471407 4.676942 12 H 4.656659 4.794339 4.993070 5.969997 5.311600 13 H 4.411624 4.895609 4.827365 5.911995 4.814136 14 H 4.160385 4.286548 5.003208 5.983869 5.306515 15 H 3.897942 4.085200 3.486554 4.296383 3.893169 16 C 3.843936 4.553921 3.237002 4.205724 2.976575 17 H 4.653672 5.314500 4.255241 5.258436 4.010929 18 H 4.483038 5.167382 3.528850 4.313845 3.208027 19 H 3.533324 4.436065 3.034849 4.028210 2.474358 20 H 3.486496 3.836038 2.180009 2.518076 2.508835 21 H 2.807193 2.662314 2.159025 2.465902 3.072525 22 H 1.095898 1.773733 2.169191 2.535878 2.431047 23 H 2.104762 3.057620 2.673643 3.670296 2.423583 24 O 3.123914 4.206043 3.235003 4.053034 2.457411 25 C 4.069203 5.078725 4.488408 5.258469 3.776020 26 H 5.076174 6.112983 5.313131 6.095035 4.480996 27 C 4.492348 5.417044 5.018009 5.541041 4.352024 28 H 3.916025 4.713914 4.664423 5.096397 4.203663 29 H 5.462798 6.334443 6.088722 6.623062 5.439769 30 H 4.831975 5.794958 5.068776 5.446962 4.278107 31 H 4.177468 5.066651 4.886369 5.742416 4.366792 32 Br 3.461767 2.898099 4.062299 4.652316 4.915103 6 7 8 9 10 6 C 0.000000 7 C 1.544899 0.000000 8 C 2.548823 1.526228 0.000000 9 C 2.932429 2.529764 1.457757 0.000000 10 H 3.958488 3.480080 2.121777 1.096372 0.000000 11 C 3.928361 2.580584 1.515387 2.561250 2.712481 12 H 4.160292 2.755340 2.162314 3.470885 3.701423 13 H 4.412882 2.981388 2.178115 2.962073 3.137457 14 H 4.681310 3.503323 2.161324 2.783410 2.488820 15 H 2.157258 1.096156 2.137485 3.418606 4.236638 16 C 2.564509 1.552601 2.499366 3.208580 4.153664 17 H 3.512008 2.200798 2.816297 3.726063 4.496988 18 H 2.719391 2.175479 3.449631 4.129909 5.139619 19 H 2.915083 2.203401 2.708516 2.904443 3.822506 20 H 1.098229 2.166816 3.479925 3.921968 4.984533 21 H 1.096012 2.148933 2.879226 3.351719 4.223468 22 H 3.479716 3.975294 3.436393 2.153557 2.508231 23 H 3.295983 2.858971 2.175777 1.199844 1.850419 24 O 4.101477 3.877753 3.615452 2.733196 3.283541 25 C 5.400964 5.043127 4.501211 3.503123 3.663756 26 H 6.100689 5.630217 5.227852 4.426483 4.628234 27 C 6.221790 6.161389 5.582376 4.338072 4.359603 28 H 5.967455 6.042485 5.346391 3.965360 3.875098 29 H 7.260378 7.096526 6.407798 5.180248 5.034184 30 H 6.340407 6.463992 6.120059 4.919844 5.127387 31 H 5.668470 5.100088 4.262038 3.299965 3.163542 32 Br 3.444393 3.114108 2.457425 3.167279 3.332905 11 12 13 14 15 11 C 0.000000 12 H 1.093076 0.000000 13 H 1.097779 1.759310 0.000000 14 H 1.092504 1.775409 1.765102 0.000000 15 H 2.744342 2.467997 3.258716 3.686251 0.000000 16 C 3.104890 3.358699 2.928986 4.131035 2.156745 17 H 2.846103 2.945289 2.421290 3.902360 2.441648 18 H 4.122999 4.220110 3.970296 5.172199 2.538560 19 H 3.402625 3.947053 3.071259 4.288225 3.076774 20 H 4.735506 4.848514 5.092312 5.594549 2.546824 21 H 4.201671 4.292990 4.901034 4.824045 2.364062 22 H 4.705819 5.557468 5.073980 4.830827 4.942458 23 H 3.056414 4.020648 3.027198 3.419725 3.878723 24 O 4.402719 5.325268 4.086480 4.837670 4.940004 25 C 4.991496 6.002438 4.535541 5.210723 6.065339 26 H 5.548441 6.499022 4.901446 5.842450 6.602983 27 C 6.231980 7.277340 5.916682 6.319568 7.228893 28 H 6.111045 7.165880 5.984491 6.094278 7.103809 29 H 6.883645 7.950631 6.492458 6.864345 8.139375 30 H 6.912721 7.911182 6.595364 7.122704 7.552777 31 H 4.485862 5.542069 4.020895 4.515756 6.045237 32 Br 2.996262 2.987372 4.072125 3.030496 3.005937 16 17 18 19 20 16 C 0.000000 17 H 1.095726 0.000000 18 H 1.096571 1.767911 0.000000 19 H 1.096418 1.779898 1.783494 0.000000 20 H 2.701175 3.674864 2.394918 3.145257 0.000000 21 H 3.476477 4.293783 3.646040 3.930443 1.765214 22 H 4.598509 5.407479 5.222582 4.065137 4.320016 23 H 2.926898 3.455888 3.822821 2.244716 4.077411 24 O 3.393851 3.964729 4.034690 2.356406 4.585913 25 C 4.524673 4.879423 5.238877 3.490223 5.943879 26 H 4.827194 5.039652 5.449979 3.776758 6.514785 27 C 5.820516 6.308188 6.458335 4.782485 6.776321 28 H 5.982011 6.549587 6.664146 5.029426 6.630066 29 H 6.708712 7.084871 7.386681 5.668575 7.837419 30 H 6.026825 6.617381 6.498317 4.962952 6.746293 31 H 4.730967 4.915568 5.605101 3.823186 6.349288 32 Br 4.581484 4.880305 5.270242 5.026438 4.394074 21 22 23 24 25 21 H 0.000000 22 H 3.814298 0.000000 23 H 4.010844 2.346876 0.000000 24 O 5.006810 2.963690 1.568804 0.000000 25 C 6.246688 3.683199 2.404063 1.371540 0.000000 26 H 7.026999 4.754442 3.272562 2.079171 1.121266 27 C 6.983722 3.750425 3.424468 2.436231 1.542394 28 H 6.594127 3.029454 3.303519 2.737490 2.184654 29 H 8.008171 4.703600 4.298734 3.384342 2.209281 30 H 7.156718 4.064131 3.958235 2.702350 2.177835 31 H 6.411074 3.875794 2.401802 2.086682 1.120775 32 Br 2.877156 4.422279 4.299375 5.808667 6.653326 26 27 28 29 30 26 H 0.000000 27 C 2.147920 0.000000 28 H 3.074732 1.098272 0.000000 29 H 2.466741 1.100410 1.780204 0.000000 30 H 2.519357 1.098779 1.770885 1.782679 0.000000 31 H 1.763168 2.151268 2.512500 2.488901 3.073818 32 Br 7.516264 7.462105 6.941980 8.271250 8.023044 31 32 31 H 0.000000 32 Br 6.319271 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476572 -0.590370 -1.468117 2 1 0 0.422952 -1.072215 -1.875068 3 6 0 -0.535743 0.881462 -1.896662 4 1 0 -0.489945 0.968428 -2.990954 5 1 0 -1.504668 1.281504 -1.576809 6 6 0 0.614426 1.683290 -1.268172 7 6 0 0.682204 1.548329 0.269328 8 6 0 0.560533 0.097214 0.726311 9 6 0 -0.466287 -0.696154 0.062034 10 1 0 -0.462634 -1.734923 0.412717 11 6 0 0.862094 -0.168666 2.187395 12 1 0 1.770975 0.352017 2.499870 13 1 0 0.053970 0.180865 2.843049 14 1 0 0.991620 -1.237924 2.370358 15 1 0 1.652505 1.930821 0.606631 16 6 0 -0.425206 2.381028 0.969916 17 1 0 -0.248280 2.448253 2.049172 18 1 0 -0.415917 3.402073 0.570106 19 1 0 -1.417817 1.945445 0.805225 20 1 0 0.531314 2.746700 -1.529625 21 1 0 1.565941 1.324052 -1.676596 22 1 0 -1.349752 -1.128746 -1.853733 23 1 0 -1.548117 -0.239909 0.309238 24 8 0 -2.997476 0.332888 0.129217 25 6 0 -3.899919 -0.507142 0.730104 26 1 0 -4.624764 0.038041 1.389356 27 6 0 -4.746907 -1.313601 -0.275489 28 1 0 -4.103557 -1.951644 -0.896136 29 1 0 -5.488350 -1.956348 0.222548 30 1 0 -5.280504 -0.629541 -0.949768 31 1 0 -3.422721 -1.251527 1.418805 32 35 0 2.695309 -0.799168 -0.097200 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9984607 0.3256484 0.3154370 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1076.2439508988 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.38D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.986018 0.166464 -0.007207 0.002427 Ang= 19.18 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14771883. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 2196 973. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2215 2103. Error on total polarization charges = 0.01190 SCF Done: E(RB3LYP) = -3040.12678113 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19770052D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262595. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.84D+02 1.61D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.97D+01 1.46D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 9.36D-01 1.13D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.76D-03 6.42D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.83D-06 3.03D-04. 52 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.84D-09 5.45D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.81D-12 1.20D-07. 1 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.31D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 536 with 99 vectors. Isotropic polarizability for W= 0.000000 210.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116650 -0.000713058 0.001518467 2 1 0.000011828 -0.000120793 0.000252237 3 6 0.000173353 0.000131295 -0.000024953 4 1 -0.000016061 0.000042957 0.000306717 5 1 0.000053281 -0.000107832 0.000358674 6 6 -0.000205560 -0.000046552 0.000164690 7 6 0.000195962 -0.000042366 0.000193918 8 6 0.000998052 0.000828088 -0.001721820 9 6 -0.001448423 -0.000258106 0.000694286 10 1 -0.000232515 -0.000394502 -0.000074429 11 6 -0.000790684 0.000628053 0.000872455 12 1 -0.000202019 -0.000143930 0.000476439 13 1 0.000851340 -0.004223305 -0.002321682 14 1 -0.000199768 -0.000002805 0.000028207 15 1 0.000239720 0.000097321 -0.000380912 16 6 -0.000117271 -0.000441376 -0.000418027 17 1 -0.000248852 -0.000094082 -0.000084788 18 1 0.000218471 0.000193557 0.000115455 19 1 0.000416526 0.000434238 -0.000009596 20 1 -0.000009737 0.000083456 -0.000114366 21 1 0.000079914 -0.000136676 -0.000029050 22 1 0.000361851 -0.000102278 0.000272151 23 1 0.000974963 0.001492351 0.000881283 24 8 -0.000948319 0.002909909 -0.000417178 25 6 0.000178476 0.000472265 -0.001006854 26 1 -0.000127557 0.000245707 0.000028946 27 6 -0.000178927 -0.000597888 -0.000273718 28 1 -0.000006162 0.000138125 -0.000010561 29 1 0.000106682 -0.000089921 -0.000080762 30 1 -0.000449765 0.000152034 0.000119274 31 1 0.000014206 -0.000206013 0.000079863 32 35 0.000190343 -0.000127872 0.000605633 ------------------------------------------------------------------- Cartesian Forces: Max 0.004223305 RMS 0.000752543 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007092966 RMS 0.001501659 Search for a saddle point. Step number 5 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.01728 0.00059 0.00249 0.00270 0.00340 Eigenvalues --- 0.00445 0.00534 0.00645 0.01034 0.01267 Eigenvalues --- 0.01700 0.02071 0.02957 0.03741 0.03946 Eigenvalues --- 0.03998 0.04037 0.04100 0.04345 0.04423 Eigenvalues --- 0.04473 0.04534 0.04645 0.04687 0.04775 Eigenvalues --- 0.04806 0.04958 0.05104 0.05378 0.05540 Eigenvalues --- 0.05679 0.05970 0.06234 0.06362 0.06698 Eigenvalues --- 0.07074 0.07317 0.07583 0.07866 0.08088 Eigenvalues --- 0.08558 0.09953 0.10607 0.11297 0.12146 Eigenvalues --- 0.12208 0.12294 0.12452 0.13015 0.13129 Eigenvalues --- 0.14059 0.14515 0.15191 0.16086 0.16294 Eigenvalues --- 0.17085 0.18058 0.19130 0.20615 0.22872 Eigenvalues --- 0.23639 0.24388 0.24897 0.25668 0.25921 Eigenvalues --- 0.26568 0.27290 0.27541 0.27973 0.29774 Eigenvalues --- 0.30399 0.32713 0.32847 0.32937 0.32973 Eigenvalues --- 0.33052 0.33299 0.33397 0.33465 0.33563 Eigenvalues --- 0.33667 0.33833 0.33883 0.33934 0.34020 Eigenvalues --- 0.34382 0.34485 0.34802 0.35112 0.42006 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 0.64965 -0.59235 -0.23064 0.11743 -0.11514 A62 D55 D60 D41 D68 1 -0.09088 0.08669 -0.08620 0.07593 0.07522 RFO step: Lambda0=2.141316551D-06 Lambda=-4.22228132D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16147215 RMS(Int)= 0.00573752 Iteration 2 RMS(Cart)= 0.01462817 RMS(Int)= 0.00048131 Iteration 3 RMS(Cart)= 0.00008077 RMS(Int)= 0.00048017 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00048017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07606 0.00025 0.00000 0.00201 0.00201 2.07807 R2 2.89901 0.00062 0.00000 0.00091 0.00081 2.89982 R3 2.89853 0.00185 0.00000 -0.00600 -0.00626 2.89228 R4 2.07095 -0.00021 0.00000 0.00150 0.00150 2.07245 R5 2.07624 0.00007 0.00000 -0.00072 -0.00072 2.07552 R6 2.07109 -0.00027 0.00000 0.00087 0.00087 2.07196 R7 2.90355 0.00001 0.00000 0.00020 0.00051 2.90406 R8 2.91944 0.00005 0.00000 -0.00080 -0.00053 2.91891 R9 2.07535 0.00002 0.00000 -0.00021 -0.00021 2.07515 R10 2.07116 -0.00002 0.00000 0.00031 0.00031 2.07147 R11 2.88415 0.00014 0.00000 0.00168 0.00174 2.88589 R12 2.07143 -0.00000 0.00000 -0.00048 -0.00048 2.07096 R13 2.93399 0.00042 0.00000 0.00116 0.00116 2.93515 R14 2.75476 -0.00229 0.00000 -0.00830 -0.00860 2.74616 R15 2.86367 -0.00312 0.00000 -0.00926 -0.00926 2.85440 R16 4.64386 0.00061 0.00000 -0.01154 -0.01154 4.63232 R17 2.07184 0.00016 0.00000 -0.00014 -0.00014 2.07170 R18 2.26738 -0.00021 0.00000 0.00781 0.00786 2.27523 R19 2.06561 -0.00003 0.00000 -0.00010 -0.00010 2.06552 R20 2.07450 0.00117 0.00000 0.00258 0.00258 2.07708 R21 2.06453 0.00020 0.00000 0.00016 0.00016 2.06469 R22 2.07062 -0.00001 0.00000 0.00013 0.00013 2.07075 R23 2.07222 0.00015 0.00000 0.00036 0.00036 2.07258 R24 2.07193 -0.00050 0.00000 -0.00175 -0.00175 2.07018 R25 2.96461 -0.00012 0.00000 -0.04702 -0.04706 2.91755 R26 2.59183 0.00094 0.00000 0.00314 0.00314 2.59498 R27 2.11888 0.00004 0.00000 -0.00182 -0.00182 2.11706 R28 2.91470 0.00056 0.00000 0.00022 0.00022 2.91492 R29 2.11796 -0.00011 0.00000 -0.00069 -0.00069 2.11727 R30 2.07543 -0.00006 0.00000 0.00082 0.00082 2.07625 R31 2.07947 -0.00005 0.00000 -0.00060 -0.00060 2.07888 R32 2.07639 -0.00043 0.00000 -0.00099 -0.00099 2.07540 A1 1.92720 0.00010 0.00000 -0.00248 -0.00236 1.92483 A2 1.91113 -0.00034 0.00000 0.00464 0.00470 1.91582 A3 1.88239 -0.00006 0.00000 -0.00388 -0.00398 1.87841 A4 1.92314 0.00009 0.00000 -0.00168 -0.00223 1.92091 A5 1.92016 -0.00037 0.00000 -0.00022 -0.00001 1.92015 A6 1.89915 0.00058 0.00000 0.00371 0.00398 1.90314 A7 1.93110 -0.00037 0.00000 0.00009 0.00008 1.93118 A8 1.87839 -0.00009 0.00000 0.00603 0.00606 1.88445 A9 1.93643 0.00075 0.00000 -0.00028 -0.00033 1.93610 A10 1.87406 0.00016 0.00000 -0.00101 -0.00103 1.87302 A11 1.91229 -0.00002 0.00000 0.00132 0.00144 1.91372 A12 1.93043 -0.00046 0.00000 -0.00618 -0.00625 1.92418 A13 1.97614 -0.00045 0.00000 -0.00024 -0.00035 1.97579 A14 1.92973 0.00024 0.00000 -0.00150 -0.00155 1.92818 A15 1.90329 -0.00001 0.00000 -0.00236 -0.00224 1.90105 A16 1.90164 -0.00000 0.00000 -0.00111 -0.00110 1.90054 A17 1.87983 0.00030 0.00000 0.00538 0.00544 1.88527 A18 1.86958 -0.00006 0.00000 0.00002 0.00000 1.86959 A19 1.95794 -0.00102 0.00000 -0.00442 -0.00437 1.95358 A20 1.89082 0.00027 0.00000 0.00172 0.00186 1.89268 A21 1.95080 0.00038 0.00000 0.00260 0.00239 1.95319 A22 1.88620 0.00023 0.00000 -0.00017 -0.00024 1.88596 A23 1.89437 0.00065 0.00000 0.00792 0.00801 1.90238 A24 1.88113 -0.00050 0.00000 -0.00803 -0.00802 1.87311 A25 2.02324 0.00215 0.00000 0.01169 0.01078 2.03402 A26 2.02600 0.00204 0.00000 0.00354 0.00335 2.02935 A27 1.74896 -0.00137 0.00000 -0.00337 -0.00345 1.74550 A28 2.07606 -0.00491 0.00000 -0.03607 -0.03561 2.04045 A29 1.83452 0.00076 0.00000 0.00571 0.00605 1.84057 A30 1.65714 0.00182 0.00000 0.03308 0.03320 1.69033 A31 2.00620 -0.00126 0.00000 0.01451 0.01528 2.02148 A32 1.96541 -0.00114 0.00000 0.00555 0.00587 1.97128 A33 1.74494 0.00647 0.00000 0.04360 0.04453 1.78947 A34 1.94716 0.00249 0.00000 0.00687 0.00523 1.95239 A35 1.91162 -0.00605 0.00000 -0.06054 -0.06124 1.85038 A36 1.87274 -0.00052 0.00000 -0.01299 -0.01388 1.85886 A37 1.93640 0.00121 0.00000 0.01673 0.01671 1.95311 A38 1.95357 -0.00692 0.00000 -0.05458 -0.05467 1.89890 A39 1.93562 0.00105 0.00000 0.00524 0.00495 1.94057 A40 1.86470 0.00294 0.00000 0.02005 0.02023 1.88494 A41 1.89627 -0.00027 0.00000 0.00678 0.00658 1.90285 A42 1.87431 0.00221 0.00000 0.00732 0.00696 1.88127 A43 1.94141 -0.00006 0.00000 -0.00454 -0.00454 1.93687 A44 1.90585 -0.00023 0.00000 -0.00128 -0.00130 1.90456 A45 1.94430 0.00053 0.00000 0.00525 0.00524 1.94954 A46 1.87614 0.00006 0.00000 -0.00112 -0.00113 1.87502 A47 1.89495 -0.00027 0.00000 -0.00640 -0.00639 1.88855 A48 1.89950 -0.00004 0.00000 0.00815 0.00813 1.90764 A49 1.91132 0.00146 0.00000 -0.02047 -0.02047 1.89085 A50 1.96616 -0.00023 0.00000 0.00046 0.00045 1.96661 A51 1.97787 0.00085 0.00000 -0.00025 -0.00026 1.97761 A52 1.97779 -0.00026 0.00000 -0.00392 -0.00393 1.97386 A53 1.85726 -0.00012 0.00000 0.00572 0.00572 1.86298 A54 1.80996 0.00003 0.00000 0.00086 0.00086 1.81082 A55 1.86206 -0.00035 0.00000 -0.00239 -0.00239 1.85967 A56 1.92892 -0.00019 0.00000 -0.00837 -0.00836 1.92056 A57 1.96095 0.00004 0.00000 0.00115 0.00115 1.96210 A58 1.91904 0.00029 0.00000 0.00512 0.00512 1.92416 A59 1.88717 0.00006 0.00000 0.00366 0.00366 1.89083 A60 1.87482 0.00000 0.00000 -0.00076 -0.00075 1.87407 A61 1.89038 -0.00021 0.00000 -0.00078 -0.00079 1.88958 A62 2.89711 0.00680 0.00000 0.08561 0.08687 2.98398 A63 2.92576 0.00709 0.00000 0.06289 0.06325 2.98901 D1 0.97606 -0.00013 0.00000 -0.00370 -0.00365 0.97241 D2 3.01870 -0.00018 0.00000 -0.00134 -0.00129 3.01741 D3 -1.15032 -0.00036 0.00000 -0.00525 -0.00530 -1.15562 D4 3.08948 -0.00042 0.00000 -0.00062 -0.00078 3.08870 D5 -1.15106 -0.00048 0.00000 0.00174 0.00158 -1.14949 D6 0.96310 -0.00066 0.00000 -0.00216 -0.00244 0.96067 D7 -1.09972 0.00012 0.00000 0.00278 0.00274 -1.09699 D8 0.94292 0.00006 0.00000 0.00514 0.00509 0.94801 D9 3.05708 -0.00012 0.00000 0.00123 0.00108 3.05816 D10 1.19959 0.00156 0.00000 0.02627 0.02594 1.22553 D11 -1.05642 0.00022 0.00000 -0.00213 -0.00187 -1.05829 D12 -3.03912 -0.00220 0.00000 -0.01247 -0.01255 -3.05167 D13 -0.92340 0.00160 0.00000 0.02742 0.02727 -0.89613 D14 3.10377 0.00025 0.00000 -0.00098 -0.00054 3.10323 D15 1.12107 -0.00216 0.00000 -0.01133 -0.01122 1.10985 D16 -3.03003 0.00163 0.00000 0.02639 0.02615 -3.00388 D17 0.99714 0.00029 0.00000 -0.00201 -0.00166 0.99548 D18 -0.98556 -0.00213 0.00000 -0.01236 -0.01234 -0.99790 D19 -0.94240 -0.00010 0.00000 -0.01680 -0.01685 -0.95924 D20 -3.08190 0.00004 0.00000 -0.01405 -0.01400 -3.09590 D21 1.15005 -0.00002 0.00000 -0.01178 -0.01175 1.13830 D22 -3.07974 -0.00012 0.00000 -0.01762 -0.01770 -3.09744 D23 1.06395 0.00002 0.00000 -0.01487 -0.01486 1.04909 D24 -0.98729 -0.00004 0.00000 -0.01261 -0.01261 -0.99990 D25 1.14084 -0.00003 0.00000 -0.01345 -0.01355 1.12728 D26 -0.99866 0.00011 0.00000 -0.01071 -0.01071 -1.00937 D27 -3.04990 0.00005 0.00000 -0.00844 -0.00846 -3.05836 D28 0.81724 0.00010 0.00000 0.00118 0.00132 0.81856 D29 2.89788 -0.00007 0.00000 -0.00059 -0.00041 2.89746 D30 -1.31523 -0.00028 0.00000 -0.00783 -0.00768 -1.32291 D31 2.97227 0.00010 0.00000 -0.00175 -0.00174 2.97053 D32 -1.23028 -0.00007 0.00000 -0.00352 -0.00348 -1.23376 D33 0.83980 -0.00029 0.00000 -0.01075 -0.01074 0.82905 D34 -1.28856 0.00019 0.00000 0.00059 0.00061 -1.28795 D35 0.79208 0.00002 0.00000 -0.00118 -0.00113 0.79095 D36 2.86216 -0.00020 0.00000 -0.00842 -0.00839 2.85376 D37 -0.76304 -0.00149 0.00000 0.02548 0.02568 -0.73736 D38 2.95733 0.00136 0.00000 0.07195 0.07231 3.02964 D39 1.19975 -0.00056 0.00000 0.03482 0.03504 1.23480 D40 -2.84638 -0.00135 0.00000 0.02612 0.02616 -2.82022 D41 0.87398 0.00150 0.00000 0.07259 0.07279 0.94678 D42 -0.88359 -0.00042 0.00000 0.03546 0.03553 -0.84807 D43 1.40123 -0.00123 0.00000 0.03148 0.03150 1.43273 D44 -1.16159 0.00162 0.00000 0.07795 0.07814 -1.08346 D45 -2.91917 -0.00030 0.00000 0.04082 0.04087 -2.87830 D46 -2.93742 -0.00036 0.00000 0.01441 0.01440 -2.92302 D47 -0.86960 -0.00047 0.00000 0.00947 0.00946 -0.86014 D48 1.22895 -0.00034 0.00000 0.02210 0.02210 1.25105 D49 1.17726 0.00022 0.00000 0.01263 0.01259 1.18985 D50 -3.03811 0.00011 0.00000 0.00769 0.00766 -3.03045 D51 -0.93956 0.00024 0.00000 0.02032 0.02030 -0.91926 D52 -0.86158 -0.00013 0.00000 0.01296 0.01299 -0.84858 D53 1.20624 -0.00023 0.00000 0.00802 0.00806 1.21430 D54 -2.97840 -0.00010 0.00000 0.02066 0.02070 -2.95769 D55 0.83367 0.00027 0.00000 -0.03581 -0.03594 0.79773 D56 3.09867 -0.00016 0.00000 -0.00842 -0.00819 3.09048 D57 -1.11370 -0.00316 0.00000 -0.05927 -0.05963 -1.17333 D58 -2.90406 -0.00017 0.00000 -0.06935 -0.06924 -2.97330 D59 -0.63907 -0.00061 0.00000 -0.04195 -0.04148 -0.68055 D60 1.43175 -0.00360 0.00000 -0.09281 -0.09292 1.33883 D61 -1.07910 0.00047 0.00000 -0.04063 -0.04056 -1.11966 D62 1.18589 0.00003 0.00000 -0.01323 -0.01280 1.17309 D63 -3.02648 -0.00297 0.00000 -0.06409 -0.06424 -3.09072 D64 -0.78936 0.00042 0.00000 0.00624 0.00634 -0.78302 D65 1.29184 0.00036 0.00000 0.00668 0.00653 1.29836 D66 -2.89849 -0.00077 0.00000 -0.01712 -0.01708 -2.91558 D67 2.94928 0.00083 0.00000 0.03716 0.03704 2.98632 D68 -1.25270 0.00077 0.00000 0.03760 0.03722 -1.21548 D69 0.84015 -0.00036 0.00000 0.01380 0.01362 0.85377 D70 1.02423 0.00025 0.00000 0.02057 0.02090 1.04514 D71 3.10543 0.00020 0.00000 0.02100 0.02109 3.12652 D72 -1.08490 -0.00094 0.00000 -0.00280 -0.00252 -1.08742 D73 2.11632 0.00082 0.00000 0.11818 0.12001 2.23633 D74 -2.11241 0.00371 0.00000 0.17121 0.16677 -1.94564 D75 0.12541 -0.00242 0.00000 0.07547 0.07808 0.20349 D76 2.29860 -0.00042 0.00000 -0.02571 -0.02571 2.27289 D77 -1.87469 -0.00013 0.00000 -0.01800 -0.01801 -1.89269 D78 0.25046 -0.00013 0.00000 -0.02442 -0.02442 0.22604 D79 1.06594 -0.00001 0.00000 -0.01957 -0.01957 1.04637 D80 -3.10765 -0.00004 0.00000 -0.01999 -0.01999 -3.12764 D81 -1.00087 -0.00008 0.00000 -0.01666 -0.01666 -1.01753 D82 -3.04694 0.00016 0.00000 -0.01501 -0.01501 -3.06195 D83 -0.93734 0.00014 0.00000 -0.01543 -0.01543 -0.95277 D84 1.16943 0.00010 0.00000 -0.01211 -0.01210 1.15734 D85 -1.12271 0.00000 0.00000 -0.01261 -0.01261 -1.13532 D86 0.98688 -0.00002 0.00000 -0.01302 -0.01303 0.97386 D87 3.09366 -0.00006 0.00000 -0.00970 -0.00970 3.08397 Item Value Threshold Converged? Maximum Force 0.007093 0.000450 NO RMS Force 0.001502 0.000300 NO Maximum Displacement 0.685239 0.001800 NO RMS Displacement 0.169932 0.001200 NO Predicted change in Energy=-2.404863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163302 0.093215 -0.058087 2 1 0 -0.214440 0.120072 1.040060 3 6 0 1.296812 -0.001552 -0.520508 4 1 0 1.791072 -0.871171 -0.066891 5 1 0 1.298565 -0.154702 -1.606192 6 6 0 2.070133 1.277311 -0.162565 7 6 0 1.408720 2.561619 -0.709316 8 6 0 -0.092621 2.592716 -0.431479 9 6 0 -0.817015 1.349915 -0.637635 10 1 0 -1.875279 1.444556 -0.367473 11 6 0 -0.812616 3.871211 -0.790119 12 1 0 -0.261362 4.755770 -0.460913 13 1 0 -0.917875 3.923848 -1.882944 14 1 0 -1.815281 3.894655 -0.356687 15 1 0 1.864272 3.425127 -0.211493 16 6 0 1.644150 2.730274 -2.235294 17 1 0 1.367862 3.737842 -2.565801 18 1 0 2.710804 2.594560 -2.451440 19 1 0 1.061962 2.007477 -2.817297 20 1 0 3.100675 1.220737 -0.537600 21 1 0 2.128167 1.363957 0.928640 22 1 0 -0.721755 -0.788444 -0.395047 23 1 0 -0.784039 1.138738 -1.822514 24 8 0 -0.660243 0.555285 -3.246554 25 6 0 -1.883961 0.653924 -3.861755 26 1 0 -1.819457 1.116545 -4.880035 27 6 0 -2.591125 -0.705880 -4.035506 28 1 0 -2.756409 -1.172347 -3.054565 29 1 0 -3.563077 -0.611628 -4.542097 30 1 0 -1.962204 -1.389156 -4.621816 31 1 0 -2.599787 1.318044 -3.312341 32 35 0 -0.069803 2.940834 1.994889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099665 0.000000 3 C 1.534519 2.175787 0.000000 4 H 2.179380 2.495994 1.098316 0.000000 5 H 2.143629 3.060610 1.096434 1.767863 0.000000 6 C 2.530066 2.829272 1.536763 2.168641 2.174865 7 C 2.998062 3.414106 2.572551 3.513254 2.862677 8 C 2.528226 2.879972 2.944262 3.959765 3.296006 9 C 1.530527 2.165704 2.511663 3.472908 2.770858 10 H 2.202886 2.548292 3.489529 4.346846 3.763686 11 C 3.902658 4.216446 4.418221 5.458245 4.618554 12 H 4.680952 4.872865 5.006353 6.002517 5.278046 13 H 4.309668 4.848452 4.708486 5.799022 4.650136 14 H 4.155617 4.331406 4.989228 5.983550 5.258764 15 H 3.903362 4.100100 3.487066 4.299355 3.883348 16 C 3.867971 4.582080 3.244073 4.206420 2.972926 17 H 4.681496 5.347352 4.262786 5.259911 4.009682 18 H 4.499484 5.183697 3.530959 4.306190 3.204264 19 H 3.574761 4.480034 3.060489 4.047585 2.489533 20 H 3.486371 3.832813 2.179037 2.512509 2.506257 21 H 2.799866 2.654707 2.157729 2.469922 3.069192 22 H 1.096692 1.772654 2.170151 2.535514 2.439302 23 H 2.142810 3.091351 2.706552 3.708523 2.461102 24 O 3.259875 4.331652 3.401685 4.260749 2.651754 25 C 4.212239 5.205775 4.659496 5.498434 3.983706 26 H 5.200120 6.214223 5.474190 6.336663 4.696401 27 C 4.727868 5.664998 5.288416 5.914463 4.618987 28 H 4.159896 4.989780 4.921464 5.449448 4.424500 29 H 5.671121 6.550514 6.337499 6.982961 5.697708 30 H 5.124558 6.114678 5.419166 5.924755 4.609823 31 H 4.245802 5.105724 4.971836 5.882623 4.503007 32 Br 3.511750 2.981496 4.105179 4.716480 4.941919 6 7 8 9 10 6 C 0.000000 7 C 1.544620 0.000000 8 C 2.545606 1.527149 0.000000 9 C 2.926874 2.535205 1.453204 0.000000 10 H 3.954268 3.485590 2.121376 1.096297 0.000000 11 C 3.928407 2.579902 1.510485 2.525907 2.682636 12 H 4.198161 2.768605 2.169825 3.455406 3.684779 13 H 4.346499 2.940427 2.135347 2.861136 3.059439 14 H 4.688776 3.506496 2.160601 2.747940 2.450858 15 H 2.158214 1.095902 2.137927 3.417222 4.234528 16 C 2.566860 1.553216 2.507797 3.242721 4.186670 17 H 3.510405 2.198114 2.828366 3.767454 4.539799 18 H 2.717453 2.175202 3.455349 4.157468 5.166970 19 H 2.932090 2.207010 2.714349 2.951926 3.865993 20 H 1.098120 2.165679 3.477172 3.921095 4.983889 21 H 1.096177 2.152881 2.879526 3.335793 4.208798 22 H 3.480809 3.982538 3.439386 2.154182 2.513497 23 H 3.304684 2.841125 2.127696 1.204002 1.844308 24 O 4.181778 3.839735 3.521075 2.731753 3.249034 25 C 5.450457 4.941550 4.328349 3.466659 3.582622 26 H 6.116313 5.468479 4.995067 4.365468 4.524812 27 C 6.376523 6.143195 5.487464 4.349630 4.311760 28 H 6.136774 6.065558 5.305850 3.995573 3.852926 29 H 7.381154 7.034093 6.261714 5.160748 4.950155 30 H 6.576831 6.502261 6.075324 4.968668 5.112427 31 H 5.633019 4.938658 4.026169 3.214552 3.035320 32 Br 3.464281 3.105248 2.451320 3.165365 3.328566 11 12 13 14 15 11 C 0.000000 12 H 1.093024 0.000000 13 H 1.099144 1.773493 0.000000 14 H 1.092589 1.779620 1.770777 0.000000 15 H 2.774802 2.520146 3.283719 3.712229 0.000000 16 C 3.070174 3.298794 2.848287 4.105193 2.151057 17 H 2.815195 2.849755 2.392799 3.877780 2.426310 18 H 4.099306 4.179330 3.906085 5.153997 2.534526 19 H 3.331216 3.854458 2.909510 4.230198 3.073051 20 H 4.733141 4.879102 5.026480 5.599035 2.548407 21 H 4.229498 4.375511 4.872003 4.858733 2.370225 22 H 4.677256 5.563686 4.945503 4.809229 4.947263 23 H 2.921141 3.900009 2.788979 3.287429 3.851820 24 O 4.129487 5.055985 3.643217 4.564739 4.880652 25 C 4.575332 5.569892 3.942261 4.774155 5.920577 26 H 5.032826 5.932981 4.204326 5.308352 6.379240 27 C 5.886034 6.930738 5.372865 5.941428 7.179057 28 H 5.860335 6.935046 5.542934 5.817111 7.111295 29 H 6.460512 7.507752 5.885468 6.393671 8.031540 30 H 6.608700 7.613547 6.067953 6.792023 7.567707 31 H 4.009270 5.041511 3.414999 3.998783 5.829483 32 Br 3.028802 3.059681 4.089393 3.079997 2.973770 16 17 18 19 20 16 C 0.000000 17 H 1.095793 0.000000 18 H 1.096763 1.767389 0.000000 19 H 1.095493 1.775102 1.788071 0.000000 20 H 2.698580 3.667705 2.387923 3.157899 0.000000 21 H 3.480169 4.292378 3.644007 3.947524 1.765260 22 H 4.622271 5.437457 5.239841 4.106838 4.320660 23 H 2.932487 3.455214 3.837824 2.269807 4.092521 24 O 3.326177 3.834750 4.019304 2.293276 4.682495 25 C 4.405016 4.665233 5.183331 3.406092 6.018129 26 H 4.647079 4.731373 5.348445 3.653933 6.563178 27 C 5.743297 6.130276 6.443028 4.710773 6.952969 28 H 5.938566 6.431055 6.666616 4.974690 6.809361 29 H 6.603397 6.865697 7.349290 5.587990 7.987436 30 H 5.972518 6.450012 6.512874 4.892748 7.008930 31 H 4.600589 4.706908 5.529287 3.758829 6.340656 32 Br 4.569073 4.847886 5.255618 5.030823 4.407285 21 22 23 24 25 21 H 0.000000 22 H 3.808810 0.000000 23 H 4.012545 2.399077 0.000000 24 O 5.085413 3.152853 1.543902 0.000000 25 C 6.288815 3.930549 2.367145 1.373203 0.000000 26 H 7.027493 4.994903 3.228161 2.080157 1.120301 27 C 7.155325 4.093202 3.400810 2.437475 1.542510 28 H 6.793956 3.370494 3.278613 2.723138 2.178988 29 H 8.137699 5.030149 4.264148 3.386231 2.209958 30 H 7.424171 4.445801 3.951507 2.714276 2.181282 31 H 6.351502 4.058928 2.355563 2.085177 1.120410 32 Br 2.907663 4.477092 4.281384 5.788972 6.543807 26 27 28 29 30 26 H 0.000000 27 C 2.151728 0.000000 28 H 3.073963 1.098707 0.000000 29 H 2.478103 1.100095 1.782658 0.000000 30 H 2.523013 1.098256 1.770323 1.781488 0.000000 31 H 1.762720 2.149259 2.508591 2.482712 3.074113 32 Br 7.324883 7.484735 7.045076 8.219193 8.130854 31 32 31 H 0.000000 32 Br 6.099259 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352898 0.177090 -1.737367 2 1 0 0.572532 -0.109941 -2.257419 3 6 0 -0.368917 1.689001 -1.475418 4 1 0 -0.237267 2.245911 -2.412871 5 1 0 -1.355012 1.952528 -1.074995 6 6 0 0.732618 2.085375 -0.479854 7 6 0 0.661873 1.302252 0.849644 8 6 0 0.481359 -0.196671 0.619802 9 6 0 -0.461630 -0.585985 -0.415094 10 1 0 -0.493207 -1.673427 -0.550519 11 6 0 0.550187 -1.074368 1.847187 12 1 0 1.385745 -0.801868 2.497025 13 1 0 -0.379546 -0.954352 2.421042 14 1 0 0.640295 -2.128483 1.574287 15 1 0 1.603029 1.452034 1.390748 16 6 0 -0.484011 1.815183 1.764156 17 1 0 -0.386961 1.411615 2.778295 18 1 0 -0.422953 2.907745 1.838101 19 1 0 -1.468921 1.533017 1.376292 20 1 0 0.684855 3.160635 -0.262133 21 1 0 1.710421 1.891613 -0.935881 22 1 0 -1.195755 -0.101246 -2.381458 23 1 0 -1.548836 -0.259552 -0.013792 24 8 0 -2.980395 0.281763 0.189310 25 6 0 -3.805598 -0.776961 0.478847 26 1 0 -4.438518 -0.595983 1.385342 27 6 0 -4.769153 -1.132328 -0.672071 28 1 0 -4.198341 -1.400830 -1.571647 29 1 0 -5.432567 -1.972739 -0.419485 30 1 0 -5.393505 -0.265348 -0.926427 31 1 0 -3.245931 -1.715122 0.727736 32 35 0 2.695446 -0.761310 -0.267878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9791402 0.3295938 0.3169813 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1075.9946753378 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.979177 -0.202400 0.014973 0.004683 Ang= -23.43 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= 14811852. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 293 249. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-14 for 1442 1408. Error on total polarization charges = 0.01200 SCF Done: E(RB3LYP) = -3040.12916000 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19763599D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262602. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.62D+02 1.54D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.70D+01 1.25D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 9.09D-01 1.15D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.84D-03 6.68D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 4.09D-06 3.20D-04. 52 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 3.11D-09 5.39D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 2.04D-12 1.23D-07. 1 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.55D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 536 with 99 vectors. Isotropic polarizability for W= 0.000000 207.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 0.000405742 -0.000225277 0.000155784 2 1 -0.000053884 0.000250129 -0.000224402 3 6 0.000124491 0.000332385 0.000218149 4 1 0.000095763 -0.000013348 0.000043113 5 1 0.000232768 -0.000454523 -0.000103565 6 6 0.000011325 -0.000078516 -0.000062012 7 6 0.000105245 -0.000115065 -0.000093004 8 6 0.000212025 -0.000031343 0.000458330 9 6 -0.000288376 0.000011476 0.000164918 10 1 -0.000011057 -0.000347962 0.000231911 11 6 0.000057659 0.000141854 -0.000697250 12 1 0.000024334 -0.000023464 -0.000073859 13 1 -0.000083062 -0.000263147 -0.000078885 14 1 -0.000012803 0.000077868 0.000014901 15 1 0.000017594 -0.000099883 0.000157865 16 6 0.000312848 0.000059737 0.000006120 17 1 0.000052856 -0.000012304 -0.000036704 18 1 0.000040223 -0.000011500 0.000038833 19 1 -0.000245313 -0.000018001 -0.000193968 20 1 0.000038490 -0.000004447 0.000040453 21 1 -0.000105933 0.000194039 0.000011658 22 1 -0.000077225 -0.000294539 0.000004437 23 1 -0.000093726 -0.000468372 -0.000591569 24 8 -0.000776849 0.001029548 0.000407217 25 6 0.000232993 0.000606887 -0.000453341 26 1 0.000020951 0.000031363 -0.000037223 27 6 0.000210105 -0.000337287 0.000526788 28 1 -0.000253824 -0.000000093 -0.000242509 29 1 -0.000061194 -0.000036946 0.000033568 30 1 0.000050764 0.000105753 -0.000033532 31 1 -0.000078461 -0.000084948 0.000010642 32 35 -0.000104470 0.000079926 0.000397136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029548 RMS 0.000254034 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002095227 RMS 0.000362560 Search for a saddle point. Step number 6 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01982 -0.00384 0.00241 0.00275 0.00336 Eigenvalues --- 0.00358 0.00474 0.00557 0.00920 0.01244 Eigenvalues --- 0.01714 0.02032 0.02807 0.03178 0.03669 Eigenvalues --- 0.03839 0.04020 0.04039 0.04114 0.04262 Eigenvalues --- 0.04383 0.04479 0.04508 0.04670 0.04696 Eigenvalues --- 0.04788 0.04850 0.05107 0.05307 0.05375 Eigenvalues --- 0.05572 0.05928 0.06075 0.06131 0.06325 Eigenvalues --- 0.06819 0.07138 0.07199 0.07577 0.07875 Eigenvalues --- 0.08437 0.09511 0.10578 0.10692 0.12024 Eigenvalues --- 0.12175 0.12246 0.12496 0.12654 0.13066 Eigenvalues --- 0.13904 0.14662 0.15177 0.16003 0.16324 Eigenvalues --- 0.17116 0.17924 0.19131 0.20118 0.22334 Eigenvalues --- 0.23805 0.24196 0.24913 0.25666 0.25904 Eigenvalues --- 0.26734 0.27477 0.27553 0.28012 0.29854 Eigenvalues --- 0.30687 0.32589 0.32844 0.32942 0.32980 Eigenvalues --- 0.33028 0.33251 0.33356 0.33454 0.33562 Eigenvalues --- 0.33698 0.33743 0.33859 0.33942 0.34043 Eigenvalues --- 0.34371 0.34507 0.35058 0.35556 0.42053 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 A62 1 0.65908 -0.56703 -0.23779 0.12035 -0.11308 D59 A63 D55 D41 D68 1 -0.10747 0.09914 0.09065 0.07171 0.06868 RFO step: Lambda0=1.351284292D-05 Lambda=-3.84606180D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17521663 RMS(Int)= 0.03149782 Iteration 2 RMS(Cart)= 0.13727026 RMS(Int)= 0.01051728 Iteration 3 RMS(Cart)= 0.01569401 RMS(Int)= 0.00019615 Iteration 4 RMS(Cart)= 0.00010338 RMS(Int)= 0.00017822 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07807 -0.00021 0.00000 0.00061 0.00061 2.07868 R2 2.89982 0.00025 0.00000 -0.00117 -0.00114 2.89868 R3 2.89228 0.00060 0.00000 -0.00018 -0.00026 2.89202 R4 2.07245 0.00027 0.00000 0.00052 0.00052 2.07297 R5 2.07552 0.00007 0.00000 0.00026 0.00026 2.07578 R6 2.07196 0.00017 0.00000 0.00079 0.00079 2.07275 R7 2.90406 -0.00012 0.00000 -0.00235 -0.00226 2.90180 R8 2.91891 -0.00006 0.00000 -0.00084 -0.00076 2.91815 R9 2.07515 0.00002 0.00000 0.00000 0.00000 2.07515 R10 2.07147 0.00003 0.00000 0.00052 0.00052 2.07200 R11 2.88589 0.00039 0.00000 0.00221 0.00217 2.88807 R12 2.07096 0.00000 0.00000 -0.00058 -0.00058 2.07038 R13 2.93515 0.00021 0.00000 0.00029 0.00029 2.93544 R14 2.74616 0.00018 0.00000 -0.00213 -0.00222 2.74394 R15 2.85440 0.00016 0.00000 -0.00301 -0.00301 2.85140 R16 4.63232 0.00040 0.00000 0.02914 0.02914 4.66146 R17 2.07170 0.00004 0.00000 0.00053 0.00053 2.07223 R18 2.27523 0.00021 0.00000 0.02010 0.02010 2.29533 R19 2.06552 -0.00003 0.00000 -0.00004 -0.00004 2.06548 R20 2.07708 0.00008 0.00000 0.00112 0.00112 2.07820 R21 2.06469 0.00002 0.00000 0.00000 0.00000 2.06470 R22 2.07075 -0.00001 0.00000 0.00027 0.00027 2.07102 R23 2.07258 0.00003 0.00000 0.00044 0.00044 2.07302 R24 2.07018 0.00025 0.00000 -0.00146 -0.00146 2.06872 R25 2.91755 -0.00071 0.00000 -0.05000 -0.05000 2.86755 R26 2.59498 -0.00004 0.00000 0.00013 0.00013 2.59511 R27 2.11706 0.00005 0.00000 0.00268 0.00268 2.11974 R28 2.91492 0.00024 0.00000 0.00027 0.00027 2.91520 R29 2.11727 -0.00000 0.00000 -0.00300 -0.00300 2.11427 R30 2.07625 -0.00018 0.00000 -0.00201 -0.00201 2.07425 R31 2.07888 0.00003 0.00000 0.00005 0.00005 2.07893 R32 2.07540 -0.00001 0.00000 0.00084 0.00084 2.07624 A1 1.92483 -0.00003 0.00000 -0.00147 -0.00138 1.92346 A2 1.91582 -0.00050 0.00000 -0.00682 -0.00680 1.90902 A3 1.87841 0.00010 0.00000 -0.00632 -0.00633 1.87207 A4 1.92091 0.00047 0.00000 0.00137 0.00110 1.92201 A5 1.92015 -0.00019 0.00000 0.00646 0.00647 1.92662 A6 1.90314 0.00015 0.00000 0.00671 0.00680 1.90994 A7 1.93118 0.00007 0.00000 -0.00005 -0.00007 1.93111 A8 1.88445 0.00012 0.00000 0.00205 0.00204 1.88649 A9 1.93610 -0.00013 0.00000 -0.00712 -0.00711 1.92899 A10 1.87302 -0.00015 0.00000 0.00429 0.00429 1.87731 A11 1.91372 0.00002 0.00000 0.00033 0.00037 1.91409 A12 1.92418 0.00008 0.00000 0.00091 0.00087 1.92504 A13 1.97579 0.00026 0.00000 0.00007 -0.00003 1.97576 A14 1.92818 -0.00013 0.00000 0.00213 0.00215 1.93033 A15 1.90105 0.00008 0.00000 -0.00381 -0.00377 1.89728 A16 1.90054 0.00005 0.00000 0.00053 0.00056 1.90110 A17 1.88527 -0.00033 0.00000 -0.00045 -0.00042 1.88484 A18 1.86959 0.00005 0.00000 0.00156 0.00154 1.87113 A19 1.95358 -0.00022 0.00000 -0.00049 -0.00065 1.95293 A20 1.89268 -0.00011 0.00000 -0.00323 -0.00319 1.88950 A21 1.95319 0.00009 0.00000 0.00356 0.00355 1.95674 A22 1.88596 -0.00005 0.00000 -0.00517 -0.00515 1.88081 A23 1.90238 0.00031 0.00000 0.00836 0.00841 1.91080 A24 1.87311 -0.00002 0.00000 -0.00362 -0.00362 1.86948 A25 2.03402 0.00030 0.00000 0.01166 0.01141 2.04543 A26 2.02935 0.00011 0.00000 -0.00375 -0.00362 2.02573 A27 1.74550 -0.00023 0.00000 -0.01530 -0.01527 1.73024 A28 2.04045 -0.00054 0.00000 -0.00610 -0.00597 2.03448 A29 1.84057 0.00013 0.00000 0.00236 0.00243 1.84299 A30 1.69033 0.00031 0.00000 0.00941 0.00936 1.69969 A31 2.02148 -0.00054 0.00000 0.00032 0.00043 2.02191 A32 1.97128 -0.00030 0.00000 -0.00404 -0.00461 1.96668 A33 1.78947 0.00162 0.00000 0.02592 0.02581 1.81528 A34 1.95239 0.00074 0.00000 0.00450 0.00494 1.95733 A35 1.85038 -0.00116 0.00000 -0.02699 -0.02683 1.82356 A36 1.85886 -0.00036 0.00000 0.00009 0.00002 1.85888 A37 1.95311 0.00006 0.00000 0.00282 0.00281 1.95592 A38 1.89890 -0.00033 0.00000 -0.01074 -0.01074 1.88816 A39 1.94057 0.00014 0.00000 0.00343 0.00342 1.94399 A40 1.88494 0.00014 0.00000 0.00224 0.00224 1.88718 A41 1.90285 -0.00004 0.00000 0.00165 0.00163 1.90448 A42 1.88127 0.00003 0.00000 0.00045 0.00045 1.88173 A43 1.93687 0.00005 0.00000 -0.00190 -0.00191 1.93496 A44 1.90456 -0.00009 0.00000 -0.00223 -0.00224 1.90232 A45 1.94954 0.00010 0.00000 0.00112 0.00112 1.95067 A46 1.87502 -0.00001 0.00000 -0.00072 -0.00073 1.87429 A47 1.88855 -0.00010 0.00000 -0.00175 -0.00175 1.88681 A48 1.90764 0.00004 0.00000 0.00556 0.00556 1.91319 A49 1.89085 0.00084 0.00000 0.15668 0.15668 2.04753 A50 1.96661 0.00008 0.00000 0.00475 0.00458 1.97119 A51 1.97761 -0.00043 0.00000 -0.01526 -0.01530 1.96231 A52 1.97386 0.00024 0.00000 0.00303 0.00309 1.97695 A53 1.86298 0.00017 0.00000 -0.00990 -0.00995 1.85303 A54 1.81082 -0.00000 0.00000 0.00035 0.00040 1.81122 A55 1.85967 -0.00002 0.00000 0.01837 0.01843 1.87810 A56 1.92056 0.00034 0.00000 0.00509 0.00508 1.92564 A57 1.96210 0.00002 0.00000 0.00367 0.00365 1.96575 A58 1.92416 -0.00020 0.00000 -0.01342 -0.01342 1.91074 A59 1.89083 -0.00022 0.00000 0.00046 0.00043 1.89127 A60 1.87407 0.00001 0.00000 0.00154 0.00155 1.87561 A61 1.88958 0.00005 0.00000 0.00277 0.00277 1.89235 A62 2.98398 0.00210 0.00000 -0.03749 -0.03756 2.94642 A63 2.98901 0.00195 0.00000 0.11887 0.11852 3.10753 D1 0.97241 0.00002 0.00000 0.02010 0.02011 0.99253 D2 3.01741 -0.00005 0.00000 0.02645 0.02646 3.04387 D3 -1.15562 0.00004 0.00000 0.02456 0.02452 -1.13111 D4 3.08870 -0.00031 0.00000 0.01151 0.01145 3.10015 D5 -1.14949 -0.00039 0.00000 0.01786 0.01779 -1.13169 D6 0.96067 -0.00030 0.00000 0.01597 0.01585 0.97651 D7 -1.09699 0.00004 0.00000 0.02478 0.02477 -1.07222 D8 0.94801 -0.00003 0.00000 0.03113 0.03111 0.97912 D9 3.05816 0.00006 0.00000 0.02925 0.02917 3.08733 D10 1.22553 0.00029 0.00000 0.00354 0.00352 1.22905 D11 -1.05829 0.00003 0.00000 0.00063 0.00042 -1.05786 D12 -3.05167 -0.00033 0.00000 -0.01236 -0.01224 -3.06390 D13 -0.89613 0.00035 0.00000 0.00892 0.00892 -0.88721 D14 3.10323 0.00010 0.00000 0.00600 0.00583 3.10906 D15 1.10985 -0.00027 0.00000 -0.00698 -0.00683 1.10302 D16 -3.00388 0.00021 0.00000 -0.00411 -0.00411 -3.00799 D17 0.99548 -0.00005 0.00000 -0.00702 -0.00720 0.98828 D18 -0.99790 -0.00042 0.00000 -0.02001 -0.01986 -1.01776 D19 -0.95924 0.00013 0.00000 -0.01737 -0.01736 -0.97661 D20 -3.09590 -0.00002 0.00000 -0.01970 -0.01967 -3.11557 D21 1.13830 -0.00006 0.00000 -0.02054 -0.02053 1.11777 D22 -3.09744 0.00012 0.00000 -0.01279 -0.01281 -3.11025 D23 1.04909 -0.00003 0.00000 -0.01512 -0.01512 1.03397 D24 -0.99990 -0.00007 0.00000 -0.01596 -0.01598 -1.01588 D25 1.12728 0.00024 0.00000 -0.01878 -0.01880 1.10848 D26 -1.00937 0.00009 0.00000 -0.02111 -0.02112 -1.03049 D27 -3.05836 0.00005 0.00000 -0.02196 -0.02197 -3.08033 D28 0.81856 0.00023 0.00000 -0.00496 -0.00494 0.81363 D29 2.89746 -0.00003 0.00000 -0.01374 -0.01373 2.88373 D30 -1.32291 -0.00007 0.00000 -0.01813 -0.01811 -1.34102 D31 2.97053 0.00028 0.00000 -0.00177 -0.00177 2.96875 D32 -1.23376 0.00001 0.00000 -0.01056 -0.01057 -1.24432 D33 0.82905 -0.00003 0.00000 -0.01494 -0.01495 0.81411 D34 -1.28795 0.00019 0.00000 0.00010 0.00012 -1.28783 D35 0.79095 -0.00007 0.00000 -0.00868 -0.00867 0.78228 D36 2.85376 -0.00011 0.00000 -0.01307 -0.01306 2.84071 D37 -0.73736 -0.00039 0.00000 0.02813 0.02822 -0.70914 D38 3.02964 -0.00000 0.00000 0.02758 0.02760 3.05724 D39 1.23480 -0.00026 0.00000 0.02619 0.02615 1.26095 D40 -2.82022 -0.00010 0.00000 0.03574 0.03583 -2.78439 D41 0.94678 0.00029 0.00000 0.03520 0.03521 0.98199 D42 -0.84807 0.00003 0.00000 0.03381 0.03376 -0.81430 D43 1.43273 -0.00021 0.00000 0.03838 0.03847 1.47120 D44 -1.08346 0.00018 0.00000 0.03784 0.03785 -1.04561 D45 -2.87830 -0.00008 0.00000 0.03645 0.03641 -2.84190 D46 -2.92302 0.00008 0.00000 0.02392 0.02389 -2.89913 D47 -0.86014 0.00005 0.00000 0.02051 0.02048 -0.83966 D48 1.25105 0.00011 0.00000 0.02670 0.02667 1.27772 D49 1.18985 0.00008 0.00000 0.01606 0.01608 1.20593 D50 -3.03045 0.00004 0.00000 0.01264 0.01267 -3.01778 D51 -0.91926 0.00011 0.00000 0.01883 0.01886 -0.90040 D52 -0.84858 -0.00001 0.00000 0.01975 0.01975 -0.82883 D53 1.21430 -0.00005 0.00000 0.01634 0.01634 1.23064 D54 -2.95769 0.00002 0.00000 0.02252 0.02253 -2.93517 D55 0.79773 -0.00005 0.00000 -0.03122 -0.03120 0.76653 D56 3.09048 -0.00027 0.00000 -0.03234 -0.03262 3.05786 D57 -1.17333 -0.00100 0.00000 -0.04568 -0.04563 -1.21896 D58 -2.97330 -0.00020 0.00000 -0.02976 -0.02968 -3.00298 D59 -0.68055 -0.00042 0.00000 -0.03089 -0.03110 -0.71165 D60 1.33883 -0.00115 0.00000 -0.04423 -0.04411 1.29472 D61 -1.11966 0.00002 0.00000 -0.01966 -0.01957 -1.13923 D62 1.17309 -0.00021 0.00000 -0.02079 -0.02100 1.15210 D63 -3.09072 -0.00094 0.00000 -0.03412 -0.03400 -3.12472 D64 -0.78302 0.00010 0.00000 0.02834 0.02832 -0.75470 D65 1.29836 0.00009 0.00000 0.02586 0.02583 1.32419 D66 -2.91558 0.00000 0.00000 0.02174 0.02171 -2.89387 D67 2.98632 0.00018 0.00000 0.02133 0.02137 3.00769 D68 -1.21548 0.00018 0.00000 0.01884 0.01888 -1.19660 D69 0.85377 0.00008 0.00000 0.01473 0.01476 0.86853 D70 1.04514 0.00002 0.00000 0.01500 0.01499 1.06013 D71 3.12652 0.00002 0.00000 0.01251 0.01251 3.13903 D72 -1.08742 -0.00007 0.00000 0.00840 0.00838 -1.07903 D73 2.23633 0.00026 0.00000 -0.22806 -0.22653 2.00980 D74 -1.94564 0.00055 0.00000 -0.23686 -0.23702 -2.18265 D75 0.20349 -0.00052 0.00000 -0.25690 -0.25827 -0.05479 D76 2.27289 0.00011 0.00000 -0.32140 -0.32138 1.95151 D77 -1.89269 0.00007 0.00000 -0.34236 -0.34238 -2.23507 D78 0.22604 -0.00010 0.00000 -0.32725 -0.32726 -0.10122 D79 1.04637 0.00009 0.00000 0.00443 0.00436 1.05072 D80 -3.12764 0.00006 0.00000 0.01103 0.01097 -3.11667 D81 -1.01753 -0.00001 0.00000 0.00763 0.00757 -1.00997 D82 -3.06195 0.00003 0.00000 -0.00687 -0.00681 -3.06876 D83 -0.95277 -0.00000 0.00000 -0.00027 -0.00020 -0.95297 D84 1.15734 -0.00007 0.00000 -0.00367 -0.00360 1.15373 D85 -1.13532 0.00009 0.00000 -0.00279 -0.00280 -1.13812 D86 0.97386 0.00006 0.00000 0.00381 0.00382 0.97767 D87 3.08397 -0.00001 0.00000 0.00041 0.00041 3.08438 Item Value Threshold Converged? Maximum Force 0.002095 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 1.066551 0.001800 NO RMS Displacement 0.296375 0.001200 NO Predicted change in Energy=-1.436556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256391 0.196739 0.124198 2 1 0 -0.187709 0.276298 1.219153 3 6 0 1.135853 -0.028428 -0.479012 4 1 0 1.604486 -0.923564 -0.048066 5 1 0 1.016519 -0.202928 -1.555300 6 6 0 2.032867 1.193529 -0.233747 7 6 0 1.428422 2.509430 -0.770090 8 6 0 -0.039672 2.664950 -0.374854 9 6 0 -0.873812 1.478226 -0.440319 10 1 0 -1.885873 1.662850 -0.060672 11 6 0 -0.693443 3.971084 -0.753480 12 1 0 -0.045989 4.828147 -0.551223 13 1 0 -0.904750 3.948991 -1.832498 14 1 0 -1.642489 4.108065 -0.229741 15 1 0 1.983168 3.346020 -0.331105 16 6 0 1.565117 2.629651 -2.312756 17 1 0 1.361370 3.654267 -2.644008 18 1 0 2.596860 2.391471 -2.599427 19 1 0 0.874570 1.959631 -2.834897 20 1 0 3.021453 1.044524 -0.688021 21 1 0 2.185782 1.306426 0.846105 22 1 0 -0.912045 -0.653693 -0.099894 23 1 0 -0.986868 1.251564 -1.628251 24 8 0 -0.916517 0.761491 -3.062655 25 6 0 -2.104223 0.604443 -3.733898 26 1 0 -2.237176 1.344495 -4.566301 27 6 0 -2.237679 -0.792187 -4.375303 28 1 0 -2.192015 -1.571950 -3.604131 29 1 0 -3.177044 -0.912918 -4.935020 30 1 0 -1.398733 -0.960493 -5.064494 31 1 0 -3.002439 0.766971 -3.086935 32 35 0 0.249943 3.140251 2.028271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099988 0.000000 3 C 1.533918 2.174498 0.000000 4 H 2.178903 2.501495 1.098454 0.000000 5 H 2.144934 3.062256 1.096852 1.771095 0.000000 6 C 2.522382 2.807702 1.535567 2.167964 2.174754 7 C 2.997813 3.399389 2.571196 3.512516 2.853613 8 C 2.527465 2.875488 2.940576 3.960742 3.276235 9 C 1.530391 2.160837 2.512022 3.473388 2.764564 10 H 2.199743 2.538551 3.488016 4.344227 3.760175 11 C 3.899617 4.218826 4.406558 5.453042 4.581404 12 H 4.685125 4.886066 4.998828 6.004949 5.239161 13 H 4.281170 4.828602 4.670743 5.763876 4.583290 14 H 4.164734 4.347197 4.989178 5.991089 5.235656 15 H 3.891130 4.066842 3.482344 4.295679 3.876609 16 C 3.895598 4.591846 3.257647 4.213752 2.982985 17 H 4.715358 5.360441 4.277885 5.268259 4.022705 18 H 4.513979 5.177773 3.533639 4.299268 3.212255 19 H 3.625342 4.516345 3.093678 4.075785 2.516780 20 H 3.481766 3.811326 2.179541 2.508128 2.515566 21 H 2.777906 2.614152 2.154094 2.471902 3.067910 22 H 1.096966 1.769020 2.174528 2.531492 2.457795 23 H 2.171941 3.114082 2.732228 3.734071 2.476778 24 O 3.303141 4.370407 3.392846 4.275818 2.634170 25 C 4.297163 5.321036 4.636043 5.447448 3.890651 26 H 5.219352 6.229995 5.474319 6.349560 4.695442 27 C 5.014876 6.053261 5.210098 5.788305 4.346199 28 H 4.557997 5.540517 4.819080 5.242083 4.045568 29 H 5.946195 6.944365 6.264137 6.837066 5.432547 30 H 5.437523 6.517703 5.321608 5.846815 4.326869 31 H 4.263487 5.167771 4.955742 5.772036 4.408927 32 Br 3.542051 3.008062 4.136645 4.760310 4.960490 6 7 8 9 10 6 C 0.000000 7 C 1.544220 0.000000 8 C 2.545664 1.528299 0.000000 9 C 2.927884 2.544094 1.452029 0.000000 10 H 3.950537 3.493497 2.123999 1.096579 0.000000 11 C 3.926538 2.576629 1.508894 2.518917 2.688832 12 H 4.199152 2.756490 2.170384 3.452472 3.693903 13 H 4.333378 2.940194 2.126464 2.836159 3.054244 14 H 4.690712 3.504013 2.161634 2.747956 2.463108 15 H 2.155265 1.095597 2.134866 3.415101 4.227964 16 C 2.569730 1.553369 2.516358 3.283317 4.232720 17 H 3.509344 2.196978 2.844420 3.819350 4.602602 18 H 2.711013 2.173852 3.460465 4.188236 5.202985 19 H 2.948652 2.207365 2.717559 3.003764 3.924851 20 H 1.098121 2.165741 3.477692 3.927155 4.985754 21 H 1.096453 2.152417 2.879057 3.323480 4.186605 22 H 3.478887 3.991528 3.442387 2.159266 2.513215 23 H 3.326681 2.855222 2.113254 1.214636 1.853286 24 O 4.109530 3.716165 3.408267 2.718857 3.280854 25 C 5.451017 4.989260 4.448734 3.622854 3.828902 26 H 6.084988 5.404156 4.913335 4.347456 4.530503 27 C 6.271611 6.110526 5.725960 4.743312 4.976646 28 H 6.070995 6.147928 5.745618 4.588131 4.807677 29 H 7.326818 7.090094 6.590854 5.587915 5.662241 30 H 6.304903 6.202829 6.081415 5.254131 5.670755 31 H 5.803183 5.294947 4.442488 3.470089 3.347773 32 Br 3.476387 3.101221 2.466738 3.181051 3.332883 11 12 13 14 15 11 C 0.000000 12 H 1.093006 0.000000 13 H 1.099736 1.775402 0.000000 14 H 1.092591 1.780640 1.771551 0.000000 15 H 2.780891 2.522425 3.310261 3.706262 0.000000 16 C 3.054812 3.245311 2.841047 4.100414 2.148230 17 H 2.810111 2.781798 2.425018 3.880436 2.414781 18 H 4.090085 4.137291 3.908366 5.151135 2.536349 19 H 3.291946 3.780341 2.851024 4.211674 3.069208 20 H 4.729640 4.872753 5.016058 5.598899 2.549963 21 H 4.236627 4.397254 4.869235 4.864390 2.363645 22 H 4.675845 5.568152 4.917994 4.819206 4.943017 23 H 2.871778 3.851907 2.706394 3.247348 3.858814 24 O 3.960245 4.858271 3.416662 4.444322 4.748613 25 C 4.712480 5.674982 4.029896 4.976715 5.983478 26 H 4.880542 5.749607 4.004053 5.176556 6.305100 27 C 6.179888 7.142495 5.542682 6.446116 7.162111 28 H 6.410707 7.408571 5.939405 6.629560 7.234036 29 H 6.892534 7.872802 6.198962 7.050163 8.121722 30 H 6.588075 7.463772 5.898547 7.008890 7.237975 31 H 4.587245 5.627040 4.012376 4.601732 6.253189 32 Br 3.052605 3.096830 4.110099 3.101061 2.934802 16 17 18 19 20 16 C 0.000000 17 H 1.095937 0.000000 18 H 1.096998 1.767223 0.000000 19 H 1.094720 1.773471 1.791148 0.000000 20 H 2.696907 3.659580 2.376556 3.171058 0.000000 21 H 3.480596 4.286362 3.635656 3.961783 1.766488 22 H 4.670486 5.495402 5.275709 4.183504 4.324609 23 H 2.979982 3.509838 3.884028 2.328585 4.122322 24 O 3.195446 3.705696 3.900670 2.166889 4.607234 25 C 4.425513 4.743376 5.155644 3.393810 5.978595 26 H 4.602991 4.688261 5.322843 3.613740 6.540965 27 C 5.515825 5.976745 6.054929 4.430739 6.680421 28 H 5.782485 6.392317 6.296940 4.740014 6.521494 29 H 6.474114 6.834114 7.050670 5.392368 7.764661 30 H 5.407920 5.896858 5.768620 4.320433 6.535416 31 H 4.993145 5.251237 5.850539 4.064131 6.489924 32 Br 4.564527 4.830079 5.242545 5.043255 4.410394 21 22 23 24 25 21 H 0.000000 22 H 3.785963 0.000000 23 H 4.023823 2.443661 0.000000 24 O 5.019922 3.283401 1.517444 0.000000 25 C 6.314535 4.026187 2.470020 1.373273 0.000000 26 H 6.989860 5.069272 3.194377 2.084463 1.121717 27 C 7.157812 4.478349 3.645235 2.425372 1.542655 28 H 6.874209 3.842030 3.650851 2.713861 2.182025 29 H 8.191874 5.345640 4.518471 3.379258 2.212696 30 H 7.274809 4.997825 4.107383 2.684236 2.171917 31 H 6.532798 3.912857 2.534782 2.086071 1.118825 32 Br 2.916831 4.502589 4.297324 5.739046 6.721236 26 27 28 29 30 26 H 0.000000 27 C 2.145201 0.000000 28 H 3.071394 1.097644 0.000000 29 H 2.472897 1.100121 1.782098 0.000000 30 H 2.502829 1.098700 1.770829 1.783653 0.000000 31 H 1.762863 2.162342 2.528801 2.503584 3.076808 32 Br 7.273162 7.915686 7.738989 8.755561 8.357126 31 32 31 H 0.000000 32 Br 6.509668 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287570 0.813252 -1.595786 2 1 0 0.679235 0.856864 -2.118624 3 6 0 -0.466183 2.051430 -0.708139 4 1 0 -0.382128 2.970446 -1.303912 5 1 0 -1.477287 2.023340 -0.283915 6 6 0 0.582044 2.065170 0.413912 7 6 0 0.565021 0.785519 1.278097 8 6 0 0.515319 -0.479606 0.422126 9 6 0 -0.347995 -0.457537 -0.745174 10 1 0 -0.257226 -1.371801 -1.343812 11 6 0 0.609500 -1.788338 1.167184 12 1 0 1.375412 -1.762949 1.946540 13 1 0 -0.361027 -1.980492 1.647364 14 1 0 0.816961 -2.619062 0.488499 15 1 0 1.489411 0.755593 1.865414 16 6 0 -0.617213 0.776045 2.285662 17 1 0 -0.476951 -0.001934 3.044711 18 1 0 -0.649756 1.740685 2.807020 19 1 0 -1.574606 0.595596 1.786413 20 1 0 0.438750 2.937132 1.065847 21 1 0 1.577687 2.156749 -0.036108 22 1 0 -1.071025 0.776640 -2.362723 23 1 0 -1.474138 -0.453428 -0.290065 24 8 0 -2.871368 -0.154018 0.220562 25 6 0 -3.865822 -1.042715 -0.106788 26 1 0 -4.252387 -1.612064 0.779021 27 6 0 -5.090070 -0.349364 -0.739454 28 1 0 -4.799597 0.170864 -1.661306 29 1 0 -5.898890 -1.055207 -0.980001 30 1 0 -5.483197 0.405549 -0.044689 31 1 0 -3.528607 -1.843467 -0.811665 32 35 0 2.819946 -0.448573 -0.456810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0679497 0.3117574 0.3053395 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1071.8908174360 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.40D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973658 -0.227804 0.002151 -0.009472 Ang= -26.36 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= 14838528. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2211. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1552 743. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2211. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-14 for 1718 1700. Error on total polarization charges = 0.01203 SCF Done: E(RB3LYP) = -3040.12876761 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19760219D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262602. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.57D+02 1.52D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.51D+01 1.33D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 9.32D-01 1.19D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 3.06D-03 6.89D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 4.57D-06 3.24D-04. 51 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 3.40D-09 6.55D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 2.24D-12 1.54D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.77D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 536 with 99 vectors. Isotropic polarizability for W= 0.000000 208.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129332 0.000066003 -0.000007577 2 1 0.000217278 -0.000061898 -0.000049543 3 6 0.000238478 -0.000137495 0.000188802 4 1 0.000067456 -0.000043011 -0.000122822 5 1 -0.000143411 -0.000304958 0.000149621 6 6 0.000084095 0.000081961 -0.000091023 7 6 -0.000068661 -0.000270943 0.000087446 8 6 0.000255165 -0.000271139 -0.000385451 9 6 -0.000000740 -0.000599180 0.000273461 10 1 0.000036781 0.000375348 -0.000325229 11 6 -0.000047350 0.000126834 -0.000276362 12 1 -0.000031969 0.000055637 -0.000062053 13 1 -0.000063653 0.000000393 0.000101918 14 1 0.000067830 0.000051913 0.000108094 15 1 -0.000137173 -0.000074725 0.000120999 16 6 0.000344855 0.000250795 -0.000014376 17 1 0.000087345 0.000154095 0.000061912 18 1 0.000028567 0.000033797 0.000024493 19 1 0.000068840 -0.000402868 -0.000180931 20 1 0.000026336 0.000006642 0.000081431 21 1 0.000255780 0.000242316 -0.000104639 22 1 -0.000019144 -0.000202361 -0.000558148 23 1 0.000479292 0.001160152 0.000228447 24 8 -0.000292639 -0.000400899 -0.000067347 25 6 0.000541144 0.000712281 -0.001280473 26 1 -0.000397356 0.000324811 0.000586975 27 6 -0.000003406 0.000265442 0.000418296 28 1 -0.000097086 -0.000183681 0.000307072 29 1 0.000100251 0.000116312 -0.000030319 30 1 -0.000695980 -0.000405357 0.000101907 31 1 0.000059857 -0.000990705 0.000022521 32 35 -0.000831451 0.000324489 0.000692900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280473 RMS 0.000334876 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004605326 RMS 0.000601361 Search for a saddle point. Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02226 -0.00612 0.00031 0.00281 0.00322 Eigenvalues --- 0.00375 0.00539 0.00585 0.00879 0.01113 Eigenvalues --- 0.01660 0.01998 0.02767 0.03024 0.03727 Eigenvalues --- 0.03944 0.03999 0.04027 0.04218 0.04296 Eigenvalues --- 0.04377 0.04499 0.04538 0.04592 0.04699 Eigenvalues --- 0.04793 0.04821 0.05086 0.05262 0.05400 Eigenvalues --- 0.05550 0.05916 0.06054 0.06223 0.06363 Eigenvalues --- 0.06879 0.07004 0.07251 0.07641 0.07866 Eigenvalues --- 0.08735 0.09833 0.10556 0.10752 0.12008 Eigenvalues --- 0.12152 0.12414 0.12544 0.12917 0.13475 Eigenvalues --- 0.14032 0.14659 0.15225 0.16185 0.16259 Eigenvalues --- 0.17337 0.17832 0.19185 0.20228 0.23199 Eigenvalues --- 0.24066 0.24282 0.24980 0.25815 0.25884 Eigenvalues --- 0.26713 0.27457 0.27545 0.28086 0.29936 Eigenvalues --- 0.30952 0.32535 0.32814 0.32943 0.32957 Eigenvalues --- 0.33029 0.33079 0.33362 0.33456 0.33508 Eigenvalues --- 0.33671 0.33794 0.33835 0.33932 0.34063 Eigenvalues --- 0.34391 0.34530 0.35099 0.35934 0.41646 Eigenvectors required to have negative eigenvalues: R25 R16 R18 A49 R14 1 0.65815 -0.53015 -0.27736 0.22345 0.12263 D59 A62 A63 D55 D38 1 -0.10590 -0.10262 0.08841 0.07737 0.06406 RFO step: Lambda0=1.352440690D-04 Lambda=-6.45310467D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.17931058 RMS(Int)= 0.02230137 Iteration 2 RMS(Cart)= 0.09866000 RMS(Int)= 0.00435802 Iteration 3 RMS(Cart)= 0.00701506 RMS(Int)= 0.00011406 Iteration 4 RMS(Cart)= 0.00002348 RMS(Int)= 0.00011297 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07868 -0.00004 0.00000 -0.00107 -0.00107 2.07761 R2 2.89868 0.00012 0.00000 0.00102 0.00104 2.89972 R3 2.89202 0.00045 0.00000 0.00112 0.00112 2.89314 R4 2.07297 0.00028 0.00000 0.00023 0.00023 2.07319 R5 2.07578 0.00002 0.00000 -0.00007 -0.00007 2.07571 R6 2.07275 -0.00009 0.00000 0.00120 0.00120 2.07395 R7 2.90180 0.00048 0.00000 0.00154 0.00157 2.90337 R8 2.91815 0.00003 0.00000 -0.00062 -0.00062 2.91753 R9 2.07515 -0.00001 0.00000 -0.00020 -0.00020 2.07495 R10 2.07200 -0.00004 0.00000 -0.00009 -0.00009 2.07190 R11 2.88807 0.00052 0.00000 0.00210 0.00209 2.89015 R12 2.07038 -0.00008 0.00000 0.00043 0.00043 2.07081 R13 2.93544 0.00015 0.00000 -0.00136 -0.00136 2.93408 R14 2.74394 -0.00020 0.00000 0.01464 0.01461 2.75854 R15 2.85140 0.00026 0.00000 0.00663 0.00663 2.85803 R16 4.66146 0.00064 0.00000 -0.12923 -0.12923 4.53223 R17 2.07223 -0.00008 0.00000 0.00017 0.00017 2.07240 R18 2.29533 -0.00035 0.00000 -0.03984 -0.03984 2.25549 R19 2.06548 0.00001 0.00000 0.00045 0.00045 2.06593 R20 2.07820 -0.00009 0.00000 -0.00147 -0.00147 2.07672 R21 2.06470 0.00001 0.00000 0.00105 0.00105 2.06575 R22 2.07102 0.00011 0.00000 -0.00037 -0.00037 2.07066 R23 2.07302 0.00001 0.00000 -0.00069 -0.00069 2.07233 R24 2.06872 0.00029 0.00000 0.00289 0.00289 2.07161 R25 2.86755 0.00011 0.00000 0.09249 0.09249 2.96005 R26 2.59511 0.00038 0.00000 -0.00584 -0.00584 2.58927 R27 2.11974 -0.00017 0.00000 0.00034 0.00034 2.12008 R28 2.91520 -0.00009 0.00000 0.00139 0.00139 2.91659 R29 2.11427 -0.00018 0.00000 0.00546 0.00546 2.11974 R30 2.07425 0.00034 0.00000 0.00308 0.00308 2.07733 R31 2.07893 -0.00008 0.00000 0.00040 0.00040 2.07932 R32 2.07624 -0.00053 0.00000 -0.00224 -0.00224 2.07400 A1 1.92346 -0.00046 0.00000 -0.00008 -0.00003 1.92343 A2 1.90902 0.00001 0.00000 0.00440 0.00443 1.91344 A3 1.87207 0.00025 0.00000 0.00401 0.00399 1.87606 A4 1.92201 0.00053 0.00000 -0.00001 -0.00016 1.92185 A5 1.92662 -0.00013 0.00000 -0.00544 -0.00542 1.92119 A6 1.90994 -0.00022 0.00000 -0.00272 -0.00268 1.90726 A7 1.93111 0.00025 0.00000 0.00168 0.00169 1.93280 A8 1.88649 -0.00010 0.00000 -0.00297 -0.00301 1.88348 A9 1.92899 -0.00052 0.00000 0.00427 0.00428 1.93327 A10 1.87731 -0.00021 0.00000 -0.00522 -0.00521 1.87210 A11 1.91409 0.00006 0.00000 0.00000 -0.00000 1.91409 A12 1.92504 0.00053 0.00000 0.00197 0.00196 1.92700 A13 1.97576 0.00016 0.00000 -0.00210 -0.00222 1.97353 A14 1.93033 0.00008 0.00000 -0.00114 -0.00114 1.92919 A15 1.89728 0.00003 0.00000 0.00549 0.00555 1.90283 A16 1.90110 -0.00004 0.00000 -0.00033 -0.00027 1.90083 A17 1.88484 -0.00018 0.00000 0.00014 0.00015 1.88499 A18 1.87113 -0.00006 0.00000 -0.00203 -0.00205 1.86908 A19 1.95293 0.00006 0.00000 0.00054 0.00039 1.95332 A20 1.88950 0.00009 0.00000 0.00170 0.00176 1.89126 A21 1.95674 -0.00035 0.00000 -0.00658 -0.00657 1.95017 A22 1.88081 -0.00021 0.00000 0.00023 0.00024 1.88105 A23 1.91080 0.00047 0.00000 -0.00314 -0.00307 1.90772 A24 1.86948 -0.00008 0.00000 0.00794 0.00792 1.87740 A25 2.04543 0.00013 0.00000 -0.01652 -0.01679 2.02864 A26 2.02573 0.00001 0.00000 0.00184 0.00148 2.02721 A27 1.73024 0.00057 0.00000 0.02532 0.02535 1.75558 A28 2.03448 -0.00006 0.00000 -0.00846 -0.00865 2.02583 A29 1.84299 -0.00041 0.00000 0.00429 0.00447 1.84747 A30 1.69969 -0.00029 0.00000 0.00897 0.00890 1.70859 A31 2.02191 -0.00035 0.00000 -0.00336 -0.00345 2.01846 A32 1.96668 0.00065 0.00000 0.00013 -0.00023 1.96645 A33 1.81528 -0.00002 0.00000 -0.00476 -0.00481 1.81046 A34 1.95733 -0.00041 0.00000 -0.01103 -0.01078 1.94655 A35 1.82356 0.00102 0.00000 0.01387 0.01399 1.83755 A36 1.85888 -0.00090 0.00000 0.00848 0.00853 1.86740 A37 1.95592 0.00011 0.00000 -0.00012 -0.00013 1.95579 A38 1.88816 0.00005 0.00000 0.00918 0.00918 1.89734 A39 1.94399 -0.00007 0.00000 -0.00466 -0.00466 1.93933 A40 1.88718 -0.00004 0.00000 -0.00150 -0.00152 1.88566 A41 1.90448 -0.00006 0.00000 -0.00196 -0.00197 1.90251 A42 1.88173 0.00001 0.00000 -0.00077 -0.00076 1.88096 A43 1.93496 -0.00011 0.00000 0.00199 0.00199 1.93695 A44 1.90232 -0.00009 0.00000 0.00099 0.00099 1.90331 A45 1.95067 0.00013 0.00000 0.00353 0.00353 1.95420 A46 1.87429 0.00001 0.00000 0.00045 0.00045 1.87474 A47 1.88681 0.00014 0.00000 0.00071 0.00070 1.88751 A48 1.91319 -0.00009 0.00000 -0.00795 -0.00794 1.90525 A49 2.04753 -0.00323 0.00000 -0.19267 -0.19267 1.85486 A50 1.97119 -0.00028 0.00000 0.00381 0.00341 1.97460 A51 1.96231 0.00109 0.00000 0.01605 0.01584 1.97815 A52 1.97695 -0.00016 0.00000 -0.00566 -0.00561 1.97134 A53 1.85303 0.00074 0.00000 0.01784 0.01764 1.87067 A54 1.81122 0.00013 0.00000 -0.00314 -0.00297 1.80825 A55 1.87810 -0.00161 0.00000 -0.03045 -0.03036 1.84774 A56 1.92564 -0.00019 0.00000 -0.01400 -0.01400 1.91164 A57 1.96575 -0.00029 0.00000 0.00001 -0.00004 1.96571 A58 1.91074 0.00093 0.00000 0.01735 0.01736 1.92810 A59 1.89127 0.00010 0.00000 -0.00017 -0.00022 1.89104 A60 1.87561 -0.00020 0.00000 0.00132 0.00138 1.87700 A61 1.89235 -0.00036 0.00000 -0.00446 -0.00451 1.88785 A62 2.94642 0.00333 0.00000 0.03026 0.03017 2.97659 A63 3.10753 -0.00461 0.00000 -0.13309 -0.13325 2.97428 D1 0.99253 -0.00004 0.00000 -0.01055 -0.01053 0.98200 D2 3.04387 -0.00022 0.00000 -0.01768 -0.01766 3.02621 D3 -1.13111 0.00006 0.00000 -0.01455 -0.01458 -1.14568 D4 3.10015 0.00002 0.00000 -0.00513 -0.00513 3.09501 D5 -1.13169 -0.00016 0.00000 -0.01226 -0.01227 -1.14396 D6 0.97651 0.00012 0.00000 -0.00914 -0.00918 0.96733 D7 -1.07222 0.00001 0.00000 -0.01207 -0.01207 -1.08429 D8 0.97912 -0.00016 0.00000 -0.01920 -0.01921 0.95992 D9 3.08733 0.00012 0.00000 -0.01608 -0.01612 3.07121 D10 1.22905 -0.00041 0.00000 -0.00953 -0.00954 1.21951 D11 -1.05786 -0.00012 0.00000 0.00994 0.00984 -1.04802 D12 -3.06390 0.00065 0.00000 0.00261 0.00266 -3.06124 D13 -0.88721 -0.00018 0.00000 -0.01224 -0.01225 -0.89946 D14 3.10906 0.00010 0.00000 0.00722 0.00713 3.11618 D15 1.10302 0.00087 0.00000 -0.00011 -0.00005 1.10296 D16 -3.00799 -0.00022 0.00000 -0.00372 -0.00371 -3.01170 D17 0.98828 0.00006 0.00000 0.01574 0.01567 1.00394 D18 -1.01776 0.00083 0.00000 0.00842 0.00849 -1.00928 D19 -0.97661 0.00011 0.00000 0.00777 0.00783 -0.96877 D20 -3.11557 -0.00001 0.00000 0.01057 0.01062 -3.10495 D21 1.11777 0.00000 0.00000 0.01040 0.01044 1.12820 D22 -3.11025 0.00010 0.00000 0.00285 0.00287 -3.10738 D23 1.03397 -0.00002 0.00000 0.00565 0.00566 1.03963 D24 -1.01588 -0.00001 0.00000 0.00548 0.00547 -1.01041 D25 1.10848 -0.00000 0.00000 0.00805 0.00808 1.11656 D26 -1.03049 -0.00012 0.00000 0.01085 0.01087 -1.01962 D27 -3.08033 -0.00011 0.00000 0.01068 0.01068 -3.06965 D28 0.81363 -0.00001 0.00000 0.01702 0.01707 0.83070 D29 2.88373 -0.00018 0.00000 0.01871 0.01873 2.90246 D30 -1.34102 -0.00042 0.00000 0.02567 0.02569 -1.31533 D31 2.96875 0.00017 0.00000 0.01384 0.01387 2.98263 D32 -1.24432 0.00001 0.00000 0.01553 0.01553 -1.22880 D33 0.81411 -0.00024 0.00000 0.02250 0.02249 0.83660 D34 -1.28783 -0.00003 0.00000 0.01134 0.01139 -1.27644 D35 0.78228 -0.00019 0.00000 0.01303 0.01305 0.79532 D36 2.84071 -0.00043 0.00000 0.02000 0.02001 2.86072 D37 -0.70914 0.00009 0.00000 -0.03597 -0.03587 -0.74501 D38 3.05724 -0.00002 0.00000 0.00295 0.00298 3.06022 D39 1.26095 0.00001 0.00000 -0.02150 -0.02157 1.23938 D40 -2.78439 0.00009 0.00000 -0.03852 -0.03841 -2.82280 D41 0.98199 -0.00002 0.00000 0.00040 0.00043 0.98242 D42 -0.81430 0.00000 0.00000 -0.02405 -0.02411 -0.83842 D43 1.47120 0.00004 0.00000 -0.04640 -0.04630 1.42490 D44 -1.04561 -0.00007 0.00000 -0.00748 -0.00746 -1.05306 D45 -2.84190 -0.00005 0.00000 -0.03193 -0.03200 -2.87390 D46 -2.89913 0.00015 0.00000 -0.01541 -0.01544 -2.91457 D47 -0.83966 0.00005 0.00000 -0.01307 -0.01310 -0.85276 D48 1.27772 -0.00004 0.00000 -0.02009 -0.02013 1.25759 D49 1.20593 -0.00003 0.00000 -0.00909 -0.00906 1.19687 D50 -3.01778 -0.00013 0.00000 -0.00675 -0.00672 -3.02450 D51 -0.90040 -0.00022 0.00000 -0.01378 -0.01375 -0.91415 D52 -0.82883 0.00001 0.00000 -0.01210 -0.01209 -0.84092 D53 1.23064 -0.00009 0.00000 -0.00975 -0.00975 1.22089 D54 -2.93517 -0.00018 0.00000 -0.01678 -0.01678 -2.95195 D55 0.76653 -0.00026 0.00000 0.03372 0.03358 0.80011 D56 3.05786 -0.00004 0.00000 0.01960 0.01936 3.07721 D57 -1.21896 -0.00072 0.00000 0.03226 0.03217 -1.18678 D58 -3.00298 -0.00012 0.00000 -0.00173 -0.00160 -3.00458 D59 -0.71165 0.00009 0.00000 -0.01585 -0.01583 -0.72748 D60 1.29472 -0.00058 0.00000 -0.00319 -0.00301 1.29171 D61 -1.13923 -0.00075 0.00000 0.00791 0.00793 -1.13130 D62 1.15210 -0.00053 0.00000 -0.00621 -0.00630 1.14580 D63 -3.12472 -0.00120 0.00000 0.00645 0.00652 -3.11820 D64 -0.75470 -0.00008 0.00000 -0.02727 -0.02733 -0.78203 D65 1.32419 -0.00004 0.00000 -0.02326 -0.02332 1.30088 D66 -2.89387 -0.00003 0.00000 -0.02122 -0.02129 -2.91515 D67 3.00769 -0.00026 0.00000 0.01437 0.01442 3.02211 D68 -1.19660 -0.00021 0.00000 0.01838 0.01844 -1.17816 D69 0.86853 -0.00021 0.00000 0.02042 0.02046 0.88899 D70 1.06013 0.00041 0.00000 0.00694 0.00695 1.06708 D71 3.13903 0.00046 0.00000 0.01094 0.01096 -3.13320 D72 -1.07903 0.00046 0.00000 0.01298 0.01299 -1.06604 D73 2.00980 -0.00060 0.00000 0.08875 0.08937 2.09917 D74 -2.18265 0.00028 0.00000 0.10138 0.10153 -2.08112 D75 -0.05479 -0.00009 0.00000 0.11976 0.11899 0.06420 D76 1.95151 -0.00043 0.00000 0.26945 0.26942 2.22093 D77 -2.23507 0.00113 0.00000 0.30719 0.30722 -1.92785 D78 -0.10122 -0.00030 0.00000 0.27481 0.27481 0.17359 D79 1.05072 -0.00034 0.00000 -0.00970 -0.00985 1.04088 D80 -3.11667 -0.00054 0.00000 -0.01989 -0.02000 -3.13667 D81 -1.00997 -0.00055 0.00000 -0.01349 -0.01357 -1.02354 D82 -3.06876 0.00051 0.00000 0.01751 0.01763 -3.05113 D83 -0.95297 0.00030 0.00000 0.00732 0.00747 -0.94550 D84 1.15373 0.00030 0.00000 0.01373 0.01391 1.16764 D85 -1.13812 0.00030 0.00000 0.00888 0.00881 -1.12931 D86 0.97767 0.00009 0.00000 -0.00131 -0.00135 0.97633 D87 3.08438 0.00009 0.00000 0.00509 0.00508 3.08946 Item Value Threshold Converged? Maximum Force 0.004605 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 1.045155 0.001800 NO RMS Displacement 0.264357 0.001200 NO Predicted change in Energy=-2.394431D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205133 0.104185 -0.106945 2 1 0 -0.263997 0.113028 0.990866 3 6 0 1.257032 -0.009306 -0.558363 4 1 0 1.730144 -0.900479 -0.124200 5 1 0 1.264989 -0.134805 -1.648623 6 6 0 2.049801 1.244241 -0.157544 7 6 0 1.423341 2.551746 -0.688184 8 6 0 -0.081313 2.613270 -0.421154 9 6 0 -0.830833 1.384781 -0.665950 10 1 0 -1.886201 1.495296 -0.389068 11 6 0 -0.774078 3.902030 -0.803955 12 1 0 -0.209487 4.782131 -0.484823 13 1 0 -0.871422 3.938425 -1.897985 14 1 0 -1.779550 3.950289 -0.377736 15 1 0 1.890423 3.394779 -0.166681 16 6 0 1.683078 2.738551 -2.207512 17 1 0 1.441959 3.759472 -2.524115 18 1 0 2.748033 2.574575 -2.411423 19 1 0 1.089572 2.044028 -2.813441 20 1 0 3.085760 1.175401 -0.514886 21 1 0 2.089787 1.307225 0.936319 22 1 0 -0.776893 -0.762682 -0.460826 23 1 0 -0.795256 1.224811 -1.848198 24 8 0 -0.677843 0.667755 -3.307471 25 6 0 -1.948974 0.659803 -3.818910 26 1 0 -2.031082 1.190263 -4.804062 27 6 0 -2.519529 -0.760519 -4.016926 28 1 0 -2.543497 -1.284855 -3.051059 29 1 0 -3.538327 -0.753322 -4.432530 30 1 0 -1.878426 -1.340967 -4.692649 31 1 0 -2.686085 1.198294 -3.167034 32 35 0 -0.094452 2.925911 1.956696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099424 0.000000 3 C 1.534466 2.174536 0.000000 4 H 2.180584 2.499433 1.098418 0.000000 5 H 2.143629 3.060412 1.097488 1.768189 0.000000 6 C 2.527254 2.819955 1.536398 2.168666 2.177387 7 C 2.996718 3.407882 2.569727 3.511418 2.857459 8 C 2.531712 2.877218 2.947525 3.964340 3.297139 9 C 1.530984 2.164185 2.512814 3.474839 2.768981 10 H 2.200175 2.538982 3.488897 4.346015 3.764798 11 C 3.902967 4.223518 4.414099 5.458689 4.600793 12 H 4.693185 4.897055 5.011383 6.015336 5.263532 13 H 4.284059 4.831986 4.680757 5.773167 4.606261 14 H 4.164689 4.346785 4.993180 5.992677 5.250939 15 H 3.901658 4.092839 3.484594 4.298457 3.878825 16 C 3.862332 4.573193 3.232944 4.193440 2.956912 17 H 4.681532 5.344336 4.254652 5.249551 3.995397 18 H 4.487163 5.167892 3.511888 4.282930 3.181513 19 H 3.572726 4.475898 3.054440 4.038870 2.476870 20 H 3.484809 3.823192 2.179373 2.509902 2.513406 21 H 2.793271 2.639958 2.158891 2.475479 3.072729 22 H 1.097087 1.771254 2.171160 2.533286 2.444252 23 H 2.153139 3.094928 2.720038 3.723798 2.476488 24 O 3.283966 4.353698 3.429249 4.288470 2.677774 25 C 4.138644 5.125627 4.621401 5.442543 3.958674 26 H 5.155246 6.153390 5.502419 6.357604 4.751492 27 C 4.625159 5.561339 5.175750 5.764775 4.508099 28 H 4.008140 4.846376 4.720655 5.194060 4.218294 29 H 5.527765 6.394140 6.209525 6.807360 5.586103 30 H 5.090880 6.084639 5.356934 5.838368 4.538940 31 H 4.088563 4.932793 4.879717 5.759060 4.437760 32 Br 3.497570 2.978906 4.094817 4.722344 4.920811 6 7 8 9 10 6 C 0.000000 7 C 1.543891 0.000000 8 C 2.546641 1.529403 0.000000 9 C 2.928529 2.538425 1.459758 0.000000 10 H 3.950790 3.486922 2.123327 1.096667 0.000000 11 C 3.931410 2.581728 1.512403 2.521669 2.683527 12 H 4.210482 2.771660 2.173577 3.458449 3.691046 13 H 4.338353 2.941503 2.135729 2.835606 3.045569 14 H 4.694157 3.508677 2.161831 2.750448 2.457334 15 H 2.156456 1.095827 2.136178 3.419737 4.233247 16 C 2.563166 1.552649 2.513930 3.244820 4.194303 17 H 3.506639 2.197634 2.838411 3.775913 4.556486 18 H 2.708743 2.173680 3.459460 4.155787 5.170192 19 H 2.935216 2.210407 2.723609 2.955382 3.877359 20 H 1.098018 2.165178 3.479455 3.925094 4.983830 21 H 1.096404 2.152205 2.874397 3.332161 4.195295 22 H 3.479931 3.984740 3.447095 2.157911 2.516780 23 H 3.309537 2.833471 2.115181 1.193552 1.841842 24 O 4.206473 3.850332 3.531530 2.741380 3.265276 25 C 5.453198 4.975279 4.341536 3.423008 3.530695 26 H 6.184387 5.543205 5.003642 4.313050 4.427890 27 C 6.308143 6.131708 5.500630 4.322389 4.318699 28 H 5.988919 6.003207 5.307931 3.968491 3.904802 29 H 7.313887 7.040011 6.275033 5.107752 4.912779 30 H 6.533104 6.487729 6.091903 4.974078 5.154150 31 H 5.611395 4.986373 4.040650 3.119641 2.906049 32 Br 3.449035 3.072309 2.398351 3.129794 3.280187 11 12 13 14 15 11 C 0.000000 12 H 1.093245 0.000000 13 H 1.098955 1.773986 0.000000 14 H 1.093146 1.780036 1.770874 0.000000 15 H 2.786214 2.536845 3.304657 3.717774 0.000000 16 C 3.059619 3.275009 2.839186 4.099535 2.153746 17 H 2.808930 2.816348 2.403288 3.875755 2.427265 18 H 4.092842 4.163174 3.901815 5.150484 2.539113 19 H 3.311102 3.821941 2.876161 4.218810 3.077537 20 H 4.734598 4.885495 5.020613 5.602683 2.544743 21 H 4.238311 4.402417 4.870857 4.866651 2.369438 22 H 4.677316 5.573821 4.916785 4.819162 4.948291 23 H 2.873742 3.854406 2.715139 3.249511 3.840460 24 O 4.091135 5.011465 3.566708 4.535651 4.888477 25 C 4.580652 5.579923 3.949738 4.764208 5.963207 26 H 4.993455 5.905552 4.164431 5.222392 6.460913 27 C 5.925298 6.966565 5.411677 5.998582 7.179037 28 H 5.923183 6.988669 5.604290 5.927647 7.062455 29 H 6.517664 7.570126 5.962281 6.454348 8.054536 30 H 6.620464 7.614689 6.057738 6.828297 7.557507 31 H 4.068182 5.115826 3.523039 4.021873 5.896702 32 Br 3.005976 3.069169 4.060472 3.055892 2.944197 16 17 18 19 20 16 C 0.000000 17 H 1.095744 0.000000 18 H 1.096630 1.767062 0.000000 19 H 1.096249 1.775003 1.787063 0.000000 20 H 2.697395 3.662855 2.380882 3.165855 0.000000 21 H 3.478186 4.290431 3.639620 3.950191 1.765031 22 H 4.621796 5.443375 5.231368 4.110487 4.321941 23 H 2.926201 3.447680 3.833273 2.270548 4.103955 24 O 3.327469 3.829610 4.021877 2.293893 4.713910 25 C 4.484372 4.773140 5.263958 3.487091 6.044085 26 H 4.788971 4.884772 5.520959 3.798679 6.676775 27 C 5.760154 6.192914 6.437989 4.726464 6.887041 28 H 5.896041 6.450330 6.580626 4.933266 6.646320 29 H 6.663854 6.986458 7.394464 5.644826 7.933879 30 H 5.958413 6.460802 6.476079 4.878383 6.959092 31 H 4.731031 4.900379 5.656389 3.885341 6.352056 32 Br 4.531594 4.809683 5.223372 4.993379 4.391668 21 22 23 24 25 21 H 0.000000 22 H 3.801892 0.000000 23 H 4.010461 2.423895 0.000000 24 O 5.106706 3.187373 1.566389 0.000000 25 C 6.272395 3.830661 2.352447 1.370185 0.000000 26 H 7.067333 4.924498 3.203996 2.084239 1.121897 27 C 7.075026 3.960130 3.408524 2.436206 1.543392 28 H 6.639682 3.178500 3.286586 2.712766 2.173648 29 H 8.046493 4.837359 4.256316 3.386383 2.213481 30 H 7.378680 4.410908 3.980876 2.719391 2.184371 31 H 6.297485 3.848897 2.305486 2.081881 1.121717 32 Br 2.903827 4.462718 4.226356 5.757695 6.475501 26 27 28 29 30 26 H 0.000000 27 C 2.159563 0.000000 28 H 3.076003 1.099274 0.000000 29 H 2.487438 1.100331 1.783445 0.000000 30 H 2.538275 1.097512 1.772085 1.779960 0.000000 31 H 1.763222 2.141730 2.489942 2.477217 3.070450 32 Br 7.243676 7.426636 6.986128 8.137520 8.099543 31 32 31 H 0.000000 32 Br 5.996151 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398235 0.097341 -1.717205 2 1 0 0.513622 -0.209072 -2.249521 3 6 0 -0.412580 1.619449 -1.523391 4 1 0 -0.319136 2.135396 -2.488579 5 1 0 -1.385950 1.896562 -1.098846 6 6 0 0.724568 2.060403 -0.589060 7 6 0 0.696382 1.344119 0.778326 8 6 0 0.519529 -0.167507 0.627391 9 6 0 -0.462397 -0.606922 -0.359336 10 1 0 -0.480193 -1.699658 -0.450378 11 6 0 0.588347 -0.977315 1.902867 12 1 0 1.420781 -0.668610 2.540786 13 1 0 -0.344275 -0.829452 2.465056 14 1 0 0.682125 -2.044822 1.686997 15 1 0 1.654458 1.520412 1.280169 16 6 0 -0.423668 1.902747 1.697098 17 1 0 -0.292501 1.558722 2.729133 18 1 0 -0.366112 2.997826 1.706358 19 1 0 -1.421081 1.597668 1.359672 20 1 0 0.688104 3.145227 -0.423314 21 1 0 1.686092 1.839683 -1.067448 22 1 0 -1.255935 -0.212757 -2.326951 23 1 0 -1.521112 -0.276311 0.081556 24 8 0 -2.971299 0.267246 0.316242 25 6 0 -3.768861 -0.832105 0.497155 26 1 0 -4.379564 -0.783793 1.437028 27 6 0 -4.747952 -1.076080 -0.670713 28 1 0 -4.180998 -1.222658 -1.601025 29 1 0 -5.385779 -1.958369 -0.511113 30 1 0 -5.399267 -0.204430 -0.814058 31 1 0 -3.184241 -1.782644 0.610921 32 35 0 2.661444 -0.774905 -0.264433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9774653 0.3337654 0.3212204 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1079.8806699726 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.38D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.969179 0.246098 -0.006434 0.009254 Ang= 28.52 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= 14454075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 170. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1749 354. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 170. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2194 1996. Error on total polarization charges = 0.01179 SCF Done: E(RB3LYP) = -3040.12912826 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19768700D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262595. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.38D+02 1.46D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.05D+01 1.33D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.35D-01 1.03D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.58D-03 6.17D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.64D-06 2.90D-04. 52 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.71D-09 5.06D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.72D-12 1.18D-07. 1 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.29D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 536 with 99 vectors. Isotropic polarizability for W= 0.000000 204.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102613 0.000082512 0.000027240 2 1 0.000015620 -0.000109388 0.000090946 3 6 0.000005734 -0.000123660 -0.000085770 4 1 -0.000016320 0.000001431 0.000124373 5 1 0.000377438 0.000079029 0.000745524 6 6 -0.000139710 -0.000115533 -0.000065433 7 6 -0.000042119 0.000034392 -0.000555498 8 6 0.000026911 0.000715055 0.002233789 9 6 -0.000302252 -0.000105149 -0.001078669 10 1 0.000111224 -0.000329111 -0.000089856 11 6 0.000074802 0.000191965 -0.000475406 12 1 0.000091736 -0.000026488 0.000080206 13 1 -0.000042329 -0.000337514 -0.000108981 14 1 0.000313543 0.000074855 -0.000095934 15 1 0.000424821 0.000084601 -0.000386901 16 6 0.000049496 0.000035366 -0.000199773 17 1 0.000005238 -0.000008473 -0.000081563 18 1 0.000126631 0.000049221 -0.000040531 19 1 0.000192141 0.000718098 0.000498043 20 1 0.000072622 0.000062982 0.000015487 21 1 -0.000035947 -0.000240719 -0.000001743 22 1 -0.000110421 0.000152201 -0.000314613 23 1 0.000183204 -0.001712541 0.002105791 24 8 -0.001048859 0.000530870 -0.001235557 25 6 -0.000335857 0.000666354 0.000365152 26 1 -0.000016956 -0.000685460 -0.000313223 27 6 0.000068356 -0.000050345 0.000328033 28 1 -0.000217910 -0.000275559 -0.000775411 29 1 -0.000089241 0.000160988 0.000113557 30 1 0.000535183 -0.000313872 -0.000223996 31 1 -0.000239725 0.000568528 -0.000198135 32 35 -0.000139663 0.000225364 -0.000401150 ------------------------------------------------------------------- Cartesian Forces: Max 0.002233789 RMS 0.000494797 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003151959 RMS 0.000492713 Search for a saddle point. Step number 8 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01577 -0.00528 0.00218 0.00255 0.00343 Eigenvalues --- 0.00408 0.00499 0.00567 0.00931 0.01379 Eigenvalues --- 0.01782 0.02062 0.03006 0.03501 0.03708 Eigenvalues --- 0.03956 0.04006 0.04066 0.04151 0.04359 Eigenvalues --- 0.04429 0.04515 0.04625 0.04678 0.04774 Eigenvalues --- 0.04814 0.04883 0.05069 0.05365 0.05545 Eigenvalues --- 0.05667 0.06077 0.06164 0.06363 0.06551 Eigenvalues --- 0.07073 0.07298 0.07397 0.07632 0.07858 Eigenvalues --- 0.08661 0.09205 0.10330 0.10594 0.12079 Eigenvalues --- 0.12180 0.12196 0.12478 0.12638 0.12990 Eigenvalues --- 0.14084 0.14698 0.15181 0.16046 0.16336 Eigenvalues --- 0.17026 0.18007 0.19209 0.20598 0.23061 Eigenvalues --- 0.23358 0.24222 0.24919 0.25608 0.25662 Eigenvalues --- 0.26347 0.27117 0.27522 0.27941 0.29873 Eigenvalues --- 0.30431 0.32586 0.32781 0.32914 0.32949 Eigenvalues --- 0.33010 0.33258 0.33339 0.33427 0.33555 Eigenvalues --- 0.33600 0.33702 0.33823 0.33870 0.33900 Eigenvalues --- 0.34378 0.34429 0.34919 0.35192 0.42080 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 0.63571 -0.58952 -0.21653 0.12131 -0.12015 D55 D41 D73 D38 D64 1 0.09820 0.08321 0.08166 0.07813 -0.07727 RFO step: Lambda0=1.276114028D-04 Lambda=-5.31203357D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15653910 RMS(Int)= 0.02765429 Iteration 2 RMS(Cart)= 0.10454529 RMS(Int)= 0.00471158 Iteration 3 RMS(Cart)= 0.00934402 RMS(Int)= 0.00011967 Iteration 4 RMS(Cart)= 0.00006001 RMS(Int)= 0.00011711 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07761 0.00009 0.00000 0.00099 0.00099 2.07860 R2 2.89972 0.00020 0.00000 0.00443 0.00443 2.90415 R3 2.89314 0.00005 0.00000 0.00016 0.00011 2.89325 R4 2.07319 0.00004 0.00000 0.00016 0.00016 2.07336 R5 2.07571 0.00004 0.00000 -0.00012 -0.00012 2.07559 R6 2.07395 -0.00074 0.00000 0.00010 0.00010 2.07405 R7 2.90337 -0.00003 0.00000 -0.00013 -0.00007 2.90330 R8 2.91753 0.00043 0.00000 -0.00057 -0.00052 2.91701 R9 2.07495 0.00006 0.00000 0.00031 0.00031 2.07526 R10 2.07190 -0.00002 0.00000 -0.00028 -0.00028 2.07162 R11 2.89015 0.00073 0.00000 -0.00395 -0.00395 2.88621 R12 2.07081 0.00006 0.00000 0.00006 0.00006 2.07087 R13 2.93408 -0.00000 0.00000 0.00148 0.00148 2.93556 R14 2.75854 0.00180 0.00000 -0.01469 -0.01475 2.74379 R15 2.85803 -0.00013 0.00000 -0.00346 -0.00346 2.85457 R16 4.53223 -0.00037 0.00000 0.11151 0.11151 4.64374 R17 2.07240 -0.00016 0.00000 -0.00039 -0.00039 2.07201 R18 2.25549 -0.00009 0.00000 0.03832 0.03833 2.29381 R19 2.06593 0.00005 0.00000 -0.00051 -0.00051 2.06542 R20 2.07672 0.00010 0.00000 0.00023 0.00023 2.07696 R21 2.06575 -0.00032 0.00000 -0.00085 -0.00085 2.06489 R22 2.07066 0.00002 0.00000 0.00054 0.00054 2.07119 R23 2.07233 0.00012 0.00000 0.00047 0.00047 2.07280 R24 2.07161 -0.00083 0.00000 -0.00044 -0.00044 2.07117 R25 2.96005 0.00148 0.00000 -0.10106 -0.10107 2.85898 R26 2.58927 0.00053 0.00000 0.00759 0.00759 2.59687 R27 2.12008 -0.00005 0.00000 -0.00225 -0.00225 2.11783 R28 2.91659 0.00042 0.00000 -0.00523 -0.00523 2.91136 R29 2.11974 0.00032 0.00000 -0.00337 -0.00337 2.11637 R30 2.07733 -0.00054 0.00000 -0.00259 -0.00259 2.07473 R31 2.07932 0.00004 0.00000 -0.00113 -0.00113 2.07820 R32 2.07400 0.00062 0.00000 0.00055 0.00055 2.07455 A1 1.92343 -0.00034 0.00000 -0.00432 -0.00428 1.91915 A2 1.91344 0.00000 0.00000 -0.00266 -0.00266 1.91079 A3 1.87606 0.00013 0.00000 -0.00107 -0.00109 1.87497 A4 1.92185 0.00040 0.00000 -0.00153 -0.00171 1.92014 A5 1.92119 0.00013 0.00000 0.00497 0.00501 1.92620 A6 1.90726 -0.00033 0.00000 0.00469 0.00476 1.91203 A7 1.93280 -0.00007 0.00000 -0.00155 -0.00155 1.93125 A8 1.88348 0.00018 0.00000 0.01310 0.01310 1.89658 A9 1.93327 0.00012 0.00000 0.00087 0.00090 1.93416 A10 1.87210 -0.00000 0.00000 -0.00323 -0.00326 1.86884 A11 1.91409 -0.00000 0.00000 -0.00176 -0.00175 1.91235 A12 1.92700 -0.00024 0.00000 -0.00745 -0.00751 1.91950 A13 1.97353 0.00044 0.00000 0.00277 0.00271 1.97624 A14 1.92919 -0.00008 0.00000 0.00072 0.00070 1.92990 A15 1.90283 -0.00028 0.00000 -0.00389 -0.00385 1.89898 A16 1.90083 -0.00013 0.00000 0.00108 0.00110 1.90193 A17 1.88499 -0.00005 0.00000 -0.00152 -0.00151 1.88349 A18 1.86908 0.00006 0.00000 0.00069 0.00068 1.86976 A19 1.95332 -0.00061 0.00000 -0.00218 -0.00222 1.95109 A20 1.89126 0.00002 0.00000 -0.00168 -0.00163 1.88962 A21 1.95017 0.00060 0.00000 0.00861 0.00859 1.95876 A22 1.88105 0.00031 0.00000 0.00328 0.00325 1.88431 A23 1.90772 0.00023 0.00000 -0.00292 -0.00287 1.90485 A24 1.87740 -0.00057 0.00000 -0.00539 -0.00540 1.87200 A25 2.02864 0.00032 0.00000 0.01603 0.01584 2.04447 A26 2.02721 -0.00057 0.00000 -0.00169 -0.00188 2.02533 A27 1.75558 0.00003 0.00000 -0.01395 -0.01392 1.74166 A28 2.02583 0.00009 0.00000 0.00456 0.00448 2.03030 A29 1.84747 0.00009 0.00000 -0.00525 -0.00515 1.84232 A30 1.70859 0.00007 0.00000 -0.01061 -0.01067 1.69792 A31 2.01846 -0.00066 0.00000 0.00241 0.00257 2.02103 A32 1.96645 -0.00010 0.00000 0.00962 0.00975 1.97620 A33 1.81046 0.00059 0.00000 0.00227 0.00236 1.81282 A34 1.94655 0.00056 0.00000 0.00031 -0.00008 1.94647 A35 1.83755 0.00025 0.00000 0.00119 0.00110 1.83865 A36 1.86740 -0.00062 0.00000 -0.01865 -0.01867 1.84873 A37 1.95579 -0.00009 0.00000 0.00066 0.00066 1.95644 A38 1.89734 -0.00041 0.00000 -0.00713 -0.00714 1.89020 A39 1.93933 0.00016 0.00000 0.00209 0.00209 1.94142 A40 1.88566 0.00027 0.00000 0.00248 0.00247 1.88814 A41 1.90251 -0.00001 0.00000 0.00121 0.00121 1.90371 A42 1.88096 0.00008 0.00000 0.00069 0.00069 1.88165 A43 1.93695 0.00007 0.00000 -0.00261 -0.00263 1.93432 A44 1.90331 0.00010 0.00000 0.00195 0.00196 1.90526 A45 1.95420 -0.00012 0.00000 -0.00600 -0.00601 1.94819 A46 1.87474 -0.00008 0.00000 -0.00014 -0.00014 1.87460 A47 1.88751 -0.00010 0.00000 -0.00167 -0.00170 1.88581 A48 1.90525 0.00012 0.00000 0.00888 0.00888 1.91413 A49 1.85486 0.00315 0.00000 0.09372 0.09372 1.94858 A50 1.97460 0.00023 0.00000 -0.00919 -0.00925 1.96535 A51 1.97815 -0.00021 0.00000 0.00148 0.00141 1.97956 A52 1.97134 0.00021 0.00000 -0.00205 -0.00213 1.96921 A53 1.87067 -0.00095 0.00000 -0.00983 -0.00985 1.86083 A54 1.80825 0.00001 0.00000 0.00370 0.00374 1.81200 A55 1.84774 0.00071 0.00000 0.01719 0.01717 1.86491 A56 1.91164 0.00100 0.00000 0.01485 0.01486 1.92650 A57 1.96571 -0.00034 0.00000 -0.00243 -0.00246 1.96324 A58 1.92810 -0.00024 0.00000 -0.00967 -0.00966 1.91844 A59 1.89104 -0.00032 0.00000 0.00012 0.00009 1.89113 A60 1.87700 -0.00036 0.00000 -0.00658 -0.00654 1.87046 A61 1.88785 0.00025 0.00000 0.00349 0.00346 1.89131 A62 2.97659 0.00279 0.00000 0.04019 0.04046 3.01706 A63 2.97428 0.00217 0.00000 0.09404 0.09411 3.06839 D1 0.98200 -0.00005 0.00000 0.00349 0.00350 0.98550 D2 3.02621 0.00002 0.00000 0.00647 0.00647 3.03268 D3 -1.14568 -0.00009 0.00000 0.00619 0.00616 -1.13952 D4 3.09501 -0.00002 0.00000 -0.00363 -0.00366 3.09136 D5 -1.14396 0.00005 0.00000 -0.00065 -0.00069 -1.14465 D6 0.96733 -0.00005 0.00000 -0.00094 -0.00100 0.96634 D7 -1.08429 -0.00008 0.00000 0.00441 0.00440 -1.07990 D8 0.95992 -0.00001 0.00000 0.00739 0.00737 0.96729 D9 3.07121 -0.00012 0.00000 0.00710 0.00706 3.07827 D10 1.21951 0.00003 0.00000 0.00448 0.00441 1.22392 D11 -1.04802 -0.00006 0.00000 -0.00764 -0.00761 -1.05563 D12 -3.06124 0.00038 0.00000 0.00856 0.00854 -3.05270 D13 -0.89946 0.00020 0.00000 0.01256 0.01251 -0.88696 D14 3.11618 0.00011 0.00000 0.00043 0.00049 3.11667 D15 1.10296 0.00055 0.00000 0.01664 0.01664 1.11960 D16 -3.01170 -0.00001 0.00000 0.00438 0.00433 -3.00737 D17 1.00394 -0.00009 0.00000 -0.00774 -0.00769 0.99626 D18 -1.00928 0.00035 0.00000 0.00846 0.00846 -1.00081 D19 -0.96877 0.00004 0.00000 0.00037 0.00039 -0.96838 D20 -3.10495 -0.00005 0.00000 -0.00354 -0.00351 -3.10845 D21 1.12820 0.00008 0.00000 -0.00246 -0.00243 1.12577 D22 -3.10738 0.00004 0.00000 0.00294 0.00293 -3.10445 D23 1.03963 -0.00005 0.00000 -0.00098 -0.00097 1.03866 D24 -1.01041 0.00008 0.00000 0.00011 0.00011 -1.01030 D25 1.11656 0.00019 0.00000 0.01246 0.01244 1.12900 D26 -1.01962 0.00010 0.00000 0.00855 0.00854 -1.01108 D27 -3.06965 0.00023 0.00000 0.00963 0.00961 -3.06004 D28 0.83070 0.00005 0.00000 -0.01519 -0.01514 0.81556 D29 2.90246 0.00008 0.00000 -0.01353 -0.01350 2.88896 D30 -1.31533 -0.00025 0.00000 -0.01612 -0.01609 -1.33142 D31 2.98263 0.00017 0.00000 -0.01156 -0.01154 2.97108 D32 -1.22880 0.00020 0.00000 -0.00991 -0.00991 -1.23870 D33 0.83660 -0.00013 0.00000 -0.01250 -0.01250 0.82411 D34 -1.27644 0.00015 0.00000 -0.01099 -0.01097 -1.28741 D35 0.79532 0.00018 0.00000 -0.00934 -0.00933 0.78599 D36 2.86072 -0.00015 0.00000 -0.01193 -0.01192 2.84880 D37 -0.74501 -0.00025 0.00000 0.02153 0.02164 -0.72336 D38 3.06022 -0.00007 0.00000 -0.00720 -0.00718 3.05304 D39 1.23938 0.00001 0.00000 0.01336 0.01335 1.25273 D40 -2.82280 -0.00012 0.00000 0.02279 0.02289 -2.79991 D41 0.98242 0.00007 0.00000 -0.00594 -0.00593 0.97649 D42 -0.83842 0.00015 0.00000 0.01463 0.01459 -0.82383 D43 1.42490 0.00026 0.00000 0.02894 0.02903 1.45393 D44 -1.05306 0.00045 0.00000 0.00021 0.00021 -1.05285 D45 -2.87390 0.00053 0.00000 0.02077 0.02074 -2.85316 D46 -2.91457 -0.00008 0.00000 0.00879 0.00878 -2.90579 D47 -0.85276 -0.00006 0.00000 0.00827 0.00825 -0.84450 D48 1.25759 0.00008 0.00000 0.01688 0.01685 1.27445 D49 1.19687 0.00012 0.00000 0.00769 0.00772 1.20459 D50 -3.02450 0.00013 0.00000 0.00717 0.00719 -3.01731 D51 -0.91415 0.00027 0.00000 0.01579 0.01579 -0.89836 D52 -0.84092 -0.00006 0.00000 0.00833 0.00834 -0.83258 D53 1.22089 -0.00005 0.00000 0.00782 0.00782 1.22870 D54 -2.95195 0.00009 0.00000 0.01643 0.01642 -2.93553 D55 0.80011 0.00021 0.00000 -0.01902 -0.01910 0.78102 D56 3.07721 -0.00001 0.00000 -0.00257 -0.00257 3.07464 D57 -1.18678 -0.00033 0.00000 -0.02380 -0.02402 -1.21080 D58 -3.00458 -0.00023 0.00000 0.00729 0.00739 -2.99719 D59 -0.72748 -0.00044 0.00000 0.02374 0.02392 -0.70356 D60 1.29171 -0.00077 0.00000 0.00251 0.00246 1.29417 D61 -1.13130 -0.00005 0.00000 -0.00656 -0.00651 -1.13781 D62 1.14580 -0.00026 0.00000 0.00990 0.01002 1.15581 D63 -3.11820 -0.00058 0.00000 -0.01133 -0.01144 -3.12964 D64 -0.78203 0.00006 0.00000 0.01911 0.01905 -0.76299 D65 1.30088 0.00007 0.00000 0.01792 0.01786 1.31873 D66 -2.91515 0.00002 0.00000 0.01556 0.01550 -2.89966 D67 3.02211 0.00015 0.00000 -0.01398 -0.01392 3.00819 D68 -1.17816 0.00016 0.00000 -0.01517 -0.01512 -1.19328 D69 0.88899 0.00011 0.00000 -0.01753 -0.01747 0.87152 D70 1.06708 -0.00003 0.00000 -0.00325 -0.00323 1.06385 D71 -3.13320 -0.00001 0.00000 -0.00444 -0.00442 -3.13762 D72 -1.06604 -0.00007 0.00000 -0.00680 -0.00678 -1.07283 D73 2.09917 0.00033 0.00000 0.40299 0.40345 2.50262 D74 -2.08112 0.00054 0.00000 0.41312 0.41203 -1.66909 D75 0.06420 -0.00028 0.00000 0.37244 0.37307 0.43727 D76 2.22093 0.00045 0.00000 -0.13592 -0.13593 2.08500 D77 -1.92785 -0.00081 0.00000 -0.15510 -0.15507 -2.08292 D78 0.17359 0.00013 0.00000 -0.13286 -0.13288 0.04071 D79 1.04088 0.00040 0.00000 0.00067 0.00066 1.04154 D80 -3.13667 0.00046 0.00000 0.00953 0.00954 -3.12713 D81 -1.02354 0.00038 0.00000 0.00545 0.00548 -1.01806 D82 -3.05113 -0.00017 0.00000 -0.01754 -0.01753 -3.06867 D83 -0.94550 -0.00011 0.00000 -0.00868 -0.00865 -0.95415 D84 1.16764 -0.00019 0.00000 -0.01276 -0.01272 1.15492 D85 -1.12931 -0.00024 0.00000 -0.01001 -0.01007 -1.13938 D86 0.97633 -0.00018 0.00000 -0.00115 -0.00119 0.97514 D87 3.08946 -0.00026 0.00000 -0.00523 -0.00525 3.08421 Item Value Threshold Converged? Maximum Force 0.003152 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.960143 0.001800 NO RMS Displacement 0.241636 0.001200 NO Predicted change in Energy=-2.082824D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055105 0.078647 0.156287 2 1 0 -0.054075 0.204986 1.248955 3 6 0 1.388840 0.004454 -0.364578 4 1 0 1.938897 -0.805805 0.132712 5 1 0 1.364072 -0.232963 -1.435845 6 6 0 2.119871 1.336780 -0.138941 7 6 0 1.388399 2.545518 -0.760751 8 6 0 -0.103110 2.535987 -0.432121 9 6 0 -0.786613 1.256431 -0.493179 10 1 0 -1.832666 1.343591 -0.176322 11 6 0 -0.891460 3.739303 -0.892956 12 1 0 -0.365086 4.676349 -0.694291 13 1 0 -1.045708 3.655958 -1.977961 14 1 0 -1.874582 3.774201 -0.417314 15 1 0 1.820867 3.461266 -0.342086 16 6 0 1.569925 2.612954 -2.302064 17 1 0 1.254353 3.588515 -2.689327 18 1 0 2.632629 2.491574 -2.545117 19 1 0 0.984154 1.839554 -2.811945 20 1 0 3.140052 1.290449 -0.542774 21 1 0 2.207197 1.513702 0.939415 22 1 0 -0.589603 -0.853330 -0.066251 23 1 0 -0.818602 0.965187 -1.671120 24 8 0 -0.747567 0.423255 -3.081845 25 6 0 -1.877541 0.731274 -3.800676 26 1 0 -1.655867 1.353355 -4.706139 27 6 0 -2.645547 -0.509185 -4.295606 28 1 0 -2.960175 -1.128479 -3.445387 29 1 0 -3.538384 -0.245236 -4.880919 30 1 0 -1.991288 -1.128431 -4.923024 31 1 0 -2.605547 1.353630 -3.220218 32 35 0 -0.009189 3.119865 1.953016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099948 0.000000 3 C 1.536809 2.173869 0.000000 4 H 2.181480 2.497926 1.098353 0.000000 5 H 2.155469 3.067749 1.097539 1.766053 0.000000 6 C 2.529936 2.816602 1.536363 2.167306 2.171931 7 C 3.001686 3.405545 2.571763 3.511794 2.859423 8 C 2.527261 2.874367 2.939241 3.956818 3.290466 9 C 1.531040 2.162678 2.513281 3.474617 2.780711 10 H 2.206907 2.547787 3.493828 4.352022 3.780351 11 C 3.898821 4.216680 4.407726 5.451690 4.600114 12 H 4.685983 4.885286 5.001157 6.003856 5.257493 13 H 4.281760 4.827580 4.675844 5.768028 4.607020 14 H 4.158922 4.339354 4.986351 5.985116 5.252013 15 H 3.899969 4.080463 3.483777 4.295027 3.879729 16 C 3.886763 4.587529 3.254369 4.213335 2.981938 17 H 4.704399 5.354467 4.274113 5.267120 4.023301 18 H 4.510400 5.180911 3.533769 4.304038 3.203564 19 H 3.604338 4.498959 3.085606 4.071912 2.516608 20 H 3.488005 3.819813 2.179973 2.508653 2.504490 21 H 2.791180 2.630951 2.155908 2.470398 3.066522 22 H 1.097174 1.771041 2.176931 2.536761 2.465256 23 H 2.169861 3.112755 2.739135 3.740859 2.500996 24 O 3.329228 4.391401 3.481834 4.365898 2.756621 25 C 4.405082 5.394514 4.796278 5.692043 4.126770 26 H 5.275463 6.272769 5.471648 6.403030 4.725596 27 C 5.184138 6.161811 5.656243 6.380840 4.932704 28 H 4.782116 5.679823 5.448748 6.075181 4.851733 29 H 6.132827 7.065299 6.688588 7.446566 5.991890 30 H 5.568235 6.604855 5.786892 6.411779 4.921455 31 H 4.419403 5.272845 5.092159 6.046261 4.632400 32 Br 3.532613 2.999039 4.126926 4.745464 4.961016 6 7 8 9 10 6 C 0.000000 7 C 1.543616 0.000000 8 C 2.542774 1.527314 0.000000 9 C 2.929093 2.542443 1.451953 0.000000 10 H 3.952719 3.487326 2.116271 1.096459 0.000000 11 C 3.925400 2.576888 1.510574 2.517036 2.671866 12 H 4.199541 2.760355 2.172214 3.451662 3.678227 13 H 4.333760 2.939311 2.128954 2.833627 3.035168 14 H 4.687661 3.503520 2.161367 2.743829 2.442887 15 H 2.155021 1.095858 2.136805 3.418052 4.226148 16 C 2.571024 1.553430 2.510310 3.265806 4.208050 17 H 3.510542 2.196637 2.836459 3.798319 4.569963 18 H 2.717748 2.176001 3.457021 4.174595 5.183426 19 H 2.947471 2.206625 2.707531 2.975285 3.889339 20 H 1.098180 2.165872 3.475876 3.927125 4.986485 21 H 1.096256 2.150730 2.874665 3.328875 4.194556 22 H 3.484697 3.993369 3.443546 2.161521 2.526616 23 H 3.334708 2.863052 2.124725 1.213833 1.845518 24 O 4.209206 3.801819 3.449638 2.719724 3.235201 25 C 5.454745 4.816533 4.213402 3.522137 3.675989 26 H 5.925856 5.123953 4.698606 4.302794 4.533277 27 C 6.587462 6.172449 5.537470 4.586010 4.589342 28 H 6.543466 6.294094 5.538131 4.373523 4.250788 29 H 7.550164 7.002662 6.271213 5.392542 5.250436 30 H 6.772469 6.499592 6.096014 5.173233 5.354180 31 H 5.641287 4.839543 3.928567 3.279438 3.140502 32 Br 3.476862 3.106068 2.457359 3.171852 3.318779 11 12 13 14 15 11 C 0.000000 12 H 1.092974 0.000000 13 H 1.099079 1.775458 0.000000 14 H 1.092695 1.780215 1.771054 0.000000 15 H 2.781633 2.525641 3.306244 3.709438 0.000000 16 C 3.051666 3.253736 2.834508 4.094558 2.150377 17 H 2.802535 2.790364 2.408500 3.871274 2.417990 18 H 4.087257 4.145490 3.899695 5.146613 2.540198 19 H 3.287779 3.788444 2.848718 4.201129 3.070871 20 H 4.729968 4.875783 5.017567 5.597439 2.548131 21 H 4.232323 4.391807 4.866388 4.859165 2.363155 22 H 4.676199 5.569757 4.918978 4.815440 4.949969 23 H 2.882111 3.864271 2.717715 3.252335 3.868273 24 O 3.975942 4.892393 3.428968 4.427045 4.830388 25 C 4.298306 5.244117 3.545140 4.550446 5.752646 26 H 4.562613 5.366873 3.621772 4.929742 5.964556 27 C 5.718785 6.712654 5.027860 5.829488 7.165449 28 H 5.872801 6.928134 5.358112 5.863788 7.318101 29 H 6.227890 7.198588 5.464422 6.232807 7.941079 30 H 6.414508 7.363571 5.697183 6.659643 7.522157 31 H 3.747757 4.737133 3.045819 3.774883 5.684973 32 Br 3.043298 3.091527 4.100530 3.086472 2.955191 16 17 18 19 20 16 C 0.000000 17 H 1.096028 0.000000 18 H 1.096881 1.767405 0.000000 19 H 1.096017 1.773953 1.792707 0.000000 20 H 2.703594 3.666695 2.389467 3.177822 0.000000 21 H 3.481617 4.287252 3.644062 3.959131 1.765488 22 H 4.655915 5.478202 5.264593 4.155378 4.328186 23 H 2.969560 3.495102 3.873593 2.305629 4.129153 24 O 3.282317 3.765717 3.998968 2.253354 4.723610 25 C 4.203757 4.382657 5.001671 3.224154 6.008564 26 H 4.215672 4.187225 4.935256 3.285433 6.351252 27 C 5.611787 5.880518 6.318853 4.570837 7.127102 28 H 5.985592 6.370550 6.722702 4.976765 7.175594 29 H 6.396448 6.516982 7.143353 5.392619 8.110446 30 H 5.792204 6.145988 6.335573 4.703067 7.167163 31 H 4.456845 4.491702 5.402699 3.645375 6.339133 32 Br 4.566867 4.833997 5.254251 5.032970 4.415139 21 22 23 24 25 21 H 0.000000 22 H 3.799512 0.000000 23 H 4.033760 2.436196 0.000000 24 O 5.107861 3.278481 1.512905 0.000000 25 C 6.306008 4.256253 2.389786 1.374203 0.000000 26 H 6.842606 5.247375 3.172228 2.080487 1.120709 27 C 7.419342 4.715166 3.521282 2.438234 1.540625 28 H 7.273881 4.136893 3.481063 2.726843 2.181056 29 H 8.365515 5.678566 4.377802 3.387064 2.208822 30 H 7.679605 5.062475 4.041449 2.710076 2.175110 31 H 6.363228 4.345367 2.396615 2.082506 1.119934 32 Br 2.918820 4.494508 4.293268 5.759057 6.503928 26 27 28 29 30 26 H 0.000000 27 C 2.148735 0.000000 28 H 3.074121 1.097902 0.000000 29 H 2.475866 1.099735 1.781908 0.000000 30 H 2.513724 1.097805 1.766962 1.781940 0.000000 31 H 1.763478 2.151311 2.517405 2.486863 3.072050 32 Br 7.083534 7.691922 7.476597 8.395344 8.322059 31 32 31 H 0.000000 32 Br 6.051695 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159570 0.753856 -1.738669 2 1 0 0.818419 0.610535 -2.221248 3 6 0 -0.196749 2.112770 -1.021902 4 1 0 0.027786 2.927225 -1.723776 5 1 0 -1.213274 2.283327 -0.644835 6 6 0 0.806712 2.144359 0.141059 7 6 0 0.599835 0.998989 1.155002 8 6 0 0.423310 -0.349128 0.459223 9 6 0 -0.403555 -0.375387 -0.733997 10 1 0 -0.412754 -1.370063 -1.195253 11 6 0 0.332634 -1.555488 1.363825 12 1 0 1.075775 -1.525591 2.164724 13 1 0 -0.665928 -1.568384 1.822828 14 1 0 0.453043 -2.483347 0.799412 15 1 0 1.490731 0.937409 1.790151 16 6 0 -0.615260 1.253157 2.088859 17 1 0 -0.602790 0.563912 2.940952 18 1 0 -0.554031 2.272161 2.490144 19 1 0 -1.565925 1.121575 1.559543 20 1 0 0.752938 3.104582 0.671227 21 1 0 1.821144 2.056116 -0.265042 22 1 0 -0.923036 0.716360 -2.525756 23 1 0 -1.536169 -0.178470 -0.344381 24 8 0 -2.945609 0.241613 0.010432 25 6 0 -3.755214 -0.844448 0.241613 26 1 0 -4.175168 -0.855321 1.280607 27 6 0 -4.956030 -0.928793 -0.719872 28 1 0 -4.609432 -0.997411 -1.759367 29 1 0 -5.601196 -1.794817 -0.512073 30 1 0 -5.563570 -0.017894 -0.640295 31 1 0 -3.208113 -1.818567 0.163999 32 35 0 2.722850 -0.719302 -0.324168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9904611 0.3267913 0.3107044 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1074.1553495375 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.988433 -0.150446 0.017923 0.006697 Ang= -17.45 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= 14771883. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 155. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1879 152. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 155. Iteration 1 A^-1*A deviation from orthogonality is 3.96D-15 for 1646 1630. Error on total polarization charges = 0.01168 SCF Done: E(RB3LYP) = -3040.12915329 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19761527D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262602. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.51D+02 1.50D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.55D+01 1.18D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.99D-01 1.25D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.80D-03 6.35D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.96D-06 2.92D-04. 52 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.97D-09 5.42D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.88D-12 1.12D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.35D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 537 with 99 vectors. Isotropic polarizability for W= 0.000000 206.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000916550 0.000703317 -0.000711604 2 1 -0.000025194 -0.000133861 -0.000123374 3 6 0.000020572 -0.000200735 0.000069080 4 1 -0.000097451 -0.000052195 0.000120013 5 1 -0.000321135 -0.000263974 0.000302863 6 6 -0.000023443 -0.000012722 0.000089334 7 6 0.000063759 -0.000069588 0.000189842 8 6 -0.000768231 -0.000069538 -0.001164444 9 6 0.000276344 0.000089763 0.001025830 10 1 0.000053054 -0.000940583 0.000406360 11 6 0.000042909 0.000016359 -0.000136347 12 1 0.000053996 0.000111551 0.000024112 13 1 -0.000072387 0.000489872 0.000146336 14 1 -0.000030354 0.000147445 0.000001306 15 1 -0.000169775 -0.000081130 0.000086577 16 6 0.000220940 0.000179085 0.000082776 17 1 0.000174555 0.000007234 0.000044065 18 1 -0.000001634 -0.000140250 0.000029172 19 1 0.000026369 -0.000202291 0.000267839 20 1 -0.000056132 -0.000123086 -0.000001949 21 1 0.000031009 0.000104568 0.000090586 22 1 0.000048603 -0.000175347 -0.000444846 23 1 -0.000054505 0.001247102 -0.001486279 24 8 0.000379690 -0.002094271 -0.000340969 25 6 -0.000204562 0.002732609 0.000558688 26 1 -0.000419579 -0.000064237 0.000254201 27 6 0.000711484 -0.001280011 0.000407649 28 1 -0.000319959 0.000185253 0.000434871 29 1 0.000022871 0.000127347 -0.000046483 30 1 -0.000116231 -0.000207974 -0.000539743 31 1 -0.000259483 -0.000293957 -0.000290524 32 35 -0.000102652 0.000264241 0.000655060 ------------------------------------------------------------------- Cartesian Forces: Max 0.002732609 RMS 0.000535496 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003705094 RMS 0.000517197 Search for a saddle point. Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02155 0.00194 0.00269 0.00340 0.00364 Eigenvalues --- 0.00443 0.00505 0.00606 0.01012 0.01231 Eigenvalues --- 0.01659 0.02069 0.02928 0.03458 0.03638 Eigenvalues --- 0.03951 0.04014 0.04042 0.04167 0.04331 Eigenvalues --- 0.04457 0.04518 0.04556 0.04681 0.04739 Eigenvalues --- 0.04800 0.05005 0.05099 0.05339 0.05537 Eigenvalues --- 0.05644 0.05909 0.06115 0.06259 0.06404 Eigenvalues --- 0.06550 0.06939 0.07138 0.07713 0.07857 Eigenvalues --- 0.08769 0.09906 0.10683 0.10908 0.12201 Eigenvalues --- 0.12278 0.12388 0.12603 0.13082 0.13364 Eigenvalues --- 0.14303 0.14806 0.15229 0.16359 0.16417 Eigenvalues --- 0.17436 0.17843 0.19391 0.19877 0.23250 Eigenvalues --- 0.24007 0.24256 0.25281 0.25725 0.26119 Eigenvalues --- 0.26742 0.27555 0.27574 0.28085 0.29950 Eigenvalues --- 0.30885 0.32478 0.32767 0.32915 0.33099 Eigenvalues --- 0.33118 0.33263 0.33361 0.33442 0.33544 Eigenvalues --- 0.33570 0.33641 0.33797 0.33868 0.33987 Eigenvalues --- 0.34285 0.34522 0.35072 0.35870 0.41767 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 0.67378 -0.55866 -0.27207 0.12261 -0.10463 D55 A49 A62 D13 D43 1 0.08640 0.08324 -0.07769 -0.06426 -0.06355 RFO step: Lambda0=9.970280223D-05 Lambda=-7.13316564D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07541489 RMS(Int)= 0.00175143 Iteration 2 RMS(Cart)= 0.00414754 RMS(Int)= 0.00004372 Iteration 3 RMS(Cart)= 0.00000674 RMS(Int)= 0.00004362 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07860 -0.00013 0.00000 -0.00041 -0.00041 2.07819 R2 2.90415 -0.00120 0.00000 -0.00368 -0.00367 2.90048 R3 2.89325 -0.00012 0.00000 -0.00005 -0.00001 2.89323 R4 2.07336 0.00021 0.00000 0.00077 0.00077 2.07413 R5 2.07559 0.00004 0.00000 -0.00000 -0.00000 2.07558 R6 2.07405 -0.00025 0.00000 -0.00012 -0.00012 2.07393 R7 2.90330 -0.00019 0.00000 -0.00135 -0.00138 2.90193 R8 2.91701 0.00027 0.00000 -0.00029 -0.00033 2.91668 R9 2.07526 -0.00005 0.00000 -0.00016 -0.00016 2.07510 R10 2.07162 0.00011 0.00000 0.00049 0.00049 2.07211 R11 2.88621 0.00067 0.00000 0.00317 0.00316 2.88936 R12 2.07087 -0.00010 0.00000 -0.00013 -0.00013 2.07074 R13 2.93556 -0.00036 0.00000 -0.00004 -0.00004 2.93552 R14 2.74379 0.00051 0.00000 0.00804 0.00807 2.75187 R15 2.85457 0.00062 0.00000 0.00230 0.00230 2.85687 R16 4.64374 0.00069 0.00000 -0.05483 -0.05483 4.58891 R17 2.07201 -0.00001 0.00000 0.00026 0.00026 2.07227 R18 2.29381 0.00093 0.00000 -0.01738 -0.01738 2.27643 R19 2.06542 0.00013 0.00000 0.00042 0.00042 2.06584 R20 2.07696 -0.00016 0.00000 -0.00080 -0.00080 2.07616 R21 2.06489 0.00002 0.00000 0.00022 0.00022 2.06511 R22 2.07119 -0.00007 0.00000 -0.00043 -0.00043 2.07076 R23 2.07280 0.00001 0.00000 -0.00020 -0.00020 2.07261 R24 2.07117 0.00001 0.00000 0.00036 0.00036 2.07153 R25 2.85898 -0.00010 0.00000 0.04034 0.04034 2.89932 R26 2.59687 0.00032 0.00000 -0.00158 -0.00158 2.59529 R27 2.11783 -0.00033 0.00000 0.00001 0.00001 2.11784 R28 2.91136 0.00073 0.00000 0.00499 0.00499 2.91635 R29 2.11637 -0.00015 0.00000 0.00129 0.00129 2.11766 R30 2.07473 0.00033 0.00000 0.00075 0.00075 2.07548 R31 2.07820 0.00003 0.00000 0.00087 0.00087 2.07907 R32 2.07455 0.00036 0.00000 0.00088 0.00088 2.07543 A1 1.91915 -0.00029 0.00000 -0.00174 -0.00174 1.91741 A2 1.91079 -0.00027 0.00000 0.00001 0.00002 1.91081 A3 1.87497 0.00025 0.00000 0.00005 0.00003 1.87500 A4 1.92014 0.00104 0.00000 0.01197 0.01190 1.93204 A5 1.92620 -0.00043 0.00000 -0.00443 -0.00440 1.92180 A6 1.91203 -0.00032 0.00000 -0.00620 -0.00618 1.90585 A7 1.93125 0.00015 0.00000 -0.00253 -0.00249 1.92877 A8 1.89658 -0.00021 0.00000 0.00063 0.00063 1.89721 A9 1.93416 -0.00056 0.00000 0.00049 0.00042 1.93458 A10 1.86884 -0.00010 0.00000 -0.00236 -0.00238 1.86646 A11 1.91235 0.00019 0.00000 0.00221 0.00222 1.91456 A12 1.91950 0.00055 0.00000 0.00148 0.00150 1.92100 A13 1.97624 0.00026 0.00000 -0.00330 -0.00341 1.97283 A14 1.92990 -0.00021 0.00000 -0.00079 -0.00076 1.92913 A15 1.89898 0.00003 0.00000 0.00335 0.00338 1.90236 A16 1.90193 0.00007 0.00000 -0.00010 -0.00005 1.90188 A17 1.88349 -0.00021 0.00000 0.00063 0.00064 1.88413 A18 1.86976 0.00004 0.00000 0.00045 0.00044 1.87020 A19 1.95109 0.00017 0.00000 0.00110 0.00100 1.95209 A20 1.88962 -0.00001 0.00000 -0.00028 -0.00027 1.88936 A21 1.95876 -0.00052 0.00000 -0.00307 -0.00302 1.95574 A22 1.88431 -0.00028 0.00000 0.00104 0.00107 1.88537 A23 1.90485 0.00048 0.00000 -0.00201 -0.00197 1.90288 A24 1.87200 0.00016 0.00000 0.00351 0.00349 1.87549 A25 2.04447 -0.00061 0.00000 -0.01109 -0.01113 2.03334 A26 2.02533 0.00005 0.00000 -0.00293 -0.00295 2.02238 A27 1.74166 -0.00007 0.00000 0.01021 0.01024 1.75190 A28 2.03030 0.00080 0.00000 0.00402 0.00393 2.03424 A29 1.84232 0.00001 0.00000 0.00309 0.00312 1.84544 A30 1.69792 -0.00031 0.00000 0.00298 0.00297 1.70089 A31 2.02103 -0.00020 0.00000 0.00133 0.00119 2.02222 A32 1.97620 -0.00034 0.00000 -0.01449 -0.01451 1.96168 A33 1.81282 -0.00020 0.00000 0.00538 0.00532 1.81814 A34 1.94647 0.00042 0.00000 0.00360 0.00369 1.95016 A35 1.83865 0.00082 0.00000 0.00820 0.00821 1.84686 A36 1.84873 -0.00049 0.00000 -0.00219 -0.00219 1.84654 A37 1.95644 -0.00018 0.00000 -0.00282 -0.00282 1.95363 A38 1.89020 0.00067 0.00000 0.00603 0.00603 1.89623 A39 1.94142 0.00013 0.00000 0.00041 0.00041 1.94183 A40 1.88814 -0.00030 0.00000 -0.00203 -0.00203 1.88610 A41 1.90371 -0.00008 0.00000 -0.00152 -0.00152 1.90220 A42 1.88165 -0.00025 0.00000 0.00001 0.00000 1.88165 A43 1.93432 0.00015 0.00000 0.00084 0.00084 1.93516 A44 1.90526 -0.00003 0.00000 0.00158 0.00158 1.90685 A45 1.94819 -0.00044 0.00000 0.00264 0.00263 1.95082 A46 1.87460 0.00000 0.00000 0.00066 0.00066 1.87526 A47 1.88581 0.00024 0.00000 -0.00096 -0.00096 1.88485 A48 1.91413 0.00009 0.00000 -0.00494 -0.00494 1.90919 A49 1.94858 -0.00253 0.00000 -0.05637 -0.05637 1.89221 A50 1.96535 0.00079 0.00000 0.00734 0.00734 1.97269 A51 1.97956 -0.00193 0.00000 -0.00661 -0.00661 1.97295 A52 1.96921 0.00091 0.00000 0.00455 0.00451 1.97372 A53 1.86083 0.00060 0.00000 0.00114 0.00115 1.86198 A54 1.81200 -0.00019 0.00000 -0.00083 -0.00084 1.81115 A55 1.86491 -0.00007 0.00000 -0.00577 -0.00578 1.85914 A56 1.92650 -0.00038 0.00000 -0.00426 -0.00426 1.92224 A57 1.96324 -0.00029 0.00000 -0.00048 -0.00049 1.96275 A58 1.91844 0.00060 0.00000 0.00356 0.00357 1.92201 A59 1.89113 0.00013 0.00000 -0.00146 -0.00147 1.88967 A60 1.87046 0.00018 0.00000 0.00410 0.00410 1.87456 A61 1.89131 -0.00022 0.00000 -0.00125 -0.00125 1.89006 A62 3.01706 0.00159 0.00000 0.02218 0.02208 3.03914 A63 3.06839 -0.00371 0.00000 -0.04923 -0.04925 3.01914 D1 0.98550 -0.00010 0.00000 -0.02311 -0.02311 0.96239 D2 3.03268 -0.00027 0.00000 -0.02706 -0.02704 3.00564 D3 -1.13952 -0.00006 0.00000 -0.02451 -0.02451 -1.16403 D4 3.09136 0.00003 0.00000 -0.01658 -0.01656 3.07479 D5 -1.14465 -0.00013 0.00000 -0.02052 -0.02049 -1.16514 D6 0.96634 0.00007 0.00000 -0.01798 -0.01796 0.94837 D7 -1.07990 0.00004 0.00000 -0.01939 -0.01940 -1.09929 D8 0.96729 -0.00013 0.00000 -0.02333 -0.02333 0.94395 D9 3.07827 0.00007 0.00000 -0.02079 -0.02080 3.05747 D10 1.22392 -0.00010 0.00000 0.02051 0.02055 1.24447 D11 -1.05563 -0.00019 0.00000 0.02844 0.02839 -1.02724 D12 -3.05270 0.00066 0.00000 0.03464 0.03465 -3.01805 D13 -0.88696 -0.00022 0.00000 0.01511 0.01512 -0.87184 D14 3.11667 -0.00031 0.00000 0.02303 0.02297 3.13964 D15 1.11960 0.00054 0.00000 0.02924 0.02923 1.14883 D16 -3.00737 -0.00015 0.00000 0.01696 0.01700 -2.99037 D17 0.99626 -0.00024 0.00000 0.02488 0.02485 1.02110 D18 -1.00081 0.00062 0.00000 0.03109 0.03111 -0.96971 D19 -0.96838 0.00017 0.00000 0.00217 0.00223 -0.96615 D20 -3.10845 0.00005 0.00000 0.00527 0.00531 -3.10315 D21 1.12577 0.00010 0.00000 0.00317 0.00319 1.12896 D22 -3.10445 0.00023 0.00000 0.00354 0.00358 -3.10087 D23 1.03866 0.00011 0.00000 0.00665 0.00666 1.04532 D24 -1.01030 0.00016 0.00000 0.00455 0.00454 -1.00576 D25 1.12900 -0.00008 0.00000 0.00424 0.00426 1.13326 D26 -1.01108 -0.00020 0.00000 0.00734 0.00734 -1.00373 D27 -3.06004 -0.00015 0.00000 0.00524 0.00523 -3.05482 D28 0.81556 0.00025 0.00000 0.02415 0.02415 0.83971 D29 2.88896 -0.00000 0.00000 0.02591 0.02589 2.91485 D30 -1.33142 -0.00013 0.00000 0.02824 0.02822 -1.30319 D31 2.97108 0.00021 0.00000 0.02075 0.02076 2.99185 D32 -1.23870 -0.00004 0.00000 0.02251 0.02250 -1.21620 D33 0.82411 -0.00017 0.00000 0.02484 0.02484 0.84894 D34 -1.28741 0.00018 0.00000 0.02158 0.02160 -1.26580 D35 0.78599 -0.00007 0.00000 0.02334 0.02334 0.80934 D36 2.84880 -0.00019 0.00000 0.02567 0.02568 2.87448 D37 -0.72336 0.00019 0.00000 -0.02381 -0.02379 -0.74715 D38 3.05304 -0.00048 0.00000 -0.01008 -0.01013 3.04291 D39 1.25273 -0.00009 0.00000 -0.01819 -0.01822 1.23450 D40 -2.79991 0.00028 0.00000 -0.02478 -0.02473 -2.82465 D41 0.97649 -0.00038 0.00000 -0.01104 -0.01107 0.96542 D42 -0.82383 -0.00000 0.00000 -0.01916 -0.01917 -0.84299 D43 1.45393 -0.00001 0.00000 -0.02844 -0.02840 1.42554 D44 -1.05285 -0.00067 0.00000 -0.01470 -0.01474 -1.06759 D45 -2.85316 -0.00029 0.00000 -0.02282 -0.02283 -2.87600 D46 -2.90579 0.00019 0.00000 0.02977 0.02974 -2.87605 D47 -0.84450 0.00026 0.00000 0.03206 0.03203 -0.81248 D48 1.27445 0.00007 0.00000 0.02863 0.02860 1.30305 D49 1.20459 -0.00002 0.00000 0.03198 0.03201 1.23660 D50 -3.01731 0.00005 0.00000 0.03426 0.03429 -2.98301 D51 -0.89836 -0.00014 0.00000 0.03083 0.03087 -0.86749 D52 -0.83258 -0.00003 0.00000 0.02989 0.02988 -0.80270 D53 1.22870 0.00005 0.00000 0.03217 0.03217 1.26087 D54 -2.93553 -0.00015 0.00000 0.02874 0.02874 -2.90679 D55 0.78102 -0.00053 0.00000 0.00115 0.00112 0.78213 D56 3.07464 -0.00080 0.00000 -0.01521 -0.01529 3.05935 D57 -1.21080 -0.00072 0.00000 -0.01148 -0.01146 -1.22226 D58 -2.99719 -0.00014 0.00000 -0.01517 -0.01518 -3.01237 D59 -0.70356 -0.00041 0.00000 -0.03153 -0.03159 -0.73516 D60 1.29417 -0.00033 0.00000 -0.02780 -0.02776 1.26641 D61 -1.13781 -0.00016 0.00000 -0.00799 -0.00799 -1.14581 D62 1.15581 -0.00043 0.00000 -0.02435 -0.02440 1.13141 D63 -3.12964 -0.00035 0.00000 -0.02062 -0.02057 3.13298 D64 -0.76299 0.00007 0.00000 -0.02247 -0.02249 -0.78547 D65 1.31873 0.00003 0.00000 -0.02277 -0.02280 1.29594 D66 -2.89966 0.00021 0.00000 -0.01878 -0.01880 -2.91846 D67 3.00819 -0.00007 0.00000 -0.00329 -0.00326 3.00493 D68 -1.19328 -0.00011 0.00000 -0.00360 -0.00357 -1.19685 D69 0.87152 0.00007 0.00000 0.00039 0.00043 0.87194 D70 1.06385 -0.00016 0.00000 -0.00995 -0.00996 1.05388 D71 -3.13762 -0.00020 0.00000 -0.01026 -0.01027 3.13529 D72 -1.07283 -0.00002 0.00000 -0.00627 -0.00627 -1.07910 D73 2.50262 -0.00116 0.00000 -0.05079 -0.05089 2.45173 D74 -1.66909 -0.00052 0.00000 -0.03514 -0.03481 -1.70390 D75 0.43727 0.00032 0.00000 -0.02522 -0.02545 0.41182 D76 2.08500 0.00047 0.00000 0.03031 0.03034 2.11534 D77 -2.08292 0.00042 0.00000 0.03244 0.03244 -2.05048 D78 0.04071 -0.00045 0.00000 0.02323 0.02320 0.06391 D79 1.04154 0.00012 0.00000 0.00727 0.00728 1.04882 D80 -3.12713 -0.00018 0.00000 0.00206 0.00207 -3.12506 D81 -1.01806 -0.00024 0.00000 0.00264 0.00265 -1.01541 D82 -3.06867 0.00029 0.00000 0.01310 0.01309 -3.05557 D83 -0.95415 -0.00001 0.00000 0.00788 0.00789 -0.94626 D84 1.15492 -0.00007 0.00000 0.00846 0.00847 1.16339 D85 -1.13938 0.00031 0.00000 0.01016 0.01015 -1.12923 D86 0.97514 0.00001 0.00000 0.00495 0.00494 0.98008 D87 3.08421 -0.00005 0.00000 0.00553 0.00552 3.08973 Item Value Threshold Converged? Maximum Force 0.003705 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.294395 0.001800 NO RMS Displacement 0.075667 0.001200 NO Predicted change in Energy=-3.237790D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045972 0.060320 0.069589 2 1 0 -0.106837 0.144713 1.164385 3 6 0 1.424233 0.017281 -0.369119 4 1 0 1.956311 -0.793133 0.147114 5 1 0 1.464687 -0.206666 -1.442742 6 6 0 2.119032 1.356681 -0.083756 7 6 0 1.398582 2.560077 -0.727962 8 6 0 -0.105214 2.536967 -0.452538 9 6 0 -0.768487 1.246352 -0.574899 10 1 0 -1.823552 1.302525 -0.281281 11 6 0 -0.881699 3.743669 -0.928415 12 1 0 -0.375500 4.679717 -0.678104 13 1 0 -0.978462 3.690399 -2.021505 14 1 0 -1.888638 3.759476 -0.504085 15 1 0 1.808806 3.478528 -0.293312 16 6 0 1.631447 2.626220 -2.262395 17 1 0 1.350524 3.608745 -2.658001 18 1 0 2.697773 2.479592 -2.473037 19 1 0 1.047444 1.866945 -2.795414 20 1 0 3.159163 1.333511 -0.435046 21 1 0 2.147295 1.520333 1.000108 22 1 0 -0.552754 -0.870091 -0.217110 23 1 0 -0.768797 0.987572 -1.751411 24 8 0 -0.722223 0.428541 -3.179434 25 6 0 -1.907911 0.731380 -3.802786 26 1 0 -1.771072 1.343643 -4.731446 27 6 0 -2.712179 -0.520558 -4.212019 28 1 0 -2.955276 -1.120489 -3.324753 29 1 0 -3.651846 -0.267242 -4.725132 30 1 0 -2.113203 -1.152229 -4.881659 31 1 0 -2.590192 1.355604 -3.169842 32 35 0 -0.123940 3.064969 1.917636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099729 0.000000 3 C 1.534868 2.170725 0.000000 4 H 2.177965 2.484145 1.098351 0.000000 5 H 2.154186 3.064355 1.097477 1.764450 0.000000 6 C 2.528104 2.825105 1.535633 2.168290 2.172340 7 C 2.995264 3.417784 2.568119 3.510105 2.858346 8 C 2.531780 2.887443 2.948726 3.962201 3.312494 9 C 1.531034 2.162522 2.522099 3.479271 2.802049 10 H 2.196810 2.525389 3.493948 4.343118 3.799891 11 C 3.906598 4.234703 4.417703 5.458355 4.623332 12 H 4.691104 4.902368 5.007276 6.005865 5.277092 13 H 4.291816 4.845773 4.689896 5.780819 4.635845 14 H 4.172322 4.361780 4.999735 5.994493 5.277893 15 H 3.905899 4.112043 3.483371 4.296839 3.875598 16 C 3.851718 4.574094 3.230170 4.195623 2.953791 17 H 4.688418 5.360416 4.259464 5.254730 4.005901 18 H 4.454881 5.152508 3.480137 4.257428 3.130174 19 H 3.559170 4.469727 3.074107 4.069463 2.510712 20 H 3.485479 3.825987 2.178713 2.511649 2.501768 21 H 2.794266 2.645832 2.157954 2.473095 3.068550 22 H 1.097584 1.771214 2.172329 2.536531 2.452015 23 H 2.167559 3.106521 2.767956 3.768491 2.551457 24 O 3.339019 4.396364 3.560095 4.442179 2.863942 25 C 4.348842 5.316092 4.837685 5.732196 4.221867 26 H 5.260497 6.242430 5.567684 6.500734 4.867152 27 C 5.077228 6.011332 5.671601 6.393054 5.021318 28 H 4.623842 5.465043 5.404664 6.023679 4.890104 29 H 6.008242 6.886451 6.694952 7.447602 6.079199 30 H 5.500779 6.500939 5.851856 6.479078 5.051884 31 H 4.317954 5.139926 5.074521 6.024115 4.676067 32 Br 3.528352 3.015887 4.112723 4.727276 4.951714 6 7 8 9 10 6 C 0.000000 7 C 1.543441 0.000000 8 C 2.544866 1.528985 0.000000 9 C 2.931068 2.538797 1.456225 0.000000 10 H 3.947900 3.487566 2.122702 1.096599 0.000000 11 C 3.926263 2.576966 1.511792 2.524753 2.695376 12 H 4.197440 2.764548 2.171476 3.457323 3.695910 13 H 4.335387 2.932784 2.134157 2.847828 3.073191 14 H 4.691643 3.506351 2.162819 2.752371 2.467891 15 H 2.154620 1.095791 2.139010 3.421161 4.234284 16 C 2.568255 1.553411 2.509889 3.242123 4.196904 17 H 3.505586 2.197058 2.851657 3.796106 4.587179 18 H 2.702690 2.177076 3.455784 4.139899 5.160588 19 H 2.960026 2.208639 2.695667 2.934864 3.857727 20 H 1.098096 2.165619 3.479191 3.931105 4.985183 21 H 1.096514 2.151247 2.866622 3.325282 4.178161 22 H 3.480623 3.979289 3.444382 2.157287 2.517798 23 H 3.355126 2.866663 2.127920 1.204636 1.836569 24 O 4.303184 3.879559 3.501732 2.730303 3.221189 25 C 5.517105 4.871506 4.211179 3.461609 3.568518 26 H 6.060866 5.249219 4.744276 4.276859 4.450664 27 C 6.626249 6.207038 5.502584 4.486485 4.423120 28 H 6.510685 6.264660 5.454306 4.236234 4.051483 29 H 7.581723 7.034054 6.220711 5.275335 5.055159 30 H 6.872140 6.585366 6.104040 5.109758 5.222373 31 H 5.630338 4.829477 3.867102 3.172424 2.989037 32 Br 3.457563 3.093894 2.428345 3.152069 3.290916 11 12 13 14 15 11 C 0.000000 12 H 1.093197 0.000000 13 H 1.098656 1.773989 0.000000 14 H 1.092809 1.779526 1.770806 0.000000 15 H 2.777134 2.522323 3.286397 3.714088 0.000000 16 C 3.056812 3.279430 2.828804 4.094743 2.152945 17 H 2.827099 2.836570 2.415775 3.892845 2.412205 18 H 4.098337 4.184177 3.896747 5.152673 2.557213 19 H 3.275572 3.797296 2.833411 4.177612 3.072033 20 H 4.730839 4.873398 5.019135 5.600925 2.538632 21 H 4.223414 4.377510 4.858980 4.854391 2.371084 22 H 4.679844 5.571742 4.922920 4.826990 4.949067 23 H 2.878566 3.865050 2.724369 3.239340 3.869749 24 O 4.010311 4.944630 3.470761 4.428673 4.902880 25 C 4.288240 5.263201 3.576679 4.477853 5.803207 26 H 4.584119 5.431997 3.671413 4.870385 6.088538 27 C 5.684747 6.707569 5.053345 5.722385 7.196406 28 H 5.805358 6.877673 5.361986 5.736544 7.282655 29 H 6.178687 7.182289 5.488124 6.094308 7.968095 30 H 6.412063 7.396018 5.737523 6.583193 7.607824 31 H 3.694022 4.707796 3.060657 3.657464 5.668546 32 Br 3.022390 3.067338 4.078995 3.075912 2.965608 16 17 18 19 20 16 C 0.000000 17 H 1.095800 0.000000 18 H 1.096777 1.767563 0.000000 19 H 1.096206 1.773304 1.789651 0.000000 20 H 2.710021 3.659152 2.383231 3.211735 0.000000 21 H 3.483248 4.286966 3.644989 3.966838 1.765913 22 H 4.601969 5.444299 5.184160 4.086521 4.322232 23 H 2.950838 3.490555 3.842392 2.271997 4.157085 24 O 3.348211 3.831693 4.049960 2.312617 4.838986 25 C 4.300032 4.495237 5.102626 3.322413 6.113875 26 H 4.395264 4.378837 5.134331 3.459204 6.539600 27 C 5.707042 5.997639 6.425927 4.673511 7.223278 28 H 6.017014 6.430406 6.755957 5.022621 7.194364 29 H 6.507717 6.657327 7.275623 5.510162 8.207136 30 H 5.929555 6.293562 6.491307 4.843296 7.331378 31 H 4.501128 4.568135 5.450821 3.692432 6.366684 32 Br 4.554838 4.837995 5.251928 5.002024 4.394522 21 22 23 24 25 21 H 0.000000 22 H 3.806050 0.000000 23 H 4.044538 2.419022 0.000000 24 O 5.186012 3.238908 1.534253 0.000000 25 C 6.335214 4.154303 2.360371 1.373366 0.000000 26 H 6.945180 5.173408 3.164166 2.084763 1.120714 27 C 7.412556 4.554622 3.479336 2.434532 1.543266 28 H 7.191286 3.936020 3.420528 2.721605 2.180575 29 H 8.342891 5.503640 4.327764 3.384669 2.211171 30 H 7.738838 4.926725 4.023011 2.707624 2.180388 31 H 6.313430 4.221789 2.337707 2.085388 1.120616 32 Br 2.895905 4.497301 4.265364 5.769646 6.430507 26 27 28 29 30 26 H 0.000000 27 C 2.151914 0.000000 28 H 3.074585 1.098296 0.000000 29 H 2.476349 1.100195 1.781657 0.000000 30 H 2.523687 1.098270 1.770325 1.781889 0.000000 31 H 1.763436 2.149651 2.507653 2.485893 3.073607 32 Br 7.063023 7.558284 7.281288 8.226549 8.244534 31 32 31 H 0.000000 32 Br 5.906502 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208515 0.647214 -1.753709 2 1 0 0.734613 0.422942 -2.272956 3 6 0 -0.156204 2.064330 -1.166456 4 1 0 0.079058 2.797166 -1.950024 5 1 0 -1.149628 2.320653 -0.776760 6 6 0 0.888707 2.152674 -0.044616 7 6 0 0.663542 1.113006 1.073686 8 6 0 0.433941 -0.289242 0.509079 9 6 0 -0.442258 -0.387670 -0.649877 10 1 0 -0.486460 -1.411667 -1.039756 11 6 0 0.335463 -1.402430 1.527229 12 1 0 1.114846 -1.328131 2.290198 13 1 0 -0.639744 -1.334590 2.028642 14 1 0 0.398085 -2.383197 1.049310 15 1 0 1.561834 1.083219 1.700536 16 6 0 -0.532012 1.491901 1.990297 17 1 0 -0.513522 0.908171 2.917494 18 1 0 -0.454612 2.550475 2.266614 19 1 0 -1.494769 1.313950 1.497245 20 1 0 0.894423 3.157555 0.398098 21 1 0 1.884617 1.981051 -0.470120 22 1 0 -1.016275 0.574755 -2.493279 23 1 0 -1.550240 -0.142540 -0.245605 24 8 0 -2.989849 0.291652 0.059246 25 6 0 -3.737480 -0.832139 0.312773 26 1 0 -4.207917 -0.825428 1.329948 27 6 0 -4.880935 -1.038740 -0.702853 28 1 0 -4.471870 -1.142301 -1.716853 29 1 0 -5.483639 -1.932069 -0.481178 30 1 0 -5.546884 -0.165411 -0.704884 31 1 0 -3.130835 -1.774323 0.305644 32 35 0 2.663206 -0.803341 -0.305132 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9596163 0.3330778 0.3140151 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1075.6548951272 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999127 0.041304 -0.003871 0.004999 Ang= 4.79 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= 14785200. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 170. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1897 152. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 170. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1493 182. Error on total polarization charges = 0.01173 SCF Done: E(RB3LYP) = -3040.12944059 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19764573D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262595. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.46D+02 1.49D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.41D+01 1.25D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.89D-01 1.17D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.75D-03 6.46D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.65D-06 2.93D-04. 52 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.76D-09 5.08D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.76D-12 1.28D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.26D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 537 with 99 vectors. Isotropic polarizability for W= 0.000000 205.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020328 0.000034478 -0.000001189 2 1 0.000068366 -0.000120360 0.000052137 3 6 0.000060124 -0.000099056 0.000005125 4 1 0.000013887 0.000007045 0.000027807 5 1 -0.000039023 -0.000122055 0.000212562 6 6 0.000034657 0.000127538 -0.000036468 7 6 -0.000050229 -0.000061674 -0.000019557 8 6 0.000001566 0.000014670 0.000006425 9 6 0.000000355 -0.000109554 0.000125054 10 1 0.000047643 0.000036312 0.000008081 11 6 -0.000008143 -0.000000060 -0.000059361 12 1 0.000043598 0.000016456 0.000069130 13 1 0.000052641 0.000074208 0.000086796 14 1 0.000021298 -0.000010674 -0.000009114 15 1 -0.000029747 0.000078321 0.000016993 16 6 0.000022690 0.000016162 -0.000029283 17 1 0.000022830 0.000023379 0.000012004 18 1 0.000000303 -0.000009564 0.000016289 19 1 0.000318661 0.000106042 0.000219784 20 1 0.000011710 0.000032896 0.000023523 21 1 0.000002892 -0.000110578 -0.000131193 22 1 0.000091925 0.000110792 0.000105237 23 1 0.000009813 0.000060296 -0.000034598 24 8 -0.000739828 0.000135206 -0.000971907 25 6 0.000101138 -0.000284780 0.000049983 26 1 0.000016922 0.000065223 -0.000014076 27 6 0.000266655 -0.000165312 0.000184623 28 1 -0.000007655 0.000006903 0.000024945 29 1 0.000007999 0.000016963 -0.000037031 30 1 -0.000151817 0.000046875 0.000005212 31 1 -0.000004053 -0.000010456 -0.000047759 32 35 -0.000207503 0.000094359 0.000139826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971907 RMS 0.000153641 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001509954 RMS 0.000235174 Search for a saddle point. Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01889 -0.00550 -0.00086 0.00247 0.00319 Eigenvalues --- 0.00324 0.00424 0.00530 0.01037 0.01368 Eigenvalues --- 0.01660 0.02027 0.02710 0.03034 0.03606 Eigenvalues --- 0.03875 0.04028 0.04043 0.04184 0.04311 Eigenvalues --- 0.04430 0.04503 0.04550 0.04560 0.04659 Eigenvalues --- 0.04782 0.04843 0.05106 0.05282 0.05452 Eigenvalues --- 0.05606 0.05762 0.06075 0.06354 0.06405 Eigenvalues --- 0.06751 0.07058 0.07267 0.07606 0.07833 Eigenvalues --- 0.08660 0.09023 0.10353 0.10550 0.12080 Eigenvalues --- 0.12107 0.12331 0.12507 0.12737 0.12887 Eigenvalues --- 0.14154 0.14667 0.15157 0.16181 0.16220 Eigenvalues --- 0.17084 0.17855 0.18886 0.20002 0.22912 Eigenvalues --- 0.23046 0.24269 0.25027 0.25700 0.25763 Eigenvalues --- 0.26660 0.27261 0.27475 0.28036 0.29719 Eigenvalues --- 0.30549 0.32536 0.32745 0.32923 0.32961 Eigenvalues --- 0.33002 0.33330 0.33345 0.33419 0.33498 Eigenvalues --- 0.33556 0.33624 0.33739 0.33851 0.33884 Eigenvalues --- 0.34326 0.34475 0.35020 0.35331 0.41649 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 0.65696 -0.58073 -0.24690 0.12404 -0.11154 D55 A62 D13 D41 D57 1 0.09443 -0.08519 -0.07051 0.06917 0.06848 RFO step: Lambda0=1.180426024D-08 Lambda=-5.51089936D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12366713 RMS(Int)= 0.03782276 Iteration 2 RMS(Cart)= 0.10690648 RMS(Int)= 0.01263752 Iteration 3 RMS(Cart)= 0.05029417 RMS(Int)= 0.00105807 Iteration 4 RMS(Cart)= 0.00188407 RMS(Int)= 0.00001137 Iteration 5 RMS(Cart)= 0.00000263 RMS(Int)= 0.00001131 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07819 0.00004 0.00000 0.00011 0.00011 2.07830 R2 2.90048 -0.00002 0.00000 -0.00331 -0.00331 2.89717 R3 2.89323 0.00037 0.00000 -0.00002 -0.00001 2.89322 R4 2.07413 -0.00017 0.00000 -0.00196 -0.00196 2.07217 R5 2.07558 0.00001 0.00000 0.00017 0.00017 2.07575 R6 2.07393 -0.00019 0.00000 0.00011 0.00011 2.07404 R7 2.90193 0.00008 0.00000 -0.00036 -0.00036 2.90157 R8 2.91668 0.00001 0.00000 0.00115 0.00114 2.91782 R9 2.07510 0.00001 0.00000 -0.00014 -0.00014 2.07496 R10 2.07211 -0.00015 0.00000 -0.00011 -0.00011 2.07200 R11 2.88936 0.00030 0.00000 0.00310 0.00310 2.89246 R12 2.07074 0.00006 0.00000 0.00014 0.00014 2.07089 R13 2.93552 -0.00014 0.00000 0.00002 0.00002 2.93554 R14 2.75187 0.00040 0.00000 -0.00018 -0.00018 2.75168 R15 2.85687 -0.00002 0.00000 -0.00139 -0.00139 2.85548 R16 4.58891 0.00016 0.00000 0.00060 0.00060 4.58951 R17 2.07227 -0.00004 0.00000 0.00007 0.00007 2.07235 R18 2.27643 0.00081 0.00000 -0.00075 -0.00075 2.27568 R19 2.06584 0.00005 0.00000 0.00008 0.00008 2.06592 R20 2.07616 -0.00009 0.00000 0.00222 0.00222 2.07837 R21 2.06511 -0.00003 0.00000 -0.00026 -0.00026 2.06485 R22 2.07076 0.00001 0.00000 -0.00017 -0.00017 2.07059 R23 2.07261 0.00000 0.00000 -0.00011 -0.00011 2.07250 R24 2.07153 -0.00035 0.00000 -0.00333 -0.00333 2.06820 R25 2.89932 0.00077 0.00000 0.00017 0.00017 2.89949 R26 2.59529 -0.00032 0.00000 -0.00441 -0.00441 2.59088 R27 2.11784 0.00005 0.00000 -0.00030 -0.00030 2.11754 R28 2.91635 -0.00003 0.00000 0.00532 0.00532 2.92167 R29 2.11766 -0.00003 0.00000 0.00196 0.00196 2.11962 R30 2.07548 0.00002 0.00000 0.00178 0.00178 2.07726 R31 2.07907 0.00002 0.00000 0.00052 0.00052 2.07959 R32 2.07543 -0.00012 0.00000 -0.00028 -0.00028 2.07515 A1 1.91741 -0.00025 0.00000 -0.00091 -0.00094 1.91647 A2 1.91081 0.00002 0.00000 0.00089 0.00089 1.91169 A3 1.87500 0.00002 0.00000 -0.00144 -0.00144 1.87356 A4 1.93204 0.00038 0.00000 0.00567 0.00569 1.93773 A5 1.92180 -0.00004 0.00000 -0.00093 -0.00092 1.92088 A6 1.90585 -0.00014 0.00000 -0.00352 -0.00353 1.90232 A7 1.92877 0.00011 0.00000 -0.00091 -0.00091 1.92786 A8 1.89721 -0.00001 0.00000 -0.00174 -0.00172 1.89548 A9 1.93458 -0.00030 0.00000 -0.00605 -0.00607 1.92851 A10 1.86646 -0.00008 0.00000 -0.00062 -0.00064 1.86582 A11 1.91456 -0.00001 0.00000 0.00031 0.00029 1.91485 A12 1.92100 0.00030 0.00000 0.00932 0.00933 1.93033 A13 1.97283 0.00030 0.00000 0.00201 0.00201 1.97484 A14 1.92913 0.00005 0.00000 0.00196 0.00196 1.93109 A15 1.90236 -0.00026 0.00000 -0.00399 -0.00399 1.89837 A16 1.90188 -0.00010 0.00000 -0.00045 -0.00045 1.90143 A17 1.88413 -0.00004 0.00000 0.00046 0.00046 1.88459 A18 1.87020 0.00004 0.00000 -0.00014 -0.00013 1.87007 A19 1.95209 -0.00013 0.00000 0.00269 0.00268 1.95477 A20 1.88936 0.00009 0.00000 -0.00073 -0.00073 1.88862 A21 1.95574 -0.00016 0.00000 -0.00244 -0.00246 1.95328 A22 1.88537 -0.00010 0.00000 -0.00252 -0.00251 1.88286 A23 1.90288 0.00041 0.00000 0.00667 0.00668 1.90956 A24 1.87549 -0.00011 0.00000 -0.00409 -0.00409 1.87140 A25 2.03334 0.00018 0.00000 -0.00149 -0.00150 2.03184 A26 2.02238 -0.00018 0.00000 -0.00011 -0.00011 2.02227 A27 1.75190 0.00003 0.00000 0.00131 0.00131 1.75322 A28 2.03424 0.00011 0.00000 0.00165 0.00167 2.03590 A29 1.84544 -0.00012 0.00000 -0.00260 -0.00260 1.84284 A30 1.70089 -0.00008 0.00000 0.00132 0.00132 1.70220 A31 2.02222 -0.00049 0.00000 0.00208 0.00205 2.02427 A32 1.96168 0.00012 0.00000 -0.00944 -0.00942 1.95227 A33 1.81814 0.00025 0.00000 0.00714 0.00716 1.82530 A34 1.95016 0.00007 0.00000 0.00702 0.00703 1.95719 A35 1.84686 0.00057 0.00000 -0.00289 -0.00291 1.84395 A36 1.84654 -0.00049 0.00000 -0.00415 -0.00413 1.84240 A37 1.95363 -0.00010 0.00000 -0.00037 -0.00037 1.95325 A38 1.89623 0.00007 0.00000 0.00157 0.00156 1.89779 A39 1.94183 0.00000 0.00000 0.00108 0.00107 1.94290 A40 1.88610 -0.00000 0.00000 -0.00495 -0.00496 1.88115 A41 1.90220 0.00003 0.00000 0.00013 0.00014 1.90233 A42 1.88165 0.00000 0.00000 0.00248 0.00248 1.88413 A43 1.93516 0.00003 0.00000 0.00021 0.00021 1.93537 A44 1.90685 -0.00004 0.00000 -0.00224 -0.00224 1.90460 A45 1.95082 -0.00005 0.00000 0.00594 0.00594 1.95676 A46 1.87526 0.00000 0.00000 -0.00008 -0.00008 1.87518 A47 1.88485 0.00008 0.00000 -0.00150 -0.00150 1.88335 A48 1.90919 -0.00003 0.00000 -0.00259 -0.00259 1.90661 A49 1.89221 0.00004 0.00000 0.10365 0.10365 1.99585 A50 1.97269 0.00006 0.00000 -0.00277 -0.00277 1.96991 A51 1.97295 -0.00027 0.00000 -0.00949 -0.00949 1.96347 A52 1.97372 0.00010 0.00000 0.00623 0.00624 1.97996 A53 1.86198 0.00022 0.00000 0.00435 0.00433 1.86631 A54 1.81115 -0.00004 0.00000 0.00037 0.00036 1.81151 A55 1.85914 -0.00004 0.00000 0.00232 0.00232 1.86146 A56 1.92224 -0.00003 0.00000 -0.00182 -0.00183 1.92041 A57 1.96275 -0.00006 0.00000 0.00467 0.00467 1.96743 A58 1.92201 0.00014 0.00000 -0.00673 -0.00673 1.91527 A59 1.88967 0.00002 0.00000 0.00089 0.00088 1.89055 A60 1.87456 -0.00001 0.00000 0.00189 0.00187 1.87643 A61 1.89006 -0.00007 0.00000 0.00117 0.00118 1.89124 A62 3.03914 0.00151 0.00000 -0.04012 -0.04013 2.99901 A63 3.01914 -0.00117 0.00000 0.01616 0.01617 3.03531 D1 0.96239 -0.00009 0.00000 -0.00668 -0.00668 0.95572 D2 3.00564 -0.00013 0.00000 -0.00899 -0.00899 2.99665 D3 -1.16403 0.00005 0.00000 -0.00235 -0.00234 -1.16637 D4 3.07479 0.00002 0.00000 -0.00248 -0.00248 3.07232 D5 -1.16514 -0.00002 0.00000 -0.00479 -0.00479 -1.16993 D6 0.94837 0.00016 0.00000 0.00184 0.00186 0.95023 D7 -1.09929 0.00006 0.00000 -0.00380 -0.00380 -1.10309 D8 0.94395 0.00002 0.00000 -0.00611 -0.00611 0.93785 D9 3.05747 0.00020 0.00000 0.00053 0.00054 3.05801 D10 1.24447 -0.00023 0.00000 0.00574 0.00575 1.25022 D11 -1.02724 -0.00000 0.00000 0.00279 0.00280 -1.02444 D12 -3.01805 0.00037 0.00000 0.00798 0.00799 -3.01006 D13 -0.87184 -0.00018 0.00000 0.00264 0.00265 -0.86919 D14 3.13964 0.00006 0.00000 -0.00031 -0.00030 3.13934 D15 1.14883 0.00043 0.00000 0.00488 0.00489 1.15372 D16 -2.99037 -0.00028 0.00000 0.00248 0.00249 -2.98789 D17 1.02110 -0.00004 0.00000 -0.00047 -0.00046 1.02064 D18 -0.96971 0.00033 0.00000 0.00473 0.00473 -0.96498 D19 -0.96615 0.00004 0.00000 -0.00213 -0.00212 -0.96827 D20 -3.10315 -0.00007 0.00000 -0.00444 -0.00444 -3.10758 D21 1.12896 0.00001 0.00000 -0.00301 -0.00301 1.12595 D22 -3.10087 0.00011 0.00000 0.00283 0.00284 -3.09803 D23 1.04532 -0.00000 0.00000 0.00052 0.00052 1.04585 D24 -1.00576 0.00008 0.00000 0.00195 0.00195 -1.00381 D25 1.13326 0.00004 0.00000 -0.00212 -0.00213 1.13114 D26 -1.00373 -0.00007 0.00000 -0.00443 -0.00444 -1.00817 D27 -3.05482 0.00001 0.00000 -0.00300 -0.00301 -3.05783 D28 0.83971 -0.00005 0.00000 -0.00002 -0.00003 0.83968 D29 2.91485 -0.00019 0.00000 -0.00199 -0.00199 2.91285 D30 -1.30319 -0.00037 0.00000 -0.00893 -0.00893 -1.31213 D31 2.99185 0.00015 0.00000 0.00356 0.00355 2.99540 D32 -1.21620 0.00001 0.00000 0.00159 0.00159 -1.21461 D33 0.84894 -0.00017 0.00000 -0.00535 -0.00535 0.84359 D34 -1.26580 0.00011 0.00000 0.00341 0.00340 -1.26240 D35 0.80934 -0.00003 0.00000 0.00144 0.00144 0.81078 D36 2.87448 -0.00020 0.00000 -0.00550 -0.00550 2.86898 D37 -0.74715 0.00002 0.00000 0.01039 0.01039 -0.73676 D38 3.04291 -0.00017 0.00000 0.00968 0.00968 3.05259 D39 1.23450 -0.00003 0.00000 0.00748 0.00748 1.24198 D40 -2.82465 0.00005 0.00000 0.01131 0.01131 -2.81334 D41 0.96542 -0.00014 0.00000 0.01059 0.01060 0.97601 D42 -0.84299 -0.00000 0.00000 0.00840 0.00840 -0.83459 D43 1.42554 0.00002 0.00000 0.01396 0.01397 1.43951 D44 -1.06759 -0.00017 0.00000 0.01325 0.01326 -1.05433 D45 -2.87600 -0.00003 0.00000 0.01105 0.01106 -2.86493 D46 -2.87605 0.00003 0.00000 0.00927 0.00927 -2.86678 D47 -0.81248 0.00003 0.00000 0.00791 0.00791 -0.80457 D48 1.30305 -0.00007 0.00000 0.00700 0.00699 1.31003 D49 1.23660 0.00001 0.00000 0.00267 0.00267 1.23927 D50 -2.98301 0.00001 0.00000 0.00131 0.00131 -2.98170 D51 -0.86749 -0.00009 0.00000 0.00039 0.00039 -0.86710 D52 -0.80270 -0.00003 0.00000 0.00436 0.00437 -0.79833 D53 1.26087 -0.00003 0.00000 0.00301 0.00301 1.26389 D54 -2.90679 -0.00013 0.00000 0.00209 0.00209 -2.90470 D55 0.78213 -0.00003 0.00000 -0.01316 -0.01316 0.76898 D56 3.05935 -0.00024 0.00000 -0.01808 -0.01806 3.04129 D57 -1.22226 -0.00046 0.00000 -0.02117 -0.02115 -1.24342 D58 -3.01237 0.00006 0.00000 -0.01311 -0.01312 -3.02549 D59 -0.73516 -0.00015 0.00000 -0.01803 -0.01802 -0.75318 D60 1.26641 -0.00037 0.00000 -0.02112 -0.02111 1.24530 D61 -1.14581 -0.00007 0.00000 -0.01237 -0.01237 -1.15818 D62 1.13141 -0.00028 0.00000 -0.01729 -0.01728 1.11413 D63 3.13298 -0.00050 0.00000 -0.02038 -0.02037 3.11261 D64 -0.78547 0.00007 0.00000 -0.00620 -0.00621 -0.79168 D65 1.29594 0.00005 0.00000 -0.01156 -0.01157 1.28437 D66 -2.91846 0.00010 0.00000 -0.00689 -0.00689 -2.92535 D67 3.00493 -0.00015 0.00000 -0.00573 -0.00572 2.99921 D68 -1.19685 -0.00017 0.00000 -0.01108 -0.01108 -1.20793 D69 0.87194 -0.00012 0.00000 -0.00641 -0.00640 0.86554 D70 1.05388 0.00000 0.00000 -0.00403 -0.00403 1.04985 D71 3.13529 -0.00002 0.00000 -0.00938 -0.00938 3.12591 D72 -1.07910 0.00003 0.00000 -0.00471 -0.00471 -1.08381 D73 2.45173 -0.00044 0.00000 -0.48530 -0.48539 1.96634 D74 -1.70390 -0.00016 0.00000 -0.49140 -0.49135 -2.19525 D75 0.41182 -0.00031 0.00000 -0.47833 -0.47829 -0.06647 D76 2.11534 0.00012 0.00000 0.17691 0.17689 2.29223 D77 -2.05048 0.00024 0.00000 0.17340 0.17342 -1.87705 D78 0.06391 0.00006 0.00000 0.17401 0.17400 0.23791 D79 1.04882 -0.00002 0.00000 0.00401 0.00401 1.05283 D80 -3.12506 -0.00005 0.00000 0.00701 0.00701 -3.11804 D81 -1.01541 -0.00008 0.00000 0.00693 0.00693 -1.00848 D82 -3.05557 0.00003 0.00000 -0.00262 -0.00262 -3.05820 D83 -0.94626 0.00000 0.00000 0.00038 0.00038 -0.94588 D84 1.16339 -0.00002 0.00000 0.00030 0.00029 1.16368 D85 -1.12923 0.00006 0.00000 0.00065 0.00066 -1.12857 D86 0.98008 0.00003 0.00000 0.00365 0.00366 0.98374 D87 3.08973 0.00000 0.00000 0.00357 0.00357 3.09331 Item Value Threshold Converged? Maximum Force 0.001510 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 1.295527 0.001800 NO RMS Displacement 0.260492 0.001200 NO Predicted change in Energy=-2.106469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220987 0.127292 -0.086835 2 1 0 -0.267612 0.121945 1.011952 3 6 0 1.234689 -0.017215 -0.545710 4 1 0 1.690096 -0.912784 -0.101717 5 1 0 1.246284 -0.159413 -1.633931 6 6 0 2.047557 1.225295 -0.154553 7 6 0 1.440095 2.540782 -0.687992 8 6 0 -0.061074 2.635512 -0.404560 9 6 0 -0.838597 1.423179 -0.619074 10 1 0 -1.881506 1.539308 -0.300529 11 6 0 -0.722317 3.940530 -0.782681 12 1 0 -0.134609 4.804143 -0.460283 13 1 0 -0.813379 3.986127 -1.877785 14 1 0 -1.726269 4.014923 -0.357851 15 1 0 1.932174 3.376730 -0.178121 16 6 0 1.690219 2.719324 -2.210712 17 1 0 1.509653 3.755617 -2.517418 18 1 0 2.739442 2.489130 -2.431933 19 1 0 1.044406 2.072737 -2.812923 20 1 0 3.082085 1.139513 -0.512389 21 1 0 2.088177 1.290337 0.939216 22 1 0 -0.813932 -0.723414 -0.443383 23 1 0 -0.880466 1.271084 -1.812934 24 8 0 -0.843542 0.825939 -3.280819 25 6 0 -2.078535 0.665956 -3.854342 26 1 0 -2.166446 1.175901 -4.848259 27 6 0 -2.439025 -0.820836 -4.077637 28 1 0 -2.451982 -1.353627 -3.116236 29 1 0 -3.419550 -0.952805 -4.559499 30 1 0 -1.676630 -1.296528 -4.708781 31 1 0 -2.912096 1.111639 -3.250482 32 35 0 -0.034781 2.977030 1.999828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099789 0.000000 3 C 1.533115 2.168544 0.000000 4 H 2.175826 2.478617 1.098439 0.000000 5 H 2.151416 3.061329 1.097533 1.764147 0.000000 6 C 2.521208 2.817468 1.535444 2.168398 2.178993 7 C 2.990906 3.414213 2.570172 3.511885 2.867650 8 C 2.533315 2.892608 2.955653 3.968464 3.321467 9 C 1.531027 2.163211 2.525596 3.481188 2.807358 10 H 2.190155 2.517177 3.491927 4.336891 3.800880 11 C 3.908493 4.243708 4.421513 5.462427 4.627046 12 H 4.692532 4.910005 5.012761 6.011769 5.284052 13 H 4.295234 4.855960 4.689963 5.781101 4.635427 14 H 4.177678 4.377136 5.006066 6.001620 5.281054 15 H 3.899139 4.104749 3.484318 4.297019 3.885117 16 C 3.857744 4.578760 3.235488 4.200008 2.969324 17 H 4.697615 5.368305 4.265852 5.259480 4.022110 18 H 4.454425 5.148425 3.479064 4.254886 3.143423 19 H 3.580158 4.489616 3.089395 4.084224 2.532443 20 H 3.480801 3.818315 2.179909 2.513604 2.513012 21 H 2.781671 2.630622 2.154794 2.468957 3.071098 22 H 1.096545 1.769491 2.169340 2.534315 2.445402 23 H 2.173152 3.110642 2.781987 3.782239 2.569325 24 O 3.328245 4.388073 3.537057 4.421444 2.837346 25 C 4.234944 5.220748 4.731937 5.547720 4.082387 26 H 5.249338 6.249678 5.612769 6.462598 4.874597 27 C 4.663169 5.613180 5.159117 5.732891 4.471094 28 H 4.043233 4.898033 4.688833 5.141836 4.159393 29 H 5.603761 6.490830 6.216733 6.780996 5.564030 30 H 5.050598 6.060048 5.238662 5.719016 4.392171 31 H 4.268449 5.112840 5.077984 5.932383 4.639066 32 Br 3.536925 3.030119 4.129991 4.745771 4.968159 6 7 8 9 10 6 C 0.000000 7 C 1.544045 0.000000 8 C 2.549027 1.530626 0.000000 9 C 2.929987 2.538942 1.456128 0.000000 10 H 3.944294 3.490861 2.127548 1.096639 0.000000 11 C 3.929281 2.577652 1.511057 2.525341 2.709623 12 H 4.202794 2.766650 2.170593 3.457128 3.706254 13 H 4.333207 2.929638 2.135537 2.855467 3.100895 14 H 4.697352 3.508268 2.162829 2.751969 2.481139 15 H 2.154656 1.095865 2.138625 3.418768 4.235005 16 C 2.566633 1.553420 2.517188 3.257025 4.218822 17 H 3.503570 2.197148 2.861116 3.815528 4.618071 18 H 2.694892 2.175385 3.460428 4.150310 5.176698 19 H 2.965029 2.211553 2.709061 2.963207 3.893280 20 H 1.098022 2.165761 3.482683 3.932378 4.984171 21 H 1.096454 2.152075 2.869583 3.318421 4.166214 22 H 3.474048 3.974349 3.442482 2.153912 2.506000 23 H 3.365360 2.874479 2.125226 1.204237 1.833410 24 O 4.276854 3.857258 3.487073 2.727930 3.235489 25 C 5.570093 5.091317 4.455368 3.546518 3.664854 26 H 6.308022 5.672553 5.129281 4.439632 4.571116 27 C 6.301322 6.151239 5.576064 4.422514 4.488614 28 H 5.972291 6.017563 5.383574 4.068106 4.077098 29 H 7.350982 7.128104 6.435752 5.275753 5.168659 30 H 6.400793 6.372257 6.049568 4.982450 5.245629 31 H 5.847721 5.248844 4.306946 3.364633 3.153924 32 Br 3.470745 3.096765 2.428663 3.149480 3.281628 11 12 13 14 15 11 C 0.000000 12 H 1.093238 0.000000 13 H 1.099829 1.771776 0.000000 14 H 1.092672 1.779534 1.773244 0.000000 15 H 2.780232 2.527591 3.286075 3.718037 0.000000 16 C 3.057932 3.277266 2.825533 4.096835 2.149919 17 H 2.832878 2.834574 2.420484 3.898994 2.407154 18 H 4.100045 4.184120 3.894948 5.154845 2.553270 19 H 3.275949 3.792832 2.826113 4.180443 3.070946 20 H 4.732043 4.876407 5.014196 5.604652 2.537552 21 H 4.229342 4.387050 4.860227 4.863717 2.371880 22 H 4.677167 5.569170 4.923138 4.826128 4.941928 23 H 2.865724 3.855966 2.716646 3.218897 3.875217 24 O 3.994504 4.927892 3.457775 4.415038 4.882405 25 C 4.690124 5.694127 4.065826 4.854392 6.078544 26 H 5.124218 6.045398 4.307189 5.330813 6.591853 27 C 6.039406 7.073611 5.530730 6.142426 7.206468 28 H 6.038652 7.095241 5.721168 6.079200 7.087287 29 H 6.744193 7.793386 6.194899 6.723047 8.159798 30 H 6.614510 7.592480 6.055261 6.866190 7.442425 31 H 4.346009 5.397613 3.814655 4.266445 6.167414 32 Br 3.023805 3.066016 4.081712 3.081720 2.961779 16 17 18 19 20 16 C 0.000000 17 H 1.095708 0.000000 18 H 1.096721 1.767393 0.000000 19 H 1.094444 1.770837 1.786528 0.000000 20 H 2.705068 3.651942 2.371397 3.211775 0.000000 21 H 3.481726 4.284928 3.636743 3.972423 1.765717 22 H 4.609411 5.455491 5.186640 4.109331 4.319052 23 H 2.977255 3.518788 3.869177 2.312522 4.172594 24 O 3.339159 3.834491 4.040370 2.310364 4.813843 25 C 4.595797 4.920210 5.344166 3.579993 6.166434 26 H 4.920638 5.059788 5.624139 3.905954 6.807949 27 C 5.750548 6.242617 6.362447 4.701762 6.858325 28 H 5.879349 6.492882 6.495071 4.904763 6.604671 29 H 6.716478 7.115924 7.369303 5.668451 7.939027 30 H 5.805436 6.362282 6.246353 4.727606 6.796277 31 H 4.984684 5.203831 5.874298 4.095006 6.590002 32 Br 4.557487 4.837043 5.251178 5.014475 4.404833 21 22 23 24 25 21 H 0.000000 22 H 3.793285 0.000000 23 H 4.048153 2.420355 0.000000 24 O 5.159393 3.233019 1.534341 0.000000 25 C 6.381970 3.894125 2.443133 1.371033 0.000000 26 H 7.183994 4.983936 3.297879 2.080725 1.120555 27 C 7.079648 3.982238 3.454579 2.427417 1.546080 28 H 6.637039 3.197580 3.325263 2.713794 2.182425 29 H 8.099543 4.876913 4.351580 3.381533 2.217195 30 H 7.263987 4.389342 3.951258 2.690349 2.177828 31 H 6.525965 3.955946 2.493889 2.088410 1.121652 32 Br 2.911492 4.502182 4.261759 5.759038 6.617349 26 27 28 29 30 26 H 0.000000 27 C 2.157572 0.000000 28 H 3.078952 1.099239 0.000000 29 H 2.486974 1.100471 1.783215 0.000000 30 H 2.524337 1.098121 1.772183 1.782751 0.000000 31 H 1.764374 2.154633 2.511426 2.496590 3.074455 32 Br 7.394887 7.559085 7.125417 8.362119 8.121847 31 32 31 H 0.000000 32 Br 6.270915 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400066 0.219978 -1.709088 2 1 0 0.506227 -0.036086 -2.277066 3 6 0 -0.420501 1.724296 -1.414040 4 1 0 -0.321019 2.299433 -2.344573 5 1 0 -1.395508 1.983071 -0.981633 6 6 0 0.714484 2.098547 -0.450020 7 6 0 0.686233 1.288890 0.864412 8 6 0 0.523232 -0.211644 0.610160 9 6 0 -0.439242 -0.594480 -0.413262 10 1 0 -0.427436 -1.673493 -0.608728 11 6 0 0.604702 -1.099676 1.830018 12 1 0 1.442719 -0.827850 2.477326 13 1 0 -0.320896 -0.985020 2.412896 14 1 0 0.698254 -2.151712 1.550018 15 1 0 1.640753 1.440902 1.380846 16 6 0 -0.436874 1.775387 1.821003 17 1 0 -0.275666 1.397623 2.836819 18 1 0 -0.417069 2.870803 1.870681 19 1 0 -1.428130 1.447089 1.493226 20 1 0 0.681037 3.169452 -0.209823 21 1 0 1.674444 1.907958 -0.944350 22 1 0 -1.262424 -0.053493 -2.328736 23 1 0 -1.523268 -0.363269 0.057499 24 8 0 -2.947564 0.071053 0.427566 25 6 0 -3.867349 -0.945667 0.424916 26 1 0 -4.495503 -0.967022 1.352607 27 6 0 -4.838857 -0.861446 -0.774852 28 1 0 -4.278253 -0.923399 -1.718362 29 1 0 -5.593636 -1.662254 -0.767723 30 1 0 -5.359923 0.105104 -0.762954 31 1 0 -3.403916 -1.966581 0.392223 32 35 0 2.705290 -0.741280 -0.315320 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9829583 0.3246003 0.3142173 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1073.7420770655 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.997386 0.069753 -0.014508 -0.012026 Ang= 8.29 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= 14745267. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1534 750. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 176. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2196 2084. Error on total polarization charges = 0.01187 SCF Done: E(RB3LYP) = -3040.12912143 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19763119D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262595. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.59D+02 1.54D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.42D+01 1.40D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.93D-01 1.08D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.82D-03 6.71D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 4.05D-06 3.00D-04. 52 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 3.09D-09 5.73D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 2.06D-12 1.45D-07. 1 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.62D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 536 with 99 vectors. Isotropic polarizability for W= 0.000000 208.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000455033 -0.000230526 0.000153808 2 1 -0.000057562 0.000242515 0.000003653 3 6 0.000185363 0.000031272 -0.000093911 4 1 0.000110569 0.000081856 0.000103811 5 1 -0.000421087 0.000907086 0.000096942 6 6 0.000069805 -0.000007833 -0.000163792 7 6 -0.000201247 -0.000083269 0.000055756 8 6 0.000558648 -0.000714049 -0.000259264 9 6 -0.000237103 -0.000641254 0.000160508 10 1 -0.000028821 0.001106117 -0.000166717 11 6 0.000252767 0.000502069 -0.000553884 12 1 -0.000031370 -0.000045364 0.000237519 13 1 -0.000526311 -0.000780064 0.000382268 14 1 -0.000073145 -0.000032155 -0.000096251 15 1 0.000018728 -0.000036511 -0.000021197 16 6 -0.000112738 0.000489649 -0.000001561 17 1 -0.000006187 0.000056768 0.000004499 18 1 -0.000034297 0.000073067 -0.000081346 19 1 0.000075121 -0.000388142 0.000037584 20 1 0.000033080 0.000081061 0.000021481 21 1 0.000036835 0.000122631 -0.000035654 22 1 -0.000312720 -0.000420440 -0.000079382 23 1 -0.000291959 -0.000260481 0.000470858 24 8 0.001573888 0.001057130 -0.001245074 25 6 0.000090921 -0.002156079 0.002000358 26 1 -0.000040947 -0.000085996 -0.000110861 27 6 -0.000469415 0.001329236 -0.000187983 28 1 -0.000050133 0.000358782 -0.000611636 29 1 -0.000016330 -0.000051029 -0.000009987 30 1 -0.000188101 -0.000289961 0.000031660 31 1 0.000398342 -0.000148257 -0.000256722 32 35 0.000150440 -0.000067829 0.000214517 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156079 RMS 0.000497719 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003019075 RMS 0.000461322 Search for a saddle point. Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01962 0.00050 0.00195 0.00290 0.00338 Eigenvalues --- 0.00365 0.00489 0.00632 0.01075 0.01083 Eigenvalues --- 0.01415 0.01807 0.02417 0.03022 0.03631 Eigenvalues --- 0.03897 0.04017 0.04087 0.04125 0.04340 Eigenvalues --- 0.04477 0.04489 0.04566 0.04638 0.04680 Eigenvalues --- 0.04793 0.04859 0.05077 0.05180 0.05436 Eigenvalues --- 0.05601 0.05742 0.06036 0.06266 0.06445 Eigenvalues --- 0.06718 0.07023 0.07206 0.07666 0.07831 Eigenvalues --- 0.08766 0.09349 0.10320 0.10558 0.11993 Eigenvalues --- 0.12175 0.12279 0.12589 0.12638 0.12959 Eigenvalues --- 0.14281 0.14903 0.15173 0.16181 0.16254 Eigenvalues --- 0.16920 0.17826 0.19032 0.20342 0.22919 Eigenvalues --- 0.23935 0.24147 0.24966 0.25483 0.25757 Eigenvalues --- 0.26555 0.27435 0.27548 0.27915 0.29763 Eigenvalues --- 0.30562 0.32565 0.32751 0.32932 0.32985 Eigenvalues --- 0.33005 0.33100 0.33334 0.33430 0.33563 Eigenvalues --- 0.33581 0.33750 0.33875 0.33897 0.34032 Eigenvalues --- 0.34453 0.34561 0.35022 0.35503 0.42059 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 A49 1 0.65111 -0.57371 -0.25187 0.12189 0.12075 D59 A62 D55 D41 D38 1 -0.11789 -0.10229 0.08237 0.07356 0.07340 RFO step: Lambda0=1.728436633D-07 Lambda=-6.26123648D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05384894 RMS(Int)= 0.00093057 Iteration 2 RMS(Cart)= 0.00143694 RMS(Int)= 0.00006274 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00006274 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07830 0.00000 0.00000 -0.00037 -0.00037 2.07793 R2 2.89717 0.00043 0.00000 0.00065 0.00063 2.89780 R3 2.89322 -0.00049 0.00000 -0.00275 -0.00271 2.89051 R4 2.07217 0.00052 0.00000 0.00146 0.00146 2.07363 R5 2.07575 0.00002 0.00000 -0.00017 -0.00017 2.07558 R6 2.07404 -0.00021 0.00000 -0.00130 -0.00130 2.07274 R7 2.90157 0.00016 0.00000 0.00015 0.00013 2.90170 R8 2.91782 -0.00051 0.00000 -0.00052 -0.00055 2.91727 R9 2.07496 0.00002 0.00000 0.00016 0.00016 2.07512 R10 2.07200 -0.00003 0.00000 0.00035 0.00035 2.07235 R11 2.89246 -0.00072 0.00000 -0.00192 -0.00191 2.89055 R12 2.07089 -0.00003 0.00000 -0.00026 -0.00026 2.07063 R13 2.93554 0.00007 0.00000 -0.00058 -0.00058 2.93496 R14 2.75168 -0.00079 0.00000 -0.00051 -0.00049 2.75119 R15 2.85548 -0.00015 0.00000 0.00020 0.00020 2.85568 R16 4.58951 0.00020 0.00000 0.00460 0.00460 4.59411 R17 2.07235 0.00009 0.00000 -0.00038 -0.00038 2.07196 R18 2.27568 -0.00013 0.00000 -0.00379 -0.00379 2.27189 R19 2.06592 0.00003 0.00000 0.00005 0.00005 2.06597 R20 2.07837 -0.00037 0.00000 -0.00079 -0.00079 2.07759 R21 2.06485 0.00002 0.00000 -0.00000 -0.00000 2.06485 R22 2.07059 0.00005 0.00000 0.00001 0.00001 2.07060 R23 2.07250 -0.00003 0.00000 0.00015 0.00015 2.07265 R24 2.06820 0.00017 0.00000 0.00074 0.00074 2.06893 R25 2.89949 0.00034 0.00000 0.01160 0.01160 2.91109 R26 2.59088 0.00007 0.00000 0.00174 0.00174 2.59262 R27 2.11754 0.00006 0.00000 0.00076 0.00076 2.11830 R28 2.92167 -0.00104 0.00000 -0.00533 -0.00533 2.91634 R29 2.11962 -0.00048 0.00000 -0.00214 -0.00214 2.11748 R30 2.07726 -0.00071 0.00000 -0.00142 -0.00142 2.07584 R31 2.07959 0.00003 0.00000 -0.00028 -0.00028 2.07931 R32 2.07515 -0.00004 0.00000 0.00019 0.00019 2.07534 A1 1.91647 0.00025 0.00000 0.01109 0.01109 1.92756 A2 1.91169 0.00021 0.00000 0.00706 0.00717 1.91886 A3 1.87356 -0.00014 0.00000 0.00472 0.00468 1.87825 A4 1.93773 -0.00099 0.00000 -0.02253 -0.02260 1.91513 A5 1.92088 0.00044 0.00000 -0.00030 -0.00036 1.92052 A6 1.90232 0.00026 0.00000 0.00088 0.00075 1.90307 A7 1.92786 -0.00021 0.00000 0.00756 0.00764 1.93549 A8 1.89548 -0.00032 0.00000 -0.02058 -0.02056 1.87492 A9 1.92851 0.00079 0.00000 0.00272 0.00245 1.93096 A10 1.86582 0.00042 0.00000 0.01374 0.01378 1.87959 A11 1.91485 -0.00029 0.00000 0.00212 0.00212 1.91697 A12 1.93033 -0.00042 0.00000 -0.00545 -0.00547 1.92486 A13 1.97484 -0.00058 0.00000 -0.00397 -0.00406 1.97078 A14 1.93109 0.00035 0.00000 0.00003 0.00008 1.93117 A15 1.89837 0.00011 0.00000 0.00307 0.00307 1.90144 A16 1.90143 -0.00004 0.00000 -0.00012 -0.00009 1.90134 A17 1.88459 0.00029 0.00000 0.00170 0.00172 1.88631 A18 1.87007 -0.00011 0.00000 -0.00048 -0.00049 1.86958 A19 1.95477 -0.00002 0.00000 -0.00224 -0.00229 1.95248 A20 1.88862 0.00008 0.00000 0.00308 0.00309 1.89171 A21 1.95328 0.00009 0.00000 -0.00043 -0.00040 1.95288 A22 1.88286 0.00015 0.00000 -0.00086 -0.00082 1.88204 A23 1.90956 -0.00026 0.00000 0.00205 0.00205 1.91160 A24 1.87140 -0.00003 0.00000 -0.00160 -0.00161 1.86979 A25 2.03184 0.00044 0.00000 0.00653 0.00646 2.03830 A26 2.02227 0.00024 0.00000 0.00099 0.00102 2.02329 A27 1.75322 -0.00011 0.00000 -0.00498 -0.00496 1.74826 A28 2.03590 -0.00088 0.00000 -0.00759 -0.00755 2.02835 A29 1.84284 0.00017 0.00000 0.00051 0.00054 1.84338 A30 1.70220 0.00024 0.00000 0.00446 0.00444 1.70664 A31 2.02427 0.00039 0.00000 0.00024 -0.00003 2.02424 A32 1.95227 0.00038 0.00000 0.01862 0.01882 1.97109 A33 1.82530 0.00004 0.00000 -0.03101 -0.03099 1.79430 A34 1.95719 -0.00055 0.00000 -0.00463 -0.00473 1.95245 A35 1.84395 -0.00070 0.00000 -0.00490 -0.00518 1.83877 A36 1.84240 0.00043 0.00000 0.02002 0.02018 1.86259 A37 1.95325 0.00007 0.00000 0.00280 0.00280 1.95606 A38 1.89779 -0.00064 0.00000 -0.00668 -0.00669 1.89111 A39 1.94290 0.00003 0.00000 -0.00100 -0.00101 1.94189 A40 1.88115 0.00059 0.00000 0.00699 0.00699 1.88814 A41 1.90233 0.00001 0.00000 0.00057 0.00057 1.90290 A42 1.88413 -0.00004 0.00000 -0.00263 -0.00265 1.88148 A43 1.93537 0.00004 0.00000 0.00135 0.00135 1.93672 A44 1.90460 0.00015 0.00000 -0.00190 -0.00190 1.90270 A45 1.95676 -0.00023 0.00000 -0.00277 -0.00278 1.95399 A46 1.87518 -0.00007 0.00000 -0.00060 -0.00060 1.87458 A47 1.88335 0.00018 0.00000 0.00471 0.00471 1.88806 A48 1.90661 -0.00006 0.00000 -0.00067 -0.00068 1.90592 A49 1.99585 -0.00279 0.00000 -0.05852 -0.05852 1.93733 A50 1.96991 -0.00084 0.00000 -0.00085 -0.00086 1.96906 A51 1.96347 0.00302 0.00000 0.01352 0.01352 1.97698 A52 1.97996 -0.00094 0.00000 -0.00558 -0.00559 1.97437 A53 1.86631 -0.00104 0.00000 -0.00474 -0.00475 1.86157 A54 1.81151 0.00027 0.00000 -0.00114 -0.00116 1.81035 A55 1.86146 -0.00071 0.00000 -0.00246 -0.00246 1.85900 A56 1.92041 -0.00011 0.00000 0.00254 0.00253 1.92294 A57 1.96743 -0.00005 0.00000 -0.00598 -0.00597 1.96145 A58 1.91527 0.00053 0.00000 0.00808 0.00807 1.92335 A59 1.89055 -0.00002 0.00000 -0.00165 -0.00166 1.88890 A60 1.87643 -0.00015 0.00000 -0.00112 -0.00114 1.87529 A61 1.89124 -0.00021 0.00000 -0.00186 -0.00185 1.88939 A62 2.99901 -0.00015 0.00000 -0.03694 -0.03694 2.96207 A63 3.03531 0.00111 0.00000 -0.01370 -0.01363 3.02168 D1 0.95572 0.00018 0.00000 0.04127 0.04132 0.99704 D2 2.99665 0.00038 0.00000 0.05004 0.05005 3.04670 D3 -1.16637 0.00015 0.00000 0.03173 0.03181 -1.13456 D4 3.07232 -0.00004 0.00000 0.04280 0.04279 3.11510 D5 -1.16993 0.00017 0.00000 0.05157 0.05152 -1.11841 D6 0.95023 -0.00006 0.00000 0.03326 0.03328 0.98351 D7 -1.10309 -0.00007 0.00000 0.02898 0.02901 -1.07408 D8 0.93785 0.00014 0.00000 0.03774 0.03774 0.97559 D9 3.05801 -0.00009 0.00000 0.01944 0.01950 3.07751 D10 1.25022 0.00018 0.00000 -0.02051 -0.02050 1.22972 D11 -1.02444 0.00024 0.00000 -0.03223 -0.03227 -1.05672 D12 -3.01006 -0.00046 0.00000 -0.04713 -0.04706 -3.05712 D13 -0.86919 0.00037 0.00000 -0.02446 -0.02438 -0.89357 D14 3.13934 0.00043 0.00000 -0.03619 -0.03616 3.10318 D15 1.15372 -0.00027 0.00000 -0.05108 -0.05094 1.10278 D16 -2.98789 0.00028 0.00000 -0.01029 -0.01029 -2.99817 D17 1.02064 0.00034 0.00000 -0.02202 -0.02206 0.99858 D18 -0.96498 -0.00036 0.00000 -0.03692 -0.03685 -1.00182 D19 -0.96827 -0.00017 0.00000 -0.01865 -0.01863 -0.98690 D20 -3.10758 0.00004 0.00000 -0.01566 -0.01565 -3.12323 D21 1.12595 -0.00010 0.00000 -0.01694 -0.01695 1.10900 D22 -3.09803 -0.00024 0.00000 -0.03133 -0.03128 -3.12931 D23 1.04585 -0.00002 0.00000 -0.02833 -0.02831 1.01754 D24 -1.00381 -0.00016 0.00000 -0.02961 -0.02961 -1.03341 D25 1.13114 -0.00033 0.00000 -0.04620 -0.04618 1.08496 D26 -1.00817 -0.00012 0.00000 -0.04320 -0.04321 -1.05138 D27 -3.05783 -0.00026 0.00000 -0.04448 -0.04451 -3.10233 D28 0.83968 -0.00029 0.00000 -0.01618 -0.01623 0.82345 D29 2.91285 -0.00006 0.00000 -0.01660 -0.01664 2.89621 D30 -1.31213 0.00000 0.00000 -0.01687 -0.01691 -1.32904 D31 2.99540 -0.00028 0.00000 -0.01899 -0.01901 2.97639 D32 -1.21461 -0.00005 0.00000 -0.01941 -0.01942 -1.23403 D33 0.84359 0.00002 0.00000 -0.01968 -0.01969 0.82390 D34 -1.26240 -0.00027 0.00000 -0.01870 -0.01871 -1.28111 D35 0.81078 -0.00004 0.00000 -0.01912 -0.01912 0.79166 D36 2.86898 0.00003 0.00000 -0.01939 -0.01939 2.84959 D37 -0.73676 -0.00013 0.00000 0.01898 0.01898 -0.71778 D38 3.05259 0.00049 0.00000 0.02194 0.02194 3.07453 D39 1.24198 0.00019 0.00000 0.01921 0.01921 1.26119 D40 -2.81334 -0.00032 0.00000 0.01706 0.01706 -2.79628 D41 0.97601 0.00030 0.00000 0.02003 0.02002 0.99604 D42 -0.83459 0.00000 0.00000 0.01729 0.01729 -0.81731 D43 1.43951 -0.00022 0.00000 0.01834 0.01834 1.45784 D44 -1.05433 0.00040 0.00000 0.02131 0.02130 -1.03302 D45 -2.86493 0.00010 0.00000 0.01857 0.01857 -2.84637 D46 -2.86678 -0.00015 0.00000 -0.04035 -0.04037 -2.90715 D47 -0.80457 -0.00012 0.00000 -0.04145 -0.04148 -0.84604 D48 1.31003 -0.00025 0.00000 -0.04541 -0.04543 1.26461 D49 1.23927 0.00000 0.00000 -0.03865 -0.03863 1.20064 D50 -2.98170 0.00003 0.00000 -0.03976 -0.03974 -3.02144 D51 -0.86710 -0.00009 0.00000 -0.04371 -0.04369 -0.91079 D52 -0.79833 -0.00002 0.00000 -0.03784 -0.03784 -0.83617 D53 1.26389 0.00001 0.00000 -0.03894 -0.03895 1.22494 D54 -2.90470 -0.00011 0.00000 -0.04290 -0.04290 -2.94759 D55 0.76898 0.00029 0.00000 0.00600 0.00602 0.77500 D56 3.04129 0.00067 0.00000 0.02885 0.02890 3.07019 D57 -1.24342 0.00051 0.00000 0.04751 0.04753 -1.19588 D58 -3.02549 0.00009 0.00000 0.00629 0.00629 -3.01920 D59 -0.75318 0.00047 0.00000 0.02914 0.02917 -0.72401 D60 1.24530 0.00031 0.00000 0.04780 0.04780 1.29310 D61 -1.15818 0.00009 0.00000 0.00859 0.00860 -1.14958 D62 1.11413 0.00048 0.00000 0.03144 0.03148 1.14561 D63 3.11261 0.00031 0.00000 0.05010 0.05011 -3.12047 D64 -0.79168 -0.00005 0.00000 0.02935 0.02932 -0.76236 D65 1.28437 0.00031 0.00000 0.03539 0.03535 1.31972 D66 -2.92535 -0.00012 0.00000 0.02733 0.02731 -2.89804 D67 2.99921 0.00007 0.00000 0.02697 0.02699 3.02619 D68 -1.20793 0.00043 0.00000 0.03301 0.03302 -1.17491 D69 0.86554 -0.00001 0.00000 0.02495 0.02498 0.89051 D70 1.04985 0.00003 0.00000 0.02632 0.02633 1.07619 D71 3.12591 0.00039 0.00000 0.03236 0.03236 -3.12492 D72 -1.08381 -0.00005 0.00000 0.02430 0.02432 -1.05949 D73 1.96634 0.00055 0.00000 0.01738 0.01699 1.98333 D74 -2.19525 0.00060 0.00000 -0.00853 -0.00844 -2.20368 D75 -0.06647 -0.00030 0.00000 0.00798 0.00828 -0.05820 D76 2.29223 -0.00045 0.00000 -0.05089 -0.05089 2.24134 D77 -1.87705 -0.00019 0.00000 -0.04770 -0.04768 -1.92473 D78 0.23791 0.00046 0.00000 -0.04487 -0.04488 0.19303 D79 1.05283 0.00012 0.00000 0.00197 0.00198 1.05481 D80 -3.11804 -0.00002 0.00000 -0.00240 -0.00239 -3.12043 D81 -1.00848 0.00004 0.00000 -0.00308 -0.00309 -1.01157 D82 -3.05820 0.00029 0.00000 0.00635 0.00636 -3.05184 D83 -0.94588 0.00015 0.00000 0.00199 0.00199 -0.94390 D84 1.16368 0.00022 0.00000 0.00130 0.00129 1.16497 D85 -1.12857 -0.00016 0.00000 0.00193 0.00194 -1.12663 D86 0.98374 -0.00030 0.00000 -0.00243 -0.00243 0.98131 D87 3.09331 -0.00023 0.00000 -0.00312 -0.00313 3.09018 Item Value Threshold Converged? Maximum Force 0.003019 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.235171 0.001800 NO RMS Displacement 0.053983 0.001200 NO Predicted change in Energy=-3.407260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267146 0.141398 -0.087177 2 1 0 -0.285863 0.134928 1.012237 3 6 0 1.169908 -0.013910 -0.599259 4 1 0 1.626506 -0.934635 -0.211758 5 1 0 1.121837 -0.099854 -1.691676 6 6 0 2.021574 1.198998 -0.197612 7 6 0 1.432971 2.537382 -0.693034 8 6 0 -0.063737 2.646004 -0.396740 9 6 0 -0.863656 1.448676 -0.611433 10 1 0 -1.906905 1.594554 -0.307255 11 6 0 -0.716073 3.959120 -0.762511 12 1 0 -0.105696 4.817102 -0.468338 13 1 0 -0.846338 3.988802 -1.853774 14 1 0 -1.704273 4.051500 -0.305502 15 1 0 1.939449 3.353807 -0.166202 16 6 0 1.678387 2.751110 -2.211670 17 1 0 1.474052 3.788362 -2.499675 18 1 0 2.733285 2.550345 -2.434951 19 1 0 1.049802 2.096455 -2.824015 20 1 0 3.045785 1.096725 -0.580198 21 1 0 2.088233 1.240700 0.896205 22 1 0 -0.882888 -0.697751 -0.434732 23 1 0 -0.870839 1.279849 -1.801732 24 8 0 -0.756174 0.766410 -3.249597 25 6 0 -1.995545 0.625120 -3.820784 26 1 0 -2.078018 1.139610 -4.813278 27 6 0 -2.396586 -0.847231 -4.050995 28 1 0 -2.424411 -1.386359 -3.094313 29 1 0 -3.383114 -0.942989 -4.528803 30 1 0 -1.655383 -1.346830 -4.689045 31 1 0 -2.815535 1.087237 -3.212811 32 35 0 -0.002067 2.968716 2.012055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099592 0.000000 3 C 1.533451 2.176772 0.000000 4 H 2.181579 2.509837 1.098350 0.000000 5 H 2.135858 3.057430 1.096846 1.772486 0.000000 6 C 2.523679 2.814293 1.535514 2.169948 2.174574 7 C 2.999700 3.410883 2.566533 3.510554 2.837095 8 C 2.531848 2.887915 2.939054 3.963851 3.259169 9 C 1.529590 2.167045 2.504934 3.469989 2.739900 10 H 2.202023 2.549381 3.484136 4.346368 3.736431 11 C 3.902898 4.237837 4.400971 5.453426 4.551542 12 H 4.693991 4.913992 4.998298 6.012390 5.213430 13 H 4.273037 4.835338 4.654113 5.749036 4.540606 14 H 4.171559 4.368966 4.987462 5.997035 5.209810 15 H 3.898061 4.086798 3.481559 4.300087 3.863074 16 C 3.887051 4.593067 3.240951 4.193693 2.950956 17 H 4.706619 5.364550 4.261615 5.250192 3.986872 18 H 4.507510 5.180018 3.519846 4.279326 3.189479 19 H 3.612047 4.510922 3.068812 4.042770 2.472075 20 H 3.482992 3.815859 2.180089 2.505300 2.523641 21 H 2.779085 2.621550 2.157262 2.484524 3.070527 22 H 1.097316 1.772995 2.169949 2.530393 2.440555 23 H 2.144811 3.093777 2.698963 3.697119 2.426201 24 O 3.260474 4.333958 3.367935 4.218908 2.589297 25 C 4.142604 5.149892 4.561434 5.345761 3.844055 26 H 5.158654 6.177202 5.444042 6.260989 4.638938 27 C 4.606925 5.572801 5.032772 5.561713 4.301658 28 H 4.003836 4.873546 4.585634 4.992305 4.024718 29 H 5.532919 6.438788 6.085599 6.613111 5.390246 30 H 5.031820 6.047793 5.146387 5.566579 4.272250 31 H 4.142280 5.015692 4.891517 5.729400 4.384739 32 Br 3.531397 3.018366 4.133829 4.778467 4.939322 6 7 8 9 10 6 C 0.000000 7 C 1.543751 0.000000 8 C 2.545977 1.529615 0.000000 9 C 2.925430 2.542918 1.455870 0.000000 10 H 3.949865 3.491779 2.123870 1.096437 0.000000 11 C 3.928371 2.577704 1.511161 2.519312 2.686357 12 H 4.205858 2.759548 2.172684 3.455614 3.695283 13 H 4.330219 2.940950 2.130381 2.827711 3.041208 14 H 4.693650 3.505001 2.162199 2.752258 2.465289 15 H 2.156602 1.095729 2.137028 3.418355 4.231939 16 C 2.565786 1.553115 2.517939 3.274000 4.221225 17 H 3.507716 2.197860 2.844664 3.808473 4.588068 18 H 2.708939 2.173766 3.462193 4.180535 5.193456 19 H 2.940707 2.209596 2.726470 2.996073 3.915112 20 H 1.098107 2.165501 3.478944 3.925376 4.985125 21 H 1.096640 2.153237 2.877074 3.321126 4.187440 22 H 3.477036 3.986979 3.442839 2.153774 2.513866 23 H 3.308442 2.849235 2.119385 1.202233 1.845517 24 O 4.149413 3.803251 3.485848 2.727077 3.266096 25 C 5.440033 5.019391 4.420399 3.501335 3.645894 26 H 6.173698 5.590816 5.082554 4.384711 4.532163 27 C 6.209328 6.115310 5.567626 4.410403 4.496409 28 H 5.902689 6.003439 5.395334 4.078979 4.113557 29 H 7.249688 7.072537 6.401021 5.235792 5.141963 30 H 6.338314 6.371275 6.074532 5.006856 5.283473 31 H 5.701012 5.148010 4.234667 3.272252 3.086298 32 Br 3.479893 3.092391 2.431098 3.152070 3.300898 11 12 13 14 15 11 C 0.000000 12 H 1.093266 0.000000 13 H 1.099411 1.775969 0.000000 14 H 1.092672 1.779919 1.771195 0.000000 15 H 2.788151 2.532812 3.318393 3.712532 0.000000 16 C 3.048407 3.238901 2.834468 4.094738 2.148333 17 H 2.800633 2.771325 2.416935 3.871097 2.418786 18 H 4.084088 4.131049 3.901362 5.145866 2.534353 19 H 3.292056 3.779723 2.849156 4.213080 3.071868 20 H 4.730552 4.877043 5.013455 5.600822 2.547507 21 H 4.243263 4.412023 4.870950 4.871119 2.369824 22 H 4.671372 5.569448 4.896814 4.821489 4.944979 23 H 2.877920 3.856882 2.709563 3.258123 3.856680 24 O 4.047296 4.956474 3.512871 4.512030 4.844413 25 C 4.701663 5.690618 4.062531 4.917533 6.023776 26 H 5.119887 6.024326 4.288775 5.379483 6.529780 27 C 6.061292 7.082957 5.533377 6.205287 7.179244 28 H 6.076995 7.124262 5.737735 6.153567 7.077166 29 H 6.732662 7.772226 6.157399 6.752755 8.113225 30 H 6.667314 7.629545 6.096087 6.954122 7.448148 31 H 4.319655 5.365376 3.760824 4.298163 6.085149 32 Br 3.031323 3.095095 4.086319 3.072620 2.943227 16 17 18 19 20 16 C 0.000000 17 H 1.095714 0.000000 18 H 1.096800 1.767072 0.000000 19 H 1.094833 1.774185 1.786477 0.000000 20 H 2.696010 3.660553 2.377136 3.165142 0.000000 21 H 3.479684 4.289498 3.637012 3.956095 1.765616 22 H 4.648901 5.472144 5.256206 4.153498 4.321547 23 H 2.971735 3.504037 3.873607 2.323955 4.106778 24 O 3.308083 3.829946 4.002798 2.282912 4.657220 25 C 4.539477 4.877452 5.290449 3.525977 6.011557 26 H 4.845191 4.998585 5.549346 3.828312 6.646365 27 C 5.739040 6.235155 6.361658 4.695568 6.741276 28 H 5.893272 6.506101 6.521826 4.926785 6.512260 29 H 6.680888 7.077790 7.348328 5.638729 7.815540 30 H 5.834769 6.399758 6.287234 4.759472 6.704817 31 H 4.895518 5.119102 5.790954 4.013791 6.425404 32 Br 4.550948 4.817307 5.237656 5.025419 4.417412 21 22 23 24 25 21 H 0.000000 22 H 3.789003 0.000000 23 H 4.004560 2.404108 0.000000 24 O 5.050077 3.175420 1.540482 0.000000 25 C 6.269463 3.801755 2.402125 1.371954 0.000000 26 H 7.068667 4.896519 3.247516 2.081261 1.120958 27 C 6.996274 3.923135 3.451313 2.436602 1.543259 28 H 6.571882 3.150214 3.345597 2.727919 2.181223 29 H 8.008423 4.803404 4.323130 3.385148 2.210340 30 H 7.204512 4.372326 3.981398 2.710418 2.181324 31 H 6.399571 3.826099 2.410413 2.084527 1.120521 32 Br 2.932663 4.495062 4.260516 5.753591 6.594573 26 27 28 29 30 26 H 0.000000 27 C 2.151766 0.000000 28 H 3.074955 1.098487 0.000000 29 H 2.474151 1.100321 1.781418 0.000000 30 H 2.525161 1.098221 1.770914 1.781522 0.000000 31 H 1.763001 2.149474 2.507129 2.485115 3.074069 32 Br 7.364806 7.553525 7.135084 8.337609 8.140155 31 32 31 H 0.000000 32 Br 6.225334 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427565 -0.046021 -1.700545 2 1 0 0.485178 -0.331549 -2.243202 3 6 0 -0.517784 1.479164 -1.569613 4 1 0 -0.490699 1.959401 -2.557040 5 1 0 -1.486744 1.712781 -1.111779 6 6 0 0.626361 2.016073 -0.697567 7 6 0 0.665326 1.373388 0.705502 8 6 0 0.535982 -0.149276 0.638508 9 6 0 -0.429485 -0.684596 -0.310630 10 1 0 -0.405197 -1.780262 -0.343780 11 6 0 0.653591 -0.880926 1.955498 12 1 0 1.473626 -0.495989 2.567540 13 1 0 -0.284142 -0.743600 2.512726 14 1 0 0.796790 -1.953196 1.801674 15 1 0 1.631243 1.608142 1.166497 16 6 0 -0.437425 1.947605 1.636298 17 1 0 -0.254808 1.667381 2.679714 18 1 0 -0.416128 3.042862 1.582185 19 1 0 -1.434684 1.592601 1.356825 20 1 0 0.551215 3.106143 -0.588303 21 1 0 1.581237 1.806526 -1.194479 22 1 0 -1.285101 -0.425868 -2.270152 23 1 0 -1.507299 -0.375523 0.123136 24 8 0 -2.926312 0.164645 0.383338 25 6 0 -3.825056 -0.862252 0.524761 26 1 0 -4.440918 -0.775610 1.457367 27 6 0 -4.817330 -0.970552 -0.652232 28 1 0 -4.274478 -1.150451 -1.590114 29 1 0 -5.544347 -1.784791 -0.513780 30 1 0 -5.372225 -0.029949 -0.768188 31 1 0 -3.335326 -1.865405 0.621793 32 35 0 2.721818 -0.726755 -0.255292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0031984 0.3252181 0.3166306 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1076.3336632659 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998231 0.059056 -0.003673 -0.005775 Ang= 6.82 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= 14811852. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 760 741. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-11 for 1806 1515. Error on total polarization charges = 0.01179 SCF Done: E(RB3LYP) = -3040.12912407 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19762428D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262595. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.54D+02 1.52D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.45D+01 1.30D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 9.10D-01 1.13D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.88D-03 6.63D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 4.15D-06 3.09D-04. 51 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 3.15D-09 5.28D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 2.06D-12 1.32D-07. 1 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.59D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 535 with 99 vectors. Isotropic polarizability for W= 0.000000 207.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015314 -0.000213475 0.000159112 2 1 0.000021375 -0.000071776 0.000053929 3 6 0.000197678 -0.000010944 0.000034925 4 1 0.000022906 -0.000018409 0.000044866 5 1 0.000672707 -0.001042357 0.000201625 6 6 -0.000000494 0.000070379 0.000091183 7 6 -0.000012902 -0.000077492 -0.000023599 8 6 -0.000001156 0.000110113 -0.000044196 9 6 -0.000014661 -0.000124113 -0.000015920 10 1 0.000006559 -0.000034304 -0.000027935 11 6 -0.000014947 0.000021901 -0.000012913 12 1 -0.000022591 0.000000536 -0.000024234 13 1 -0.000028374 0.000021857 -0.000009042 14 1 0.000021663 0.000050486 0.000004089 15 1 -0.000035032 0.000000679 0.000055636 16 6 0.000068090 0.000019744 -0.000008236 17 1 -0.000051546 -0.000004107 -0.000037979 18 1 -0.000000462 0.000048024 0.000000545 19 1 -0.000098419 -0.000024741 0.000251962 20 1 0.000012079 0.000017702 0.000013796 21 1 0.000127143 0.000073737 -0.000036085 22 1 -0.000108879 -0.000071910 0.000015395 23 1 0.000010617 0.000147401 0.000018171 24 8 -0.000867996 0.000810690 -0.000927070 25 6 0.000200603 0.000248541 0.000110082 26 1 0.000052340 0.000047981 -0.000066373 27 6 -0.000003744 -0.000187006 0.000126267 28 1 0.000065876 0.000020381 0.000087601 29 1 0.000009351 -0.000028125 -0.000011485 30 1 -0.000006986 0.000048250 0.000003326 31 1 -0.000026303 -0.000029350 0.000010178 32 35 -0.000179180 0.000179704 -0.000037621 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042357 RMS 0.000215093 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003082653 RMS 0.000395023 Search for a saddle point. Step number 12 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01785 0.00001 0.00206 0.00275 0.00322 Eigenvalues --- 0.00365 0.00531 0.00596 0.01054 0.01385 Eigenvalues --- 0.01639 0.02134 0.02902 0.03460 0.03689 Eigenvalues --- 0.04008 0.04041 0.04060 0.04262 0.04415 Eigenvalues --- 0.04493 0.04510 0.04560 0.04630 0.04791 Eigenvalues --- 0.04853 0.04965 0.05143 0.05333 0.05499 Eigenvalues --- 0.05744 0.06041 0.06173 0.06355 0.06664 Eigenvalues --- 0.06875 0.07022 0.07270 0.07583 0.07852 Eigenvalues --- 0.08726 0.09245 0.10504 0.10640 0.11982 Eigenvalues --- 0.12112 0.12364 0.12612 0.12951 0.13269 Eigenvalues --- 0.14353 0.14721 0.15186 0.16178 0.16249 Eigenvalues --- 0.16724 0.17981 0.18975 0.20136 0.22747 Eigenvalues --- 0.23373 0.24377 0.25042 0.25579 0.25732 Eigenvalues --- 0.26622 0.27378 0.27545 0.28223 0.29914 Eigenvalues --- 0.30514 0.32563 0.32792 0.32912 0.32987 Eigenvalues --- 0.33136 0.33189 0.33371 0.33437 0.33571 Eigenvalues --- 0.33613 0.33729 0.33868 0.34015 0.34033 Eigenvalues --- 0.34462 0.34520 0.35016 0.35359 0.41821 Eigenvectors required to have negative eigenvalues: R25 R16 R18 D59 R14 1 -0.65127 0.57813 0.24594 0.12477 -0.12063 D55 D38 D41 D66 A62 1 -0.08916 -0.08015 -0.07993 0.07986 0.07749 RFO step: Lambda0=7.823297990D-07 Lambda=-8.56905985D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08106922 RMS(Int)= 0.00330705 Iteration 2 RMS(Cart)= 0.00885615 RMS(Int)= 0.00020119 Iteration 3 RMS(Cart)= 0.00008106 RMS(Int)= 0.00019845 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00019845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07793 0.00006 0.00000 0.00051 0.00051 2.07844 R2 2.89780 0.00051 0.00000 0.00048 0.00047 2.89827 R3 2.89051 0.00119 0.00000 0.00003 -0.00003 2.89048 R4 2.07363 0.00011 0.00000 -0.00051 -0.00051 2.07312 R5 2.07558 0.00004 0.00000 -0.00040 -0.00040 2.07518 R6 2.07274 -0.00015 0.00000 0.00044 0.00044 2.07318 R7 2.90170 0.00022 0.00000 0.00011 0.00021 2.90191 R8 2.91727 0.00047 0.00000 -0.00054 -0.00048 2.91679 R9 2.07512 0.00001 0.00000 -0.00022 -0.00022 2.07490 R10 2.07235 -0.00003 0.00000 -0.00061 -0.00061 2.07174 R11 2.89055 0.00027 0.00000 0.00021 0.00021 2.89076 R12 2.07063 0.00001 0.00000 -0.00008 -0.00008 2.07055 R13 2.93496 -0.00019 0.00000 -0.00071 -0.00071 2.93425 R14 2.75119 0.00010 0.00000 -0.00027 -0.00036 2.75084 R15 2.85568 0.00012 0.00000 -0.00003 -0.00003 2.85565 R16 4.59411 -0.00002 0.00000 -0.00059 -0.00059 4.59352 R17 2.07196 -0.00002 0.00000 0.00033 0.00033 2.07230 R18 2.27189 0.00044 0.00000 0.00717 0.00718 2.27907 R19 2.06597 -0.00002 0.00000 -0.00001 -0.00001 2.06596 R20 2.07759 0.00002 0.00000 -0.00019 -0.00019 2.07740 R21 2.06485 -0.00002 0.00000 0.00002 0.00002 2.06487 R22 2.07060 0.00001 0.00000 0.00003 0.00003 2.07063 R23 2.07265 -0.00001 0.00000 -0.00018 -0.00018 2.07247 R24 2.06893 -0.00007 0.00000 -0.00075 -0.00075 2.06819 R25 2.91109 0.00025 0.00000 -0.00460 -0.00461 2.90648 R26 2.59262 -0.00037 0.00000 -0.00202 -0.00202 2.59060 R27 2.11830 0.00007 0.00000 -0.00091 -0.00091 2.11740 R28 2.91634 0.00011 0.00000 0.00090 0.00090 2.91723 R29 2.11748 0.00002 0.00000 0.00070 0.00070 2.11818 R30 2.07584 0.00007 0.00000 0.00008 0.00008 2.07592 R31 2.07931 -0.00000 0.00000 0.00013 0.00013 2.07943 R32 2.07534 -0.00003 0.00000 0.00002 0.00002 2.07536 A1 1.92756 -0.00019 0.00000 -0.00837 -0.00836 1.91920 A2 1.91886 -0.00046 0.00000 -0.00672 -0.00667 1.91219 A3 1.87825 0.00008 0.00000 -0.00707 -0.00707 1.87118 A4 1.91513 0.00070 0.00000 0.00993 0.00978 1.92491 A5 1.92052 -0.00022 0.00000 0.00323 0.00317 1.92369 A6 1.90307 0.00006 0.00000 0.00887 0.00884 1.91191 A7 1.93549 0.00026 0.00000 -0.00173 -0.00173 1.93376 A8 1.87492 0.00029 0.00000 0.01350 0.01354 1.88846 A9 1.93096 -0.00052 0.00000 -0.00085 -0.00090 1.93006 A10 1.87959 -0.00042 0.00000 -0.00862 -0.00863 1.87096 A11 1.91697 0.00022 0.00000 0.00007 0.00010 1.91707 A12 1.92486 0.00018 0.00000 -0.00237 -0.00240 1.92247 A13 1.97078 0.00041 0.00000 0.00094 0.00093 1.97170 A14 1.93117 -0.00031 0.00000 -0.00042 -0.00042 1.93074 A15 1.90144 0.00015 0.00000 -0.00122 -0.00121 1.90023 A16 1.90134 0.00018 0.00000 0.00061 0.00060 1.90194 A17 1.88631 -0.00048 0.00000 0.00020 0.00022 1.88653 A18 1.86958 0.00002 0.00000 -0.00016 -0.00016 1.86941 A19 1.95248 -0.00004 0.00000 0.00137 0.00140 1.95387 A20 1.89171 -0.00019 0.00000 -0.00109 -0.00106 1.89066 A21 1.95288 0.00026 0.00000 -0.00139 -0.00145 1.95143 A22 1.88204 -0.00010 0.00000 0.00018 0.00017 1.88221 A23 1.91160 -0.00004 0.00000 -0.00065 -0.00064 1.91096 A24 1.86979 0.00009 0.00000 0.00165 0.00165 1.87144 A25 2.03830 0.00013 0.00000 -0.00179 -0.00197 2.03633 A26 2.02329 0.00025 0.00000 0.00061 0.00065 2.02395 A27 1.74826 -0.00017 0.00000 0.00063 0.00069 1.74895 A28 2.02835 -0.00032 0.00000 -0.00139 -0.00127 2.02708 A29 1.84338 0.00018 0.00000 0.00335 0.00335 1.84673 A30 1.70664 -0.00009 0.00000 0.00009 0.00006 1.70670 A31 2.02424 -0.00054 0.00000 -0.00167 -0.00143 2.02281 A32 1.97109 -0.00023 0.00000 -0.00493 -0.00448 1.96660 A33 1.79430 0.00173 0.00000 0.04140 0.04164 1.83594 A34 1.95245 0.00048 0.00000 -0.00134 -0.00207 1.95038 A35 1.83877 -0.00081 0.00000 -0.01569 -0.01604 1.82273 A36 1.86259 -0.00061 0.00000 -0.01656 -0.01672 1.84587 A37 1.95606 0.00002 0.00000 0.00041 0.00041 1.95646 A38 1.89111 0.00003 0.00000 -0.00117 -0.00117 1.88994 A39 1.94189 0.00005 0.00000 -0.00014 -0.00014 1.94175 A40 1.88814 -0.00003 0.00000 0.00136 0.00136 1.88950 A41 1.90290 -0.00004 0.00000 -0.00064 -0.00064 1.90226 A42 1.88148 -0.00003 0.00000 0.00023 0.00023 1.88170 A43 1.93672 0.00010 0.00000 -0.00050 -0.00050 1.93622 A44 1.90270 0.00010 0.00000 0.00129 0.00129 1.90399 A45 1.95399 -0.00040 0.00000 0.00026 0.00025 1.95424 A46 1.87458 -0.00003 0.00000 0.00061 0.00061 1.87519 A47 1.88806 0.00009 0.00000 -0.00494 -0.00494 1.88312 A48 1.90592 0.00015 0.00000 0.00335 0.00334 1.90927 A49 1.93733 -0.00046 0.00000 -0.03019 -0.03019 1.90715 A50 1.96906 0.00012 0.00000 -0.00247 -0.00247 1.96659 A51 1.97698 -0.00051 0.00000 -0.00118 -0.00118 1.97581 A52 1.97437 0.00018 0.00000 0.00118 0.00118 1.97555 A53 1.86157 0.00029 0.00000 0.00342 0.00342 1.86498 A54 1.81035 -0.00002 0.00000 0.00079 0.00079 1.81114 A55 1.85900 -0.00001 0.00000 -0.00142 -0.00142 1.85758 A56 1.92294 -0.00012 0.00000 -0.00561 -0.00562 1.91732 A57 1.96145 0.00008 0.00000 0.00381 0.00381 1.96526 A58 1.92335 -0.00004 0.00000 -0.00065 -0.00066 1.92269 A59 1.88890 0.00004 0.00000 0.00139 0.00139 1.89029 A60 1.87529 0.00005 0.00000 0.00011 0.00010 1.87539 A61 1.88939 -0.00001 0.00000 0.00094 0.00094 1.89034 A62 2.96207 0.00308 0.00000 0.09393 0.09436 3.05643 A63 3.02168 0.00054 0.00000 0.05355 0.05377 3.07545 D1 0.99704 -0.00010 0.00000 -0.00722 -0.00721 0.98983 D2 3.04670 -0.00030 0.00000 -0.01056 -0.01054 3.03616 D3 -1.13456 -0.00020 0.00000 -0.00555 -0.00553 -1.14009 D4 3.11510 -0.00033 0.00000 -0.01453 -0.01458 3.10052 D5 -1.11841 -0.00053 0.00000 -0.01786 -0.01792 -1.13634 D6 0.98351 -0.00043 0.00000 -0.01285 -0.01291 0.97060 D7 -1.07408 0.00004 0.00000 0.00467 0.00468 -1.06940 D8 0.97559 -0.00015 0.00000 0.00134 0.00134 0.97693 D9 3.07751 -0.00006 0.00000 0.00635 0.00636 3.08386 D10 1.22972 -0.00000 0.00000 0.00075 0.00061 1.23033 D11 -1.05672 0.00005 0.00000 0.00939 0.00957 -1.04714 D12 -3.05712 -0.00013 0.00000 0.00742 0.00739 -3.04973 D13 -0.89357 0.00007 0.00000 0.00907 0.00903 -0.88454 D14 3.10318 0.00012 0.00000 0.01771 0.01799 3.12117 D15 1.10278 -0.00006 0.00000 0.01574 0.01580 1.11859 D16 -2.99817 -0.00013 0.00000 -0.00649 -0.00664 -3.00482 D17 0.99858 -0.00008 0.00000 0.00215 0.00232 1.00090 D18 -1.00182 -0.00026 0.00000 0.00019 0.00013 -1.00169 D19 -0.98690 0.00043 0.00000 0.00862 0.00858 -0.97831 D20 -3.12323 0.00013 0.00000 0.00747 0.00746 -3.11578 D21 1.10900 0.00019 0.00000 0.00864 0.00863 1.11763 D22 -3.12931 0.00031 0.00000 0.01133 0.01131 -3.11800 D23 1.01754 0.00001 0.00000 0.01017 0.01018 1.02772 D24 -1.03341 0.00007 0.00000 0.01135 0.01135 -1.02206 D25 1.08496 0.00057 0.00000 0.02333 0.02329 1.10825 D26 -1.05138 0.00027 0.00000 0.02218 0.02217 -1.02921 D27 -3.10233 0.00033 0.00000 0.02335 0.02334 -3.07899 D28 0.82345 0.00029 0.00000 0.00609 0.00609 0.82953 D29 2.89621 0.00002 0.00000 0.00643 0.00646 2.90267 D30 -1.32904 0.00017 0.00000 0.00695 0.00697 -1.32207 D31 2.97639 0.00031 0.00000 0.00664 0.00662 2.98301 D32 -1.23403 0.00004 0.00000 0.00698 0.00699 -1.22704 D33 0.82390 0.00019 0.00000 0.00750 0.00750 0.83141 D34 -1.28111 0.00017 0.00000 0.00689 0.00687 -1.27424 D35 0.79166 -0.00010 0.00000 0.00723 0.00724 0.79890 D36 2.84959 0.00005 0.00000 0.00775 0.00775 2.85734 D37 -0.71778 -0.00045 0.00000 -0.00895 -0.00884 -0.72663 D38 3.07453 -0.00041 0.00000 -0.00465 -0.00459 3.06994 D39 1.26119 -0.00028 0.00000 -0.00529 -0.00523 1.25596 D40 -2.79628 -0.00013 0.00000 -0.00853 -0.00848 -2.80476 D41 0.99604 -0.00009 0.00000 -0.00423 -0.00423 0.99181 D42 -0.81731 0.00004 0.00000 -0.00487 -0.00487 -0.82217 D43 1.45784 -0.00016 0.00000 -0.01024 -0.01019 1.44765 D44 -1.03302 -0.00012 0.00000 -0.00595 -0.00594 -1.03896 D45 -2.84637 0.00000 0.00000 -0.00658 -0.00658 -2.85295 D46 -2.90715 -0.00002 0.00000 0.00248 0.00248 -2.90468 D47 -0.84604 0.00007 0.00000 0.00373 0.00372 -0.84232 D48 1.26461 0.00006 0.00000 0.00897 0.00896 1.27357 D49 1.20064 -0.00014 0.00000 0.00217 0.00217 1.20281 D50 -3.02144 -0.00005 0.00000 0.00342 0.00342 -3.01802 D51 -0.91079 -0.00005 0.00000 0.00866 0.00866 -0.90213 D52 -0.83617 -0.00005 0.00000 0.00139 0.00140 -0.83477 D53 1.22494 0.00004 0.00000 0.00264 0.00264 1.22758 D54 -2.94759 0.00003 0.00000 0.00788 0.00788 -2.93971 D55 0.77500 0.00007 0.00000 -0.00129 -0.00129 0.77371 D56 3.07019 -0.00030 0.00000 -0.01152 -0.01131 3.05888 D57 -1.19588 -0.00125 0.00000 -0.04088 -0.04103 -1.23691 D58 -3.01920 0.00025 0.00000 -0.00485 -0.00484 -3.02404 D59 -0.72401 -0.00013 0.00000 -0.01508 -0.01486 -0.73887 D60 1.29310 -0.00107 0.00000 -0.04444 -0.04458 1.24852 D61 -1.14958 0.00010 0.00000 -0.00334 -0.00332 -1.15291 D62 1.14561 -0.00027 0.00000 -0.01358 -0.01334 1.13226 D63 -3.12047 -0.00122 0.00000 -0.04294 -0.04306 3.11965 D64 -0.76236 0.00012 0.00000 0.00799 0.00795 -0.75441 D65 1.31972 0.00011 0.00000 0.00916 0.00912 1.32884 D66 -2.89804 0.00012 0.00000 0.00863 0.00859 -2.88945 D67 3.02619 -0.00001 0.00000 0.01242 0.01245 3.03864 D68 -1.17491 -0.00002 0.00000 0.01359 0.01362 -1.16129 D69 0.89051 -0.00001 0.00000 0.01306 0.01309 0.90360 D70 1.07619 -0.00006 0.00000 0.00893 0.00895 1.08513 D71 -3.12492 -0.00007 0.00000 0.01010 0.01012 -3.11480 D72 -1.05949 -0.00006 0.00000 0.00957 0.00959 -1.04991 D73 1.98333 -0.00018 0.00000 -0.09370 -0.09357 1.88975 D74 -2.20368 0.00048 0.00000 -0.06157 -0.06327 -2.26695 D75 -0.05820 -0.00084 0.00000 -0.12044 -0.11886 -0.17706 D76 2.24134 0.00020 0.00000 0.13974 0.13974 2.38107 D77 -1.92473 0.00029 0.00000 0.14150 0.14150 -1.78323 D78 0.19303 0.00002 0.00000 0.13962 0.13962 0.33265 D79 1.05481 -0.00008 0.00000 -0.00645 -0.00645 1.04836 D80 -3.12043 -0.00006 0.00000 -0.00604 -0.00604 -3.12648 D81 -1.01157 -0.00004 0.00000 -0.00272 -0.00273 -1.01429 D82 -3.05184 -0.00005 0.00000 -0.00788 -0.00787 -3.05971 D83 -0.94390 -0.00003 0.00000 -0.00747 -0.00747 -0.95136 D84 1.16497 -0.00001 0.00000 -0.00415 -0.00415 1.16082 D85 -1.12663 0.00004 0.00000 -0.00614 -0.00613 -1.13277 D86 0.98131 0.00006 0.00000 -0.00573 -0.00573 0.97558 D87 3.09018 0.00008 0.00000 -0.00241 -0.00241 3.08777 Item Value Threshold Converged? Maximum Force 0.003083 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.336657 0.001800 NO RMS Displacement 0.077400 0.001200 NO Predicted change in Energy=-4.769903D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237505 0.107529 -0.108231 2 1 0 -0.290561 0.115454 0.990323 3 6 0 1.221482 -0.028798 -0.561004 4 1 0 1.679021 -0.931833 -0.135450 5 1 0 1.232434 -0.142950 -1.652075 6 6 0 2.032101 1.209153 -0.150503 7 6 0 1.431217 2.526843 -0.684372 8 6 0 -0.075100 2.612046 -0.431759 9 6 0 -0.845582 1.398194 -0.659619 10 1 0 -1.897176 1.525105 -0.375712 11 6 0 -0.740791 3.908231 -0.832162 12 1 0 -0.151198 4.781007 -0.539152 13 1 0 -0.848759 3.916959 -1.926125 14 1 0 -1.739622 3.991469 -0.397008 15 1 0 1.907689 3.361112 -0.157588 16 6 0 1.714101 2.717844 -2.199133 17 1 0 1.500238 3.746327 -2.510758 18 1 0 2.777321 2.530329 -2.391902 19 1 0 1.108954 2.046678 -2.816487 20 1 0 3.070410 1.123982 -0.497269 21 1 0 2.061276 1.267098 0.943896 22 1 0 -0.824115 -0.752070 -0.455348 23 1 0 -0.843977 1.261579 -1.857886 24 8 0 -0.791191 0.931874 -3.359246 25 6 0 -2.064176 0.716676 -3.820250 26 1 0 -2.256169 1.212897 -4.806340 27 6 0 -2.401787 -0.779094 -3.998590 28 1 0 -2.310591 -1.299567 -3.035490 29 1 0 -3.420146 -0.939835 -4.383247 30 1 0 -1.692388 -1.246939 -4.694279 31 1 0 -2.854560 1.142277 -3.149011 32 35 0 -0.089308 2.963774 1.973406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099863 0.000000 3 C 1.533698 2.171105 0.000000 4 H 2.180387 2.498685 1.098140 0.000000 5 H 2.146372 3.060809 1.097080 1.766898 0.000000 6 C 2.523187 2.809345 1.535623 2.169957 2.173101 7 C 2.994937 3.403516 2.567199 3.510720 2.846710 8 C 2.530544 2.881269 2.944807 3.965327 3.284634 9 C 1.529576 2.162355 2.513719 3.475256 2.770965 10 H 2.198994 2.536608 3.489265 4.345510 3.769080 11 C 3.901629 4.231940 4.407294 5.455925 4.580168 12 H 4.694097 4.911833 5.001896 6.012422 5.234348 13 H 4.264989 4.823763 4.660306 5.753866 4.570485 14 H 4.174295 4.364397 4.995756 5.999536 5.244209 15 H 3.897447 4.084642 3.482114 4.299088 3.868839 16 C 3.872257 4.578616 3.235766 4.192870 2.952189 17 H 4.693905 5.352361 4.258030 5.249689 3.991934 18 H 4.491580 5.165556 3.510265 4.276027 3.174972 19 H 3.592757 4.492223 3.067159 4.047773 2.483058 20 H 3.482360 3.811324 2.179794 2.508635 2.513335 21 H 2.781360 2.619079 2.156229 2.479193 3.068269 22 H 1.097047 1.768401 2.172269 2.529890 2.456130 23 H 2.181956 3.119642 2.759184 3.760767 2.515262 24 O 3.399296 4.453754 3.578254 4.468581 2.857401 25 C 4.181731 5.162247 4.687639 5.505167 4.038264 26 H 5.231546 6.218464 5.626610 6.473238 4.894697 27 C 4.539285 5.490605 5.050546 5.621404 4.372456 28 H 3.853109 4.721226 4.495939 4.945955 3.975503 29 H 5.431568 6.307392 6.081466 6.636667 5.453515 30 H 4.998310 6.011317 5.201775 5.678787 4.362154 31 H 4.143190 4.976197 4.968230 5.825534 4.538297 32 Br 3.537416 3.019914 4.134839 4.769697 4.954074 6 7 8 9 10 6 C 0.000000 7 C 1.543497 0.000000 8 C 2.547059 1.529726 0.000000 9 C 2.928480 2.541314 1.455679 0.000000 10 H 3.948387 3.489548 2.122391 1.096612 0.000000 11 C 3.929200 2.578312 1.511146 2.518142 2.687909 12 H 4.204282 2.757968 2.172951 3.455446 3.698114 13 H 4.334098 2.944938 2.129431 2.819260 3.037091 14 H 4.693393 3.504558 2.162094 2.755603 2.471483 15 H 2.155564 1.095688 2.137222 3.418419 4.230306 16 C 2.564012 1.552741 2.517150 3.265510 4.217678 17 H 3.505843 2.197178 2.844384 3.800437 4.586357 18 H 2.706424 2.174320 3.461957 4.172285 5.189067 19 H 2.942978 2.209146 2.721866 2.982083 3.907203 20 H 1.097992 2.165636 3.480353 3.928937 4.985237 21 H 1.096320 2.152949 2.874963 3.322389 4.180582 22 H 3.478117 3.986256 3.446572 2.160051 2.518596 23 H 3.345106 2.855615 2.109212 1.206031 1.837257 24 O 4.282977 3.825960 3.450499 2.740145 3.236757 25 C 5.521690 5.032713 4.362422 3.455289 3.542074 26 H 6.329778 5.684530 5.084452 4.383992 4.456099 27 C 6.198408 6.050221 5.443858 4.279145 4.323102 28 H 5.785828 5.845536 5.203610 3.881872 3.901808 29 H 7.229195 7.016783 6.278491 5.095111 4.945271 30 H 6.367897 6.330694 5.972979 4.898193 5.135776 31 H 5.733670 5.134135 4.155608 3.209136 2.958771 32 Br 3.477076 3.093007 2.430788 3.155283 3.294921 11 12 13 14 15 11 C 0.000000 12 H 1.093258 0.000000 13 H 1.099313 1.776756 0.000000 14 H 1.092680 1.779512 1.771267 0.000000 15 H 2.787263 2.529962 3.321851 3.709116 0.000000 16 C 3.051578 3.239062 2.842650 4.098533 2.149227 17 H 2.804659 2.772190 2.426664 3.876175 2.419053 18 H 4.087606 4.132126 3.910006 5.149496 2.537444 19 H 3.290058 3.775022 2.850146 4.213131 3.071719 20 H 4.731749 4.873843 5.020183 5.600798 2.544024 21 H 4.240465 4.409312 4.871046 4.864878 2.371024 22 H 4.676252 5.574476 4.895265 4.831430 4.946684 23 H 2.840339 3.821698 2.656261 3.223142 3.856257 24 O 3.904791 4.814389 3.311779 4.362969 4.841050 25 C 4.567936 5.562722 3.912386 4.748494 6.015301 26 H 5.035404 5.947370 4.193852 5.237318 6.600260 27 C 5.895437 6.924419 5.362827 6.013994 7.103955 28 H 5.868568 6.918675 5.529900 5.939921 6.913620 29 H 6.579733 7.628310 6.019794 6.559880 8.046127 30 H 6.511318 7.481744 5.919479 6.775670 7.401099 31 H 4.181663 5.230668 3.635595 4.115156 6.045730 32 Br 3.031112 3.101470 4.085544 3.065706 2.947373 16 17 18 19 20 16 C 0.000000 17 H 1.095731 0.000000 18 H 1.096704 1.767404 0.000000 19 H 1.094437 1.770701 1.788195 0.000000 20 H 2.697464 3.660092 2.377677 3.174500 0.000000 21 H 3.479055 4.289053 3.638134 3.956658 1.765160 22 H 4.639356 5.464697 5.243542 4.140619 4.323038 23 H 2.963262 3.477868 3.874107 2.312841 4.146401 24 O 3.288166 3.727160 4.028038 2.268904 4.810383 25 C 4.572534 4.857840 5.363731 3.584020 6.129607 26 H 4.982513 5.079228 5.735953 3.997344 6.851894 27 C 5.692728 6.157831 6.352707 4.659147 6.769482 28 H 5.747802 6.344983 6.400716 4.789426 6.424277 29 H 6.671541 7.048156 7.376726 5.646834 7.841396 30 H 5.792187 6.316117 6.288641 4.713972 6.776460 31 H 4.925174 5.113972 5.849614 4.078964 6.491328 32 Br 4.552235 4.821491 5.240358 5.021949 4.412810 21 22 23 24 25 21 H 0.000000 22 H 3.789512 0.000000 23 H 4.036150 2.454035 0.000000 24 O 5.173584 3.356989 1.538042 0.000000 25 C 6.326089 3.875246 2.374168 1.370885 0.000000 26 H 7.190861 4.984276 3.269562 2.078272 1.120478 27 C 6.966634 3.878704 3.342713 2.435198 1.543733 28 H 6.444881 3.027623 3.177605 2.718956 2.177569 29 H 7.955814 4.712008 4.226146 3.385746 2.213515 30 H 7.224915 4.355150 3.880411 2.709557 2.181270 31 H 6.397883 3.868730 2.392421 2.084696 1.120894 32 Br 2.926365 4.499586 4.259788 5.749646 6.520430 26 27 28 29 30 26 H 0.000000 27 C 2.154458 0.000000 28 H 3.074304 1.098531 0.000000 29 H 2.483567 1.100388 1.782405 0.000000 30 H 2.526103 1.098231 1.771024 1.782190 0.000000 31 H 1.763463 2.149058 2.504275 2.485642 3.073573 32 Br 7.329790 7.417638 6.942565 8.169435 8.047235 31 32 31 H 0.000000 32 Br 6.099477 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405038 0.186908 -1.729535 2 1 0 0.512240 -0.080761 -2.274193 3 6 0 -0.431703 1.696302 -1.458893 4 1 0 -0.347868 2.262041 -2.396348 5 1 0 -1.402578 1.947581 -1.014093 6 6 0 0.705328 2.094229 -0.506552 7 6 0 0.675744 1.315165 0.825577 8 6 0 0.496575 -0.187940 0.605039 9 6 0 -0.463673 -0.589172 -0.412772 10 1 0 -0.467425 -1.675562 -0.562106 11 6 0 0.551603 -1.049744 1.845131 12 1 0 1.361451 -0.752687 2.516784 13 1 0 -0.400380 -0.940149 2.383840 14 1 0 0.671160 -2.105230 1.588995 15 1 0 1.633529 1.467871 1.335342 16 6 0 -0.438028 1.836027 1.773848 17 1 0 -0.299244 1.450153 2.789952 18 1 0 -0.381196 2.929964 1.827060 19 1 0 -1.435723 1.540017 1.435064 20 1 0 0.670938 3.170418 -0.291559 21 1 0 1.665172 1.893787 -0.996899 22 1 0 -1.253844 -0.099825 -2.362641 23 1 0 -1.537987 -0.320462 0.064883 24 8 0 -2.940952 0.102058 0.532577 25 6 0 -3.792119 -0.968042 0.433945 26 1 0 -4.457246 -1.074934 1.329295 27 6 0 -4.713638 -0.900325 -0.802715 28 1 0 -4.107733 -0.879105 -1.718793 29 1 0 -5.402823 -1.755973 -0.863916 30 1 0 -5.309668 0.021830 -0.780607 31 1 0 -3.258983 -1.952472 0.378562 32 35 0 2.684729 -0.756097 -0.288220 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9718815 0.3320433 0.3207890 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1076.9176041907 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998822 -0.048007 0.005437 0.004496 Ang= -5.56 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= 14825187. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 786 746. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2220 2078. Error on total polarization charges = 0.01184 SCF Done: E(RB3LYP) = -3040.12928741 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19762511D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262595. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.54D+02 1.52D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.45D+01 1.36D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 9.11D-01 1.08D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.92D-03 6.71D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 4.29D-06 3.13D-04. 51 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 3.23D-09 5.81D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 2.17D-12 1.49D-07. 1 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.69D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 535 with 99 vectors. Isotropic polarizability for W= 0.000000 206.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211442 0.000002613 0.000365370 2 1 -0.000002229 0.000127076 -0.000007766 3 6 0.000145274 0.000176917 -0.000059423 4 1 0.000008801 -0.000000377 0.000132570 5 1 0.000014116 -0.000379373 -0.000207651 6 6 -0.000007372 -0.000109300 0.000112634 7 6 -0.000015722 0.000021503 0.000005074 8 6 0.000111096 -0.000075124 -0.000157689 9 6 -0.000054886 0.000310424 -0.000152269 10 1 0.000004167 -0.000030847 0.000024809 11 6 0.000038155 0.000063614 -0.000110956 12 1 0.000026203 0.000006460 0.000001839 13 1 -0.000080038 -0.000349379 0.000172647 14 1 -0.000011124 -0.000027771 -0.000044079 15 1 0.000058502 0.000024259 -0.000021957 16 6 -0.000219392 0.000137444 -0.000098301 17 1 0.000026570 -0.000032892 0.000004752 18 1 0.000002415 -0.000030446 -0.000001852 19 1 0.000272751 0.000310519 0.000027168 20 1 0.000020851 0.000014779 -0.000029406 21 1 -0.000039111 0.000051109 0.000112139 22 1 -0.000245098 -0.000238768 -0.000430693 23 1 0.000172721 0.000302894 -0.000081867 24 8 -0.000237634 0.000322643 0.000587000 25 6 0.000014610 -0.000537464 -0.000076116 26 1 0.000156052 0.000030732 -0.000065696 27 6 -0.000021324 0.000133342 -0.000002863 28 1 -0.000227623 -0.000179096 -0.000248734 29 1 0.000003173 -0.000030406 -0.000004776 30 1 -0.000080120 -0.000027046 0.000054101 31 1 -0.000039615 0.000067071 0.000015676 32 35 -0.000005611 -0.000055109 0.000186316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587000 RMS 0.000163957 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001187035 RMS 0.000194526 Search for a saddle point. Step number 13 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01838 -0.00489 0.00137 0.00231 0.00322 Eigenvalues --- 0.00383 0.00498 0.00581 0.00649 0.01260 Eigenvalues --- 0.01732 0.02029 0.02853 0.03166 0.03659 Eigenvalues --- 0.03917 0.04011 0.04073 0.04186 0.04322 Eigenvalues --- 0.04407 0.04497 0.04575 0.04599 0.04798 Eigenvalues --- 0.04854 0.04967 0.05054 0.05339 0.05499 Eigenvalues --- 0.05565 0.05890 0.05974 0.06185 0.06560 Eigenvalues --- 0.06619 0.06973 0.07212 0.07605 0.07969 Eigenvalues --- 0.08475 0.09228 0.10348 0.10648 0.12099 Eigenvalues --- 0.12145 0.12225 0.12475 0.12785 0.13091 Eigenvalues --- 0.14218 0.14607 0.15202 0.16224 0.16257 Eigenvalues --- 0.16945 0.17805 0.18962 0.20423 0.23476 Eigenvalues --- 0.23785 0.24267 0.25400 0.25603 0.25963 Eigenvalues --- 0.26670 0.27461 0.27713 0.28188 0.29963 Eigenvalues --- 0.30457 0.32513 0.32826 0.32968 0.32993 Eigenvalues --- 0.33059 0.33199 0.33347 0.33426 0.33561 Eigenvalues --- 0.33592 0.33761 0.33906 0.33932 0.34052 Eigenvalues --- 0.34453 0.34594 0.35023 0.35430 0.42179 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 0.64815 -0.59113 -0.25078 0.12356 -0.11585 D55 D41 D64 A62 D38 1 0.09128 0.07310 -0.07196 -0.07156 0.07114 RFO step: Lambda0=3.257974278D-06 Lambda=-4.89065932D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14353952 RMS(Int)= 0.03484957 Iteration 2 RMS(Cart)= 0.14152125 RMS(Int)= 0.01726400 Iteration 3 RMS(Cart)= 0.04140876 RMS(Int)= 0.00156235 Iteration 4 RMS(Cart)= 0.00207167 RMS(Int)= 0.00127068 Iteration 5 RMS(Cart)= 0.00000527 RMS(Int)= 0.00127067 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00127067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07844 -0.00000 0.00000 -0.00230 -0.00230 2.07614 R2 2.89827 0.00019 0.00000 0.00169 0.00151 2.89978 R3 2.89048 0.00011 0.00000 0.00667 0.00581 2.89629 R4 2.07312 0.00045 0.00000 -0.00048 -0.00048 2.07263 R5 2.07518 0.00005 0.00000 0.00055 0.00055 2.07573 R6 2.07318 0.00024 0.00000 -0.00156 -0.00158 2.07160 R7 2.90191 0.00022 0.00000 0.00036 0.00127 2.90317 R8 2.91679 0.00022 0.00000 0.00034 0.00129 2.91808 R9 2.07490 0.00003 0.00000 0.00033 0.00033 2.07524 R10 2.07174 0.00011 0.00000 -0.00035 -0.00035 2.07139 R11 2.89076 0.00007 0.00000 -0.00589 -0.00583 2.88493 R12 2.07055 0.00003 0.00000 0.00034 0.00034 2.07089 R13 2.93425 0.00015 0.00000 -0.00048 -0.00048 2.93377 R14 2.75084 -0.00012 0.00000 0.00305 0.00212 2.75295 R15 2.85565 -0.00025 0.00000 0.00541 0.00541 2.86106 R16 4.59352 0.00017 0.00000 0.03945 0.03945 4.63298 R17 2.07230 -0.00000 0.00000 0.00005 0.00005 2.07234 R18 2.27907 -0.00022 0.00000 -0.00958 -0.00936 2.26971 R19 2.06596 0.00002 0.00000 0.00012 0.00012 2.06608 R20 2.07740 -0.00016 0.00000 -0.00153 -0.00153 2.07587 R21 2.06487 -0.00001 0.00000 -0.00045 -0.00045 2.06442 R22 2.07063 -0.00004 0.00000 -0.00015 -0.00015 2.07048 R23 2.07247 0.00001 0.00000 -0.00053 -0.00053 2.07194 R24 2.06819 -0.00035 0.00000 0.00119 0.00119 2.06938 R25 2.90648 -0.00025 0.00000 0.06427 0.06411 2.97059 R26 2.59060 0.00039 0.00000 0.00041 0.00041 2.59101 R27 2.11740 0.00004 0.00000 -0.00105 -0.00105 2.11635 R28 2.91723 0.00021 0.00000 -0.00043 -0.00043 2.91680 R29 2.11818 0.00006 0.00000 0.00138 0.00138 2.11956 R30 2.07592 -0.00014 0.00000 0.00190 0.00190 2.07782 R31 2.07943 0.00000 0.00000 -0.00029 -0.00029 2.07914 R32 2.07536 -0.00008 0.00000 -0.00065 -0.00065 2.07470 A1 1.91920 -0.00008 0.00000 0.00775 0.00819 1.92739 A2 1.91219 -0.00017 0.00000 0.00155 0.00164 1.91383 A3 1.87118 0.00014 0.00000 0.00853 0.00828 1.87946 A4 1.92491 0.00020 0.00000 -0.00737 -0.00899 1.91593 A5 1.92369 0.00000 0.00000 -0.00191 -0.00152 1.92217 A6 1.91191 -0.00010 0.00000 -0.00813 -0.00729 1.90462 A7 1.93376 0.00002 0.00000 0.00012 -0.00007 1.93369 A8 1.88846 0.00007 0.00000 -0.00846 -0.00839 1.88007 A9 1.93006 -0.00024 0.00000 0.00628 0.00637 1.93643 A10 1.87096 -0.00010 0.00000 0.00451 0.00450 1.87546 A11 1.91707 0.00004 0.00000 -0.00249 -0.00214 1.91493 A12 1.92247 0.00022 0.00000 -0.00012 -0.00044 1.92203 A13 1.97170 0.00019 0.00000 0.00138 0.00130 1.97301 A14 1.93074 -0.00002 0.00000 -0.00081 -0.00094 1.92981 A15 1.90023 -0.00006 0.00000 0.00487 0.00506 1.90529 A16 1.90194 -0.00005 0.00000 0.00000 -0.00012 1.90182 A17 1.88653 -0.00011 0.00000 -0.00592 -0.00576 1.88078 A18 1.86941 0.00005 0.00000 0.00031 0.00029 1.86971 A19 1.95387 -0.00029 0.00000 0.00142 0.00156 1.95544 A20 1.89066 0.00004 0.00000 0.00001 0.00028 1.89094 A21 1.95143 0.00027 0.00000 0.00351 0.00300 1.95443 A22 1.88221 0.00008 0.00000 0.00644 0.00630 1.88851 A23 1.91096 0.00014 0.00000 -0.01568 -0.01552 1.89544 A24 1.87144 -0.00025 0.00000 0.00489 0.00492 1.87636 A25 2.03633 0.00035 0.00000 -0.00299 -0.00502 2.03131 A26 2.02395 0.00004 0.00000 0.00118 0.00147 2.02541 A27 1.74895 -0.00012 0.00000 0.00302 0.00321 1.75216 A28 2.02708 -0.00038 0.00000 0.02653 0.02752 2.05460 A29 1.84673 -0.00010 0.00000 -0.01404 -0.01384 1.83290 A30 1.70670 0.00021 0.00000 -0.02769 -0.02773 1.67897 A31 2.02281 -0.00021 0.00000 -0.01065 -0.00772 2.01510 A32 1.96660 0.00010 0.00000 0.00504 0.00498 1.97158 A33 1.83594 -0.00001 0.00000 -0.07331 -0.07145 1.76449 A34 1.95038 0.00001 0.00000 -0.00860 -0.01129 1.93909 A35 1.82273 0.00025 0.00000 0.07723 0.07547 1.89820 A36 1.84587 -0.00013 0.00000 0.01463 0.01333 1.85919 A37 1.95646 0.00009 0.00000 -0.01175 -0.01175 1.94472 A38 1.88994 -0.00042 0.00000 0.03815 0.03811 1.92805 A39 1.94175 0.00004 0.00000 -0.00361 -0.00374 1.93801 A40 1.88950 0.00022 0.00000 -0.01557 -0.01548 1.87403 A41 1.90226 0.00002 0.00000 -0.00293 -0.00302 1.89924 A42 1.88170 0.00006 0.00000 -0.00420 -0.00436 1.87734 A43 1.93622 -0.00003 0.00000 0.00345 0.00344 1.93966 A44 1.90399 -0.00006 0.00000 0.00516 0.00515 1.90913 A45 1.95424 0.00031 0.00000 -0.00943 -0.00943 1.94481 A46 1.87519 0.00000 0.00000 0.00105 0.00103 1.87622 A47 1.88312 -0.00012 0.00000 0.00685 0.00687 1.88999 A48 1.90927 -0.00011 0.00000 -0.00687 -0.00688 1.90239 A49 1.90715 0.00119 0.00000 -0.01853 -0.01853 1.88861 A50 1.96659 -0.00048 0.00000 -0.01083 -0.01082 1.95577 A51 1.97581 0.00105 0.00000 0.00625 0.00625 1.98205 A52 1.97555 -0.00025 0.00000 0.00933 0.00934 1.98489 A53 1.86498 -0.00031 0.00000 0.00312 0.00313 1.86811 A54 1.81114 0.00011 0.00000 -0.00181 -0.00180 1.80934 A55 1.85758 -0.00019 0.00000 -0.00680 -0.00683 1.85076 A56 1.91732 0.00046 0.00000 0.00387 0.00387 1.92119 A57 1.96526 -0.00007 0.00000 -0.00126 -0.00125 1.96401 A58 1.92269 0.00005 0.00000 -0.00328 -0.00328 1.91942 A59 1.89029 -0.00023 0.00000 -0.00609 -0.00609 1.88420 A60 1.87539 -0.00017 0.00000 0.00120 0.00120 1.87659 A61 1.89034 -0.00005 0.00000 0.00564 0.00564 1.89598 A62 3.05643 -0.00018 0.00000 -0.14629 -0.14251 2.91392 A63 3.07545 -0.00052 0.00000 -0.17752 -0.17652 2.89893 D1 0.98983 0.00001 0.00000 0.00220 0.00235 0.99218 D2 3.03616 -0.00005 0.00000 0.00268 0.00276 3.03892 D3 -1.14009 0.00011 0.00000 0.00098 0.00074 -1.13935 D4 3.10052 -0.00012 0.00000 0.00441 0.00387 3.10439 D5 -1.13634 -0.00019 0.00000 0.00488 0.00427 -1.13206 D6 0.97060 -0.00002 0.00000 0.00319 0.00226 0.97286 D7 -1.06940 -0.00012 0.00000 -0.01183 -0.01195 -1.08136 D8 0.97693 -0.00018 0.00000 -0.01135 -0.01155 0.96538 D9 3.08386 -0.00001 0.00000 -0.01305 -0.01356 3.07030 D10 1.23033 -0.00006 0.00000 -0.01951 -0.02026 1.21007 D11 -1.04714 0.00003 0.00000 -0.00161 -0.00129 -1.04843 D12 -3.04973 0.00013 0.00000 0.02141 0.02128 -3.02845 D13 -0.88454 0.00003 0.00000 -0.02543 -0.02574 -0.91028 D14 3.12117 0.00011 0.00000 -0.00753 -0.00677 3.11440 D15 1.11859 0.00022 0.00000 0.01549 0.01580 1.13438 D16 -3.00482 -0.00004 0.00000 -0.01302 -0.01355 -3.01836 D17 1.00090 0.00004 0.00000 0.00488 0.00542 1.00632 D18 -1.00169 0.00015 0.00000 0.02790 0.02799 -0.97370 D19 -0.97831 -0.00001 0.00000 0.01564 0.01536 -0.96295 D20 -3.11578 -0.00006 0.00000 0.01525 0.01528 -3.10050 D21 1.11763 -0.00007 0.00000 0.01240 0.01242 1.13005 D22 -3.11800 0.00010 0.00000 0.01297 0.01263 -3.10537 D23 1.02772 0.00005 0.00000 0.01258 0.01255 1.04027 D24 -1.02206 0.00004 0.00000 0.00973 0.00969 -1.01237 D25 1.10825 0.00006 0.00000 0.00903 0.00869 1.11693 D26 -1.02921 0.00001 0.00000 0.00864 0.00860 -1.02061 D27 -3.07899 -0.00000 0.00000 0.00580 0.00574 -3.07325 D28 0.82953 0.00002 0.00000 -0.01149 -0.01122 0.81832 D29 2.90267 -0.00003 0.00000 -0.00269 -0.00230 2.90037 D30 -1.32207 -0.00015 0.00000 0.00537 0.00570 -1.31637 D31 2.98301 0.00008 0.00000 -0.01158 -0.01161 2.97140 D32 -1.22704 0.00003 0.00000 -0.00278 -0.00270 -1.22974 D33 0.83141 -0.00008 0.00000 0.00529 0.00531 0.83671 D34 -1.27424 0.00005 0.00000 -0.01442 -0.01444 -1.28868 D35 0.79890 -0.00000 0.00000 -0.00562 -0.00552 0.79337 D36 2.85734 -0.00012 0.00000 0.00244 0.00248 2.85982 D37 -0.72663 -0.00003 0.00000 -0.01667 -0.01586 -0.74249 D38 3.06994 0.00011 0.00000 -0.06272 -0.06218 3.00776 D39 1.25596 -0.00008 0.00000 -0.03278 -0.03241 1.22355 D40 -2.80476 0.00004 0.00000 -0.02164 -0.02121 -2.82597 D41 0.99181 0.00018 0.00000 -0.06769 -0.06753 0.92428 D42 -0.82217 -0.00001 0.00000 -0.03775 -0.03776 -0.85993 D43 1.44765 0.00021 0.00000 -0.02263 -0.02219 1.42546 D44 -1.03896 0.00035 0.00000 -0.06868 -0.06851 -1.10748 D45 -2.85295 0.00017 0.00000 -0.03875 -0.03874 -2.89168 D46 -2.90468 -0.00000 0.00000 -0.00688 -0.00693 -2.91160 D47 -0.84232 -0.00005 0.00000 -0.00033 -0.00037 -0.84269 D48 1.27357 -0.00004 0.00000 -0.01158 -0.01161 1.26196 D49 1.20281 0.00008 0.00000 0.00027 0.00023 1.20304 D50 -3.01802 0.00003 0.00000 0.00682 0.00679 -3.01123 D51 -0.90213 0.00005 0.00000 -0.00443 -0.00446 -0.90659 D52 -0.83477 0.00005 0.00000 -0.00181 -0.00175 -0.83652 D53 1.22758 -0.00000 0.00000 0.00474 0.00481 1.23240 D54 -2.93971 0.00001 0.00000 -0.00651 -0.00643 -2.94614 D55 0.77371 0.00001 0.00000 0.03525 0.03547 0.80918 D56 3.05888 -0.00003 0.00000 0.02401 0.02455 3.08343 D57 -1.23691 -0.00003 0.00000 0.07967 0.07812 -1.15880 D58 -3.02404 0.00003 0.00000 0.07182 0.07254 -2.95150 D59 -0.73887 -0.00001 0.00000 0.06058 0.06162 -0.67725 D60 1.24852 -0.00002 0.00000 0.11624 0.11519 1.36371 D61 -1.15291 0.00005 0.00000 0.04203 0.04272 -1.11018 D62 1.13226 0.00001 0.00000 0.03079 0.03181 1.16407 D63 3.11965 0.00000 0.00000 0.08645 0.08537 -3.07816 D64 -0.75441 0.00012 0.00000 -0.01373 -0.01387 -0.76828 D65 1.32884 0.00016 0.00000 -0.01529 -0.01555 1.31329 D66 -2.88945 0.00000 0.00000 0.00112 0.00095 -2.88850 D67 3.03864 -0.00002 0.00000 -0.04837 -0.04831 2.99034 D68 -1.16129 0.00003 0.00000 -0.04993 -0.04999 -1.21128 D69 0.90360 -0.00013 0.00000 -0.03352 -0.03349 0.87011 D70 1.08513 0.00010 0.00000 -0.02498 -0.02475 1.06038 D71 -3.11480 0.00015 0.00000 -0.02654 -0.02643 -3.14123 D72 -1.04991 -0.00001 0.00000 -0.01013 -0.00993 -1.05984 D73 1.88975 0.00014 0.00000 0.27695 0.28496 2.17471 D74 -2.26695 0.00001 0.00000 0.24624 0.23416 -2.03280 D75 -0.17706 0.00021 0.00000 0.34712 0.35119 0.17413 D76 2.38107 -0.00018 0.00000 0.21687 0.21686 2.59794 D77 -1.78323 -0.00017 0.00000 0.21748 0.21745 -1.56578 D78 0.33265 0.00018 0.00000 0.22031 0.22035 0.55300 D79 1.04836 0.00020 0.00000 0.04999 0.04999 1.09835 D80 -3.12648 0.00017 0.00000 0.04411 0.04410 -3.08237 D81 -1.01429 0.00009 0.00000 0.04816 0.04815 -0.96614 D82 -3.05971 0.00006 0.00000 0.04262 0.04262 -3.01709 D83 -0.95136 0.00003 0.00000 0.03674 0.03674 -0.91463 D84 1.16082 -0.00005 0.00000 0.04078 0.04079 1.20160 D85 -1.13277 -0.00003 0.00000 0.03896 0.03896 -1.09380 D86 0.97558 -0.00006 0.00000 0.03307 0.03308 1.00866 D87 3.08777 -0.00014 0.00000 0.03712 0.03713 3.12489 Item Value Threshold Converged? Maximum Force 0.001187 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 1.396746 0.001800 NO RMS Displacement 0.296615 0.001200 NO Predicted change in Energy=-1.464566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189575 0.068970 -0.261957 2 1 0 -0.274276 0.019107 0.832285 3 6 0 1.283060 0.006076 -0.688651 4 1 0 1.762793 -0.902944 -0.301238 5 1 0 1.311278 -0.048154 -1.783191 6 6 0 2.049666 1.244860 -0.200874 7 6 0 1.408622 2.572291 -0.660750 8 6 0 -0.100414 2.589769 -0.430251 9 6 0 -0.821272 1.370023 -0.769146 10 1 0 -1.884699 1.456519 -0.515659 11 6 0 -0.795831 3.911236 -0.679932 12 1 0 -0.233104 4.745626 -0.252746 13 1 0 -0.890834 4.097609 -1.758334 14 1 0 -1.802442 3.911056 -0.255476 15 1 0 1.853010 3.389021 -0.080748 16 6 0 1.683777 2.861369 -2.161063 17 1 0 1.431930 3.896621 -2.416562 18 1 0 2.751080 2.720770 -2.368993 19 1 0 1.103626 2.196508 -2.809567 20 1 0 3.092048 1.213817 -0.545040 21 1 0 2.071481 1.246105 0.895043 22 1 0 -0.739877 -0.783720 -0.677937 23 1 0 -0.765643 1.206048 -1.957677 24 8 0 -0.582391 0.511651 -3.356001 25 6 0 -1.789542 0.531761 -4.005852 26 1 0 -1.667821 0.594440 -5.117374 27 6 0 -2.666979 -0.704579 -3.716067 28 1 0 -2.924765 -0.742456 -2.647847 29 1 0 -3.604802 -0.700147 -4.291375 30 1 0 -2.113148 -1.621890 -3.955153 31 1 0 -2.420903 1.424953 -3.757591 32 35 0 -0.172511 2.711038 2.017353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098647 0.000000 3 C 1.534496 2.176858 0.000000 4 H 2.181261 2.506931 1.098431 0.000000 5 H 2.140194 3.059283 1.096245 1.769383 0.000000 6 C 2.529950 2.823223 1.536293 2.169201 2.172747 7 C 2.996646 3.402947 2.569437 3.511687 2.852382 8 C 2.527984 2.869238 2.942149 3.960711 3.283589 9 C 1.532652 2.165355 2.508993 3.473141 2.754502 10 H 2.205244 2.544910 3.488325 4.349395 3.752992 11 C 3.912194 4.208026 4.424041 5.465006 4.618859 12 H 4.676868 4.849636 4.995208 5.991019 5.263811 13 H 4.354405 4.870896 4.755069 5.845545 4.694387 14 H 4.166894 4.320391 4.995682 5.990625 5.263507 15 H 3.902272 4.088434 3.484065 4.298572 3.873752 16 C 3.861806 4.568649 3.237479 4.199435 2.957511 17 H 4.682149 5.338657 4.259599 5.255464 3.997120 18 H 4.485432 5.167198 3.514000 4.287613 3.175395 19 H 3.562177 4.461252 3.054255 4.041388 2.476909 20 H 3.487099 3.828380 2.179839 2.511382 2.509329 21 H 2.799405 2.648025 2.160409 2.478868 3.070171 22 H 1.096791 1.772593 2.171674 2.533668 2.443333 23 H 2.121384 3.071508 2.692127 3.685733 2.432503 24 O 3.150140 4.228389 3.293975 4.102749 2.524499 25 C 4.097661 5.095726 4.552038 5.329318 3.858965 26 H 5.102588 6.137705 5.354200 6.099708 4.517160 27 C 4.320507 5.190015 5.027234 5.596721 4.471401 28 H 3.719159 4.440314 4.701546 5.244571 4.378783 29 H 5.337745 6.153180 6.113065 6.691292 5.557330 30 H 4.494312 5.384597 4.985433 5.375025 4.349800 31 H 4.363138 5.258457 5.015072 5.904980 4.471854 32 Br 3.489422 2.942997 4.093649 4.709791 4.925332 6 7 8 9 10 6 C 0.000000 7 C 1.544182 0.000000 8 C 2.546417 1.526639 0.000000 9 C 2.929315 2.535672 1.456800 0.000000 10 H 3.952609 3.480225 2.115472 1.096637 0.000000 11 C 3.928856 2.579294 1.514008 2.542905 2.690400 12 H 4.179605 2.754109 2.167218 3.465156 3.689866 13 H 4.382967 2.969644 2.159202 2.902250 3.083402 14 H 4.685117 3.502496 2.161769 2.771895 2.469658 15 H 2.156509 1.095870 2.139350 3.420823 4.230151 16 C 2.566967 1.552487 2.500563 3.230606 4.173125 17 H 3.510372 2.199379 2.828670 3.764917 4.535148 18 H 2.714965 2.177689 3.450638 4.140740 5.150109 19 H 2.933583 2.202646 2.695461 2.924317 3.839230 20 H 1.098169 2.166279 3.478251 3.922844 4.982748 21 H 1.096134 2.149103 2.877319 3.339597 4.205439 22 H 3.481993 3.984865 3.442482 2.157209 2.521036 23 H 3.318709 2.876816 2.165697 1.201078 1.842400 24 O 4.173745 3.933796 3.620896 2.735998 3.264403 25 C 5.452146 5.057838 4.457968 3.480876 3.611881 26 H 6.197962 5.765231 5.329843 4.497250 4.686790 27 C 6.197067 6.056679 5.313809 4.049067 3.940167 28 H 5.889148 5.806405 4.898817 3.523742 3.234726 29 H 7.244878 7.001765 6.165433 4.943656 4.676109 30 H 6.296181 6.391175 5.849283 4.557535 4.621571 31 H 5.715650 5.056884 4.220504 3.390079 3.286128 32 Br 3.465296 3.113112 2.451666 3.159714 3.304777 11 12 13 14 15 11 C 0.000000 12 H 1.093324 0.000000 13 H 1.098505 1.766163 0.000000 14 H 1.092442 1.777453 1.767602 0.000000 15 H 2.765518 2.494360 3.293186 3.696672 0.000000 16 C 3.073178 3.296442 2.884285 4.109358 2.152851 17 H 2.824716 2.859239 2.422580 3.889945 2.427137 18 H 4.104963 4.181375 3.941083 5.159293 2.547382 19 H 3.329200 3.849959 2.949093 4.231819 3.070849 20 H 4.733906 4.859604 5.064750 5.595979 2.546035 21 H 4.219591 4.344558 4.893547 4.840758 2.364738 22 H 4.695289 5.568776 5.001741 4.832022 4.948884 23 H 2.991920 3.964719 2.901126 3.359986 3.891732 24 O 4.331752 5.261059 3.937864 4.760014 4.993768 25 C 4.844590 5.853628 4.309789 5.048279 6.069478 26 H 5.608243 6.554034 4.915185 5.886944 6.750817 27 C 5.833100 6.900947 5.481643 5.833283 7.099535 28 H 5.482872 6.565103 5.324879 5.351468 6.818081 29 H 6.495974 7.572008 6.066331 6.387501 8.014885 30 H 6.563374 7.601819 6.247618 6.663155 7.473329 31 H 4.277200 5.300686 3.671679 4.339125 5.970181 32 Br 3.017341 3.049028 4.085876 3.043431 2.994064 16 17 18 19 20 16 C 0.000000 17 H 1.095652 0.000000 18 H 1.096422 1.767780 0.000000 19 H 1.095067 1.775562 1.784114 0.000000 20 H 2.703551 3.668245 2.390390 3.169792 0.000000 21 H 3.478387 4.289638 3.645602 3.945142 1.765344 22 H 4.621735 5.444737 5.227609 4.101720 4.323362 23 H 2.963294 3.504153 3.851092 2.280547 4.108210 24 O 3.476287 4.049452 4.119032 2.445401 4.679321 25 C 4.571025 4.921993 5.299842 3.545829 6.022653 26 H 5.011182 5.273257 5.621527 3.946329 6.629194 27 C 5.836360 6.297683 6.550037 4.843089 6.848507 28 H 5.870534 6.368306 6.654841 4.989148 6.667146 29 H 6.722476 7.072049 7.469636 5.723256 7.908608 30 H 6.142883 6.737122 6.710836 5.122516 6.838433 31 H 4.632557 4.769887 5.509697 3.730462 6.384175 32 Br 4.574665 4.862041 5.271386 5.019205 4.411901 21 22 23 24 25 21 H 0.000000 22 H 3.807649 0.000000 23 H 4.023542 2.365920 0.000000 24 O 5.064962 2.979063 1.571966 0.000000 25 C 6.279854 3.729250 2.387060 1.371103 0.000000 26 H 7.110289 4.740148 3.342405 2.070615 1.119922 27 C 6.893512 3.598641 3.218308 2.440157 1.543505 28 H 6.439636 2.942105 2.989115 2.749724 2.180949 29 H 7.931394 4.612127 4.140114 3.387970 2.212304 30 H 7.018612 3.650829 3.715227 2.693362 2.178418 31 H 6.469969 4.145884 2.455095 2.091774 1.121625 32 Br 2.905359 4.449699 4.291581 5.820501 6.606288 26 27 28 29 30 26 H 0.000000 27 C 2.156253 0.000000 28 H 3.076648 1.099538 0.000000 29 H 2.471867 1.100232 1.779164 0.000000 30 H 2.541888 1.097885 1.772337 1.785410 0.000000 31 H 1.762355 2.144105 2.486578 2.490501 3.068713 32 Br 7.590801 7.124669 6.423831 7.950902 7.629624 31 32 31 H 0.000000 32 Br 6.329238 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.485471 -0.328815 -1.590058 2 1 0 0.404178 -0.788253 -2.042237 3 6 0 -0.479104 1.188661 -1.817882 4 1 0 -0.421724 1.421793 -2.889752 5 1 0 -1.430503 1.585975 -1.445410 6 6 0 0.694971 1.849963 -1.080030 7 6 0 0.717718 1.528799 0.430213 8 6 0 0.513744 0.040552 0.702504 9 6 0 -0.512316 -0.627385 -0.087008 10 1 0 -0.545355 -1.700711 0.135462 11 6 0 0.698672 -0.404160 2.137862 12 1 0 1.586295 0.050745 2.585683 13 1 0 -0.165520 -0.105792 2.746846 14 1 0 0.788591 -1.490929 2.203261 15 1 0 1.695995 1.819004 0.829819 16 6 0 -0.361057 2.327372 1.210430 17 1 0 -0.188019 2.273405 2.290985 18 1 0 -0.312065 3.383781 0.921049 19 1 0 -1.367207 1.947525 1.004152 20 1 0 0.669464 2.939775 -1.212827 21 1 0 1.637577 1.494151 -1.511771 22 1 0 -1.368279 -0.777610 -2.061422 23 1 0 -1.585290 -0.182107 0.218020 24 8 0 -3.038336 0.406491 0.102747 25 6 0 -3.911403 -0.497011 0.651711 26 1 0 -4.800100 0.004128 1.113558 27 6 0 -4.450199 -1.528701 -0.362055 28 1 0 -3.624327 -2.139922 -0.753625 29 1 0 -5.193618 -2.207446 0.081954 30 1 0 -4.911599 -1.011922 -1.213760 31 1 0 -3.473865 -1.091601 1.496143 32 35 0 2.638821 -0.856331 -0.128349 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9474013 0.3392289 0.3225563 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1077.7434540441 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.986479 0.163824 -0.004574 -0.000717 Ang= 18.87 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= 14546412. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2195. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1576 766. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2195. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1896 93. Error on total polarization charges = 0.01189 SCF Done: E(RB3LYP) = -3040.12724353 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19766036D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262581. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.94D+02 1.65D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 5.17D+01 1.36D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 9.69D-01 1.19D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.91D-03 6.69D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.72D-06 3.12D-04. 52 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.82D-09 5.20D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.85D-12 1.22D-07. 1 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.33D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 536 with 99 vectors. Isotropic polarizability for W= 0.000000 210.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231764 -0.000110215 0.000527116 2 1 0.000203016 0.000157647 0.000322163 3 6 0.000205554 0.000254575 0.000044117 4 1 0.000040153 -0.000012759 0.000268137 5 1 0.000043860 -0.000842387 0.000205561 6 6 -0.000284207 0.000025903 0.000197655 7 6 0.000214602 -0.000088269 0.000074930 8 6 0.000384674 0.000510397 -0.001427484 9 6 -0.001485657 0.000460075 0.000229142 10 1 -0.000228379 -0.001111818 -0.000182384 11 6 -0.000217785 0.000384828 0.000653743 12 1 -0.000170685 -0.000078337 0.000362857 13 1 0.000691315 -0.002333319 -0.000959334 14 1 -0.000158329 -0.000004152 0.000036653 15 1 -0.000019967 0.000149304 -0.000109492 16 6 -0.000423823 0.000061335 -0.000262910 17 1 -0.000102471 -0.000091064 0.000006973 18 1 0.000079281 -0.000048259 0.000040551 19 1 0.000247856 -0.000562109 -0.000682526 20 1 0.000010207 0.000067244 -0.000058204 21 1 0.000052579 -0.000243319 0.000142651 22 1 0.000442060 0.000861903 -0.000189649 23 1 0.000959220 -0.000835622 0.001479760 24 8 -0.000643050 0.003238659 0.000689073 25 6 -0.000108312 0.000635421 -0.000508727 26 1 -0.000400086 -0.000401158 -0.000293266 27 6 -0.000082119 0.000173421 0.000980465 28 1 0.000178304 -0.000448484 -0.000988080 29 1 0.000114389 -0.000223792 -0.000363819 30 1 -0.000439621 -0.000156141 -0.000322478 31 1 0.000371796 0.000347032 -0.000101904 32 35 0.000293858 0.000263458 0.000188709 ------------------------------------------------------------------- Cartesian Forces: Max 0.003238659 RMS 0.000622526 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009121993 RMS 0.001212312 Search for a saddle point. Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09736 -0.01671 -0.00129 0.00256 0.00272 Eigenvalues --- 0.00333 0.00509 0.00601 0.00799 0.00879 Eigenvalues --- 0.01301 0.01704 0.02025 0.02894 0.03536 Eigenvalues --- 0.03886 0.03986 0.04019 0.04175 0.04308 Eigenvalues --- 0.04370 0.04456 0.04473 0.04515 0.04715 Eigenvalues --- 0.04735 0.04881 0.04973 0.05103 0.05404 Eigenvalues --- 0.05511 0.05606 0.05967 0.06101 0.06276 Eigenvalues --- 0.06535 0.07061 0.07221 0.07474 0.07706 Eigenvalues --- 0.08025 0.09400 0.10389 0.10565 0.11670 Eigenvalues --- 0.11793 0.11985 0.12402 0.12490 0.12694 Eigenvalues --- 0.14132 0.14556 0.15147 0.15767 0.16207 Eigenvalues --- 0.16676 0.17937 0.19026 0.20118 0.21064 Eigenvalues --- 0.21935 0.24234 0.24815 0.25430 0.25602 Eigenvalues --- 0.26588 0.27119 0.27476 0.27725 0.29598 Eigenvalues --- 0.30378 0.32669 0.32797 0.32828 0.32900 Eigenvalues --- 0.33058 0.33274 0.33281 0.33376 0.33629 Eigenvalues --- 0.33689 0.33750 0.33853 0.33936 0.33989 Eigenvalues --- 0.34446 0.34461 0.34764 0.35120 0.41246 Eigenvectors required to have negative eigenvalues: A49 A63 D73 D74 D75 1 -0.61404 -0.35540 -0.33815 -0.28074 -0.21324 A51 D77 A62 R25 A56 1 -0.21212 0.17955 0.16774 -0.13048 -0.12302 RFO step: Lambda0=5.049511836D-04 Lambda=-1.67497586D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.08659225 RMS(Int)= 0.00570351 Iteration 2 RMS(Cart)= 0.00860531 RMS(Int)= 0.00022115 Iteration 3 RMS(Cart)= 0.00007393 RMS(Int)= 0.00021952 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07614 0.00030 0.00000 0.00103 0.00103 2.07717 R2 2.89978 0.00012 0.00000 -0.00049 -0.00055 2.89923 R3 2.89629 0.00039 0.00000 -0.00294 -0.00300 2.89329 R4 2.07263 -0.00082 0.00000 0.00017 0.00017 2.07280 R5 2.07573 0.00012 0.00000 -0.00016 -0.00016 2.07557 R6 2.07160 -0.00004 0.00000 0.00073 0.00073 2.07233 R7 2.90317 -0.00047 0.00000 -0.00050 -0.00037 2.90280 R8 2.91808 0.00018 0.00000 -0.00028 -0.00020 2.91788 R9 2.07524 0.00003 0.00000 0.00014 0.00014 2.07538 R10 2.07139 0.00014 0.00000 -0.00017 -0.00017 2.07122 R11 2.88493 0.00013 0.00000 -0.00298 -0.00294 2.88199 R12 2.07089 0.00005 0.00000 -0.00032 -0.00032 2.07058 R13 2.93377 0.00071 0.00000 0.00174 0.00174 2.93551 R14 2.75295 -0.00135 0.00000 -0.03693 -0.03704 2.71591 R15 2.86106 -0.00186 0.00000 -0.00530 -0.00530 2.85576 R16 4.63298 0.00019 0.00000 0.17181 0.17181 4.80479 R17 2.07234 0.00009 0.00000 -0.00067 -0.00067 2.07168 R18 2.26971 -0.00100 0.00000 0.06986 0.06989 2.33960 R19 2.06608 -0.00001 0.00000 -0.00022 -0.00022 2.06586 R20 2.07587 0.00048 0.00000 0.00086 0.00086 2.07673 R21 2.06442 0.00016 0.00000 0.00021 0.00021 2.06463 R22 2.07048 -0.00006 0.00000 0.00018 0.00018 2.07066 R23 2.07194 0.00007 0.00000 0.00024 0.00024 2.07218 R24 2.06938 0.00061 0.00000 -0.00056 -0.00056 2.06882 R25 2.97059 -0.00068 0.00000 -0.21243 -0.21245 2.75814 R26 2.59101 0.00108 0.00000 0.01462 0.01462 2.60563 R27 2.11635 0.00023 0.00000 -0.00786 -0.00786 2.10849 R28 2.91680 0.00052 0.00000 -0.00505 -0.00505 2.91175 R29 2.11956 0.00005 0.00000 -0.00787 -0.00787 2.11169 R30 2.07782 -0.00099 0.00000 -0.00156 -0.00156 2.07626 R31 2.07914 0.00009 0.00000 -0.00100 -0.00100 2.07814 R32 2.07470 -0.00002 0.00000 -0.00115 -0.00115 2.07355 A1 1.92739 0.00012 0.00000 -0.00298 -0.00296 1.92443 A2 1.91383 -0.00060 0.00000 -0.00811 -0.00803 1.90580 A3 1.87946 0.00033 0.00000 0.00113 0.00110 1.88055 A4 1.91593 0.00072 0.00000 0.00648 0.00625 1.92218 A5 1.92217 -0.00064 0.00000 0.00169 0.00178 1.92395 A6 1.90462 0.00004 0.00000 0.00165 0.00170 1.90631 A7 1.93369 -0.00005 0.00000 -0.00021 -0.00017 1.93352 A8 1.88007 -0.00018 0.00000 0.00506 0.00506 1.88513 A9 1.93643 0.00036 0.00000 -0.00510 -0.00517 1.93126 A10 1.87546 -0.00006 0.00000 -0.00350 -0.00352 1.87194 A11 1.91493 0.00011 0.00000 0.00208 0.00210 1.91703 A12 1.92203 -0.00020 0.00000 0.00179 0.00182 1.92385 A13 1.97301 -0.00055 0.00000 -0.00018 -0.00020 1.97281 A14 1.92981 -0.00002 0.00000 0.00144 0.00141 1.93121 A15 1.90529 0.00024 0.00000 -0.00292 -0.00288 1.90241 A16 1.90182 0.00027 0.00000 0.00131 0.00134 1.90316 A17 1.88078 0.00018 0.00000 -0.00106 -0.00108 1.87969 A18 1.86971 -0.00008 0.00000 0.00143 0.00143 1.87114 A19 1.95544 -0.00032 0.00000 0.00031 0.00030 1.95574 A20 1.89094 0.00006 0.00000 -0.00074 -0.00068 1.89027 A21 1.95443 -0.00009 0.00000 0.00250 0.00242 1.95686 A22 1.88851 -0.00025 0.00000 -0.00064 -0.00067 1.88783 A23 1.89544 0.00047 0.00000 0.00154 0.00159 1.89702 A24 1.87636 0.00012 0.00000 -0.00324 -0.00325 1.87311 A25 2.03131 0.00085 0.00000 0.01132 0.01095 2.04226 A26 2.02541 0.00140 0.00000 0.00241 0.00220 2.02762 A27 1.75216 -0.00099 0.00000 -0.01843 -0.01834 1.73382 A28 2.05460 -0.00266 0.00000 0.00634 0.00628 2.06089 A29 1.83290 0.00106 0.00000 -0.00132 -0.00123 1.83166 A30 1.67897 0.00061 0.00000 -0.01407 -0.01411 1.66486 A31 2.01510 -0.00082 0.00000 0.01152 0.01171 2.02681 A32 1.97158 -0.00119 0.00000 0.00008 0.00017 1.97175 A33 1.76449 0.00457 0.00000 0.00055 0.00089 1.76538 A34 1.93909 0.00234 0.00000 0.01547 0.01468 1.95377 A35 1.89820 -0.00501 0.00000 -0.01963 -0.01982 1.87838 A36 1.85919 -0.00001 0.00000 -0.01368 -0.01368 1.84551 A37 1.94472 0.00064 0.00000 0.00222 0.00222 1.94693 A38 1.92805 -0.00375 0.00000 -0.00975 -0.00975 1.91830 A39 1.93801 0.00053 0.00000 0.00194 0.00194 1.93995 A40 1.87403 0.00163 0.00000 0.00373 0.00374 1.87776 A41 1.89924 -0.00017 0.00000 -0.00003 -0.00004 1.89920 A42 1.87734 0.00121 0.00000 0.00204 0.00203 1.87938 A43 1.93966 -0.00005 0.00000 -0.00142 -0.00142 1.93824 A44 1.90913 -0.00026 0.00000 -0.00064 -0.00064 1.90849 A45 1.94481 0.00061 0.00000 0.00294 0.00294 1.94775 A46 1.87622 0.00010 0.00000 -0.00005 -0.00005 1.87617 A47 1.88999 -0.00009 0.00000 -0.00262 -0.00262 1.88737 A48 1.90239 -0.00033 0.00000 0.00173 0.00172 1.90411 A49 1.88861 0.00312 0.00000 -0.00507 -0.00507 1.88354 A50 1.95577 0.00011 0.00000 -0.00844 -0.00845 1.94732 A51 1.98205 0.00130 0.00000 -0.00294 -0.00293 1.97912 A52 1.98489 -0.00083 0.00000 -0.01015 -0.01014 1.97475 A53 1.86811 -0.00142 0.00000 0.00430 0.00426 1.87237 A54 1.80934 0.00009 0.00000 0.00680 0.00670 1.81604 A55 1.85076 0.00061 0.00000 0.01283 0.01280 1.86356 A56 1.92119 0.00071 0.00000 0.00521 0.00521 1.92640 A57 1.96401 -0.00023 0.00000 -0.00431 -0.00432 1.95969 A58 1.91942 0.00031 0.00000 -0.00023 -0.00024 1.91918 A59 1.88420 -0.00007 0.00000 0.00145 0.00145 1.88566 A60 1.87659 -0.00033 0.00000 0.00064 0.00064 1.87723 A61 1.89598 -0.00041 0.00000 -0.00261 -0.00262 1.89336 A62 2.91392 0.00406 0.00000 0.06070 0.06129 2.97521 A63 2.89893 0.00912 0.00000 0.04451 0.04475 2.94367 D1 0.99218 -0.00008 0.00000 -0.00415 -0.00412 0.98806 D2 3.03892 -0.00029 0.00000 -0.00549 -0.00545 3.03346 D3 -1.13935 -0.00043 0.00000 -0.00314 -0.00312 -1.14247 D4 3.10439 -0.00027 0.00000 -0.01195 -0.01198 3.09241 D5 -1.13206 -0.00048 0.00000 -0.01329 -0.01331 -1.14538 D6 0.97286 -0.00062 0.00000 -0.01094 -0.01098 0.96188 D7 -1.08136 -0.00016 0.00000 -0.00474 -0.00474 -1.08610 D8 0.96538 -0.00037 0.00000 -0.00608 -0.00608 0.95930 D9 3.07030 -0.00051 0.00000 -0.00373 -0.00374 3.06656 D10 1.21007 0.00140 0.00000 0.01813 0.01804 1.22811 D11 -1.04843 -0.00008 0.00000 -0.01523 -0.01507 -1.06350 D12 -3.02845 -0.00210 0.00000 0.00025 0.00018 -3.02827 D13 -0.91028 0.00116 0.00000 0.02288 0.02288 -0.88740 D14 3.11440 -0.00031 0.00000 -0.01049 -0.01023 3.10417 D15 1.13438 -0.00233 0.00000 0.00500 0.00502 1.13940 D16 -3.01836 0.00148 0.00000 0.01576 0.01571 -3.00265 D17 1.00632 0.00001 0.00000 -0.01760 -0.01740 0.98892 D18 -0.97370 -0.00201 0.00000 -0.00211 -0.00216 -0.97585 D19 -0.96295 0.00025 0.00000 -0.00035 -0.00031 -0.96327 D20 -3.10050 0.00031 0.00000 -0.00300 -0.00296 -3.10346 D21 1.13005 0.00028 0.00000 -0.00383 -0.00379 1.12625 D22 -3.10537 0.00000 0.00000 0.00192 0.00194 -3.10344 D23 1.04027 0.00006 0.00000 -0.00073 -0.00071 1.03955 D24 -1.01237 0.00003 0.00000 -0.00155 -0.00154 -1.01391 D25 1.11693 0.00013 0.00000 0.00387 0.00387 1.12080 D26 -1.02061 0.00019 0.00000 0.00122 0.00122 -1.01939 D27 -3.07325 0.00016 0.00000 0.00039 0.00039 -3.07286 D28 0.81832 0.00055 0.00000 -0.00407 -0.00401 0.81431 D29 2.90037 0.00009 0.00000 -0.00516 -0.00510 2.89527 D30 -1.31637 0.00023 0.00000 -0.00814 -0.00809 -1.32446 D31 2.97140 0.00034 0.00000 -0.00137 -0.00134 2.97006 D32 -1.22974 -0.00012 0.00000 -0.00246 -0.00243 -1.23217 D33 0.83671 0.00002 0.00000 -0.00544 -0.00542 0.83129 D34 -1.28868 0.00047 0.00000 0.00044 0.00046 -1.28821 D35 0.79337 0.00001 0.00000 -0.00065 -0.00063 0.79275 D36 2.85982 0.00015 0.00000 -0.00363 -0.00362 2.85621 D37 -0.74249 -0.00133 0.00000 0.01926 0.01943 -0.72306 D38 3.00776 0.00026 0.00000 -0.01447 -0.01440 2.99336 D39 1.22355 -0.00032 0.00000 0.01097 0.01101 1.23456 D40 -2.82597 -0.00105 0.00000 0.02040 0.02052 -2.80545 D41 0.92428 0.00054 0.00000 -0.01333 -0.01331 0.91098 D42 -0.85993 -0.00005 0.00000 0.01211 0.01210 -0.84783 D43 1.42546 -0.00132 0.00000 0.02377 0.02388 1.44934 D44 -1.10748 0.00027 0.00000 -0.00996 -0.00995 -1.11742 D45 -2.89168 -0.00031 0.00000 0.01548 0.01546 -2.87623 D46 -2.91160 -0.00010 0.00000 0.00180 0.00179 -2.90982 D47 -0.84269 -0.00018 0.00000 0.00048 0.00046 -0.84223 D48 1.26196 -0.00037 0.00000 0.00410 0.00408 1.26604 D49 1.20304 0.00002 0.00000 -0.00140 -0.00140 1.20164 D50 -3.01123 -0.00005 0.00000 -0.00273 -0.00273 -3.01396 D51 -0.90659 -0.00024 0.00000 0.00090 0.00090 -0.90569 D52 -0.83652 0.00000 0.00000 0.00029 0.00031 -0.83621 D53 1.23240 -0.00007 0.00000 -0.00103 -0.00102 1.23138 D54 -2.94614 -0.00026 0.00000 0.00259 0.00260 -2.94354 D55 0.80918 0.00002 0.00000 -0.02993 -0.03003 0.77915 D56 3.08343 -0.00021 0.00000 -0.00462 -0.00428 3.07915 D57 -1.15880 -0.00190 0.00000 -0.02423 -0.02457 -1.18337 D58 -2.95150 -0.00013 0.00000 0.00302 0.00305 -2.94845 D59 -0.67725 -0.00035 0.00000 0.02834 0.02880 -0.64845 D60 1.36371 -0.00204 0.00000 0.00872 0.00851 1.37221 D61 -1.11018 0.00014 0.00000 -0.01209 -0.01211 -1.12229 D62 1.16407 -0.00008 0.00000 0.01322 0.01364 1.17772 D63 -3.07816 -0.00177 0.00000 -0.00639 -0.00665 -3.08481 D64 -0.76828 0.00026 0.00000 0.01954 0.01948 -0.74880 D65 1.31329 0.00024 0.00000 0.01924 0.01917 1.33246 D66 -2.88850 -0.00034 0.00000 0.01670 0.01663 -2.87187 D67 2.99034 0.00058 0.00000 -0.01641 -0.01638 2.97396 D68 -1.21128 0.00057 0.00000 -0.01672 -0.01668 -1.22796 D69 0.87011 -0.00001 0.00000 -0.01926 -0.01922 0.85089 D70 1.06038 -0.00020 0.00000 -0.00838 -0.00835 1.05204 D71 -3.14123 -0.00021 0.00000 -0.00868 -0.00866 3.13330 D72 -1.05984 -0.00080 0.00000 -0.01122 -0.01120 -1.07104 D73 2.17471 0.00103 0.00000 -0.04144 -0.04108 2.13364 D74 -2.03280 0.00282 0.00000 -0.01159 -0.01350 -2.04629 D75 0.17413 -0.00133 0.00000 -0.05523 -0.05368 0.12045 D76 2.59794 -0.00032 0.00000 -0.10749 -0.10748 2.49045 D77 -1.56578 -0.00114 0.00000 -0.11041 -0.11040 -1.67618 D78 0.55300 0.00005 0.00000 -0.10340 -0.10342 0.44958 D79 1.09835 0.00003 0.00000 -0.00564 -0.00563 1.09271 D80 -3.08237 0.00028 0.00000 -0.00305 -0.00306 -3.08543 D81 -0.96614 -0.00018 0.00000 -0.00946 -0.00946 -0.97560 D82 -3.01709 0.00000 0.00000 -0.01523 -0.01526 -3.03235 D83 -0.91463 0.00025 0.00000 -0.01265 -0.01268 -0.92730 D84 1.20160 -0.00021 0.00000 -0.01906 -0.01908 1.18252 D85 -1.09380 -0.00023 0.00000 -0.00023 -0.00020 -1.09400 D86 1.00866 0.00002 0.00000 0.00236 0.00238 1.01104 D87 3.12489 -0.00044 0.00000 -0.00405 -0.00402 3.12087 Item Value Threshold Converged? Maximum Force 0.009122 0.000450 NO RMS Force 0.001212 0.000300 NO Maximum Displacement 0.479791 0.001800 NO RMS Displacement 0.089480 0.001200 NO Predicted change in Energy=-1.865710D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189229 0.070837 -0.240598 2 1 0 -0.283185 0.044066 0.854243 3 6 0 1.287566 -0.006193 -0.649166 4 1 0 1.760379 -0.906376 -0.233864 5 1 0 1.333209 -0.089377 -1.741682 6 6 0 2.045576 1.244618 -0.179605 7 6 0 1.408921 2.559781 -0.678787 8 6 0 -0.102379 2.577870 -0.475017 9 6 0 -0.815129 1.364749 -0.768044 10 1 0 -1.882707 1.450091 -0.533880 11 6 0 -0.795720 3.893190 -0.745102 12 1 0 -0.234185 4.735359 -0.332145 13 1 0 -0.885562 4.053336 -1.828610 14 1 0 -1.803735 3.901282 -0.323778 15 1 0 1.840533 3.389434 -0.107867 16 6 0 1.712133 2.823772 -2.179267 17 1 0 1.461719 3.853963 -2.456134 18 1 0 2.784078 2.684211 -2.363325 19 1 0 1.146209 2.148944 -2.829544 20 1 0 3.093649 1.207520 -0.505649 21 1 0 2.047576 1.270282 0.916135 22 1 0 -0.739865 -0.787526 -0.644527 23 1 0 -0.753202 1.179607 -1.990619 24 8 0 -0.625168 0.605785 -3.326508 25 6 0 -1.873017 0.613756 -3.913025 26 1 0 -1.812669 0.845717 -5.002739 27 6 0 -2.624465 -0.723874 -3.770772 28 1 0 -2.811147 -0.946954 -2.711268 29 1 0 -3.592331 -0.715982 -4.292809 30 1 0 -2.015846 -1.540662 -4.178766 31 1 0 -2.545678 1.406658 -3.503697 32 35 0 -0.174786 2.785469 2.058043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099191 0.000000 3 C 1.534205 2.174862 0.000000 4 H 2.180817 2.502693 1.098344 0.000000 5 H 2.144002 3.060942 1.096629 1.767336 0.000000 6 C 2.525042 2.816611 1.536097 2.170498 2.174189 7 C 2.990140 3.397385 2.569012 3.512225 2.855436 8 C 2.519466 2.867017 2.939329 3.958282 3.283225 9 C 1.531064 2.158468 2.512954 3.475140 2.770886 10 H 2.203684 2.542098 3.490657 4.349141 3.764422 11 C 3.902914 4.199566 4.422044 5.461762 4.624539 12 H 4.665637 4.839230 4.989844 5.984741 5.265131 13 H 4.343611 4.861564 4.753245 5.843198 4.700274 14 H 4.157626 4.310211 4.993032 5.985363 5.270316 15 H 3.892381 4.077661 3.482679 4.298405 3.876707 16 C 3.866816 4.572772 3.245021 4.207247 2.970101 17 H 4.684685 5.340281 4.265708 5.261988 4.009600 18 H 4.491798 5.170223 3.523657 4.298242 3.191277 19 H 3.578347 4.477049 3.068981 4.055828 2.495695 20 H 3.484191 3.821772 2.180741 2.513968 2.511746 21 H 2.789264 2.634366 2.158048 2.478472 3.069689 22 H 1.096880 1.773813 2.172782 2.536531 2.447202 23 H 2.147093 3.098969 2.714839 3.708855 2.454670 24 O 3.162128 4.232158 3.346823 4.188307 2.613459 25 C 4.076349 5.057564 4.585455 5.389675 3.935608 26 H 5.090578 6.106243 5.412098 6.211173 4.626602 27 C 4.361659 5.240428 5.056033 5.636478 4.492547 28 H 3.743602 4.481693 4.683667 5.199810 4.341799 29 H 5.349823 6.166057 6.131340 6.720326 5.582278 30 H 4.630618 5.553796 5.072001 5.497676 4.388824 31 H 4.240883 5.095799 4.983799 5.880822 4.515372 32 Br 3.557132 2.996027 4.154616 4.756829 4.997671 6 7 8 9 10 6 C 0.000000 7 C 1.544073 0.000000 8 C 2.545297 1.525083 0.000000 9 C 2.923067 2.526354 1.437199 0.000000 10 H 3.949574 3.476669 2.108298 1.096285 0.000000 11 C 3.925262 2.577367 1.511203 2.528620 2.682329 12 H 4.172031 2.748290 2.166228 3.447973 3.681210 13 H 4.381744 2.969420 2.150021 2.891066 3.073680 14 H 4.679299 3.499545 2.160764 2.758390 2.461446 15 H 2.155788 1.095702 2.137368 3.404074 4.219603 16 C 2.569739 1.553405 2.501477 3.241504 4.185352 17 H 3.511717 2.199241 2.828364 3.772250 4.545201 18 H 2.717801 2.178120 3.450891 4.152130 5.162248 19 H 2.940891 2.205348 2.699398 2.951540 3.864298 20 H 1.098243 2.167231 3.477555 3.920728 4.982344 21 H 1.096042 2.148130 2.875308 3.322719 4.193090 22 H 3.479144 3.977803 3.429433 2.157130 2.515007 23 H 3.334240 2.881069 2.162350 1.238063 1.863071 24 O 4.176599 3.868597 3.506199 2.675416 3.176953 25 C 5.449017 5.001842 4.337373 3.402062 3.481116 26 H 6.189329 5.658023 5.140595 4.381452 4.510086 27 C 6.211338 6.050700 5.303248 4.080738 3.969106 28 H 5.899158 5.851251 4.976206 3.619969 3.368804 29 H 7.249027 6.986008 6.132272 4.946339 4.663071 30 H 6.343991 6.386902 5.860155 4.638552 4.716728 31 H 5.670578 4.994864 4.063785 3.237338 3.043227 32 Br 3.508746 3.170064 2.542584 3.227267 3.379097 11 12 13 14 15 11 C 0.000000 12 H 1.093208 0.000000 13 H 1.098958 1.768857 0.000000 14 H 1.092554 1.777426 1.769374 0.000000 15 H 2.758562 2.483197 3.291400 3.686366 0.000000 16 C 3.080553 3.294567 2.895307 4.118882 2.151082 17 H 2.832878 2.857319 2.437880 3.900304 2.423560 18 H 4.110381 4.176459 3.953059 5.166143 2.544544 19 H 3.340416 3.851237 2.959167 4.248731 3.070574 20 H 4.732584 4.852857 5.067840 5.592298 2.547405 21 H 4.209951 4.332597 4.886953 4.826193 2.362679 22 H 4.682130 5.554778 4.985702 4.818674 4.938972 23 H 2.986077 3.957687 2.881333 3.359984 3.893012 24 O 4.183274 5.115902 3.767905 4.611475 4.918132 25 C 4.685189 5.700534 4.141324 4.867784 5.997838 26 H 5.333738 6.279759 4.606891 5.588313 6.616355 27 C 5.815176 6.880467 5.442197 5.826443 7.090302 28 H 5.599531 6.677547 5.430457 5.497306 6.871686 29 H 6.453815 7.528687 6.012094 6.345976 7.992758 30 H 6.542592 7.573589 6.172000 6.672382 7.466573 31 H 4.105490 5.146066 3.544969 4.109198 5.890832 32 Br 3.077373 3.085223 4.149550 3.093798 3.019512 16 17 18 19 20 16 C 0.000000 17 H 1.095745 0.000000 18 H 1.096550 1.767928 0.000000 19 H 1.094771 1.773717 1.785073 0.000000 20 H 2.705892 3.670320 2.393200 3.174789 0.000000 21 H 3.479564 4.288454 3.646435 3.951534 1.766261 22 H 4.627007 5.447230 5.236926 4.117576 4.323809 23 H 2.969300 3.503535 3.862006 2.291543 4.123612 24 O 3.420322 3.957690 4.107375 2.401268 4.706265 25 C 4.554491 4.872570 5.326996 3.556186 6.052316 26 H 4.930408 5.124096 5.610405 3.895656 6.665334 27 C 5.824497 6.275489 6.545860 4.832905 6.862080 28 H 5.912821 6.432051 6.679293 5.025857 6.661315 29 H 6.718203 7.056996 7.479493 5.727365 7.921159 30 H 6.078166 6.645517 6.647153 5.043033 6.866675 31 H 4.678812 4.811021 5.598115 3.825638 6.389832 32 Br 4.638612 4.919108 5.321055 5.102813 4.443546 21 22 23 24 25 21 H 0.000000 22 H 3.800009 0.000000 23 H 4.037548 2.383643 0.000000 24 O 5.058175 3.024482 1.459543 0.000000 25 C 6.254827 3.732385 2.295609 1.378837 0.000000 26 H 7.079182 4.776233 3.210424 2.068206 1.115762 27 C 6.911709 3.650914 3.208397 2.441834 1.540832 28 H 6.456111 2.930365 3.045773 2.751004 2.181770 29 H 7.930126 4.631591 4.117523 3.388932 2.206463 30 H 7.097240 3.832256 3.712428 2.695842 2.175439 31 H 6.375853 4.031160 2.356678 2.088337 1.117460 32 Br 2.922095 4.515473 4.393748 5.826428 6.576776 26 27 28 29 30 26 H 0.000000 27 C 2.154152 0.000000 28 H 3.075950 1.098711 0.000000 29 H 2.471862 1.099704 1.779008 0.000000 30 H 2.532789 1.097278 1.771594 1.782809 0.000000 31 H 1.760422 2.148652 2.497580 2.494751 3.069713 32 Br 7.503329 7.231287 6.605127 8.017051 7.810423 31 32 31 H 0.000000 32 Br 6.201226 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484752 -0.231131 -1.632578 2 1 0 0.414003 -0.669132 -2.089323 3 6 0 -0.469399 1.295165 -1.787395 4 1 0 -0.385449 1.578766 -2.845167 5 1 0 -1.427919 1.682702 -1.421815 6 6 0 0.690790 1.909038 -0.989449 7 6 0 0.674718 1.511783 0.502561 8 6 0 0.448856 0.015776 0.694464 9 6 0 -0.531496 -0.609975 -0.149861 10 1 0 -0.581770 -1.692822 0.013712 11 6 0 0.613403 -0.508005 2.102410 12 1 0 1.491129 -0.076977 2.591200 13 1 0 -0.266210 -0.242952 2.705516 14 1 0 0.704996 -1.596687 2.109829 15 1 0 1.646861 1.769052 0.937661 16 6 0 -0.409232 2.285511 1.302226 17 1 0 -0.257190 2.173290 2.381553 18 1 0 -0.338961 3.354619 1.068791 19 1 0 -1.416900 1.931777 1.061396 20 1 0 0.678620 3.004344 -1.068788 21 1 0 1.639451 1.563549 -1.416052 22 1 0 -1.358991 -0.655284 -2.141445 23 1 0 -1.641972 -0.169334 0.174916 24 8 0 -3.003648 0.355991 0.186626 25 6 0 -3.838475 -0.639561 0.648288 26 1 0 -4.651026 -0.227656 1.292509 27 6 0 -4.512309 -1.444815 -0.479398 28 1 0 -3.755762 -1.966493 -1.081605 29 1 0 -5.216446 -2.195597 -0.092271 30 1 0 -5.058585 -0.767844 -1.148211 31 1 0 -3.318931 -1.378492 1.306142 32 35 0 2.686789 -0.850556 -0.145691 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9423423 0.3355869 0.3195298 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1072.8860562285 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.41D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999622 -0.027298 0.002638 -0.001960 Ang= -3.15 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= 14918700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 1438 244. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2226. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1501 254. Error on total polarization charges = 0.01194 SCF Done: E(RB3LYP) = -3040.12923421 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19753842D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262595. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.87D+02 1.67D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 6.23D+01 1.74D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 1.01D+00 1.16D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 3.29D-03 6.48D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 4.35D-06 3.00D-04. 52 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 3.22D-09 6.63D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 2.14D-12 1.32D-07. 1 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.66D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 536 with 99 vectors. Isotropic polarizability for W= 0.000000 209.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394859 -0.000498142 -0.000719956 2 1 0.000035694 0.000012196 0.000217675 3 6 0.000010645 0.000355126 0.000130368 4 1 0.000032114 0.000063182 0.000293374 5 1 0.000088026 -0.000643887 0.000225919 6 6 -0.000044308 0.000082154 -0.000052706 7 6 0.000130594 -0.000080662 0.000917182 8 6 0.000282262 -0.000845475 -0.008264677 9 6 -0.000928580 0.001729923 0.007988589 10 1 -0.000391170 -0.000749642 -0.001107438 11 6 -0.000255622 0.000490325 0.001193795 12 1 -0.000184424 -0.000065603 0.000255330 13 1 0.000497083 -0.001389036 -0.000566539 14 1 -0.000162997 0.000083252 -0.000093187 15 1 -0.000045931 0.000039760 0.000113939 16 6 0.000009614 0.000111215 -0.000027032 17 1 -0.000097289 -0.000085990 -0.000032425 18 1 0.000072039 0.000003211 0.000005995 19 1 0.000187172 -0.000192341 -0.000325146 20 1 -0.000008102 -0.000018712 -0.000092012 21 1 -0.000088259 -0.000036359 0.000134124 22 1 0.000456121 0.000280204 0.000119924 23 1 0.001249802 -0.003092234 -0.006812729 24 8 -0.000760435 0.003935738 0.004413050 25 6 -0.001543481 0.000662874 -0.001022543 26 1 0.000216940 -0.000199020 -0.000167871 27 6 0.000132609 -0.000027970 0.000742822 28 1 0.000011869 -0.000222686 -0.000623657 29 1 0.000102234 -0.000023323 -0.000216107 30 1 -0.000179957 -0.000343946 -0.000263704 31 1 0.000507198 0.000093234 0.000219597 32 35 0.000273680 0.000572634 0.003416044 ------------------------------------------------------------------- Cartesian Forces: Max 0.008264677 RMS 0.001636007 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006272615 RMS 0.001013389 Search for a saddle point. Step number 15 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02851 -0.00431 -0.00018 0.00211 0.00309 Eigenvalues --- 0.00315 0.00522 0.00542 0.00847 0.01083 Eigenvalues --- 0.01594 0.02022 0.02725 0.03479 0.03852 Eigenvalues --- 0.03951 0.03984 0.04075 0.04170 0.04314 Eigenvalues --- 0.04421 0.04475 0.04515 0.04588 0.04650 Eigenvalues --- 0.04786 0.04897 0.05113 0.05291 0.05344 Eigenvalues --- 0.05491 0.05850 0.05913 0.06035 0.06044 Eigenvalues --- 0.06529 0.07058 0.07176 0.07279 0.07684 Eigenvalues --- 0.08018 0.09066 0.10219 0.10557 0.11669 Eigenvalues --- 0.12082 0.12124 0.12415 0.12507 0.12897 Eigenvalues --- 0.14047 0.14521 0.15096 0.15621 0.16347 Eigenvalues --- 0.16509 0.17608 0.18652 0.19076 0.21174 Eigenvalues --- 0.22970 0.24188 0.24828 0.25742 0.26155 Eigenvalues --- 0.27419 0.27571 0.27824 0.28069 0.29665 Eigenvalues --- 0.30726 0.32651 0.32829 0.32918 0.33041 Eigenvalues --- 0.33180 0.33201 0.33369 0.33470 0.33610 Eigenvalues --- 0.33678 0.33795 0.33978 0.34025 0.34049 Eigenvalues --- 0.34473 0.34497 0.35052 0.36919 0.40949 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 A62 1 0.71855 -0.48274 -0.33026 0.11602 -0.09857 D59 D55 D43 D15 D13 1 -0.08191 0.08124 -0.06333 -0.06001 -0.05874 RFO step: Lambda0=1.328588118D-03 Lambda=-5.09797294D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.21106099 RMS(Int)= 0.03762567 Iteration 2 RMS(Cart)= 0.12509007 RMS(Int)= 0.00647983 Iteration 3 RMS(Cart)= 0.01553032 RMS(Int)= 0.00043328 Iteration 4 RMS(Cart)= 0.00021078 RMS(Int)= 0.00041800 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00041800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07717 0.00021 0.00000 0.00087 0.00087 2.07804 R2 2.89923 -0.00001 0.00000 0.00177 0.00174 2.90097 R3 2.89329 0.00071 0.00000 0.00193 0.00161 2.89490 R4 2.07280 -0.00049 0.00000 -0.00033 -0.00033 2.07247 R5 2.07557 0.00007 0.00000 -0.00052 -0.00052 2.07505 R6 2.07233 -0.00013 0.00000 0.00039 0.00039 2.07272 R7 2.90280 -0.00026 0.00000 -0.00176 -0.00150 2.90131 R8 2.91788 0.00006 0.00000 -0.00218 -0.00184 2.91604 R9 2.07538 0.00002 0.00000 -0.00059 -0.00059 2.07479 R10 2.07122 0.00013 0.00000 -0.00046 -0.00046 2.07076 R11 2.88199 0.00011 0.00000 0.00035 0.00036 2.88235 R12 2.07058 0.00007 0.00000 -0.00035 -0.00035 2.07023 R13 2.93551 0.00036 0.00000 0.00147 0.00147 2.93698 R14 2.71591 -0.00134 0.00000 0.02086 0.02058 2.73649 R15 2.85576 -0.00088 0.00000 -0.00181 -0.00181 2.85395 R16 4.80479 0.00345 0.00000 -0.09810 -0.09810 4.70669 R17 2.07168 0.00009 0.00000 0.00099 0.00099 2.07267 R18 2.33960 0.00354 0.00000 -0.03541 -0.03540 2.30421 R19 2.06586 -0.00005 0.00000 -0.00086 -0.00086 2.06500 R20 2.07673 0.00031 0.00000 0.00081 0.00081 2.07754 R21 2.06463 0.00012 0.00000 0.00005 0.00005 2.06467 R22 2.07066 -0.00005 0.00000 0.00031 0.00031 2.07096 R23 2.07218 0.00007 0.00000 0.00027 0.00027 2.07245 R24 2.06882 0.00021 0.00000 0.00214 0.00214 2.07096 R25 2.75814 -0.00446 0.00000 0.08786 0.08785 2.84598 R26 2.60563 0.00127 0.00000 -0.00495 -0.00495 2.60068 R27 2.10849 0.00014 0.00000 0.00762 0.00762 2.11610 R28 2.91175 0.00044 0.00000 0.00015 0.00015 2.91191 R29 2.11169 -0.00015 0.00000 0.00158 0.00158 2.11327 R30 2.07626 -0.00057 0.00000 -0.00064 -0.00064 2.07563 R31 2.07814 0.00002 0.00000 -0.00018 -0.00018 2.07796 R32 2.07355 0.00025 0.00000 0.00168 0.00168 2.07524 A1 1.92443 -0.00001 0.00000 -0.00299 -0.00282 1.92161 A2 1.90580 -0.00057 0.00000 0.00368 0.00366 1.90946 A3 1.88055 0.00012 0.00000 -0.01033 -0.01051 1.87004 A4 1.92218 0.00056 0.00000 0.00573 0.00517 1.92735 A5 1.92395 -0.00049 0.00000 -0.01123 -0.01120 1.91275 A6 1.90631 0.00037 0.00000 0.01511 0.01550 1.92181 A7 1.93352 -0.00010 0.00000 -0.00494 -0.00505 1.92848 A8 1.88513 -0.00000 0.00000 0.00822 0.00825 1.89338 A9 1.93126 0.00013 0.00000 0.00359 0.00371 1.93497 A10 1.87194 -0.00007 0.00000 -0.00264 -0.00262 1.86932 A11 1.91703 0.00010 0.00000 -0.00080 -0.00065 1.91638 A12 1.92385 -0.00006 0.00000 -0.00355 -0.00379 1.92007 A13 1.97281 -0.00016 0.00000 -0.00041 -0.00050 1.97230 A14 1.93121 -0.00001 0.00000 -0.00142 -0.00145 1.92976 A15 1.90241 0.00003 0.00000 -0.00051 -0.00042 1.90198 A16 1.90316 0.00011 0.00000 -0.00007 -0.00011 1.90305 A17 1.87969 0.00001 0.00000 0.00232 0.00242 1.88212 A18 1.87114 0.00002 0.00000 0.00022 0.00020 1.87134 A19 1.95574 -0.00037 0.00000 -0.00293 -0.00287 1.95286 A20 1.89027 0.00004 0.00000 0.00038 0.00047 1.89073 A21 1.95686 0.00001 0.00000 -0.00110 -0.00126 1.95560 A22 1.88783 -0.00016 0.00000 -0.00342 -0.00349 1.88435 A23 1.89702 0.00051 0.00000 0.00571 0.00576 1.90279 A24 1.87311 -0.00004 0.00000 0.00137 0.00138 1.87450 A25 2.04226 0.00090 0.00000 0.00599 0.00531 2.04758 A26 2.02762 0.00079 0.00000 -0.00002 0.00003 2.02765 A27 1.73382 -0.00107 0.00000 0.00257 0.00257 1.73639 A28 2.06089 -0.00159 0.00000 -0.02052 -0.02021 2.04067 A29 1.83166 0.00057 0.00000 0.00380 0.00388 1.83555 A30 1.66486 0.00031 0.00000 0.01904 0.01905 1.68391 A31 2.02681 -0.00050 0.00000 -0.00527 -0.00423 2.02257 A32 1.97175 -0.00065 0.00000 0.00615 0.00524 1.97699 A33 1.76538 0.00336 0.00000 0.05818 0.05815 1.82354 A34 1.95377 0.00179 0.00000 -0.00586 -0.00605 1.94773 A35 1.87838 -0.00366 0.00000 -0.04744 -0.04745 1.83093 A36 1.84551 -0.00051 0.00000 -0.00347 -0.00453 1.84099 A37 1.94693 0.00039 0.00000 0.00477 0.00475 1.95169 A38 1.91830 -0.00232 0.00000 -0.02233 -0.02234 1.89596 A39 1.93995 0.00050 0.00000 0.00442 0.00438 1.94433 A40 1.87776 0.00098 0.00000 0.00829 0.00829 1.88606 A41 1.89920 -0.00018 0.00000 0.00331 0.00328 1.90248 A42 1.87938 0.00067 0.00000 0.00175 0.00172 1.88109 A43 1.93824 -0.00002 0.00000 -0.00301 -0.00302 1.93523 A44 1.90849 -0.00012 0.00000 -0.00484 -0.00485 1.90364 A45 1.94775 0.00038 0.00000 0.00071 0.00072 1.94847 A46 1.87617 0.00004 0.00000 -0.00050 -0.00052 1.87565 A47 1.88737 -0.00011 0.00000 -0.00045 -0.00045 1.88692 A48 1.90411 -0.00019 0.00000 0.00832 0.00832 1.91244 A49 1.88354 0.00235 0.00000 0.10542 0.10542 1.98896 A50 1.94732 -0.00023 0.00000 0.01244 0.01257 1.95990 A51 1.97912 0.00079 0.00000 0.01699 0.01697 1.99609 A52 1.97475 -0.00068 0.00000 -0.00313 -0.00325 1.97150 A53 1.87237 -0.00063 0.00000 -0.02982 -0.02982 1.84255 A54 1.81604 0.00019 0.00000 -0.00533 -0.00538 1.81067 A55 1.86356 0.00053 0.00000 0.00534 0.00524 1.86880 A56 1.92640 0.00054 0.00000 0.02768 0.02763 1.95402 A57 1.95969 -0.00031 0.00000 -0.01212 -0.01209 1.94760 A58 1.91918 0.00032 0.00000 0.00212 0.00199 1.92117 A59 1.88566 -0.00006 0.00000 -0.01147 -0.01137 1.87428 A60 1.87723 -0.00027 0.00000 -0.00090 -0.00110 1.87613 A61 1.89336 -0.00024 0.00000 -0.00558 -0.00562 1.88774 A62 2.97521 0.00409 0.00000 0.02824 0.02887 3.00408 A63 2.94367 0.00627 0.00000 0.12297 0.12253 3.06620 D1 0.98806 -0.00015 0.00000 -0.01304 -0.01297 0.97509 D2 3.03346 -0.00029 0.00000 -0.01412 -0.01409 3.01937 D3 -1.14247 -0.00029 0.00000 -0.01111 -0.01122 -1.15369 D4 3.09241 -0.00050 0.00000 -0.00669 -0.00688 3.08553 D5 -1.14538 -0.00065 0.00000 -0.00776 -0.00800 -1.15338 D6 0.96188 -0.00064 0.00000 -0.00476 -0.00513 0.95675 D7 -1.08610 0.00001 0.00000 0.00859 0.00850 -1.07760 D8 0.95930 -0.00013 0.00000 0.00752 0.00738 0.96668 D9 3.06656 -0.00013 0.00000 0.01052 0.01024 3.07680 D10 1.22811 0.00120 0.00000 0.02193 0.02167 1.24978 D11 -1.06350 -0.00030 0.00000 0.02961 0.02954 -1.03396 D12 -3.02827 -0.00127 0.00000 -0.00026 -0.00023 -3.02850 D13 -0.88740 0.00122 0.00000 0.01967 0.01953 -0.86788 D14 3.10417 -0.00028 0.00000 0.02735 0.02740 3.13157 D15 1.13940 -0.00125 0.00000 -0.00252 -0.00237 1.13703 D16 -3.00265 0.00124 0.00000 0.02029 0.02010 -2.98255 D17 0.98892 -0.00027 0.00000 0.02797 0.02797 1.01689 D18 -0.97585 -0.00124 0.00000 -0.00190 -0.00180 -0.97765 D19 -0.96327 0.00007 0.00000 -0.00559 -0.00572 -0.96899 D20 -3.10346 0.00005 0.00000 -0.00415 -0.00413 -3.10760 D21 1.12625 0.00001 0.00000 -0.00327 -0.00328 1.12298 D22 -3.10344 0.00005 0.00000 -0.00123 -0.00139 -3.10483 D23 1.03955 0.00003 0.00000 0.00022 0.00020 1.03975 D24 -1.01391 -0.00002 0.00000 0.00109 0.00105 -1.01286 D25 1.12080 0.00011 0.00000 0.00463 0.00448 1.12528 D26 -1.01939 0.00009 0.00000 0.00608 0.00607 -1.01333 D27 -3.07286 0.00005 0.00000 0.00695 0.00692 -3.06594 D28 0.81431 0.00029 0.00000 0.00840 0.00852 0.82283 D29 2.89527 -0.00010 0.00000 0.00264 0.00278 2.89805 D30 -1.32446 -0.00012 0.00000 0.00392 0.00404 -1.32042 D31 2.97006 0.00025 0.00000 0.00623 0.00622 2.97627 D32 -1.23217 -0.00014 0.00000 0.00046 0.00048 -1.23169 D33 0.83129 -0.00016 0.00000 0.00174 0.00174 0.83303 D34 -1.28821 0.00034 0.00000 0.00771 0.00771 -1.28050 D35 0.79275 -0.00005 0.00000 0.00194 0.00197 0.79472 D36 2.85621 -0.00007 0.00000 0.00322 0.00323 2.85944 D37 -0.72306 -0.00054 0.00000 -0.00170 -0.00147 -0.72453 D38 2.99336 -0.00018 0.00000 0.02985 0.03005 3.02341 D39 1.23456 -0.00017 0.00000 0.00670 0.00683 1.24140 D40 -2.80545 -0.00027 0.00000 0.00182 0.00193 -2.80352 D41 0.91098 0.00010 0.00000 0.03337 0.03344 0.94442 D42 -0.84783 0.00010 0.00000 0.01022 0.01023 -0.83760 D43 1.44934 -0.00041 0.00000 -0.00100 -0.00089 1.44845 D44 -1.11742 -0.00005 0.00000 0.03055 0.03063 -1.08680 D45 -2.87623 -0.00004 0.00000 0.00740 0.00741 -2.86882 D46 -2.90982 -0.00008 0.00000 0.00740 0.00739 -2.90243 D47 -0.84223 -0.00011 0.00000 0.00191 0.00191 -0.84032 D48 1.26604 -0.00018 0.00000 0.00955 0.00955 1.27559 D49 1.20164 0.00001 0.00000 0.00777 0.00776 1.20939 D50 -3.01396 -0.00002 0.00000 0.00228 0.00228 -3.01168 D51 -0.90569 -0.00009 0.00000 0.00993 0.00992 -0.89577 D52 -0.83621 -0.00004 0.00000 0.00810 0.00811 -0.82810 D53 1.23138 -0.00008 0.00000 0.00261 0.00263 1.23401 D54 -2.94354 -0.00015 0.00000 0.01025 0.01027 -2.93327 D55 0.77915 -0.00051 0.00000 -0.01343 -0.01330 0.76585 D56 3.07915 -0.00015 0.00000 -0.01542 -0.01578 3.06338 D57 -1.18337 -0.00199 0.00000 -0.05132 -0.05147 -1.23484 D58 -2.94845 -0.00006 0.00000 -0.03849 -0.03817 -2.98662 D59 -0.64845 0.00030 0.00000 -0.04048 -0.04065 -0.68910 D60 1.37221 -0.00154 0.00000 -0.07639 -0.07635 1.29587 D61 -1.12229 0.00001 0.00000 -0.02167 -0.02136 -1.14365 D62 1.17772 0.00037 0.00000 -0.02366 -0.02384 1.15388 D63 -3.08481 -0.00147 0.00000 -0.05957 -0.05953 3.13885 D64 -0.74880 0.00055 0.00000 -0.00521 -0.00521 -0.75401 D65 1.33246 0.00051 0.00000 -0.00646 -0.00648 1.32598 D66 -2.87187 0.00016 0.00000 -0.01589 -0.01591 -2.88778 D67 2.97396 0.00006 0.00000 0.01758 0.01752 2.99148 D68 -1.22796 0.00002 0.00000 0.01633 0.01625 -1.21171 D69 0.85089 -0.00033 0.00000 0.00690 0.00683 0.85772 D70 1.05204 -0.00032 0.00000 0.00773 0.00782 1.05986 D71 3.13330 -0.00037 0.00000 0.00648 0.00655 3.13985 D72 -1.07104 -0.00071 0.00000 -0.00295 -0.00287 -1.07391 D73 2.13364 0.00081 0.00000 0.33539 0.33930 2.47294 D74 -2.04629 0.00201 0.00000 0.35176 0.34877 -1.69753 D75 0.12045 -0.00099 0.00000 0.28595 0.28503 0.40548 D76 2.49045 -0.00044 0.00000 -0.40192 -0.40198 2.08848 D77 -1.67618 -0.00086 0.00000 -0.41934 -0.41930 -2.09547 D78 0.44958 -0.00007 0.00000 -0.40153 -0.40152 0.04806 D79 1.09271 0.00010 0.00000 0.02770 0.02786 1.12057 D80 -3.08543 0.00020 0.00000 0.02419 0.02423 -3.06120 D81 -0.97560 -0.00010 0.00000 0.01047 0.01050 -0.96510 D82 -3.03235 -0.00013 0.00000 0.03313 0.03314 -2.99920 D83 -0.92730 -0.00003 0.00000 0.02961 0.02952 -0.89779 D84 1.18252 -0.00033 0.00000 0.01589 0.01579 1.19831 D85 -1.09400 0.00005 0.00000 0.01626 0.01633 -1.07767 D86 1.01104 0.00014 0.00000 0.01275 0.01270 1.02374 D87 3.12087 -0.00015 0.00000 -0.00097 -0.00103 3.11984 Item Value Threshold Converged? Maximum Force 0.006273 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 1.473164 0.001800 NO RMS Displacement 0.334016 0.001200 NO Predicted change in Energy=-3.311150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033008 0.079312 0.149189 2 1 0 -0.027829 0.186862 1.243555 3 6 0 1.405981 0.007096 -0.380633 4 1 0 1.955367 -0.808057 0.108714 5 1 0 1.370803 -0.225220 -1.452005 6 6 0 2.139097 1.337091 -0.155214 7 6 0 1.400781 2.544458 -0.770287 8 6 0 -0.084907 2.538606 -0.425105 9 6 0 -0.773827 1.265880 -0.475321 10 1 0 -1.812813 1.355545 -0.135528 11 6 0 -0.870837 3.758547 -0.843316 12 1 0 -0.328161 4.683310 -0.632543 13 1 0 -1.048822 3.707180 -1.926983 14 1 0 -1.843414 3.795724 -0.346889 15 1 0 1.839132 3.461305 -0.361140 16 6 0 1.561688 2.601529 -2.315066 17 1 0 1.246583 3.576094 -2.704863 18 1 0 2.620382 2.471666 -2.570096 19 1 0 0.966588 1.827140 -2.812245 20 1 0 3.155968 1.291575 -0.566739 21 1 0 2.232755 1.514191 0.922115 22 1 0 -0.557132 -0.856071 -0.081270 23 1 0 -0.841830 0.992657 -1.661701 24 8 0 -0.799626 0.463938 -3.071241 25 6 0 -1.936352 0.726982 -3.801064 26 1 0 -1.723645 1.343928 -4.711046 27 6 0 -2.667148 -0.528788 -4.314285 28 1 0 -3.054429 -1.143900 -3.490832 29 1 0 -3.519544 -0.266346 -4.957470 30 1 0 -1.978017 -1.153996 -4.897539 31 1 0 -2.685942 1.335495 -3.236783 32 35 0 0.053699 3.109618 1.995261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099650 0.000000 3 C 1.535128 2.173964 0.000000 4 H 2.177773 2.492146 1.098070 0.000000 5 H 2.151104 3.064642 1.096835 1.765576 0.000000 6 C 2.528381 2.824032 1.535305 2.169118 2.170889 7 C 2.996353 3.413905 2.567112 3.509923 2.852500 8 C 2.525991 2.884161 2.938243 3.955734 3.288213 9 C 1.531917 2.162251 2.518941 3.477183 2.788678 10 H 2.208515 2.540444 3.498432 4.352011 3.790427 11 C 3.901768 4.221685 4.412637 5.454141 4.611491 12 H 4.679211 4.881392 4.993765 5.993252 5.258485 13 H 4.301604 4.846378 4.701901 5.792803 4.641547 14 H 4.163578 4.341630 4.991334 5.986076 5.265022 15 H 3.899131 4.096654 3.481316 4.296711 3.872956 16 C 3.870037 4.584863 3.239962 4.201781 2.961726 17 H 4.691530 5.357334 4.262065 5.257316 4.004382 18 H 4.489805 5.174678 3.513207 4.286590 3.175652 19 H 3.581088 4.486524 3.068935 4.056346 2.495160 20 H 3.485930 3.825458 2.178756 2.511202 2.504233 21 H 2.791053 2.641093 2.156860 2.476167 3.066751 22 H 1.096704 1.767210 2.165292 2.520128 2.448228 23 H 2.183510 3.122886 2.768596 3.768454 2.534352 24 O 3.332688 4.392027 3.508956 4.395459 2.794212 25 C 4.432459 5.420550 4.836194 5.726096 4.166777 26 H 5.298999 6.298561 5.507645 6.433992 4.760165 27 C 5.218341 6.194170 5.687809 6.403792 4.958815 28 H 4.886204 5.774570 5.558183 6.177991 4.958172 29 H 6.193010 7.130931 6.729264 7.478924 6.017097 30 H 5.547394 6.581350 5.762119 6.376029 4.893763 31 H 4.481168 5.334637 5.163920 6.109739 4.698770 32 Br 3.549402 3.018976 4.135116 4.745901 4.973887 6 7 8 9 10 6 C 0.000000 7 C 1.543100 0.000000 8 C 2.542179 1.525272 0.000000 9 C 2.931325 2.539820 1.448089 0.000000 10 H 3.952002 3.484770 2.114035 1.096810 0.000000 11 C 3.923855 2.576741 1.510246 2.521551 2.676322 12 H 4.184780 2.753707 2.168400 3.449952 3.677667 13 H 4.349633 2.947952 2.133151 2.853575 3.053389 14 H 4.684230 3.502818 2.163056 2.749659 2.449507 15 H 2.155149 1.095519 2.134806 3.414745 4.221591 16 C 2.568494 1.554185 2.507426 3.259332 4.205962 17 H 3.508621 2.197871 2.836643 3.793416 4.570802 18 H 2.711190 2.175325 3.453123 4.166852 5.179389 19 H 2.945291 2.207411 2.703750 2.967367 3.887453 20 H 1.097931 2.166063 3.475402 3.930942 4.987868 21 H 1.095799 2.148919 2.869841 3.324759 4.184543 22 H 3.476360 3.983939 3.444568 2.169080 2.543802 23 H 3.357687 2.869148 2.119448 1.219333 1.844913 24 O 4.231040 3.803254 3.437601 2.717089 3.231087 25 C 5.502157 4.860585 4.255223 3.564048 3.721090 26 H 5.972974 5.170386 4.741519 4.341614 4.576402 27 C 6.624150 6.209091 5.585928 4.641459 4.662898 28 H 6.652397 6.391733 5.637161 4.483469 4.364276 29 H 7.592950 7.045759 6.340884 5.475065 5.366059 30 H 6.756167 6.490690 6.100970 5.182845 5.385336 31 H 5.725126 4.924074 4.014771 3.359569 3.221885 32 Br 3.480701 3.127665 2.490671 3.191857 3.331801 11 12 13 14 15 11 C 0.000000 12 H 1.092753 0.000000 13 H 1.099387 1.774191 0.000000 14 H 1.092578 1.779157 1.770851 0.000000 15 H 2.768534 2.502822 3.294328 3.697728 0.000000 16 C 3.069515 3.276619 2.861439 4.110297 2.152677 17 H 2.825264 2.828473 2.427172 3.893117 2.420192 18 H 4.102005 4.164059 3.924684 5.159579 2.543467 19 H 3.314084 3.819056 2.894843 4.224857 3.072417 20 H 4.730498 4.862855 5.036434 5.595795 2.546381 21 H 4.217365 4.361028 4.867782 4.840550 2.364939 22 H 4.687625 5.571452 4.946886 4.833661 4.945720 23 H 2.884570 3.865740 2.735298 3.254088 3.869528 24 O 3.977835 4.896185 3.448195 4.428587 4.826168 25 C 4.367377 5.317738 3.630630 4.621378 5.793434 26 H 4.638643 5.452801 3.713672 5.007146 6.008190 27 C 5.801345 6.796473 5.124609 5.926227 7.201025 28 H 5.984263 7.039796 5.477323 5.979199 7.412815 29 H 6.335746 7.306778 5.574695 6.369244 7.983548 30 H 6.464956 7.415279 5.772231 6.725047 7.513358 31 H 3.859336 4.852738 3.165538 3.887681 5.767555 32 Br 3.055060 3.086693 4.117843 3.091189 2.977261 16 17 18 19 20 16 C 0.000000 17 H 1.095906 0.000000 18 H 1.096694 1.767837 0.000000 19 H 1.095906 1.774477 1.791392 0.000000 20 H 2.704507 3.665563 2.385981 3.181590 0.000000 21 H 3.480226 4.287068 3.641779 3.955574 1.765946 22 H 4.629713 5.457171 5.231126 4.120627 4.316848 23 H 2.965173 3.481925 3.872927 2.300106 4.155802 24 O 3.273667 3.742555 3.997320 2.246088 4.754391 25 C 4.237735 4.410235 5.032199 3.258093 6.058989 26 H 4.256253 4.222510 4.972527 3.328106 6.402238 27 C 5.628393 5.895556 6.324783 4.583727 7.160063 28 H 6.059637 6.433879 6.791432 5.045408 7.283605 29 H 6.405147 6.523384 7.134069 5.395373 8.140522 30 H 5.770844 6.130223 6.301404 4.680419 7.148039 31 H 4.527114 4.557190 5.467397 3.709842 6.423316 32 Br 4.594682 4.871523 5.276109 5.058679 4.415110 21 22 23 24 25 21 H 0.000000 22 H 3.795839 0.000000 23 H 4.049837 2.448798 0.000000 24 O 5.123013 3.277370 1.506030 0.000000 25 C 6.348982 4.271437 2.417733 1.376220 0.000000 26 H 6.885826 5.256955 3.193664 2.077777 1.119793 27 C 7.456722 4.741065 3.561289 2.453223 1.540914 28 H 7.381997 4.236090 3.578574 2.800953 2.201485 29 H 8.415983 5.735938 4.429145 3.389562 2.197833 30 H 7.662780 5.030320 4.045947 2.709554 2.177630 31 H 6.443753 4.392273 2.449320 2.084516 1.118297 32 Br 2.906083 4.517941 4.319360 5.779034 6.575306 26 27 28 29 30 26 H 0.000000 27 C 2.134170 0.000000 28 H 3.073955 1.098373 0.000000 29 H 2.424657 1.099610 1.771287 0.000000 30 H 2.517759 1.098167 1.771324 1.779837 0.000000 31 H 1.760551 2.153350 2.519469 2.494303 3.075197 32 Br 7.158992 7.775049 7.605925 8.515026 8.355655 31 32 31 H 0.000000 32 Br 6.166639 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164156 0.753906 -1.729125 2 1 0 0.806184 0.607627 -2.225385 3 6 0 -0.191805 2.112319 -1.014583 4 1 0 0.033839 2.922643 -1.720429 5 1 0 -1.207005 2.286287 -0.637555 6 6 0 0.811896 2.139782 0.146877 7 6 0 0.593663 0.996198 1.159670 8 6 0 0.416923 -0.351068 0.466783 9 6 0 -0.400260 -0.381606 -0.728308 10 1 0 -0.399802 -1.375396 -1.192391 11 6 0 0.355078 -1.560957 1.368551 12 1 0 1.108765 -1.517702 2.158610 13 1 0 -0.635624 -1.594357 1.843992 14 1 0 0.485128 -2.486732 0.803082 15 1 0 1.478262 0.931979 1.802727 16 6 0 -0.631611 1.257375 2.079443 17 1 0 -0.630075 0.573420 2.935722 18 1 0 -0.572200 2.278912 2.473994 19 1 0 -1.576762 1.126347 1.540435 20 1 0 0.763525 3.100684 0.675818 21 1 0 1.826140 2.042103 -0.256288 22 1 0 -0.933283 0.733749 -2.510660 23 1 0 -1.540545 -0.207501 -0.333071 24 8 0 -2.946541 0.200778 0.019930 25 6 0 -3.801073 -0.858231 0.225496 26 1 0 -4.229576 -0.863690 1.260045 27 6 0 -5.013754 -0.890334 -0.724656 28 1 0 -4.711918 -1.032454 -1.771137 29 1 0 -5.706646 -1.704987 -0.468956 30 1 0 -5.564033 0.058185 -0.665697 31 1 0 -3.293021 -1.851047 0.143115 32 35 0 2.749187 -0.712531 -0.329037 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9947652 0.3215538 0.3061091 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1070.5227828469 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.40D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.966395 -0.256197 0.018726 0.009642 Ang= -29.79 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= 14999088. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 354. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1550 499. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 354. Iteration 1 A^-1*A deviation from orthogonality is 4.27D-15 for 1501 186. Error on total polarization charges = 0.01174 SCF Done: E(RB3LYP) = -3040.12893392 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19758539D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262602. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.62D+02 1.54D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.80D+01 1.15D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 9.32D-01 1.25D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.94D-03 6.48D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 4.22D-06 3.03D-04. 51 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 3.17D-09 6.32D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 2.02D-12 1.36D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.46D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 536 with 99 vectors. Isotropic polarizability for W= 0.000000 207.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000453581 -0.000349063 -0.000770256 2 1 0.000203044 0.000450803 -0.000077317 3 6 0.000073674 0.000502257 0.000333772 4 1 0.000135721 -0.000026587 0.000112586 5 1 0.000016689 -0.000352817 -0.000206239 6 6 0.000069038 -0.000020924 -0.000068355 7 6 0.000178273 -0.000166326 -0.000123323 8 6 -0.001006748 -0.000239474 -0.001168681 9 6 -0.000180462 0.000511448 0.001474480 10 1 0.000281596 -0.001079889 0.000204631 11 6 0.000196154 -0.000068721 -0.000237085 12 1 -0.000016062 0.000230475 -0.000068513 13 1 0.000184368 0.000003691 -0.000002346 14 1 -0.000027823 -0.000103668 0.000045166 15 1 -0.000036736 0.000087620 0.000062273 16 6 0.000417150 0.000188029 0.000217258 17 1 0.000018605 0.000020985 -0.000027579 18 1 0.000150561 0.000064197 -0.000028830 19 1 -0.000135818 0.000349669 0.000129157 20 1 0.000097471 0.000039657 -0.000068465 21 1 0.000038787 -0.000085212 0.000267245 22 1 -0.001437320 0.000264839 -0.000738713 23 1 -0.000123518 0.000150345 -0.002403395 24 8 -0.000837835 -0.003200929 0.000398265 25 6 0.001074598 0.003248258 -0.000140720 26 1 0.000123454 0.000845475 0.000308258 27 6 -0.000930206 -0.001850917 0.000491114 28 1 0.001490783 0.000427163 0.001299206 29 1 0.000072367 0.000254491 -0.000511876 30 1 -0.000082084 0.000071103 -0.000075431 31 1 -0.000572592 -0.000491430 0.000139299 32 35 0.000111292 0.000325452 0.001234417 ------------------------------------------------------------------- Cartesian Forces: Max 0.003248258 RMS 0.000736915 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004431551 RMS 0.000765525 Search for a saddle point. Step number 16 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02369 -0.00046 0.00078 0.00270 0.00312 Eigenvalues --- 0.00347 0.00461 0.00545 0.01008 0.01190 Eigenvalues --- 0.01545 0.01974 0.02846 0.02879 0.03456 Eigenvalues --- 0.03823 0.03998 0.04014 0.04085 0.04242 Eigenvalues --- 0.04439 0.04470 0.04518 0.04567 0.04616 Eigenvalues --- 0.04777 0.04822 0.05027 0.05210 0.05416 Eigenvalues --- 0.05565 0.05657 0.05963 0.06151 0.06212 Eigenvalues --- 0.06615 0.06766 0.07165 0.07602 0.07863 Eigenvalues --- 0.08607 0.09592 0.10502 0.10612 0.12020 Eigenvalues --- 0.12195 0.12352 0.12634 0.12905 0.13106 Eigenvalues --- 0.14412 0.14800 0.15189 0.16101 0.16352 Eigenvalues --- 0.17290 0.17874 0.19115 0.19371 0.22573 Eigenvalues --- 0.22952 0.24202 0.25147 0.25836 0.25945 Eigenvalues --- 0.27001 0.27507 0.27550 0.27899 0.29827 Eigenvalues --- 0.30803 0.32541 0.32838 0.32970 0.33004 Eigenvalues --- 0.33071 0.33239 0.33357 0.33471 0.33541 Eigenvalues --- 0.33586 0.33664 0.33866 0.33905 0.33985 Eigenvalues --- 0.34302 0.34560 0.35118 0.36373 0.40880 Eigenvectors required to have negative eigenvalues: R25 R16 R18 A49 R14 1 -0.68512 0.53343 0.28284 -0.13331 -0.12005 D59 A62 D55 D13 D38 1 0.10120 0.09342 -0.08206 0.06441 -0.06278 RFO step: Lambda0=3.923293211D-04 Lambda=-1.60220814D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.902 Iteration 1 RMS(Cart)= 0.20675303 RMS(Int)= 0.02847584 Iteration 2 RMS(Cart)= 0.10902368 RMS(Int)= 0.00445543 Iteration 3 RMS(Cart)= 0.00846484 RMS(Int)= 0.00033232 Iteration 4 RMS(Cart)= 0.00005662 RMS(Int)= 0.00033171 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07804 -0.00003 0.00000 0.00048 0.00048 2.07852 R2 2.90097 0.00004 0.00000 0.00086 0.00095 2.90192 R3 2.89490 -0.00132 0.00000 0.00009 0.00035 2.89526 R4 2.07247 0.00061 0.00000 0.00210 0.00210 2.07457 R5 2.07505 0.00014 0.00000 0.00044 0.00044 2.07549 R6 2.07272 0.00026 0.00000 0.00223 0.00223 2.07495 R7 2.90131 0.00030 0.00000 0.00001 -0.00025 2.90105 R8 2.91604 0.00039 0.00000 0.00094 0.00067 2.91670 R9 2.07479 0.00011 0.00000 0.00038 0.00038 2.07516 R10 2.07076 0.00026 0.00000 0.00123 0.00123 2.07199 R11 2.88235 0.00066 0.00000 0.00634 0.00628 2.88863 R12 2.07023 0.00008 0.00000 0.00067 0.00067 2.07090 R13 2.93698 -0.00021 0.00000 -0.00243 -0.00243 2.93455 R14 2.73649 0.00038 0.00000 0.01717 0.01743 2.75393 R15 2.85395 -0.00004 0.00000 0.00419 0.00419 2.85814 R16 4.70669 0.00128 0.00000 -0.13278 -0.13278 4.57391 R17 2.07267 -0.00029 0.00000 -0.00002 -0.00002 2.07265 R18 2.30421 0.00061 0.00000 -0.02360 -0.02360 2.28060 R19 2.06500 0.00018 0.00000 0.00062 0.00062 2.06562 R20 2.07754 -0.00002 0.00000 -0.00349 -0.00349 2.07405 R21 2.06467 0.00003 0.00000 0.00053 0.00053 2.06520 R22 2.07096 0.00001 0.00000 -0.00040 -0.00040 2.07056 R23 2.07245 0.00015 0.00000 -0.00024 -0.00024 2.07221 R24 2.07096 -0.00023 0.00000 0.00096 0.00096 2.07192 R25 2.84598 -0.00152 0.00000 0.05629 0.05629 2.90228 R26 2.60068 -0.00131 0.00000 -0.00323 -0.00323 2.59745 R27 2.11610 0.00024 0.00000 0.00143 0.00143 2.11753 R28 2.91191 0.00024 0.00000 0.00560 0.00560 2.91751 R29 2.11327 0.00018 0.00000 0.00476 0.00476 2.11803 R30 2.07563 0.00021 0.00000 0.00022 0.00022 2.07584 R31 2.07796 0.00030 0.00000 0.00080 0.00080 2.07876 R32 2.07524 -0.00005 0.00000 -0.00090 -0.00090 2.07434 A1 1.92161 -0.00049 0.00000 -0.00706 -0.00705 1.91455 A2 1.90946 -0.00018 0.00000 -0.00573 -0.00573 1.90374 A3 1.87004 0.00039 0.00000 0.00401 0.00403 1.87406 A4 1.92735 0.00067 0.00000 0.00917 0.00943 1.93677 A5 1.91275 0.00081 0.00000 0.00859 0.00849 1.92124 A6 1.92181 -0.00122 0.00000 -0.00928 -0.00949 1.91232 A7 1.92848 0.00014 0.00000 -0.00130 -0.00119 1.92728 A8 1.89338 0.00005 0.00000 0.01194 0.01189 1.90527 A9 1.93497 -0.00043 0.00000 0.00335 0.00328 1.93825 A10 1.86932 -0.00014 0.00000 -0.00843 -0.00845 1.86087 A11 1.91638 0.00004 0.00000 -0.00233 -0.00240 1.91398 A12 1.92007 0.00035 0.00000 -0.00350 -0.00347 1.91659 A13 1.97230 0.00010 0.00000 -0.00152 -0.00174 1.97056 A14 1.92976 0.00008 0.00000 -0.00150 -0.00140 1.92836 A15 1.90198 -0.00019 0.00000 0.00318 0.00321 1.90519 A16 1.90305 -0.00009 0.00000 -0.00068 -0.00054 1.90251 A17 1.88212 0.00008 0.00000 0.00100 0.00099 1.88311 A18 1.87134 0.00002 0.00000 -0.00036 -0.00039 1.87095 A19 1.95286 -0.00030 0.00000 -0.00161 -0.00191 1.95095 A20 1.89073 0.00017 0.00000 -0.00016 -0.00019 1.89054 A21 1.95560 0.00004 0.00000 -0.00027 -0.00008 1.95552 A22 1.88435 -0.00004 0.00000 0.00475 0.00486 1.88920 A23 1.90279 0.00044 0.00000 -0.00762 -0.00756 1.89523 A24 1.87450 -0.00032 0.00000 0.00554 0.00549 1.87999 A25 2.04758 0.00012 0.00000 -0.01656 -0.01646 2.03112 A26 2.02765 -0.00029 0.00000 -0.00678 -0.00713 2.02052 A27 1.73639 -0.00020 0.00000 0.01776 0.01780 1.75419 A28 2.04067 0.00030 0.00000 0.00032 -0.00030 2.04037 A29 1.83555 -0.00021 0.00000 0.00852 0.00864 1.84419 A30 1.68391 0.00018 0.00000 0.01260 0.01266 1.69657 A31 2.02257 -0.00005 0.00000 -0.00936 -0.01039 2.01218 A32 1.97699 -0.00027 0.00000 -0.01824 -0.01818 1.95882 A33 1.82354 -0.00106 0.00000 0.00800 0.00777 1.83131 A34 1.94773 0.00027 0.00000 -0.00341 -0.00329 1.94443 A35 1.83093 0.00147 0.00000 0.03427 0.03444 1.86537 A36 1.84099 -0.00034 0.00000 -0.00469 -0.00458 1.83641 A37 1.95169 0.00028 0.00000 -0.00107 -0.00108 1.95061 A38 1.89596 -0.00017 0.00000 0.00555 0.00555 1.90151 A39 1.94433 -0.00013 0.00000 -0.00393 -0.00393 1.94040 A40 1.88606 -0.00010 0.00000 -0.00101 -0.00101 1.88505 A41 1.90248 -0.00002 0.00000 0.00005 0.00004 1.90252 A42 1.88109 0.00014 0.00000 0.00057 0.00058 1.88167 A43 1.93523 0.00001 0.00000 0.00040 0.00039 1.93562 A44 1.90364 0.00004 0.00000 0.00721 0.00720 1.91084 A45 1.94847 -0.00007 0.00000 -0.00083 -0.00083 1.94764 A46 1.87565 -0.00004 0.00000 0.00082 0.00080 1.87645 A47 1.88692 -0.00007 0.00000 -0.00402 -0.00403 1.88289 A48 1.91244 0.00013 0.00000 -0.00368 -0.00368 1.90876 A49 1.98896 -0.00439 0.00000 -0.20033 -0.20033 1.78864 A50 1.95990 0.00122 0.00000 0.01329 0.01326 1.97316 A51 1.99609 -0.00443 0.00000 -0.00927 -0.00943 1.98667 A52 1.97150 0.00146 0.00000 -0.00205 -0.00233 1.96917 A53 1.84255 0.00251 0.00000 0.01733 0.01736 1.85991 A54 1.81067 -0.00043 0.00000 0.00004 0.00016 1.81082 A55 1.86880 0.00007 0.00000 -0.01839 -0.01851 1.85029 A56 1.95402 -0.00242 0.00000 -0.02748 -0.02745 1.92657 A57 1.94760 0.00031 0.00000 0.00820 0.00817 1.95577 A58 1.92117 0.00031 0.00000 0.01112 0.01108 1.93225 A59 1.87428 0.00143 0.00000 0.01205 0.01210 1.88638 A60 1.87613 0.00060 0.00000 -0.00092 -0.00090 1.87523 A61 1.88774 -0.00013 0.00000 -0.00267 -0.00276 1.88498 A62 3.00408 0.00152 0.00000 0.12006 0.11922 3.12330 A63 3.06620 -0.00392 0.00000 -0.05872 -0.05853 3.00767 D1 0.97509 0.00016 0.00000 -0.01145 -0.01147 0.96362 D2 3.01937 0.00010 0.00000 -0.01533 -0.01535 3.00402 D3 -1.15369 0.00030 0.00000 -0.00988 -0.00985 -1.16353 D4 3.08553 0.00005 0.00000 -0.01727 -0.01716 3.06837 D5 -1.15338 -0.00000 0.00000 -0.02114 -0.02103 -1.17441 D6 0.95675 0.00020 0.00000 -0.01570 -0.01553 0.94122 D7 -1.07760 -0.00051 0.00000 -0.01729 -0.01725 -1.09485 D8 0.96668 -0.00057 0.00000 -0.02117 -0.02113 0.94555 D9 3.07680 -0.00037 0.00000 -0.01572 -0.01562 3.06118 D10 1.24978 -0.00026 0.00000 -0.01490 -0.01462 1.23516 D11 -1.03396 -0.00034 0.00000 0.01790 0.01776 -1.01620 D12 -3.02850 0.00082 0.00000 0.02747 0.02732 -3.00118 D13 -0.86788 0.00004 0.00000 -0.00825 -0.00810 -0.87598 D14 3.13157 -0.00004 0.00000 0.02455 0.02428 -3.12734 D15 1.13703 0.00111 0.00000 0.03412 0.03383 1.17086 D16 -2.98255 -0.00061 0.00000 -0.01890 -0.01861 -3.00116 D17 1.01689 -0.00069 0.00000 0.01391 0.01377 1.03066 D18 -0.97765 0.00047 0.00000 0.02348 0.02333 -0.95433 D19 -0.96899 -0.00004 0.00000 0.01311 0.01329 -0.95570 D20 -3.10760 -0.00005 0.00000 0.01620 0.01627 -3.09133 D21 1.12298 -0.00001 0.00000 0.01559 0.01562 1.13860 D22 -3.10483 0.00004 0.00000 0.01410 0.01424 -3.09059 D23 1.03975 0.00003 0.00000 0.01718 0.01722 1.05697 D24 -1.01286 0.00007 0.00000 0.01657 0.01657 -0.99629 D25 1.12528 -0.00003 0.00000 0.02788 0.02799 1.15327 D26 -1.01333 -0.00004 0.00000 0.03096 0.03097 -0.98236 D27 -3.06594 0.00001 0.00000 0.03035 0.03032 -3.03561 D28 0.82283 0.00004 0.00000 0.02275 0.02269 0.84552 D29 2.89805 -0.00008 0.00000 0.02754 0.02741 2.92546 D30 -1.32042 -0.00034 0.00000 0.03410 0.03401 -1.28641 D31 2.97627 0.00014 0.00000 0.01927 0.01929 2.99557 D32 -1.23169 0.00002 0.00000 0.02406 0.02401 -1.20768 D33 0.83303 -0.00024 0.00000 0.03062 0.03061 0.86364 D34 -1.28050 0.00016 0.00000 0.01903 0.01909 -1.26142 D35 0.79472 0.00004 0.00000 0.02382 0.02380 0.81852 D36 2.85944 -0.00022 0.00000 0.03039 0.03040 2.88984 D37 -0.72453 0.00038 0.00000 -0.04671 -0.04685 -0.77137 D38 3.02341 0.00007 0.00000 -0.00977 -0.01003 3.01338 D39 1.24140 0.00005 0.00000 -0.03193 -0.03211 1.20928 D40 -2.80352 0.00037 0.00000 -0.04860 -0.04858 -2.85211 D41 0.94442 0.00007 0.00000 -0.01166 -0.01177 0.93265 D42 -0.83760 0.00005 0.00000 -0.03383 -0.03385 -0.87145 D43 1.44845 0.00054 0.00000 -0.05370 -0.05368 1.39477 D44 -1.08680 0.00023 0.00000 -0.01675 -0.01686 -1.10366 D45 -2.86882 0.00021 0.00000 -0.03892 -0.03895 -2.90777 D46 -2.90243 0.00000 0.00000 0.03101 0.03094 -2.87149 D47 -0.84032 -0.00002 0.00000 0.03670 0.03664 -0.80368 D48 1.27559 0.00013 0.00000 0.03641 0.03634 1.31193 D49 1.20939 0.00004 0.00000 0.03880 0.03888 1.24828 D50 -3.01168 0.00002 0.00000 0.04450 0.04458 -2.96710 D51 -0.89577 0.00016 0.00000 0.04421 0.04429 -0.85148 D52 -0.82810 0.00003 0.00000 0.03418 0.03416 -0.79395 D53 1.23401 0.00000 0.00000 0.03987 0.03986 1.27387 D54 -2.93327 0.00015 0.00000 0.03958 0.03957 -2.89370 D55 0.76585 -0.00046 0.00000 0.03692 0.03660 0.80245 D56 3.06338 -0.00063 0.00000 -0.00229 -0.00250 3.06088 D57 -1.23484 -0.00009 0.00000 0.00946 0.00973 -1.22511 D58 -2.98662 -0.00035 0.00000 -0.00283 -0.00311 -2.98973 D59 -0.68910 -0.00052 0.00000 -0.04204 -0.04220 -0.73130 D60 1.29587 0.00001 0.00000 -0.03028 -0.02997 1.26590 D61 -1.14365 -0.00014 0.00000 0.01755 0.01725 -1.12640 D62 1.15388 -0.00031 0.00000 -0.02166 -0.02185 1.13203 D63 3.13885 0.00023 0.00000 -0.00990 -0.00962 3.12923 D64 -0.75401 0.00017 0.00000 -0.06454 -0.06451 -0.81851 D65 1.32598 0.00010 0.00000 -0.06285 -0.06282 1.26316 D66 -2.88778 0.00008 0.00000 -0.06100 -0.06097 -2.94875 D67 2.99148 -0.00008 0.00000 -0.02177 -0.02175 2.96973 D68 -1.21171 -0.00014 0.00000 -0.02009 -0.02007 -1.23178 D69 0.85772 -0.00016 0.00000 -0.01824 -0.01822 0.83949 D70 1.05986 -0.00003 0.00000 -0.03917 -0.03922 1.02064 D71 3.13985 -0.00010 0.00000 -0.03749 -0.03754 3.10231 D72 -1.07391 -0.00011 0.00000 -0.03564 -0.03569 -1.10960 D73 2.47294 -0.00113 0.00000 0.33618 0.33372 2.80665 D74 -1.69753 -0.00050 0.00000 0.37325 0.37623 -1.32129 D75 0.40548 0.00063 0.00000 0.36406 0.36353 0.76902 D76 2.08848 0.00029 0.00000 0.01295 0.01295 2.10143 D77 -2.09547 0.00127 0.00000 0.03919 0.03919 -2.05628 D78 0.04806 -0.00098 0.00000 0.00521 0.00521 0.05327 D79 1.12057 -0.00107 0.00000 -0.07395 -0.07388 1.04669 D80 -3.06120 -0.00070 0.00000 -0.07187 -0.07184 -3.13304 D81 -0.96510 -0.00046 0.00000 -0.06244 -0.06234 -1.02744 D82 -2.99920 -0.00051 0.00000 -0.05029 -0.05024 -3.04944 D83 -0.89779 -0.00014 0.00000 -0.04821 -0.04820 -0.94599 D84 1.19831 0.00010 0.00000 -0.03877 -0.03870 1.15961 D85 -1.07767 0.00011 0.00000 -0.05033 -0.05043 -1.12811 D86 1.02374 0.00048 0.00000 -0.04825 -0.04840 0.97535 D87 3.11984 0.00072 0.00000 -0.03882 -0.03890 3.08095 Item Value Threshold Converged? Maximum Force 0.004432 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 1.271622 0.001800 NO RMS Displacement 0.276043 0.001200 NO Predicted change in Energy=-8.323761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111039 -0.005408 0.145351 2 1 0 0.011045 0.148761 1.229798 3 6 0 1.592787 0.060932 -0.252380 4 1 0 2.179593 -0.658992 0.333821 5 1 0 1.696851 -0.232500 -1.305332 6 6 0 2.155910 1.474394 -0.048016 7 6 0 1.339998 2.558306 -0.783998 8 6 0 -0.159174 2.415422 -0.521945 9 6 0 -0.702393 1.064832 -0.589668 10 1 0 -1.762690 1.045284 -0.309734 11 6 0 -1.029401 3.530743 -1.057021 12 1 0 -0.622960 4.515269 -0.811383 13 1 0 -1.081989 3.448545 -2.150213 14 1 0 -2.047740 3.458671 -0.666988 15 1 0 1.660519 3.539676 -0.416411 16 6 0 1.579580 2.526971 -2.317984 17 1 0 1.222909 3.450085 -2.788291 18 1 0 2.654757 2.448464 -2.518704 19 1 0 1.059158 1.685549 -2.790518 20 1 0 3.200536 1.524076 -0.382944 21 1 0 2.146733 1.714203 1.021847 22 1 0 -0.296529 -0.998736 -0.083540 23 1 0 -0.674910 0.733886 -1.749922 24 8 0 -0.698057 0.125216 -3.159788 25 6 0 -1.751079 0.782619 -3.749912 26 1 0 -1.451948 1.360101 -4.662418 27 6 0 -2.906699 -0.147794 -4.177032 28 1 0 -3.312985 -0.678317 -3.305163 29 1 0 -3.728985 0.406567 -4.653052 30 1 0 -2.552443 -0.905691 -4.887681 31 1 0 -2.208863 1.557768 -3.082227 32 35 0 -0.261028 3.044451 1.813075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099906 0.000000 3 C 1.535632 2.169441 0.000000 4 H 2.177524 2.481500 1.098301 0.000000 5 H 2.161215 3.068255 1.098017 1.761181 0.000000 6 C 2.531542 2.826758 1.535171 2.167418 2.169117 7 C 2.991097 3.409898 2.565813 3.507912 2.861422 8 C 2.525612 2.869727 2.947144 3.956538 3.327163 9 C 1.532103 2.158388 2.527732 3.482851 2.819861 10 H 2.195886 2.513970 3.497350 4.342846 3.819996 11 C 3.905211 4.213060 4.422997 5.457652 4.653613 12 H 4.678741 4.861561 5.006309 5.994896 5.307242 13 H 4.315405 4.848481 4.715094 5.803465 4.688909 14 H 4.161738 4.334962 4.996995 5.985575 5.296620 15 H 3.909487 4.114496 3.483268 4.296638 3.875670 16 C 3.825909 4.550050 3.216869 4.188371 2.941751 17 H 4.667220 5.339700 4.249001 5.248556 3.998152 18 H 4.425966 5.131191 3.458947 4.244875 3.094741 19 H 3.518180 4.429808 3.060439 4.063710 2.508254 20 H 3.487608 3.829528 2.177772 2.514331 2.489463 21 H 2.805237 2.656128 2.159586 2.471136 3.067215 22 H 1.097817 1.770934 2.172768 2.533929 2.460378 23 H 2.180901 3.113139 2.799633 3.798721 2.599387 24 O 3.405238 4.446555 3.702043 4.593600 3.050009 25 C 4.388797 5.320185 4.892341 5.848530 4.346798 26 H 5.236620 6.190792 5.514226 6.498248 4.870456 27 C 5.273519 6.151015 5.974264 6.817586 5.426463 28 H 4.907422 5.683230 5.825167 6.588702 5.412627 29 H 6.159560 6.975831 6.914235 7.804846 6.407444 30 H 5.765072 6.716167 6.293116 7.051036 5.598474 31 H 4.271150 5.050431 4.970019 5.986815 4.649410 32 Br 3.495909 2.966354 4.074815 4.675501 4.929113 6 7 8 9 10 6 C 0.000000 7 C 1.543453 0.000000 8 C 2.543572 1.528596 0.000000 9 C 2.937861 2.537635 1.457315 0.000000 10 H 3.950703 3.484370 2.119805 1.096801 0.000000 11 C 3.923375 2.575699 1.512462 2.531022 2.696973 12 H 4.189483 2.771941 2.169845 3.458465 3.686656 13 H 4.335954 2.919775 2.137799 2.874279 3.102641 14 H 4.689473 3.507295 2.162426 2.747071 2.456282 15 H 2.155578 1.095875 2.141581 3.426110 4.236949 16 C 2.567651 1.552899 2.502293 3.214395 4.171239 17 H 3.504704 2.196854 2.849036 3.772289 4.565098 18 H 2.702214 2.179417 3.450558 4.111700 5.134423 19 H 2.961211 2.206059 2.676467 2.886536 3.811437 20 H 1.098129 2.166120 3.478717 3.935288 4.986803 21 H 1.096448 2.150443 2.862203 3.337092 4.183795 22 H 3.483116 3.977614 3.444929 2.163147 2.525629 23 H 3.385023 2.884679 2.145104 1.206843 1.831495 24 O 4.432667 3.964590 3.534636 2.736497 3.178486 25 C 5.426523 4.637291 3.952211 3.341635 3.450211 26 H 5.858533 4.926743 4.464133 4.151663 4.375103 27 C 6.731291 6.072074 5.242006 4.381621 4.205732 28 H 6.719523 6.203407 5.221498 4.150623 3.787718 29 H 7.548418 6.730093 5.817654 5.109272 4.810270 30 H 7.159313 6.632540 5.984746 5.077259 5.038612 31 H 5.316449 4.344807 3.389961 2.953859 2.854545 32 Br 3.430791 3.089402 2.420407 3.144339 3.279935 11 12 13 14 15 11 C 0.000000 12 H 1.093079 0.000000 13 H 1.097538 1.772307 0.000000 14 H 1.092857 1.779676 1.769953 0.000000 15 H 2.765164 2.514371 3.245878 3.717599 0.000000 16 C 3.066655 3.327816 2.821595 4.092836 2.155946 17 H 2.841954 2.906890 2.391590 3.898352 2.413574 18 H 4.108633 4.234390 3.885771 5.153916 2.568830 19 H 3.282047 3.841069 2.846517 4.160067 3.071776 20 H 4.730059 4.873389 5.016656 5.600691 2.536812 21 H 4.208246 4.344871 4.847117 4.846538 2.374309 22 H 4.690517 5.571405 4.966527 4.824482 4.953587 23 H 2.903134 3.896461 2.774044 3.237570 3.886507 24 O 4.016097 4.979278 3.494447 4.375799 4.974690 25 C 3.914673 4.882650 3.180232 4.093126 5.509319 26 H 4.229554 5.047056 3.287802 4.552189 5.697945 27 C 5.175940 6.187666 4.513448 5.105370 6.971312 28 H 5.290094 6.358341 4.831381 5.067098 7.132468 29 H 5.475370 6.425515 4.745990 5.294396 7.537391 30 H 6.056036 7.051660 5.349331 6.092342 7.583047 31 H 3.063531 4.051991 2.390300 3.077787 5.099672 32 Br 3.010702 3.030195 4.067544 3.084579 2.984660 16 17 18 19 20 16 C 0.000000 17 H 1.095692 0.000000 18 H 1.096566 1.768081 0.000000 19 H 1.096412 1.772120 1.789373 0.000000 20 H 2.716188 3.661449 2.390364 3.226141 0.000000 21 H 3.483780 4.287643 3.651401 3.964563 1.766377 22 H 4.576368 5.423687 5.150078 4.046110 4.322463 23 H 2.936082 3.472415 3.823282 2.235061 4.184747 24 O 3.415362 3.857834 4.129144 2.378824 4.986652 25 C 4.023241 4.109099 4.868501 3.103732 6.033632 26 H 4.006011 3.877532 4.758683 3.148902 6.323479 27 C 5.544108 5.650399 6.357704 4.583840 7.381637 28 H 5.931745 6.155096 6.783010 4.996835 7.471001 29 H 6.174911 6.104228 7.033985 5.294445 8.215894 30 H 5.954841 6.134616 6.631541 4.914904 7.700207 31 H 3.984435 3.929927 4.976514 3.283502 6.045565 32 Br 4.552062 4.851718 5.255598 4.978210 4.372238 21 22 23 24 25 21 H 0.000000 22 H 3.814636 0.000000 23 H 4.074971 2.433512 0.000000 24 O 5.301300 3.299666 1.535818 0.000000 25 C 6.231409 4.327958 2.271668 1.374510 0.000000 26 H 6.736969 5.278752 3.078728 2.085950 1.120549 27 C 7.485489 4.928870 3.413078 2.446920 1.543878 28 H 7.365846 4.424989 3.372319 2.739461 2.184420 29 H 8.272754 5.885327 4.226426 3.390504 2.206625 30 H 7.991784 5.308256 4.007353 2.736262 2.187943 31 H 5.986577 4.380051 2.192448 2.083447 1.120814 32 Br 2.862326 4.466068 4.266726 5.782931 6.187322 26 27 28 29 30 26 H 0.000000 27 C 2.150732 0.000000 28 H 3.075833 1.098489 0.000000 29 H 2.468646 1.100031 1.779561 0.000000 30 H 2.528961 1.097692 1.770449 1.778011 0.000000 31 H 1.763235 2.143482 2.503769 2.470532 3.073490 32 Br 6.796126 7.285010 7.026365 7.797176 8.108905 31 32 31 H 0.000000 32 Br 5.474328 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026599 0.881412 -1.762271 2 1 0 0.934985 0.599103 -2.215540 3 6 0 0.112237 2.238450 -1.057049 4 1 0 0.490057 2.996745 -1.755981 5 1 0 -0.879613 2.578344 -0.730943 6 6 0 1.051557 2.137584 0.153014 7 6 0 0.628645 1.039564 1.151885 8 6 0 0.336364 -0.285479 0.448010 9 6 0 -0.453669 -0.208826 -0.774176 10 1 0 -0.545292 -1.190888 -1.253897 11 6 0 0.081897 -1.469283 1.354319 12 1 0 0.828816 -1.538932 2.149355 13 1 0 -0.903416 -1.353451 1.823716 14 1 0 0.075153 -2.404756 0.789358 15 1 0 1.452365 0.879246 1.856672 16 6 0 -0.623306 1.450193 1.973771 17 1 0 -0.746696 0.801824 2.848377 18 1 0 -0.500561 2.476900 2.338821 19 1 0 -1.538900 1.384567 1.374188 20 1 0 1.104028 3.099534 0.680069 21 1 0 2.064253 1.903531 -0.196076 22 1 0 -0.763235 0.951706 -2.573214 23 1 0 -1.576331 0.090159 -0.447516 24 8 0 -3.044396 0.487904 -0.234627 25 6 0 -3.593741 -0.664867 0.273916 26 1 0 -4.040648 -0.525954 1.292056 27 6 0 -4.701224 -1.272378 -0.613761 28 1 0 -4.301984 -1.522641 -1.606059 29 1 0 -5.125992 -2.187731 -0.175847 30 1 0 -5.519098 -0.554909 -0.759528 31 1 0 -2.836886 -1.477842 0.423804 32 35 0 2.566034 -0.913886 -0.253450 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9206861 0.3524943 0.3220271 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1081.3817537787 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.38D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999536 0.022157 0.009254 0.018762 Ang= 3.49 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14061675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 523. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 2142 948. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 340. Iteration 1 A^-1*A deviation from orthogonality is 6.83D-15 for 1416 1386. Error on total polarization charges = 0.01170 SCF Done: E(RB3LYP) = -3040.12839033 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19769388D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262581. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.31D+02 1.43D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.27D+01 1.08D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.54D-01 1.19D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.54D-03 5.70D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.13D-06 2.57D-04. 54 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.34D-09 4.49D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.52D-12 1.19D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.07D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 539 with 99 vectors. Isotropic polarizability for W= 0.000000 202.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139968 -0.000031345 -0.000090365 2 1 0.000243315 -0.000456200 -0.000143291 3 6 0.000284923 -0.000378567 0.000004656 4 1 -0.000018021 -0.000004636 0.000137769 5 1 -0.000355231 -0.000046470 0.000125822 6 6 0.000072113 0.000491014 -0.000144306 7 6 -0.000060738 -0.000568974 -0.000008660 8 6 -0.000174408 0.000808216 0.000107357 9 6 0.000088618 -0.000645461 -0.000175724 10 1 0.000200152 -0.000172184 0.000225665 11 6 0.000306672 0.000803181 -0.000476154 12 1 0.000098282 0.000177354 0.000371858 13 1 -0.000036445 -0.000159108 0.000331954 14 1 -0.000084208 0.000079261 -0.000047968 15 1 -0.000020364 0.000085072 0.000001122 16 6 -0.000134409 0.000200434 -0.000159744 17 1 0.000142943 0.000064765 0.000001120 18 1 0.000070637 -0.000030011 0.000032529 19 1 0.000695272 -0.000353276 -0.000036970 20 1 0.000001547 0.000021876 0.000013037 21 1 0.000051693 -0.000339640 -0.000262623 22 1 -0.000154533 0.000252040 -0.000194069 23 1 0.000149037 -0.000430779 0.001809168 24 8 -0.001846565 0.001717590 -0.000509554 25 6 -0.000515273 0.000162099 -0.000512399 26 1 0.000181018 0.000043746 -0.000105098 27 6 0.000085344 -0.000606313 0.000360146 28 1 0.000270671 -0.000010404 0.000071686 29 1 -0.000079561 0.000145826 -0.000041713 30 1 0.000520992 -0.000378267 -0.000113834 31 1 0.000145372 -0.000687764 -0.000771153 32 35 -0.000268815 0.000246925 0.000199734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001846565 RMS 0.000431999 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007473560 RMS 0.000754683 Search for a saddle point. Step number 17 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01812 -0.00667 0.00119 0.00242 0.00269 Eigenvalues --- 0.00319 0.00377 0.00556 0.01068 0.01285 Eigenvalues --- 0.01420 0.01954 0.02449 0.03301 0.03765 Eigenvalues --- 0.04015 0.04047 0.04098 0.04286 0.04392 Eigenvalues --- 0.04467 0.04525 0.04563 0.04651 0.04701 Eigenvalues --- 0.04777 0.04955 0.05193 0.05323 0.05564 Eigenvalues --- 0.05652 0.05999 0.06330 0.06390 0.06526 Eigenvalues --- 0.07206 0.07299 0.07663 0.07817 0.08129 Eigenvalues --- 0.08822 0.09488 0.10548 0.10624 0.11937 Eigenvalues --- 0.12130 0.12328 0.12461 0.12648 0.13003 Eigenvalues --- 0.14540 0.14661 0.15133 0.16129 0.16318 Eigenvalues --- 0.17089 0.18029 0.19088 0.20205 0.21594 Eigenvalues --- 0.23195 0.24209 0.24849 0.25635 0.25903 Eigenvalues --- 0.26824 0.27379 0.27617 0.27771 0.29627 Eigenvalues --- 0.30550 0.32516 0.32700 0.32912 0.32993 Eigenvalues --- 0.33080 0.33264 0.33364 0.33382 0.33479 Eigenvalues --- 0.33533 0.33663 0.33702 0.33914 0.33959 Eigenvalues --- 0.34341 0.34433 0.35027 0.35452 0.41537 Eigenvectors required to have negative eigenvalues: R25 R16 R18 D59 R14 1 0.65607 -0.56952 -0.25149 -0.12274 0.12251 D55 D60 D68 D41 D67 1 0.08607 -0.08278 0.08127 0.07695 0.07453 RFO step: Lambda0=6.880447549D-06 Lambda=-6.68123838D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.957 Iteration 1 RMS(Cart)= 0.22729417 RMS(Int)= 0.02363453 Iteration 2 RMS(Cart)= 0.08820654 RMS(Int)= 0.00481714 Iteration 3 RMS(Cart)= 0.00732356 RMS(Int)= 0.00127518 Iteration 4 RMS(Cart)= 0.00004909 RMS(Int)= 0.00127509 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00127509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07852 -0.00022 0.00000 -0.00007 -0.00007 2.07845 R2 2.90192 -0.00018 0.00000 0.00279 0.00246 2.90438 R3 2.89526 0.00013 0.00000 0.00538 0.00594 2.90120 R4 2.07457 -0.00013 0.00000 0.00054 0.00054 2.07511 R5 2.07549 0.00007 0.00000 -0.00038 -0.00038 2.07511 R6 2.07495 -0.00014 0.00000 0.00056 0.00054 2.07549 R7 2.90105 0.00009 0.00000 -0.00050 -0.00064 2.90042 R8 2.91670 0.00004 0.00000 -0.00035 -0.00090 2.91581 R9 2.07516 -0.00001 0.00000 -0.00062 -0.00062 2.07454 R10 2.07199 -0.00033 0.00000 -0.00178 -0.00178 2.07021 R11 2.88863 0.00090 0.00000 0.00430 0.00455 2.89318 R12 2.07090 0.00007 0.00000 0.00009 0.00009 2.07100 R13 2.93455 0.00028 0.00000 -0.00053 -0.00053 2.93403 R14 2.75393 0.00156 0.00000 -0.00282 -0.00261 2.75132 R15 2.85814 0.00045 0.00000 -0.00482 -0.00482 2.85332 R16 4.57391 0.00027 0.00000 0.04302 0.04302 4.61692 R17 2.07265 -0.00013 0.00000 -0.00118 -0.00118 2.07147 R18 2.28060 -0.00018 0.00000 0.00645 0.00658 2.28718 R19 2.06562 0.00028 0.00000 0.00046 0.00046 2.06608 R20 2.07405 -0.00031 0.00000 0.00168 0.00168 2.07573 R21 2.06520 0.00005 0.00000 -0.00027 -0.00027 2.06493 R22 2.07056 0.00001 0.00000 -0.00083 -0.00083 2.06972 R23 2.07221 0.00007 0.00000 -0.00135 -0.00135 2.07086 R24 2.07192 -0.00004 0.00000 -0.00885 -0.00885 2.06307 R25 2.90228 0.00139 0.00000 0.01829 0.01820 2.92048 R26 2.59745 -0.00066 0.00000 -0.00864 -0.00864 2.58881 R27 2.11753 0.00016 0.00000 0.00371 0.00371 2.12124 R28 2.91751 -0.00016 0.00000 0.00034 0.00034 2.91785 R29 2.11803 -0.00100 0.00000 -0.00187 -0.00187 2.11616 R30 2.07584 -0.00004 0.00000 -0.00212 -0.00212 2.07373 R31 2.07876 0.00015 0.00000 0.00025 0.00025 2.07900 R32 2.07434 0.00051 0.00000 0.00155 0.00155 2.07588 A1 1.91455 -0.00026 0.00000 -0.02818 -0.02858 1.88598 A2 1.90374 0.00028 0.00000 -0.02184 -0.02146 1.88228 A3 1.87406 0.00001 0.00000 -0.00535 -0.00519 1.86887 A4 1.93677 0.00029 0.00000 0.04142 0.04227 1.97905 A5 1.92124 0.00005 0.00000 0.01107 0.01060 1.93184 A6 1.91232 -0.00038 0.00000 0.00093 -0.00058 1.91174 A7 1.92728 -0.00004 0.00000 -0.00871 -0.00836 1.91892 A8 1.90527 -0.00008 0.00000 0.03934 0.03948 1.94476 A9 1.93825 -0.00015 0.00000 -0.00840 -0.00933 1.92892 A10 1.86087 0.00006 0.00000 -0.02188 -0.02195 1.83891 A11 1.91398 0.00009 0.00000 -0.00013 -0.00034 1.91364 A12 1.91659 0.00013 0.00000 -0.00045 0.00004 1.91663 A13 1.97056 0.00020 0.00000 0.00257 0.00229 1.97286 A14 1.92836 0.00007 0.00000 0.00152 0.00158 1.92994 A15 1.90519 -0.00033 0.00000 -0.00382 -0.00375 1.90144 A16 1.90251 -0.00020 0.00000 0.00347 0.00363 1.90614 A17 1.88311 0.00024 0.00000 -0.00466 -0.00467 1.87844 A18 1.87095 0.00002 0.00000 0.00069 0.00066 1.87161 A19 1.95095 0.00026 0.00000 0.00399 0.00422 1.95517 A20 1.89054 0.00026 0.00000 -0.00507 -0.00500 1.88554 A21 1.95552 -0.00102 0.00000 0.00112 0.00068 1.95620 A22 1.88920 -0.00050 0.00000 -0.00747 -0.00747 1.88173 A23 1.89523 0.00099 0.00000 0.01665 0.01650 1.91172 A24 1.87999 -0.00001 0.00000 -0.01031 -0.01021 1.86978 A25 2.03112 -0.00067 0.00000 0.00470 0.00500 2.03612 A26 2.02052 -0.00045 0.00000 -0.00315 -0.00376 2.01676 A27 1.75419 0.00028 0.00000 -0.00237 -0.00207 1.75212 A28 2.04037 0.00125 0.00000 0.00757 0.00763 2.04799 A29 1.84419 -0.00004 0.00000 -0.01006 -0.01014 1.83405 A30 1.69657 -0.00044 0.00000 -0.00215 -0.00213 1.69444 A31 2.01218 0.00009 0.00000 -0.00359 -0.00574 2.00643 A32 1.95882 -0.00013 0.00000 -0.02132 -0.01678 1.94204 A33 1.83131 -0.00087 0.00000 0.10690 0.10735 1.93866 A34 1.94443 0.00014 0.00000 0.00144 -0.00171 1.94273 A35 1.86537 0.00076 0.00000 -0.00565 -0.00859 1.85678 A36 1.83641 -0.00002 0.00000 -0.07773 -0.07688 1.75953 A37 1.95061 -0.00024 0.00000 -0.00087 -0.00087 1.94974 A38 1.90151 -0.00013 0.00000 -0.00052 -0.00052 1.90099 A39 1.94040 0.00020 0.00000 0.00306 0.00306 1.94346 A40 1.88505 0.00027 0.00000 0.00037 0.00037 1.88542 A41 1.90252 -0.00004 0.00000 0.00170 0.00170 1.90422 A42 1.88167 -0.00005 0.00000 -0.00396 -0.00396 1.87772 A43 1.93562 0.00011 0.00000 0.00147 0.00147 1.93709 A44 1.91084 -0.00026 0.00000 0.00005 0.00002 1.91086 A45 1.94764 0.00030 0.00000 0.02105 0.02102 1.96866 A46 1.87645 -0.00001 0.00000 0.00068 0.00069 1.87714 A47 1.88289 0.00013 0.00000 -0.01737 -0.01737 1.86552 A48 1.90876 -0.00028 0.00000 -0.00691 -0.00697 1.90180 A49 1.78864 0.00747 0.00000 0.05015 0.05015 1.83878 A50 1.97316 0.00073 0.00000 0.00880 0.00873 1.98189 A51 1.98667 -0.00301 0.00000 -0.01480 -0.01481 1.97186 A52 1.96917 0.00121 0.00000 0.00523 0.00523 1.97441 A53 1.85991 0.00079 0.00000 -0.00514 -0.00514 1.85478 A54 1.81082 -0.00023 0.00000 0.00054 0.00053 1.81135 A55 1.85029 0.00075 0.00000 0.00614 0.00617 1.85646 A56 1.92657 -0.00026 0.00000 -0.00304 -0.00306 1.92352 A57 1.95577 0.00009 0.00000 0.00534 0.00534 1.96112 A58 1.93225 -0.00045 0.00000 -0.00669 -0.00670 1.92555 A59 1.88638 0.00019 0.00000 0.00427 0.00427 1.89065 A60 1.87523 0.00016 0.00000 -0.00207 -0.00210 1.87313 A61 1.88498 0.00029 0.00000 0.00223 0.00224 1.88722 A62 3.12330 -0.00274 0.00000 0.23479 0.23357 3.35687 A63 3.00767 -0.00029 0.00000 0.00570 0.00795 3.01562 D1 0.96362 -0.00022 0.00000 -0.03716 -0.03709 0.92653 D2 3.00402 -0.00022 0.00000 -0.04539 -0.04534 2.95868 D3 -1.16353 -0.00020 0.00000 -0.02533 -0.02486 -1.18839 D4 3.06837 0.00015 0.00000 -0.05633 -0.05637 3.01200 D5 -1.17441 0.00015 0.00000 -0.06457 -0.06463 -1.23904 D6 0.94122 0.00017 0.00000 -0.04451 -0.04414 0.89708 D7 -1.09485 -0.00010 0.00000 -0.02025 -0.01988 -1.11473 D8 0.94555 -0.00010 0.00000 -0.02848 -0.02813 0.91742 D9 3.06118 -0.00009 0.00000 -0.00842 -0.00765 3.05353 D10 1.23516 -0.00006 0.00000 0.03336 0.03314 1.26830 D11 -1.01620 -0.00023 0.00000 0.05458 0.05593 -0.96027 D12 -3.00118 0.00034 0.00000 0.09596 0.09561 -2.90557 D13 -0.87598 -0.00010 0.00000 0.05649 0.05670 -0.81928 D14 -3.12734 -0.00028 0.00000 0.07771 0.07949 -3.04785 D15 1.17086 0.00030 0.00000 0.11909 0.11918 1.29004 D16 -3.00116 -0.00010 0.00000 0.01482 0.01447 -2.98670 D17 1.03066 -0.00027 0.00000 0.03604 0.03725 1.06791 D18 -0.95433 0.00030 0.00000 0.07742 0.07694 -0.87738 D19 -0.95570 -0.00015 0.00000 0.01739 0.01749 -0.93821 D20 -3.09133 -0.00009 0.00000 0.00995 0.00996 -3.08137 D21 1.13860 0.00005 0.00000 0.01053 0.01050 1.14910 D22 -3.09059 -0.00006 0.00000 0.03407 0.03433 -3.05626 D23 1.05697 0.00000 0.00000 0.02663 0.02679 1.08376 D24 -0.99629 0.00014 0.00000 0.02721 0.02733 -0.96895 D25 1.15327 -0.00026 0.00000 0.06093 0.06102 1.21429 D26 -0.98236 -0.00019 0.00000 0.05350 0.05349 -0.92887 D27 -3.03561 -0.00006 0.00000 0.05407 0.05402 -2.98159 D28 0.84552 0.00021 0.00000 0.02344 0.02328 0.86880 D29 2.92546 -0.00007 0.00000 0.01337 0.01339 2.93885 D30 -1.28641 -0.00053 0.00000 -0.00194 -0.00195 -1.28836 D31 2.99557 0.00030 0.00000 0.02968 0.02958 3.02514 D32 -1.20768 0.00001 0.00000 0.01961 0.01969 -1.18799 D33 0.86364 -0.00044 0.00000 0.00431 0.00435 0.86799 D34 -1.26142 0.00034 0.00000 0.02980 0.02972 -1.23169 D35 0.81852 0.00006 0.00000 0.01973 0.01984 0.83836 D36 2.88984 -0.00040 0.00000 0.00443 0.00450 2.89434 D37 -0.77137 0.00038 0.00000 -0.01035 -0.01020 -0.78158 D38 3.01338 -0.00026 0.00000 -0.02655 -0.02621 2.98718 D39 1.20928 0.00023 0.00000 -0.02184 -0.02151 1.18777 D40 -2.85211 0.00022 0.00000 -0.00169 -0.00178 -2.85388 D41 0.93265 -0.00042 0.00000 -0.01790 -0.01778 0.91487 D42 -0.87145 0.00007 0.00000 -0.01319 -0.01309 -0.88454 D43 1.39477 -0.00003 0.00000 0.00561 0.00559 1.40035 D44 -1.10366 -0.00068 0.00000 -0.01060 -0.01042 -1.11408 D45 -2.90777 -0.00019 0.00000 -0.00588 -0.00572 -2.91348 D46 -2.87149 0.00028 0.00000 0.01137 0.01144 -2.86005 D47 -0.80368 0.00016 0.00000 0.01314 0.01320 -0.79049 D48 1.31193 -0.00017 0.00000 0.01823 0.01832 1.33025 D49 1.24828 -0.00008 0.00000 -0.00637 -0.00647 1.24180 D50 -2.96710 -0.00019 0.00000 -0.00460 -0.00472 -2.97182 D51 -0.85148 -0.00052 0.00000 0.00049 0.00040 -0.85108 D52 -0.79395 -0.00001 0.00000 -0.00080 -0.00076 -0.79470 D53 1.27387 -0.00013 0.00000 0.00097 0.00099 1.27486 D54 -2.89370 -0.00046 0.00000 0.00606 0.00611 -2.88759 D55 0.80245 -0.00049 0.00000 -0.04110 -0.04151 0.76094 D56 3.06088 -0.00045 0.00000 -0.07332 -0.07170 2.98917 D57 -1.22511 0.00003 0.00000 -0.16826 -0.16750 -1.39261 D58 -2.98973 -0.00048 0.00000 -0.02873 -0.02948 -3.01921 D59 -0.73130 -0.00044 0.00000 -0.06094 -0.05968 -0.79098 D60 1.26590 0.00004 0.00000 -0.15588 -0.15547 1.11043 D61 -1.12640 -0.00048 0.00000 -0.03412 -0.03495 -1.16135 D62 1.13203 -0.00044 0.00000 -0.06633 -0.06515 1.06688 D63 3.12923 0.00004 0.00000 -0.16128 -0.16094 2.96829 D64 -0.81851 -0.00010 0.00000 0.00447 0.00437 -0.81414 D65 1.26316 -0.00000 0.00000 0.00406 0.00396 1.26712 D66 -2.94875 -0.00002 0.00000 0.00071 0.00061 -2.94814 D67 2.96973 -0.00002 0.00000 -0.01071 -0.01072 2.95901 D68 -1.23178 0.00008 0.00000 -0.01112 -0.01112 -1.24290 D69 0.83949 0.00005 0.00000 -0.01447 -0.01448 0.82502 D70 1.02064 -0.00013 0.00000 -0.00021 -0.00010 1.02053 D71 3.10231 -0.00003 0.00000 -0.00062 -0.00051 3.10180 D72 -1.10960 -0.00006 0.00000 -0.00397 -0.00386 -1.11346 D73 2.80665 -0.00124 0.00000 -0.32334 -0.33358 2.47307 D74 -1.32129 -0.00202 0.00000 -0.19990 -0.20042 -1.52171 D75 0.76902 -0.00067 0.00000 -0.31426 -0.30350 0.46552 D76 2.10143 0.00029 0.00000 -0.09358 -0.09353 2.00790 D77 -2.05628 -0.00041 0.00000 -0.10503 -0.10505 -2.16134 D78 0.05327 -0.00076 0.00000 -0.10403 -0.10407 -0.05079 D79 1.04669 0.00010 0.00000 -0.00388 -0.00390 1.04279 D80 -3.13304 0.00023 0.00000 0.00302 0.00300 -3.13004 D81 -1.02744 0.00035 0.00000 0.00485 0.00481 -1.02263 D82 -3.04944 -0.00041 0.00000 -0.00645 -0.00641 -3.05586 D83 -0.94599 -0.00028 0.00000 0.00046 0.00049 -0.94550 D84 1.15961 -0.00016 0.00000 0.00228 0.00230 1.16190 D85 -1.12811 -0.00002 0.00000 -0.00538 -0.00537 -1.13348 D86 0.97535 0.00011 0.00000 0.00152 0.00153 0.97687 D87 3.08095 0.00023 0.00000 0.00335 0.00334 3.08428 Item Value Threshold Converged? Maximum Force 0.007474 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 1.493431 0.001800 NO RMS Displacement 0.296077 0.001200 NO Predicted change in Energy=-2.396711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178647 -0.031827 0.013021 2 1 0 -0.078330 0.107856 1.073286 3 6 0 1.704785 0.084608 -0.126657 4 1 0 2.198536 -0.601386 0.574373 5 1 0 2.041296 -0.227207 -1.124554 6 6 0 2.162200 1.523205 0.150701 7 6 0 1.424798 2.568249 -0.712375 8 6 0 -0.094158 2.382165 -0.666263 9 6 0 -0.589784 1.019719 -0.799843 10 1 0 -1.666632 0.966351 -0.601971 11 6 0 -0.904788 3.481267 -1.310221 12 1 0 -0.558581 4.471941 -1.003521 13 1 0 -0.801178 3.407695 -2.401274 14 1 0 -1.966809 3.384025 -1.072149 15 1 0 1.653204 3.562023 -0.310763 16 6 0 1.905469 2.550030 -2.188605 17 1 0 1.596360 3.460511 -2.713057 18 1 0 3.000182 2.508315 -2.216076 19 1 0 1.503979 1.706684 -2.753805 20 1 0 3.243932 1.621612 -0.008482 21 1 0 1.965640 1.762560 1.201515 22 1 0 -0.161404 -1.036412 -0.271591 23 1 0 -0.563010 0.761012 -1.981890 24 8 0 -0.905588 0.410136 -3.447477 25 6 0 -2.179085 0.875361 -3.643692 26 1 0 -2.242238 1.706083 -4.395990 27 6 0 -3.153514 -0.220684 -4.126691 28 1 0 -3.208599 -1.030966 -3.388702 29 1 0 -4.170020 0.166231 -4.292118 30 1 0 -2.797404 -0.659766 -5.068559 31 1 0 -2.633263 1.316702 -2.720142 32 35 0 -0.543101 2.997258 1.655200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099869 0.000000 3 C 1.536933 2.149396 0.000000 4 H 2.172433 2.436402 1.098099 0.000000 5 H 2.191280 3.071740 1.098302 1.746737 0.000000 6 C 2.524195 2.806127 1.534834 2.166726 2.169063 7 C 2.973127 3.391388 2.567086 3.507274 2.892150 8 C 2.522540 2.863348 2.967514 3.961969 3.402795 9 C 1.535247 2.145156 2.567617 3.505878 2.929649 10 H 2.186236 2.462966 3.517078 4.333717 3.930191 11 C 3.907254 4.212368 4.443871 5.463549 4.739901 12 H 4.675552 4.856852 5.014021 5.985824 5.371778 13 H 4.314996 4.846031 4.743062 5.824559 4.787712 14 H 4.177155 4.347704 5.026003 5.995385 5.395243 15 H 3.898064 4.104275 3.482667 4.291249 3.895014 16 C 3.807237 4.532065 3.220281 4.201352 2.977196 17 H 4.651649 5.327408 4.254168 5.260116 4.039873 18 H 4.402528 5.104835 3.452257 4.254348 3.097412 19 H 3.526223 4.439210 3.094084 4.109302 2.585169 20 H 3.482857 3.807769 2.178376 2.524736 2.471858 21 H 2.797443 2.632926 2.155831 2.456783 3.061943 22 H 1.098102 1.767751 2.181823 2.544448 2.496847 23 H 2.271193 3.161586 3.007042 4.002093 2.914448 24 O 3.653210 4.605761 4.236491 5.180159 3.806088 25 C 4.444484 5.220357 5.298988 6.255911 5.037195 26 H 5.321691 6.095064 6.036172 7.053325 5.726130 27 C 5.317534 6.050161 6.300518 7.133679 5.999909 28 H 4.903410 5.568199 6.002231 6.717709 5.773542 29 H 6.122446 6.747807 7.202156 8.051737 6.983459 30 H 5.922300 6.760538 6.726529 7.536943 6.257419 31 H 4.146752 4.730654 5.202199 6.154606 5.175042 32 Br 3.520374 2.983837 4.087975 4.651344 4.980293 6 7 8 9 10 6 C 0.000000 7 C 1.542978 0.000000 8 C 2.548802 1.531006 0.000000 9 C 2.954733 2.542466 1.455936 0.000000 10 H 3.941643 3.483562 2.116917 1.096176 0.000000 11 C 3.921061 2.572546 1.509910 2.533561 2.721549 12 H 4.174916 2.764525 2.167163 3.458366 3.698403 13 H 4.341139 2.917536 2.135850 2.883001 3.153833 14 H 4.691133 3.506840 2.162242 2.749598 2.481194 15 H 2.151466 1.095924 2.138157 3.425420 4.224171 16 C 2.567613 1.552621 2.518772 3.239877 4.217268 17 H 3.503490 2.197338 2.865318 3.794348 4.617860 18 H 2.697089 2.178656 3.463059 4.136362 5.173214 19 H 2.983802 2.217205 2.714434 2.945120 3.902724 20 H 1.097802 2.168142 3.486253 3.960544 4.989512 21 H 1.095507 2.145838 2.848732 3.329781 4.132785 22 H 3.482685 3.962815 3.441941 2.165695 2.527038 23 H 3.543395 2.971389 2.139822 1.210322 1.778853 24 O 4.857688 4.191531 3.504636 2.735194 2.997576 25 C 5.802058 4.944336 3.934777 3.261011 3.085928 26 H 6.332844 5.268728 4.356857 4.016711 3.908082 27 C 7.042303 6.355834 5.301797 4.379409 4.005436 28 H 6.920740 6.448677 5.362918 4.214936 3.759362 29 H 7.853472 7.063018 5.888111 5.073708 4.530378 30 H 7.523544 6.871929 5.995090 5.090794 4.886032 31 H 5.592928 4.697377 3.435213 2.819849 2.354521 32 Br 3.428557 3.108390 2.443169 3.152789 3.237550 11 12 13 14 15 11 C 0.000000 12 H 1.093325 0.000000 13 H 1.098428 1.773467 0.000000 14 H 1.092713 1.780836 1.768001 0.000000 15 H 2.747500 2.489951 3.227699 3.703496 0.000000 16 C 3.088091 3.342111 2.847236 4.115405 2.148036 17 H 2.867773 2.930746 2.418303 3.923595 2.405109 18 H 4.125046 4.241569 3.910694 5.171696 2.560248 19 H 3.321933 3.868371 2.886428 4.205688 3.071319 20 H 4.729136 4.855264 5.027770 5.602617 2.527249 21 H 4.183555 4.309829 4.831340 4.823158 2.371217 22 H 4.694763 5.570944 4.969401 4.841554 4.943676 23 H 2.822719 3.837736 2.690268 3.111025 3.943340 24 O 3.741619 4.753062 3.176603 3.951252 5.130378 25 C 3.722858 4.746781 3.139259 3.598790 5.745695 26 H 3.802897 4.689725 2.991828 3.733533 5.942059 27 C 5.166596 6.205529 4.655715 4.871593 7.209348 28 H 5.476119 6.556956 5.145134 5.138152 7.362498 29 H 5.526565 6.511260 5.042963 5.057325 7.828954 30 H 5.903835 6.918908 5.257716 5.745732 7.763249 31 H 3.108190 4.148087 2.798297 2.726511 5.405587 32 Br 3.026351 3.040349 4.085344 3.100801 3.001287 16 17 18 19 20 16 C 0.000000 17 H 1.095251 0.000000 18 H 1.095852 1.767593 0.000000 19 H 1.091731 1.756731 1.780558 0.000000 20 H 2.721467 3.662072 2.391470 3.251380 0.000000 21 H 3.480897 4.282906 3.647788 3.982563 1.765783 22 H 4.561740 5.410435 5.132420 4.057026 4.327889 23 H 3.055602 3.533381 3.975456 2.400540 4.373532 24 O 3.750460 4.012968 4.601494 2.822806 5.523847 25 C 4.648158 4.669376 5.615108 3.879170 6.571207 26 H 4.773706 4.543690 5.733984 4.090344 7.025342 27 C 6.084927 6.173399 6.997561 5.224156 7.828219 28 H 6.357472 6.611921 7.242274 5.486913 7.752239 29 H 6.857027 6.826189 7.823497 6.077308 8.685295 30 H 6.380748 6.467630 7.196208 5.427713 8.204073 31 H 4.733257 4.741907 5.780115 4.155718 6.479776 32 Br 4.579339 4.886058 5.270740 5.029457 4.359112 21 22 23 24 25 21 H 0.000000 22 H 3.811639 0.000000 23 H 4.187032 2.513393 0.000000 24 O 5.629044 3.568272 1.545451 0.000000 25 C 6.437539 4.370010 2.320854 1.369938 0.000000 26 H 7.002963 5.372320 3.088826 2.089446 1.122514 27 C 7.650410 4.947720 3.503513 2.431549 1.544057 28 H 7.459667 4.359107 3.491339 2.717368 2.181513 29 H 8.388957 5.803447 4.324516 3.380742 2.210688 30 H 8.238209 5.486462 4.066774 2.711377 2.183845 31 H 6.060371 4.200314 2.267103 2.082244 1.119824 32 Br 2.832683 4.486503 4.269615 5.732531 5.937773 26 27 28 29 30 26 H 0.000000 27 C 2.148342 0.000000 28 H 3.072445 1.097369 0.000000 29 H 2.469469 1.100161 1.781508 0.000000 30 H 2.521468 1.098510 1.768838 1.780226 0.000000 31 H 1.764366 2.147696 2.507894 2.481192 3.073831 32 Br 6.416471 7.113344 6.983725 7.519298 7.979013 31 32 31 H 0.000000 32 Br 5.131925 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004791 0.842769 -1.808503 2 1 0 0.853733 0.310702 -2.262280 3 6 0 0.502897 2.216754 -1.332880 4 1 0 1.002919 2.740318 -2.158520 5 1 0 -0.332355 2.866806 -1.039532 6 6 0 1.476779 2.058501 -0.157199 7 6 0 0.892407 1.225958 1.003042 8 6 0 0.290867 -0.094903 0.515747 9 6 0 -0.546455 -0.032012 -0.673659 10 1 0 -0.803194 -1.035075 -1.033590 11 6 0 -0.115570 -1.064505 1.599494 12 1 0 0.663772 -1.172511 2.358651 13 1 0 -1.021301 -0.687368 2.093420 14 1 0 -0.350465 -2.048160 1.185648 15 1 0 1.708665 0.987788 1.694451 16 6 0 -0.173853 2.015914 1.809075 17 1 0 -0.367858 1.538783 2.775658 18 1 0 0.194764 3.028474 2.008414 19 1 0 -1.132199 2.082907 1.290458 20 1 0 1.785659 3.040987 0.222910 21 1 0 2.379861 1.548247 -0.509648 22 1 0 -0.759246 0.956043 -2.589045 23 1 0 -1.630603 0.362263 -0.307531 24 8 0 -3.126877 0.521423 0.044962 25 6 0 -3.581791 -0.749551 0.278214 26 1 0 -3.906839 -0.922082 1.338693 27 6 0 -4.785070 -1.131736 -0.610700 28 1 0 -4.508007 -1.070111 -1.670726 29 1 0 -5.149394 -2.149640 -0.406998 30 1 0 -5.616502 -0.432295 -0.448753 31 1 0 -2.801397 -1.534279 0.107352 32 35 0 2.314714 -1.265895 -0.192700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8158987 0.3650580 0.3197974 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1074.5894069154 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.38D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.997153 0.058544 -0.009164 0.046635 Ang= 8.65 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14546412. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2195. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1342 1136. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2195. Iteration 1 A^-1*A deviation from orthogonality is 4.16D-15 for 1483 1426. Error on total polarization charges = 0.01169 SCF Done: E(RB3LYP) = -3040.12610421 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19767187D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262588. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.47D+02 1.54D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.64D+01 1.10D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.96D-01 1.07D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.68D-03 6.04D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.26D-06 2.74D-04. 52 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.35D-09 5.27D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.54D-12 1.57D-07. 3 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.25D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 538 with 99 vectors. Isotropic polarizability for W= 0.000000 205.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001120435 -0.001329761 -0.001301246 2 1 -0.000459559 -0.000811905 -0.000012450 3 6 0.000431918 0.000556864 -0.000829741 4 1 -0.000382742 0.000240679 0.000852534 5 1 -0.002841489 0.000332249 -0.001834292 6 6 0.000162299 0.000060709 0.000215712 7 6 -0.000278711 -0.000549690 0.000822508 8 6 0.000927989 0.000082702 -0.001683371 9 6 0.003294239 0.000455885 0.000831908 10 1 -0.000249542 0.000570225 0.000940679 11 6 0.000064628 0.000244402 -0.000038998 12 1 0.000036007 -0.000059229 0.000087404 13 1 -0.000062681 -0.001169531 -0.000216892 14 1 -0.000047763 -0.000048141 0.000019596 15 1 0.000122341 0.000024019 -0.000118641 16 6 -0.000631294 0.002364251 -0.000157799 17 1 0.000155455 0.000386965 0.000294555 18 1 0.000065477 -0.000252728 -0.000092125 19 1 -0.000504800 -0.002131533 0.000409612 20 1 0.000071537 0.000177556 -0.000220631 21 1 0.000237283 -0.000197458 0.000018277 22 1 0.000592263 0.000026482 -0.000185502 23 1 -0.001731556 0.001051643 0.001223797 24 8 0.002195114 0.000580288 0.001178221 25 6 -0.000375499 -0.001763462 -0.001305368 26 1 0.000708589 0.000600930 0.000357150 27 6 0.000161521 -0.000236261 -0.000492629 28 1 -0.000071079 -0.000302337 0.000593036 29 1 -0.000146945 0.000013950 0.000043737 30 1 0.000043711 0.000113560 0.000070111 31 1 -0.000093956 0.000359666 -0.000257337 32 35 -0.000272321 0.000609012 0.000788186 ------------------------------------------------------------------- Cartesian Forces: Max 0.003294239 RMS 0.000858196 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010969645 RMS 0.001274111 Search for a saddle point. Step number 18 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01812 -0.00204 -0.00022 0.00273 0.00323 Eigenvalues --- 0.00367 0.00409 0.00522 0.00604 0.01264 Eigenvalues --- 0.01449 0.01821 0.02352 0.03173 0.03553 Eigenvalues --- 0.03859 0.03929 0.03994 0.04106 0.04254 Eigenvalues --- 0.04392 0.04509 0.04533 0.04573 0.04749 Eigenvalues --- 0.04833 0.04915 0.05012 0.05119 0.05410 Eigenvalues --- 0.05618 0.05786 0.06243 0.06340 0.06534 Eigenvalues --- 0.07020 0.07199 0.07275 0.07793 0.07990 Eigenvalues --- 0.08698 0.10263 0.10552 0.11320 0.11969 Eigenvalues --- 0.12040 0.12279 0.12554 0.12636 0.12974 Eigenvalues --- 0.14482 0.14676 0.15130 0.15150 0.16262 Eigenvalues --- 0.16472 0.18126 0.19003 0.20266 0.20945 Eigenvalues --- 0.23337 0.24081 0.24703 0.25572 0.26158 Eigenvalues --- 0.26617 0.27254 0.27425 0.27591 0.29237 Eigenvalues --- 0.30690 0.32414 0.32631 0.32968 0.33012 Eigenvalues --- 0.33084 0.33325 0.33361 0.33442 0.33506 Eigenvalues --- 0.33685 0.33772 0.33953 0.34071 0.34188 Eigenvalues --- 0.34425 0.35039 0.35120 0.35455 0.42388 Eigenvectors required to have negative eigenvalues: R25 R16 R18 D59 R14 1 0.65935 -0.57535 -0.25294 -0.12122 0.12002 D55 D68 D38 D41 D57 1 0.08197 0.07711 0.07701 0.07569 0.07538 RFO step: Lambda0=3.088064289D-05 Lambda=-7.96933967D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.25055568 RMS(Int)= 0.01616653 Iteration 2 RMS(Cart)= 0.07961638 RMS(Int)= 0.00186931 Iteration 3 RMS(Cart)= 0.00259058 RMS(Int)= 0.00152449 Iteration 4 RMS(Cart)= 0.00000617 RMS(Int)= 0.00152449 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00152449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07845 -0.00000 0.00000 -0.00005 -0.00005 2.07840 R2 2.90438 -0.00134 0.00000 -0.00009 -0.00023 2.90415 R3 2.90120 -0.00236 0.00000 -0.00242 -0.00125 2.89995 R4 2.07511 -0.00016 0.00000 -0.00033 -0.00033 2.07478 R5 2.07511 0.00022 0.00000 0.00013 0.00013 2.07524 R6 2.07549 0.00071 0.00000 0.00228 0.00228 2.07777 R7 2.90042 0.00100 0.00000 -0.00015 -0.00113 2.89929 R8 2.91581 -0.00054 0.00000 -0.00167 -0.00286 2.91295 R9 2.07454 0.00012 0.00000 0.00042 0.00042 2.07497 R10 2.07021 -0.00007 0.00000 0.00110 0.00110 2.07131 R11 2.89318 -0.00180 0.00000 -0.00541 -0.00524 2.88794 R12 2.07100 0.00000 0.00000 0.00028 0.00028 2.07128 R13 2.93403 -0.00071 0.00000 0.00204 0.00204 2.93607 R14 2.75132 -0.00135 0.00000 -0.00021 0.00082 2.75214 R15 2.85332 -0.00067 0.00000 0.00465 0.00465 2.85796 R16 4.61692 0.00095 0.00000 -0.04353 -0.04353 4.57339 R17 2.07147 0.00039 0.00000 0.00056 0.00056 2.07203 R18 2.28718 -0.00150 0.00000 0.00176 0.00177 2.28895 R19 2.06608 -0.00002 0.00000 -0.00045 -0.00045 2.06563 R20 2.07573 0.00029 0.00000 -0.00092 -0.00092 2.07481 R21 2.06493 0.00005 0.00000 0.00055 0.00055 2.06548 R22 2.06972 0.00014 0.00000 0.00074 0.00074 2.07046 R23 2.07086 0.00008 0.00000 0.00089 0.00089 2.07175 R24 2.06307 0.00162 0.00000 0.00406 0.00406 2.06713 R25 2.92048 -0.00056 0.00000 -0.05786 -0.05787 2.86261 R26 2.58881 -0.00050 0.00000 0.00813 0.00813 2.59694 R27 2.12124 0.00016 0.00000 -0.00111 -0.00111 2.12014 R28 2.91785 0.00025 0.00000 -0.00209 -0.00209 2.91575 R29 2.11616 -0.00003 0.00000 -0.00021 -0.00021 2.11595 R30 2.07373 0.00063 0.00000 0.00002 0.00002 2.07375 R31 2.07900 0.00013 0.00000 -0.00023 -0.00023 2.07877 R32 2.07588 -0.00009 0.00000 -0.00026 -0.00026 2.07562 A1 1.88598 0.00137 0.00000 0.02001 0.01936 1.90534 A2 1.88228 0.00106 0.00000 0.01767 0.01766 1.89994 A3 1.86887 -0.00066 0.00000 0.00156 0.00196 1.87083 A4 1.97905 -0.00332 0.00000 -0.02386 -0.02174 1.95731 A5 1.93184 0.00045 0.00000 -0.01033 -0.01114 1.92069 A6 1.91174 0.00125 0.00000 -0.00252 -0.00415 1.90759 A7 1.91892 -0.00085 0.00000 0.00413 0.00443 1.92335 A8 1.94476 -0.00218 0.00000 -0.02189 -0.02200 1.92276 A9 1.92892 0.00227 0.00000 0.00916 0.00880 1.93772 A10 1.83891 0.00135 0.00000 0.01039 0.01037 1.84928 A11 1.91364 -0.00067 0.00000 0.00159 0.00112 1.91476 A12 1.91663 0.00001 0.00000 -0.00325 -0.00266 1.91397 A13 1.97286 -0.00200 0.00000 -0.00485 -0.00499 1.96787 A14 1.92994 0.00083 0.00000 -0.00228 -0.00222 1.92772 A15 1.90144 0.00035 0.00000 0.00547 0.00545 1.90689 A16 1.90614 -0.00018 0.00000 -0.00423 -0.00401 1.90213 A17 1.87844 0.00141 0.00000 0.00642 0.00625 1.88468 A18 1.87161 -0.00032 0.00000 0.00001 0.00000 1.87161 A19 1.95517 0.00124 0.00000 0.00140 0.00114 1.95631 A20 1.88554 0.00043 0.00000 0.00389 0.00363 1.88917 A21 1.95620 -0.00068 0.00000 -0.00458 -0.00464 1.95157 A22 1.88173 0.00032 0.00000 0.01220 0.01238 1.89411 A23 1.91172 -0.00162 0.00000 -0.02965 -0.02982 1.88191 A24 1.86978 0.00035 0.00000 0.01904 0.01920 1.88898 A25 2.03612 -0.00147 0.00000 -0.02182 -0.01992 2.01620 A26 2.01676 0.00081 0.00000 0.00204 0.00073 2.01749 A27 1.75212 0.00075 0.00000 0.01153 0.01151 1.76362 A28 2.04799 0.00014 0.00000 0.00034 -0.00093 2.04707 A29 1.83405 0.00048 0.00000 0.01750 0.01754 1.85158 A30 1.69444 -0.00032 0.00000 0.00290 0.00313 1.69757 A31 2.00643 0.00355 0.00000 0.01075 0.00655 2.01298 A32 1.94204 -0.00081 0.00000 0.01442 0.01784 1.95989 A33 1.93866 -0.00354 0.00000 -0.08301 -0.08335 1.85531 A34 1.94273 -0.00128 0.00000 0.00960 0.00898 1.95170 A35 1.85678 -0.00047 0.00000 -0.02858 -0.03108 1.82570 A36 1.75953 0.00225 0.00000 0.08060 0.08191 1.84144 A37 1.94974 0.00019 0.00000 -0.00186 -0.00187 1.94787 A38 1.90099 -0.00128 0.00000 0.00584 0.00584 1.90683 A39 1.94346 0.00007 0.00000 -0.00239 -0.00240 1.94105 A40 1.88542 0.00074 0.00000 -0.00329 -0.00329 1.88214 A41 1.90422 0.00004 0.00000 -0.00383 -0.00385 1.90037 A42 1.87772 0.00026 0.00000 0.00584 0.00583 1.88355 A43 1.93709 0.00003 0.00000 -0.00305 -0.00313 1.93395 A44 1.91086 0.00037 0.00000 0.00480 0.00484 1.91570 A45 1.96866 -0.00180 0.00000 -0.02693 -0.02699 1.94167 A46 1.87714 0.00003 0.00000 0.00022 0.00023 1.87737 A47 1.86552 0.00117 0.00000 0.00585 0.00568 1.87120 A48 1.90180 0.00029 0.00000 0.02064 0.02070 1.92250 A49 1.83878 0.00433 0.00000 -0.01632 -0.01632 1.82246 A50 1.98189 -0.00068 0.00000 -0.00058 -0.00058 1.98131 A51 1.97186 -0.00033 0.00000 -0.00149 -0.00149 1.97037 A52 1.97441 0.00032 0.00000 -0.00550 -0.00549 1.96891 A53 1.85478 0.00117 0.00000 0.00009 0.00009 1.85486 A54 1.81135 -0.00039 0.00000 0.00209 0.00208 1.81343 A55 1.85646 -0.00001 0.00000 0.00631 0.00631 1.86277 A56 1.92352 -0.00022 0.00000 0.00261 0.00261 1.92613 A57 1.96112 0.00008 0.00000 -0.00106 -0.00106 1.96006 A58 1.92555 -0.00008 0.00000 -0.00034 -0.00034 1.92521 A59 1.89065 -0.00000 0.00000 -0.00158 -0.00158 1.88907 A60 1.87313 0.00019 0.00000 0.00056 0.00056 1.87369 A61 1.88722 0.00005 0.00000 -0.00019 -0.00019 1.88703 A62 3.35687 -0.01097 0.00000 -0.23433 -0.23656 3.12031 A63 3.01562 0.00066 0.00000 0.07737 0.08002 3.09563 D1 0.92653 0.00006 0.00000 -0.00567 -0.00579 0.92074 D2 2.95868 -0.00012 0.00000 -0.00347 -0.00355 2.95513 D3 -1.18839 -0.00002 0.00000 -0.01634 -0.01597 -1.20436 D4 3.01200 0.00026 0.00000 0.01534 0.01581 3.02781 D5 -1.23904 0.00008 0.00000 0.01754 0.01805 -1.22099 D6 0.89708 0.00018 0.00000 0.00467 0.00563 0.90271 D7 -1.11473 -0.00021 0.00000 -0.01358 -0.01324 -1.12797 D8 0.91742 -0.00038 0.00000 -0.01138 -0.01100 0.90641 D9 3.05353 -0.00029 0.00000 -0.02425 -0.02342 3.03011 D10 1.26830 0.00043 0.00000 -0.00921 -0.00871 1.25959 D11 -0.96027 -0.00008 0.00000 -0.04456 -0.04370 -1.00397 D12 -2.90557 -0.00034 0.00000 -0.10327 -0.10370 -3.00927 D13 -0.81928 0.00005 0.00000 -0.03159 -0.03132 -0.85059 D14 -3.04785 -0.00047 0.00000 -0.06693 -0.06630 -3.11415 D15 1.29004 -0.00072 0.00000 -0.12565 -0.12630 1.16373 D16 -2.98670 0.00091 0.00000 0.00109 0.00124 -2.98546 D17 1.06791 0.00039 0.00000 -0.03426 -0.03375 1.03416 D18 -0.87738 0.00014 0.00000 -0.09297 -0.09375 -0.97113 D19 -0.93821 -0.00064 0.00000 0.00039 0.00076 -0.93746 D20 -3.08137 0.00041 0.00000 0.01111 0.01116 -3.07021 D21 1.14910 0.00010 0.00000 0.00913 0.00917 1.15827 D22 -3.05626 -0.00061 0.00000 -0.01173 -0.01130 -3.06756 D23 1.08376 0.00044 0.00000 -0.00101 -0.00090 1.08286 D24 -0.96895 0.00013 0.00000 -0.00298 -0.00289 -0.97184 D25 1.21429 -0.00185 0.00000 -0.02330 -0.02292 1.19137 D26 -0.92887 -0.00080 0.00000 -0.01258 -0.01252 -0.94139 D27 -2.98159 -0.00111 0.00000 -0.01456 -0.01451 -2.99610 D28 0.86880 -0.00091 0.00000 0.00621 0.00598 0.87478 D29 2.93885 0.00049 0.00000 0.02453 0.02430 2.96315 D30 -1.28836 0.00080 0.00000 0.04766 0.04748 -1.24088 D31 3.02514 -0.00136 0.00000 -0.00328 -0.00327 3.02188 D32 -1.18799 0.00004 0.00000 0.01504 0.01505 -1.17294 D33 0.86799 0.00035 0.00000 0.03817 0.03823 0.90622 D34 -1.23169 -0.00107 0.00000 -0.00200 -0.00198 -1.23367 D35 0.83836 0.00033 0.00000 0.01632 0.01633 0.85469 D36 2.89434 0.00064 0.00000 0.03945 0.03951 2.93385 D37 -0.78158 0.00124 0.00000 -0.02566 -0.02635 -0.80793 D38 2.98718 0.00195 0.00000 0.00350 0.00326 2.99044 D39 1.18777 0.00167 0.00000 -0.00659 -0.00674 1.18103 D40 -2.85388 -0.00022 0.00000 -0.03905 -0.03952 -2.89341 D41 0.91487 0.00050 0.00000 -0.00988 -0.00991 0.90496 D42 -0.88454 0.00021 0.00000 -0.01997 -0.01991 -0.90445 D43 1.40035 0.00004 0.00000 -0.05261 -0.05298 1.34737 D44 -1.11408 0.00076 0.00000 -0.02344 -0.02337 -1.13745 D45 -2.91348 0.00048 0.00000 -0.03353 -0.03337 -2.94685 D46 -2.86005 -0.00020 0.00000 0.02485 0.02507 -2.83498 D47 -0.79049 0.00009 0.00000 0.02628 0.02647 -0.76402 D48 1.33025 -0.00049 0.00000 0.03792 0.03803 1.36828 D49 1.24180 -0.00011 0.00000 0.04836 0.04822 1.29002 D50 -2.97182 0.00017 0.00000 0.04979 0.04962 -2.92221 D51 -0.85108 -0.00040 0.00000 0.06143 0.06118 -0.78990 D52 -0.79470 0.00016 0.00000 0.03893 0.03899 -0.75571 D53 1.27486 0.00044 0.00000 0.04036 0.04039 1.31525 D54 -2.88759 -0.00013 0.00000 0.05200 0.05196 -2.83563 D55 0.76094 -0.00010 0.00000 0.04493 0.04449 0.80543 D56 2.98917 0.00065 0.00000 0.08272 0.08379 3.07297 D57 -1.39261 0.00245 0.00000 0.16598 0.16685 -1.22576 D58 -3.01921 -0.00060 0.00000 0.01565 0.01480 -3.00441 D59 -0.79098 0.00015 0.00000 0.05345 0.05410 -0.73687 D60 1.11043 0.00196 0.00000 0.13670 0.13716 1.24759 D61 -1.16135 -0.00063 0.00000 0.03012 0.02912 -1.13223 D62 1.06688 0.00013 0.00000 0.06792 0.06842 1.13531 D63 2.96829 0.00193 0.00000 0.15117 0.15148 3.11977 D64 -0.81414 -0.00057 0.00000 -0.04047 -0.04026 -0.85440 D65 1.26712 -0.00036 0.00000 -0.04191 -0.04171 1.22542 D66 -2.94814 -0.00081 0.00000 -0.03247 -0.03227 -2.98041 D67 2.95901 0.00074 0.00000 -0.00289 -0.00309 2.95593 D68 -1.24290 0.00095 0.00000 -0.00433 -0.00454 -1.24744 D69 0.82502 0.00050 0.00000 0.00510 0.00490 0.82992 D70 1.02053 0.00032 0.00000 -0.02529 -0.02529 0.99524 D71 3.10180 0.00053 0.00000 -0.02673 -0.02674 3.07506 D72 -1.11346 0.00009 0.00000 -0.01729 -0.01730 -1.13077 D73 2.47307 0.00079 0.00000 0.21998 0.20513 2.67820 D74 -1.52171 -0.00178 0.00000 0.04624 0.05575 -1.46596 D75 0.46552 -0.00001 0.00000 0.13513 0.14047 0.60599 D76 2.00790 -0.00040 0.00000 -0.12063 -0.12063 1.88727 D77 -2.16134 0.00039 0.00000 -0.12208 -0.12208 -2.28342 D78 -0.05079 0.00036 0.00000 -0.11898 -0.11898 -0.16978 D79 1.04279 0.00021 0.00000 0.00006 0.00006 1.04286 D80 -3.13004 0.00010 0.00000 -0.00084 -0.00084 -3.13088 D81 -1.02263 0.00017 0.00000 -0.00204 -0.00204 -1.02467 D82 -3.05586 -0.00002 0.00000 -0.00158 -0.00158 -3.05743 D83 -0.94550 -0.00013 0.00000 -0.00248 -0.00248 -0.94799 D84 1.16190 -0.00006 0.00000 -0.00368 -0.00368 1.15822 D85 -1.13348 0.00003 0.00000 0.00345 0.00346 -1.13002 D86 0.97687 -0.00008 0.00000 0.00255 0.00255 0.97943 D87 3.08428 -0.00001 0.00000 0.00135 0.00135 3.08563 Item Value Threshold Converged? Maximum Force 0.010970 0.000450 NO RMS Force 0.001274 0.000300 NO Maximum Displacement 1.181266 0.001800 NO RMS Displacement 0.319288 0.001200 NO Predicted change in Energy=-4.530202D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115034 0.039173 0.224776 2 1 0 0.043662 0.211724 1.308652 3 6 0 1.593522 0.063987 -0.193845 4 1 0 2.175010 -0.630921 0.426600 5 1 0 1.700566 -0.292513 -1.228433 6 6 0 2.176356 1.477980 -0.072145 7 6 0 1.348785 2.531522 -0.834570 8 6 0 -0.139199 2.448369 -0.496211 9 6 0 -0.710322 1.108673 -0.503174 10 1 0 -1.759925 1.111352 -0.186041 11 6 0 -0.996203 3.570295 -1.038510 12 1 0 -0.561921 4.549595 -0.821237 13 1 0 -1.074275 3.471490 -2.129205 14 1 0 -2.006879 3.531711 -0.624141 15 1 0 1.715039 3.525340 -0.552507 16 6 0 1.495857 2.378064 -2.373663 17 1 0 1.172751 3.289739 -2.888332 18 1 0 2.548112 2.208441 -2.630388 19 1 0 0.878880 1.557381 -2.751007 20 1 0 3.210097 1.499953 -0.441679 21 1 0 2.202923 1.768326 0.984454 22 1 0 -0.316236 -0.950470 0.024649 23 1 0 -0.725838 0.789336 -1.671477 24 8 0 -0.746244 0.316598 -3.110505 25 6 0 -1.901794 0.849490 -3.629411 26 1 0 -1.722731 1.689214 -4.351574 27 6 0 -2.758455 -0.191259 -4.380188 28 1 0 -3.046620 -1.007041 -3.705129 29 1 0 -3.675293 0.247767 -4.800597 30 1 0 -2.183515 -0.635332 -5.203995 31 1 0 -2.560147 1.304125 -2.846065 32 35 0 -0.129454 3.161244 1.816526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099842 0.000000 3 C 1.536810 2.163651 0.000000 4 H 2.175605 2.455751 1.098170 0.000000 5 H 2.176177 3.071870 1.099510 1.754637 0.000000 6 C 2.531279 2.838730 1.534237 2.167074 2.167492 7 C 2.975929 3.417339 2.561084 3.503461 2.872986 8 C 2.527584 2.879852 2.962942 3.960955 3.381319 9 C 1.534587 2.157713 2.548480 3.495113 2.881268 10 H 2.198593 2.509255 3.513209 4.346787 3.877166 11 C 3.911465 4.227349 4.440082 5.463822 4.714861 12 H 4.679350 4.870347 5.015998 5.990462 5.360099 13 H 4.328566 4.867721 4.740657 5.824067 4.762231 14 H 4.173847 4.354620 5.017285 5.993309 5.360504 15 H 3.913763 4.151802 3.482007 4.294733 3.877252 16 C 3.758852 4.512354 3.180581 4.166138 2.912977 17 H 4.623460 5.325756 4.224072 5.231144 3.983262 18 H 4.333308 5.076927 3.383293 4.188837 2.989746 19 H 3.426909 4.357661 3.046312 4.070111 2.532885 20 H 3.486754 3.840508 2.176405 2.523080 2.471963 21 H 2.815379 2.681514 2.159752 2.463405 3.065337 22 H 1.097925 1.768866 2.173485 2.543617 2.463862 23 H 2.205808 3.131602 2.844109 3.851490 2.693348 24 O 3.455845 4.490423 3.747695 4.684296 3.146441 25 C 4.424813 5.345653 4.963604 5.938280 4.477261 26 H 5.200289 6.110751 5.561080 6.588350 5.039863 27 C 5.432838 6.354301 6.044031 6.901998 5.461380 28 H 5.151192 6.014419 5.916683 6.669189 5.401884 29 H 6.297973 7.152261 7.001167 7.894411 6.477045 30 H 5.933789 6.934868 6.313213 7.120419 5.568546 31 H 4.264595 5.023428 5.081848 6.072599 4.829044 32 Br 3.512943 2.997928 4.074707 4.650050 4.954714 6 7 8 9 10 6 C 0.000000 7 C 1.541466 0.000000 8 C 2.546229 1.528233 0.000000 9 C 2.941953 2.524726 1.456370 0.000000 10 H 3.954959 3.478728 2.123812 1.096470 0.000000 11 C 3.921324 2.572860 1.512370 2.535329 2.712264 12 H 4.182598 2.779136 2.167830 3.458775 3.695971 13 H 4.332687 2.903590 2.141918 2.891252 3.133090 14 H 4.692757 3.507868 2.162920 2.750782 2.472055 15 H 2.152963 1.096073 2.145048 3.424192 4.247001 16 C 2.563243 1.553701 2.490617 3.158687 4.121937 17 H 3.495798 2.196319 2.855058 3.740586 4.544044 18 H 2.686333 2.183514 3.440046 4.043751 5.073227 19 H 2.977592 2.200566 2.629534 2.789203 3.706925 20 H 1.098025 2.164020 3.481415 3.940377 4.991742 21 H 1.096088 2.149621 2.853132 3.336942 4.183998 22 H 3.481344 3.954089 3.443072 2.161938 2.525814 23 H 3.384498 2.835433 2.116077 1.211259 1.838356 24 O 4.372874 3.804590 3.427460 2.725224 3.195571 25 C 5.447977 4.605066 3.934475 3.355612 3.456225 26 H 5.793187 4.744788 4.236474 4.021465 4.205589 27 C 6.760026 6.070779 5.377119 4.573391 4.503856 28 H 6.830329 6.330965 5.539866 4.493000 4.304318 29 H 7.623220 6.796047 5.989520 5.291507 5.070359 30 H 7.057652 6.449650 5.987627 5.225856 5.330122 31 H 5.491751 4.564248 3.562597 2.991519 2.784465 32 Br 3.423042 3.100008 2.420132 3.151423 3.297085 11 12 13 14 15 11 C 0.000000 12 H 1.093086 0.000000 13 H 1.097940 1.770762 0.000000 14 H 1.093003 1.778436 1.771608 0.000000 15 H 2.754824 2.511147 3.204550 3.722612 0.000000 16 C 3.068291 3.370463 2.803732 4.081774 2.163536 17 H 2.864422 2.978121 2.378745 3.910902 2.409493 18 H 4.117147 4.292592 3.868871 5.150147 2.597273 19 H 3.240433 3.840998 2.804508 4.092572 3.066827 20 H 4.726044 4.865440 5.009046 5.601622 2.519857 21 H 4.192122 4.317446 4.830700 4.839374 2.384823 22 H 4.693610 5.570153 4.976690 4.834165 4.948946 23 H 2.864869 3.858668 2.743149 3.202904 3.833495 24 O 3.865512 4.815909 3.320225 4.255368 4.785111 25 C 3.864665 4.834447 3.132138 4.029516 5.450595 26 H 3.878492 4.689620 2.921631 4.167648 5.442658 27 C 5.331193 6.321913 4.617263 5.341653 6.962499 28 H 5.680411 6.735486 5.141102 5.583352 7.290741 29 H 5.689464 6.635820 4.928896 5.568723 7.605552 30 H 6.037240 6.980087 5.248880 6.194394 7.358414 31 H 3.293736 4.315774 2.723816 3.194556 5.335861 32 Br 3.011612 3.012032 4.069119 3.101423 3.024407 16 17 18 19 20 16 C 0.000000 17 H 1.095643 0.000000 18 H 1.096322 1.768434 0.000000 19 H 1.093879 1.762465 1.795763 0.000000 20 H 2.728051 3.652427 2.393873 3.281901 0.000000 21 H 3.485495 4.286540 3.657861 3.968786 1.766431 22 H 4.484944 5.355550 5.023190 3.927071 4.319382 23 H 2.820115 3.367103 3.694877 2.080960 4.184372 24 O 3.133623 3.545626 3.829146 2.076007 4.916868 25 C 3.931600 3.994601 4.758830 3.000809 6.059387 26 H 3.840047 3.617537 4.633809 3.057380 6.297293 27 C 5.359732 5.458696 6.081119 4.352261 7.348174 28 H 5.819437 6.077217 6.541822 4.784994 7.488768 29 H 6.096636 6.034391 6.876396 5.162983 8.244801 30 H 5.534358 5.659770 6.090878 4.494820 7.505342 31 H 4.222284 4.228354 5.192169 3.449650 6.254210 32 Br 4.562092 4.883434 5.277522 4.944843 4.360273 21 22 23 24 25 21 H 0.000000 22 H 3.828739 0.000000 23 H 4.073086 2.464051 0.000000 24 O 5.251075 3.408748 1.514826 0.000000 25 C 6.243454 4.371041 2.284731 1.374240 0.000000 26 H 6.624970 5.300707 2.997749 2.092333 1.121928 27 C 7.565357 5.093468 3.525651 2.432901 1.542949 28 H 7.566542 4.622709 3.570539 2.719804 2.182445 29 H 8.386438 6.000169 4.334048 3.382378 2.208856 30 H 7.957092 5.561004 4.078381 2.711941 2.182517 31 H 6.129861 4.284779 2.238159 2.082159 1.119711 32 Br 2.841223 4.489088 4.260022 5.722593 6.176052 26 27 28 29 30 26 H 0.000000 27 C 2.147026 0.000000 28 H 3.072518 1.097381 0.000000 29 H 2.468175 1.100037 1.780400 0.000000 30 H 2.518424 1.098370 1.769101 1.779887 0.000000 31 H 1.765253 2.151519 2.513193 2.485888 3.076229 32 Br 6.538415 7.519986 7.508205 8.052803 8.241412 31 32 31 H 0.000000 32 Br 5.576461 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025139 1.031029 -1.708850 2 1 0 0.997987 0.805734 -2.169786 3 6 0 0.143328 2.324670 -0.887687 4 1 0 0.561942 3.129626 -1.506383 5 1 0 -0.853691 2.669187 -0.577550 6 6 0 1.024309 2.112201 0.350301 7 6 0 0.558334 0.925708 1.217029 8 6 0 0.344312 -0.341233 0.389652 9 6 0 -0.404083 -0.163994 -0.847080 10 1 0 -0.462475 -1.093941 -1.425039 11 6 0 0.085240 -1.603042 1.182106 12 1 0 0.818215 -1.733261 1.982498 13 1 0 -0.909326 -1.543115 1.643320 14 1 0 0.104501 -2.485709 0.537759 15 1 0 1.331212 0.724885 1.967833 16 6 0 -0.770256 1.239319 1.958974 17 1 0 -0.926585 0.541466 2.789031 18 1 0 -0.729785 2.250694 2.380167 19 1 0 -1.630175 1.143992 1.289629 20 1 0 1.043475 3.019878 0.967888 21 1 0 2.054200 1.914506 0.031477 22 1 0 -0.696642 1.167793 -2.524796 23 1 0 -1.537787 0.065714 -0.487778 24 8 0 -2.967984 0.387224 -0.105855 25 6 0 -3.548478 -0.839491 0.110323 26 1 0 -3.754053 -1.053111 1.192370 27 6 0 -4.894059 -1.005010 -0.626364 28 1 0 -4.752771 -0.894163 -1.708951 29 1 0 -5.355221 -1.985797 -0.438042 30 1 0 -5.601566 -0.227916 -0.307032 31 1 0 -2.897161 -1.690971 -0.212974 32 35 0 2.615910 -0.854407 -0.268778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9602572 0.3464060 0.3168895 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1082.1720979789 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.38D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.993441 -0.102529 0.015133 -0.048318 Ang= -13.13 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= 14322675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 166. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1410 162. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 166. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-14 for 1800 1771. Error on total polarization charges = 0.01163 SCF Done: E(RB3LYP) = -3040.12757063 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19767752D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262581. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.17D+02 1.39D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.12D+01 1.24D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.42D-01 1.15D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.56D-03 6.14D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.34D-06 2.92D-04. 52 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.45D-09 5.46D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.52D-12 1.45D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.10D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 537 with 99 vectors. Isotropic polarizability for W= 0.000000 201.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001002212 -0.000640929 -0.000422389 2 1 0.000014653 -0.000217088 0.000041839 3 6 0.000462786 -0.000510637 -0.001265659 4 1 -0.000192963 0.000026981 0.000645653 5 1 -0.001964399 0.000671366 0.000721646 6 6 0.000148434 0.000083811 0.000333599 7 6 0.000466257 0.000952749 -0.000199373 8 6 0.000877446 0.000245627 -0.000289113 9 6 0.001204591 0.000210258 0.000357332 10 1 0.000157616 -0.000262527 0.000469463 11 6 -0.000154351 0.000276997 0.000311228 12 1 0.000138813 -0.000004759 0.000117065 13 1 -0.000153768 -0.001197596 -0.000015880 14 1 -0.000150295 0.000043132 -0.000110486 15 1 -0.000173556 0.000216487 0.000258388 16 6 0.001558170 0.003224900 0.000842987 17 1 0.000650002 0.001028942 0.000137778 18 1 0.000603380 0.000043212 0.000237732 19 1 0.000852571 -0.001248147 -0.002566689 20 1 0.000076472 0.000055499 -0.000016986 21 1 0.000064914 -0.000337192 -0.000079865 22 1 0.000029996 -0.000088947 0.000167191 23 1 -0.000001695 0.000211840 0.002082695 24 8 -0.003432406 -0.001913291 -0.001567676 25 6 -0.000602402 -0.001119438 -0.001913268 26 1 0.000551350 0.000243394 0.000819690 27 6 0.000169584 -0.000409274 -0.000089712 28 1 -0.000070067 -0.000246217 0.000508952 29 1 -0.000031062 0.000117931 0.000024297 30 1 0.000070722 0.000187524 0.000191328 31 1 0.000123821 0.000009812 -0.000381077 32 35 -0.000292401 0.000345578 0.000649310 ------------------------------------------------------------------- Cartesian Forces: Max 0.003432406 RMS 0.000851079 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009861398 RMS 0.001603904 Search for a saddle point. Step number 19 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01911 -0.00041 0.00033 0.00201 0.00324 Eigenvalues --- 0.00340 0.00424 0.00604 0.01165 0.01423 Eigenvalues --- 0.01458 0.01884 0.02797 0.03193 0.03807 Eigenvalues --- 0.04009 0.04029 0.04064 0.04329 0.04477 Eigenvalues --- 0.04520 0.04534 0.04602 0.04671 0.04770 Eigenvalues --- 0.04827 0.05213 0.05371 0.05437 0.05674 Eigenvalues --- 0.05928 0.05938 0.06363 0.06568 0.06837 Eigenvalues --- 0.07236 0.07498 0.07770 0.07896 0.08799 Eigenvalues --- 0.08967 0.09794 0.10549 0.10689 0.12130 Eigenvalues --- 0.12281 0.12432 0.12585 0.13043 0.13744 Eigenvalues --- 0.14486 0.14657 0.15240 0.16362 0.16583 Eigenvalues --- 0.17839 0.17920 0.19251 0.20369 0.23260 Eigenvalues --- 0.24244 0.24655 0.25884 0.25931 0.26492 Eigenvalues --- 0.26708 0.27388 0.27561 0.28886 0.30410 Eigenvalues --- 0.30929 0.32444 0.32619 0.32989 0.33012 Eigenvalues --- 0.33125 0.33309 0.33313 0.33403 0.33478 Eigenvalues --- 0.33570 0.33641 0.33695 0.33961 0.33987 Eigenvalues --- 0.34303 0.34474 0.35074 0.37606 0.41860 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 -0.66265 0.56547 0.26712 -0.12557 0.11769 D55 D41 D68 D60 D38 1 -0.08762 -0.07131 -0.07111 0.07027 -0.06629 RFO step: Lambda0=7.539747965D-09 Lambda=-3.13719760D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18879623 RMS(Int)= 0.04232517 Iteration 2 RMS(Cart)= 0.13260192 RMS(Int)= 0.00861365 Iteration 3 RMS(Cart)= 0.02518608 RMS(Int)= 0.00042281 Iteration 4 RMS(Cart)= 0.00055590 RMS(Int)= 0.00013757 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00013757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07840 0.00000 0.00000 0.00031 0.00031 2.07871 R2 2.90415 0.00014 0.00000 -0.00527 -0.00514 2.89901 R3 2.89995 -0.00106 0.00000 -0.00971 -0.00979 2.89016 R4 2.07478 0.00004 0.00000 -0.00030 -0.00030 2.07447 R5 2.07524 0.00025 0.00000 0.00040 0.00040 2.07564 R6 2.07777 -0.00108 0.00000 -0.00372 -0.00372 2.07405 R7 2.89929 0.00199 0.00000 0.00309 0.00308 2.90236 R8 2.91295 0.00055 0.00000 0.00406 0.00414 2.91709 R9 2.07497 0.00008 0.00000 -0.00003 -0.00003 2.07493 R10 2.07131 -0.00017 0.00000 0.00051 0.00051 2.07182 R11 2.88794 0.00271 0.00000 0.00101 0.00090 2.88884 R12 2.07128 0.00020 0.00000 -0.00074 -0.00074 2.07054 R13 2.93607 0.00138 0.00000 0.00284 0.00284 2.93891 R14 2.75214 0.00315 0.00000 -0.00164 -0.00165 2.75049 R15 2.85796 -0.00060 0.00000 -0.00270 -0.00270 2.85526 R16 4.57339 0.00072 0.00000 0.00202 0.00202 4.57540 R17 2.07203 -0.00002 0.00000 -0.00008 -0.00008 2.07194 R18 2.28895 0.00111 0.00000 -0.01000 -0.01000 2.27895 R19 2.06563 0.00008 0.00000 -0.00021 -0.00021 2.06542 R20 2.07481 0.00013 0.00000 0.00134 0.00134 2.07615 R21 2.06548 0.00010 0.00000 -0.00014 -0.00014 2.06533 R22 2.07046 0.00060 0.00000 0.00123 0.00123 2.07170 R23 2.07175 0.00052 0.00000 0.00107 0.00107 2.07282 R24 2.06713 0.00134 0.00000 0.00313 0.00313 2.07026 R25 2.86261 0.00329 0.00000 0.02120 0.02120 2.88380 R26 2.59694 -0.00028 0.00000 -0.00160 -0.00160 2.59534 R27 2.12014 -0.00025 0.00000 -0.00388 -0.00388 2.11625 R28 2.91575 -0.00017 0.00000 0.00170 0.00170 2.91745 R29 2.11595 -0.00033 0.00000 0.00167 0.00167 2.11762 R30 2.07375 0.00051 0.00000 0.00389 0.00389 2.07764 R31 2.07877 0.00007 0.00000 0.00081 0.00081 2.07958 R32 2.07562 -0.00019 0.00000 0.00048 0.00048 2.07609 A1 1.90534 -0.00168 0.00000 0.01708 0.01741 1.92275 A2 1.89994 0.00057 0.00000 0.01517 0.01536 1.91530 A3 1.87083 0.00006 0.00000 0.00146 0.00138 1.87221 A4 1.95731 0.00100 0.00000 -0.02689 -0.02738 1.92993 A5 1.92069 0.00101 0.00000 -0.00096 -0.00122 1.91947 A6 1.90759 -0.00101 0.00000 -0.00437 -0.00439 1.90321 A7 1.92335 -0.00061 0.00000 0.00486 0.00493 1.92828 A8 1.92276 0.00011 0.00000 -0.03016 -0.03004 1.89272 A9 1.93772 -0.00112 0.00000 -0.00041 -0.00062 1.93710 A10 1.84928 0.00036 0.00000 0.01761 0.01756 1.86684 A11 1.91476 -0.00033 0.00000 -0.00248 -0.00237 1.91240 A12 1.91397 0.00169 0.00000 0.01140 0.01122 1.92519 A13 1.96787 0.00181 0.00000 0.00757 0.00728 1.97515 A14 1.92772 0.00120 0.00000 0.00212 0.00228 1.92999 A15 1.90689 -0.00242 0.00000 -0.00808 -0.00808 1.89881 A16 1.90213 -0.00176 0.00000 -0.00211 -0.00207 1.90006 A17 1.88468 0.00081 0.00000 0.00163 0.00175 1.88644 A18 1.87161 0.00027 0.00000 -0.00157 -0.00161 1.87000 A19 1.95631 -0.00315 0.00000 -0.00581 -0.00627 1.95004 A20 1.88917 0.00181 0.00000 0.00267 0.00266 1.89184 A21 1.95157 -0.00076 0.00000 0.00483 0.00500 1.95657 A22 1.89411 -0.00021 0.00000 -0.00702 -0.00681 1.88730 A23 1.88191 0.00514 0.00000 0.01923 0.01930 1.90120 A24 1.88898 -0.00289 0.00000 -0.01485 -0.01488 1.87410 A25 2.01620 0.00282 0.00000 0.01380 0.01339 2.02959 A26 2.01749 -0.00061 0.00000 0.00686 0.00721 2.02470 A27 1.76362 -0.00088 0.00000 -0.01191 -0.01198 1.75164 A28 2.04707 -0.00148 0.00000 -0.02255 -0.02243 2.02464 A29 1.85158 -0.00118 0.00000 0.00510 0.00528 1.85686 A30 1.69757 0.00084 0.00000 0.00946 0.00945 1.70702 A31 2.01298 -0.00182 0.00000 0.01597 0.01591 2.02889 A32 1.95989 0.00098 0.00000 0.00050 0.00067 1.96056 A33 1.85531 -0.00238 0.00000 -0.03477 -0.03477 1.82054 A34 1.95170 -0.00035 0.00000 0.00038 0.00004 1.95174 A35 1.82570 0.00586 0.00000 0.00534 0.00556 1.83126 A36 1.84144 -0.00210 0.00000 0.01008 0.00992 1.85137 A37 1.94787 0.00005 0.00000 0.00797 0.00797 1.95584 A38 1.90683 -0.00134 0.00000 -0.01778 -0.01780 1.88903 A39 1.94105 0.00034 0.00000 0.00115 0.00109 1.94215 A40 1.88214 0.00080 0.00000 0.00803 0.00808 1.89021 A41 1.90037 0.00001 0.00000 0.00339 0.00335 1.90373 A42 1.88355 0.00016 0.00000 -0.00285 -0.00293 1.88062 A43 1.93395 -0.00104 0.00000 -0.00330 -0.00335 1.93060 A44 1.91570 -0.00142 0.00000 -0.00859 -0.00860 1.90710 A45 1.94167 0.00403 0.00000 0.00999 0.00996 1.95163 A46 1.87737 0.00019 0.00000 -0.00189 -0.00194 1.87543 A47 1.87120 -0.00051 0.00000 0.01539 0.01533 1.88652 A48 1.92250 -0.00136 0.00000 -0.01162 -0.01160 1.91090 A49 1.82246 0.00393 0.00000 0.05299 0.05299 1.87545 A50 1.98131 -0.00054 0.00000 -0.01120 -0.01120 1.97011 A51 1.97037 -0.00060 0.00000 -0.00179 -0.00179 1.96858 A52 1.96891 0.00035 0.00000 0.00014 0.00012 1.96904 A53 1.85486 0.00132 0.00000 0.01664 0.01665 1.87151 A54 1.81343 -0.00033 0.00000 0.00140 0.00139 1.81482 A55 1.86277 -0.00011 0.00000 -0.00382 -0.00382 1.85895 A56 1.92613 -0.00027 0.00000 -0.00956 -0.00957 1.91656 A57 1.96006 -0.00007 0.00000 0.00473 0.00474 1.96480 A58 1.92521 -0.00022 0.00000 -0.00347 -0.00348 1.92173 A59 1.88907 0.00016 0.00000 0.00205 0.00206 1.89112 A60 1.87369 0.00025 0.00000 0.00615 0.00613 1.87982 A61 1.88703 0.00017 0.00000 0.00048 0.00049 1.88752 A62 3.12031 0.00181 0.00000 -0.05691 -0.05668 3.06363 A63 3.09563 -0.00986 0.00000 -0.04948 -0.04945 3.04618 D1 0.92074 -0.00018 0.00000 0.02324 0.02330 0.94404 D2 2.95513 -0.00005 0.00000 0.02968 0.02969 2.98482 D3 -1.20436 0.00140 0.00000 0.02335 0.02335 -1.18101 D4 3.02781 0.00004 0.00000 0.03657 0.03642 3.06423 D5 -1.22099 0.00018 0.00000 0.04300 0.04281 -1.17818 D6 0.90271 0.00163 0.00000 0.03667 0.03648 0.93918 D7 -1.12797 0.00015 0.00000 0.01194 0.01192 -1.11606 D8 0.90641 0.00028 0.00000 0.01838 0.01831 0.92472 D9 3.03011 0.00173 0.00000 0.01205 0.01197 3.04208 D10 1.25959 -0.00122 0.00000 -0.00392 -0.00401 1.25558 D11 -1.00397 0.00003 0.00000 -0.01973 -0.01975 -1.02372 D12 -3.00927 0.00345 0.00000 -0.01161 -0.01178 -3.02105 D13 -0.85059 -0.00014 0.00000 -0.01841 -0.01841 -0.86900 D14 -3.11415 0.00111 0.00000 -0.03422 -0.03415 3.13488 D15 1.16373 0.00452 0.00000 -0.02610 -0.02618 1.13755 D16 -2.98546 -0.00139 0.00000 0.00395 0.00388 -2.98158 D17 1.03416 -0.00014 0.00000 -0.01186 -0.01186 1.02230 D18 -0.97113 0.00327 0.00000 -0.00374 -0.00389 -0.97503 D19 -0.93746 -0.00182 0.00000 -0.02519 -0.02513 -0.96259 D20 -3.07021 -0.00170 0.00000 -0.02934 -0.02931 -3.09952 D21 1.15827 -0.00128 0.00000 -0.02380 -0.02380 1.13446 D22 -3.06756 -0.00008 0.00000 -0.02937 -0.02933 -3.09689 D23 1.08286 0.00004 0.00000 -0.03352 -0.03350 1.04936 D24 -0.97184 0.00046 0.00000 -0.02797 -0.02800 -0.99984 D25 1.19137 -0.00128 0.00000 -0.05572 -0.05578 1.13559 D26 -0.94139 -0.00117 0.00000 -0.05987 -0.05995 -1.00134 D27 -2.99610 -0.00074 0.00000 -0.05433 -0.05445 -3.05055 D28 0.87478 -0.00064 0.00000 -0.03338 -0.03351 0.84127 D29 2.96315 -0.00164 0.00000 -0.04388 -0.04401 2.91914 D30 -1.24088 -0.00450 0.00000 -0.05758 -0.05766 -1.29854 D31 3.02188 0.00087 0.00000 -0.02702 -0.02710 2.99478 D32 -1.17294 -0.00013 0.00000 -0.03752 -0.03760 -1.21054 D33 0.90622 -0.00299 0.00000 -0.05122 -0.05124 0.85497 D34 -1.23367 0.00069 0.00000 -0.02912 -0.02915 -1.26283 D35 0.85469 -0.00030 0.00000 -0.03961 -0.03965 0.81504 D36 2.93385 -0.00317 0.00000 -0.05332 -0.05330 2.88055 D37 -0.80793 0.00142 0.00000 0.05777 0.05774 -0.75019 D38 2.99044 0.00097 0.00000 0.06910 0.06897 3.05940 D39 1.18103 0.00068 0.00000 0.06245 0.06232 1.24334 D40 -2.89341 0.00124 0.00000 0.06263 0.06266 -2.83075 D41 0.90496 0.00079 0.00000 0.07396 0.07389 0.97884 D42 -0.90445 0.00050 0.00000 0.06731 0.06724 -0.83721 D43 1.34737 0.00199 0.00000 0.07352 0.07355 1.42093 D44 -1.13745 0.00154 0.00000 0.08485 0.08478 -1.05267 D45 -2.94685 0.00125 0.00000 0.07819 0.07813 -2.86873 D46 -2.83498 0.00055 0.00000 0.01709 0.01703 -2.81795 D47 -0.76402 -0.00075 0.00000 0.00731 0.00727 -0.75675 D48 1.36828 -0.00075 0.00000 -0.00658 -0.00667 1.36162 D49 1.29002 0.00145 0.00000 0.00789 0.00796 1.29797 D50 -2.92221 0.00014 0.00000 -0.00189 -0.00181 -2.92401 D51 -0.78990 0.00015 0.00000 -0.01578 -0.01574 -0.80564 D52 -0.75571 0.00047 0.00000 0.01374 0.01375 -0.74196 D53 1.31525 -0.00083 0.00000 0.00397 0.00399 1.31924 D54 -2.83563 -0.00083 0.00000 -0.00993 -0.00995 -2.84558 D55 0.80543 -0.00057 0.00000 -0.01914 -0.01938 0.78604 D56 3.07297 -0.00116 0.00000 -0.00339 -0.00347 3.06950 D57 -1.22576 -0.00055 0.00000 0.01154 0.01130 -1.21446 D58 -3.00441 0.00026 0.00000 -0.01896 -0.01911 -3.02352 D59 -0.73687 -0.00033 0.00000 -0.00321 -0.00319 -0.74007 D60 1.24759 0.00028 0.00000 0.01172 0.01158 1.25916 D61 -1.13223 -0.00015 0.00000 -0.01466 -0.01478 -1.14701 D62 1.13531 -0.00074 0.00000 0.00109 0.00113 1.13644 D63 3.11977 -0.00013 0.00000 0.01602 0.01590 3.13567 D64 -0.85440 0.00114 0.00000 0.05561 0.05557 -0.79883 D65 1.22542 0.00130 0.00000 0.05901 0.05891 1.28433 D66 -2.98041 0.00085 0.00000 0.04484 0.04479 -2.93562 D67 2.95593 -0.00099 0.00000 0.05283 0.05292 3.00884 D68 -1.24744 -0.00083 0.00000 0.05622 0.05626 -1.19118 D69 0.82992 -0.00128 0.00000 0.04206 0.04214 0.87206 D70 0.99524 0.00042 0.00000 0.04893 0.04894 1.04418 D71 3.07506 0.00058 0.00000 0.05232 0.05228 3.12734 D72 -1.13077 0.00013 0.00000 0.03816 0.03816 -1.09260 D73 2.67820 -0.00203 0.00000 -0.40403 -0.40360 2.27460 D74 -1.46596 -0.00071 0.00000 -0.40771 -0.40861 -1.87457 D75 0.60599 0.00147 0.00000 -0.38012 -0.37965 0.22634 D76 1.88727 -0.00038 0.00000 0.42856 0.42858 2.31584 D77 -2.28342 0.00050 0.00000 0.44081 0.44080 -1.84262 D78 -0.16978 0.00018 0.00000 0.43455 0.43454 0.26476 D79 1.04286 0.00005 0.00000 -0.01727 -0.01726 1.02560 D80 -3.13088 0.00003 0.00000 -0.01814 -0.01814 3.13416 D81 -1.02467 0.00005 0.00000 -0.01676 -0.01676 -1.04144 D82 -3.05743 -0.00007 0.00000 -0.02063 -0.02063 -3.07806 D83 -0.94799 -0.00010 0.00000 -0.02151 -0.02151 -0.96949 D84 1.15822 -0.00008 0.00000 -0.02012 -0.02013 1.13809 D85 -1.13002 0.00008 0.00000 -0.01353 -0.01352 -1.14354 D86 0.97943 0.00006 0.00000 -0.01440 -0.01440 0.96502 D87 3.08563 0.00008 0.00000 -0.01301 -0.01302 3.07261 Item Value Threshold Converged? Maximum Force 0.009861 0.000450 NO RMS Force 0.001604 0.000300 NO Maximum Displacement 1.297999 0.001800 NO RMS Displacement 0.322448 0.001200 NO Predicted change in Energy=-2.493328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069344 0.037550 -0.031970 2 1 0 -0.151680 0.067532 1.064542 3 6 0 1.406043 0.001417 -0.450730 4 1 0 1.926469 -0.828302 0.046428 5 1 0 1.456017 -0.190205 -1.530257 6 6 0 2.106752 1.325336 -0.111424 7 6 0 1.403421 2.557835 -0.718998 8 6 0 -0.102503 2.536508 -0.456902 9 6 0 -0.769888 1.255503 -0.636050 10 1 0 -1.829797 1.305916 -0.360005 11 6 0 -0.871839 3.753913 -0.914052 12 1 0 -0.373775 4.684602 -0.630610 13 1 0 -0.946087 3.722193 -2.009732 14 1 0 -1.887777 3.755419 -0.511120 15 1 0 1.818187 3.457909 -0.251716 16 6 0 1.647408 2.675026 -2.250465 17 1 0 1.434051 3.692455 -2.598574 18 1 0 2.702899 2.468213 -2.465715 19 1 0 1.016196 1.982086 -2.817566 20 1 0 3.150350 1.308133 -0.452345 21 1 0 2.124656 1.446381 0.978085 22 1 0 -0.578202 -0.873711 -0.372197 23 1 0 -0.743618 1.055207 -1.824977 24 8 0 -0.680724 0.621257 -3.286668 25 6 0 -1.938226 0.775836 -3.816771 26 1 0 -1.932277 1.301435 -4.805620 27 6 0 -2.671971 -0.567606 -4.017379 28 1 0 -2.759684 -1.091631 -3.054847 29 1 0 -3.681872 -0.439104 -4.435247 30 1 0 -2.099562 -1.212618 -4.698023 31 1 0 -2.604564 1.410191 -3.176987 32 35 0 -0.137517 2.998679 1.919520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100008 0.000000 3 C 1.534091 2.174148 0.000000 4 H 2.176951 2.481486 1.098382 0.000000 5 H 2.150224 3.063347 1.097540 1.764774 0.000000 6 C 2.529842 2.839979 1.535865 2.166927 2.175640 7 C 2.998813 3.435253 2.570456 3.510751 2.865768 8 C 2.535046 2.900526 2.949989 3.961314 3.319042 9 C 1.529407 2.164595 2.518283 3.475393 2.800773 10 H 2.194437 2.525670 3.490073 4.339310 3.795318 11 C 3.903002 4.245335 4.414140 5.454332 4.621113 12 H 4.695332 4.923434 5.013215 6.011789 5.284056 13 H 4.272799 4.841362 4.669815 5.760761 4.615935 14 H 4.166394 4.370041 4.994540 5.989142 5.271389 15 H 3.912789 4.136129 3.486661 4.297931 3.882598 16 C 3.850356 4.585304 3.231947 4.198439 2.960553 17 H 4.712322 5.391940 4.270570 5.260774 4.027012 18 H 4.417756 5.135621 3.439052 4.216718 3.081717 19 H 3.566394 4.483327 3.110779 4.114528 2.563095 20 H 3.486765 3.839719 2.179476 2.512173 2.505529 21 H 2.796186 2.662781 2.155420 2.466058 3.068757 22 H 1.097764 1.769768 2.170080 2.539820 2.438510 23 H 2.169135 3.110501 2.760447 3.765517 2.544858 24 O 3.362672 4.418091 3.575101 4.473053 2.882553 25 C 4.285149 5.246013 4.807711 5.695035 4.205028 26 H 5.277846 6.257144 5.639104 6.555004 4.943028 27 C 4.798266 5.707993 5.447474 6.142323 4.834097 28 H 4.201280 5.011457 5.032838 5.625591 4.572644 29 H 5.715453 6.554893 6.477447 7.189602 5.907522 30 H 5.239919 6.216122 5.639383 6.234295 4.870545 31 H 4.266452 5.080349 5.049959 5.994290 4.664901 32 Br 3.547005 3.053328 4.121194 4.734373 4.960775 6 7 8 9 10 6 C 0.000000 7 C 1.543656 0.000000 8 C 2.543049 1.528711 0.000000 9 C 2.924922 2.535000 1.455497 0.000000 10 H 3.944438 3.485668 2.123038 1.096426 0.000000 11 C 3.926092 2.577878 1.510940 2.515896 2.686511 12 H 4.207997 2.772973 2.172112 3.451906 3.689004 13 H 4.320685 2.922655 2.128089 2.828888 3.056294 14 H 4.692688 3.508477 2.162380 2.741325 2.454845 15 H 2.156576 1.095681 2.140124 3.420006 4.236813 16 C 2.570634 1.555202 2.509630 3.234919 4.187989 17 H 3.498813 2.195702 2.878188 3.827216 4.621629 18 H 2.684073 2.178920 3.451127 4.108356 5.131304 19 H 2.990626 2.210298 2.670507 2.911534 3.820535 20 H 1.098008 2.164398 3.477065 3.924893 4.981004 21 H 1.096358 2.153044 2.864926 3.319677 4.177070 22 H 3.480343 3.977764 3.444279 2.154045 2.513446 23 H 3.336741 2.844443 2.115872 1.205967 1.840865 24 O 4.283448 3.832353 3.465560 2.726902 3.217838 25 C 5.513020 4.892680 4.214091 3.422291 3.498852 26 H 6.192722 5.422721 4.876970 4.328807 4.446798 27 C 6.455688 6.103812 5.377238 4.286610 4.194725 28 H 6.179616 6.008846 5.193584 3.913936 3.724928 29 H 7.437531 6.975124 6.123184 5.077917 4.804464 30 H 6.720950 6.505370 6.002607 4.935511 5.023363 31 H 5.621510 4.839704 3.863646 3.137885 2.923443 32 Br 3.458547 3.087169 2.421200 3.157451 3.305374 11 12 13 14 15 11 C 0.000000 12 H 1.092973 0.000000 13 H 1.098651 1.776443 0.000000 14 H 1.092926 1.780411 1.770232 0.000000 15 H 2.786134 2.540282 3.286590 3.726925 0.000000 16 C 3.049032 3.278339 2.807263 4.085352 2.153385 17 H 2.856311 2.850521 2.452076 3.923769 2.389626 18 H 4.103588 4.212590 3.885291 5.152829 2.581474 19 H 3.213629 3.744114 2.744289 4.110652 3.066730 20 H 4.730012 4.883828 5.003393 5.601374 2.537016 21 H 4.228932 4.395012 4.851374 4.863025 2.377515 22 H 4.668482 5.568070 4.892769 4.812809 4.951780 23 H 2.851182 3.838725 2.681034 3.213482 3.848502 24 O 3.934383 4.864118 3.364044 4.357019 4.847895 25 C 4.293239 5.279922 3.595935 4.450594 5.832132 26 H 4.720538 5.595128 3.827484 4.946387 6.281274 27 C 5.616639 6.658648 5.041001 5.621152 7.109606 28 H 5.623723 6.703309 5.249218 5.542983 7.036530 29 H 6.154388 7.188264 5.539317 6.017605 7.933429 30 H 6.363345 7.368812 5.736703 6.500492 7.545344 31 H 3.690019 4.709800 3.075448 3.622253 5.684284 32 Br 3.023035 3.066157 4.076307 3.089350 2.958029 16 17 18 19 20 16 C 0.000000 17 H 1.096295 0.000000 18 H 1.096889 1.768162 0.000000 19 H 1.095536 1.774238 1.790276 0.000000 20 H 2.713018 3.638265 2.366359 3.256241 0.000000 21 H 3.487244 4.279517 3.638442 3.990317 1.765585 22 H 4.590726 5.464044 5.129999 4.083811 4.320760 23 H 2.919222 3.506532 3.779631 2.222899 4.136554 24 O 3.272902 3.791834 3.941335 2.225186 4.814802 25 C 4.349368 4.622004 5.121477 3.343958 6.123423 26 H 4.607572 4.681901 5.321784 3.620654 6.692097 27 C 5.682753 6.084450 6.364989 4.641450 7.080063 28 H 5.852964 6.378328 6.546707 4.874557 6.889150 29 H 6.547695 6.827578 7.286759 5.527287 8.099112 30 H 5.928246 6.399519 6.449445 4.842540 7.207048 31 H 4.531833 4.674793 5.458432 3.683225 6.368134 32 Br 4.547470 4.833665 5.251632 4.980412 4.392466 21 22 23 24 25 21 H 0.000000 22 H 3.809400 0.000000 23 H 4.029537 2.420466 0.000000 24 O 5.170987 3.277130 1.526044 0.000000 25 C 6.320386 4.054104 2.339311 1.373395 0.000000 26 H 7.066185 5.120549 3.218350 2.082365 1.119872 27 C 7.212380 4.214845 3.340463 2.431542 1.543846 28 H 6.823695 3.464529 3.191553 2.703664 2.177787 29 H 8.159350 5.131279 4.204737 3.383857 2.213345 30 H 7.558604 4.598061 3.903332 2.714427 2.180959 31 H 6.295352 4.145986 2.327459 2.082212 1.120597 32 Br 2.900578 4.521236 4.262124 5.749053 6.410041 26 27 28 29 30 26 H 0.000000 27 C 2.159117 0.000000 28 H 3.078405 1.099438 0.000000 29 H 2.495543 1.100467 1.783740 0.000000 30 H 2.521909 1.098621 1.774944 1.780753 0.000000 31 H 1.765289 2.149996 2.509601 2.482681 3.073712 32 Br 7.164448 7.374864 6.953468 8.047601 8.085574 31 32 31 H 0.000000 32 Br 5.880816 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290836 0.519824 -1.766337 2 1 0 0.627150 0.258594 -2.313216 3 6 0 -0.223495 1.974735 -1.284536 4 1 0 -0.012752 2.648815 -2.125753 5 1 0 -1.207827 2.255227 -0.888291 6 6 0 0.854716 2.147181 -0.204442 7 6 0 0.673329 1.190069 0.993018 8 6 0 0.438870 -0.249824 0.536190 9 6 0 -0.474837 -0.430551 -0.582270 10 1 0 -0.533460 -1.479692 -0.895345 11 6 0 0.358717 -1.287618 1.631405 12 1 0 1.156370 -1.168438 2.369060 13 1 0 -0.605827 -1.172051 2.144565 14 1 0 0.399159 -2.300173 1.222033 15 1 0 1.588570 1.212117 1.594984 16 6 0 -0.500495 1.623937 1.916354 17 1 0 -0.411140 1.152021 2.901835 18 1 0 -0.460486 2.709739 2.066685 19 1 0 -1.473454 1.349011 1.494496 20 1 0 0.868131 3.180726 0.166000 21 1 0 1.836606 1.951203 -0.651081 22 1 0 -1.131268 0.393352 -2.461150 23 1 0 -1.562735 -0.151940 -0.142714 24 8 0 -2.973732 0.279707 0.246615 25 6 0 -3.728365 -0.858935 0.388871 26 1 0 -4.333313 -0.865419 1.331266 27 6 0 -4.707438 -1.078007 -0.784537 28 1 0 -4.148380 -1.144121 -1.728914 29 1 0 -5.304908 -1.995110 -0.670618 30 1 0 -5.398109 -0.227341 -0.863976 31 1 0 -3.104903 -1.787284 0.460970 32 35 0 2.645756 -0.810336 -0.287030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9508696 0.3394667 0.3210384 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1078.6118366748 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.995234 0.093973 -0.021290 -0.015014 Ang= 11.19 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= 14692107. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 351. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1566 738. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 351. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1847 894. Error on total polarization charges = 0.01169 SCF Done: E(RB3LYP) = -3040.12927214 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19763020D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262588. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.39D+02 1.47D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.32D+01 1.33D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.73D-01 1.21D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.70D-03 6.43D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.57D-06 2.83D-04. 53 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.69D-09 4.87D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.69D-12 1.06D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.24D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 538 with 99 vectors. Isotropic polarizability for W= 0.000000 204.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.000140243 -0.000078562 0.000215968 2 1 0.000391407 0.000254526 0.000009702 3 6 0.000435070 -0.000391562 0.000167814 4 1 0.000057198 -0.000098660 -0.000165411 5 1 0.000418193 0.000321299 0.000042907 6 6 -0.000054395 0.000149330 -0.000091636 7 6 0.000046411 -0.000107559 -0.000482956 8 6 -0.000004264 -0.000338104 -0.000221015 9 6 0.000003468 -0.000059541 0.000997058 10 1 -0.000101847 0.000142895 -0.000259460 11 6 0.000094140 0.000251761 -0.000235856 12 1 0.000056217 0.000189565 -0.000064877 13 1 0.000037191 0.000435573 0.000011288 14 1 0.000105071 0.000103257 0.000143953 15 1 0.000127774 -0.000200629 0.000384363 16 6 0.000291121 0.000784898 0.000695850 17 1 -0.000066181 -0.000229181 -0.000094746 18 1 -0.000016041 0.000130005 -0.000059204 19 1 0.000577120 -0.000255465 -0.000429904 20 1 0.000048858 -0.000168834 0.000070993 21 1 -0.000055787 0.000107101 0.000062466 22 1 -0.000009777 0.000042504 0.000186972 23 1 -0.000766361 0.000215696 -0.000104830 24 8 -0.000097233 -0.000328237 -0.001348389 25 6 -0.000301141 -0.000825781 0.001546830 26 1 0.000007593 -0.000360571 0.000137425 27 6 -0.000072101 0.000527133 -0.000483571 28 1 -0.000137913 0.000118755 -0.000995526 29 1 0.000007707 -0.000021987 0.000070878 30 1 -0.000061869 -0.000207335 0.000594259 31 1 -0.000376588 0.000020708 -0.000500115 32 35 -0.000442797 -0.000122998 0.000198772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001546830 RMS 0.000375839 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002274313 RMS 0.000522810 Search for a saddle point. Step number 20 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01878 -0.00151 0.00167 0.00243 0.00301 Eigenvalues --- 0.00358 0.00457 0.00504 0.00640 0.01323 Eigenvalues --- 0.01708 0.01982 0.02605 0.03078 0.03679 Eigenvalues --- 0.03906 0.04014 0.04071 0.04153 0.04341 Eigenvalues --- 0.04428 0.04521 0.04577 0.04633 0.04747 Eigenvalues --- 0.04841 0.04987 0.05218 0.05290 0.05500 Eigenvalues --- 0.05624 0.05848 0.06145 0.06264 0.06460 Eigenvalues --- 0.06971 0.07007 0.07242 0.07712 0.07896 Eigenvalues --- 0.08700 0.08890 0.10219 0.10543 0.11830 Eigenvalues --- 0.12131 0.12185 0.12474 0.12724 0.12973 Eigenvalues --- 0.14052 0.14687 0.15167 0.16239 0.16275 Eigenvalues --- 0.17431 0.17818 0.18868 0.20176 0.22883 Eigenvalues --- 0.23273 0.24299 0.25132 0.25687 0.25773 Eigenvalues --- 0.26766 0.27351 0.27623 0.28132 0.29860 Eigenvalues --- 0.30546 0.32404 0.32740 0.32896 0.32936 Eigenvalues --- 0.32950 0.33291 0.33316 0.33382 0.33486 Eigenvalues --- 0.33546 0.33555 0.33691 0.33782 0.33863 Eigenvalues --- 0.34222 0.34483 0.34973 0.35271 0.41625 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 -0.66481 0.56959 0.25203 -0.12555 0.10423 D55 A62 D13 D57 D64 1 -0.10148 0.07976 0.07725 -0.07588 0.07008 RFO step: Lambda0=1.929087865D-07 Lambda=-1.61305580D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11499390 RMS(Int)= 0.02280525 Iteration 2 RMS(Cart)= 0.08639772 RMS(Int)= 0.00382947 Iteration 3 RMS(Cart)= 0.00712902 RMS(Int)= 0.00047093 Iteration 4 RMS(Cart)= 0.00003863 RMS(Int)= 0.00047068 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07871 -0.00002 0.00000 -0.00168 -0.00168 2.07704 R2 2.89901 0.00089 0.00000 0.00233 0.00210 2.90111 R3 2.89016 0.00075 0.00000 0.00665 0.00638 2.89654 R4 2.07447 -0.00008 0.00000 -0.00337 -0.00337 2.07111 R5 2.07564 0.00003 0.00000 0.00014 0.00014 2.07578 R6 2.07405 -0.00007 0.00000 -0.00087 -0.00088 2.07318 R7 2.90236 -0.00006 0.00000 0.00122 0.00148 2.90384 R8 2.91709 -0.00010 0.00000 0.00011 0.00041 2.91750 R9 2.07493 0.00003 0.00000 0.00020 0.00020 2.07513 R10 2.07182 0.00007 0.00000 -0.00073 -0.00073 2.07109 R11 2.88884 0.00086 0.00000 -0.00410 -0.00392 2.88492 R12 2.07054 0.00005 0.00000 0.00088 0.00088 2.07142 R13 2.93891 0.00004 0.00000 -0.00439 -0.00439 2.93451 R14 2.75049 0.00101 0.00000 0.00079 0.00054 2.75103 R15 2.85526 0.00066 0.00000 0.00511 0.00511 2.86037 R16 4.57540 0.00018 0.00000 0.06814 0.06814 4.64354 R17 2.07194 0.00004 0.00000 0.00006 0.00006 2.07200 R18 2.27895 0.00118 0.00000 -0.00138 -0.00134 2.27761 R19 2.06542 0.00017 0.00000 0.00008 0.00008 2.06550 R20 2.07615 -0.00004 0.00000 -0.00111 -0.00111 2.07504 R21 2.06533 -0.00004 0.00000 -0.00022 -0.00022 2.06511 R22 2.07170 -0.00016 0.00000 -0.00111 -0.00111 2.07059 R23 2.07282 -0.00004 0.00000 -0.00046 -0.00046 2.07236 R24 2.07026 0.00005 0.00000 0.00154 0.00154 2.07180 R25 2.88380 0.00119 0.00000 0.04564 0.04561 2.92942 R26 2.59534 0.00066 0.00000 0.00424 0.00424 2.59958 R27 2.11625 -0.00029 0.00000 0.00019 0.00019 2.11644 R28 2.91745 -0.00015 0.00000 -0.00149 -0.00149 2.91595 R29 2.11762 -0.00004 0.00000 0.00042 0.00042 2.11804 R30 2.07764 -0.00092 0.00000 -0.00169 -0.00169 2.07595 R31 2.07958 -0.00003 0.00000 -0.00091 -0.00091 2.07867 R32 2.07609 -0.00028 0.00000 -0.00052 -0.00052 2.07557 A1 1.92275 -0.00084 0.00000 -0.00311 -0.00299 1.91976 A2 1.91530 0.00012 0.00000 -0.00528 -0.00525 1.91005 A3 1.87221 0.00021 0.00000 0.00635 0.00626 1.87847 A4 1.92993 0.00088 0.00000 0.00206 0.00151 1.93144 A5 1.91947 0.00017 0.00000 0.00200 0.00220 1.92166 A6 1.90321 -0.00055 0.00000 -0.00193 -0.00163 1.90158 A7 1.92828 0.00019 0.00000 -0.00041 -0.00042 1.92786 A8 1.89272 0.00062 0.00000 0.00159 0.00161 1.89432 A9 1.93710 -0.00084 0.00000 0.00022 0.00017 1.93727 A10 1.86684 -0.00018 0.00000 -0.00093 -0.00095 1.86589 A11 1.91240 0.00004 0.00000 -0.00153 -0.00138 1.91101 A12 1.92519 0.00021 0.00000 0.00106 0.00097 1.92616 A13 1.97515 0.00073 0.00000 0.00023 0.00012 1.97527 A14 1.92999 -0.00004 0.00000 -0.00027 -0.00037 1.92962 A15 1.89881 -0.00043 0.00000 0.00193 0.00210 1.90091 A16 1.90006 -0.00015 0.00000 0.00155 0.00157 1.90164 A17 1.88644 -0.00024 0.00000 -0.00414 -0.00409 1.88234 A18 1.87000 0.00011 0.00000 0.00063 0.00061 1.87061 A19 1.95004 -0.00037 0.00000 0.00504 0.00527 1.95531 A20 1.89184 -0.00003 0.00000 0.00083 0.00096 1.89280 A21 1.95657 -0.00006 0.00000 -0.00458 -0.00491 1.95166 A22 1.88730 -0.00019 0.00000 -0.00013 -0.00029 1.88701 A23 1.90120 0.00093 0.00000 -0.00675 -0.00669 1.89452 A24 1.87410 -0.00030 0.00000 0.00587 0.00593 1.88003 A25 2.02959 0.00070 0.00000 0.00272 0.00163 2.03122 A26 2.02470 -0.00105 0.00000 -0.00071 -0.00165 2.02304 A27 1.75164 0.00011 0.00000 -0.00026 -0.00034 1.75130 A28 2.02464 0.00071 0.00000 0.03700 0.03706 2.06169 A29 1.85686 -0.00078 0.00000 -0.02579 -0.02536 1.83150 A30 1.70702 0.00003 0.00000 -0.03404 -0.03366 1.67336 A31 2.02889 -0.00129 0.00000 -0.01728 -0.01614 2.01276 A32 1.96056 0.00086 0.00000 0.00196 0.00164 1.96220 A33 1.82054 -0.00030 0.00000 -0.04159 -0.04073 1.77980 A34 1.95174 -0.00005 0.00000 -0.00451 -0.00562 1.94612 A35 1.83126 0.00193 0.00000 0.06218 0.06156 1.89283 A36 1.85137 -0.00109 0.00000 0.00350 0.00285 1.85422 A37 1.95584 -0.00003 0.00000 -0.01300 -0.01298 1.94286 A38 1.88903 0.00055 0.00000 0.03695 0.03690 1.92593 A39 1.94215 -0.00009 0.00000 -0.00265 -0.00282 1.93933 A40 1.89021 -0.00032 0.00000 -0.01757 -0.01744 1.87277 A41 1.90373 -0.00006 0.00000 -0.00402 -0.00412 1.89961 A42 1.88062 -0.00005 0.00000 0.00062 0.00039 1.88102 A43 1.93060 0.00008 0.00000 0.00970 0.00969 1.94029 A44 1.90710 -0.00010 0.00000 0.00036 0.00031 1.90741 A45 1.95163 0.00072 0.00000 -0.00936 -0.00938 1.94225 A46 1.87543 -0.00009 0.00000 0.00105 0.00102 1.87645 A47 1.88652 -0.00023 0.00000 0.00649 0.00651 1.89303 A48 1.91090 -0.00042 0.00000 -0.00795 -0.00800 1.90290 A49 1.87545 0.00114 0.00000 -0.00498 -0.00498 1.87047 A50 1.97011 -0.00064 0.00000 -0.00498 -0.00492 1.96518 A51 1.96858 0.00148 0.00000 0.01528 0.01525 1.98383 A52 1.96904 0.00019 0.00000 0.00578 0.00570 1.97474 A53 1.87151 -0.00088 0.00000 -0.01219 -0.01218 1.85933 A54 1.81482 0.00009 0.00000 -0.00462 -0.00465 1.81016 A55 1.85895 -0.00038 0.00000 -0.00141 -0.00151 1.85743 A56 1.91656 0.00051 0.00000 0.01105 0.01106 1.92762 A57 1.96480 -0.00009 0.00000 -0.00514 -0.00514 1.95966 A58 1.92173 0.00026 0.00000 -0.00083 -0.00083 1.92090 A59 1.89112 -0.00026 0.00000 -0.00412 -0.00411 1.88702 A60 1.87982 -0.00048 0.00000 -0.00326 -0.00327 1.87655 A61 1.88752 0.00002 0.00000 0.00214 0.00214 1.88965 A62 3.06363 0.00096 0.00000 -0.07383 -0.07256 2.99106 A63 3.04618 -0.00227 0.00000 -0.09535 -0.09521 2.95098 D1 0.94404 -0.00004 0.00000 0.01430 0.01435 0.95838 D2 2.98482 0.00021 0.00000 0.01387 0.01391 2.99873 D3 -1.18101 0.00035 0.00000 0.01636 0.01627 -1.16474 D4 3.06423 0.00013 0.00000 0.00696 0.00677 3.07100 D5 -1.17818 0.00038 0.00000 0.00653 0.00633 -1.17184 D6 0.93918 0.00052 0.00000 0.00902 0.00869 0.94788 D7 -1.11606 0.00011 0.00000 0.00718 0.00714 -1.10891 D8 0.92472 0.00037 0.00000 0.00675 0.00671 0.93143 D9 3.04208 0.00050 0.00000 0.00924 0.00907 3.05115 D10 1.25558 -0.00059 0.00000 -0.02839 -0.02875 1.22683 D11 -1.02372 -0.00013 0.00000 -0.00706 -0.00696 -1.03068 D12 -3.02105 0.00093 0.00000 0.01148 0.01156 -3.00949 D13 -0.86900 -0.00019 0.00000 -0.02234 -0.02252 -0.89152 D14 3.13488 0.00027 0.00000 -0.00101 -0.00073 3.13415 D15 1.13755 0.00132 0.00000 0.01753 0.01779 1.15534 D16 -2.98158 -0.00059 0.00000 -0.02487 -0.02514 -3.00673 D17 1.02230 -0.00013 0.00000 -0.00354 -0.00335 1.01895 D18 -0.97503 0.00092 0.00000 0.01500 0.01517 -0.95986 D19 -0.96259 -0.00014 0.00000 0.01560 0.01554 -0.94705 D20 -3.09952 -0.00043 0.00000 0.01361 0.01369 -3.08583 D21 1.13446 -0.00028 0.00000 0.01185 0.01190 1.14636 D22 -3.09689 0.00015 0.00000 0.01700 0.01689 -3.08000 D23 1.04936 -0.00014 0.00000 0.01502 0.01504 1.06440 D24 -0.99984 0.00001 0.00000 0.01325 0.01325 -0.98659 D25 1.13559 0.00023 0.00000 0.01843 0.01831 1.15390 D26 -1.00134 -0.00006 0.00000 0.01645 0.01645 -0.98489 D27 -3.05055 0.00009 0.00000 0.01469 0.01467 -3.03588 D28 0.84127 0.00003 0.00000 -0.01501 -0.01479 0.82648 D29 2.91914 -0.00045 0.00000 -0.01160 -0.01134 2.90780 D30 -1.29854 -0.00087 0.00000 -0.00656 -0.00635 -1.30488 D31 2.99478 0.00036 0.00000 -0.01405 -0.01402 2.98075 D32 -1.21054 -0.00012 0.00000 -0.01064 -0.01057 -1.22111 D33 0.85497 -0.00054 0.00000 -0.00560 -0.00558 0.84939 D34 -1.26283 0.00028 0.00000 -0.01472 -0.01468 -1.27751 D35 0.81504 -0.00020 0.00000 -0.01132 -0.01123 0.80381 D36 2.88055 -0.00062 0.00000 -0.00627 -0.00624 2.87431 D37 -0.75019 0.00018 0.00000 -0.00758 -0.00738 -0.75757 D38 3.05940 -0.00061 0.00000 -0.07703 -0.07653 2.98287 D39 1.24334 -0.00038 0.00000 -0.03735 -0.03709 1.20626 D40 -2.83075 0.00056 0.00000 -0.01154 -0.01155 -2.84229 D41 0.97884 -0.00023 0.00000 -0.08099 -0.08070 0.89814 D42 -0.83721 -0.00001 0.00000 -0.04131 -0.04125 -0.87847 D43 1.42093 0.00052 0.00000 -0.01481 -0.01483 1.40610 D44 -1.05267 -0.00027 0.00000 -0.08426 -0.08398 -1.13666 D45 -2.86873 -0.00004 0.00000 -0.04458 -0.04454 -2.91327 D46 -2.81795 0.00008 0.00000 -0.08355 -0.08350 -2.90146 D47 -0.75675 -0.00003 0.00000 -0.07626 -0.07621 -0.83296 D48 1.36162 -0.00016 0.00000 -0.09215 -0.09207 1.26954 D49 1.29797 -0.00008 0.00000 -0.08196 -0.08208 1.21589 D50 -2.92401 -0.00019 0.00000 -0.07467 -0.07479 -2.99880 D51 -0.80564 -0.00032 0.00000 -0.09056 -0.09065 -0.89629 D52 -0.74196 -0.00017 0.00000 -0.08146 -0.08142 -0.82339 D53 1.31924 -0.00029 0.00000 -0.07417 -0.07413 1.24511 D54 -2.84558 -0.00042 0.00000 -0.09006 -0.08999 -2.93557 D55 0.78604 -0.00031 0.00000 0.02111 0.02110 0.80715 D56 3.06950 -0.00034 0.00000 0.00298 0.00300 3.07250 D57 -1.21446 -0.00057 0.00000 0.03991 0.03944 -1.17501 D58 -3.02352 -0.00020 0.00000 0.07605 0.07658 -2.94694 D59 -0.74007 -0.00023 0.00000 0.05792 0.05849 -0.68158 D60 1.25916 -0.00045 0.00000 0.09485 0.09493 1.35409 D61 -1.14701 -0.00031 0.00000 0.03656 0.03675 -1.11027 D62 1.13644 -0.00033 0.00000 0.01843 0.01865 1.15509 D63 3.13567 -0.00056 0.00000 0.05536 0.05509 -3.09242 D64 -0.79883 0.00028 0.00000 -0.02884 -0.02872 -0.82756 D65 1.28433 0.00022 0.00000 -0.03444 -0.03447 1.24985 D66 -2.93562 0.00044 0.00000 -0.01236 -0.01226 -2.94788 D67 3.00884 -0.00051 0.00000 -0.08490 -0.08512 2.92372 D68 -1.19118 -0.00057 0.00000 -0.09049 -0.09088 -1.28206 D69 0.87206 -0.00034 0.00000 -0.06841 -0.06867 0.80339 D70 1.04418 0.00014 0.00000 -0.04788 -0.04759 0.99659 D71 3.12734 0.00008 0.00000 -0.05347 -0.05334 3.07400 D72 -1.09260 0.00030 0.00000 -0.03140 -0.03113 -1.12373 D73 2.27460 0.00003 0.00000 0.35144 0.35437 2.62898 D74 -1.87457 -0.00036 0.00000 0.32761 0.32341 -1.55116 D75 0.22634 0.00009 0.00000 0.39066 0.39193 0.61827 D76 2.31584 -0.00013 0.00000 -0.09916 -0.09917 2.21668 D77 -1.84262 -0.00067 0.00000 -0.10748 -0.10753 -1.95014 D78 0.26476 0.00006 0.00000 -0.09376 -0.09370 0.17106 D79 1.02560 0.00053 0.00000 0.03435 0.03438 1.05997 D80 3.13416 0.00050 0.00000 0.03340 0.03342 -3.11561 D81 -1.04144 0.00065 0.00000 0.03209 0.03211 -1.00933 D82 -3.07806 0.00006 0.00000 0.02937 0.02935 -3.04871 D83 -0.96949 0.00003 0.00000 0.02842 0.02839 -0.94111 D84 1.13809 0.00018 0.00000 0.02711 0.02708 1.16517 D85 -1.14354 -0.00039 0.00000 0.01820 0.01820 -1.12534 D86 0.96502 -0.00042 0.00000 0.01725 0.01724 0.98227 D87 3.07261 -0.00027 0.00000 0.01593 0.01594 3.08855 Item Value Threshold Converged? Maximum Force 0.002274 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.858388 0.001800 NO RMS Displacement 0.175541 0.001200 NO Predicted change in Energy=-9.815885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008827 0.050232 0.031233 2 1 0 -0.055167 0.126635 1.126716 3 6 0 1.454617 0.033101 -0.432327 4 1 0 2.008107 -0.769841 0.073174 5 1 0 1.477741 -0.190494 -1.506128 6 6 0 2.136772 1.381221 -0.152111 7 6 0 1.376905 2.583201 -0.753270 8 6 0 -0.117454 2.527727 -0.445976 9 6 0 -0.760673 1.230243 -0.594646 10 1 0 -1.812827 1.265755 -0.288163 11 6 0 -0.913108 3.764032 -0.805977 12 1 0 -0.418281 4.672061 -0.451983 13 1 0 -1.012492 3.850089 -1.896141 14 1 0 -1.919253 3.722086 -0.381548 15 1 0 1.781024 3.503246 -0.315387 16 6 0 1.561721 2.671591 -2.292575 17 1 0 1.231573 3.643639 -2.675596 18 1 0 2.625583 2.564873 -2.536379 19 1 0 0.996517 1.885541 -2.807022 20 1 0 3.165111 1.380499 -0.537295 21 1 0 2.197304 1.530188 0.932002 22 1 0 -0.506469 -0.882507 -0.257782 23 1 0 -0.759815 0.935737 -1.763370 24 8 0 -0.684865 0.214701 -3.133607 25 6 0 -1.769121 0.630457 -3.871113 26 1 0 -1.478866 1.023926 -4.878722 27 6 0 -2.813074 -0.478922 -4.117006 28 1 0 -3.213923 -0.846953 -3.162713 29 1 0 -3.656640 -0.129250 -4.730268 30 1 0 -2.344654 -1.330193 -4.629143 31 1 0 -2.320213 1.485524 -3.400596 32 35 0 -0.085712 2.945208 1.975349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099121 0.000000 3 C 1.535204 2.172283 0.000000 4 H 2.177683 2.484094 1.098453 0.000000 5 H 2.152049 3.063045 1.097077 1.763839 0.000000 6 C 2.531550 2.830897 1.536647 2.166651 2.176688 7 C 2.991928 3.408797 2.571392 3.510601 2.875821 8 C 2.525373 2.870971 2.948686 3.957459 3.325251 9 C 1.532782 2.163047 2.523292 3.480296 2.803532 10 H 2.198619 2.527616 3.495198 4.344393 3.798938 11 C 3.912922 4.207377 4.434589 5.464651 4.673826 12 H 4.665024 4.825457 5.002807 5.981425 5.324524 13 H 4.377331 4.890628 4.774806 5.860544 4.762318 14 H 4.159643 4.321683 4.999419 5.984007 5.302125 15 H 3.904743 4.105211 3.487424 4.296722 3.892758 16 C 3.839040 4.558802 3.230112 4.199938 2.969357 17 H 4.666700 5.336908 4.256523 5.257143 4.016071 18 H 4.456026 5.152639 3.494004 4.279178 3.157690 19 H 3.526297 4.435548 3.046402 4.045973 2.496762 20 H 3.488082 3.835531 2.179974 2.517001 2.500775 21 H 2.805115 2.661109 2.157371 2.462420 3.069690 22 H 1.095983 1.771687 2.171328 2.538764 2.444246 23 H 2.137452 3.082818 2.736811 3.734071 2.518179 24 O 3.240415 4.307508 3.450692 4.301729 2.736738 25 C 4.320139 5.307520 4.751270 5.637880 4.099905 26 H 5.216968 6.236773 5.418255 6.316475 4.646583 27 C 5.035046 5.955616 5.661467 6.394219 5.031000 28 H 4.612903 5.415239 5.479486 6.143819 5.018657 29 H 6.000887 6.880432 6.680090 7.454715 6.063060 30 H 5.392659 6.363491 5.822912 6.432132 5.065851 31 H 4.379500 5.241523 5.016921 5.990669 4.563167 32 Br 3.488035 2.943716 4.080427 4.669469 4.939402 6 7 8 9 10 6 C 0.000000 7 C 1.543875 0.000000 8 C 2.546050 1.526636 0.000000 9 C 2.934931 2.534738 1.455781 0.000000 10 H 3.953628 3.482295 2.119379 1.096458 0.000000 11 C 3.925188 2.577072 1.513644 2.547153 2.705368 12 H 4.177062 2.770704 2.165341 3.461748 3.684361 13 H 4.365182 2.936047 2.157015 2.936137 3.147207 14 H 4.688671 3.507121 2.162666 2.756266 2.460409 15 H 2.157825 1.096146 2.138437 3.421221 4.233541 16 C 2.564630 1.552878 2.500051 3.217757 4.169126 17 H 3.507976 2.200224 2.834844 3.758175 4.541205 18 H 2.706419 2.176927 3.448974 4.125324 5.142146 19 H 2.933100 2.202118 2.688471 2.900301 3.823767 20 H 1.098111 2.165830 3.478463 3.929077 4.985489 21 H 1.095973 2.149892 2.872632 3.342193 4.199986 22 H 3.481717 3.975392 3.437505 2.154485 2.514462 23 H 3.344373 2.880974 2.163928 1.205259 1.842275 24 O 4.267520 3.940393 3.591017 2.735580 3.236288 25 C 5.445239 4.840623 4.249612 3.480223 3.639099 26 H 5.961657 5.254153 4.874844 4.348756 4.609039 27 C 6.609198 6.184436 5.457359 4.420477 4.324861 28 H 6.531342 6.216677 5.325152 4.114383 3.832707 29 H 7.536887 6.964946 6.159587 5.228596 5.007792 30 H 6.890484 6.647335 6.110880 5.034084 5.085852 31 H 5.516181 4.677811 3.829897 3.220356 3.161167 32 Br 3.451316 3.116995 2.457257 3.162523 3.305598 11 12 13 14 15 11 C 0.000000 12 H 1.093015 0.000000 13 H 1.098063 1.764743 0.000000 14 H 1.092808 1.777732 1.769914 0.000000 15 H 2.750824 2.494339 3.228438 3.707333 0.000000 16 C 3.086775 3.363044 2.858774 4.107645 2.156159 17 H 2.847741 2.953662 2.384533 3.898271 2.427384 18 H 4.117597 4.248535 3.911172 5.161199 2.554727 19 H 3.343588 3.913126 2.953856 4.213970 3.072567 20 H 4.731310 4.866452 5.039613 5.599826 2.543816 21 H 4.205389 4.316025 4.866531 4.845192 2.371124 22 H 4.696403 5.558661 5.033661 4.818044 4.946794 23 H 2.989875 3.974480 2.928296 3.319257 3.891609 24 O 4.250613 5.208669 3.854180 4.625937 4.983724 25 C 4.466219 5.463495 3.852146 4.664523 5.787887 26 H 4.941207 5.833502 4.135274 5.262945 6.131717 27 C 5.707490 6.760181 5.187935 5.692190 7.170475 28 H 5.666493 6.754494 5.339729 5.503378 7.209785 29 H 6.171278 7.200227 5.555081 6.063222 7.890145 30 H 6.528175 7.562185 6.006603 6.614269 7.680616 31 H 3.728752 4.739797 3.092682 3.778575 5.514514 32 Br 3.015100 2.997426 4.082421 3.085510 3.007254 16 17 18 19 20 16 C 0.000000 17 H 1.095710 0.000000 18 H 1.096646 1.768157 0.000000 19 H 1.096350 1.778604 1.785663 0.000000 20 H 2.705326 3.665065 2.385408 3.179548 0.000000 21 H 3.479176 4.291163 3.644676 3.943155 1.765756 22 H 4.587963 5.417805 5.185189 4.052121 4.322016 23 H 2.946655 3.482889 3.835694 2.253007 4.135954 24 O 3.433772 3.954760 4.103542 2.392784 4.787717 25 C 4.213373 4.417318 4.983663 3.218118 6.001962 26 H 4.318348 4.366137 4.970673 3.340935 6.367233 27 C 5.691494 5.952508 6.429779 4.671160 7.211829 28 H 5.995337 6.337597 6.792104 5.031983 7.248892 29 H 6.404556 6.507764 7.178981 5.423111 8.148414 30 H 6.060824 6.429989 6.652403 4.982419 7.378929 31 H 4.207597 4.218800 5.135442 3.393088 6.188562 32 Br 4.583021 4.884090 5.277449 5.016491 4.396539 21 22 23 24 25 21 H 0.000000 22 H 3.814063 0.000000 23 H 4.045115 2.374235 0.000000 24 O 5.154278 3.083189 1.550181 0.000000 25 C 6.293804 4.115764 2.356794 1.375637 0.000000 26 H 6.894567 5.092458 3.198474 2.081036 1.119974 27 C 7.391407 4.514079 3.428810 2.444884 1.543057 28 H 7.190193 3.971170 3.340478 2.743007 2.184496 29 H 8.311660 5.522146 4.281153 3.391028 2.208626 30 H 7.729004 4.763208 3.982313 2.716289 2.179449 31 H 6.259502 4.332957 2.327577 2.088214 1.120816 32 Br 2.881496 4.451439 4.297721 5.823751 6.509459 26 27 28 29 30 26 H 0.000000 27 C 2.149157 0.000000 28 H 3.074947 1.098545 0.000000 29 H 2.468714 1.099984 1.779979 0.000000 30 H 2.520666 1.098347 1.771882 1.781516 0.000000 31 H 1.762327 2.148303 2.509135 2.482249 3.072164 32 Br 7.253309 7.501997 7.110968 8.195676 8.185426 31 32 31 H 0.000000 32 Br 6.002037 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219534 0.513978 -1.744683 2 1 0 0.728521 0.261997 -2.240429 3 6 0 -0.182930 1.966573 -1.249222 4 1 0 0.058243 2.648299 -2.076074 5 1 0 -1.184157 2.238871 -0.892884 6 6 0 0.850006 2.138900 -0.124665 7 6 0 0.641315 1.156378 1.047788 8 6 0 0.431183 -0.276220 0.563923 9 6 0 -0.456422 -0.450047 -0.576796 10 1 0 -0.495266 -1.497077 -0.899964 11 6 0 0.431241 -1.343582 1.637168 12 1 0 1.277576 -1.222326 2.318119 13 1 0 -0.484503 -1.279256 2.239678 14 1 0 0.472084 -2.343435 1.198016 15 1 0 1.536933 1.174887 1.679503 16 6 0 -0.569165 1.561657 1.932049 17 1 0 -0.565624 1.015692 2.882043 18 1 0 -0.504967 2.631166 2.165843 19 1 0 -1.518943 1.363780 1.421410 20 1 0 0.830316 3.166136 0.262951 21 1 0 1.852190 1.966287 -0.533307 22 1 0 -1.022492 0.386792 -2.479707 23 1 0 -1.575866 -0.160541 -0.236675 24 8 0 -3.031193 0.364706 -0.140756 25 6 0 -3.797419 -0.654181 0.376106 26 1 0 -4.391916 -0.334724 1.269897 27 6 0 -4.804494 -1.244874 -0.632807 28 1 0 -4.277035 -1.666688 -1.499213 29 1 0 -5.422573 -2.039056 -0.188715 30 1 0 -5.472321 -0.455954 -1.004259 31 1 0 -3.187881 -1.514593 0.756084 32 35 0 2.675844 -0.784840 -0.296841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9628111 0.3313724 0.3137936 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1074.6274807888 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.38D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001714 0.002553 -0.001098 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= 14718675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1586 738. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 342. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 2196 2082. Error on total polarization charges = 0.01170 SCF Done: E(RB3LYP) = -3040.12852242 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19766992D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262602. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.73D+02 1.57D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.90D+01 1.17D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 9.44D-01 1.24D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.79D-03 5.90D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.55D-06 2.72D-04. 52 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.72D-09 5.00D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.78D-12 1.16D-07. 1 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.28D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 536 with 99 vectors. Isotropic polarizability for W= 0.000000 208.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 0.000445652 -0.000019856 0.000387698 2 1 0.000000323 0.000001257 0.000078067 3 6 0.000047580 -0.000066860 -0.000106160 4 1 -0.000048320 -0.000032089 0.000128905 5 1 -0.000120789 0.000346078 0.000178785 6 6 -0.000193212 -0.000117233 0.000086710 7 6 -0.000061247 -0.000047410 0.000145731 8 6 0.000120720 0.000332387 -0.001098359 9 6 -0.000564928 0.000311659 0.000219337 10 1 -0.000059673 -0.000359468 -0.000111959 11 6 -0.000342783 0.000312216 0.000288145 12 1 -0.000091250 -0.000063609 0.000203088 13 1 0.000339587 -0.002265923 -0.000731673 14 1 -0.000029496 0.000027726 -0.000029985 15 1 0.000186336 -0.000139685 -0.000084090 16 6 0.000069625 -0.000243892 -0.000129847 17 1 -0.000152577 -0.000167167 -0.000012420 18 1 0.000061906 0.000142050 0.000018609 19 1 0.000600836 -0.000053126 -0.000298820 20 1 -0.000011906 -0.000041040 -0.000011881 21 1 -0.000014196 -0.000007818 0.000011253 22 1 0.000017073 -0.000450208 -0.000353391 23 1 0.000362548 0.000254336 0.000055412 24 8 -0.002324279 0.002034441 0.000429128 25 6 0.000987531 0.000910379 -0.000282588 26 1 -0.000118885 0.000086354 -0.000073985 27 6 0.000563993 -0.000616224 0.000607800 28 1 0.000246579 -0.000014057 -0.000040638 29 1 0.000061930 0.000049831 -0.000129158 30 1 -0.000263689 -0.000142184 0.000082338 31 1 0.000177861 -0.000135168 0.000113480 32 35 0.000107149 0.000174302 0.000460469 ------------------------------------------------------------------- Cartesian Forces: Max 0.002324279 RMS 0.000490844 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003249202 RMS 0.000751150 Search for a saddle point. Step number 21 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01836 -0.00061 0.00224 0.00247 0.00320 Eigenvalues --- 0.00358 0.00474 0.00606 0.01037 0.01274 Eigenvalues --- 0.01683 0.02069 0.02839 0.03658 0.03911 Eigenvalues --- 0.04014 0.04031 0.04118 0.04242 0.04407 Eigenvalues --- 0.04473 0.04533 0.04548 0.04704 0.04733 Eigenvalues --- 0.04820 0.05061 0.05137 0.05289 0.05469 Eigenvalues --- 0.05672 0.05945 0.06251 0.06329 0.06657 Eigenvalues --- 0.06919 0.07185 0.07475 0.07684 0.07863 Eigenvalues --- 0.08686 0.09651 0.10580 0.10740 0.12167 Eigenvalues --- 0.12226 0.12366 0.12462 0.12947 0.12994 Eigenvalues --- 0.14208 0.14671 0.15144 0.16253 0.16297 Eigenvalues --- 0.17045 0.17885 0.19145 0.20102 0.22536 Eigenvalues --- 0.23095 0.24362 0.24984 0.25639 0.25694 Eigenvalues --- 0.26693 0.27305 0.27573 0.28067 0.29789 Eigenvalues --- 0.30598 0.32655 0.32790 0.32930 0.32980 Eigenvalues --- 0.33021 0.33309 0.33369 0.33421 0.33551 Eigenvalues --- 0.33616 0.33723 0.33829 0.33864 0.33944 Eigenvalues --- 0.34375 0.34489 0.34995 0.35232 0.41125 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 -0.66112 0.57955 0.24590 -0.11800 0.11226 A62 D55 D68 D67 D41 1 0.08645 -0.08618 -0.07815 -0.07439 -0.07283 RFO step: Lambda0=5.484691039D-05 Lambda=-1.46523832D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09816621 RMS(Int)= 0.02144850 Iteration 2 RMS(Cart)= 0.08411828 RMS(Int)= 0.00259523 Iteration 3 RMS(Cart)= 0.00554243 RMS(Int)= 0.00010828 Iteration 4 RMS(Cart)= 0.00001857 RMS(Int)= 0.00010808 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07704 0.00007 0.00000 0.00151 0.00151 2.07855 R2 2.90111 -0.00011 0.00000 -0.00049 -0.00059 2.90053 R3 2.89654 0.00046 0.00000 -0.00494 -0.00494 2.89160 R4 2.07111 0.00047 0.00000 0.00526 0.00526 2.07637 R5 2.07578 0.00006 0.00000 -0.00002 -0.00002 2.07576 R6 2.07318 -0.00024 0.00000 -0.00023 -0.00023 2.07295 R7 2.90384 -0.00011 0.00000 -0.00112 -0.00118 2.90266 R8 2.91750 0.00007 0.00000 0.00006 0.00006 2.91756 R9 2.07513 -0.00000 0.00000 0.00015 0.00015 2.07528 R10 2.07109 0.00001 0.00000 0.00070 0.00070 2.07179 R11 2.88492 0.00046 0.00000 0.00503 0.00513 2.89005 R12 2.07142 -0.00008 0.00000 -0.00033 -0.00033 2.07108 R13 2.93451 0.00047 0.00000 0.00060 0.00060 2.93511 R14 2.75103 -0.00170 0.00000 0.00102 0.00108 2.75211 R15 2.86037 -0.00151 0.00000 -0.00260 -0.00260 2.85777 R16 4.64354 0.00049 0.00000 -0.06801 -0.06801 4.57553 R17 2.07200 0.00001 0.00000 -0.00009 -0.00009 2.07191 R18 2.27761 -0.00136 0.00000 -0.00583 -0.00583 2.27178 R19 2.06550 -0.00003 0.00000 0.00061 0.00061 2.06611 R20 2.07504 0.00051 0.00000 0.00145 0.00145 2.07649 R21 2.06511 0.00002 0.00000 -0.00028 -0.00028 2.06483 R22 2.07059 -0.00009 0.00000 0.00035 0.00035 2.07094 R23 2.07236 0.00004 0.00000 0.00044 0.00044 2.07280 R24 2.07180 -0.00013 0.00000 -0.00042 -0.00042 2.07138 R25 2.92942 -0.00166 0.00000 -0.02143 -0.02143 2.90799 R26 2.59958 -0.00140 0.00000 -0.00572 -0.00572 2.59386 R27 2.11644 0.00007 0.00000 -0.00080 -0.00080 2.11564 R28 2.91595 0.00002 0.00000 0.00225 0.00225 2.91821 R29 2.11804 -0.00014 0.00000 0.00018 0.00018 2.11821 R30 2.07595 -0.00012 0.00000 -0.00020 -0.00020 2.07575 R31 2.07867 0.00004 0.00000 0.00068 0.00068 2.07935 R32 2.07557 -0.00004 0.00000 -0.00046 -0.00046 2.07511 A1 1.91976 0.00000 0.00000 0.00226 0.00230 1.92205 A2 1.91005 -0.00019 0.00000 0.00760 0.00760 1.91765 A3 1.87847 0.00009 0.00000 0.00096 0.00096 1.87943 A4 1.93144 0.00012 0.00000 -0.00721 -0.00727 1.92417 A5 1.92166 -0.00024 0.00000 -0.00113 -0.00116 1.92050 A6 1.90158 0.00022 0.00000 -0.00222 -0.00220 1.89938 A7 1.92786 -0.00032 0.00000 0.00251 0.00253 1.93040 A8 1.89432 0.00005 0.00000 -0.00550 -0.00550 1.88882 A9 1.93727 0.00035 0.00000 -0.00067 -0.00075 1.93651 A10 1.86589 0.00016 0.00000 0.00559 0.00559 1.87148 A11 1.91101 0.00015 0.00000 0.00283 0.00288 1.91389 A12 1.92616 -0.00041 0.00000 -0.00462 -0.00465 1.92151 A13 1.97527 -0.00049 0.00000 -0.00162 -0.00174 1.97353 A14 1.92962 0.00012 0.00000 -0.00112 -0.00113 1.92849 A15 1.90091 0.00013 0.00000 0.00150 0.00158 1.90248 A16 1.90164 0.00001 0.00000 -0.00108 -0.00104 1.90060 A17 1.88234 0.00032 0.00000 0.00325 0.00327 1.88562 A18 1.87061 -0.00006 0.00000 -0.00077 -0.00079 1.86982 A19 1.95531 -0.00035 0.00000 -0.00438 -0.00432 1.95099 A20 1.89280 0.00033 0.00000 -0.00193 -0.00193 1.89087 A21 1.95166 -0.00059 0.00000 0.00223 0.00214 1.95380 A22 1.88701 -0.00022 0.00000 -0.00198 -0.00204 1.88497 A23 1.89452 0.00100 0.00000 0.01036 0.01036 1.90488 A24 1.88003 -0.00016 0.00000 -0.00457 -0.00453 1.87550 A25 2.03122 0.00064 0.00000 0.00139 0.00099 2.03221 A26 2.02304 0.00160 0.00000 -0.00064 -0.00134 2.02170 A27 1.75130 -0.00081 0.00000 0.00111 0.00098 1.75228 A28 2.06169 -0.00258 0.00000 -0.02909 -0.02927 2.03243 A29 1.83150 0.00067 0.00000 0.01701 0.01730 1.84880 A30 1.67336 0.00076 0.00000 0.02912 0.02943 1.70278 A31 2.01276 -0.00005 0.00000 0.01564 0.01570 2.02846 A32 1.96220 -0.00065 0.00000 0.00294 0.00250 1.96471 A33 1.77980 0.00257 0.00000 0.01096 0.01112 1.79092 A34 1.94612 0.00120 0.00000 0.00797 0.00776 1.95388 A35 1.89283 -0.00298 0.00000 -0.04677 -0.04672 1.84611 A36 1.85422 -0.00018 0.00000 0.00523 0.00513 1.85935 A37 1.94286 0.00060 0.00000 0.01105 0.01105 1.95391 A38 1.92593 -0.00325 0.00000 -0.02910 -0.02912 1.89681 A39 1.93933 0.00046 0.00000 0.00228 0.00217 1.94150 A40 1.87277 0.00150 0.00000 0.01275 0.01284 1.88561 A41 1.89961 -0.00013 0.00000 0.00297 0.00291 1.90252 A42 1.88102 0.00089 0.00000 0.00039 0.00025 1.88126 A43 1.94029 -0.00005 0.00000 -0.00372 -0.00372 1.93657 A44 1.90741 -0.00018 0.00000 -0.00096 -0.00098 1.90643 A45 1.94225 0.00067 0.00000 0.00558 0.00557 1.94782 A46 1.87645 0.00003 0.00000 -0.00153 -0.00154 1.87491 A47 1.89303 -0.00018 0.00000 -0.00501 -0.00500 1.88803 A48 1.90290 -0.00031 0.00000 0.00558 0.00556 1.90846 A49 1.87047 0.00067 0.00000 0.02073 0.02073 1.89120 A50 1.96518 0.00076 0.00000 -0.00049 -0.00049 1.96470 A51 1.98383 -0.00200 0.00000 -0.00811 -0.00811 1.97572 A52 1.97474 0.00041 0.00000 0.00344 0.00343 1.97817 A53 1.85933 0.00058 0.00000 0.00448 0.00448 1.86381 A54 1.81016 -0.00016 0.00000 0.00283 0.00283 1.81299 A55 1.85743 0.00059 0.00000 -0.00117 -0.00117 1.85626 A56 1.92762 -0.00021 0.00000 -0.00459 -0.00459 1.92303 A57 1.95966 -0.00014 0.00000 0.00577 0.00576 1.96542 A58 1.92090 0.00045 0.00000 0.00122 0.00121 1.92210 A59 1.88702 0.00020 0.00000 0.00062 0.00063 1.88765 A60 1.87655 -0.00017 0.00000 -0.00500 -0.00501 1.87155 A61 1.88965 -0.00014 0.00000 0.00162 0.00160 1.89125 A62 2.99106 0.00273 0.00000 -0.01147 -0.01147 2.97960 A63 2.95098 0.00279 0.00000 0.05597 0.05592 3.00689 D1 0.95838 -0.00004 0.00000 0.00274 0.00274 0.96112 D2 2.99873 0.00000 0.00000 0.00767 0.00767 3.00640 D3 -1.16474 -0.00025 0.00000 -0.00209 -0.00212 -1.16686 D4 3.07100 -0.00020 0.00000 0.00905 0.00901 3.08001 D5 -1.17184 -0.00016 0.00000 0.01397 0.01394 -1.15790 D6 0.94788 -0.00042 0.00000 0.00421 0.00415 0.95202 D7 -1.10891 -0.00001 0.00000 0.00087 0.00086 -1.10805 D8 0.93143 0.00004 0.00000 0.00580 0.00579 0.93723 D9 3.05115 -0.00022 0.00000 -0.00397 -0.00400 3.04715 D10 1.22683 0.00098 0.00000 0.01946 0.01943 1.24626 D11 -1.03068 -0.00008 0.00000 -0.00923 -0.00928 -1.03995 D12 -3.00949 -0.00099 0.00000 -0.02241 -0.02239 -3.03187 D13 -0.89152 0.00103 0.00000 0.01629 0.01628 -0.87524 D14 3.13415 -0.00003 0.00000 -0.01240 -0.01243 3.12172 D15 1.15534 -0.00094 0.00000 -0.02558 -0.02554 1.12981 D16 -3.00673 0.00111 0.00000 0.02368 0.02366 -2.98307 D17 1.01895 0.00005 0.00000 -0.00501 -0.00505 1.01390 D18 -0.95986 -0.00087 0.00000 -0.01819 -0.01816 -0.97802 D19 -0.94705 -0.00031 0.00000 -0.02338 -0.02337 -0.97041 D20 -3.08583 -0.00006 0.00000 -0.01997 -0.01993 -3.10577 D21 1.14636 -0.00013 0.00000 -0.01928 -0.01926 1.12710 D22 -3.08000 -0.00024 0.00000 -0.02800 -0.02801 -3.10801 D23 1.06440 0.00001 0.00000 -0.02459 -0.02458 1.03982 D24 -0.98659 -0.00006 0.00000 -0.02390 -0.02390 -1.01049 D25 1.15390 -0.00029 0.00000 -0.03378 -0.03380 1.12010 D26 -0.98489 -0.00004 0.00000 -0.03037 -0.03036 -1.01525 D27 -3.03588 -0.00011 0.00000 -0.02968 -0.02969 -3.06557 D28 0.82648 0.00039 0.00000 0.00940 0.00946 0.83594 D29 2.90780 0.00012 0.00000 0.00302 0.00309 2.91089 D30 -1.30488 -0.00023 0.00000 -0.00251 -0.00245 -1.30734 D31 2.98075 0.00020 0.00000 0.00602 0.00603 2.98679 D32 -1.22111 -0.00007 0.00000 -0.00036 -0.00034 -1.22145 D33 0.84939 -0.00041 0.00000 -0.00588 -0.00588 0.84351 D34 -1.27751 0.00030 0.00000 0.00630 0.00632 -1.27119 D35 0.80381 0.00003 0.00000 -0.00009 -0.00005 0.80376 D36 2.87431 -0.00031 0.00000 -0.00561 -0.00559 2.86872 D37 -0.75757 -0.00055 0.00000 0.01751 0.01741 -0.74015 D38 2.98287 0.00090 0.00000 0.07279 0.07299 3.05586 D39 1.20626 0.00000 0.00000 0.03894 0.03901 1.24527 D40 -2.84229 -0.00061 0.00000 0.02383 0.02369 -2.81860 D41 0.89814 0.00084 0.00000 0.07912 0.07928 0.97742 D42 -0.87847 -0.00006 0.00000 0.04526 0.04529 -0.83318 D43 1.40610 -0.00084 0.00000 0.02477 0.02463 1.43073 D44 -1.13666 0.00062 0.00000 0.08005 0.08021 -1.05644 D45 -2.91327 -0.00028 0.00000 0.04620 0.04623 -2.86704 D46 -2.90146 -0.00011 0.00000 0.01494 0.01498 -2.88648 D47 -0.83296 -0.00022 0.00000 0.01018 0.01022 -0.82274 D48 1.26954 -0.00031 0.00000 0.02004 0.02009 1.28964 D49 1.21589 0.00003 0.00000 0.01165 0.01159 1.22748 D50 -2.99880 -0.00009 0.00000 0.00689 0.00683 -2.99197 D51 -0.89629 -0.00017 0.00000 0.01675 0.01670 -0.87959 D52 -0.82339 -0.00015 0.00000 0.01097 0.01098 -0.81241 D53 1.24511 -0.00027 0.00000 0.00621 0.00622 1.25133 D54 -2.93557 -0.00035 0.00000 0.01608 0.01610 -2.91948 D55 0.80715 -0.00036 0.00000 -0.02473 -0.02482 0.78233 D56 3.07250 -0.00021 0.00000 0.00119 0.00111 3.07361 D57 -1.17501 -0.00156 0.00000 -0.01633 -0.01633 -1.19134 D58 -2.94694 -0.00035 0.00000 -0.07094 -0.07081 -3.01775 D59 -0.68158 -0.00019 0.00000 -0.04502 -0.04488 -0.72646 D60 1.35409 -0.00154 0.00000 -0.06255 -0.06232 1.29177 D61 -1.11027 -0.00009 0.00000 -0.03732 -0.03740 -1.14766 D62 1.15509 0.00006 0.00000 -0.01140 -0.01147 1.14362 D63 -3.09242 -0.00129 0.00000 -0.02893 -0.02891 -3.12133 D64 -0.82756 0.00023 0.00000 0.03688 0.03706 -0.79049 D65 1.24985 0.00037 0.00000 0.04091 0.04100 1.29085 D66 -2.94788 -0.00033 0.00000 0.02386 0.02402 -2.92386 D67 2.92372 0.00054 0.00000 0.08212 0.08189 3.00561 D68 -1.28206 0.00068 0.00000 0.08615 0.08582 -1.19624 D69 0.80339 -0.00003 0.00000 0.06910 0.06885 0.87224 D70 0.99659 0.00008 0.00000 0.05338 0.05354 1.05014 D71 3.07400 0.00022 0.00000 0.05742 0.05748 3.13148 D72 -1.12373 -0.00049 0.00000 0.04036 0.04051 -1.08323 D73 2.62898 -0.00023 0.00000 -0.35047 -0.35013 2.27885 D74 -1.55116 0.00091 0.00000 -0.34664 -0.34673 -1.89789 D75 0.61827 -0.00115 0.00000 -0.36898 -0.36924 0.24904 D76 2.21668 0.00034 0.00000 0.24116 0.24116 2.45783 D77 -1.95014 0.00018 0.00000 0.24063 0.24064 -1.70951 D78 0.17106 -0.00026 0.00000 0.23549 0.23549 0.40654 D79 1.05997 -0.00018 0.00000 0.00115 0.00116 1.06113 D80 -3.11561 -0.00016 0.00000 0.00264 0.00264 -3.11297 D81 -1.00933 -0.00012 0.00000 0.00939 0.00940 -0.99993 D82 -3.04871 -0.00010 0.00000 -0.00155 -0.00155 -3.05026 D83 -0.94111 -0.00009 0.00000 -0.00006 -0.00007 -0.94118 D84 1.16517 -0.00004 0.00000 0.00669 0.00669 1.17186 D85 -1.12534 0.00021 0.00000 0.00304 0.00304 -1.12230 D86 0.98227 0.00022 0.00000 0.00453 0.00452 0.98678 D87 3.08855 0.00026 0.00000 0.01128 0.01128 3.09982 Item Value Threshold Converged? Maximum Force 0.003249 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 0.712390 0.001800 NO RMS Displacement 0.165883 0.001200 NO Predicted change in Energy=-9.681030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111746 0.042228 -0.091974 2 1 0 -0.171413 0.038799 1.006319 3 6 0 1.355319 0.000785 -0.541307 4 1 0 1.871955 -0.859993 -0.095518 5 1 0 1.377028 -0.135205 -1.629586 6 6 0 2.084411 1.296909 -0.156786 7 6 0 1.394659 2.564684 -0.705089 8 6 0 -0.110022 2.555452 -0.431671 9 6 0 -0.800304 1.291188 -0.646412 10 1 0 -1.858209 1.348781 -0.364216 11 6 0 -0.859478 3.807835 -0.827659 12 1 0 -0.336084 4.714369 -0.512002 13 1 0 -0.951305 3.831691 -1.922387 14 1 0 -1.868238 3.814893 -0.407829 15 1 0 1.825238 3.437115 -0.200495 16 6 0 1.634240 2.742668 -2.229340 17 1 0 1.369231 3.755871 -2.552104 18 1 0 2.699308 2.596601 -2.447130 19 1 0 1.042569 2.030985 -2.816648 20 1 0 3.122747 1.274363 -0.513673 21 1 0 2.120183 1.375637 0.936143 22 1 0 -0.642805 -0.847374 -0.457859 23 1 0 -0.772661 1.101207 -1.833156 24 8 0 -0.625869 0.566773 -3.268726 25 6 0 -1.836323 0.694049 -3.903282 26 1 0 -1.730172 1.012402 -4.971353 27 6 0 -2.661577 -0.611189 -3.906801 28 1 0 -2.879499 -0.924526 -2.876801 29 1 0 -3.616902 -0.506230 -4.442613 30 1 0 -2.087577 -1.419919 -4.378295 31 1 0 -2.493656 1.481892 -3.451997 32 35 0 -0.121508 2.920615 1.961875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099919 0.000000 3 C 1.534893 2.174283 0.000000 4 H 2.179240 2.489423 1.098445 0.000000 5 H 2.147598 3.062016 1.096957 1.767381 0.000000 6 C 2.530125 2.832737 1.536024 2.168206 2.172667 7 C 3.001324 3.429518 2.569426 3.511097 2.853841 8 C 2.536078 2.899159 2.947129 3.963142 3.299387 9 C 1.530168 2.166911 2.514537 3.474483 2.782445 10 H 2.198028 2.537656 3.489300 4.343386 3.777583 11 C 3.908981 4.247652 4.413724 5.457599 4.603544 12 H 4.696345 4.918676 5.007952 6.010193 5.263281 13 H 4.291305 4.855057 4.680143 5.772361 4.609028 14 H 4.173491 4.374690 4.995653 5.995093 5.256207 15 H 3.910108 4.122083 3.485017 4.298645 3.873586 16 C 3.861240 4.587023 3.231899 4.193909 2.950935 17 H 4.694324 5.371460 4.259597 5.252976 3.998947 18 H 4.469184 5.168143 3.489517 4.261765 3.143179 19 H 3.565311 4.478575 3.065404 4.055883 2.492661 20 H 3.486822 3.832556 2.178661 2.508946 2.505929 21 H 2.795802 2.653954 2.158262 2.474668 3.068858 22 H 1.098766 1.775198 2.172288 2.540761 2.441281 23 H 2.142419 3.090765 2.721783 3.722860 2.488236 24 O 3.260555 4.331432 3.418225 4.282994 2.681632 25 C 4.233805 5.225463 4.687224 5.537639 4.022807 26 H 5.231528 6.253815 5.492625 6.344679 4.705221 27 C 4.634813 5.546364 5.276032 5.927959 4.660751 28 H 4.043554 4.831185 4.923862 5.505998 4.505174 29 H 5.613821 6.469878 6.340366 7.010702 5.743702 30 H 4.941086 5.898611 5.347374 5.859488 4.605364 31 H 4.363013 5.229906 5.047812 5.984057 4.573661 32 Br 3.536029 3.036517 4.119751 4.743391 4.947952 6 7 8 9 10 6 C 0.000000 7 C 1.543906 0.000000 8 C 2.544608 1.529349 0.000000 9 C 2.925978 2.538325 1.456354 0.000000 10 H 3.948414 3.489379 2.125268 1.096410 0.000000 11 C 3.926997 2.577127 1.512268 2.523859 2.694289 12 H 4.202858 2.766569 2.172207 3.457128 3.696741 13 H 4.331056 2.930985 2.135130 2.846941 3.068423 14 H 4.693261 3.506834 2.162888 2.750726 2.466518 15 H 2.156285 1.095970 2.139159 3.420134 4.237420 16 C 2.566779 1.553196 2.511794 3.246453 4.197476 17 H 3.506498 2.197962 2.850514 3.796472 4.582282 18 H 2.704251 2.176657 3.457760 4.146562 5.163967 19 H 2.949435 2.206237 2.700305 2.941667 3.859319 20 H 1.098188 2.165146 3.478320 3.925332 4.983753 21 H 1.096344 2.152640 2.869964 3.322778 4.185601 22 H 3.482284 3.981773 3.444381 2.152627 2.511786 23 H 3.318339 2.848083 2.125577 1.202172 1.843229 24 O 4.190810 3.827064 3.502831 2.726121 3.250596 25 C 5.456357 4.915990 4.300816 3.469454 3.599187 26 H 6.149150 5.511366 5.061087 4.432549 4.621175 27 C 6.342543 6.065491 5.349259 4.208742 4.127565 28 H 6.080597 5.929531 5.075323 3.769227 3.538932 29 H 7.356942 6.965296 6.144897 5.057181 4.813252 30 H 6.527464 6.441698 5.940550 4.788958 4.881715 31 H 5.643699 4.882308 3.994573 3.282547 3.155298 32 Br 3.462835 3.088389 2.421268 3.149438 3.301134 11 12 13 14 15 11 C 0.000000 12 H 1.093336 0.000000 13 H 1.098831 1.773923 0.000000 14 H 1.092659 1.779720 1.770574 0.000000 15 H 2.781810 2.529768 3.290865 3.718530 0.000000 16 C 3.052527 3.273994 2.822275 4.090834 2.152894 17 H 2.818431 2.826452 2.405656 3.883632 2.416529 18 H 4.093255 4.176515 3.889445 5.148346 2.553005 19 H 3.275829 3.796398 2.831569 4.178222 3.071487 20 H 4.730242 4.878234 5.012216 5.601377 2.541478 21 H 4.231426 4.390616 4.861835 4.864538 2.372473 22 H 4.674898 5.570457 4.912603 4.820883 4.951193 23 H 2.888667 3.871820 2.737777 3.255140 3.856310 24 O 4.064218 4.988593 3.546581 4.503165 4.864241 25 C 4.484345 5.469413 3.814709 4.686030 5.885752 26 H 5.073732 5.961029 4.225071 5.357124 6.425050 27 C 5.679476 6.730093 5.157724 5.697578 7.089216 28 H 5.538475 6.622565 5.220195 5.438801 6.951336 29 H 6.267570 7.312190 5.681066 6.165177 7.947479 30 H 6.437753 7.459588 5.907793 6.573885 7.506991 31 H 3.868811 4.873151 3.200018 3.886001 5.748740 32 Br 3.018818 3.063277 4.075060 3.076734 2.955069 16 17 18 19 20 16 C 0.000000 17 H 1.095896 0.000000 18 H 1.096877 1.767494 0.000000 19 H 1.096128 1.775366 1.789204 0.000000 20 H 2.704642 3.658949 2.380309 3.194262 0.000000 21 H 3.482125 4.289208 3.643168 3.959062 1.765603 22 H 4.605592 5.442795 5.194986 4.085257 4.322529 23 H 2.940158 3.485947 3.829848 2.264245 4.116457 24 O 3.304987 3.829403 3.981461 2.265387 4.705648 25 C 4.363912 4.634222 5.129526 3.355025 6.034782 26 H 4.672443 4.794340 5.338697 3.656277 6.594722 27 C 5.702304 6.095394 6.415578 4.678698 6.966134 28 H 5.851611 6.329554 6.611055 4.911342 6.815163 29 H 6.559604 6.826497 7.314645 5.549045 8.001872 30 H 5.983064 6.486394 6.540345 4.913787 7.024382 31 H 4.485975 4.571945 5.405480 3.634565 6.341987 32 Br 4.547592 4.826589 5.244170 4.998080 4.400417 21 22 23 24 25 21 H 0.000000 22 H 3.810396 0.000000 23 H 4.014084 2.388571 0.000000 24 O 5.086845 3.146597 1.538840 0.000000 25 C 6.287967 3.958713 2.362748 1.372610 0.000000 26 H 7.060856 5.001276 3.282224 2.077741 1.119550 27 C 7.089909 4.003302 3.286382 2.436973 1.544248 28 H 6.695231 3.295457 3.103475 2.730645 2.182124 29 H 8.086197 4.983965 4.181247 3.387569 2.214048 30 H 7.332369 4.217226 3.816125 2.704566 2.181198 31 H 6.368247 4.220899 2.393197 2.087979 1.120911 32 Br 2.909340 4.508281 4.258697 5.757963 6.503711 26 27 28 29 30 26 H 0.000000 27 C 2.153331 0.000000 28 H 3.075677 1.098439 0.000000 29 H 2.479023 1.100344 1.780590 0.000000 30 H 2.528961 1.098101 1.768343 1.782638 0.000000 31 H 1.764021 2.148495 2.504111 2.489102 3.073017 32 Br 7.368767 7.305268 6.767895 8.060925 7.931167 31 32 31 H 0.000000 32 Br 6.083340 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359683 0.262936 -1.760847 2 1 0 0.554651 -0.021863 -2.301867 3 6 0 -0.341952 1.765538 -1.448168 4 1 0 -0.198705 2.349933 -2.367158 5 1 0 -1.320547 2.041838 -1.036676 6 6 0 0.768260 2.104204 -0.442135 7 6 0 0.669504 1.288880 0.865206 8 6 0 0.469126 -0.202175 0.590415 9 6 0 -0.471671 -0.545949 -0.466792 10 1 0 -0.507663 -1.626702 -0.647878 11 6 0 0.475899 -1.102893 1.805165 12 1 0 1.295913 -0.862907 2.487345 13 1 0 -0.469472 -0.967797 2.348720 14 1 0 0.548346 -2.154578 1.517740 15 1 0 1.608408 1.408250 1.417802 16 6 0 -0.477817 1.796719 1.780723 17 1 0 -0.377175 1.394285 2.795074 18 1 0 -0.424396 2.889825 1.854242 19 1 0 -1.461415 1.506435 1.393727 20 1 0 0.750814 3.174330 -0.196077 21 1 0 1.741727 1.894043 -0.900573 22 1 0 -1.217016 0.022465 -2.404618 23 1 0 -1.556201 -0.231945 -0.053980 24 8 0 -2.971214 0.321227 0.190494 25 6 0 -3.798339 -0.729226 0.501091 26 1 0 -4.533818 -0.473699 1.305559 27 6 0 -4.616377 -1.237020 -0.706246 28 1 0 -3.942836 -1.592376 -1.497848 29 1 0 -5.296895 -2.059748 -0.440213 30 1 0 -5.212771 -0.418095 -1.129923 31 1 0 -3.252124 -1.619014 0.908971 32 35 0 2.661120 -0.789388 -0.253909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9610241 0.3381217 0.3225440 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1079.1496040504 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998548 0.053082 -0.007150 -0.005832 Ang= 6.18 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14932083. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 169. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 1481 169. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2226. Iteration 1 A^-1*A deviation from orthogonality is 5.54D-15 for 1452 1414. Error on total polarization charges = 0.01180 SCF Done: E(RB3LYP) = -3040.12923210 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19763902D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262595. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.49D+02 1.50D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.38D+01 1.45D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.90D-01 1.24D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.73D-03 6.25D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.73D-06 2.89D-04. 52 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.86D-09 5.23D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.87D-12 1.15D-07. 1 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.40D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 536 with 99 vectors. Isotropic polarizability for W= 0.000000 206.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234071 -0.000283445 0.000119513 2 1 0.000015234 -0.000011561 -0.000056397 3 6 0.000243997 -0.000184215 0.000012684 4 1 0.000017668 -0.000019581 0.000011471 5 1 -0.000046151 -0.000462000 0.000149080 6 6 -0.000038063 0.000104370 -0.000050907 7 6 0.000043772 -0.000171192 0.000041170 8 6 0.000178409 0.000011131 0.000030559 9 6 -0.000148700 0.000211095 0.000030907 10 1 -0.000032481 0.000164729 -0.000002109 11 6 -0.000037568 0.000073142 -0.000096613 12 1 -0.000038146 -0.000112455 0.000021931 13 1 -0.000027575 -0.000276801 0.000059629 14 1 -0.000088043 0.000063642 0.000099189 15 1 -0.000005057 -0.000067898 -0.000015828 16 6 -0.000052506 0.000019410 -0.000038438 17 1 0.000025576 -0.000000854 0.000068259 18 1 0.000016817 0.000027417 0.000069999 19 1 0.000192688 -0.000082382 -0.000273160 20 1 0.000005341 -0.000023633 0.000096795 21 1 -0.000021195 0.000071803 0.000026505 22 1 0.000662683 0.000599869 0.000802172 23 1 0.000069795 -0.000061951 0.000080112 24 8 -0.000730673 0.000836742 -0.001059404 25 6 -0.000516746 -0.000579592 0.000106150 26 1 0.000189802 0.000122408 0.000006602 27 6 0.000194205 -0.000138101 0.000034089 28 1 -0.000217897 0.000057094 0.000080945 29 1 0.000100658 0.000059571 -0.000096368 30 1 0.000037630 0.000042326 -0.000325904 31 1 0.000002992 0.000127473 -0.000139200 32 35 -0.000230536 -0.000116561 0.000206564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059404 RMS 0.000246274 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002349418 RMS 0.000437634 Search for a saddle point. Step number 22 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01904 -0.00074 0.00034 0.00242 0.00304 Eigenvalues --- 0.00339 0.00361 0.00566 0.00923 0.01323 Eigenvalues --- 0.01698 0.01952 0.02896 0.03108 0.03711 Eigenvalues --- 0.03969 0.04047 0.04054 0.04229 0.04357 Eigenvalues --- 0.04462 0.04497 0.04661 0.04671 0.04816 Eigenvalues --- 0.04852 0.05084 0.05226 0.05329 0.05461 Eigenvalues --- 0.05592 0.05870 0.06288 0.06390 0.06488 Eigenvalues --- 0.06940 0.07114 0.07220 0.07777 0.07811 Eigenvalues --- 0.08798 0.09404 0.10172 0.10661 0.12175 Eigenvalues --- 0.12274 0.12303 0.12531 0.12690 0.13086 Eigenvalues --- 0.14216 0.14701 0.15191 0.16370 0.16462 Eigenvalues --- 0.17528 0.17950 0.19178 0.20354 0.23067 Eigenvalues --- 0.23865 0.24211 0.25162 0.25682 0.25933 Eigenvalues --- 0.26722 0.27496 0.27611 0.28046 0.30129 Eigenvalues --- 0.30575 0.32369 0.32796 0.32914 0.32994 Eigenvalues --- 0.33112 0.33225 0.33307 0.33361 0.33499 Eigenvalues --- 0.33540 0.33609 0.33885 0.33965 0.33985 Eigenvalues --- 0.34300 0.34463 0.35025 0.35397 0.42172 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 0.65538 -0.56849 -0.23722 0.12325 -0.11664 A63 D55 D60 D41 D13 1 0.09500 0.09333 -0.07976 0.07779 -0.07437 RFO step: Lambda0=2.906942979D-05 Lambda=-1.49011401D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19947307 RMS(Int)= 0.03687817 Iteration 2 RMS(Cart)= 0.11937154 RMS(Int)= 0.01177515 Iteration 3 RMS(Cart)= 0.04968191 RMS(Int)= 0.00106798 Iteration 4 RMS(Cart)= 0.00160816 RMS(Int)= 0.00060416 Iteration 5 RMS(Cart)= 0.00000163 RMS(Int)= 0.00060416 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07855 -0.00005 0.00000 0.00072 0.00072 2.07927 R2 2.90053 -0.00004 0.00000 -0.00081 -0.00083 2.89969 R3 2.89160 0.00104 0.00000 0.00696 0.00683 2.89843 R4 2.07637 -0.00108 0.00000 -0.00536 -0.00536 2.07100 R5 2.07576 0.00003 0.00000 -0.00077 -0.00077 2.07498 R6 2.07295 -0.00009 0.00000 0.00368 0.00368 2.07662 R7 2.90266 -0.00012 0.00000 -0.00232 -0.00202 2.90064 R8 2.91756 -0.00001 0.00000 -0.00317 -0.00303 2.91453 R9 2.07528 -0.00003 0.00000 -0.00074 -0.00074 2.07454 R10 2.07179 0.00003 0.00000 -0.00040 -0.00040 2.07139 R11 2.89005 0.00040 0.00000 -0.00433 -0.00435 2.88570 R12 2.07108 -0.00006 0.00000 -0.00069 -0.00069 2.07039 R13 2.93511 0.00020 0.00000 0.00146 0.00146 2.93657 R14 2.75211 -0.00029 0.00000 -0.01006 -0.01034 2.74177 R15 2.85777 -0.00012 0.00000 -0.00464 -0.00464 2.85313 R16 4.57553 0.00018 0.00000 0.12244 0.12244 4.69797 R17 2.07191 0.00004 0.00000 0.00072 0.00072 2.07263 R18 2.27178 0.00118 0.00000 0.04366 0.04367 2.31544 R19 2.06611 -0.00010 0.00000 -0.00089 -0.00089 2.06521 R20 2.07649 -0.00005 0.00000 -0.00035 -0.00035 2.07614 R21 2.06483 0.00011 0.00000 0.00030 0.00030 2.06512 R22 2.07094 -0.00003 0.00000 0.00004 0.00004 2.07099 R23 2.07280 0.00000 0.00000 -0.00017 -0.00017 2.07263 R24 2.07138 0.00010 0.00000 0.00104 0.00104 2.07242 R25 2.90799 0.00103 0.00000 -0.04353 -0.04354 2.86444 R26 2.59386 0.00030 0.00000 0.00159 0.00159 2.59545 R27 2.11564 0.00005 0.00000 -0.00125 -0.00125 2.11440 R28 2.91821 -0.00007 0.00000 -0.00630 -0.00630 2.91191 R29 2.11821 0.00003 0.00000 -0.00251 -0.00251 2.11570 R30 2.07575 0.00011 0.00000 0.00029 0.00029 2.07604 R31 2.07935 -0.00004 0.00000 -0.00014 -0.00014 2.07921 R32 2.07511 0.00013 0.00000 0.00072 0.00072 2.07583 A1 1.92205 -0.00011 0.00000 -0.01783 -0.01789 1.90417 A2 1.91765 -0.00036 0.00000 -0.02409 -0.02393 1.89371 A3 1.87943 -0.00001 0.00000 -0.02823 -0.02783 1.85160 A4 1.92417 0.00073 0.00000 0.01042 0.00951 1.93368 A5 1.92050 -0.00041 0.00000 0.01164 0.01059 1.93109 A6 1.89938 0.00014 0.00000 0.04795 0.04762 1.94699 A7 1.93040 0.00022 0.00000 -0.00287 -0.00302 1.92738 A8 1.88882 -0.00003 0.00000 0.02637 0.02636 1.91519 A9 1.93651 -0.00049 0.00000 -0.01545 -0.01530 1.92122 A10 1.87148 -0.00018 0.00000 -0.00710 -0.00710 1.86438 A11 1.91389 0.00005 0.00000 0.00121 0.00117 1.91506 A12 1.92151 0.00045 0.00000 -0.00158 -0.00163 1.91988 A13 1.97353 0.00042 0.00000 -0.00033 -0.00058 1.97295 A14 1.92849 -0.00008 0.00000 0.00420 0.00415 1.93264 A15 1.90248 -0.00013 0.00000 -0.00712 -0.00695 1.89554 A16 1.90060 0.00003 0.00000 0.00299 0.00304 1.90364 A17 1.88562 -0.00030 0.00000 -0.00123 -0.00116 1.88446 A18 1.86982 0.00005 0.00000 0.00146 0.00144 1.87126 A19 1.95099 -0.00024 0.00000 0.00562 0.00564 1.95663 A20 1.89087 -0.00010 0.00000 -0.00285 -0.00265 1.88821 A21 1.95380 0.00011 0.00000 0.00101 0.00078 1.95457 A22 1.88497 -0.00008 0.00000 -0.00122 -0.00131 1.88366 A23 1.90488 0.00041 0.00000 -0.00425 -0.00411 1.90077 A24 1.87550 -0.00011 0.00000 0.00148 0.00147 1.87697 A25 2.03221 0.00040 0.00000 0.01797 0.01726 2.04947 A26 2.02170 0.00033 0.00000 0.00061 0.00015 2.02185 A27 1.75228 -0.00015 0.00000 -0.01585 -0.01563 1.73665 A28 2.03243 -0.00070 0.00000 0.01060 0.01060 2.04303 A29 1.84880 -0.00005 0.00000 -0.01533 -0.01521 1.83359 A30 1.70278 0.00015 0.00000 -0.01483 -0.01489 1.68790 A31 2.02846 -0.00095 0.00000 -0.02204 -0.02087 2.00759 A32 1.96471 0.00002 0.00000 -0.00100 -0.00079 1.96391 A33 1.79092 0.00183 0.00000 0.09178 0.09220 1.88313 A34 1.95388 0.00045 0.00000 -0.00810 -0.01036 1.94352 A35 1.84611 -0.00073 0.00000 -0.01655 -0.01698 1.82913 A36 1.85935 -0.00053 0.00000 -0.03844 -0.03924 1.82011 A37 1.95391 -0.00000 0.00000 -0.00030 -0.00031 1.95361 A38 1.89681 -0.00033 0.00000 -0.00667 -0.00667 1.89014 A39 1.94150 0.00010 0.00000 0.00424 0.00425 1.94574 A40 1.88561 0.00020 0.00000 -0.00016 -0.00017 1.88543 A41 1.90252 -0.00003 0.00000 0.00080 0.00079 1.90331 A42 1.88126 0.00007 0.00000 0.00203 0.00204 1.88330 A43 1.93657 -0.00011 0.00000 -0.00267 -0.00269 1.93389 A44 1.90643 -0.00020 0.00000 0.00010 0.00010 1.90653 A45 1.94782 0.00045 0.00000 -0.00237 -0.00238 1.94544 A46 1.87491 0.00005 0.00000 0.00121 0.00121 1.87612 A47 1.88803 -0.00006 0.00000 -0.00526 -0.00528 1.88275 A48 1.90846 -0.00015 0.00000 0.00931 0.00931 1.91777 A49 1.89120 0.00178 0.00000 0.10246 0.10246 1.99366 A50 1.96470 -0.00039 0.00000 -0.01143 -0.01144 1.95326 A51 1.97572 0.00055 0.00000 -0.00536 -0.00539 1.97033 A52 1.97817 -0.00011 0.00000 0.00910 0.00911 1.98728 A53 1.86381 -0.00019 0.00000 0.00368 0.00363 1.86744 A54 1.81299 -0.00004 0.00000 -0.00105 -0.00105 1.81194 A55 1.85626 0.00015 0.00000 0.00601 0.00600 1.86226 A56 1.92303 0.00015 0.00000 -0.00292 -0.00293 1.92010 A57 1.96542 -0.00019 0.00000 -0.00245 -0.00246 1.96296 A58 1.92210 -0.00012 0.00000 -0.00073 -0.00073 1.92137 A59 1.88765 -0.00000 0.00000 -0.00076 -0.00077 1.88687 A60 1.87155 0.00017 0.00000 0.00535 0.00535 1.87690 A61 1.89125 0.00001 0.00000 0.00198 0.00198 1.89323 A62 2.97960 0.00235 0.00000 0.11597 0.11722 3.09682 A63 3.00689 0.00211 0.00000 0.13644 0.13665 3.14355 D1 0.96112 -0.00011 0.00000 0.05453 0.05458 1.01570 D2 3.00640 -0.00023 0.00000 0.05994 0.06000 3.06640 D3 -1.16686 0.00000 0.00000 0.06548 0.06537 -1.10149 D4 3.08001 -0.00015 0.00000 0.01952 0.01939 3.09940 D5 -1.15790 -0.00027 0.00000 0.02493 0.02481 -1.13309 D6 0.95202 -0.00004 0.00000 0.03048 0.03018 0.98220 D7 -1.10805 0.00022 0.00000 0.09303 0.09306 -1.01499 D8 0.93723 0.00011 0.00000 0.09844 0.09847 1.03570 D9 3.04715 0.00034 0.00000 0.10399 0.10384 -3.13219 D10 1.24626 -0.00006 0.00000 -0.04425 -0.04456 1.20170 D11 -1.03995 0.00018 0.00000 -0.00965 -0.00900 -1.04896 D12 -3.03187 -0.00022 0.00000 -0.01541 -0.01538 -3.04725 D13 -0.87524 -0.00016 0.00000 -0.01299 -0.01303 -0.88827 D14 3.12172 0.00008 0.00000 0.02161 0.02254 -3.13893 D15 1.12981 -0.00032 0.00000 0.01585 0.01616 1.14596 D16 -2.98307 -0.00020 0.00000 -0.06406 -0.06489 -3.04797 D17 1.01390 0.00005 0.00000 -0.02947 -0.02933 0.98457 D18 -0.97802 -0.00036 0.00000 -0.03523 -0.03571 -1.01373 D19 -0.97041 0.00025 0.00000 -0.00605 -0.00612 -0.97653 D20 -3.10577 -0.00002 0.00000 -0.01281 -0.01276 -3.11852 D21 1.12710 0.00005 0.00000 -0.01275 -0.01273 1.11437 D22 -3.10801 0.00026 0.00000 0.00705 0.00694 -3.10108 D23 1.03982 -0.00001 0.00000 0.00029 0.00030 1.04012 D24 -1.01049 0.00006 0.00000 0.00035 0.00033 -1.01017 D25 1.12010 0.00018 0.00000 0.01593 0.01585 1.13595 D26 -1.01525 -0.00009 0.00000 0.00917 0.00921 -1.00604 D27 -3.06557 -0.00001 0.00000 0.00923 0.00924 -3.05633 D28 0.83594 0.00011 0.00000 -0.01651 -0.01631 0.81963 D29 2.91089 -0.00020 0.00000 -0.01647 -0.01625 2.89463 D30 -1.30734 -0.00033 0.00000 -0.01585 -0.01567 -1.32301 D31 2.98679 0.00031 0.00000 -0.00915 -0.00912 2.97766 D32 -1.22145 -0.00000 0.00000 -0.00911 -0.00907 -1.23051 D33 0.84351 -0.00013 0.00000 -0.00849 -0.00849 0.83503 D34 -1.27119 0.00021 0.00000 -0.00650 -0.00644 -1.27763 D35 0.80376 -0.00009 0.00000 -0.00646 -0.00638 0.79738 D36 2.86872 -0.00022 0.00000 -0.00584 -0.00580 2.86292 D37 -0.74015 -0.00047 0.00000 0.02322 0.02371 -0.71645 D38 3.05586 -0.00026 0.00000 -0.02294 -0.02268 3.03318 D39 1.24527 -0.00046 0.00000 0.00258 0.00278 1.24805 D40 -2.81860 -0.00016 0.00000 0.02416 0.02446 -2.79414 D41 0.97742 0.00005 0.00000 -0.02200 -0.02193 0.95549 D42 -0.83318 -0.00014 0.00000 0.00352 0.00353 -0.82964 D43 1.43073 -0.00021 0.00000 0.02536 0.02563 1.45636 D44 -1.05644 0.00000 0.00000 -0.02081 -0.02075 -1.07720 D45 -2.86704 -0.00019 0.00000 0.00471 0.00471 -2.86233 D46 -2.88648 0.00012 0.00000 0.03324 0.03320 -2.85328 D47 -0.82274 -0.00001 0.00000 0.03318 0.03313 -0.78961 D48 1.28964 -0.00004 0.00000 0.04339 0.04334 1.33297 D49 1.22748 0.00006 0.00000 0.02840 0.02841 1.25589 D50 -2.99197 -0.00007 0.00000 0.02834 0.02834 -2.96363 D51 -0.87959 -0.00010 0.00000 0.03855 0.03855 -0.84104 D52 -0.81241 -0.00001 0.00000 0.03128 0.03133 -0.78108 D53 1.25133 -0.00014 0.00000 0.03122 0.03126 1.28259 D54 -2.91948 -0.00017 0.00000 0.04143 0.04147 -2.87801 D55 0.78233 0.00019 0.00000 -0.01840 -0.01846 0.76386 D56 3.07361 -0.00025 0.00000 -0.04940 -0.04904 3.02457 D57 -1.19134 -0.00108 0.00000 -0.10894 -0.10955 -1.30090 D58 -3.01775 0.00037 0.00000 0.02430 0.02459 -2.99316 D59 -0.72646 -0.00007 0.00000 -0.00670 -0.00599 -0.73245 D60 1.29177 -0.00090 0.00000 -0.06624 -0.06650 1.22527 D61 -1.14766 0.00021 0.00000 0.00189 0.00208 -1.14558 D62 1.14362 -0.00023 0.00000 -0.02911 -0.02849 1.11513 D63 -3.12133 -0.00106 0.00000 -0.08865 -0.08901 3.07285 D64 -0.79049 0.00011 0.00000 0.01682 0.01667 -0.77383 D65 1.29085 0.00014 0.00000 0.01209 0.01195 1.30280 D66 -2.92386 0.00009 0.00000 0.01293 0.01278 -2.91107 D67 3.00561 -0.00010 0.00000 -0.03217 -0.03210 2.97350 D68 -1.19624 -0.00007 0.00000 -0.03689 -0.03682 -1.23306 D69 0.87224 -0.00012 0.00000 -0.03605 -0.03599 0.83626 D70 1.05014 0.00012 0.00000 -0.00914 -0.00906 1.04107 D71 3.13148 0.00014 0.00000 -0.01387 -0.01378 3.11770 D72 -1.08323 0.00009 0.00000 -0.01302 -0.01294 -1.09617 D73 2.27885 0.00042 0.00000 0.47953 0.48147 2.76032 D74 -1.89789 0.00051 0.00000 0.51708 0.51147 -1.38642 D75 0.24904 -0.00083 0.00000 0.41454 0.41820 0.66724 D76 2.45783 -0.00041 0.00000 -0.05198 -0.05203 2.40581 D77 -1.70951 -0.00054 0.00000 -0.05974 -0.05971 -1.76922 D78 0.40654 -0.00000 0.00000 -0.04890 -0.04888 0.35766 D79 1.06113 0.00030 0.00000 0.04165 0.04165 1.10278 D80 -3.11297 0.00027 0.00000 0.03696 0.03697 -3.07600 D81 -0.99993 0.00007 0.00000 0.03732 0.03732 -0.96261 D82 -3.05026 0.00002 0.00000 0.02625 0.02623 -3.02403 D83 -0.94118 0.00000 0.00000 0.02155 0.02155 -0.91963 D84 1.17186 -0.00021 0.00000 0.02191 0.02190 1.19377 D85 -1.12230 -0.00004 0.00000 0.02923 0.02923 -1.09307 D86 0.98678 -0.00006 0.00000 0.02453 0.02454 1.01133 D87 3.09982 -0.00027 0.00000 0.02489 0.02490 3.12472 Item Value Threshold Converged? Maximum Force 0.002349 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 1.377913 0.001800 NO RMS Displacement 0.325651 0.001200 NO Predicted change in Energy=-1.321964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152645 -0.016956 0.191889 2 1 0 0.122203 0.185358 1.273003 3 6 0 1.608738 0.040105 -0.288819 4 1 0 2.221905 -0.687959 0.258565 5 1 0 1.659802 -0.236048 -1.351230 6 6 0 2.175835 1.451890 -0.085480 7 6 0 1.336395 2.545091 -0.777538 8 6 0 -0.156874 2.383706 -0.501898 9 6 0 -0.699090 1.038148 -0.524903 10 1 0 -1.746567 1.024029 -0.200033 11 6 0 -1.044695 3.490823 -1.017264 12 1 0 -0.627620 4.479164 -0.808501 13 1 0 -1.133676 3.382584 -2.106939 14 1 0 -2.048886 3.429998 -0.590476 15 1 0 1.649070 3.517876 -0.382220 16 6 0 1.565060 2.568625 -2.314409 17 1 0 1.205540 3.509154 -2.747063 18 1 0 2.640077 2.500408 -2.520877 19 1 0 1.036931 1.745937 -2.811372 20 1 0 3.210459 1.510988 -0.447728 21 1 0 2.195251 1.669634 0.988635 22 1 0 -0.258692 -1.024121 0.059678 23 1 0 -0.746827 0.740162 -1.712437 24 8 0 -0.742398 0.347875 -3.176587 25 6 0 -1.791998 0.858872 -3.900184 26 1 0 -1.465279 1.232149 -4.903098 27 6 0 -2.909474 -0.173265 -4.145861 28 1 0 -3.350661 -0.484643 -3.189143 29 1 0 -3.715553 0.222930 -4.781359 30 1 0 -2.495734 -1.069917 -4.627007 31 1 0 -2.276173 1.750902 -3.427614 32 35 0 -0.208176 3.059855 1.889898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100302 0.000000 3 C 1.534452 2.161058 0.000000 4 H 2.176356 2.490083 1.098035 0.000000 5 H 2.168118 3.070568 1.098902 1.763979 0.000000 6 C 2.515500 2.768932 1.534953 2.167820 2.171991 7 C 2.984148 3.353703 2.566704 3.508597 2.858049 8 C 2.517999 2.839171 2.941981 3.958790 3.299210 9 C 1.533783 2.152729 2.525450 3.482166 2.805487 10 H 2.200968 2.522995 3.497722 4.346261 3.810038 11 C 3.898742 4.187251 4.413478 5.455331 4.616860 12 H 4.671691 4.830286 4.997661 5.996465 5.268783 13 H 4.300709 4.819076 4.690262 5.781423 4.633477 14 H 4.164171 4.325952 4.996056 5.993170 5.270009 15 H 3.881227 4.022034 3.479258 4.292760 3.876988 16 C 3.868032 4.542171 3.240113 4.202021 2.966964 17 H 4.709509 5.327492 4.270812 5.261421 4.022591 18 H 4.459096 5.108099 3.478338 4.250394 3.133242 19 H 3.592955 4.467018 3.098402 4.092984 2.539339 20 H 3.477635 3.775650 2.180426 2.512262 2.504593 21 H 2.766157 2.565437 2.152033 2.468189 3.064848 22 H 1.095929 1.755015 2.177458 2.511159 2.508453 23 H 2.238020 3.158460 2.839974 3.838977 2.622082 24 O 3.504402 4.535725 3.736545 4.654064 3.073021 25 C 4.614518 5.556946 5.027658 5.983251 4.428424 26 H 5.489703 6.462205 5.671166 6.627587 4.953534 27 C 5.311975 6.219627 5.944455 6.781956 5.356509 28 H 4.891141 5.693894 5.769132 6.556028 5.342701 29 H 6.305053 7.168339 6.968818 7.841171 6.393034 30 H 5.598606 6.575669 6.074431 6.802265 5.356727 31 H 4.703752 5.504447 5.279337 6.306240 4.873524 32 Br 3.532732 2.958453 4.143293 4.755277 4.985702 6 7 8 9 10 6 C 0.000000 7 C 1.542301 0.000000 8 C 2.546216 1.527048 0.000000 9 C 2.937596 2.545172 1.450880 0.000000 10 H 3.947331 3.485942 2.113520 1.096789 0.000000 11 C 3.923937 2.573222 1.509813 2.525366 2.691758 12 H 4.188856 2.756621 2.169459 3.453423 3.682422 13 H 4.332059 2.927448 2.127923 2.861482 3.094302 14 H 4.692142 3.504023 2.163858 2.747215 2.456120 15 H 2.152634 1.095606 2.135906 3.418079 4.216967 16 C 2.566762 1.553967 2.506880 3.266659 4.221757 17 H 3.501119 2.196718 2.857197 3.830337 4.623650 18 H 2.691853 2.177341 3.451497 4.155978 5.177707 19 H 2.968847 2.205630 2.676862 2.956801 3.884340 20 H 1.097799 2.165700 3.479009 3.938795 4.987042 21 H 1.096135 2.150215 2.874730 3.326677 4.167453 22 H 3.475431 3.998063 3.455289 2.188296 2.544827 23 H 3.419868 2.910604 2.124779 1.225279 1.835054 24 O 4.392024 3.860644 3.411951 2.740398 3.213318 25 C 5.536004 4.730866 4.067813 3.552338 3.704114 26 H 6.042801 5.156883 4.733769 4.448963 4.716063 27 C 6.707324 6.063206 5.233868 4.411876 4.284323 28 H 6.627597 6.079771 5.064483 4.055600 3.712679 29 H 7.633484 6.851656 5.970506 5.280250 5.050466 30 H 6.986310 6.524715 5.866371 4.949658 4.954186 31 H 5.574912 4.550196 3.667654 3.379488 3.350538 32 Br 3.488722 3.125044 2.486060 3.187407 3.298340 11 12 13 14 15 11 C 0.000000 12 H 1.092864 0.000000 13 H 1.098647 1.773280 0.000000 14 H 1.092816 1.779966 1.771868 0.000000 15 H 2.767740 2.507810 3.276680 3.704857 0.000000 16 C 3.056772 3.275022 2.826437 4.095670 2.154411 17 H 2.838327 2.838912 2.428520 3.904923 2.406091 18 H 4.101136 4.186353 3.897537 5.155284 2.567331 19 H 3.255245 3.775282 2.808269 4.158209 3.068429 20 H 4.727627 4.865294 5.012720 5.600329 2.543585 21 H 4.223459 4.369412 4.857831 4.858515 2.365070 22 H 4.707688 5.583547 4.987873 4.844241 4.946167 23 H 2.852740 3.848565 2.699570 3.192079 3.901985 24 O 3.825203 4.763251 3.241405 4.230173 4.855565 25 C 3.974526 4.901101 3.165160 4.198910 5.593506 26 H 4.514222 5.292495 3.542998 4.875432 5.946600 27 C 5.166339 6.163597 4.467071 5.134674 6.969206 28 H 5.083194 6.141807 4.587116 4.875664 6.992587 29 H 5.655176 6.590482 4.878732 5.534127 7.680382 30 H 5.994673 6.990217 5.294403 6.061558 7.499696 31 H 3.217709 4.125639 2.389952 3.304599 5.272964 32 Br 3.055665 3.077617 4.115265 3.110863 2.970129 16 17 18 19 20 16 C 0.000000 17 H 1.095919 0.000000 18 H 1.096789 1.768227 0.000000 19 H 1.096680 1.772428 1.795464 0.000000 20 H 2.703781 3.646822 2.366904 3.219664 0.000000 21 H 3.480722 4.280047 3.633831 3.973358 1.766056 22 H 4.676557 5.529227 5.242560 4.194614 4.326574 23 H 3.008399 3.542528 3.901687 2.324012 4.225372 24 O 3.316541 3.737999 4.062572 2.292154 4.942123 25 C 4.087514 4.164002 4.923456 3.158360 6.113042 26 H 4.203621 4.119043 4.912984 3.301569 6.464565 27 C 5.558204 5.696506 6.370763 4.586754 7.346188 28 H 5.852513 6.074933 6.726519 4.936513 7.385539 29 H 6.282754 6.257379 7.119742 5.365306 8.270979 30 H 5.922595 6.180736 6.599967 4.868807 7.529148 31 H 4.082029 3.959409 5.055042 3.369931 6.248232 32 Br 4.589321 4.868457 5.280195 5.037719 4.421601 21 22 23 24 25 21 H 0.000000 22 H 3.760467 0.000000 23 H 4.100673 2.547815 0.000000 24 O 5.265539 3.548205 1.515799 0.000000 25 C 6.360506 4.645127 2.427492 1.373452 0.000000 26 H 6.950064 5.583525 3.307347 2.070106 1.118890 27 C 7.471113 5.043527 3.381264 2.430493 1.540915 28 H 7.269929 4.517316 3.234310 2.737933 2.177164 29 H 8.385904 6.077884 4.301064 3.380911 2.209289 30 H 7.813188 5.193406 3.850945 2.681051 2.178014 31 H 6.285180 4.892054 2.510444 2.093792 1.119582 32 Br 2.919153 4.475614 4.318326 5.771438 6.393580 26 27 28 29 30 26 H 0.000000 27 C 2.152741 0.000000 28 H 3.072406 1.098595 0.000000 29 H 2.469226 1.100269 1.780157 0.000000 30 H 2.537237 1.098484 1.772258 1.784163 0.000000 31 H 1.761733 2.149271 2.491797 2.497827 3.073071 32 Br 7.146020 7.360738 6.945166 8.053291 8.047234 31 32 31 H 0.000000 32 Br 5.853709 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033425 0.907143 -1.791244 2 1 0 1.037591 0.656658 -2.164837 3 6 0 0.090432 2.257365 -1.064473 4 1 0 0.458682 3.040928 -1.739825 5 1 0 -0.920934 2.554609 -0.754039 6 6 0 1.007939 2.157296 0.162004 7 6 0 0.591997 1.037236 1.137273 8 6 0 0.304779 -0.276852 0.414395 9 6 0 -0.422946 -0.205028 -0.838726 10 1 0 -0.471187 -1.184802 -1.329300 11 6 0 0.031883 -1.469028 1.299710 12 1 0 0.737648 -1.529553 2.131928 13 1 0 -0.978642 -1.364011 1.717842 14 1 0 0.066087 -2.403579 0.734300 15 1 0 1.420209 0.865062 1.833529 16 6 0 -0.653314 1.431464 1.979055 17 1 0 -0.759095 0.773646 2.849184 18 1 0 -0.527588 2.454910 2.352815 19 1 0 -1.575216 1.360428 1.389344 20 1 0 1.038069 3.111672 0.703690 21 1 0 2.027632 1.946243 -0.180333 22 1 0 -0.612129 0.970777 -2.674573 23 1 0 -1.581416 0.028357 -0.515016 24 8 0 -3.000241 0.383437 -0.116897 25 6 0 -3.742139 -0.680738 0.334203 26 1 0 -4.356243 -0.411819 1.230013 27 6 0 -4.713109 -1.228379 -0.729622 28 1 0 -4.149223 -1.620126 -1.587222 29 1 0 -5.350165 -2.036931 -0.341039 30 1 0 -5.360942 -0.422186 -1.099803 31 1 0 -3.125259 -1.547373 0.683297 32 35 0 2.623154 -0.911237 -0.220578 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9195727 0.3437648 0.3153083 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1074.3093789469 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993986 -0.103454 0.028353 0.022046 Ang= -12.57 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= 14480427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1461 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2194. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 2196 2082. Error on total polarization charges = 0.01180 SCF Done: E(RB3LYP) = -3040.12770498 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19760604D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262595. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.48D+02 1.46D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.39D+01 1.11D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 9.10D-01 1.28D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.75D-03 6.14D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.73D-06 2.67D-04. 52 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.75D-09 4.67D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.77D-12 1.11D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.29D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 537 with 99 vectors. Isotropic polarizability for W= 0.000000 205.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000609405 0.000447563 0.000636244 2 1 0.000163091 0.000351450 -0.000113183 3 6 0.000339223 0.000264045 -0.000057249 4 1 0.000162981 -0.000018591 0.000089539 5 1 -0.000671688 -0.000455847 0.000699717 6 6 0.000320091 -0.000157328 0.000295591 7 6 0.000015082 -0.000096487 -0.000024622 8 6 0.000128971 0.000260780 -0.000594463 9 6 -0.000560070 -0.001221386 0.001060062 10 1 0.000037402 -0.000380356 0.000074993 11 6 0.000184076 0.000530528 -0.000598657 12 1 0.000091958 0.000097878 0.000356488 13 1 -0.000144972 -0.000155840 0.000702051 14 1 0.000044697 -0.000156496 0.000022538 15 1 -0.000125411 0.000042835 -0.000126125 16 6 -0.000208285 0.000022159 -0.000056491 17 1 -0.000010855 -0.000056370 -0.000053674 18 1 -0.000104264 -0.000112571 -0.000096466 19 1 0.000703877 0.000376783 0.000161126 20 1 0.000072849 0.000080564 -0.000125807 21 1 0.000140049 0.000214352 0.000070489 22 1 -0.001709928 -0.000116639 -0.003513408 23 1 -0.000398958 0.002767484 -0.000555225 24 8 0.002565484 -0.001908457 0.000957571 25 6 -0.000220034 0.000121473 0.000484255 26 1 -0.000157163 0.000033164 -0.000161333 27 6 -0.001037797 -0.000040160 0.000558986 28 1 -0.000032098 -0.000523632 -0.000361165 29 1 -0.000122392 -0.000210449 -0.000039443 30 1 -0.000195946 0.000484767 -0.000065907 31 1 0.000131927 -0.000732740 0.000047377 32 35 -0.000011302 0.000247524 0.000326190 ------------------------------------------------------------------- Cartesian Forces: Max 0.003513408 RMS 0.000694305 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006651705 RMS 0.000845523 Search for a saddle point. Step number 23 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02303 -0.00152 -0.00029 0.00232 0.00332 Eigenvalues --- 0.00349 0.00524 0.00547 0.00977 0.01184 Eigenvalues --- 0.01563 0.02016 0.02895 0.03539 0.03769 Eigenvalues --- 0.03924 0.04033 0.04077 0.04169 0.04312 Eigenvalues --- 0.04454 0.04530 0.04545 0.04638 0.04746 Eigenvalues --- 0.04802 0.04918 0.05066 0.05350 0.05441 Eigenvalues --- 0.05561 0.05771 0.06039 0.06157 0.06389 Eigenvalues --- 0.06826 0.07047 0.07189 0.07556 0.07939 Eigenvalues --- 0.08677 0.09189 0.10474 0.10578 0.12108 Eigenvalues --- 0.12212 0.12428 0.12567 0.12974 0.13423 Eigenvalues --- 0.14342 0.14575 0.15226 0.16095 0.16299 Eigenvalues --- 0.17309 0.18029 0.18728 0.19779 0.23149 Eigenvalues --- 0.23494 0.24089 0.25019 0.26037 0.26108 Eigenvalues --- 0.27062 0.27503 0.27720 0.27809 0.29763 Eigenvalues --- 0.30804 0.32480 0.32710 0.32943 0.32980 Eigenvalues --- 0.32996 0.33335 0.33431 0.33465 0.33477 Eigenvalues --- 0.33593 0.33617 0.33787 0.33824 0.33943 Eigenvalues --- 0.34277 0.34493 0.35077 0.36197 0.41722 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 -0.68219 0.53281 0.29141 -0.11995 0.10913 A49 D73 D38 D41 D55 1 -0.10388 -0.07696 -0.07496 -0.07305 -0.07039 RFO step: Lambda0=1.447507609D-04 Lambda=-3.47109328D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.14347854 RMS(Int)= 0.04399153 Iteration 2 RMS(Cart)= 0.13073237 RMS(Int)= 0.01664293 Iteration 3 RMS(Cart)= 0.05320027 RMS(Int)= 0.00120855 Iteration 4 RMS(Cart)= 0.00223485 RMS(Int)= 0.00010858 Iteration 5 RMS(Cart)= 0.00000337 RMS(Int)= 0.00010857 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07927 -0.00004 0.00000 -0.00089 -0.00089 2.07838 R2 2.89969 -0.00041 0.00000 -0.00101 -0.00106 2.89864 R3 2.89843 -0.00237 0.00000 -0.00591 -0.00585 2.89258 R4 2.07100 0.00117 0.00000 0.00322 0.00322 2.07423 R5 2.07498 0.00015 0.00000 0.00023 0.00023 2.07521 R6 2.07662 -0.00060 0.00000 -0.00022 -0.00022 2.07641 R7 2.90064 0.00058 0.00000 0.00017 0.00009 2.90073 R8 2.91453 0.00070 0.00000 0.00222 0.00216 2.91668 R9 2.07454 0.00011 0.00000 0.00024 0.00024 2.07478 R10 2.07139 0.00012 0.00000 0.00110 0.00110 2.07250 R11 2.88570 0.00074 0.00000 0.00721 0.00726 2.89296 R12 2.07039 -0.00004 0.00000 0.00033 0.00033 2.07072 R13 2.93657 0.00012 0.00000 0.00048 0.00048 2.93705 R14 2.74177 0.00092 0.00000 0.01637 0.01646 2.75822 R15 2.85313 -0.00002 0.00000 0.00175 0.00175 2.85488 R16 4.69797 0.00038 0.00000 -0.14340 -0.14340 4.55457 R17 2.07263 -0.00001 0.00000 0.00006 0.00006 2.07269 R18 2.31544 -0.00086 0.00000 -0.04978 -0.04978 2.26567 R19 2.06521 0.00019 0.00000 0.00120 0.00120 2.06641 R20 2.07614 -0.00066 0.00000 -0.00030 -0.00030 2.07584 R21 2.06512 -0.00003 0.00000 -0.00001 -0.00001 2.06511 R22 2.07099 -0.00002 0.00000 -0.00018 -0.00018 2.07080 R23 2.07263 -0.00008 0.00000 -0.00026 -0.00026 2.07237 R24 2.07242 -0.00069 0.00000 -0.00222 -0.00222 2.07021 R25 2.86444 -0.00065 0.00000 0.05943 0.05943 2.92387 R26 2.59545 0.00064 0.00000 -0.00671 -0.00671 2.58873 R27 2.11440 0.00011 0.00000 0.00424 0.00424 2.11863 R28 2.91191 0.00121 0.00000 0.00657 0.00657 2.91848 R29 2.11570 -0.00063 0.00000 0.00248 0.00248 2.11818 R30 2.07604 -0.00015 0.00000 -0.00034 -0.00034 2.07570 R31 2.07921 0.00003 0.00000 0.00093 0.00093 2.08013 R32 2.07583 -0.00043 0.00000 0.00003 0.00003 2.07586 A1 1.90417 -0.00063 0.00000 0.00676 0.00669 1.91086 A2 1.89371 0.00004 0.00000 0.01244 0.01243 1.90614 A3 1.85160 0.00112 0.00000 0.01573 0.01586 1.86746 A4 1.93368 0.00097 0.00000 0.00045 0.00036 1.93404 A5 1.93109 0.00069 0.00000 -0.00280 -0.00315 1.92794 A6 1.94699 -0.00219 0.00000 -0.03083 -0.03090 1.91610 A7 1.92738 0.00018 0.00000 0.00275 0.00274 1.93012 A8 1.91519 -0.00052 0.00000 -0.00832 -0.00835 1.90684 A9 1.92122 -0.00021 0.00000 0.00417 0.00420 1.92542 A10 1.86438 -0.00006 0.00000 -0.00137 -0.00136 1.86301 A11 1.91506 0.00018 0.00000 0.00267 0.00265 1.91771 A12 1.91988 0.00044 0.00000 -0.00010 -0.00011 1.91977 A13 1.97295 -0.00049 0.00000 -0.00098 -0.00112 1.97183 A14 1.93264 0.00021 0.00000 -0.00168 -0.00169 1.93095 A15 1.89554 0.00027 0.00000 0.00345 0.00353 1.89907 A16 1.90364 0.00001 0.00000 -0.00187 -0.00181 1.90183 A17 1.88446 0.00013 0.00000 0.00258 0.00259 1.88705 A18 1.87126 -0.00010 0.00000 -0.00137 -0.00139 1.86987 A19 1.95663 0.00013 0.00000 -0.00085 -0.00083 1.95580 A20 1.88821 0.00024 0.00000 -0.00225 -0.00223 1.88598 A21 1.95457 -0.00045 0.00000 0.00163 0.00159 1.95616 A22 1.88366 -0.00025 0.00000 0.00100 0.00096 1.88462 A23 1.90077 0.00043 0.00000 0.00312 0.00315 1.90392 A24 1.87697 -0.00012 0.00000 -0.00283 -0.00282 1.87415 A25 2.04947 -0.00039 0.00000 -0.01763 -0.01777 2.03170 A26 2.02185 -0.00002 0.00000 -0.00354 -0.00427 2.01758 A27 1.73665 0.00005 0.00000 0.01831 0.01838 1.75503 A28 2.04303 0.00055 0.00000 -0.00884 -0.00943 2.03361 A29 1.83359 0.00003 0.00000 0.01015 0.01031 1.84390 A30 1.68790 -0.00031 0.00000 0.02232 0.02239 1.71029 A31 2.00759 0.00022 0.00000 0.00978 0.00980 2.01738 A32 1.96391 0.00022 0.00000 -0.01026 -0.01043 1.95348 A33 1.88313 -0.00276 0.00000 -0.02912 -0.02919 1.85394 A34 1.94352 -0.00007 0.00000 0.00486 0.00498 1.94850 A35 1.82913 0.00237 0.00000 0.01098 0.01108 1.84021 A36 1.82011 0.00003 0.00000 0.01419 0.01395 1.83406 A37 1.95361 -0.00017 0.00000 0.00028 0.00028 1.95389 A38 1.89014 0.00001 0.00000 0.00091 0.00091 1.89105 A39 1.94574 -0.00022 0.00000 -0.00200 -0.00201 1.94374 A40 1.88543 0.00027 0.00000 0.00527 0.00526 1.89070 A41 1.90331 0.00013 0.00000 0.00001 0.00001 1.90332 A42 1.88330 -0.00000 0.00000 -0.00442 -0.00442 1.87888 A43 1.93389 0.00009 0.00000 -0.00135 -0.00135 1.93254 A44 1.90653 0.00005 0.00000 0.00212 0.00211 1.90864 A45 1.94544 0.00026 0.00000 0.01113 0.01111 1.95656 A46 1.87612 -0.00004 0.00000 -0.00102 -0.00102 1.87510 A47 1.88275 -0.00007 0.00000 -0.00619 -0.00619 1.87656 A48 1.91777 -0.00031 0.00000 -0.00526 -0.00528 1.91248 A49 1.99366 -0.00352 0.00000 -0.20359 -0.20359 1.79007 A50 1.95326 0.00019 0.00000 0.02798 0.02804 1.98131 A51 1.97033 0.00070 0.00000 -0.01325 -0.01341 1.95692 A52 1.98728 -0.00047 0.00000 -0.01822 -0.01841 1.96887 A53 1.86744 -0.00033 0.00000 0.00601 0.00601 1.87345 A54 1.81194 0.00022 0.00000 0.00110 0.00119 1.81313 A55 1.86226 -0.00038 0.00000 -0.00229 -0.00255 1.85972 A56 1.92010 0.00076 0.00000 -0.00607 -0.00606 1.91403 A57 1.96296 0.00025 0.00000 0.00483 0.00483 1.96779 A58 1.92137 -0.00028 0.00000 0.00193 0.00192 1.92329 A59 1.88687 -0.00032 0.00000 0.00412 0.00413 1.89100 A60 1.87690 -0.00027 0.00000 -0.00182 -0.00182 1.87508 A61 1.89323 -0.00019 0.00000 -0.00321 -0.00322 1.89001 A62 3.09682 -0.00238 0.00000 0.08011 0.07999 3.17681 A63 3.14355 -0.00665 0.00000 -0.02989 -0.02989 3.11365 D1 1.01570 0.00025 0.00000 -0.02606 -0.02606 0.98965 D2 3.06640 -0.00003 0.00000 -0.03114 -0.03114 3.03525 D3 -1.10149 0.00004 0.00000 -0.03394 -0.03399 -1.13548 D4 3.09940 0.00049 0.00000 -0.00618 -0.00616 3.09324 D5 -1.13309 0.00022 0.00000 -0.01126 -0.01125 -1.14434 D6 0.98220 0.00029 0.00000 -0.01407 -0.01409 0.96811 D7 -1.01499 -0.00113 0.00000 -0.04753 -0.04753 -1.06252 D8 1.03570 -0.00141 0.00000 -0.05261 -0.05262 0.98308 D9 -3.13219 -0.00134 0.00000 -0.05541 -0.05546 3.09553 D10 1.20170 -0.00001 0.00000 0.02080 0.02086 1.22256 D11 -1.04896 -0.00032 0.00000 0.01454 0.01463 -1.03433 D12 -3.04725 0.00119 0.00000 0.02048 0.02046 -3.02679 D13 -0.88827 0.00014 0.00000 0.00441 0.00444 -0.88383 D14 -3.13893 -0.00016 0.00000 -0.00185 -0.00179 -3.14072 D15 1.14596 0.00135 0.00000 0.00409 0.00405 1.15001 D16 -3.04797 0.00012 0.00000 0.02991 0.02979 -3.01818 D17 0.98457 -0.00018 0.00000 0.02365 0.02355 1.00812 D18 -1.01373 0.00133 0.00000 0.02960 0.02939 -0.98434 D19 -0.97653 0.00012 0.00000 -0.00023 -0.00019 -0.97672 D20 -3.11852 0.00031 0.00000 0.00419 0.00424 -3.11428 D21 1.11437 0.00015 0.00000 0.00475 0.00478 1.11915 D22 -3.10108 -0.00009 0.00000 -0.00810 -0.00810 -3.10918 D23 1.04012 0.00010 0.00000 -0.00369 -0.00368 1.03644 D24 -1.01017 -0.00006 0.00000 -0.00312 -0.00314 -1.01330 D25 1.13595 -0.00038 0.00000 -0.00796 -0.00795 1.12800 D26 -1.00604 -0.00019 0.00000 -0.00354 -0.00352 -1.00956 D27 -3.05633 -0.00035 0.00000 -0.00298 -0.00298 -3.05931 D28 0.81963 0.00015 0.00000 0.01981 0.01989 0.83951 D29 2.89463 0.00008 0.00000 0.01908 0.01914 2.91377 D30 -1.32301 -0.00018 0.00000 0.01514 0.01519 -1.30782 D31 2.97766 0.00008 0.00000 0.01556 0.01559 2.99326 D32 -1.23051 0.00001 0.00000 0.01484 0.01484 -1.21567 D33 0.83503 -0.00025 0.00000 0.01089 0.01089 0.84592 D34 -1.27763 0.00004 0.00000 0.01434 0.01439 -1.26324 D35 0.79738 -0.00003 0.00000 0.01362 0.01364 0.81102 D36 2.86292 -0.00030 0.00000 0.00968 0.00969 2.87261 D37 -0.71645 0.00037 0.00000 -0.02009 -0.01999 -0.73643 D38 3.03318 -0.00006 0.00000 0.03093 0.03092 3.06410 D39 1.24805 0.00028 0.00000 -0.00340 -0.00340 1.24464 D40 -2.79414 0.00016 0.00000 -0.01746 -0.01736 -2.81150 D41 0.95549 -0.00027 0.00000 0.03356 0.03354 0.98903 D42 -0.82964 0.00007 0.00000 -0.00077 -0.00078 -0.83042 D43 1.45636 0.00021 0.00000 -0.01632 -0.01623 1.44013 D44 -1.07720 -0.00022 0.00000 0.03470 0.03468 -1.04252 D45 -2.86233 0.00012 0.00000 0.00038 0.00036 -2.86197 D46 -2.85328 0.00005 0.00000 0.02405 0.02406 -2.82922 D47 -0.78961 0.00009 0.00000 0.02329 0.02330 -0.76631 D48 1.33297 -0.00010 0.00000 0.02537 0.02539 1.35836 D49 1.25589 -0.00012 0.00000 0.02175 0.02172 1.27761 D50 -2.96363 -0.00009 0.00000 0.02099 0.02096 -2.94267 D51 -0.84104 -0.00027 0.00000 0.02307 0.02305 -0.81799 D52 -0.78108 0.00001 0.00000 0.02046 0.02047 -0.76061 D53 1.28259 0.00004 0.00000 0.01970 0.01970 1.30229 D54 -2.87801 -0.00014 0.00000 0.02178 0.02179 -2.85621 D55 0.76386 -0.00077 0.00000 0.01114 0.01105 0.77491 D56 3.02457 -0.00033 0.00000 0.00981 0.00965 3.03422 D57 -1.30090 0.00093 0.00000 0.03429 0.03425 -1.26665 D58 -2.99316 -0.00054 0.00000 -0.03870 -0.03857 -3.03173 D59 -0.73245 -0.00010 0.00000 -0.04003 -0.03997 -0.77242 D60 1.22527 0.00116 0.00000 -0.01556 -0.01538 1.20989 D61 -1.14558 -0.00066 0.00000 -0.00949 -0.00948 -1.15506 D62 1.11513 -0.00022 0.00000 -0.01082 -0.01088 1.10425 D63 3.07285 0.00104 0.00000 0.01365 0.01371 3.08656 D64 -0.77383 -0.00006 0.00000 -0.01533 -0.01532 -0.78915 D65 1.30280 0.00019 0.00000 -0.00806 -0.00806 1.29474 D66 -2.91107 0.00006 0.00000 -0.01409 -0.01408 -2.92516 D67 2.97350 -0.00015 0.00000 0.03865 0.03862 3.01212 D68 -1.23306 0.00010 0.00000 0.04591 0.04588 -1.18718 D69 0.83626 -0.00003 0.00000 0.03989 0.03986 0.87611 D70 1.04107 -0.00017 0.00000 0.01643 0.01645 1.05753 D71 3.11770 0.00007 0.00000 0.02370 0.02372 3.14142 D72 -1.09617 -0.00005 0.00000 0.01767 0.01769 -1.07848 D73 2.76032 -0.00245 0.00000 -0.45366 -0.45386 2.30646 D74 -1.38642 -0.00195 0.00000 -0.42848 -0.42797 -1.81439 D75 0.66724 0.00045 0.00000 -0.42521 -0.42552 0.24172 D76 2.40581 -0.00020 0.00000 -0.26454 -0.26462 2.14119 D77 -1.76922 0.00001 0.00000 -0.24580 -0.24593 -2.01515 D78 0.35766 -0.00031 0.00000 -0.27330 -0.27309 0.08457 D79 1.10278 -0.00053 0.00000 -0.04687 -0.04682 1.05596 D80 -3.07600 -0.00023 0.00000 -0.04262 -0.04258 -3.11859 D81 -0.96261 -0.00049 0.00000 -0.04210 -0.04206 -1.00467 D82 -3.02403 -0.00006 0.00000 -0.01583 -0.01583 -3.03986 D83 -0.91963 0.00024 0.00000 -0.01158 -0.01159 -0.93122 D84 1.19377 -0.00003 0.00000 -0.01106 -0.01107 1.18270 D85 -1.09307 -0.00012 0.00000 -0.01296 -0.01299 -1.10607 D86 1.01133 0.00018 0.00000 -0.00872 -0.00875 1.00257 D87 3.12472 -0.00009 0.00000 -0.00820 -0.00823 3.11649 Item Value Threshold Converged? Maximum Force 0.006652 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 1.360894 0.001800 NO RMS Displacement 0.299768 0.001200 NO Predicted change in Energy=-2.977080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002198 0.036910 0.037864 2 1 0 -0.098315 0.157979 1.126777 3 6 0 1.482870 0.016164 -0.345498 4 1 0 2.010611 -0.779630 0.196852 5 1 0 1.577607 -0.213641 -1.415801 6 6 0 2.131019 1.373840 -0.040799 7 6 0 1.414428 2.552536 -0.733177 8 6 0 -0.102622 2.499697 -0.534692 9 6 0 -0.728791 1.187505 -0.662993 10 1 0 -1.793297 1.219906 -0.400701 11 6 0 -0.874958 3.672895 -1.090961 12 1 0 -0.403611 4.627633 -0.841873 13 1 0 -0.906942 3.578444 -2.184912 14 1 0 -1.905916 3.678754 -0.728571 15 1 0 1.781826 3.483172 -0.286339 16 6 0 1.726110 2.613335 -2.254613 17 1 0 1.484025 3.601855 -2.660876 18 1 0 2.798391 2.446615 -2.412925 19 1 0 1.151760 1.873550 -2.822919 20 1 0 3.187670 1.373786 -0.339012 21 1 0 2.100888 1.544974 1.042067 22 1 0 -0.479019 -0.916909 -0.222269 23 1 0 -0.703725 0.935153 -1.834805 24 8 0 -0.739726 0.597267 -3.344278 25 6 0 -2.051150 0.823687 -3.669121 26 1 0 -2.185434 1.576023 -4.489424 27 6 0 -2.773329 -0.469152 -4.107497 28 1 0 -2.755193 -1.199107 -3.286917 29 1 0 -3.822010 -0.294930 -4.393128 30 1 0 -2.253837 -0.922394 -4.962715 31 1 0 -2.643168 1.246795 -2.816539 32 35 0 -0.262424 3.070640 1.801424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099830 0.000000 3 C 1.533892 2.165144 0.000000 4 H 2.177938 2.488260 1.098154 0.000000 5 H 2.161412 3.067819 1.098788 1.763090 0.000000 6 C 2.518767 2.794903 1.534999 2.169887 2.171864 7 C 2.988262 3.388469 2.566742 3.510516 2.853830 8 C 2.530460 2.871261 2.952543 3.969243 3.310850 9 C 1.530688 2.158865 2.522753 3.480413 2.801678 10 H 2.190857 2.516713 3.490747 4.338771 3.801115 11 C 3.905937 4.228022 4.414380 5.459849 4.607142 12 H 4.691462 4.893527 5.007080 6.012147 5.262372 13 H 4.278056 4.829155 4.667385 5.760011 4.598307 14 H 4.180262 4.370995 5.004516 6.006062 5.268582 15 H 3.894172 4.072927 3.480376 4.296196 3.870894 16 C 3.857521 4.559725 3.232519 4.195573 2.952534 17 H 4.711783 5.358208 4.268273 5.257501 4.014596 18 H 4.433548 5.114514 3.451368 4.223765 3.092173 19 H 3.590118 4.483968 3.114022 4.110476 2.552978 20 H 3.479157 3.797950 2.179340 2.511935 2.504337 21 H 2.775905 2.601427 2.155119 2.475140 3.067191 22 H 1.097633 1.766421 2.175965 2.528393 2.479681 23 H 2.192229 3.121135 2.800673 3.799438 2.588391 24 O 3.506685 4.538140 3.777605 4.690395 3.121959 25 C 4.308012 5.220859 4.918116 5.832176 4.395609 26 H 5.256589 6.156998 5.749934 6.716925 5.177889 27 C 5.011914 5.911566 5.701175 6.442818 5.122612 28 H 4.490087 5.327417 5.300000 5.918234 4.821345 29 H 5.859588 6.673858 6.679958 7.437897 6.166599 30 H 5.567400 6.549458 6.013532 6.695300 5.269051 31 H 4.072611 4.817835 4.964342 5.902931 4.680800 32 Br 3.518718 2.994274 4.121304 4.750360 4.952045 6 7 8 9 10 6 C 0.000000 7 C 1.543442 0.000000 8 C 2.549634 1.530891 0.000000 9 C 2.932636 2.541972 1.459588 0.000000 10 H 3.943790 3.489404 2.124665 1.096823 0.000000 11 C 3.927389 2.573810 1.510739 2.526200 2.708683 12 H 4.201576 2.760997 2.170960 3.460090 3.706544 13 H 4.322812 2.923829 2.129284 2.839818 3.087351 14 H 4.699202 3.506147 2.163246 2.756129 2.483167 15 H 2.152093 1.095778 2.140104 3.422741 4.232843 16 C 2.569293 1.554223 2.513026 3.254655 4.214837 17 H 3.499637 2.195891 2.872779 3.836298 4.639279 18 H 2.687604 2.179020 3.456364 4.133840 5.161148 19 H 2.991463 2.212926 2.683564 2.944896 3.868817 20 H 1.097927 2.165458 3.483100 3.934251 4.983725 21 H 1.096719 2.153579 2.872824 3.322964 4.165564 22 H 3.477465 3.985376 3.451446 2.164527 2.514983 23 H 3.383293 2.883762 2.121183 1.198938 1.823432 24 O 4.444909 3.909131 3.452379 2.745504 3.187842 25 C 5.563985 4.859930 4.053445 3.304210 3.302430 26 H 6.201847 5.293579 4.564120 4.112704 4.122893 27 C 6.632290 6.168787 5.358328 4.334658 4.189715 28 H 6.405653 6.162966 5.319025 4.084996 3.886786 29 H 7.560827 6.994539 6.044114 5.067497 4.727565 30 H 6.980323 6.589408 5.995484 5.026436 5.060980 31 H 5.523924 4.744412 3.637439 2.882034 2.561108 32 Br 3.464316 3.082931 2.410176 3.136406 3.258549 11 12 13 14 15 11 C 0.000000 12 H 1.093498 0.000000 13 H 1.098486 1.777046 0.000000 14 H 1.092811 1.780485 1.768881 0.000000 15 H 2.782429 2.528744 3.292891 3.719309 0.000000 16 C 3.040116 3.254065 2.805219 4.081118 2.152631 17 H 2.834515 2.814989 2.437993 3.902744 2.396080 18 H 4.092046 4.180653 3.881046 5.146427 2.574922 19 H 3.216350 3.732117 2.748085 4.122431 3.069545 20 H 4.728242 4.872134 5.003370 5.604396 2.535484 21 H 4.234798 4.395968 4.857513 4.872643 2.371302 22 H 4.688037 5.579565 4.923747 4.838646 4.947347 23 H 2.842158 3.835413 2.674110 3.193175 3.881767 24 O 3.815130 4.755929 3.203047 4.206838 4.902823 25 C 4.018498 5.017741 3.331783 4.101138 5.762620 26 H 4.202830 5.078568 3.309836 4.317827 6.086239 27 C 5.464417 6.500545 4.854150 5.419841 7.139436 28 H 5.665149 6.742334 5.239794 5.573144 7.177168 29 H 5.944162 6.966239 5.326994 5.735029 7.908397 30 H 6.165101 7.155940 5.457826 6.262555 7.587100 31 H 3.462679 4.510542 2.974899 3.289008 5.566316 32 Br 3.017250 3.071023 4.069906 3.077619 2.950914 16 17 18 19 20 16 C 0.000000 17 H 1.095823 0.000000 18 H 1.096652 1.767376 0.000000 19 H 1.095506 1.767398 1.791059 0.000000 20 H 2.709643 3.641120 2.367196 3.250307 0.000000 21 H 3.485678 4.280545 3.638191 3.993360 1.765724 22 H 4.632023 5.497233 5.182054 4.148431 4.324989 23 H 2.982722 3.546822 3.857921 2.302125 4.191986 24 O 3.366340 3.799955 4.099485 2.340605 5.005901 25 C 4.412637 4.607845 5.265925 3.475183 6.231972 26 H 4.622832 4.573020 5.468847 3.742008 6.792428 27 C 5.760195 6.065547 6.512859 4.748127 7.289130 28 H 5.973477 6.435225 6.700555 4.992072 7.115303 29 H 6.619130 6.807322 7.434176 5.648561 8.267774 30 H 5.972870 6.303880 6.586096 4.898379 7.500739 31 H 4.612351 4.754394 5.586863 3.846341 6.336635 32 Br 4.540355 4.821244 5.245830 4.981715 4.400447 21 22 23 24 25 21 H 0.000000 22 H 3.783561 0.000000 23 H 4.063757 2.465947 0.000000 24 O 5.311050 3.479603 1.547247 0.000000 25 C 6.320994 4.169180 2.278749 1.369899 0.000000 26 H 6.997922 5.228305 3.106957 2.087916 1.121133 27 C 7.371071 4.534241 3.379418 2.419771 1.544393 28 H 7.060566 3.827880 3.297304 2.700436 2.175649 29 H 8.246654 5.381311 4.216850 3.375881 2.216175 30 H 7.817221 5.061802 3.954384 2.687237 2.182491 31 H 6.122403 4.011906 2.195988 2.079301 1.120894 32 Br 2.913679 4.476917 4.239954 5.729192 6.178608 26 27 28 29 30 26 H 0.000000 27 C 2.161996 0.000000 28 H 3.077660 1.098415 0.000000 29 H 2.487593 1.100759 1.783069 0.000000 30 H 2.543771 1.098498 1.770940 1.782500 0.000000 31 H 1.765350 2.151276 2.493239 2.500443 3.076205 32 Br 6.745859 7.331447 7.094775 7.897479 8.103309 31 32 31 H 0.000000 32 Br 5.506353 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177259 0.668690 -1.790847 2 1 0 0.762992 0.367475 -2.275433 3 6 0 -0.044193 2.102671 -1.262814 4 1 0 0.228920 2.789465 -2.075012 5 1 0 -1.016890 2.438716 -0.877757 6 6 0 1.010907 2.165009 -0.149666 7 6 0 0.720206 1.190408 1.011309 8 6 0 0.389119 -0.217872 0.510555 9 6 0 -0.490559 -0.303720 -0.650994 10 1 0 -0.588787 -1.335948 -1.008592 11 6 0 0.193201 -1.262977 1.583730 12 1 0 0.969366 -1.210233 2.352185 13 1 0 -0.779739 -1.088433 2.062891 14 1 0 0.178157 -2.270373 1.160455 15 1 0 1.619823 1.125366 1.633553 16 6 0 -0.437110 1.692081 1.919357 17 1 0 -0.421602 1.177944 2.886957 18 1 0 -0.307769 2.763464 2.114436 19 1 0 -1.420157 1.517085 1.468659 20 1 0 1.090603 3.183993 0.251287 21 1 0 1.988687 1.907516 -0.574444 22 1 0 -0.964039 0.612295 -2.554125 23 1 0 -1.580471 -0.007933 -0.248432 24 8 0 -3.011453 0.314825 0.243597 25 6 0 -3.596495 -0.922953 0.291090 26 1 0 -3.999581 -1.188783 1.302918 27 6 0 -4.758948 -1.055895 -0.716966 28 1 0 -4.382188 -0.905041 -1.737657 29 1 0 -5.251566 -2.039210 -0.671272 30 1 0 -5.515436 -0.282207 -0.527676 31 1 0 -2.878157 -1.752181 0.061366 32 35 0 2.557321 -0.932978 -0.261760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9084880 0.3492881 0.3227616 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1079.5860692380 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999012 0.039635 -0.020110 -0.000713 Ang= 5.10 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= 14362032. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 164. Iteration 1 A*A^-1 deviation from orthogonality is 4.42D-15 for 184 160. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 164. Iteration 1 A^-1*A deviation from orthogonality is 7.18D-15 for 1533 1509. Error on total polarization charges = 0.01173 SCF Done: E(RB3LYP) = -3040.12859894 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19766430D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262595. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.29D+02 1.43D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.19D+01 1.05D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.50D-01 1.15D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.65D-03 6.28D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.61D-06 3.00D-04. 55 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.64D-09 5.28D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.64D-12 1.40D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.21D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 540 with 99 vectors. Isotropic polarizability for W= 0.000000 202.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055434 -0.000181518 0.000527092 2 1 0.000189972 -0.000282162 0.000214056 3 6 0.000214084 -0.000008462 -0.000140552 4 1 0.000119911 0.000103760 0.000145004 5 1 -0.000324907 -0.000104771 0.000413324 6 6 0.000107263 -0.000055393 -0.000070263 7 6 0.000142920 0.000013050 -0.000137624 8 6 0.000791412 0.000200268 0.001033752 9 6 -0.000566708 -0.001929299 0.000503373 10 1 0.000257120 0.000682811 -0.000037438 11 6 -0.000336131 -0.000002306 -0.000233275 12 1 -0.000078128 -0.000083089 -0.000056067 13 1 0.000206268 -0.000369281 0.000044547 14 1 0.000017342 -0.000032386 0.000211157 15 1 -0.000062052 0.000122723 -0.000180759 16 6 -0.000277749 0.000291672 -0.000083707 17 1 0.000027865 0.000021360 0.000096327 18 1 -0.000104052 -0.000156571 -0.000052879 19 1 -0.000034050 0.000096698 0.000139721 20 1 0.000028099 0.000112582 -0.000001368 21 1 0.000018118 0.000043866 -0.000206461 22 1 -0.000031713 0.000207633 -0.000732503 23 1 0.001460757 0.002727496 0.000223163 24 8 0.000537365 0.000708818 0.001541719 25 6 -0.000281095 -0.003180189 -0.001016756 26 1 0.000216271 -0.000266070 -0.000495089 27 6 -0.001258910 0.001043772 -0.000349435 28 1 -0.000165376 -0.000074715 -0.000364985 29 1 -0.000077742 -0.000222372 0.000047232 30 1 -0.000120870 0.000279835 0.000120980 31 1 -0.000641556 0.000413180 -0.000884085 32 35 -0.000029164 -0.000120942 -0.000218199 ------------------------------------------------------------------- Cartesian Forces: Max 0.003180189 RMS 0.000627354 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008006353 RMS 0.000852649 Search for a saddle point. Step number 24 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01683 -0.00144 0.00115 0.00217 0.00345 Eigenvalues --- 0.00376 0.00410 0.00519 0.00726 0.01390 Eigenvalues --- 0.01484 0.01880 0.02456 0.03263 0.03685 Eigenvalues --- 0.03946 0.04019 0.04041 0.04238 0.04318 Eigenvalues --- 0.04418 0.04507 0.04583 0.04624 0.04676 Eigenvalues --- 0.04835 0.04948 0.05148 0.05371 0.05554 Eigenvalues --- 0.05642 0.06015 0.06233 0.06399 0.06518 Eigenvalues --- 0.06986 0.07212 0.07439 0.07693 0.07917 Eigenvalues --- 0.08602 0.10241 0.10402 0.10902 0.11860 Eigenvalues --- 0.12102 0.12325 0.12424 0.12645 0.13013 Eigenvalues --- 0.13929 0.14519 0.15222 0.15961 0.16281 Eigenvalues --- 0.16831 0.17788 0.18990 0.20709 0.21492 Eigenvalues --- 0.23766 0.24233 0.24834 0.25700 0.25895 Eigenvalues --- 0.26624 0.27375 0.27519 0.27869 0.29507 Eigenvalues --- 0.30466 0.32463 0.32670 0.32892 0.32931 Eigenvalues --- 0.33017 0.33275 0.33318 0.33385 0.33471 Eigenvalues --- 0.33574 0.33611 0.33696 0.33779 0.33883 Eigenvalues --- 0.34368 0.34390 0.34645 0.35091 0.42775 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 -0.63609 0.58681 0.23436 -0.12453 0.11641 D55 D57 A49 D64 D66 1 -0.09996 -0.08807 0.07786 0.07747 0.07455 RFO step: Lambda0=3.676975225D-05 Lambda=-3.11505586D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.17866146 RMS(Int)= 0.01853725 Iteration 2 RMS(Cart)= 0.07184150 RMS(Int)= 0.00261553 Iteration 3 RMS(Cart)= 0.00423246 RMS(Int)= 0.00115807 Iteration 4 RMS(Cart)= 0.00002216 RMS(Int)= 0.00115805 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00115805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07838 0.00017 0.00000 -0.00105 -0.00105 2.07733 R2 2.89864 0.00019 0.00000 0.00083 0.00064 2.89928 R3 2.89258 0.00031 0.00000 0.00352 0.00324 2.89582 R4 2.07423 0.00001 0.00000 -0.00163 -0.00163 2.07259 R5 2.07521 0.00006 0.00000 0.00051 0.00051 2.07572 R6 2.07641 -0.00041 0.00000 -0.00195 -0.00195 2.07446 R7 2.90073 0.00031 0.00000 0.00049 0.00106 2.90179 R8 2.91668 0.00005 0.00000 0.00135 0.00168 2.91837 R9 2.07478 0.00003 0.00000 0.00022 0.00022 2.07500 R10 2.07250 -0.00020 0.00000 -0.00054 -0.00054 2.07196 R11 2.89296 -0.00033 0.00000 -0.00695 -0.00686 2.88611 R12 2.07072 0.00001 0.00000 0.00015 0.00015 2.07087 R13 2.93705 -0.00017 0.00000 0.00474 0.00474 2.94179 R14 2.75822 -0.00006 0.00000 -0.00377 -0.00432 2.75390 R15 2.85488 -0.00027 0.00000 0.00638 0.00638 2.86126 R16 4.55457 -0.00024 0.00000 0.05260 0.05260 4.60717 R17 2.07269 -0.00024 0.00000 -0.00060 -0.00060 2.07210 R18 2.26567 0.00085 0.00000 0.01211 0.01226 2.27792 R19 2.06641 -0.00012 0.00000 -0.00050 -0.00050 2.06591 R20 2.07584 -0.00002 0.00000 -0.00113 -0.00113 2.07471 R21 2.06511 0.00005 0.00000 -0.00038 -0.00038 2.06473 R22 2.07080 -0.00003 0.00000 0.00082 0.00082 2.07162 R23 2.07237 -0.00007 0.00000 0.00073 0.00073 2.07311 R24 2.07021 -0.00012 0.00000 0.00727 0.00727 2.07747 R25 2.92387 0.00170 0.00000 -0.02734 -0.02747 2.89641 R26 2.58873 0.00261 0.00000 0.01110 0.01110 2.59983 R27 2.11863 0.00016 0.00000 -0.00358 -0.00358 2.11505 R28 2.91848 0.00005 0.00000 -0.00416 -0.00416 2.91432 R29 2.11818 -0.00018 0.00000 -0.00206 -0.00206 2.11612 R30 2.07570 -0.00023 0.00000 -0.00130 -0.00130 2.07441 R31 2.08013 0.00003 0.00000 -0.00121 -0.00121 2.07893 R32 2.07586 -0.00027 0.00000 -0.00089 -0.00089 2.07497 A1 1.91086 -0.00014 0.00000 0.01567 0.01567 1.92653 A2 1.90614 0.00033 0.00000 0.01036 0.01058 1.91672 A3 1.86746 0.00010 0.00000 0.00773 0.00765 1.87512 A4 1.93404 -0.00029 0.00000 -0.01947 -0.02021 1.91383 A5 1.92794 0.00018 0.00000 -0.00493 -0.00477 1.92317 A6 1.91610 -0.00017 0.00000 -0.00807 -0.00802 1.90807 A7 1.93012 0.00002 0.00000 0.00287 0.00293 1.93305 A8 1.90684 -0.00030 0.00000 -0.01682 -0.01668 1.89015 A9 1.92542 0.00027 0.00000 0.00455 0.00419 1.92961 A10 1.86301 0.00009 0.00000 0.00823 0.00817 1.87118 A11 1.91771 -0.00008 0.00000 -0.00269 -0.00251 1.91520 A12 1.91977 -0.00000 0.00000 0.00386 0.00389 1.92366 A13 1.97183 -0.00015 0.00000 0.00919 0.00891 1.98074 A14 1.93095 0.00012 0.00000 -0.00005 -0.00009 1.93085 A15 1.89907 0.00007 0.00000 -0.00293 -0.00272 1.89634 A16 1.90183 -0.00002 0.00000 -0.00038 -0.00036 1.90147 A17 1.88705 0.00001 0.00000 -0.00586 -0.00573 1.88132 A18 1.86987 -0.00003 0.00000 -0.00060 -0.00065 1.86921 A19 1.95580 0.00003 0.00000 0.00024 0.00041 1.95621 A20 1.88598 0.00002 0.00000 -0.00321 -0.00298 1.88301 A21 1.95616 0.00035 0.00000 0.01141 0.01093 1.96709 A22 1.88462 0.00020 0.00000 0.00708 0.00700 1.89162 A23 1.90392 -0.00053 0.00000 -0.02077 -0.02063 1.88329 A24 1.87415 -0.00007 0.00000 0.00578 0.00579 1.87994 A25 2.03170 0.00025 0.00000 -0.00648 -0.00775 2.02396 A26 2.01758 0.00016 0.00000 -0.00084 -0.00078 2.01680 A27 1.75503 0.00015 0.00000 0.00339 0.00365 1.75868 A28 2.03361 -0.00061 0.00000 0.02459 0.02541 2.05901 A29 1.84390 0.00002 0.00000 -0.00377 -0.00365 1.84025 A30 1.71029 0.00015 0.00000 -0.02649 -0.02658 1.68370 A31 2.01738 -0.00005 0.00000 -0.00375 -0.00290 2.01448 A32 1.95348 0.00063 0.00000 0.01516 0.01818 1.97166 A33 1.85394 -0.00032 0.00000 -0.10180 -0.09981 1.75412 A34 1.94850 -0.00062 0.00000 0.00279 -0.00105 1.94744 A35 1.84021 0.00013 0.00000 0.03838 0.03543 1.87564 A36 1.83406 0.00024 0.00000 0.04992 0.04907 1.88313 A37 1.95389 0.00019 0.00000 -0.00961 -0.00958 1.94431 A38 1.89105 -0.00060 0.00000 0.02918 0.02912 1.92017 A39 1.94374 -0.00012 0.00000 0.00074 0.00062 1.94435 A40 1.89070 0.00021 0.00000 -0.01840 -0.01831 1.87239 A41 1.90332 0.00000 0.00000 -0.00268 -0.00270 1.90062 A42 1.87888 0.00033 0.00000 0.00076 0.00056 1.87944 A43 1.93254 -0.00009 0.00000 -0.00354 -0.00354 1.92900 A44 1.90864 0.00012 0.00000 0.00168 0.00168 1.91032 A45 1.95656 -0.00016 0.00000 -0.00878 -0.00878 1.94777 A46 1.87510 0.00005 0.00000 -0.00188 -0.00189 1.87321 A47 1.87656 0.00010 0.00000 0.01221 0.01221 1.88877 A48 1.91248 -0.00001 0.00000 0.00069 0.00069 1.91317 A49 1.79007 0.00801 0.00000 0.01050 0.01050 1.80057 A50 1.98131 -0.00140 0.00000 -0.00516 -0.00515 1.97616 A51 1.95692 0.00361 0.00000 0.01062 0.01061 1.96753 A52 1.96887 -0.00023 0.00000 -0.00246 -0.00250 1.96637 A53 1.87345 -0.00146 0.00000 -0.00667 -0.00665 1.86680 A54 1.81313 0.00023 0.00000 0.00091 0.00090 1.81403 A55 1.85972 -0.00106 0.00000 0.00219 0.00218 1.86189 A56 1.91403 0.00049 0.00000 0.00896 0.00896 1.92299 A57 1.96779 0.00024 0.00000 -0.00771 -0.00770 1.96009 A58 1.92329 -0.00032 0.00000 0.00094 0.00092 1.92422 A59 1.89100 -0.00033 0.00000 -0.00095 -0.00093 1.89007 A60 1.87508 -0.00006 0.00000 0.00050 0.00047 1.87555 A61 1.89001 -0.00004 0.00000 -0.00154 -0.00155 1.88846 A62 3.17681 -0.00439 0.00000 -0.21277 -0.20966 2.96715 A63 3.11365 -0.00293 0.00000 -0.13182 -0.13010 2.98356 D1 0.98965 -0.00010 0.00000 0.00156 0.00166 0.99131 D2 3.03525 -0.00016 0.00000 0.00314 0.00327 3.03852 D3 -1.13548 -0.00019 0.00000 -0.00002 0.00002 -1.13546 D4 3.09324 0.00004 0.00000 0.01227 0.01196 3.10520 D5 -1.14434 -0.00002 0.00000 0.01385 0.01358 -1.13077 D6 0.96811 -0.00005 0.00000 0.01070 0.01033 0.97843 D7 -1.06252 -0.00025 0.00000 -0.01445 -0.01444 -1.07696 D8 0.98308 -0.00031 0.00000 -0.01287 -0.01283 0.97025 D9 3.09553 -0.00034 0.00000 -0.01603 -0.01608 3.07946 D10 1.22256 -0.00010 0.00000 -0.03300 -0.03380 1.18876 D11 -1.03433 0.00024 0.00000 -0.04796 -0.04707 -1.08140 D12 -3.02679 -0.00019 0.00000 -0.05664 -0.05665 -3.08344 D13 -0.88383 0.00004 0.00000 -0.04691 -0.04721 -0.93104 D14 -3.14072 0.00038 0.00000 -0.06187 -0.06048 3.08199 D15 1.15001 -0.00005 0.00000 -0.07055 -0.07006 1.07994 D16 -3.01818 0.00012 0.00000 -0.02228 -0.02304 -3.04121 D17 1.00812 0.00046 0.00000 -0.03724 -0.03631 0.97181 D18 -0.98434 0.00003 0.00000 -0.04592 -0.04589 -1.03023 D19 -0.97672 0.00012 0.00000 0.01900 0.01889 -0.95783 D20 -3.11428 0.00015 0.00000 0.01296 0.01299 -3.10129 D21 1.11915 0.00008 0.00000 0.01548 0.01547 1.13463 D22 -3.10918 -0.00004 0.00000 0.01419 0.01411 -3.09507 D23 1.03644 0.00000 0.00000 0.00815 0.00821 1.04466 D24 -1.01330 -0.00007 0.00000 0.01067 0.01069 -1.00261 D25 1.12800 -0.00009 0.00000 0.00348 0.00332 1.13132 D26 -1.00956 -0.00005 0.00000 -0.00257 -0.00258 -1.01214 D27 -3.05931 -0.00012 0.00000 -0.00004 -0.00010 -3.05941 D28 0.83951 -0.00025 0.00000 -0.02749 -0.02737 0.81214 D29 2.91377 0.00003 0.00000 -0.02068 -0.02042 2.89336 D30 -1.30782 0.00016 0.00000 -0.00893 -0.00873 -1.31655 D31 2.99326 -0.00020 0.00000 -0.02148 -0.02154 2.97171 D32 -1.21567 0.00007 0.00000 -0.01467 -0.01459 -1.23026 D33 0.84592 0.00021 0.00000 -0.00292 -0.00290 0.84302 D34 -1.26324 -0.00025 0.00000 -0.02558 -0.02560 -1.28884 D35 0.81102 0.00003 0.00000 -0.01878 -0.01865 0.79238 D36 2.87261 0.00016 0.00000 -0.00702 -0.00696 2.86566 D37 -0.73643 -0.00011 0.00000 -0.00424 -0.00360 -0.74004 D38 3.06410 0.00041 0.00000 -0.03830 -0.03780 3.02630 D39 1.24464 0.00011 0.00000 -0.00934 -0.00893 1.23571 D40 -2.81150 -0.00028 0.00000 -0.00498 -0.00468 -2.81618 D41 0.98903 0.00025 0.00000 -0.03904 -0.03888 0.95016 D42 -0.83042 -0.00005 0.00000 -0.01008 -0.01001 -0.84043 D43 1.44013 -0.00003 0.00000 -0.00461 -0.00429 1.43584 D44 -1.04252 0.00050 0.00000 -0.03867 -0.03848 -1.08100 D45 -2.86197 0.00020 0.00000 -0.00971 -0.00962 -2.87159 D46 -2.82922 -0.00007 0.00000 0.03593 0.03584 -2.79338 D47 -0.76631 0.00001 0.00000 0.03253 0.03244 -0.73387 D48 1.35836 -0.00002 0.00000 0.02874 0.02866 1.38703 D49 1.27761 0.00003 0.00000 0.04284 0.04285 1.32046 D50 -2.94267 0.00011 0.00000 0.03944 0.03944 -2.90323 D51 -0.81799 0.00008 0.00000 0.03565 0.03566 -0.78233 D52 -0.76061 0.00011 0.00000 0.04223 0.04231 -0.71830 D53 1.30229 0.00019 0.00000 0.03883 0.03891 1.34120 D54 -2.85621 0.00016 0.00000 0.03505 0.03513 -2.82109 D55 0.77491 0.00022 0.00000 0.04754 0.04746 0.82237 D56 3.03422 0.00050 0.00000 0.06850 0.06996 3.10418 D57 -1.26665 0.00056 0.00000 0.14975 0.14872 -1.11793 D58 -3.03173 -0.00001 0.00000 0.07209 0.07215 -2.95958 D59 -0.77242 0.00027 0.00000 0.09305 0.09465 -0.67777 D60 1.20989 0.00033 0.00000 0.17430 0.17341 1.38330 D61 -1.15506 -0.00009 0.00000 0.04896 0.04905 -1.10601 D62 1.10425 0.00018 0.00000 0.06991 0.07156 1.17580 D63 3.08656 0.00025 0.00000 0.15117 0.15031 -3.04631 D64 -0.78915 -0.00010 0.00000 -0.03178 -0.03196 -0.82111 D65 1.29474 -0.00011 0.00000 -0.04146 -0.04174 1.25299 D66 -2.92516 -0.00015 0.00000 -0.02194 -0.02210 -2.94725 D67 3.01212 0.00009 0.00000 -0.05388 -0.05385 2.95827 D68 -1.18718 0.00008 0.00000 -0.06355 -0.06363 -1.25081 D69 0.87611 0.00004 0.00000 -0.04404 -0.04398 0.83213 D70 1.05753 0.00019 0.00000 -0.04239 -0.04215 1.01538 D71 3.14142 0.00018 0.00000 -0.05206 -0.05193 3.08948 D72 -1.07848 0.00014 0.00000 -0.03254 -0.03229 -1.11077 D73 2.30646 0.00066 0.00000 0.23136 0.23136 2.53781 D74 -1.81439 -0.00020 0.00000 0.15740 0.14813 -1.66626 D75 0.24172 0.00063 0.00000 0.26460 0.27387 0.51559 D76 2.14119 -0.00009 0.00000 -0.07365 -0.07364 2.06755 D77 -2.01515 -0.00031 0.00000 -0.07822 -0.07822 -2.09337 D78 0.08457 0.00076 0.00000 -0.06943 -0.06944 0.01513 D79 1.05596 0.00049 0.00000 -0.00845 -0.00843 1.04753 D80 -3.11859 0.00057 0.00000 -0.00851 -0.00850 -3.12709 D81 -1.00467 0.00046 0.00000 -0.01507 -0.01506 -1.01973 D82 -3.03986 0.00007 0.00000 -0.01269 -0.01268 -3.05254 D83 -0.93122 0.00016 0.00000 -0.01275 -0.01276 -0.94398 D84 1.18270 0.00004 0.00000 -0.01931 -0.01932 1.16339 D85 -1.10607 -0.00078 0.00000 -0.01359 -0.01359 -1.11966 D86 1.00257 -0.00069 0.00000 -0.01365 -0.01367 0.98890 D87 3.11649 -0.00081 0.00000 -0.02021 -0.02023 3.09626 Item Value Threshold Converged? Maximum Force 0.008006 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 1.201679 0.001800 NO RMS Displacement 0.244590 0.001200 NO Predicted change in Energy=-1.986618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089495 0.095582 0.075853 2 1 0 -0.081689 0.202738 1.169865 3 6 0 1.344337 0.004280 -0.462342 4 1 0 1.884742 -0.827867 0.008863 5 1 0 1.295740 -0.207800 -1.538320 6 6 0 2.098219 1.318802 -0.214078 7 6 0 1.377474 2.559159 -0.785921 8 6 0 -0.109539 2.570458 -0.437790 9 6 0 -0.802797 1.294318 -0.558562 10 1 0 -1.853623 1.376009 -0.256212 11 6 0 -0.861366 3.826513 -0.824602 12 1 0 -0.317885 4.725704 -0.522547 13 1 0 -0.984067 3.870380 -1.914732 14 1 0 -1.857973 3.848380 -0.377285 15 1 0 1.841714 3.449956 -0.347903 16 6 0 1.507598 2.669557 -2.333269 17 1 0 1.310935 3.696314 -2.663217 18 1 0 2.533442 2.421109 -2.632294 19 1 0 0.801386 2.002107 -2.847416 20 1 0 3.111110 1.269353 -0.635155 21 1 0 2.205444 1.462660 0.867577 22 1 0 -0.641691 -0.822076 -0.160547 23 1 0 -0.775465 0.976315 -1.720962 24 8 0 -0.626492 0.259642 -3.067586 25 6 0 -1.763332 0.630992 -3.747621 26 1 0 -1.549532 1.202597 -4.685837 27 6 0 -2.640430 -0.573708 -4.144800 28 1 0 -2.958081 -1.122595 -3.248792 29 1 0 -3.539889 -0.270070 -4.700716 30 1 0 -2.068270 -1.269955 -4.772123 31 1 0 -2.415212 1.321274 -3.153884 32 35 0 -0.013770 3.033224 1.953983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099274 0.000000 3 C 1.534231 2.176473 0.000000 4 H 2.180563 2.505378 1.098426 0.000000 5 H 2.148598 3.065961 1.097756 1.767818 0.000000 6 C 2.523176 2.812987 1.535559 2.168746 2.174420 7 C 2.993971 3.392193 2.575502 3.515814 2.868597 8 C 2.527695 2.862067 2.949513 3.965509 3.302226 9 C 1.532400 2.167718 2.506719 3.471095 2.760461 10 H 2.204974 2.559299 3.485840 4.347724 3.751099 11 C 3.914900 4.209220 4.427846 5.467999 4.630138 12 H 4.674214 4.835004 5.005842 5.998009 5.289144 13 H 4.360250 4.876537 4.741057 5.831278 4.687297 14 H 4.173289 4.340457 5.003912 6.002026 5.267496 15 H 3.893708 4.067864 3.483269 4.292889 3.885146 16 C 3.870390 4.569789 3.260479 4.226084 2.992659 17 H 4.735925 5.370009 4.298382 5.285592 4.062971 18 H 4.429665 5.120204 3.458862 4.237023 3.104810 19 H 3.601945 4.489554 3.158273 4.164221 2.615685 20 H 3.482405 3.819651 2.179854 2.513378 2.508636 21 H 2.786121 2.628642 2.153383 2.467134 3.066975 22 H 1.096769 1.770266 2.172154 2.532113 2.455451 23 H 2.115370 3.071909 2.650007 3.650215 2.392777 24 O 3.193195 4.272708 3.276686 4.117464 2.500427 25 C 4.208010 5.214690 4.565461 5.435796 3.865554 26 H 5.102047 6.119111 5.258170 6.160944 4.471203 27 C 4.976860 5.949428 5.456458 6.147739 4.735089 28 H 4.556973 5.436420 5.248328 5.843981 4.675207 29 H 5.903773 6.829817 6.472615 7.205407 5.778229 30 H 5.411387 6.436035 5.643028 6.219290 4.785626 31 H 4.164431 5.038974 4.807606 5.754249 4.326578 32 Br 3.487527 2.937875 4.105799 4.721849 4.941178 6 7 8 9 10 6 C 0.000000 7 C 1.544333 0.000000 8 C 2.547721 1.527262 0.000000 9 C 2.921499 2.530829 1.457301 0.000000 10 H 3.952480 3.481440 2.121676 1.096506 0.000000 11 C 3.926893 2.572953 1.514114 2.546805 2.704183 12 H 4.188042 2.763608 2.166951 3.465667 3.694575 13 H 4.347787 2.927523 2.153127 2.916873 3.119086 14 H 4.698602 3.506736 2.166511 2.769385 2.475338 15 H 2.150702 1.095855 2.142191 3.418273 4.238535 16 C 2.581538 1.556729 2.493550 3.221613 4.157552 17 H 3.502951 2.195858 2.870161 3.829755 4.603468 18 H 2.693003 2.182753 3.438531 4.086626 5.097483 19 H 3.013826 2.211774 2.638011 2.883266 3.762367 20 H 1.098044 2.166062 3.479139 3.914736 4.980317 21 H 1.096435 2.149861 2.879296 3.333425 4.212652 22 H 3.477547 3.987590 3.445191 2.159513 2.511874 23 H 3.262829 2.831050 2.152041 1.205424 1.862169 24 O 4.085141 3.809154 3.538777 2.719713 3.264345 25 C 5.279259 4.728018 4.177505 3.395987 3.571154 26 H 5.772020 5.061321 4.689406 4.195286 4.443435 27 C 6.441037 6.102498 5.480248 4.441568 4.420586 28 H 6.382482 6.198232 5.445601 4.209995 4.051960 29 H 7.378529 6.892794 6.165099 5.205423 5.030574 30 H 6.696048 6.513453 6.113252 5.092251 5.238382 31 H 5.386420 4.639404 3.775415 3.055537 2.952097 32 Br 3.478538 3.109240 2.438012 3.155826 3.319094 11 12 13 14 15 11 C 0.000000 12 H 1.093231 0.000000 13 H 1.097891 1.764528 0.000000 14 H 1.092610 1.778389 1.768599 0.000000 15 H 2.770502 2.514340 3.258336 3.721196 0.000000 16 C 3.037534 3.292240 2.797417 4.067256 2.159244 17 H 2.848921 2.880133 2.420240 3.910318 2.388117 18 H 4.094829 4.229924 3.871453 5.138745 2.599126 19 H 3.191391 3.751768 2.747396 4.072157 3.070198 20 H 4.728163 4.870016 5.017284 5.604434 2.539470 21 H 4.225706 4.352826 4.869429 4.873675 2.357760 22 H 4.700915 5.569000 5.021307 4.831095 4.944963 23 H 2.989058 3.962764 2.908035 3.350530 3.854065 24 O 4.220036 5.149580 3.807145 4.651162 4.864856 25 C 4.423679 5.408982 3.802679 4.660441 5.700965 26 H 4.718860 5.591263 3.887909 5.065464 5.947171 27 C 5.792299 6.826325 5.240865 5.861850 7.120107 28 H 5.896319 6.971775 5.532291 5.845202 7.236119 29 H 6.243455 7.266097 5.606894 6.203429 7.857940 30 H 6.558470 7.554513 5.980236 6.749532 7.559051 31 H 3.757155 4.786737 3.175155 3.795561 5.525055 32 Br 3.011355 3.014992 4.075446 3.082268 2.985827 16 17 18 19 20 16 C 0.000000 17 H 1.096254 0.000000 18 H 1.097040 1.766813 0.000000 19 H 1.099351 1.778738 1.794953 0.000000 20 H 2.723126 3.639205 2.376722 3.281136 0.000000 21 H 3.491275 4.272688 3.643529 4.007936 1.765163 22 H 4.640223 5.521953 5.168100 4.156651 4.322366 23 H 2.907639 3.555180 3.723818 2.192625 4.046025 24 O 3.301704 3.965836 3.853129 2.263514 4.572298 25 C 4.105499 4.474735 4.786516 3.044356 5.818517 26 H 4.127056 4.300220 4.729957 3.089632 6.175279 27 C 5.568353 6.003455 6.166487 4.490449 6.985321 28 H 5.929662 6.464463 6.564658 4.904942 7.027631 29 H 6.302645 6.588938 6.957454 5.238719 7.945716 30 H 5.852743 6.366344 6.275235 4.758762 7.098490 31 H 4.228441 4.445868 5.096162 3.302114 6.073461 32 Br 4.563698 4.849028 5.281752 4.978063 4.424902 21 22 23 24 25 21 H 0.000000 22 H 3.792524 0.000000 23 H 3.977799 2.384744 0.000000 24 O 4.995260 3.101810 1.532713 0.000000 25 C 6.143525 4.029465 2.280893 1.375773 0.000000 26 H 6.708791 5.040013 3.072599 2.088038 1.119237 27 C 7.263141 4.464406 3.428653 2.431216 1.542192 28 H 7.091546 3.872109 3.391681 2.716564 2.179753 29 H 8.186396 5.414554 4.251405 3.381654 2.208270 30 H 7.585382 4.847923 4.003331 2.706259 2.180869 31 H 6.127201 4.086489 2.204774 2.081833 1.119804 32 Br 2.927774 4.441718 4.279752 5.769258 6.429617 26 27 28 29 30 26 H 0.000000 27 C 2.153611 0.000000 28 H 3.075000 1.097729 0.000000 29 H 2.475983 1.100120 1.781399 0.000000 30 H 2.527855 1.098026 1.770315 1.780599 0.000000 31 H 1.763623 2.150255 2.505237 2.487964 3.074661 32 Br 7.056697 7.556750 7.280705 8.223764 8.244927 31 32 31 H 0.000000 32 Br 5.898135 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248002 0.560805 -1.723066 2 1 0 0.721777 0.411943 -2.218821 3 6 0 -0.332044 1.971717 -1.126302 4 1 0 -0.167431 2.732583 -1.901238 5 1 0 -1.346921 2.120640 -0.735258 6 6 0 0.700237 2.144315 -0.002671 7 6 0 0.588604 1.074408 1.105391 8 6 0 0.460937 -0.335224 0.531658 9 6 0 -0.429277 -0.479962 -0.613024 10 1 0 -0.438107 -1.509817 -0.989382 11 6 0 0.502939 -1.459216 1.545274 12 1 0 1.327959 -1.329558 2.250742 13 1 0 -0.426512 -1.473374 2.129470 14 1 0 0.603549 -2.431976 1.058024 15 1 0 1.501172 1.119920 1.710407 16 6 0 -0.621424 1.316237 2.054473 17 1 0 -0.479183 0.783513 3.001967 18 1 0 -0.694138 2.385539 2.288572 19 1 0 -1.563637 0.971979 1.604703 20 1 0 0.613530 3.139672 0.452790 21 1 0 1.705053 2.074439 -0.435836 22 1 0 -1.028973 0.423136 -2.480717 23 1 0 -1.544000 -0.212135 -0.240587 24 8 0 -2.963080 0.337243 -0.057273 25 6 0 -3.686689 -0.776950 0.300097 26 1 0 -4.148204 -0.696196 1.316549 27 6 0 -4.828299 -1.088553 -0.688836 28 1 0 -4.421364 -1.268977 -1.692260 29 1 0 -5.411263 -1.971905 -0.388660 30 1 0 -5.513434 -0.233458 -0.760004 31 1 0 -3.055281 -1.699616 0.363118 32 35 0 2.709376 -0.674279 -0.347810 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9999872 0.3315576 0.3184786 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1079.5235750652 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999208 -0.028689 -0.003759 -0.027328 Ang= -4.56 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= 14322675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 286 255. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 883. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 1728 340. Error on total polarization charges = 0.01181 SCF Done: E(RB3LYP) = -3040.12710428 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19766091D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262595. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.47D+02 1.49D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.59D+01 1.11D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.78D-01 1.23D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.61D-03 6.14D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.43D-06 2.87D-04. 53 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.48D-09 4.69D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.56D-12 1.15D-07. 1 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.10D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 537 with 99 vectors. Isotropic polarizability for W= 0.000000 205.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000430851 -0.000238299 0.000438602 2 1 0.000196645 0.000057003 0.000094460 3 6 0.000626065 -0.000315090 -0.000867318 4 1 0.000192641 0.000125042 0.000511317 5 1 -0.000058832 0.000130223 0.001380865 6 6 0.000024018 -0.000258408 0.000195576 7 6 0.000030769 -0.000161586 -0.000254718 8 6 0.000385310 0.000040856 -0.000838697 9 6 -0.000953742 0.000422089 0.000867657 10 1 0.000062212 -0.000644116 -0.000306603 11 6 -0.000356756 0.000311426 0.000126055 12 1 -0.000150003 -0.000143292 0.000447951 13 1 0.000158282 -0.002023532 -0.000667533 14 1 -0.000066561 -0.000215179 0.000349551 15 1 -0.000215652 0.000259371 -0.000293639 16 6 -0.001006950 0.001765112 0.000018263 17 1 0.000157125 0.000015169 0.000177828 18 1 -0.000520091 -0.000552239 -0.000289536 19 1 0.004041870 -0.002040242 0.001252524 20 1 0.000072719 0.000107628 -0.000097970 21 1 0.000218355 0.000359155 0.000077185 22 1 -0.000154772 0.000138166 -0.000730816 23 1 0.000859609 0.000697972 0.000832463 24 8 -0.003420016 0.004070369 -0.001089293 25 6 -0.000316994 -0.002270010 -0.000643495 26 1 0.000144734 -0.000026718 -0.000299754 27 6 -0.000281362 0.000296112 -0.000448797 28 1 -0.000040172 -0.000039953 0.000158499 29 1 -0.000183608 -0.000179290 -0.000046598 30 1 0.000080562 -0.000015920 0.000031330 31 1 -0.000281695 0.000265498 -0.000423834 32 35 0.000325438 0.000062683 0.000338476 ------------------------------------------------------------------- Cartesian Forces: Max 0.004070369 RMS 0.000905265 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008747610 RMS 0.001439865 Search for a saddle point. Step number 25 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01817 0.00092 0.00256 0.00298 0.00334 Eigenvalues --- 0.00392 0.00508 0.00639 0.01095 0.01329 Eigenvalues --- 0.01727 0.02063 0.02958 0.03783 0.03959 Eigenvalues --- 0.03978 0.04042 0.04307 0.04413 0.04456 Eigenvalues --- 0.04544 0.04546 0.04577 0.04722 0.04835 Eigenvalues --- 0.04883 0.05068 0.05364 0.05546 0.05646 Eigenvalues --- 0.06056 0.06080 0.06367 0.06453 0.07059 Eigenvalues --- 0.07197 0.07423 0.07760 0.07852 0.08608 Eigenvalues --- 0.09518 0.09684 0.10592 0.10737 0.12094 Eigenvalues --- 0.12252 0.12315 0.12447 0.12955 0.13328 Eigenvalues --- 0.14237 0.14581 0.15185 0.16327 0.16448 Eigenvalues --- 0.17274 0.18034 0.19070 0.20833 0.23321 Eigenvalues --- 0.23682 0.24205 0.25158 0.25763 0.25971 Eigenvalues --- 0.26866 0.27467 0.27519 0.27991 0.29931 Eigenvalues --- 0.30554 0.32615 0.32796 0.32900 0.32945 Eigenvalues --- 0.33032 0.33176 0.33303 0.33340 0.33410 Eigenvalues --- 0.33561 0.33689 0.33775 0.33840 0.34031 Eigenvalues --- 0.34156 0.34487 0.35045 0.35301 0.41660 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 0.64726 -0.58638 -0.25509 0.12207 -0.11803 D60 D55 D43 D41 D68 1 -0.08839 0.08401 -0.07465 0.07390 0.07370 RFO step: Lambda0=4.128996267D-06 Lambda=-3.58716927D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08388356 RMS(Int)= 0.00209735 Iteration 2 RMS(Cart)= 0.00399480 RMS(Int)= 0.00017216 Iteration 3 RMS(Cart)= 0.00001824 RMS(Int)= 0.00017202 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07733 0.00010 0.00000 0.00087 0.00087 2.07820 R2 2.89928 0.00066 0.00000 0.00036 0.00035 2.89962 R3 2.89582 0.00118 0.00000 -0.00319 -0.00324 2.89258 R4 2.07259 0.00012 0.00000 0.00033 0.00033 2.07293 R5 2.07572 0.00022 0.00000 -0.00016 -0.00016 2.07556 R6 2.07446 -0.00141 0.00000 -0.00055 -0.00055 2.07391 R7 2.90179 0.00055 0.00000 0.00094 0.00104 2.90283 R8 2.91837 0.00003 0.00000 -0.00132 -0.00126 2.91710 R9 2.07500 0.00010 0.00000 -0.00006 -0.00006 2.07495 R10 2.07196 0.00015 0.00000 -0.00028 -0.00028 2.07168 R11 2.88611 0.00204 0.00000 0.00330 0.00330 2.88940 R12 2.07087 0.00000 0.00000 0.00002 0.00002 2.07088 R13 2.94179 -0.00099 0.00000 -0.00493 -0.00493 2.93686 R14 2.75390 -0.00119 0.00000 -0.00463 -0.00472 2.74917 R15 2.86126 -0.00157 0.00000 -0.00505 -0.00505 2.85621 R16 4.60717 0.00036 0.00000 0.00014 0.00014 4.60731 R17 2.07210 -0.00019 0.00000 -0.00052 -0.00052 2.07157 R18 2.27792 0.00103 0.00000 0.00045 0.00047 2.27839 R19 2.06591 -0.00007 0.00000 -0.00019 -0.00019 2.06571 R20 2.07471 0.00057 0.00000 0.00179 0.00179 2.07651 R21 2.06473 0.00019 0.00000 0.00040 0.00040 2.06514 R22 2.07162 -0.00007 0.00000 -0.00069 -0.00069 2.07093 R23 2.07311 -0.00028 0.00000 -0.00022 -0.00022 2.07288 R24 2.07747 -0.00194 0.00000 -0.00256 -0.00256 2.07491 R25 2.89641 0.00106 0.00000 0.00490 0.00489 2.90129 R26 2.59983 0.00103 0.00000 -0.00319 -0.00319 2.59664 R27 2.11505 0.00027 0.00000 0.00156 0.00156 2.11662 R28 2.91432 0.00027 0.00000 0.00075 0.00075 2.91507 R29 2.11612 0.00010 0.00000 0.00087 0.00087 2.11700 R30 2.07441 0.00016 0.00000 0.00042 0.00042 2.07483 R31 2.07893 0.00013 0.00000 0.00016 0.00016 2.07909 R32 2.07497 0.00003 0.00000 0.00000 0.00000 2.07497 A1 1.92653 -0.00138 0.00000 -0.00790 -0.00788 1.91865 A2 1.91672 -0.00058 0.00000 -0.00327 -0.00320 1.91353 A3 1.87512 0.00058 0.00000 -0.00010 -0.00014 1.87497 A4 1.91383 0.00217 0.00000 0.01081 0.01058 1.92440 A5 1.92317 0.00006 0.00000 0.00155 0.00165 1.92482 A6 1.90807 -0.00089 0.00000 -0.00135 -0.00130 1.90678 A7 1.93305 0.00006 0.00000 -0.00219 -0.00213 1.93093 A8 1.89015 0.00010 0.00000 0.00404 0.00409 1.89425 A9 1.92961 -0.00059 0.00000 0.00106 0.00087 1.93048 A10 1.87118 -0.00002 0.00000 -0.00076 -0.00079 1.87039 A11 1.91520 -0.00002 0.00000 0.00047 0.00055 1.91575 A12 1.92366 0.00049 0.00000 -0.00267 -0.00264 1.92102 A13 1.98074 -0.00021 0.00000 -0.01002 -0.01019 1.97055 A14 1.93085 0.00044 0.00000 -0.00085 -0.00083 1.93002 A15 1.89634 -0.00003 0.00000 0.00489 0.00495 1.90130 A16 1.90147 -0.00014 0.00000 -0.00047 -0.00045 1.90102 A17 1.88132 0.00000 0.00000 0.00622 0.00629 1.88760 A18 1.86921 -0.00008 0.00000 0.00104 0.00101 1.87022 A19 1.95621 -0.00099 0.00000 -0.00238 -0.00239 1.95382 A20 1.88301 0.00111 0.00000 0.00937 0.00942 1.89242 A21 1.96709 -0.00247 0.00000 -0.01659 -0.01660 1.95049 A22 1.89162 -0.00126 0.00000 -0.00782 -0.00781 1.88380 A23 1.88329 0.00382 0.00000 0.01772 0.01775 1.90104 A24 1.87994 -0.00021 0.00000 -0.00033 -0.00032 1.87962 A25 2.02396 0.00211 0.00000 0.00882 0.00848 2.03243 A26 2.01680 0.00258 0.00000 0.00648 0.00658 2.02338 A27 1.75868 -0.00227 0.00000 -0.00840 -0.00838 1.75030 A28 2.05901 -0.00465 0.00000 -0.02041 -0.02018 2.03883 A29 1.84025 0.00116 0.00000 0.00442 0.00451 1.84476 A30 1.68370 0.00105 0.00000 0.01209 0.01208 1.69579 A31 2.01448 -0.00236 0.00000 0.00542 0.00531 2.01979 A32 1.97166 -0.00056 0.00000 -0.00418 -0.00368 1.96798 A33 1.75412 0.00509 0.00000 0.04438 0.04478 1.79890 A34 1.94744 0.00246 0.00000 0.00813 0.00763 1.95507 A35 1.87564 -0.00225 0.00000 -0.02741 -0.02782 1.84782 A36 1.88313 -0.00244 0.00000 -0.02832 -0.02854 1.85459 A37 1.94431 0.00044 0.00000 0.00794 0.00796 1.95227 A38 1.92017 -0.00266 0.00000 -0.02221 -0.02224 1.89792 A39 1.94435 -0.00014 0.00000 -0.00256 -0.00263 1.94173 A40 1.87239 0.00143 0.00000 0.01253 0.01259 1.88497 A41 1.90062 0.00003 0.00000 0.00175 0.00174 1.90236 A42 1.87944 0.00101 0.00000 0.00313 0.00300 1.88244 A43 1.92900 0.00051 0.00000 0.00741 0.00740 1.93640 A44 1.91032 -0.00003 0.00000 -0.00470 -0.00472 1.90560 A45 1.94777 -0.00066 0.00000 -0.00155 -0.00158 1.94620 A46 1.87321 0.00005 0.00000 0.00155 0.00156 1.87477 A47 1.88877 0.00147 0.00000 0.00457 0.00455 1.89332 A48 1.91317 -0.00131 0.00000 -0.00716 -0.00719 1.90598 A49 1.80057 0.00643 0.00000 0.06805 0.06805 1.86862 A50 1.97616 -0.00030 0.00000 -0.00298 -0.00297 1.97318 A51 1.96753 0.00035 0.00000 0.00327 0.00326 1.97080 A52 1.96637 0.00035 0.00000 0.00516 0.00516 1.97154 A53 1.86680 -0.00013 0.00000 -0.00231 -0.00232 1.86448 A54 1.81403 -0.00004 0.00000 -0.00155 -0.00155 1.81248 A55 1.86189 -0.00029 0.00000 -0.00224 -0.00225 1.85964 A56 1.92299 -0.00013 0.00000 -0.00096 -0.00096 1.92203 A57 1.96009 0.00037 0.00000 0.00117 0.00117 1.96126 A58 1.92422 -0.00013 0.00000 -0.00073 -0.00073 1.92349 A59 1.89007 -0.00011 0.00000 -0.00033 -0.00033 1.88974 A60 1.87555 0.00005 0.00000 0.00035 0.00035 1.87590 A61 1.88846 -0.00006 0.00000 0.00050 0.00050 1.88896 A62 2.96715 0.00875 0.00000 0.05296 0.05334 3.02048 A63 2.98356 0.00020 0.00000 0.01449 0.01471 2.99826 D1 0.99131 -0.00024 0.00000 -0.00761 -0.00759 0.98372 D2 3.03852 -0.00017 0.00000 -0.00736 -0.00732 3.03121 D3 -1.13546 0.00014 0.00000 -0.00745 -0.00743 -1.14289 D4 3.10520 -0.00044 0.00000 -0.00973 -0.00980 3.09540 D5 -1.13077 -0.00037 0.00000 -0.00948 -0.00953 -1.14030 D6 0.97843 -0.00006 0.00000 -0.00956 -0.00965 0.96879 D7 -1.07696 -0.00013 0.00000 -0.00355 -0.00357 -1.08053 D8 0.97025 -0.00006 0.00000 -0.00331 -0.00329 0.96696 D9 3.07946 0.00025 0.00000 -0.00339 -0.00341 3.07605 D10 1.18876 0.00081 0.00000 0.03397 0.03382 1.22258 D11 -1.08140 0.00002 0.00000 0.02101 0.02116 -1.06025 D12 -3.08344 0.00025 0.00000 0.03095 0.03095 -3.05250 D13 -0.93104 0.00150 0.00000 0.03893 0.03888 -0.89216 D14 3.08199 0.00071 0.00000 0.02597 0.02622 3.10821 D15 1.07994 0.00094 0.00000 0.03591 0.03601 1.11596 D16 -3.04121 0.00064 0.00000 0.03114 0.03102 -3.01019 D17 0.97181 -0.00015 0.00000 0.01818 0.01836 0.99017 D18 -1.03023 0.00008 0.00000 0.02812 0.02815 -1.00208 D19 -0.95783 -0.00017 0.00000 -0.01649 -0.01647 -0.97430 D20 -3.10129 -0.00017 0.00000 -0.00794 -0.00792 -3.10921 D21 1.13463 -0.00031 0.00000 -0.01163 -0.01164 1.12299 D22 -3.09507 0.00016 0.00000 -0.01476 -0.01474 -3.10981 D23 1.04466 0.00015 0.00000 -0.00621 -0.00619 1.03847 D24 -1.00261 0.00001 0.00000 -0.00990 -0.00991 -1.01252 D25 1.13132 -0.00011 0.00000 -0.01251 -0.01252 1.11880 D26 -1.01214 -0.00011 0.00000 -0.00396 -0.00397 -1.01611 D27 -3.05941 -0.00025 0.00000 -0.00765 -0.00769 -3.06710 D28 0.81214 0.00082 0.00000 0.02165 0.02164 0.83378 D29 2.89336 -0.00061 0.00000 0.01664 0.01664 2.91000 D30 -1.31655 -0.00162 0.00000 0.01244 0.01241 -1.30414 D31 2.97171 0.00114 0.00000 0.01315 0.01315 2.98486 D32 -1.23026 -0.00029 0.00000 0.00814 0.00815 -1.22211 D33 0.84302 -0.00131 0.00000 0.00394 0.00392 0.84694 D34 -1.28884 0.00098 0.00000 0.01748 0.01750 -1.27134 D35 0.79238 -0.00045 0.00000 0.01246 0.01250 0.80487 D36 2.86566 -0.00146 0.00000 0.00827 0.00827 2.87392 D37 -0.74004 -0.00145 0.00000 -0.00066 -0.00054 -0.74058 D38 3.02630 0.00019 0.00000 0.01448 0.01455 3.04086 D39 1.23571 -0.00058 0.00000 0.00311 0.00318 1.23889 D40 -2.81618 -0.00140 0.00000 -0.00575 -0.00569 -2.82188 D41 0.95016 0.00024 0.00000 0.00940 0.00940 0.95956 D42 -0.84043 -0.00054 0.00000 -0.00197 -0.00198 -0.84241 D43 1.43584 -0.00252 0.00000 -0.01067 -0.01059 1.42525 D44 -1.08100 -0.00087 0.00000 0.00448 0.00450 -1.07650 D45 -2.87159 -0.00165 0.00000 -0.00689 -0.00687 -2.87846 D46 -2.79338 -0.00023 0.00000 -0.05488 -0.05496 -2.84833 D47 -0.73387 0.00012 0.00000 -0.05141 -0.05151 -0.78538 D48 1.38703 -0.00199 0.00000 -0.06466 -0.06474 1.32228 D49 1.32046 -0.00007 0.00000 -0.05349 -0.05341 1.26705 D50 -2.90323 0.00028 0.00000 -0.05003 -0.04996 -2.95319 D51 -0.78233 -0.00183 0.00000 -0.06328 -0.06319 -0.84552 D52 -0.71830 -0.00047 0.00000 -0.05339 -0.05337 -0.77168 D53 1.34120 -0.00012 0.00000 -0.04992 -0.04993 1.29127 D54 -2.82109 -0.00223 0.00000 -0.06317 -0.06316 -2.88425 D55 0.82237 -0.00086 0.00000 -0.03346 -0.03357 0.78880 D56 3.10418 -0.00148 0.00000 -0.02659 -0.02644 3.07774 D57 -1.11793 -0.00444 0.00000 -0.07330 -0.07336 -1.19129 D58 -2.95958 0.00021 0.00000 -0.03873 -0.03879 -2.99837 D59 -0.67777 -0.00042 0.00000 -0.03185 -0.03166 -0.70943 D60 1.38330 -0.00337 0.00000 -0.07856 -0.07858 1.30473 D61 -1.10601 0.00016 0.00000 -0.03025 -0.03030 -1.13631 D62 1.17580 -0.00046 0.00000 -0.02338 -0.02317 1.15263 D63 -3.04631 -0.00341 0.00000 -0.07009 -0.07009 -3.11640 D64 -0.82111 0.00084 0.00000 0.01706 0.01700 -0.80411 D65 1.25299 0.00117 0.00000 0.02330 0.02317 1.27616 D66 -2.94725 0.00060 0.00000 0.01103 0.01099 -2.93626 D67 2.95827 -0.00006 0.00000 0.02141 0.02145 2.97972 D68 -1.25081 0.00027 0.00000 0.02765 0.02762 -1.22319 D69 0.83213 -0.00030 0.00000 0.01538 0.01544 0.84757 D70 1.01538 -0.00054 0.00000 0.01549 0.01556 1.03093 D71 3.08948 -0.00021 0.00000 0.02172 0.02173 3.11121 D72 -1.11077 -0.00079 0.00000 0.00946 0.00955 -1.10122 D73 2.53781 -0.00064 0.00000 -0.06988 -0.06998 2.46784 D74 -1.66626 0.00083 0.00000 -0.03615 -0.03741 -1.70367 D75 0.51559 -0.00243 0.00000 -0.08523 -0.08387 0.43172 D76 2.06755 0.00029 0.00000 0.04173 0.04172 2.10927 D77 -2.09337 0.00016 0.00000 0.03890 0.03889 -2.05448 D78 0.01513 0.00030 0.00000 0.04217 0.04218 0.05731 D79 1.04753 0.00021 0.00000 0.00347 0.00347 1.05100 D80 -3.12709 0.00022 0.00000 0.00316 0.00316 -3.12393 D81 -1.01973 0.00030 0.00000 0.00408 0.00408 -1.01565 D82 -3.05254 -0.00003 0.00000 0.00018 0.00018 -3.05236 D83 -0.94398 -0.00002 0.00000 -0.00013 -0.00013 -0.94411 D84 1.16339 0.00006 0.00000 0.00079 0.00079 1.16417 D85 -1.11966 -0.00025 0.00000 -0.00357 -0.00356 -1.12322 D86 0.98890 -0.00024 0.00000 -0.00388 -0.00387 0.98503 D87 3.09626 -0.00016 0.00000 -0.00296 -0.00296 3.09331 Item Value Threshold Converged? Maximum Force 0.008748 0.000450 NO RMS Force 0.001440 0.000300 NO Maximum Displacement 0.365716 0.001800 NO RMS Displacement 0.084032 0.001200 NO Predicted change in Energy=-1.968149D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045743 0.076536 0.066238 2 1 0 -0.068201 0.168765 1.161870 3 6 0 1.407066 0.019509 -0.424192 4 1 0 1.947332 -0.804485 0.061092 5 1 0 1.403491 -0.186000 -1.502240 6 6 0 2.125081 1.348112 -0.143296 7 6 0 1.399399 2.564614 -0.756814 8 6 0 -0.098387 2.551132 -0.449708 9 6 0 -0.771996 1.266857 -0.565181 10 1 0 -1.825423 1.327127 -0.267893 11 6 0 -0.874667 3.770419 -0.891505 12 1 0 -0.363243 4.698168 -0.621956 13 1 0 -0.978883 3.745495 -1.985108 14 1 0 -1.878382 3.779015 -0.459365 15 1 0 1.824626 3.476671 -0.322931 16 6 0 1.597510 2.637180 -2.296543 17 1 0 1.344500 3.633044 -2.677619 18 1 0 2.652704 2.453384 -2.533234 19 1 0 0.976212 1.896927 -2.817708 20 1 0 3.154590 1.318499 -0.523915 21 1 0 2.185392 1.497588 0.941075 22 1 0 -0.572389 -0.849181 -0.196408 23 1 0 -0.767750 0.996751 -1.740200 24 8 0 -0.705552 0.385882 -3.147366 25 6 0 -1.887839 0.697066 -3.774636 26 1 0 -1.743061 1.286670 -4.715886 27 6 0 -2.714285 -0.549777 -4.151396 28 1 0 -2.966488 -1.122563 -3.249285 29 1 0 -3.650202 -0.291179 -4.668735 30 1 0 -2.129763 -1.208214 -4.807492 31 1 0 -2.555426 1.346115 -3.151691 32 35 0 -0.058681 3.063230 1.933658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099737 0.000000 3 C 1.534414 2.171240 0.000000 4 H 2.179122 2.494254 1.098341 0.000000 5 H 2.151587 3.064183 1.097467 1.767001 0.000000 6 C 2.524538 2.811549 1.536111 2.169572 2.172768 7 C 2.992722 3.402248 2.566760 3.509990 2.849835 8 C 2.528359 2.876416 2.945532 3.963086 3.294746 9 C 1.530685 2.164218 2.514770 3.475258 2.778780 10 H 2.200655 2.544377 3.490455 4.345765 3.773467 11 C 3.905018 4.223583 4.415203 5.459017 4.606111 12 H 4.683365 4.876944 5.006292 6.007038 5.267955 13 H 4.305814 4.850342 4.691715 5.783770 4.622286 14 H 4.164514 4.351904 4.992924 5.992948 5.251630 15 H 3.900084 4.090192 3.483760 4.300096 3.870825 16 C 3.852261 4.563802 3.223999 4.186392 2.939202 17 H 4.702157 5.360843 4.259047 5.249343 3.996260 18 H 4.437148 5.126072 3.453031 4.223954 3.096745 19 H 3.560247 4.462554 3.072337 4.065488 2.500322 20 H 3.483229 3.814465 2.179715 2.511327 2.507386 21 H 2.786161 2.625491 2.157421 2.476001 3.068489 22 H 1.096945 1.770689 2.173648 2.533238 2.459493 23 H 2.152047 3.097894 2.723362 3.723006 2.483910 24 O 3.295192 4.361522 3.465985 4.330007 2.735242 25 C 4.304729 5.287654 4.747732 5.628144 4.095906 26 H 5.216706 6.213123 5.472443 6.388384 4.732554 27 C 5.030091 5.979035 5.585845 6.288131 4.909831 28 H 4.578349 5.433773 5.330427 5.933413 4.798545 29 H 5.962156 6.858443 6.609737 7.346232 5.964693 30 H 5.454078 6.463699 5.764528 6.363082 4.945048 31 H 4.273805 5.116567 4.990038 5.934803 4.554239 32 Br 3.522466 2.995609 4.119722 4.742342 4.949832 6 7 8 9 10 6 C 0.000000 7 C 1.543664 0.000000 8 C 2.546558 1.529006 0.000000 9 C 2.928762 2.536899 1.454801 0.000000 10 H 3.952524 3.488538 2.124593 1.096230 0.000000 11 C 3.927580 2.577496 1.511442 2.526827 2.694904 12 H 4.200447 2.770766 2.170158 3.456038 3.691511 13 H 4.332934 2.925647 2.135235 2.864026 3.084472 14 H 4.694348 3.508146 2.162445 2.747039 2.459923 15 H 2.157152 1.095865 2.137914 3.418247 4.236322 16 C 2.564469 1.554117 2.508839 3.238821 4.189049 17 H 3.500430 2.198647 2.866364 3.813239 4.601353 18 H 2.685483 2.176882 3.452411 4.124276 5.143331 19 H 2.962023 2.207301 2.681449 2.920120 3.830847 20 H 1.098014 2.165119 3.479476 3.927142 4.986597 21 H 1.096285 2.153870 2.874001 3.326889 4.192529 22 H 3.479549 3.981959 3.442523 2.157186 2.512274 23 H 3.322955 2.849873 2.128266 1.205673 1.842691 24 O 4.238255 3.859071 3.512023 2.729141 3.229770 25 C 5.451057 4.837450 4.206524 3.445341 3.563442 26 H 5.989564 5.213679 4.743847 4.262829 4.448940 27 C 6.564017 6.176165 5.491908 4.464704 4.403912 28 H 6.455655 6.234473 5.436880 4.210645 4.023892 29 H 7.518030 6.996939 6.204378 5.248876 5.031515 30 H 6.811258 6.564847 6.103233 5.095755 5.208506 31 H 5.563955 4.781299 3.845753 3.142760 2.974820 32 Br 3.467590 3.100524 2.438084 3.159109 3.313949 11 12 13 14 15 11 C 0.000000 12 H 1.093129 0.000000 13 H 1.098840 1.773354 0.000000 14 H 1.092823 1.779585 1.771473 0.000000 15 H 2.774121 2.523538 3.270284 3.717834 0.000000 16 C 3.061049 3.300980 2.821906 4.094000 2.156727 17 H 2.851978 2.876913 2.426999 3.915217 2.408220 18 H 4.107579 4.217580 3.893381 5.156450 2.572600 19 H 3.262819 3.802949 2.816527 4.153643 3.072346 20 H 4.730956 4.879234 5.011087 5.602598 2.543011 21 H 4.229430 4.379763 4.860892 4.866251 2.375844 22 H 4.681371 5.567577 4.947296 4.816115 4.947189 23 H 2.902577 3.887748 2.767698 3.258073 3.857339 24 O 4.070945 5.009060 3.565467 4.484889 4.892055 25 C 4.334105 5.317200 3.649868 4.526536 5.781252 26 H 4.642091 5.504769 3.753257 4.934376 6.068158 27 C 5.716221 6.747243 5.114078 5.750502 7.174339 28 H 5.820319 6.896423 5.408022 5.743961 7.257497 29 H 6.202228 7.216239 5.534667 6.117567 7.940809 30 H 6.457322 7.451487 5.816323 6.621319 7.595830 31 H 3.716267 4.737245 3.098940 3.691343 5.632585 32 Br 3.024483 3.049089 4.082767 3.090342 2.968159 16 17 18 19 20 16 C 0.000000 17 H 1.095891 0.000000 18 H 1.096922 1.767440 0.000000 19 H 1.097997 1.780271 1.789188 0.000000 20 H 2.702893 3.643073 2.361613 3.215804 0.000000 21 H 3.482305 4.285116 3.633559 3.968632 1.765677 22 H 4.612347 5.470028 5.173869 4.100060 4.323940 23 H 2.931719 3.505766 3.801340 2.238916 4.119177 24 O 3.331116 3.868777 3.991190 2.284789 4.759512 25 C 4.253994 4.502381 5.024168 3.249334 6.031538 26 H 4.340105 4.380986 5.044595 3.371934 6.446752 27 C 5.673513 6.011801 6.359402 4.624376 7.147920 28 H 5.989446 6.444162 6.698914 4.984823 7.131200 29 H 6.460732 6.656660 7.198584 5.442225 8.128701 30 H 5.914769 6.328084 6.438287 4.821641 7.256562 31 H 4.432269 4.545791 5.360332 3.589904 6.285718 32 Br 4.562794 4.853604 5.260860 5.000674 4.405548 21 22 23 24 25 21 H 0.000000 22 H 3.795595 0.000000 23 H 4.020090 2.414317 0.000000 24 O 5.129210 3.201760 1.535299 0.000000 25 C 6.282514 4.114002 2.341654 1.374084 0.000000 26 H 6.890460 5.134006 3.144836 2.085210 1.120065 27 C 7.357432 4.507693 3.463324 2.432806 1.542588 28 H 7.139060 3.889281 3.406358 2.719858 2.179570 29 H 8.289983 5.457656 4.306229 3.382890 2.209516 30 H 7.680362 4.880207 4.015623 2.706574 2.180690 31 H 6.264905 4.181562 2.304376 2.084251 1.120267 32 Br 2.910724 4.484198 4.274382 5.779570 6.444313 26 27 28 29 30 26 H 0.000000 27 C 2.152781 0.000000 28 H 3.074426 1.097950 0.000000 29 H 2.475686 1.100206 1.781433 0.000000 30 H 2.526337 1.098028 1.770722 1.780994 0.000000 31 H 1.763570 2.149198 2.504569 2.486099 3.073673 32 Br 7.085883 7.558699 7.269050 8.230594 8.244860 31 32 31 H 0.000000 32 Br 5.919712 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229235 0.593255 -1.748569 2 1 0 0.724899 0.392287 -2.257157 3 6 0 -0.226955 2.016746 -1.175772 4 1 0 -0.029060 2.752117 -1.967239 5 1 0 -1.225449 2.233063 -0.774960 6 6 0 0.826880 2.151420 -0.066299 7 6 0 0.642839 1.118208 1.065734 8 6 0 0.441254 -0.296253 0.521193 9 6 0 -0.440309 -0.428464 -0.628508 10 1 0 -0.482335 -1.459797 -0.997703 11 6 0 0.387235 -1.399997 1.552352 12 1 0 1.187738 -1.306520 2.290855 13 1 0 -0.573077 -1.340626 2.083130 14 1 0 0.450015 -2.384596 1.082368 15 1 0 1.548038 1.116173 1.683415 16 6 0 -0.556202 1.479560 1.986063 17 1 0 -0.502023 0.931420 2.933472 18 1 0 -0.518674 2.549849 2.223364 19 1 0 -1.516240 1.249638 1.505374 20 1 0 0.805623 3.160602 0.365829 21 1 0 1.822500 2.007076 -0.501899 22 1 0 -1.027632 0.484101 -2.492839 23 1 0 -1.547012 -0.168237 -0.227089 24 8 0 -2.985078 0.301647 0.034290 25 6 0 -3.728284 -0.817017 0.324710 26 1 0 -4.207487 -0.774841 1.336209 27 6 0 -4.858370 -1.068736 -0.694663 28 1 0 -4.436896 -1.210730 -1.698502 29 1 0 -5.458593 -1.956020 -0.443838 30 1 0 -5.529796 -0.201022 -0.738546 31 1 0 -3.114047 -1.753294 0.357845 32 35 0 2.684486 -0.766462 -0.310110 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9721519 0.3321616 0.3147713 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1076.3490357842 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.013346 0.001486 0.010477 Ang= 1.95 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14665563. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2201 2062. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2201 2062. Error on total polarization charges = 0.01182 SCF Done: E(RB3LYP) = -3040.12921031 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19763769D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262595. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.49D+02 1.50D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.52D+01 1.22D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.95D-01 1.21D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.78D-03 6.52D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.73D-06 3.02D-04. 52 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.80D-09 5.06D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.77D-12 1.16D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.29D-15 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 537 with 99 vectors. Isotropic polarizability for W= 0.000000 205.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143048 -0.000104903 0.000248591 2 1 -0.000098616 -0.000068598 0.000022387 3 6 0.000330055 0.000025044 0.000071640 4 1 0.000068335 0.000042534 0.000087455 5 1 -0.000130945 -0.000305099 0.000440995 6 6 -0.000174993 -0.000177798 0.000068128 7 6 -0.000020709 0.000051672 0.000086918 8 6 0.000118083 0.000062400 -0.000067480 9 6 0.000340504 -0.000186349 -0.000208257 10 1 0.000084990 0.000103161 0.000224477 11 6 0.000107739 0.000070418 -0.000276424 12 1 0.000025638 -0.000004699 -0.000079895 13 1 -0.000047557 -0.000139032 0.000017535 14 1 0.000042179 0.000026147 0.000006367 15 1 0.000262288 -0.000103291 -0.000102412 16 6 -0.000288914 -0.000235679 -0.000116691 17 1 -0.000360484 -0.000183819 -0.000094521 18 1 -0.000057932 0.000163708 -0.000030164 19 1 0.000936221 0.000882809 0.000293897 20 1 0.000042238 0.000029395 0.000038612 21 1 -0.000073665 0.000128011 0.000034182 22 1 0.000071252 -0.000176216 -0.000223015 23 1 -0.000233124 -0.000395791 -0.000007040 24 8 -0.000665509 0.000954895 -0.000350702 25 6 0.000030540 -0.000732433 0.000009576 26 1 0.000031990 0.000045563 -0.000126144 27 6 -0.000162022 0.000215114 -0.000126143 28 1 -0.000001997 -0.000085055 0.000075248 29 1 -0.000059600 -0.000055766 0.000004484 30 1 -0.000007254 -0.000006180 0.000036034 31 1 -0.000066689 0.000107305 -0.000133698 32 35 -0.000185089 0.000052528 0.000176060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954895 RMS 0.000245511 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002482269 RMS 0.000336000 Search for a saddle point. Step number 26 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01927 -0.00048 0.00121 0.00241 0.00321 Eigenvalues --- 0.00371 0.00461 0.00540 0.01055 0.01392 Eigenvalues --- 0.01480 0.01981 0.02501 0.03313 0.03756 Eigenvalues --- 0.03979 0.04027 0.04054 0.04168 0.04319 Eigenvalues --- 0.04471 0.04519 0.04545 0.04586 0.04691 Eigenvalues --- 0.04845 0.04872 0.05071 0.05321 0.05556 Eigenvalues --- 0.05603 0.05837 0.06140 0.06234 0.06460 Eigenvalues --- 0.06830 0.07064 0.07187 0.07548 0.07843 Eigenvalues --- 0.08550 0.09572 0.10537 0.10593 0.12084 Eigenvalues --- 0.12152 0.12371 0.12635 0.12834 0.13076 Eigenvalues --- 0.14453 0.14769 0.15146 0.15988 0.16249 Eigenvalues --- 0.17193 0.18014 0.19090 0.20192 0.22759 Eigenvalues --- 0.23389 0.24214 0.24815 0.25731 0.25915 Eigenvalues --- 0.26752 0.27414 0.27552 0.27904 0.29781 Eigenvalues --- 0.30622 0.32563 0.32790 0.32943 0.32986 Eigenvalues --- 0.33103 0.33137 0.33317 0.33372 0.33468 Eigenvalues --- 0.33545 0.33644 0.33808 0.33896 0.33953 Eigenvalues --- 0.34244 0.34479 0.35059 0.35783 0.41796 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 -0.65198 0.58039 0.24725 -0.12194 0.10934 D55 A62 D68 D41 D38 1 -0.09511 0.08978 -0.07360 -0.07331 -0.07193 RFO step: Lambda0=6.499030652D-06 Lambda=-1.09563943D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.23721658 RMS(Int)= 0.04803806 Iteration 2 RMS(Cart)= 0.11510999 RMS(Int)= 0.02111291 Iteration 3 RMS(Cart)= 0.07671681 RMS(Int)= 0.00358441 Iteration 4 RMS(Cart)= 0.00506897 RMS(Int)= 0.00056235 Iteration 5 RMS(Cart)= 0.00001195 RMS(Int)= 0.00056227 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07820 0.00002 0.00000 -0.00046 -0.00046 2.07774 R2 2.89962 0.00005 0.00000 0.00100 0.00096 2.90059 R3 2.89258 0.00065 0.00000 0.00249 0.00289 2.89547 R4 2.07293 0.00017 0.00000 0.00086 0.00086 2.07379 R5 2.07556 0.00004 0.00000 -0.00062 -0.00062 2.07494 R6 2.07391 -0.00038 0.00000 0.00214 0.00214 2.07605 R7 2.90283 0.00023 0.00000 -0.00091 -0.00128 2.90155 R8 2.91710 0.00029 0.00000 -0.00319 -0.00360 2.91350 R9 2.07495 0.00003 0.00000 -0.00008 -0.00008 2.07487 R10 2.07168 0.00004 0.00000 -0.00004 -0.00004 2.07163 R11 2.88940 0.00022 0.00000 -0.00077 -0.00071 2.88869 R12 2.07088 -0.00003 0.00000 0.00049 0.00049 2.07138 R13 2.93686 0.00001 0.00000 -0.00316 -0.00316 2.93370 R14 2.74917 0.00044 0.00000 0.00493 0.00532 2.75450 R15 2.85621 -0.00001 0.00000 0.00261 0.00261 2.85882 R16 4.60731 0.00018 0.00000 -0.00987 -0.00987 4.59744 R17 2.07157 -0.00002 0.00000 0.00088 0.00088 2.07245 R18 2.27839 0.00056 0.00000 -0.00606 -0.00602 2.27237 R19 2.06571 -0.00001 0.00000 0.00023 0.00023 2.06595 R20 2.07651 -0.00001 0.00000 -0.00316 -0.00316 2.07335 R21 2.06514 -0.00004 0.00000 0.00045 0.00045 2.06559 R22 2.07093 -0.00005 0.00000 -0.00108 -0.00108 2.06986 R23 2.07288 -0.00007 0.00000 -0.00111 -0.00111 2.07178 R24 2.07491 -0.00126 0.00000 -0.00751 -0.00751 2.06740 R25 2.90129 0.00032 0.00000 0.03155 0.03152 2.93281 R26 2.59664 0.00024 0.00000 -0.00496 -0.00496 2.59168 R27 2.11662 0.00013 0.00000 -0.00111 -0.00111 2.11551 R28 2.91507 0.00007 0.00000 0.00135 0.00135 2.91642 R29 2.11700 0.00003 0.00000 0.00193 0.00193 2.11892 R30 2.07483 0.00011 0.00000 0.00095 0.00095 2.07578 R31 2.07909 0.00004 0.00000 0.00060 0.00060 2.07969 R32 2.07497 -0.00003 0.00000 0.00039 0.00039 2.07537 A1 1.91865 -0.00026 0.00000 -0.01139 -0.01159 1.90706 A2 1.91353 -0.00023 0.00000 -0.00654 -0.00649 1.90704 A3 1.87497 0.00010 0.00000 -0.00139 -0.00133 1.87364 A4 1.92440 0.00049 0.00000 0.01982 0.02039 1.94480 A5 1.92482 -0.00008 0.00000 -0.00102 -0.00123 1.92359 A6 1.90678 -0.00002 0.00000 -0.00009 -0.00050 1.90628 A7 1.93093 0.00012 0.00000 -0.00375 -0.00354 1.92738 A8 1.89425 -0.00009 0.00000 0.01627 0.01630 1.91055 A9 1.93048 -0.00031 0.00000 0.00370 0.00335 1.93382 A10 1.87039 -0.00011 0.00000 -0.01258 -0.01263 1.85777 A11 1.91575 0.00001 0.00000 0.00072 0.00066 1.91641 A12 1.92102 0.00039 0.00000 -0.00476 -0.00461 1.91642 A13 1.97055 0.00051 0.00000 -0.00568 -0.00593 1.96462 A14 1.93002 -0.00002 0.00000 -0.00040 -0.00028 1.92974 A15 1.90130 -0.00020 0.00000 0.00432 0.00434 1.90564 A16 1.90102 -0.00014 0.00000 0.00178 0.00192 1.90295 A17 1.88760 -0.00026 0.00000 -0.00077 -0.00077 1.88683 A18 1.87022 0.00008 0.00000 0.00108 0.00104 1.87126 A19 1.95382 -0.00052 0.00000 0.00035 0.00027 1.95409 A20 1.89242 -0.00001 0.00000 0.00110 0.00104 1.89346 A21 1.95049 0.00053 0.00000 -0.00401 -0.00389 1.94660 A22 1.88380 0.00014 0.00000 0.00394 0.00399 1.88780 A23 1.90104 0.00028 0.00000 -0.00006 -0.00009 1.90095 A24 1.87962 -0.00043 0.00000 -0.00108 -0.00110 1.87852 A25 2.03243 0.00058 0.00000 -0.00032 0.00023 2.03266 A26 2.02338 -0.00027 0.00000 -0.00490 -0.00521 2.01817 A27 1.75030 -0.00017 0.00000 0.00934 0.00928 1.75958 A28 2.03883 -0.00024 0.00000 0.00926 0.00897 2.04780 A29 1.84476 -0.00017 0.00000 -0.01065 -0.01063 1.83413 A30 1.69579 0.00020 0.00000 -0.00522 -0.00510 1.69068 A31 2.01979 -0.00070 0.00000 -0.00225 -0.00389 2.01589 A32 1.96798 0.00000 0.00000 -0.01445 -0.01304 1.95494 A33 1.79890 0.00104 0.00000 0.04714 0.04672 1.84562 A34 1.95507 0.00028 0.00000 -0.01063 -0.01110 1.94397 A35 1.84782 0.00015 0.00000 0.02659 0.02582 1.87364 A36 1.85459 -0.00071 0.00000 -0.04197 -0.04140 1.81319 A37 1.95227 0.00004 0.00000 -0.00468 -0.00468 1.94759 A38 1.89792 -0.00016 0.00000 0.00560 0.00560 1.90353 A39 1.94173 0.00004 0.00000 0.00052 0.00052 1.94224 A40 1.88497 0.00006 0.00000 -0.00100 -0.00099 1.88398 A41 1.90236 -0.00000 0.00000 -0.00017 -0.00018 1.90218 A42 1.88244 0.00002 0.00000 -0.00015 -0.00016 1.88228 A43 1.93640 -0.00002 0.00000 0.00320 0.00319 1.93959 A44 1.90560 0.00002 0.00000 0.00432 0.00430 1.90989 A45 1.94620 0.00047 0.00000 0.00469 0.00468 1.95088 A46 1.87477 0.00002 0.00000 0.00263 0.00261 1.87738 A47 1.89332 -0.00030 0.00000 -0.01565 -0.01565 1.87767 A48 1.90598 -0.00021 0.00000 0.00066 0.00063 1.90661 A49 1.86862 0.00074 0.00000 -0.07334 -0.07334 1.79527 A50 1.97318 -0.00015 0.00000 -0.01276 -0.01277 1.96042 A51 1.97080 0.00036 0.00000 0.00454 0.00454 1.97533 A52 1.97154 -0.00001 0.00000 0.00763 0.00764 1.97918 A53 1.86448 -0.00002 0.00000 0.00915 0.00916 1.87365 A54 1.81248 -0.00002 0.00000 -0.00117 -0.00115 1.81134 A55 1.85964 -0.00020 0.00000 -0.00750 -0.00750 1.85213 A56 1.92203 -0.00001 0.00000 -0.00441 -0.00442 1.91761 A57 1.96126 0.00009 0.00000 0.00753 0.00753 1.96878 A58 1.92349 0.00000 0.00000 -0.00246 -0.00248 1.92101 A59 1.88974 -0.00004 0.00000 -0.00068 -0.00067 1.88907 A60 1.87590 -0.00003 0.00000 -0.00196 -0.00198 1.87392 A61 1.88896 -0.00002 0.00000 0.00172 0.00172 1.89068 A62 3.02048 0.00248 0.00000 0.16349 0.16249 3.18298 A63 2.99826 -0.00032 0.00000 -0.00693 -0.00604 2.99223 D1 0.98372 -0.00006 0.00000 -0.02627 -0.02629 0.95743 D2 3.03121 -0.00017 0.00000 -0.03394 -0.03394 2.99727 D3 -1.14289 0.00005 0.00000 -0.02715 -0.02698 -1.16987 D4 3.09540 -0.00020 0.00000 -0.02903 -0.02889 3.06650 D5 -1.14030 -0.00032 0.00000 -0.03670 -0.03655 -1.17685 D6 0.96879 -0.00009 0.00000 -0.02990 -0.02959 0.93920 D7 -1.08053 0.00003 0.00000 -0.01693 -0.01688 -1.09741 D8 0.96696 -0.00009 0.00000 -0.02461 -0.02454 0.94242 D9 3.07605 0.00014 0.00000 -0.01781 -0.01758 3.05847 D10 1.22258 -0.00011 0.00000 0.03264 0.03285 1.25542 D11 -1.06025 0.00016 0.00000 0.06494 0.06524 -0.99501 D12 -3.05250 0.00039 0.00000 0.09391 0.09369 -2.95881 D13 -0.89216 0.00006 0.00000 0.03835 0.03849 -0.85366 D14 3.10821 0.00032 0.00000 0.07064 0.07088 -3.10409 D15 1.11596 0.00056 0.00000 0.09962 0.09934 1.21530 D16 -3.01019 -0.00014 0.00000 0.02711 0.02722 -2.98297 D17 0.99017 0.00013 0.00000 0.05941 0.05960 1.04978 D18 -1.00208 0.00037 0.00000 0.08838 0.08806 -0.91402 D19 -0.97430 0.00011 0.00000 0.00538 0.00555 -0.96875 D20 -3.10921 -0.00006 0.00000 0.00741 0.00746 -3.10175 D21 1.12299 -0.00003 0.00000 0.00373 0.00374 1.12673 D22 -3.10981 0.00015 0.00000 0.00715 0.00734 -3.10247 D23 1.03847 -0.00002 0.00000 0.00919 0.00926 1.04772 D24 -1.01252 0.00001 0.00000 0.00550 0.00553 -1.00699 D25 1.11880 0.00005 0.00000 0.02493 0.02504 1.14383 D26 -1.01611 -0.00012 0.00000 0.02696 0.02695 -0.98916 D27 -3.06710 -0.00009 0.00000 0.02328 0.02323 -3.04387 D28 0.83378 -0.00003 0.00000 0.02682 0.02671 0.86050 D29 2.91000 -0.00017 0.00000 0.03261 0.03249 2.94248 D30 -1.30414 -0.00040 0.00000 0.02958 0.02948 -1.27466 D31 2.98486 0.00020 0.00000 0.02371 0.02369 3.00855 D32 -1.22211 0.00005 0.00000 0.02949 0.02946 -1.19265 D33 0.84694 -0.00017 0.00000 0.02647 0.02645 0.87339 D34 -1.27134 0.00008 0.00000 0.02551 0.02553 -1.24581 D35 0.80487 -0.00007 0.00000 0.03130 0.03130 0.83618 D36 2.87392 -0.00029 0.00000 0.02827 0.02829 2.90222 D37 -0.74058 -0.00019 0.00000 -0.02508 -0.02533 -0.76591 D38 3.04086 -0.00020 0.00000 -0.03452 -0.03459 3.00627 D39 1.23889 -0.00026 0.00000 -0.03209 -0.03214 1.20675 D40 -2.82188 0.00005 0.00000 -0.02917 -0.02935 -2.85122 D41 0.95956 0.00003 0.00000 -0.03861 -0.03860 0.92095 D42 -0.84241 -0.00002 0.00000 -0.03619 -0.03616 -0.87856 D43 1.42525 0.00033 0.00000 -0.03001 -0.03018 1.39507 D44 -1.07650 0.00032 0.00000 -0.03945 -0.03944 -1.11593 D45 -2.87846 0.00026 0.00000 -0.03702 -0.03699 -2.91545 D46 -2.84833 -0.00022 0.00000 -0.03640 -0.03642 -2.88475 D47 -0.78538 -0.00020 0.00000 -0.02857 -0.02858 -0.81397 D48 1.32228 -0.00015 0.00000 -0.02187 -0.02188 1.30041 D49 1.26705 -0.00012 0.00000 -0.03406 -0.03404 1.23301 D50 -2.95319 -0.00009 0.00000 -0.02622 -0.02620 -2.97939 D51 -0.84552 -0.00004 0.00000 -0.01953 -0.01949 -0.86501 D52 -0.77168 -0.00020 0.00000 -0.03809 -0.03811 -0.80979 D53 1.29127 -0.00017 0.00000 -0.03026 -0.03027 1.26100 D54 -2.88425 -0.00012 0.00000 -0.02356 -0.02357 -2.90781 D55 0.78880 0.00010 0.00000 -0.01373 -0.01402 0.77478 D56 3.07774 -0.00029 0.00000 -0.04764 -0.04716 3.03058 D57 -1.19129 -0.00090 0.00000 -0.08756 -0.08730 -1.27858 D58 -2.99837 0.00011 0.00000 -0.00950 -0.00993 -3.00830 D59 -0.70943 -0.00028 0.00000 -0.04341 -0.04307 -0.75250 D60 1.30473 -0.00090 0.00000 -0.08333 -0.08320 1.22152 D61 -1.13631 0.00014 0.00000 -0.01819 -0.01868 -1.15499 D62 1.15263 -0.00025 0.00000 -0.05211 -0.05182 1.10081 D63 -3.11640 -0.00087 0.00000 -0.09202 -0.09195 3.07483 D64 -0.80411 0.00023 0.00000 -0.03689 -0.03682 -0.84093 D65 1.27616 0.00022 0.00000 -0.03737 -0.03730 1.23887 D66 -2.93626 0.00018 0.00000 -0.03372 -0.03364 -2.96991 D67 2.97972 -0.00009 0.00000 -0.04276 -0.04283 2.93689 D68 -1.22319 -0.00010 0.00000 -0.04323 -0.04331 -1.26650 D69 0.84757 -0.00014 0.00000 -0.03958 -0.03966 0.80791 D70 1.03093 0.00007 0.00000 -0.03031 -0.03031 1.00062 D71 3.11121 0.00006 0.00000 -0.03079 -0.03079 3.08042 D72 -1.10122 0.00002 0.00000 -0.02714 -0.02714 -1.12836 D73 2.46784 -0.00020 0.00000 0.12573 0.12022 2.58806 D74 -1.70367 0.00025 0.00000 0.19782 0.20082 -1.50285 D75 0.43172 -0.00047 0.00000 0.12820 0.13071 0.56243 D76 2.10927 0.00012 0.00000 0.52593 0.52594 2.63521 D77 -2.05448 0.00025 0.00000 0.53183 0.53181 -1.52268 D78 0.05731 0.00024 0.00000 0.53104 0.53106 0.58836 D79 1.05100 -0.00001 0.00000 0.01423 0.01423 1.06524 D80 -3.12393 -0.00000 0.00000 0.01535 0.01534 -3.10859 D81 -1.01565 0.00003 0.00000 0.02089 0.02088 -0.99477 D82 -3.05236 0.00003 0.00000 0.00765 0.00767 -3.04469 D83 -0.94411 0.00003 0.00000 0.00876 0.00877 -0.93534 D84 1.16417 0.00007 0.00000 0.01430 0.01431 1.17848 D85 -1.12322 -0.00009 0.00000 0.00700 0.00701 -1.11622 D86 0.98503 -0.00008 0.00000 0.00811 0.00811 0.99314 D87 3.09331 -0.00005 0.00000 0.01366 0.01365 3.10696 Item Value Threshold Converged? Maximum Force 0.002482 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 1.532014 0.001800 NO RMS Displacement 0.374538 0.001200 NO Predicted change in Energy=-1.120023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107382 -0.079775 -0.111045 2 1 0 -0.095311 -0.031538 0.968527 3 6 0 1.617621 0.055779 -0.349362 4 1 0 2.166135 -0.700128 0.228021 5 1 0 1.840258 -0.139114 -1.407364 6 6 0 2.106420 1.459657 0.035024 7 6 0 1.337674 2.575667 -0.700209 8 6 0 -0.176025 2.383646 -0.607757 9 6 0 -0.673398 1.030382 -0.822113 10 1 0 -1.750652 0.964792 -0.627285 11 6 0 -1.014232 3.524375 -1.141409 12 1 0 -0.671763 4.489048 -0.757583 13 1 0 -0.932884 3.547660 -2.235310 14 1 0 -2.069226 3.394505 -0.886639 15 1 0 1.589356 3.535713 -0.234958 16 6 0 1.744202 2.657230 -2.196261 17 1 0 1.403456 3.595344 -2.647443 18 1 0 2.836993 2.627872 -2.279341 19 1 0 1.316182 1.835859 -2.778528 20 1 0 3.178928 1.565547 -0.174876 21 1 0 1.970813 1.605727 1.113014 22 1 0 -0.246616 -1.055532 -0.467238 23 1 0 -0.577817 0.795157 -1.997487 24 8 0 -0.605080 0.310679 -3.471656 25 6 0 -1.801773 0.798216 -3.931146 26 1 0 -1.780852 1.009864 -5.030236 27 6 0 -2.987009 -0.154648 -3.668380 28 1 0 -3.107251 -0.311856 -2.587903 29 1 0 -3.938272 0.227365 -4.068772 30 1 0 -2.790102 -1.135066 -4.122396 31 1 0 -2.086354 1.782203 -3.475005 32 35 0 -0.549261 2.828721 1.754743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099495 0.000000 3 C 1.534924 2.163006 0.000000 4 H 2.176756 2.471740 1.098013 0.000000 5 H 2.164906 3.066408 1.098598 1.759380 0.000000 6 C 2.527318 2.818282 1.535432 2.169212 2.169653 7 C 2.985314 3.411106 2.559551 3.504110 2.850033 8 C 2.528929 2.885186 2.950067 3.961552 3.327022 9 C 1.532215 2.160614 2.534189 3.487175 2.833496 10 H 2.193152 2.505882 3.499830 4.341051 3.836895 11 C 3.912743 4.235654 4.425511 5.462279 4.651880 12 H 4.679660 4.873136 5.006176 5.996050 5.305878 13 H 4.330466 4.876142 4.717533 5.806515 4.687015 14 H 4.172504 4.367580 5.002860 5.995562 5.295440 15 H 3.909392 4.124531 3.481929 4.299927 3.865467 16 C 3.810315 4.541935 3.192900 4.162574 2.907082 17 H 4.649689 5.336273 4.225585 5.225041 3.959137 18 H 4.414026 5.120500 3.439092 4.220485 3.067578 19 H 3.499473 4.418134 3.026615 4.024051 2.460745 20 H 3.485046 3.818205 2.178881 2.514231 2.493377 21 H 2.794926 2.640148 2.160007 2.477566 3.068195 22 H 1.097402 1.769994 2.173542 2.535954 2.465502 23 H 2.189444 3.116645 2.843052 3.836409 2.658607 24 O 3.457421 4.482433 3.841106 4.731699 3.231608 25 C 4.359921 5.254265 5.007260 5.940370 4.529067 26 H 5.380629 6.317494 5.862634 6.793529 5.249551 27 C 4.715453 5.466076 5.680034 6.483393 5.330567 28 H 4.064794 4.668892 5.241243 5.990724 5.089337 29 H 5.667914 6.341117 6.688154 7.522397 6.372504 30 H 5.059644 5.864911 5.923000 6.609054 5.459263 31 H 4.426699 5.196045 5.144863 6.161009 4.835791 32 Br 3.517342 3.000881 4.100225 4.707125 4.951441 6 7 8 9 10 6 C 0.000000 7 C 1.541758 0.000000 8 C 2.544892 1.528628 0.000000 9 C 2.940467 2.539129 1.457618 0.000000 10 H 3.944687 3.483963 2.119665 1.096694 0.000000 11 C 3.922438 2.574134 1.512824 2.537344 2.712582 12 H 4.186136 2.775276 2.168161 3.459268 3.688002 13 H 4.330305 2.908047 2.139321 2.898473 3.150507 14 H 4.693519 3.508878 2.164215 2.746194 2.464196 15 H 2.156445 1.096125 2.140749 3.426585 4.233109 16 C 2.558128 1.552446 2.507083 3.221756 4.188084 17 H 3.500135 2.199042 2.850138 3.771495 4.577034 18 H 2.693464 2.178151 3.454289 4.122903 5.151855 19 H 2.946536 2.206170 2.690538 2.904269 3.846047 20 H 1.097972 2.164840 3.480284 3.942807 4.986616 21 H 1.096262 2.151611 2.859217 3.326799 4.157974 22 H 3.480692 3.968608 3.442771 2.158498 2.523776 23 H 3.431878 2.919289 2.148507 1.202485 1.811566 24 O 4.579212 4.072515 3.561347 2.746401 3.135387 25 C 5.607315 4.842975 4.025116 3.315602 3.308453 26 H 6.400785 5.561121 4.901128 4.351456 4.403285 27 C 6.501092 5.913336 4.869495 3.854650 3.468427 28 H 6.099210 5.626591 4.447335 3.292910 2.704480 29 H 7.409317 6.685607 5.548213 4.673867 4.144069 30 H 6.927674 6.520693 5.618489 4.479004 4.207810 31 H 5.477562 4.478062 3.497456 3.098308 2.981672 32 Br 3.447378 3.106662 2.432860 3.144777 3.254479 11 12 13 14 15 11 C 0.000000 12 H 1.093252 0.000000 13 H 1.097169 1.771460 0.000000 14 H 1.093063 1.779770 1.770210 0.000000 15 H 2.756891 2.508913 3.219199 3.718851 0.000000 16 C 3.077923 3.355926 2.821557 4.098893 2.154627 17 H 2.849278 2.945642 2.372891 3.898754 2.420371 18 H 4.114674 4.253362 3.880712 5.157357 2.561304 19 H 3.310902 3.882724 2.878132 4.179666 3.071461 20 H 4.727978 4.869725 5.008109 5.603108 2.532173 21 H 4.204060 4.335422 4.838784 4.849769 2.384824 22 H 4.692471 5.568430 4.978596 4.827073 4.950179 23 H 2.893434 3.897565 2.785481 3.196075 3.913284 24 O 3.990651 4.982911 3.480525 4.282058 5.068787 25 C 3.979296 4.997065 3.345186 4.010146 5.714495 26 H 4.693980 5.620529 3.869246 4.789474 6.382233 27 C 4.879820 5.949539 4.469923 4.601836 6.808103 28 H 4.603231 5.685978 4.443878 4.208195 6.511393 29 H 5.290533 6.308406 4.839245 4.863134 7.496530 30 H 5.809509 6.887669 5.379432 5.613092 7.490528 31 H 3.103269 4.088086 2.446257 3.049499 5.204185 32 Br 3.014602 3.013880 4.072415 3.099566 3.005400 16 17 18 19 20 16 C 0.000000 17 H 1.095322 0.000000 18 H 1.096337 1.768200 0.000000 19 H 1.094023 1.766518 1.785871 0.000000 20 H 2.708543 3.658683 2.382063 3.212770 0.000000 21 H 3.479701 4.292028 3.647345 3.952923 1.766301 22 H 4.553843 5.395060 5.134182 4.018027 4.323179 23 H 2.983053 3.491265 3.885770 2.297894 4.246003 24 O 3.556974 3.937330 4.317274 2.549087 5.173216 25 C 4.363451 4.443569 5.253023 3.482366 6.285359 26 H 4.813651 4.743650 5.613364 3.917151 6.962952 27 C 5.697206 5.863526 6.602336 4.824045 7.292627 28 H 5.701355 5.967933 6.638617 4.920952 6.990234 29 H 6.457635 6.472828 7.407341 5.644578 8.222389 30 H 6.217028 6.491394 7.015750 5.243468 7.648892 31 H 4.132072 4.018844 5.136546 3.473501 6.217795 32 Br 4.571632 4.876479 5.270758 5.001619 4.383883 21 22 23 24 25 21 H 0.000000 22 H 3.807426 0.000000 23 H 4.102165 2.424129 0.000000 24 O 5.415864 3.319873 1.551979 0.000000 25 C 6.350436 4.225347 2.288475 1.371458 0.000000 26 H 7.222850 5.238386 3.269703 2.073757 1.119478 27 C 7.109195 4.309136 3.081919 2.434916 1.543302 28 H 6.569676 3.637788 2.823491 2.725698 2.177346 29 H 7.979228 5.314621 3.988141 3.387279 2.215725 30 H 7.588662 4.453743 3.624253 2.699624 2.179668 31 H 6.127126 4.525929 2.330881 2.087958 1.121286 32 Br 2.873726 4.485110 4.267954 5.801629 6.166123 26 27 28 29 30 26 H 0.000000 27 C 2.159990 0.000000 28 H 3.077543 1.098455 0.000000 29 H 2.488208 1.100522 1.781665 0.000000 30 H 2.538403 1.098236 1.770008 1.782523 0.000000 31 H 1.763117 2.144754 2.492843 2.489916 3.069990 32 Br 7.131689 6.652321 5.938443 7.222588 7.434632 31 32 31 H 0.000000 32 Br 5.550506 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169902 0.644776 -1.812394 2 1 0 0.731409 0.229096 -2.285402 3 6 0 0.105534 2.092246 -1.382328 4 1 0 0.458611 2.685245 -2.236330 5 1 0 -0.830489 2.558576 -1.045703 6 6 0 1.144618 2.137098 -0.252795 7 6 0 0.736963 1.277650 0.960541 8 6 0 0.310863 -0.130705 0.546202 9 6 0 -0.562302 -0.229397 -0.616766 10 1 0 -0.724620 -1.274362 -0.907347 11 6 0 0.068878 -1.101639 1.680825 12 1 0 0.888897 -1.087998 2.403725 13 1 0 -0.850461 -0.815901 2.207083 14 1 0 -0.060894 -2.121455 1.309445 15 1 0 1.600227 1.190275 1.630341 16 6 0 -0.416599 1.936625 1.763745 17 1 0 -0.527501 1.471546 2.749205 18 1 0 -0.190931 2.997727 1.922149 19 1 0 -1.375750 1.845492 1.245468 20 1 0 1.308726 3.170633 0.079498 21 1 0 2.103018 1.761455 -0.629822 22 1 0 -0.973615 0.617493 -2.559114 23 1 0 -1.652730 0.149156 -0.279669 24 8 0 -3.138463 0.530652 -0.043671 25 6 0 -3.680925 -0.635139 0.433367 26 1 0 -4.545958 -0.451918 1.119937 27 6 0 -4.172506 -1.578520 -0.684739 28 1 0 -3.329872 -1.865745 -1.328225 29 1 0 -4.636520 -2.496981 -0.294521 30 1 0 -4.907039 -1.062404 -1.317359 31 1 0 -2.967959 -1.235795 1.056403 32 35 0 2.440098 -1.056781 -0.180124 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8473098 0.3750793 0.3348308 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1082.5782703583 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.997668 0.062935 0.013489 0.022688 Ang= 7.83 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14152752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 159. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2166 1212. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 175. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-12 for 1543 1492. Error on total polarization charges = 0.01157 SCF Done: E(RB3LYP) = -3040.12778227 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19766268D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262574. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.61D+02 1.55D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.70D+01 1.22D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 9.19D-01 1.21D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.76D-03 6.15D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.20D-06 2.64D-04. 54 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.41D-09 4.78D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.65D-12 1.26D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.19D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 539 with 99 vectors. Isotropic polarizability for W= 0.000000 205.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049168 -0.000356640 -0.000136678 2 1 -0.000309619 -0.000094616 0.000022930 3 6 0.000450122 0.000048200 -0.000353242 4 1 -0.000085766 -0.000018827 0.000305129 5 1 -0.000507509 0.000045865 0.000228930 6 6 0.000129997 -0.000422153 0.000180356 7 6 -0.000105245 0.000006007 -0.000028760 8 6 -0.000143774 -0.000314919 -0.000092591 9 6 0.000699613 0.001187944 0.001323765 10 1 0.000198116 -0.000016260 0.000114986 11 6 0.000185448 0.000275249 0.000428671 12 1 0.000002054 -0.000024157 0.000070819 13 1 -0.000126493 -0.000569655 -0.000366840 14 1 0.000102411 0.000038797 -0.000034396 15 1 0.000035022 -0.000030577 -0.000120261 16 6 -0.000288373 0.000996840 -0.000133954 17 1 0.000113964 0.000189364 0.000107448 18 1 -0.000023424 -0.000113555 -0.000115948 19 1 -0.000041819 -0.000305157 -0.000769444 20 1 0.000025355 0.000008528 -0.000005312 21 1 -0.000059152 -0.000252785 -0.000215954 22 1 0.000059894 -0.000207191 0.000008862 23 1 -0.000806837 -0.000010189 -0.000322990 24 8 0.001567866 0.000531024 0.000787300 25 6 -0.000396085 0.000919531 0.000583861 26 1 -0.000090767 -0.000483191 -0.000080218 27 6 -0.000116001 -0.000612973 -0.000587551 28 1 -0.000423839 -0.000131196 -0.000355183 29 1 0.000069838 0.000067687 -0.000022207 30 1 -0.000154069 -0.000159361 -0.000162603 31 1 -0.000296642 -0.000426666 -0.000684727 32 35 0.000286546 0.000235035 0.000425800 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567866 RMS 0.000405845 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006730656 RMS 0.000830727 Search for a saddle point. Step number 27 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01803 -0.00165 0.00197 0.00222 0.00320 Eigenvalues --- 0.00361 0.00386 0.00559 0.01002 0.01345 Eigenvalues --- 0.01422 0.01960 0.02568 0.03324 0.03823 Eigenvalues --- 0.04036 0.04057 0.04122 0.04326 0.04418 Eigenvalues --- 0.04483 0.04524 0.04630 0.04688 0.04769 Eigenvalues --- 0.04802 0.04917 0.05079 0.05301 0.05540 Eigenvalues --- 0.05669 0.05975 0.06226 0.06567 0.06769 Eigenvalues --- 0.07145 0.07368 0.07656 0.07887 0.08434 Eigenvalues --- 0.08864 0.09582 0.10559 0.10619 0.12132 Eigenvalues --- 0.12382 0.12478 0.12582 0.13079 0.13244 Eigenvalues --- 0.14322 0.14628 0.15171 0.16039 0.16345 Eigenvalues --- 0.16708 0.17976 0.19030 0.20371 0.21679 Eigenvalues --- 0.23858 0.24372 0.24876 0.25829 0.25972 Eigenvalues --- 0.26892 0.27499 0.27587 0.27935 0.29677 Eigenvalues --- 0.30585 0.32567 0.32692 0.32941 0.32965 Eigenvalues --- 0.33036 0.33292 0.33358 0.33446 0.33585 Eigenvalues --- 0.33670 0.33744 0.33895 0.33915 0.34042 Eigenvalues --- 0.34418 0.34618 0.34952 0.35118 0.42372 Eigenvectors required to have negative eigenvalues: R25 R16 R18 D59 R14 1 -0.64997 0.58859 0.23995 0.12267 -0.12138 D55 D68 D41 D38 D69 1 -0.08444 -0.08149 -0.07799 -0.07615 -0.07390 RFO step: Lambda0=9.479155180D-06 Lambda=-4.41823097D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.21156725 RMS(Int)= 0.01892614 Iteration 2 RMS(Cart)= 0.10750981 RMS(Int)= 0.00302944 Iteration 3 RMS(Cart)= 0.00560212 RMS(Int)= 0.00136884 Iteration 4 RMS(Cart)= 0.00001740 RMS(Int)= 0.00136883 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00136883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07774 0.00008 0.00000 -0.00031 -0.00031 2.07743 R2 2.90059 -0.00012 0.00000 -0.00401 -0.00413 2.89645 R3 2.89547 -0.00005 0.00000 -0.00248 -0.00154 2.89392 R4 2.07379 0.00017 0.00000 -0.00046 -0.00046 2.07333 R5 2.07494 0.00013 0.00000 0.00072 0.00072 2.07566 R6 2.07605 -0.00032 0.00000 -0.00146 -0.00145 2.07460 R7 2.90155 -0.00018 0.00000 0.00032 -0.00040 2.90115 R8 2.91350 0.00077 0.00000 0.00287 0.00188 2.91538 R9 2.07487 0.00002 0.00000 0.00028 0.00028 2.07515 R10 2.07163 -0.00023 0.00000 0.00129 0.00129 2.07293 R11 2.88869 -0.00006 0.00000 -0.00182 -0.00167 2.88702 R12 2.07138 -0.00007 0.00000 -0.00100 -0.00100 2.07038 R13 2.93370 0.00084 0.00000 0.00450 0.00450 2.93820 R14 2.75450 -0.00022 0.00000 0.00108 0.00188 2.75638 R15 2.85882 -0.00034 0.00000 0.00217 0.00217 2.86099 R16 4.59744 0.00041 0.00000 -0.01555 -0.01555 4.58189 R17 2.07245 -0.00017 0.00000 0.00012 0.00012 2.07257 R18 2.27237 0.00086 0.00000 0.00070 0.00070 2.27307 R19 2.06595 0.00001 0.00000 -0.00022 -0.00022 2.06572 R20 2.07335 0.00035 0.00000 0.00118 0.00118 2.07453 R21 2.06559 -0.00012 0.00000 0.00036 0.00036 2.06595 R22 2.06986 0.00007 0.00000 0.00176 0.00176 2.07162 R23 2.07178 -0.00000 0.00000 0.00144 0.00144 2.07322 R24 2.06740 0.00066 0.00000 0.00576 0.00576 2.07317 R25 2.93281 0.00062 0.00000 -0.00890 -0.00891 2.92391 R26 2.59168 0.00140 0.00000 0.00469 0.00469 2.59637 R27 2.11551 -0.00001 0.00000 -0.00094 -0.00094 2.11456 R28 2.91642 0.00077 0.00000 -0.00150 -0.00150 2.91492 R29 2.11892 -0.00058 0.00000 0.00233 0.00233 2.12125 R30 2.07578 -0.00030 0.00000 -0.00085 -0.00085 2.07493 R31 2.07969 -0.00002 0.00000 0.00006 0.00006 2.07975 R32 2.07537 0.00017 0.00000 -0.00042 -0.00042 2.07494 A1 1.90706 0.00052 0.00000 0.02464 0.02413 1.93119 A2 1.90704 -0.00014 0.00000 0.01538 0.01571 1.92275 A3 1.87364 -0.00016 0.00000 0.00032 0.00051 1.87415 A4 1.94480 -0.00055 0.00000 -0.03354 -0.03229 1.91251 A5 1.92359 -0.00009 0.00000 -0.00621 -0.00663 1.91696 A6 1.90628 0.00043 0.00000 0.00089 -0.00045 1.90583 A7 1.92738 -0.00021 0.00000 0.00708 0.00763 1.93502 A8 1.91055 -0.00023 0.00000 -0.03161 -0.03148 1.87907 A9 1.93382 0.00031 0.00000 0.00086 -0.00012 1.93370 A10 1.85777 0.00022 0.00000 0.01667 0.01655 1.87432 A11 1.91641 0.00006 0.00000 -0.00117 -0.00140 1.91501 A12 1.91642 -0.00015 0.00000 0.00864 0.00917 1.92559 A13 1.96462 0.00008 0.00000 0.00863 0.00831 1.97292 A14 1.92974 0.00001 0.00000 0.00114 0.00133 1.93107 A15 1.90564 -0.00021 0.00000 -0.00552 -0.00554 1.90010 A16 1.90295 -0.00008 0.00000 -0.00172 -0.00144 1.90151 A17 1.88683 0.00016 0.00000 -0.00122 -0.00132 1.88552 A18 1.87126 0.00005 0.00000 -0.00186 -0.00191 1.86935 A19 1.95409 -0.00022 0.00000 -0.00283 -0.00293 1.95116 A20 1.89346 0.00003 0.00000 -0.00389 -0.00401 1.88945 A21 1.94660 0.00062 0.00000 0.01174 0.01196 1.95856 A22 1.88780 0.00019 0.00000 0.00122 0.00131 1.88911 A23 1.90095 -0.00024 0.00000 -0.00317 -0.00327 1.89768 A24 1.87852 -0.00040 0.00000 -0.00337 -0.00338 1.87513 A25 2.03266 -0.00030 0.00000 -0.00414 -0.00299 2.02967 A26 2.01817 -0.00013 0.00000 0.00427 0.00358 2.02175 A27 1.75958 -0.00000 0.00000 -0.00305 -0.00306 1.75652 A28 2.04780 0.00030 0.00000 -0.00357 -0.00417 2.04363 A29 1.83413 0.00019 0.00000 0.00936 0.00936 1.84349 A30 1.69068 0.00003 0.00000 -0.00066 -0.00050 1.69018 A31 2.01589 0.00078 0.00000 0.00173 -0.00217 2.01372 A32 1.95494 -0.00043 0.00000 0.01488 0.01929 1.97423 A33 1.84562 -0.00082 0.00000 -0.07945 -0.07940 1.76622 A34 1.94397 -0.00009 0.00000 0.00565 0.00427 1.94825 A35 1.87364 -0.00028 0.00000 -0.01800 -0.02002 1.85362 A36 1.81319 0.00080 0.00000 0.07661 0.07707 1.89026 A37 1.94759 0.00006 0.00000 0.00045 0.00044 1.94804 A38 1.90353 -0.00054 0.00000 0.00027 0.00027 1.90380 A39 1.94224 0.00009 0.00000 -0.00282 -0.00282 1.93942 A40 1.88398 0.00037 0.00000 0.00047 0.00047 1.88444 A41 1.90218 -0.00002 0.00000 -0.00285 -0.00285 1.89933 A42 1.88228 0.00005 0.00000 0.00476 0.00476 1.88703 A43 1.93959 -0.00029 0.00000 -0.01055 -0.01058 1.92900 A44 1.90989 0.00001 0.00000 -0.00379 -0.00383 1.90607 A45 1.95088 0.00077 0.00000 0.00250 0.00251 1.95338 A46 1.87738 -0.00001 0.00000 -0.00406 -0.00414 1.87325 A47 1.87767 -0.00016 0.00000 0.00553 0.00554 1.88321 A48 1.90661 -0.00036 0.00000 0.01057 0.01057 1.91718 A49 1.79527 0.00650 0.00000 0.04310 0.04310 1.83837 A50 1.96042 -0.00048 0.00000 -0.00416 -0.00416 1.95625 A51 1.97533 0.00124 0.00000 0.00330 0.00328 1.97861 A52 1.97918 0.00018 0.00000 0.00292 0.00289 1.98206 A53 1.87365 -0.00140 0.00000 -0.00694 -0.00694 1.86671 A54 1.81134 0.00016 0.00000 -0.00122 -0.00121 1.81013 A55 1.85213 0.00015 0.00000 0.00573 0.00570 1.85784 A56 1.91761 0.00073 0.00000 0.00733 0.00732 1.92494 A57 1.96878 -0.00038 0.00000 -0.00681 -0.00682 1.96197 A58 1.92101 0.00014 0.00000 -0.00091 -0.00093 1.92008 A59 1.88907 -0.00024 0.00000 -0.00292 -0.00291 1.88616 A60 1.87392 -0.00022 0.00000 0.00401 0.00399 1.87791 A61 1.89068 -0.00004 0.00000 -0.00030 -0.00032 1.89036 A62 3.18298 -0.00673 0.00000 -0.25767 -0.25820 2.92477 A63 2.99223 0.00237 0.00000 0.03261 0.03434 3.02657 D1 0.95743 0.00001 0.00000 0.03150 0.03146 0.98889 D2 2.99727 0.00002 0.00000 0.03707 0.03714 3.03440 D3 -1.16987 -0.00013 0.00000 0.02759 0.02811 -1.14176 D4 3.06650 -0.00017 0.00000 0.04562 0.04595 3.11245 D5 -1.17685 -0.00016 0.00000 0.05120 0.05162 -1.12523 D6 0.93920 -0.00031 0.00000 0.04172 0.04259 0.98179 D7 -1.09741 -0.00006 0.00000 0.01999 0.02022 -1.07720 D8 0.94242 -0.00005 0.00000 0.02556 0.02589 0.96831 D9 3.05847 -0.00020 0.00000 0.01608 0.01686 3.07533 D10 1.25542 0.00021 0.00000 -0.04393 -0.04389 1.21153 D11 -0.99501 0.00004 0.00000 -0.06757 -0.06658 -1.06159 D12 -2.95881 -0.00025 0.00000 -0.12077 -0.12095 -3.07975 D13 -0.85366 0.00001 0.00000 -0.06348 -0.06342 -0.91708 D14 -3.10409 -0.00017 0.00000 -0.08712 -0.08612 3.09297 D15 1.21530 -0.00046 0.00000 -0.14032 -0.14048 1.07481 D16 -2.98297 0.00019 0.00000 -0.03426 -0.03444 -3.01742 D17 1.04978 0.00001 0.00000 -0.05789 -0.05714 0.99264 D18 -0.91402 -0.00027 0.00000 -0.11110 -0.11150 -1.02552 D19 -0.96875 -0.00004 0.00000 -0.00552 -0.00512 -0.97387 D20 -3.10175 0.00001 0.00000 -0.01021 -0.01014 -3.11189 D21 1.12673 0.00007 0.00000 -0.00527 -0.00524 1.12149 D22 -3.10247 -0.00002 0.00000 -0.01422 -0.01371 -3.11618 D23 1.04772 0.00003 0.00000 -0.01891 -0.01873 1.02899 D24 -1.00699 0.00009 0.00000 -0.01397 -0.01384 -1.02083 D25 1.14383 -0.00023 0.00000 -0.03881 -0.03850 1.10533 D26 -0.98916 -0.00019 0.00000 -0.04350 -0.04352 -1.03268 D27 -3.04387 -0.00013 0.00000 -0.03855 -0.03863 -3.08250 D28 0.86050 -0.00007 0.00000 -0.03506 -0.03535 0.82514 D29 2.94248 0.00005 0.00000 -0.03781 -0.03809 2.90439 D30 -1.27466 -0.00006 0.00000 -0.03743 -0.03769 -1.31235 D31 3.00855 -0.00006 0.00000 -0.02895 -0.02898 2.97956 D32 -1.19265 0.00006 0.00000 -0.03170 -0.03172 -1.22437 D33 0.87339 -0.00005 0.00000 -0.03132 -0.03132 0.84207 D34 -1.24581 0.00003 0.00000 -0.03274 -0.03273 -1.27854 D35 0.83618 0.00015 0.00000 -0.03549 -0.03547 0.80071 D36 2.90222 0.00005 0.00000 -0.03511 -0.03507 2.86715 D37 -0.76591 0.00016 0.00000 0.02070 0.02018 -0.74573 D38 3.00627 0.00025 0.00000 0.02715 0.02705 3.03332 D39 1.20675 0.00025 0.00000 0.02823 0.02818 1.23493 D40 -2.85122 0.00013 0.00000 0.02643 0.02604 -2.82518 D41 0.92095 0.00022 0.00000 0.03288 0.03291 0.95387 D42 -0.87856 0.00023 0.00000 0.03396 0.03404 -0.84452 D43 1.39507 0.00062 0.00000 0.03148 0.03110 1.42617 D44 -1.11593 0.00072 0.00000 0.03793 0.03797 -1.07796 D45 -2.91545 0.00072 0.00000 0.03901 0.03910 -2.87635 D46 -2.88475 0.00012 0.00000 0.03867 0.03865 -2.84611 D47 -0.81397 -0.00006 0.00000 0.02480 0.02482 -0.78915 D48 1.30041 -0.00000 0.00000 0.03718 0.03718 1.33758 D49 1.23301 0.00015 0.00000 0.03653 0.03655 1.26956 D50 -2.97939 -0.00003 0.00000 0.02266 0.02272 -2.95667 D51 -0.86501 0.00002 0.00000 0.03504 0.03508 -0.82994 D52 -0.80979 0.00027 0.00000 0.03862 0.03856 -0.77122 D53 1.26100 0.00008 0.00000 0.02475 0.02473 1.28573 D54 -2.90781 0.00014 0.00000 0.03713 0.03710 -2.87072 D55 0.77478 0.00028 0.00000 0.03941 0.03907 0.81385 D56 3.03058 0.00029 0.00000 0.06744 0.06888 3.09946 D57 -1.27858 0.00104 0.00000 0.15121 0.15158 -1.12700 D58 -3.00830 0.00002 0.00000 0.03572 0.03497 -2.97333 D59 -0.75250 0.00003 0.00000 0.06375 0.06477 -0.68772 D60 1.22152 0.00078 0.00000 0.14753 0.14748 1.36900 D61 -1.15499 0.00031 0.00000 0.03916 0.03830 -1.11669 D62 1.10081 0.00031 0.00000 0.06719 0.06811 1.16892 D63 3.07483 0.00106 0.00000 0.15096 0.15082 -3.05754 D64 -0.84093 -0.00003 0.00000 0.00818 0.00829 -0.83264 D65 1.23887 0.00012 0.00000 0.00920 0.00931 1.24818 D66 -2.96991 -0.00011 0.00000 0.01353 0.01364 -2.95627 D67 2.93689 0.00029 0.00000 0.01486 0.01475 2.95164 D68 -1.26650 0.00044 0.00000 0.01589 0.01577 -1.25073 D69 0.80791 0.00021 0.00000 0.02021 0.02010 0.82800 D70 1.00062 -0.00005 0.00000 0.00545 0.00546 1.00608 D71 3.08042 0.00010 0.00000 0.00648 0.00648 3.08690 D72 -1.12836 -0.00014 0.00000 0.01080 0.01080 -1.11755 D73 2.58806 0.00025 0.00000 0.20137 0.18789 2.77594 D74 -1.50285 -0.00189 0.00000 0.05710 0.06309 -1.43976 D75 0.56243 0.00002 0.00000 0.16880 0.17630 0.73873 D76 2.63521 -0.00049 0.00000 0.10072 0.10071 2.73593 D77 -1.52268 -0.00177 0.00000 0.09086 0.09086 -1.43182 D78 0.58836 -0.00048 0.00000 0.10319 0.10320 0.69156 D79 1.06524 0.00075 0.00000 0.01583 0.01584 1.08108 D80 -3.10859 0.00071 0.00000 0.01269 0.01269 -3.09591 D81 -0.99477 0.00049 0.00000 0.00702 0.00703 -0.98774 D82 -3.04469 -0.00005 0.00000 0.00762 0.00764 -3.03706 D83 -0.93534 -0.00010 0.00000 0.00449 0.00448 -0.93086 D84 1.17848 -0.00031 0.00000 -0.00118 -0.00117 1.17731 D85 -1.11622 -0.00040 0.00000 0.00581 0.00581 -1.11041 D86 0.99314 -0.00045 0.00000 0.00268 0.00266 0.99579 D87 3.10696 -0.00066 0.00000 -0.00299 -0.00300 3.10396 Item Value Threshold Converged? Maximum Force 0.006731 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 1.330926 0.001800 NO RMS Displacement 0.309478 0.001200 NO Predicted change in Energy=-2.745628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022244 -0.034328 0.060189 2 1 0 0.012114 0.053016 1.155997 3 6 0 1.458603 0.013561 -0.472598 4 1 0 2.072771 -0.772664 -0.013126 5 1 0 1.420715 -0.187925 -1.551116 6 6 0 2.092340 1.386709 -0.208511 7 6 0 1.269495 2.553818 -0.792353 8 6 0 -0.213765 2.430129 -0.447905 9 6 0 -0.795847 1.098029 -0.567245 10 1 0 -1.849241 1.088386 -0.262051 11 6 0 -1.084458 3.601576 -0.850046 12 1 0 -0.641023 4.554590 -0.549927 13 1 0 -1.194819 3.608381 -1.942257 14 1 0 -2.081196 3.521570 -0.408096 15 1 0 1.644980 3.488182 -0.360723 16 6 0 1.416116 2.661883 -2.336475 17 1 0 1.082801 3.645917 -2.686262 18 1 0 2.474598 2.560366 -2.606546 19 1 0 0.823838 1.900084 -2.858431 20 1 0 3.110449 1.428373 -0.617882 21 1 0 2.173828 1.537324 0.874986 22 1 0 -0.437986 -0.996739 -0.196159 23 1 0 -0.737802 0.809596 -1.733564 24 8 0 -0.436248 0.164869 -3.107397 25 6 0 -1.400065 0.652112 -3.956727 26 1 0 -1.076556 0.612439 -5.027185 27 6 0 -2.739005 -0.108013 -3.863004 28 1 0 -3.161261 -0.012500 -2.853946 29 1 0 -3.484428 0.264907 -4.581681 30 1 0 -2.578550 -1.176977 -4.055878 31 1 0 -1.637929 1.736493 -3.790644 32 35 0 -0.163172 2.910189 1.928190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099330 0.000000 3 C 1.532737 2.178579 0.000000 4 H 2.180636 2.508964 1.098392 0.000000 5 H 2.139070 3.061156 1.097832 1.769890 0.000000 6 C 2.525241 2.822757 1.535220 2.168282 2.175579 7 C 2.996825 3.410437 2.567277 3.509690 2.848815 8 C 2.527333 2.876489 2.938916 3.959187 3.277623 9 C 1.531398 2.171271 2.503512 3.469223 2.744965 10 H 2.206078 2.558807 3.484453 4.348292 3.739422 11 C 3.908083 4.221251 4.414010 5.459167 4.596489 12 H 4.676572 4.858079 5.003534 6.002704 5.267314 13 H 4.331323 4.867904 4.703539 5.795881 4.626657 14 H 4.157903 4.342718 4.984021 5.987644 5.227832 15 H 3.901092 4.094759 3.481415 4.296351 3.870543 16 C 3.867355 4.579822 3.238743 4.198244 2.956048 17 H 4.712959 5.368265 4.270310 5.258284 4.012616 18 H 4.456227 5.148530 3.474507 4.242214 3.126933 19 H 3.592053 4.492904 3.107104 4.098679 2.534781 20 H 3.483717 3.825955 2.179770 2.507403 2.517647 21 H 2.786269 2.637260 2.156243 2.476893 3.070771 22 H 1.097160 1.770001 2.166604 2.527372 2.438209 23 H 2.123070 3.079667 2.654788 3.655512 2.384855 24 O 3.206790 4.288365 3.248926 4.092512 2.448425 25 C 4.316223 5.337894 4.551800 5.444498 3.801240 26 H 5.244716 6.303166 5.246899 6.080918 4.354309 27 C 4.798059 5.725815 5.397179 6.198105 4.759672 28 H 4.315943 5.114123 5.197561 6.003599 4.766828 29 H 5.825225 6.722474 6.432829 7.268473 5.783581 30 H 5.001178 5.948787 5.527737 6.175929 4.821429 31 H 4.552022 5.479599 4.854528 5.859591 4.251374 32 Br 3.491989 2.964868 4.096876 4.725627 4.920629 6 7 8 9 10 6 C 0.000000 7 C 1.542753 0.000000 8 C 2.542470 1.527744 0.000000 9 C 2.924662 2.536855 1.458613 0.000000 10 H 3.953217 3.486434 2.123582 1.096757 0.000000 11 C 3.925461 2.577250 1.513972 2.535946 2.691980 12 H 4.198012 2.777037 2.169398 3.460069 3.682015 13 H 4.329794 2.916715 2.140989 2.889931 3.098666 14 H 4.692106 3.508750 2.163360 2.747908 2.448574 15 H 2.153947 1.095596 2.140563 3.422444 4.240087 16 C 2.571299 1.554828 2.505378 3.235521 4.176325 17 H 3.501777 2.194181 2.858228 3.809368 4.584172 18 H 2.697066 2.177984 3.450216 4.122256 5.134099 19 H 2.982403 2.212388 2.677350 2.918254 3.813843 20 H 1.098120 2.164758 3.476032 3.920566 4.984047 21 H 1.096946 2.151998 2.871888 3.330462 4.204698 22 H 3.476137 3.984645 3.443411 2.157272 2.518676 23 H 3.266274 2.820892 2.133931 1.202856 1.865039 24 O 4.036111 3.738458 3.500543 2.729922 3.308388 25 C 5.175485 4.555908 4.108587 3.471673 3.747362 26 H 5.819022 5.216006 5.001821 4.495071 4.850781 27 C 6.239503 5.708092 4.947919 4.011537 3.897424 28 H 6.046192 5.519760 4.521416 3.472386 3.106649 29 H 7.175193 6.495992 5.698555 4.902883 4.691605 30 H 6.572057 6.275100 5.623246 4.530369 4.478491 31 H 5.183525 4.255689 3.699092 3.392203 3.593837 32 Br 3.460321 3.095301 2.424633 3.148237 3.310430 11 12 13 14 15 11 C 0.000000 12 H 1.093133 0.000000 13 H 1.097794 1.772170 0.000000 14 H 1.093255 1.778017 1.773936 0.000000 15 H 2.775271 2.529592 3.252716 3.726627 0.000000 16 C 3.057019 3.317516 2.805040 4.085205 2.153775 17 H 2.840892 2.891571 2.396353 3.900818 2.397720 18 H 4.103205 4.232459 3.873531 5.149015 2.567651 19 H 3.251197 3.810697 2.798684 4.131898 3.071625 20 H 4.730111 4.883788 5.004172 5.601665 2.540973 21 H 4.225316 4.365507 4.855298 4.867110 2.369072 22 H 4.689349 5.566294 4.982849 4.812501 4.947762 23 H 2.948886 3.928784 2.843522 3.303994 3.838902 24 O 4.162544 5.084510 3.713591 4.610805 4.787499 25 C 4.295395 5.235624 3.583258 4.614164 5.499713 26 H 5.136487 5.981311 4.301911 5.550525 6.119848 27 C 5.057321 6.092444 4.459300 5.054006 6.664677 28 H 4.624962 5.702492 4.220053 4.431520 6.447550 29 H 5.551425 6.537689 4.836081 5.476653 7.383551 30 H 5.945103 6.992608 5.411262 5.969088 7.297677 31 H 3.525903 4.408826 2.667742 3.850275 5.060660 32 Br 3.007553 3.012218 4.065972 3.083964 2.973653 16 17 18 19 20 16 C 0.000000 17 H 1.096254 0.000000 18 H 1.097100 1.766883 0.000000 19 H 1.097073 1.773313 1.795669 0.000000 20 H 2.710326 3.647883 2.374973 3.235916 0.000000 21 H 3.486006 4.280069 3.641173 3.986536 1.765725 22 H 4.626464 5.483399 5.190965 4.131764 4.318612 23 H 2.904107 3.502420 3.761225 2.212060 4.054216 24 O 3.203226 3.821330 3.802931 2.158882 4.513666 25 C 3.820376 4.091646 4.525200 2.776586 5.665262 26 H 4.201614 4.398265 4.718540 3.158009 6.135040 27 C 5.221843 5.484789 5.990041 4.211350 6.863483 28 H 5.326583 5.605729 6.200303 4.420296 6.812521 29 H 5.899303 5.990277 6.684331 4.919812 7.781886 30 H 5.800910 6.208192 6.450009 4.741142 7.139494 31 H 3.506872 3.502561 4.358181 2.637439 5.719130 32 Br 4.554468 4.836002 5.257760 4.990616 4.403959 21 22 23 24 25 21 H 0.000000 22 H 3.793468 0.000000 23 H 3.976394 2.390889 0.000000 24 O 4.955351 3.134429 1.547264 0.000000 25 C 6.074682 4.217367 2.325048 1.373940 0.000000 26 H 6.801179 5.131866 3.316861 2.072655 1.118979 27 C 7.020798 4.419307 3.062896 2.438871 1.542509 28 H 6.691043 3.930495 2.793609 2.742516 2.181662 29 H 7.963047 5.486835 3.994047 3.387465 2.210218 30 H 7.366542 4.417231 3.567628 2.699930 2.178125 31 H 6.028040 4.672338 2.429187 2.093052 1.122517 32 Br 2.907846 4.455611 4.260415 5.741820 6.423478 26 27 28 29 30 26 H 0.000000 27 C 2.153626 0.000000 28 H 3.075632 1.098008 0.000000 29 H 2.473277 1.100555 1.779455 0.000000 30 H 2.530106 1.098012 1.772061 1.782165 0.000000 31 H 1.762858 2.149373 2.501383 2.490153 3.073015 32 Br 7.381814 7.020141 6.356058 7.772173 7.638589 31 32 31 H 0.000000 32 Br 6.021424 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158871 0.703543 -1.769193 2 1 0 0.832596 0.565981 -2.223722 3 6 0 -0.252461 2.069047 -1.079320 4 1 0 -0.031568 2.880396 -1.785991 5 1 0 -1.288608 2.201222 -0.741442 6 6 0 0.711157 2.144226 0.113446 7 6 0 0.490804 1.013747 1.139872 8 6 0 0.376500 -0.351616 0.464062 9 6 0 -0.430761 -0.406241 -0.749568 10 1 0 -0.426125 -1.409208 -1.193313 11 6 0 0.304975 -1.544206 1.393968 12 1 0 1.076695 -1.499017 2.166850 13 1 0 -0.673234 -1.552635 1.892153 14 1 0 0.413332 -2.481449 0.841663 15 1 0 1.352917 0.990789 1.815567 16 6 0 -0.776629 1.248042 2.009475 17 1 0 -0.749720 0.617433 2.905790 18 1 0 -0.796113 2.292357 2.345118 19 1 0 -1.698108 1.015757 1.461306 20 1 0 0.620356 3.112158 0.624061 21 1 0 1.740922 2.070327 -0.257246 22 1 0 -0.900423 0.642225 -2.575481 23 1 0 -1.556702 -0.146032 -0.415783 24 8 0 -2.954210 0.486261 -0.212796 25 6 0 -3.727050 -0.508856 0.335081 26 1 0 -4.599593 -0.099200 0.903380 27 6 0 -4.292825 -1.490427 -0.711701 28 1 0 -3.474596 -2.006419 -1.231195 29 1 0 -4.946176 -2.253192 -0.261652 30 1 0 -4.871809 -0.942188 -1.466579 31 1 0 -3.183933 -1.132209 1.094357 32 35 0 2.666415 -0.686307 -0.259206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9761889 0.3543796 0.3331459 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1087.9843099727 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.38D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.996220 -0.077804 0.005025 -0.038300 Ang= -9.97 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= 14126700. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 157. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1509 723. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 157. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1657 353. Error on total polarization charges = 0.01177 SCF Done: E(RB3LYP) = -3040.12678065 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19767459D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262553. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.44D+02 1.47D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.40D+01 1.10D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.62D-01 1.11D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.65D-03 5.36D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.31D-06 2.08D-04. 53 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.42D-09 4.06D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.52D-12 1.06D-07. 1 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.02D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 537 with 99 vectors. Isotropic polarizability for W= 0.000000 203.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000435361 -0.001130685 0.000162367 2 1 0.000090260 0.000563394 0.000098084 3 6 0.001402355 -0.000967084 -0.001112368 4 1 0.000002383 -0.000054430 0.000617384 5 1 0.000960450 0.000394191 0.001437109 6 6 0.000252097 -0.000350455 0.000297244 7 6 -0.000078853 -0.000181730 -0.000485760 8 6 -0.000490111 0.000321710 0.000127251 9 6 0.000873647 0.001708679 0.000907767 10 1 0.000255501 -0.000733179 -0.000529327 11 6 0.000123058 -0.000042214 0.000432920 12 1 0.000051083 0.000012582 -0.000209963 13 1 -0.000438146 -0.000539037 -0.000107091 14 1 0.000072729 0.000102231 -0.000299406 15 1 -0.000131259 0.000210950 0.000304166 16 6 -0.001110489 0.003992278 -0.000249076 17 1 0.000667166 0.000718238 0.000383618 18 1 -0.000272458 -0.000534673 -0.000319099 19 1 0.003236500 -0.003278569 0.001831191 20 1 0.000066584 -0.000002811 -0.000086938 21 1 0.000115550 0.000188607 -0.000262350 22 1 -0.000359185 -0.000058121 -0.000171596 23 1 -0.000292401 0.000617707 0.001424091 24 8 -0.003950613 0.000780059 -0.003437160 25 6 -0.000478059 -0.000428655 -0.000713507 26 1 0.000008650 -0.000203656 -0.000013258 27 6 -0.000262986 -0.000041693 -0.000615926 28 1 -0.000065328 -0.000287417 -0.000031695 29 1 -0.000067462 -0.000147319 0.000102938 30 1 -0.000154142 -0.000069055 0.000061652 31 1 0.000390399 -0.000604216 -0.000103156 32 35 0.000018441 0.000044373 0.000559895 ------------------------------------------------------------------- Cartesian Forces: Max 0.003992278 RMS 0.000986430 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010533372 RMS 0.001503502 Search for a saddle point. Step number 28 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01756 0.00154 0.00238 0.00291 0.00360 Eigenvalues --- 0.00403 0.00520 0.00594 0.01080 0.01367 Eigenvalues --- 0.01750 0.02030 0.02964 0.03830 0.03868 Eigenvalues --- 0.03975 0.04072 0.04115 0.04332 0.04440 Eigenvalues --- 0.04514 0.04529 0.04666 0.04720 0.04788 Eigenvalues --- 0.04859 0.05031 0.05151 0.05437 0.05632 Eigenvalues --- 0.05865 0.06140 0.06312 0.06396 0.06612 Eigenvalues --- 0.07130 0.07188 0.07452 0.07775 0.08033 Eigenvalues --- 0.09240 0.10083 0.10582 0.10879 0.12133 Eigenvalues --- 0.12184 0.12302 0.12585 0.13014 0.13911 Eigenvalues --- 0.14373 0.14711 0.15253 0.16351 0.16522 Eigenvalues --- 0.17369 0.17990 0.19137 0.20972 0.23647 Eigenvalues --- 0.24331 0.24779 0.25795 0.25894 0.26495 Eigenvalues --- 0.26613 0.27497 0.27798 0.28135 0.30181 Eigenvalues --- 0.30624 0.32596 0.32762 0.32931 0.32955 Eigenvalues --- 0.33221 0.33259 0.33302 0.33341 0.33411 Eigenvalues --- 0.33589 0.33614 0.33694 0.33803 0.34077 Eigenvalues --- 0.34143 0.34432 0.35018 0.35762 0.41756 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 -0.64408 0.58862 0.24581 -0.12196 0.11756 D60 D55 D68 D41 D38 1 0.08985 -0.08925 -0.07758 -0.07654 -0.07593 RFO step: Lambda0=1.718951709D-05 Lambda=-3.67377707D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12927853 RMS(Int)= 0.00535170 Iteration 2 RMS(Cart)= 0.00945897 RMS(Int)= 0.00024497 Iteration 3 RMS(Cart)= 0.00010039 RMS(Int)= 0.00024101 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07743 0.00014 0.00000 0.00071 0.00071 2.07814 R2 2.89645 0.00177 0.00000 0.00285 0.00281 2.89926 R3 2.89392 0.00193 0.00000 -0.00051 -0.00045 2.89348 R4 2.07333 0.00024 0.00000 0.00083 0.00083 2.07416 R5 2.07566 0.00030 0.00000 -0.00024 -0.00024 2.07542 R6 2.07460 -0.00158 0.00000 -0.00074 -0.00074 2.07386 R7 2.90115 0.00094 0.00000 0.00210 0.00214 2.90329 R8 2.91538 0.00093 0.00000 0.00202 0.00196 2.91734 R9 2.07515 0.00009 0.00000 -0.00018 -0.00018 2.07496 R10 2.07293 -0.00022 0.00000 -0.00109 -0.00109 2.07184 R11 2.88702 0.00217 0.00000 0.00182 0.00185 2.88886 R12 2.07038 0.00025 0.00000 0.00056 0.00056 2.07093 R13 2.93820 -0.00134 0.00000 -0.00280 -0.00280 2.93539 R14 2.75638 0.00064 0.00000 -0.00851 -0.00853 2.74785 R15 2.86099 -0.00020 0.00000 -0.00347 -0.00347 2.85752 R16 4.58189 0.00056 0.00000 0.04283 0.04283 4.62472 R17 2.07257 -0.00038 0.00000 -0.00090 -0.00090 2.07167 R18 2.27307 0.00313 0.00000 0.00613 0.00614 2.27921 R19 2.06572 -0.00003 0.00000 -0.00020 -0.00020 2.06552 R20 2.07453 0.00015 0.00000 0.00072 0.00072 2.07525 R21 2.06595 -0.00020 0.00000 -0.00051 -0.00051 2.06544 R22 2.07162 0.00032 0.00000 -0.00024 -0.00024 2.07138 R23 2.07322 -0.00013 0.00000 -0.00007 -0.00007 2.07315 R24 2.07317 -0.00034 0.00000 0.00423 0.00423 2.07739 R25 2.92391 0.00379 0.00000 0.00490 0.00489 2.92880 R26 2.59637 0.00062 0.00000 0.00021 0.00021 2.59658 R27 2.11456 0.00003 0.00000 -0.00014 -0.00014 2.11442 R28 2.91492 0.00070 0.00000 0.00390 0.00390 2.91882 R29 2.12125 -0.00068 0.00000 -0.00373 -0.00373 2.11752 R30 2.07493 -0.00003 0.00000 0.00008 0.00008 2.07501 R31 2.07975 -0.00007 0.00000 -0.00039 -0.00039 2.07936 R32 2.07494 0.00003 0.00000 -0.00081 -0.00081 2.07413 A1 1.93119 -0.00178 0.00000 -0.01401 -0.01406 1.91713 A2 1.92275 -0.00081 0.00000 -0.01307 -0.01296 1.90979 A3 1.87415 0.00059 0.00000 0.00023 0.00027 1.87443 A4 1.91251 0.00265 0.00000 0.01569 0.01566 1.92817 A5 1.91696 0.00042 0.00000 0.00866 0.00863 1.92559 A6 1.90583 -0.00113 0.00000 0.00235 0.00207 1.90790 A7 1.93502 0.00038 0.00000 -0.00411 -0.00402 1.93099 A8 1.87907 0.00088 0.00000 0.01697 0.01700 1.89608 A9 1.93370 -0.00180 0.00000 -0.00298 -0.00319 1.93051 A10 1.87432 -0.00032 0.00000 -0.00849 -0.00851 1.86581 A11 1.91501 0.00024 0.00000 -0.00009 -0.00012 1.91489 A12 1.92559 0.00069 0.00000 -0.00121 -0.00112 1.92447 A13 1.97292 0.00104 0.00000 -0.00219 -0.00223 1.97070 A14 1.93107 0.00001 0.00000 -0.00075 -0.00074 1.93033 A15 1.90010 -0.00049 0.00000 0.00056 0.00057 1.90067 A16 1.90151 -0.00014 0.00000 0.00045 0.00048 1.90199 A17 1.88552 -0.00062 0.00000 0.00080 0.00079 1.88631 A18 1.86935 0.00013 0.00000 0.00135 0.00134 1.87070 A19 1.95116 -0.00110 0.00000 0.00114 0.00116 1.95232 A20 1.88945 0.00079 0.00000 0.00380 0.00385 1.89330 A21 1.95856 -0.00154 0.00000 -0.01161 -0.01164 1.94692 A22 1.88911 -0.00107 0.00000 -0.00662 -0.00664 1.88247 A23 1.89768 0.00325 0.00000 0.00828 0.00828 1.90596 A24 1.87513 -0.00033 0.00000 0.00518 0.00519 1.88033 A25 2.02967 0.00194 0.00000 0.00477 0.00467 2.03434 A26 2.02175 0.00106 0.00000 0.00431 0.00429 2.02604 A27 1.75652 -0.00182 0.00000 -0.00812 -0.00803 1.74849 A28 2.04363 -0.00256 0.00000 -0.00378 -0.00372 2.03991 A29 1.84349 0.00030 0.00000 -0.00159 -0.00159 1.84190 A30 1.69018 0.00080 0.00000 0.00133 0.00131 1.69150 A31 2.01372 -0.00276 0.00000 0.00561 0.00527 2.01899 A32 1.97423 -0.00010 0.00000 -0.01022 -0.00930 1.96493 A33 1.76622 0.00328 0.00000 0.04462 0.04492 1.81114 A34 1.94825 0.00162 0.00000 0.00787 0.00724 1.95549 A35 1.85362 0.00168 0.00000 -0.00994 -0.01061 1.84301 A36 1.89026 -0.00364 0.00000 -0.03912 -0.03908 1.85118 A37 1.94804 0.00018 0.00000 0.00434 0.00433 1.95237 A38 1.90380 -0.00042 0.00000 -0.00679 -0.00679 1.89700 A39 1.93942 0.00029 0.00000 0.00139 0.00137 1.94079 A40 1.88444 0.00021 0.00000 0.00363 0.00364 1.88808 A41 1.89933 -0.00005 0.00000 0.00254 0.00253 1.90186 A42 1.88703 -0.00023 0.00000 -0.00534 -0.00535 1.88168 A43 1.92900 0.00054 0.00000 0.00773 0.00774 1.93674 A44 1.90607 0.00024 0.00000 -0.00230 -0.00234 1.90373 A45 1.95338 -0.00256 0.00000 -0.00936 -0.00939 1.94400 A46 1.87325 -0.00009 0.00000 0.00115 0.00114 1.87439 A47 1.88321 0.00263 0.00000 0.00787 0.00789 1.89110 A48 1.91718 -0.00065 0.00000 -0.00461 -0.00467 1.91250 A49 1.83837 0.00491 0.00000 0.01968 0.01968 1.85805 A50 1.95625 -0.00016 0.00000 -0.00246 -0.00246 1.95379 A51 1.97861 0.00053 0.00000 0.00115 0.00115 1.97976 A52 1.98206 -0.00034 0.00000 0.00147 0.00147 1.98353 A53 1.86671 -0.00051 0.00000 -0.00347 -0.00347 1.86323 A54 1.81013 0.00007 0.00000 0.00328 0.00328 1.81341 A55 1.85784 0.00038 0.00000 0.00002 0.00002 1.85786 A56 1.92494 0.00024 0.00000 0.00457 0.00456 1.92950 A57 1.96197 0.00019 0.00000 -0.00046 -0.00046 1.96151 A58 1.92008 0.00012 0.00000 0.00113 0.00113 1.92122 A59 1.88616 -0.00015 0.00000 -0.00036 -0.00037 1.88580 A60 1.87791 -0.00026 0.00000 -0.00209 -0.00210 1.87581 A61 1.89036 -0.00017 0.00000 -0.00302 -0.00302 1.88734 A62 2.92477 0.01053 0.00000 0.09600 0.09626 3.02103 A63 3.02657 -0.00461 0.00000 0.01167 0.01212 3.03869 D1 0.98889 -0.00009 0.00000 -0.00865 -0.00864 0.98025 D2 3.03440 0.00025 0.00000 -0.01111 -0.01109 3.02331 D3 -1.14176 0.00058 0.00000 -0.00366 -0.00357 -1.14533 D4 3.11245 -0.00051 0.00000 -0.02373 -0.02374 3.08870 D5 -1.12523 -0.00016 0.00000 -0.02618 -0.02619 -1.15142 D6 0.98179 0.00017 0.00000 -0.01873 -0.01867 0.96312 D7 -1.07720 0.00001 0.00000 -0.00574 -0.00566 -1.08286 D8 0.96831 0.00036 0.00000 -0.00819 -0.00811 0.96020 D9 3.07533 0.00069 0.00000 -0.00074 -0.00059 3.07474 D10 1.21153 -0.00055 0.00000 0.01612 0.01601 1.22754 D11 -1.06159 -0.00017 0.00000 0.00924 0.00950 -1.05209 D12 -3.07975 0.00226 0.00000 0.03388 0.03387 -3.04589 D13 -0.91708 0.00047 0.00000 0.03179 0.03180 -0.88529 D14 3.09297 0.00085 0.00000 0.02491 0.02529 3.11826 D15 1.07481 0.00328 0.00000 0.04955 0.04966 1.12447 D16 -3.01742 -0.00098 0.00000 0.01014 0.01002 -3.00740 D17 0.99264 -0.00059 0.00000 0.00326 0.00351 0.99615 D18 -1.02552 0.00184 0.00000 0.02790 0.02788 -0.99764 D19 -0.97387 0.00020 0.00000 0.00081 0.00084 -0.97303 D20 -3.11189 -0.00038 0.00000 0.00235 0.00236 -3.10953 D21 1.12149 -0.00026 0.00000 0.00080 0.00081 1.12229 D22 -3.11618 0.00077 0.00000 0.00806 0.00812 -3.10806 D23 1.02899 0.00019 0.00000 0.00960 0.00963 1.03862 D24 -1.02083 0.00031 0.00000 0.00805 0.00808 -1.01274 D25 1.10533 0.00059 0.00000 0.01925 0.01927 1.12460 D26 -1.03268 0.00001 0.00000 0.02079 0.02078 -1.01190 D27 -3.08250 0.00014 0.00000 0.01925 0.01924 -3.06326 D28 0.82514 0.00059 0.00000 0.01215 0.01213 0.83727 D29 2.90439 -0.00089 0.00000 0.00712 0.00711 2.91150 D30 -1.31235 -0.00171 0.00000 0.00903 0.00902 -1.30333 D31 2.97956 0.00123 0.00000 0.01000 0.00999 2.98956 D32 -1.22437 -0.00025 0.00000 0.00496 0.00497 -1.21940 D33 0.84207 -0.00107 0.00000 0.00688 0.00688 0.84895 D34 -1.27854 0.00098 0.00000 0.01227 0.01227 -1.26627 D35 0.80071 -0.00050 0.00000 0.00723 0.00725 0.80796 D36 2.86715 -0.00132 0.00000 0.00915 0.00916 2.87631 D37 -0.74573 -0.00075 0.00000 0.00149 0.00156 -0.74417 D38 3.03332 -0.00045 0.00000 -0.00498 -0.00493 3.02839 D39 1.23493 -0.00071 0.00000 -0.00344 -0.00338 1.23155 D40 -2.82518 -0.00037 0.00000 0.00036 0.00038 -2.82480 D41 0.95387 -0.00007 0.00000 -0.00610 -0.00611 0.94776 D42 -0.84452 -0.00033 0.00000 -0.00457 -0.00456 -0.84908 D43 1.42617 -0.00114 0.00000 -0.00662 -0.00658 1.41959 D44 -1.07796 -0.00083 0.00000 -0.01309 -0.01307 -1.09104 D45 -2.87635 -0.00110 0.00000 -0.01155 -0.01152 -2.88788 D46 -2.84611 -0.00011 0.00000 -0.04346 -0.04348 -2.88959 D47 -0.78915 0.00025 0.00000 -0.03888 -0.03892 -0.82807 D48 1.33758 -0.00210 0.00000 -0.05248 -0.05248 1.28511 D49 1.26956 0.00001 0.00000 -0.04292 -0.04290 1.22666 D50 -2.95667 0.00036 0.00000 -0.03835 -0.03834 -2.99501 D51 -0.82994 -0.00198 0.00000 -0.05194 -0.05189 -0.88183 D52 -0.77122 -0.00025 0.00000 -0.04226 -0.04228 -0.81350 D53 1.28573 0.00010 0.00000 -0.03768 -0.03771 1.24802 D54 -2.87072 -0.00224 0.00000 -0.05128 -0.05127 -2.92199 D55 0.81385 -0.00066 0.00000 -0.02742 -0.02748 0.78637 D56 3.09946 -0.00182 0.00000 -0.02933 -0.02895 3.07051 D57 -1.12700 -0.00432 0.00000 -0.07813 -0.07816 -1.20516 D58 -2.97333 0.00040 0.00000 -0.01782 -0.01793 -2.99126 D59 -0.68772 -0.00076 0.00000 -0.01973 -0.01940 -0.70712 D60 1.36900 -0.00326 0.00000 -0.06853 -0.06861 1.30039 D61 -1.11669 0.00042 0.00000 -0.01885 -0.01896 -1.13564 D62 1.16892 -0.00074 0.00000 -0.02077 -0.02043 1.14849 D63 -3.05754 -0.00324 0.00000 -0.06957 -0.06964 -3.12718 D64 -0.83264 0.00113 0.00000 0.02754 0.02749 -0.80515 D65 1.24818 0.00123 0.00000 0.03032 0.03026 1.27844 D66 -2.95627 0.00086 0.00000 0.02027 0.02022 -2.93605 D67 2.95164 -0.00026 0.00000 0.01779 0.01783 2.96947 D68 -1.25073 -0.00016 0.00000 0.02057 0.02060 -1.23013 D69 0.82800 -0.00053 0.00000 0.01052 0.01056 0.83856 D70 1.00608 -0.00024 0.00000 0.02011 0.02013 1.02621 D71 3.08690 -0.00014 0.00000 0.02289 0.02290 3.10980 D72 -1.11755 -0.00051 0.00000 0.01284 0.01286 -1.10469 D73 2.77594 -0.00119 0.00000 -0.10921 -0.11072 2.66522 D74 -1.43976 0.00001 0.00000 -0.06468 -0.06533 -1.50510 D75 0.73873 -0.00174 0.00000 -0.12119 -0.11903 0.61970 D76 2.73593 -0.00026 0.00000 -0.05804 -0.05804 2.67789 D77 -1.43182 -0.00066 0.00000 -0.06360 -0.06360 -1.49542 D78 0.69156 -0.00000 0.00000 -0.06154 -0.06153 0.63003 D79 1.08108 0.00005 0.00000 -0.00506 -0.00506 1.07602 D80 -3.09591 0.00015 0.00000 -0.00264 -0.00264 -3.09854 D81 -0.98774 0.00015 0.00000 -0.00600 -0.00600 -0.99374 D82 -3.03706 -0.00018 0.00000 -0.00996 -0.00996 -3.04702 D83 -0.93086 -0.00008 0.00000 -0.00754 -0.00754 -0.93839 D84 1.17731 -0.00008 0.00000 -0.01089 -0.01089 1.16641 D85 -1.11041 -0.00016 0.00000 -0.00773 -0.00773 -1.11814 D86 0.99579 -0.00006 0.00000 -0.00531 -0.00531 0.99049 D87 3.10396 -0.00006 0.00000 -0.00866 -0.00867 3.09529 Item Value Threshold Converged? Maximum Force 0.010533 0.000450 NO RMS Force 0.001504 0.000300 NO Maximum Displacement 0.574181 0.001800 NO RMS Displacement 0.131082 0.001200 NO Predicted change in Energy=-2.031771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055477 -0.042577 0.020398 2 1 0 -0.015276 0.044094 1.114398 3 6 0 1.525534 0.025143 -0.413410 4 1 0 2.115264 -0.749332 0.095112 5 1 0 1.583773 -0.184327 -1.489098 6 6 0 2.116189 1.410207 -0.108276 7 6 0 1.312593 2.561140 -0.750825 8 6 0 -0.187898 2.419914 -0.494763 9 6 0 -0.748218 1.085222 -0.632748 10 1 0 -1.810644 1.055257 -0.364081 11 6 0 -1.051676 3.574426 -0.950335 12 1 0 -0.631037 4.538945 -0.654580 13 1 0 -1.119862 3.551917 -2.046158 14 1 0 -2.065496 3.491350 -0.550485 15 1 0 1.642170 3.506260 -0.304614 16 6 0 1.563832 2.647444 -2.281285 17 1 0 1.204427 3.601206 -2.684595 18 1 0 2.643226 2.597116 -2.470828 19 1 0 1.057304 1.832157 -2.817211 20 1 0 3.158533 1.469163 -0.448424 21 1 0 2.120627 1.563078 0.977375 22 1 0 -0.380993 -1.009517 -0.261105 23 1 0 -0.694510 0.831153 -1.810568 24 8 0 -0.524077 0.292805 -3.253891 25 6 0 -1.606810 0.745449 -3.968605 26 1 0 -1.377828 0.839520 -5.059780 27 6 0 -2.846173 -0.168788 -3.850909 28 1 0 -3.184855 -0.226659 -2.808000 29 1 0 -3.688412 0.186090 -4.463663 30 1 0 -2.594829 -1.187541 -4.172860 31 1 0 -1.941773 1.773437 -3.674229 32 35 0 -0.267038 2.919603 1.899669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099706 0.000000 3 C 1.534224 2.169943 0.000000 4 H 2.178946 2.491519 1.098265 0.000000 5 H 2.152757 3.063874 1.097440 1.763926 0.000000 6 C 2.524614 2.811466 1.536354 2.169095 2.175471 7 C 2.992402 3.402619 2.567192 3.509860 2.855902 8 C 2.527546 2.874669 2.945743 3.961897 3.302968 9 C 1.531162 2.161867 2.518298 3.477772 2.789852 10 H 2.198971 2.536079 3.491941 4.345130 3.784746 11 C 3.905230 4.219062 4.419017 5.460526 4.622129 12 H 4.681585 4.869510 5.008330 6.005837 5.283096 13 H 4.309578 4.849128 4.701290 5.792393 4.645372 14 H 4.160898 4.342673 4.992883 5.989902 5.263911 15 H 3.900959 4.092349 3.484770 4.300426 3.876448 16 C 3.848259 4.560886 3.219766 4.182036 2.940559 17 H 4.681264 5.345378 4.248485 5.242478 3.987904 18 H 4.457650 5.141926 3.478111 4.249883 3.134113 19 H 3.545463 4.450297 3.043484 4.032987 2.471287 20 H 3.483405 3.813960 2.180161 2.511087 2.509362 21 H 2.785458 2.624532 2.157235 2.475006 3.070037 22 H 1.097598 1.770834 2.174526 2.534933 2.459514 23 H 2.162943 3.104230 2.744139 3.744913 2.514978 24 O 3.342055 4.404848 3.512959 4.389532 2.790194 25 C 4.392759 5.372318 4.792686 5.709816 4.146355 26 H 5.351698 6.372576 5.539087 6.426434 4.750696 27 C 4.839682 5.719578 5.564695 6.365844 5.020240 28 H 4.305052 5.050223 5.290107 6.065683 4.947839 29 H 5.846007 6.680334 6.604218 7.439093 6.064749 30 H 5.091019 6.010500 5.708017 6.371231 5.066530 31 H 4.575717 5.443617 5.070670 6.085379 4.586623 32 Br 3.522809 2.991418 4.116011 4.732110 4.954152 6 7 8 9 10 6 C 0.000000 7 C 1.543788 0.000000 8 C 2.545132 1.528720 0.000000 9 C 2.930104 2.537561 1.454098 0.000000 10 H 3.951132 3.488820 2.124305 1.096280 0.000000 11 C 3.927884 2.579984 1.512136 2.527663 2.695540 12 H 4.199369 2.774648 2.170761 3.455779 3.689436 13 H 4.337549 2.928542 2.134669 2.867129 3.088669 14 H 4.691821 3.509545 2.162510 2.744347 2.456470 15 H 2.157935 1.095891 2.136692 3.418048 4.234723 16 C 2.560824 1.553344 2.512367 3.240955 4.194976 17 H 3.502742 2.198386 2.851207 3.788545 4.577914 18 H 2.695955 2.174923 3.457094 4.143218 5.162623 19 H 2.938980 2.206023 2.699954 2.930819 3.853122 20 H 1.098024 2.165954 3.479178 3.929896 4.987098 21 H 1.096371 2.153073 2.868911 3.324321 4.184767 22 H 3.480566 3.982167 3.442802 2.158913 2.513524 23 H 3.336634 2.853835 2.124185 1.206108 1.840735 24 O 4.256111 3.845002 3.500056 2.747463 3.253857 25 C 5.404143 4.708902 4.109103 3.461296 3.623552 26 H 6.086972 5.363715 4.975234 4.478325 4.720536 27 C 6.412921 5.861600 5.003151 4.041103 3.837783 28 H 6.170001 5.677221 4.619217 3.519937 3.082938 29 H 7.359432 6.666039 5.744191 4.912137 4.592171 30 H 6.742612 6.405535 5.686426 4.594324 4.489085 31 H 5.414333 4.444959 3.688226 3.338985 3.389699 32 Br 3.462642 3.106259 2.447295 3.163798 3.314071 11 12 13 14 15 11 C 0.000000 12 H 1.093026 0.000000 13 H 1.098173 1.774729 0.000000 14 H 1.092983 1.779315 1.770574 0.000000 15 H 2.770994 2.521187 3.265559 3.715838 0.000000 16 C 3.077597 3.322859 2.841754 4.108511 2.156601 17 H 2.845764 2.892964 2.410881 3.906263 2.421764 18 H 4.113312 4.217849 3.905486 5.163277 2.553652 19 H 3.311876 3.854111 2.879609 4.200339 3.075359 20 H 4.733910 4.881281 5.019490 5.602689 2.543581 21 H 4.221977 4.369292 4.857777 4.855534 2.376631 22 H 4.683736 5.568014 4.953688 4.814467 4.948467 23 H 2.897087 3.884335 2.763871 3.247162 3.858000 24 O 4.043978 4.979715 3.526385 4.462630 4.870026 25 C 4.173876 5.130839 3.436450 4.408392 5.621635 26 H 4.947082 5.800795 4.062704 5.276252 6.232455 27 C 5.064108 6.106233 4.481174 4.989876 6.799074 28 H 4.738103 5.819810 4.372898 4.491429 6.595590 29 H 5.547672 6.542476 4.875507 5.373226 7.532351 30 H 5.953345 7.001958 5.400079 5.940860 7.412642 31 H 3.384587 4.299342 2.547380 3.567115 5.215518 32 Br 3.027701 3.046137 4.086157 3.092668 2.974576 16 17 18 19 20 16 C 0.000000 17 H 1.096126 0.000000 18 H 1.097065 1.767494 0.000000 19 H 1.099309 1.780103 1.794517 0.000000 20 H 2.700147 3.655762 2.372328 3.187173 0.000000 21 H 3.479186 4.289920 3.637644 3.949929 1.766061 22 H 4.608345 5.444780 5.199672 4.083808 4.325180 23 H 2.936085 3.470314 3.833413 2.254815 4.136233 24 O 3.293882 3.775890 3.994352 2.249680 4.776618 25 C 4.064186 4.207979 4.871839 3.099056 5.968578 26 H 4.431929 4.465026 5.095164 3.456055 6.499202 27 C 5.462877 5.655130 6.299869 4.506600 7.093396 28 H 5.575655 5.825254 6.484900 4.715371 6.977247 29 H 6.197347 6.226393 7.062158 5.286035 8.040464 30 H 5.964867 6.291373 6.682647 4.928939 7.350555 31 H 3.872138 3.770768 4.811324 3.119678 6.042476 32 Br 4.572366 4.862640 5.260692 5.018503 4.399074 21 22 23 24 25 21 H 0.000000 22 H 3.796074 0.000000 23 H 4.029061 2.426355 0.000000 24 O 5.148948 3.266999 1.549853 0.000000 25 C 6.247001 4.281133 2.344517 1.374050 0.000000 26 H 7.014982 5.238312 3.320297 2.070996 1.118903 27 C 7.140083 4.435159 3.129301 2.441644 1.544572 28 H 6.758725 3.867970 2.883689 2.747435 2.186830 29 H 8.077495 5.479963 4.051971 3.389388 2.211568 30 H 7.505088 4.498288 3.642357 2.706278 2.180448 31 H 6.179382 4.672289 2.432447 2.092562 1.120543 32 Br 2.896848 4.485522 4.279043 5.790104 6.399889 26 27 28 29 30 26 H 0.000000 27 C 2.152694 0.000000 28 H 3.077759 1.098050 0.000000 29 H 2.474091 1.100351 1.779087 0.000000 30 H 2.525212 1.097582 1.770386 1.779707 0.000000 31 H 1.763515 2.149742 2.509181 2.488699 3.072866 32 Br 7.348097 7.018492 6.369833 7.724628 7.691739 31 32 31 H 0.000000 32 Br 5.931843 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153664 0.660575 -1.801642 2 1 0 0.816248 0.414432 -2.257754 3 6 0 -0.111528 2.080789 -1.222797 4 1 0 0.169556 2.806473 -1.997756 5 1 0 -1.119443 2.351091 -0.883062 6 6 0 0.882773 2.159227 -0.054211 7 6 0 0.583055 1.133403 1.059852 8 6 0 0.347656 -0.267592 0.495241 9 6 0 -0.472176 -0.356617 -0.702403 10 1 0 -0.533878 -1.382712 -1.083390 11 6 0 0.196247 -1.377139 1.511378 12 1 0 0.963679 -1.325368 2.287956 13 1 0 -0.785867 -1.281356 1.993313 14 1 0 0.239902 -2.359227 1.033666 15 1 0 1.449272 1.084731 1.729387 16 6 0 -0.647641 1.555761 1.908308 17 1 0 -0.701727 0.975610 2.836743 18 1 0 -0.545580 2.611915 2.187006 19 1 0 -1.585701 1.410047 1.353968 20 1 0 0.888797 3.167342 0.380904 21 1 0 1.892757 1.964143 -0.433559 22 1 0 -0.913900 0.592705 -2.590411 23 1 0 -1.588657 -0.062361 -0.353720 24 8 0 -3.022478 0.467611 -0.098116 25 6 0 -3.747359 -0.591629 0.392367 26 1 0 -4.598099 -0.253859 1.035870 27 6 0 -4.352274 -1.485890 -0.712204 28 1 0 -3.557923 -1.931320 -1.325646 29 1 0 -4.964477 -2.302805 -0.301558 30 1 0 -4.985629 -0.885771 -1.378091 31 1 0 -3.156525 -1.269345 1.061121 32 35 0 2.618471 -0.832303 -0.221525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9275807 0.3544500 0.3278608 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1081.6421602171 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999301 0.034048 -0.001903 0.015315 Ang= 4.28 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= 14586075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2182. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2204 2087. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2182. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2202 1957. Error on total polarization charges = 0.01170 SCF Done: E(RB3LYP) = -3040.12877150 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19764064D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262567. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.57D+02 1.51D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.59D+01 1.09D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 9.19D-01 1.23D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.83D-03 5.89D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.51D-06 2.42D-04. 52 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.60D-09 4.46D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.69D-12 1.17D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.19D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 537 with 99 vectors. Isotropic polarizability for W= 0.000000 205.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119987 -0.000438337 0.000122569 2 1 -0.000134101 -0.000066752 -0.000045686 3 6 0.000415210 -0.000098320 0.000016457 4 1 -0.000052695 0.000020842 0.000342441 5 1 0.000149007 0.000194669 0.000322120 6 6 -0.000163067 -0.000162184 0.000061183 7 6 -0.000039636 -0.000215241 0.000371145 8 6 0.000164658 0.000185930 -0.000080097 9 6 0.000725570 0.000130645 -0.000047500 10 1 -0.000020252 0.000154405 0.000111997 11 6 0.000175767 0.000066267 -0.000021218 12 1 0.000102389 0.000033239 -0.000098632 13 1 -0.000098640 0.000077020 0.000049146 14 1 0.000128180 0.000073496 0.000020826 15 1 0.000268730 -0.000066780 -0.000067877 16 6 -0.000687981 -0.000235853 -0.000318531 17 1 -0.000154720 -0.000152458 -0.000054590 18 1 -0.000125897 -0.000038713 -0.000091432 19 1 0.001114969 0.001426496 0.000604053 20 1 -0.000003240 0.000021737 -0.000029887 21 1 0.000075726 -0.000011953 -0.000093156 22 1 0.000223072 -0.000042883 -0.000190931 23 1 -0.000019346 -0.000124588 -0.000234090 24 8 -0.001586810 0.000103558 -0.000059439 25 6 -0.000261325 -0.001035366 -0.000132487 26 1 -0.000072612 0.000112688 -0.000014317 27 6 0.000007827 0.000358190 -0.000622522 28 1 0.000092073 0.000007900 0.000071453 29 1 -0.000066410 0.000078907 0.000039049 30 1 0.000209123 -0.000290029 -0.000057762 31 1 -0.000019431 -0.000066957 -0.000138392 32 35 -0.000226149 0.000000425 0.000266107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586810 RMS 0.000335959 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003004093 RMS 0.000509499 Search for a saddle point. Step number 29 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01918 -0.00456 0.00252 0.00294 0.00338 Eigenvalues --- 0.00412 0.00490 0.00530 0.01017 0.01302 Eigenvalues --- 0.01622 0.02042 0.02811 0.03586 0.03893 Eigenvalues --- 0.04013 0.04042 0.04135 0.04319 0.04431 Eigenvalues --- 0.04498 0.04500 0.04611 0.04746 0.04749 Eigenvalues --- 0.04795 0.05102 0.05152 0.05299 0.05528 Eigenvalues --- 0.05642 0.05775 0.06139 0.06248 0.06462 Eigenvalues --- 0.06853 0.07123 0.07245 0.07583 0.07833 Eigenvalues --- 0.08493 0.09372 0.10514 0.10577 0.12079 Eigenvalues --- 0.12101 0.12348 0.12579 0.12902 0.12937 Eigenvalues --- 0.14010 0.14664 0.15163 0.15959 0.16300 Eigenvalues --- 0.17158 0.17898 0.19035 0.19913 0.22422 Eigenvalues --- 0.23685 0.24217 0.24823 0.25635 0.25700 Eigenvalues --- 0.26870 0.27569 0.27579 0.27810 0.29701 Eigenvalues --- 0.30520 0.32540 0.32752 0.32780 0.32944 Eigenvalues --- 0.32975 0.33138 0.33341 0.33376 0.33409 Eigenvalues --- 0.33576 0.33584 0.33764 0.33919 0.33968 Eigenvalues --- 0.34195 0.34480 0.35039 0.35529 0.41656 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 -0.66757 0.56832 0.24478 -0.12067 0.11297 D55 D68 D60 D41 D38 1 -0.09110 -0.07600 0.07517 -0.07306 -0.07158 RFO step: Lambda0=2.348085422D-06 Lambda=-4.80618027D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16486551 RMS(Int)= 0.02986726 Iteration 2 RMS(Cart)= 0.11145389 RMS(Int)= 0.00803153 Iteration 3 RMS(Cart)= 0.01175324 RMS(Int)= 0.00007794 Iteration 4 RMS(Cart)= 0.00006428 RMS(Int)= 0.00006261 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07814 -0.00003 0.00000 0.00013 0.00013 2.07827 R2 2.89926 0.00024 0.00000 -0.00012 -0.00012 2.89914 R3 2.89348 0.00072 0.00000 0.00129 0.00130 2.89478 R4 2.07416 -0.00001 0.00000 0.00024 0.00024 2.07440 R5 2.07542 0.00012 0.00000 -0.00014 -0.00014 2.07528 R6 2.07386 -0.00036 0.00000 0.00024 0.00024 2.07410 R7 2.90329 0.00000 0.00000 -0.00160 -0.00159 2.90170 R8 2.91734 0.00017 0.00000 -0.00159 -0.00161 2.91573 R9 2.07496 0.00001 0.00000 -0.00007 -0.00007 2.07490 R10 2.07184 -0.00009 0.00000 -0.00036 -0.00036 2.07148 R11 2.88886 0.00030 0.00000 0.00408 0.00408 2.89294 R12 2.07093 -0.00001 0.00000 -0.00025 -0.00025 2.07068 R13 2.93539 -0.00003 0.00000 -0.00155 -0.00155 2.93384 R14 2.74785 0.00117 0.00000 0.00574 0.00574 2.75358 R15 2.85752 0.00005 0.00000 -0.00165 -0.00165 2.85588 R16 4.62472 0.00026 0.00000 -0.02111 -0.02111 4.60361 R17 2.07167 0.00004 0.00000 0.00110 0.00110 2.07277 R18 2.27921 0.00120 0.00000 0.00048 0.00048 2.27970 R19 2.06552 0.00005 0.00000 0.00023 0.00023 2.06575 R20 2.07525 -0.00003 0.00000 0.00018 0.00018 2.07542 R21 2.06544 -0.00013 0.00000 -0.00033 -0.00033 2.06511 R22 2.07138 -0.00007 0.00000 -0.00058 -0.00058 2.07080 R23 2.07315 -0.00010 0.00000 -0.00073 -0.00073 2.07242 R24 2.07739 -0.00186 0.00000 -0.01069 -0.01069 2.06671 R25 2.92880 0.00090 0.00000 -0.01176 -0.01176 2.91704 R26 2.59658 0.00023 0.00000 -0.00032 -0.00032 2.59626 R27 2.11442 0.00000 0.00000 0.00204 0.00204 2.11646 R28 2.91882 -0.00030 0.00000 0.00061 0.00061 2.91943 R29 2.11752 -0.00010 0.00000 -0.00197 -0.00197 2.11555 R30 2.07501 0.00005 0.00000 0.00169 0.00169 2.07671 R31 2.07936 0.00005 0.00000 -0.00003 -0.00003 2.07933 R32 2.07413 0.00034 0.00000 0.00330 0.00330 2.07743 A1 1.91713 -0.00049 0.00000 -0.00495 -0.00497 1.91216 A2 1.90979 -0.00008 0.00000 -0.00149 -0.00147 1.90831 A3 1.87443 0.00012 0.00000 -0.00055 -0.00055 1.87387 A4 1.92817 0.00058 0.00000 0.00768 0.00770 1.93586 A5 1.92559 0.00009 0.00000 -0.00016 -0.00016 1.92543 A6 1.90790 -0.00023 0.00000 -0.00079 -0.00081 1.90709 A7 1.93099 0.00007 0.00000 -0.00205 -0.00204 1.92896 A8 1.89608 0.00018 0.00000 0.00413 0.00414 1.90022 A9 1.93051 -0.00042 0.00000 -0.00014 -0.00017 1.93034 A10 1.86581 0.00001 0.00000 0.00051 0.00050 1.86631 A11 1.91489 -0.00004 0.00000 0.00068 0.00068 1.91557 A12 1.92447 0.00022 0.00000 -0.00312 -0.00310 1.92137 A13 1.97070 0.00071 0.00000 -0.00252 -0.00257 1.96813 A14 1.93033 -0.00005 0.00000 0.00049 0.00050 1.93083 A15 1.90067 -0.00034 0.00000 0.00040 0.00043 1.90110 A16 1.90199 -0.00016 0.00000 -0.00045 -0.00044 1.90155 A17 1.88631 -0.00028 0.00000 0.00239 0.00240 1.88871 A18 1.87070 0.00010 0.00000 -0.00014 -0.00015 1.87055 A19 1.95232 -0.00045 0.00000 0.00144 0.00142 1.95374 A20 1.89330 -0.00010 0.00000 -0.00007 -0.00007 1.89323 A21 1.94692 0.00067 0.00000 -0.00142 -0.00148 1.94544 A22 1.88247 0.00021 0.00000 -0.00288 -0.00285 1.87962 A23 1.90596 0.00015 0.00000 0.01091 0.01093 1.91688 A24 1.88033 -0.00051 0.00000 -0.00861 -0.00860 1.87172 A25 2.03434 0.00057 0.00000 0.00607 0.00604 2.04039 A26 2.02604 -0.00075 0.00000 -0.00627 -0.00627 2.01977 A27 1.74849 -0.00004 0.00000 -0.00238 -0.00234 1.74615 A28 2.03991 0.00037 0.00000 -0.00058 -0.00055 2.03936 A29 1.84190 -0.00042 0.00000 -0.00365 -0.00366 1.83825 A30 1.69150 0.00009 0.00000 0.00687 0.00686 1.69836 A31 2.01899 -0.00099 0.00000 -0.00119 -0.00137 2.01763 A32 1.96493 0.00038 0.00000 -0.00932 -0.00911 1.95582 A33 1.81114 -0.00009 0.00000 0.02629 0.02630 1.83743 A34 1.95549 0.00002 0.00000 -0.00273 -0.00294 1.95254 A35 1.84301 0.00180 0.00000 0.00875 0.00854 1.85155 A36 1.85118 -0.00104 0.00000 -0.01982 -0.01973 1.83145 A37 1.95237 -0.00007 0.00000 0.00021 0.00021 1.95258 A38 1.89700 0.00016 0.00000 -0.00277 -0.00277 1.89423 A39 1.94079 0.00004 0.00000 0.00251 0.00251 1.94329 A40 1.88808 -0.00009 0.00000 -0.00107 -0.00107 1.88701 A41 1.90186 0.00001 0.00000 0.00128 0.00128 1.90314 A42 1.88168 -0.00006 0.00000 -0.00030 -0.00030 1.88138 A43 1.93674 -0.00001 0.00000 0.00236 0.00236 1.93910 A44 1.90373 0.00006 0.00000 -0.00026 -0.00027 1.90346 A45 1.94400 0.00048 0.00000 0.00920 0.00919 1.95319 A46 1.87439 -0.00000 0.00000 0.00070 0.00070 1.87509 A47 1.89110 -0.00024 0.00000 -0.00915 -0.00915 1.88195 A48 1.91250 -0.00031 0.00000 -0.00325 -0.00326 1.90924 A49 1.85805 0.00300 0.00000 0.06520 0.06520 1.92325 A50 1.95379 -0.00003 0.00000 0.00586 0.00581 1.95959 A51 1.97976 0.00033 0.00000 -0.00266 -0.00268 1.97708 A52 1.98353 -0.00007 0.00000 0.00044 0.00042 1.98396 A53 1.86323 -0.00034 0.00000 -0.01459 -0.01459 1.84864 A54 1.81341 -0.00004 0.00000 0.00066 0.00070 1.81412 A55 1.85786 0.00011 0.00000 0.00982 0.00984 1.86769 A56 1.92950 -0.00014 0.00000 0.00763 0.00762 1.93712 A57 1.96151 0.00007 0.00000 0.00172 0.00171 1.96322 A58 1.92122 -0.00014 0.00000 -0.00742 -0.00741 1.91380 A59 1.88580 0.00004 0.00000 -0.00003 -0.00006 1.88574 A60 1.87581 0.00007 0.00000 -0.00248 -0.00246 1.87335 A61 1.88734 0.00011 0.00000 0.00038 0.00037 1.88772 A62 3.02103 0.00129 0.00000 0.05052 0.05058 3.07162 A63 3.03869 -0.00274 0.00000 0.04016 0.04027 3.07895 D1 0.98025 -0.00008 0.00000 -0.00178 -0.00177 0.97848 D2 3.02331 0.00009 0.00000 0.00013 0.00014 3.02345 D3 -1.14533 0.00021 0.00000 -0.00115 -0.00114 -1.14647 D4 3.08870 -0.00012 0.00000 -0.00191 -0.00192 3.08679 D5 -1.15142 0.00005 0.00000 -0.00000 -0.00001 -1.15143 D6 0.96312 0.00017 0.00000 -0.00128 -0.00129 0.96183 D7 -1.08286 0.00003 0.00000 0.00204 0.00204 -1.08082 D8 0.96020 0.00019 0.00000 0.00394 0.00395 0.96415 D9 3.07474 0.00032 0.00000 0.00266 0.00267 3.07741 D10 1.22754 -0.00043 0.00000 0.01737 0.01733 1.24487 D11 -1.05209 0.00011 0.00000 0.03176 0.03180 -1.02030 D12 -3.04589 0.00121 0.00000 0.04441 0.04443 -3.00145 D13 -0.88529 -0.00014 0.00000 0.01960 0.01958 -0.86571 D14 3.11826 0.00040 0.00000 0.03398 0.03404 -3.13088 D15 1.12447 0.00150 0.00000 0.04664 0.04668 1.17115 D16 -3.00740 -0.00046 0.00000 0.01539 0.01535 -2.99205 D17 0.99615 0.00008 0.00000 0.02977 0.02981 1.02596 D18 -0.99764 0.00118 0.00000 0.04243 0.04245 -0.95519 D19 -0.97303 0.00011 0.00000 -0.00635 -0.00634 -0.97937 D20 -3.10953 -0.00015 0.00000 -0.00432 -0.00431 -3.11384 D21 1.12229 -0.00002 0.00000 -0.00467 -0.00467 1.11762 D22 -3.10806 0.00033 0.00000 -0.00413 -0.00413 -3.11219 D23 1.03862 0.00007 0.00000 -0.00210 -0.00209 1.03653 D24 -1.01274 0.00019 0.00000 -0.00246 -0.00246 -1.01520 D25 1.12460 0.00020 0.00000 -0.00330 -0.00330 1.12130 D26 -1.01190 -0.00005 0.00000 -0.00127 -0.00127 -1.01317 D27 -3.06326 0.00007 0.00000 -0.00163 -0.00163 -3.06490 D28 0.83727 -0.00015 0.00000 0.00365 0.00364 0.84091 D29 2.91150 -0.00022 0.00000 0.00091 0.00093 2.91243 D30 -1.30333 -0.00051 0.00000 -0.01055 -0.01054 -1.31387 D31 2.98956 0.00015 0.00000 0.00221 0.00220 2.99175 D32 -1.21940 0.00008 0.00000 -0.00053 -0.00052 -1.21992 D33 0.84895 -0.00021 0.00000 -0.01199 -0.01199 0.83696 D34 -1.26627 0.00002 0.00000 0.00309 0.00309 -1.26318 D35 0.80796 -0.00005 0.00000 0.00036 0.00037 0.80833 D36 2.87631 -0.00034 0.00000 -0.01111 -0.01109 2.86521 D37 -0.74417 0.00004 0.00000 0.00950 0.00952 -0.73465 D38 3.02839 -0.00038 0.00000 0.01092 0.01094 3.03933 D39 1.23155 -0.00024 0.00000 0.00616 0.00617 1.23772 D40 -2.82480 0.00029 0.00000 0.01058 0.01059 -2.81421 D41 0.94776 -0.00014 0.00000 0.01200 0.01202 0.95978 D42 -0.84908 0.00000 0.00000 0.00724 0.00725 -0.84183 D43 1.41959 0.00070 0.00000 0.01653 0.01655 1.43614 D44 -1.09104 0.00028 0.00000 0.01795 0.01798 -1.07306 D45 -2.88788 0.00042 0.00000 0.01319 0.01320 -2.87467 D46 -2.88959 -0.00006 0.00000 -0.01306 -0.01307 -2.90266 D47 -0.82807 -0.00002 0.00000 -0.01095 -0.01096 -0.83903 D48 1.28511 -0.00007 0.00000 -0.00931 -0.00932 1.27579 D49 1.22666 -0.00006 0.00000 -0.02172 -0.02173 1.20493 D50 -2.99501 -0.00002 0.00000 -0.01961 -0.01962 -3.01463 D51 -0.88183 -0.00007 0.00000 -0.01797 -0.01797 -0.89980 D52 -0.81350 -0.00010 0.00000 -0.01939 -0.01937 -0.83287 D53 1.24802 -0.00007 0.00000 -0.01728 -0.01726 1.23076 D54 -2.92199 -0.00011 0.00000 -0.01563 -0.01561 -2.93760 D55 0.78637 0.00003 0.00000 -0.02438 -0.02437 0.76200 D56 3.07051 -0.00033 0.00000 -0.04184 -0.04175 3.02876 D57 -1.20516 -0.00051 0.00000 -0.06169 -0.06173 -1.26690 D58 -2.99126 0.00006 0.00000 -0.02787 -0.02786 -3.01912 D59 -0.70712 -0.00031 0.00000 -0.04533 -0.04524 -0.75237 D60 1.30039 -0.00049 0.00000 -0.06518 -0.06523 1.23516 D61 -1.13564 0.00008 0.00000 -0.02208 -0.02208 -1.15772 D62 1.14849 -0.00029 0.00000 -0.03954 -0.03945 1.10904 D63 -3.12718 -0.00047 0.00000 -0.05939 -0.05944 3.09657 D64 -0.80515 0.00030 0.00000 0.00785 0.00785 -0.79730 D65 1.27844 0.00026 0.00000 0.00485 0.00485 1.28330 D66 -2.93605 0.00031 0.00000 0.00424 0.00424 -2.93181 D67 2.96947 -0.00020 0.00000 0.00684 0.00684 2.97630 D68 -1.23013 -0.00024 0.00000 0.00384 0.00384 -1.22629 D69 0.83856 -0.00019 0.00000 0.00323 0.00323 0.84179 D70 1.02621 0.00011 0.00000 0.00723 0.00723 1.03344 D71 3.10980 0.00007 0.00000 0.00423 0.00423 3.11404 D72 -1.10469 0.00012 0.00000 0.00362 0.00362 -1.10107 D73 2.66522 -0.00065 0.00000 -0.23123 -0.23156 2.43366 D74 -1.50510 -0.00064 0.00000 -0.20712 -0.20733 -1.71243 D75 0.61970 -0.00013 0.00000 -0.23744 -0.23690 0.38280 D76 2.67789 -0.00035 0.00000 -0.34998 -0.34996 2.32793 D77 -1.49542 -0.00058 0.00000 -0.36668 -0.36669 -1.86211 D78 0.63003 -0.00023 0.00000 -0.35524 -0.35525 0.27478 D79 1.07602 0.00005 0.00000 -0.00834 -0.00836 1.06765 D80 -3.09854 0.00005 0.00000 -0.00184 -0.00185 -3.10040 D81 -0.99374 0.00014 0.00000 -0.00537 -0.00537 -0.99911 D82 -3.04702 -0.00002 0.00000 -0.01318 -0.01316 -3.06017 D83 -0.93839 -0.00002 0.00000 -0.00668 -0.00664 -0.94504 D84 1.16641 0.00007 0.00000 -0.01020 -0.01017 1.15625 D85 -1.11814 -0.00017 0.00000 -0.01443 -0.01446 -1.13259 D86 0.99049 -0.00016 0.00000 -0.00793 -0.00794 0.98254 D87 3.09529 -0.00008 0.00000 -0.01146 -0.01147 3.08382 Item Value Threshold Converged? Maximum Force 0.003004 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 1.430973 0.001800 NO RMS Displacement 0.253161 0.001200 NO Predicted change in Energy=-2.362808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004817 0.030803 0.046748 2 1 0 -0.060179 0.116858 1.141223 3 6 0 1.478048 0.023010 -0.381238 4 1 0 2.022806 -0.782767 0.128648 5 1 0 1.534017 -0.184577 -1.457543 6 6 0 2.138317 1.373855 -0.069677 7 6 0 1.401123 2.562918 -0.720311 8 6 0 -0.108757 2.503457 -0.474715 9 6 0 -0.746231 1.199113 -0.599432 10 1 0 -1.800222 1.228845 -0.297237 11 6 0 -0.899177 3.698223 -0.956060 12 1 0 -0.422658 4.641398 -0.676190 13 1 0 -0.959754 3.658169 -2.051923 14 1 0 -1.919311 3.684187 -0.564444 15 1 0 1.775121 3.490402 -0.272450 16 6 0 1.684028 2.641328 -2.244825 17 1 0 1.366003 3.606011 -2.656005 18 1 0 2.763942 2.552092 -2.413726 19 1 0 1.163775 1.853918 -2.797456 20 1 0 3.184965 1.378502 -0.401466 21 1 0 2.142225 1.525683 1.015929 22 1 0 -0.479564 -0.912505 -0.237060 23 1 0 -0.768067 0.949203 -1.779423 24 8 0 -0.743891 0.498493 -3.255591 25 6 0 -1.947894 0.776476 -3.856130 26 1 0 -1.820898 1.266060 -4.855401 27 6 0 -2.809856 -0.480864 -4.106765 28 1 0 -3.056486 -0.983897 -3.161349 29 1 0 -3.752202 -0.248539 -4.625169 30 1 0 -2.247911 -1.197682 -4.722326 31 1 0 -2.581177 1.498320 -3.280651 32 35 0 -0.173410 3.026860 1.903641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099775 0.000000 3 C 1.534159 2.166295 0.000000 4 H 2.177357 2.484644 1.098190 0.000000 5 H 2.155860 3.063642 1.097569 1.764298 0.000000 6 C 2.523720 2.807080 1.535515 2.168800 2.172570 7 C 2.991597 3.403515 2.563595 3.507254 2.847788 8 C 2.529593 2.882615 2.946067 3.963190 3.300028 9 C 1.531851 2.161439 2.525519 3.482171 2.801871 10 H 2.193580 2.516631 3.494016 4.340910 3.802791 11 C 3.908042 4.234228 4.414613 5.458374 4.609561 12 H 4.686466 4.889360 5.002918 6.004134 5.265845 13 H 4.300302 4.852453 4.684917 5.776891 4.619402 14 H 4.174091 4.369383 4.997983 5.997862 5.262170 15 H 3.899319 4.092382 3.481794 4.299093 3.868856 16 C 3.858225 4.569521 3.220400 4.180020 2.937355 17 H 4.683995 5.350432 4.245588 5.238994 3.979082 18 H 4.474774 5.152056 3.490098 4.258431 3.149025 19 H 3.571614 4.475336 3.047803 4.031393 2.467369 20 H 3.482891 3.808227 2.179755 2.510521 2.506820 21 H 2.782533 2.617455 2.156671 2.475979 3.068056 22 H 1.097726 1.770631 2.174448 2.532277 2.464541 23 H 2.185340 3.118345 2.803175 3.798609 2.586243 24 O 3.418295 4.465991 3.664015 4.555141 2.981346 25 C 4.427365 5.382573 4.937577 5.837478 4.335960 26 H 5.374956 6.354549 5.696170 6.619101 4.990515 27 C 5.043397 5.954777 5.702593 6.433078 5.096606 28 H 4.548964 5.357391 5.413398 6.055059 4.961308 29 H 6.001669 6.856808 6.740935 7.498992 6.162958 30 H 5.415536 6.394950 5.849608 6.476351 5.097859 31 H 4.462349 5.274167 5.201966 6.166307 4.805277 32 Br 3.529330 3.010351 4.119599 4.742069 4.952392 6 7 8 9 10 6 C 0.000000 7 C 1.542936 0.000000 8 C 2.547430 1.530879 0.000000 9 C 2.937991 2.546704 1.457134 0.000000 10 H 3.947772 3.493902 2.125368 1.096861 0.000000 11 C 3.926160 2.576019 1.511265 2.529057 2.709938 12 H 4.195628 2.765538 2.170235 3.458311 3.699569 13 H 4.329600 2.923441 2.131934 2.863962 3.112383 14 H 4.695400 3.508108 2.163396 2.748261 2.472709 15 H 2.157035 1.095756 2.136345 3.422592 4.230642 16 C 2.558151 1.552522 2.523169 3.270086 4.234172 17 H 3.502583 2.199133 2.854570 3.805809 4.608654 18 H 2.697076 2.173718 3.466199 4.176545 5.202125 19 H 2.936149 2.207610 2.726970 2.984661 3.927734 20 H 1.097988 2.164856 3.481307 3.940263 4.988522 21 H 1.096178 2.153977 2.871408 3.325539 4.165982 22 H 3.479764 3.981090 3.444238 2.159018 2.516573 23 H 3.398622 2.903648 2.133696 1.206363 1.827682 24 O 4.384453 3.910316 3.486624 2.747009 3.225075 25 C 5.602786 4.923479 4.218869 3.496956 3.590566 26 H 6.212098 5.400206 4.863434 4.390064 4.558362 27 C 6.649999 6.202017 5.421613 4.402529 4.295924 28 H 6.488714 6.197486 5.297995 4.082430 3.831131 29 H 7.621213 7.050458 6.170449 5.228587 4.972312 30 H 6.891948 6.593457 6.026327 4.999793 5.066544 31 H 5.709595 4.852569 3.872524 3.262743 3.095686 32 Br 3.459840 3.095080 2.436125 3.151849 3.274636 11 12 13 14 15 11 C 0.000000 12 H 1.093150 0.000000 13 H 1.098267 1.774219 0.000000 14 H 1.092811 1.780088 1.770317 0.000000 15 H 2.768100 2.513569 3.267141 3.711016 0.000000 16 C 3.074230 3.301367 2.839148 4.110389 2.149300 17 H 2.833612 2.861992 2.403493 3.895386 2.421173 18 H 4.105709 4.187917 3.901310 5.160848 2.538357 19 H 3.323849 3.845332 2.884531 4.223938 3.070420 20 H 4.729577 4.872054 5.009950 5.603248 2.542524 21 H 4.225966 4.376022 4.856077 4.863414 2.377983 22 H 4.685280 5.571527 4.941192 4.828005 4.946761 23 H 2.872669 3.868945 2.729377 3.206505 3.898264 24 O 3.943378 4.890824 3.388062 4.332728 4.918950 25 C 4.248156 5.232207 3.540585 4.392130 5.836866 26 H 4.687201 5.551017 3.784606 4.926392 6.235583 27 C 5.571571 6.610985 4.977634 5.539744 7.175997 28 H 5.607097 6.690068 5.213050 5.461511 7.190933 29 H 6.097463 7.112790 5.448094 5.942669 7.967254 30 H 6.322479 7.334687 5.689437 6.420951 7.613430 31 H 3.615582 4.617507 2.967109 3.548784 5.656413 32 Br 3.025782 3.053586 4.082080 3.093815 2.957535 16 17 18 19 20 16 C 0.000000 17 H 1.095820 0.000000 18 H 1.096679 1.767393 0.000000 19 H 1.093653 1.769388 1.787520 0.000000 20 H 2.691750 3.654226 2.367228 3.170489 0.000000 21 H 3.476654 4.291082 3.633535 3.950570 1.765779 22 H 4.619738 5.447422 5.221268 4.112091 4.324872 23 H 3.015403 3.518704 3.930226 2.363665 4.208269 24 O 3.392371 3.803659 4.151011 2.384587 4.935216 25 C 4.389173 4.519788 5.237818 3.458925 6.216381 26 H 4.581591 4.524274 5.351300 3.672736 6.701407 27 C 5.780130 6.020386 6.567528 4.791163 7.288646 28 H 6.037777 6.393828 6.851244 5.098649 7.221745 29 H 6.600755 6.703073 7.429276 5.650460 8.283189 30 H 6.027948 6.356534 6.671515 4.965581 7.404235 31 H 4.535569 4.518050 5.516547 3.792703 6.446121 32 Br 4.561632 4.847224 5.243386 5.026347 4.394233 21 22 23 24 25 21 H 0.000000 22 H 3.793220 0.000000 23 H 4.076288 2.434764 0.000000 24 O 5.256488 3.342501 1.543630 0.000000 25 C 6.405259 4.255152 2.394689 1.373880 0.000000 26 H 7.088460 5.279621 3.266571 2.075692 1.119984 27 C 7.402116 4.537752 3.410354 2.439641 1.544894 28 H 7.125604 3.898345 3.299009 2.748537 2.193310 29 H 8.349498 5.514210 4.293940 3.388766 2.213053 30 H 7.721242 4.829699 3.931887 2.700074 2.176604 31 H 6.385286 4.415009 2.417144 2.091866 1.119501 32 Br 2.898918 4.493876 4.270273 5.773713 6.433349 26 27 28 29 30 26 H 0.000000 27 C 2.142484 0.000000 28 H 3.075516 1.098945 0.000000 29 H 2.465147 1.100333 1.779759 0.000000 30 H 2.504012 1.099331 1.770917 1.781349 0.000000 31 H 1.764031 2.156832 2.530129 2.496105 3.075373 32 Br 7.176300 7.441771 7.074774 8.133963 8.127346 31 32 31 H 0.000000 32 Br 5.916981 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184348 0.620278 -1.786038 2 1 0 0.759338 0.350059 -2.281964 3 6 0 -0.091815 2.055982 -1.253274 4 1 0 0.161710 2.751899 -2.064104 5 1 0 -1.075366 2.356524 -0.869922 6 6 0 0.960309 2.151999 -0.138993 7 6 0 0.693128 1.169928 1.020663 8 6 0 0.405731 -0.246510 0.515988 9 6 0 -0.461021 -0.368223 -0.648987 10 1 0 -0.520185 -1.402988 -1.007963 11 6 0 0.267804 -1.307693 1.583129 12 1 0 1.060016 -1.236593 2.333008 13 1 0 -0.696273 -1.169143 2.090624 14 1 0 0.276006 -2.310898 1.149830 15 1 0 1.588928 1.123877 1.650030 16 6 0 -0.475947 1.656238 1.919047 17 1 0 -0.506788 1.099224 2.862237 18 1 0 -0.321527 2.713382 2.166644 19 1 0 -1.445518 1.536297 1.427494 20 1 0 1.006962 3.173070 0.262026 21 1 0 1.946301 1.924411 -0.560453 22 1 0 -0.982400 0.542604 -2.535760 23 1 0 -1.574838 -0.108010 -0.265563 24 8 0 -3.011782 0.312477 0.110172 25 6 0 -3.774900 -0.797168 0.381990 26 1 0 -4.370290 -0.682694 1.323675 27 6 0 -4.797829 -1.121820 -0.729278 28 1 0 -4.291063 -1.333430 -1.681165 29 1 0 -5.429702 -1.987389 -0.479757 30 1 0 -5.453570 -0.254791 -0.892962 31 1 0 -3.173125 -1.725277 0.554506 32 35 0 2.625399 -0.878229 -0.264209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9292708 0.3371847 0.3149639 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1074.1712390452 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999854 0.000634 -0.012290 0.011844 Ang= 1.96 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= 14891952. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1591 491. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1575 481. Error on total polarization charges = 0.01156 SCF Done: E(RB3LYP) = -3040.12922567 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19764500D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262602. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.56D+02 1.52D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.46D+01 1.19D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 9.05D-01 1.22D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.78D-03 6.31D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.76D-06 2.88D-04. 54 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.88D-09 4.91D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.88D-12 1.15D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.37D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 539 with 99 vectors. Isotropic polarizability for W= 0.000000 206.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000472532 -0.000070814 -0.000049394 2 1 -0.000178870 -0.000193755 0.000016756 3 6 0.000097501 0.000042026 0.000147585 4 1 0.000000422 -0.000033697 0.000013989 5 1 0.000147478 -0.000360248 -0.000038881 6 6 -0.000029196 -0.000136858 0.000036491 7 6 -0.000128956 -0.000184223 0.000203525 8 6 0.000309998 -0.000080062 -0.000121767 9 6 0.000246533 -0.000777271 -0.000396603 10 1 0.000138088 0.000700363 0.000099877 11 6 0.000040082 -0.000310077 0.000007290 12 1 -0.000030694 -0.000003057 -0.000079143 13 1 -0.000002855 -0.000157972 -0.000153076 14 1 -0.000000416 0.000030797 0.000065609 15 1 0.000180524 -0.000099615 0.000130365 16 6 -0.000240352 0.000854432 0.000027270 17 1 -0.000058458 -0.000028038 0.000107789 18 1 -0.000062764 -0.000007069 -0.000042379 19 1 -0.001095273 -0.000209883 -0.000490793 20 1 -0.000000398 -0.000051438 0.000042092 21 1 -0.000060181 -0.000008600 -0.000023541 22 1 0.000213377 0.000160488 -0.000111318 23 1 0.000523274 0.001916369 -0.000511561 24 8 -0.001157489 -0.000755790 0.000424074 25 6 0.001937776 -0.001725185 -0.000903247 26 1 -0.000146444 0.001179142 0.000095664 27 6 0.000228753 -0.000692348 0.000042672 28 1 0.000520836 0.000679749 0.000205078 29 1 -0.000023792 0.000203078 -0.000031618 30 1 -0.000488900 0.000317394 0.000466720 31 1 -0.000244333 -0.000234365 0.000591398 32 35 -0.000162733 0.000036524 0.000229079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001937776 RMS 0.000482896 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002514697 RMS 0.000504935 Search for a saddle point. Step number 30 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01958 -0.01020 0.00186 0.00245 0.00274 Eigenvalues --- 0.00344 0.00457 0.00561 0.00702 0.01214 Eigenvalues --- 0.01578 0.01788 0.02114 0.02985 0.03510 Eigenvalues --- 0.03892 0.04013 0.04088 0.04108 0.04327 Eigenvalues --- 0.04391 0.04505 0.04532 0.04560 0.04659 Eigenvalues --- 0.04762 0.04884 0.05136 0.05164 0.05441 Eigenvalues --- 0.05588 0.05684 0.05989 0.06126 0.06280 Eigenvalues --- 0.06436 0.07006 0.07209 0.07442 0.07717 Eigenvalues --- 0.08221 0.08774 0.10072 0.10540 0.11557 Eigenvalues --- 0.12083 0.12154 0.12459 0.12661 0.12895 Eigenvalues --- 0.13855 0.14755 0.15200 0.15953 0.16256 Eigenvalues --- 0.16918 0.17667 0.19043 0.19681 0.21879 Eigenvalues --- 0.23280 0.24173 0.24993 0.25584 0.25686 Eigenvalues --- 0.26824 0.27412 0.27554 0.27832 0.29655 Eigenvalues --- 0.30659 0.32511 0.32769 0.32916 0.32927 Eigenvalues --- 0.32957 0.33309 0.33342 0.33446 0.33526 Eigenvalues --- 0.33608 0.33691 0.33798 0.33840 0.34016 Eigenvalues --- 0.34434 0.34565 0.34595 0.35110 0.41558 Eigenvectors required to have negative eigenvalues: R25 R16 R18 A62 A49 1 -0.65872 0.54572 0.24243 0.17017 -0.13664 R14 D74 D59 D55 D57 1 -0.12402 0.10642 0.10044 -0.09347 -0.09108 RFO step: Lambda0=6.961107469D-07 Lambda=-1.03271985D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.23273182 RMS(Int)= 0.01358963 Iteration 2 RMS(Cart)= 0.05540450 RMS(Int)= 0.00110424 Iteration 3 RMS(Cart)= 0.00165082 RMS(Int)= 0.00093851 Iteration 4 RMS(Cart)= 0.00000422 RMS(Int)= 0.00093851 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00093851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07827 0.00001 0.00000 -0.00029 -0.00029 2.07799 R2 2.89914 -0.00014 0.00000 -0.00269 -0.00283 2.89631 R3 2.89478 -0.00008 0.00000 0.00220 0.00168 2.89646 R4 2.07440 -0.00020 0.00000 -0.00139 -0.00139 2.07301 R5 2.07528 0.00003 0.00000 0.00049 0.00049 2.07577 R6 2.07410 0.00011 0.00000 -0.00113 -0.00114 2.07297 R7 2.90170 0.00002 0.00000 -0.00019 0.00036 2.90207 R8 2.91573 0.00046 0.00000 0.00053 0.00108 2.91681 R9 2.07490 -0.00002 0.00000 0.00019 0.00019 2.07509 R10 2.07148 -0.00002 0.00000 0.00041 0.00041 2.07188 R11 2.89294 -0.00115 0.00000 -0.00506 -0.00498 2.88796 R12 2.07068 0.00003 0.00000 0.00033 0.00033 2.07101 R13 2.93384 0.00015 0.00000 0.00203 0.00203 2.93587 R14 2.75358 -0.00094 0.00000 -0.01004 -0.01060 2.74298 R15 2.85588 -0.00029 0.00000 0.00372 0.00372 2.85960 R16 4.60361 0.00024 0.00000 0.07792 0.07792 4.68153 R17 2.07277 -0.00008 0.00000 -0.00043 -0.00043 2.07234 R18 2.27970 -0.00055 0.00000 0.02016 0.02034 2.30004 R19 2.06575 -0.00004 0.00000 -0.00043 -0.00043 2.06532 R20 2.07542 0.00016 0.00000 -0.00069 -0.00069 2.07473 R21 2.06511 0.00002 0.00000 -0.00018 -0.00018 2.06494 R22 2.07080 -0.00005 0.00000 -0.00010 -0.00010 2.07070 R23 2.07242 -0.00005 0.00000 -0.00014 -0.00014 2.07228 R24 2.06671 0.00092 0.00000 0.00367 0.00367 2.07037 R25 2.91704 -0.00051 0.00000 -0.05483 -0.05497 2.86206 R26 2.59626 -0.00183 0.00000 0.00691 0.00691 2.60316 R27 2.11646 0.00042 0.00000 -0.00344 -0.00344 2.11302 R28 2.91943 -0.00066 0.00000 -0.00546 -0.00546 2.91397 R29 2.11555 0.00029 0.00000 -0.00025 -0.00025 2.11530 R30 2.07671 -0.00026 0.00000 -0.00093 -0.00093 2.07578 R31 2.07933 0.00008 0.00000 -0.00082 -0.00082 2.07851 R32 2.07743 -0.00071 0.00000 -0.00274 -0.00274 2.07469 A1 1.91216 0.00038 0.00000 0.00917 0.00936 1.92153 A2 1.90831 -0.00003 0.00000 0.00429 0.00431 1.91262 A3 1.87387 -0.00009 0.00000 0.00590 0.00578 1.87966 A4 1.93586 -0.00042 0.00000 -0.00366 -0.00456 1.93130 A5 1.92543 -0.00013 0.00000 -0.00396 -0.00375 1.92168 A6 1.90709 0.00031 0.00000 -0.01139 -0.01093 1.89615 A7 1.92896 0.00014 0.00000 0.00163 0.00150 1.93046 A8 1.90022 -0.00015 0.00000 -0.01220 -0.01211 1.88811 A9 1.93034 0.00000 0.00000 -0.00214 -0.00208 1.92826 A10 1.86631 -0.00010 0.00000 0.00353 0.00351 1.86982 A11 1.91557 0.00012 0.00000 0.00007 0.00028 1.91585 A12 1.92137 -0.00002 0.00000 0.00930 0.00905 1.93041 A13 1.96813 -0.00005 0.00000 0.00162 0.00154 1.96966 A14 1.93083 -0.00027 0.00000 0.00199 0.00189 1.93272 A15 1.90110 0.00026 0.00000 -0.00017 -0.00002 1.90108 A16 1.90155 0.00030 0.00000 -0.00049 -0.00057 1.90098 A17 1.88871 -0.00023 0.00000 -0.00386 -0.00373 1.88497 A18 1.87055 -0.00000 0.00000 0.00075 0.00073 1.87127 A19 1.95374 0.00023 0.00000 0.00599 0.00619 1.95993 A20 1.89323 -0.00050 0.00000 -0.00098 -0.00080 1.89243 A21 1.94544 0.00146 0.00000 0.00147 0.00107 1.94650 A22 1.87962 0.00058 0.00000 0.00343 0.00330 1.88292 A23 1.91688 -0.00186 0.00000 -0.01542 -0.01534 1.90154 A24 1.87172 0.00008 0.00000 0.00587 0.00592 1.87764 A25 2.04039 -0.00026 0.00000 -0.00551 -0.00674 2.03364 A26 2.01977 -0.00010 0.00000 -0.00629 -0.00638 2.01339 A27 1.74615 0.00050 0.00000 0.00284 0.00282 1.74897 A28 2.03936 0.00019 0.00000 0.03382 0.03451 2.07387 A29 1.83825 -0.00019 0.00000 -0.00900 -0.00872 1.82953 A30 1.69836 -0.00002 0.00000 -0.02974 -0.02970 1.66866 A31 2.01763 0.00062 0.00000 0.00283 0.00475 2.02238 A32 1.95582 0.00017 0.00000 -0.00120 -0.00025 1.95557 A33 1.83743 -0.00065 0.00000 -0.08171 -0.08034 1.75709 A34 1.95254 -0.00078 0.00000 0.00572 0.00303 1.95557 A35 1.85155 0.00009 0.00000 0.05443 0.05292 1.90447 A36 1.83145 0.00056 0.00000 0.01941 0.01784 1.84928 A37 1.95258 0.00012 0.00000 -0.01206 -0.01200 1.94058 A38 1.89423 -0.00022 0.00000 0.03258 0.03247 1.92669 A39 1.94329 0.00001 0.00000 0.00202 0.00182 1.94511 A40 1.88701 0.00005 0.00000 -0.02491 -0.02476 1.86225 A41 1.90314 -0.00004 0.00000 -0.00374 -0.00377 1.89937 A42 1.88138 0.00007 0.00000 0.00609 0.00574 1.88712 A43 1.93910 -0.00026 0.00000 0.00311 0.00311 1.94221 A44 1.90346 0.00023 0.00000 0.00195 0.00193 1.90539 A45 1.95319 -0.00011 0.00000 -0.00721 -0.00722 1.94597 A46 1.87509 0.00004 0.00000 -0.00044 -0.00045 1.87465 A47 1.88195 -0.00011 0.00000 0.01010 0.01011 1.89206 A48 1.90924 0.00022 0.00000 -0.00741 -0.00744 1.90181 A49 1.92325 -0.00166 0.00000 0.09963 0.09963 2.02289 A50 1.95959 0.00020 0.00000 -0.00167 -0.00167 1.95792 A51 1.97708 -0.00039 0.00000 -0.00431 -0.00432 1.97275 A52 1.98396 -0.00014 0.00000 0.00362 0.00358 1.98754 A53 1.84864 0.00122 0.00000 0.01193 0.01195 1.86059 A54 1.81412 -0.00023 0.00000 0.00055 0.00059 1.81470 A55 1.86769 -0.00057 0.00000 -0.00945 -0.00945 1.85824 A56 1.93712 -0.00127 0.00000 -0.00754 -0.00755 1.92957 A57 1.96322 -0.00009 0.00000 -0.00093 -0.00093 1.96228 A58 1.91380 0.00053 0.00000 0.00223 0.00223 1.91603 A59 1.88574 0.00059 0.00000 0.00266 0.00265 1.88839 A60 1.87335 0.00029 0.00000 0.00155 0.00155 1.87491 A61 1.88772 -0.00002 0.00000 0.00237 0.00237 1.89009 A62 3.07162 -0.00171 0.00000 -0.18743 -0.18463 2.88698 A63 3.07895 -0.00251 0.00000 -0.13524 -0.13415 2.94481 D1 0.97848 0.00001 0.00000 -0.00625 -0.00617 0.97231 D2 3.02345 -0.00012 0.00000 -0.00830 -0.00826 3.01519 D3 -1.14647 -0.00024 0.00000 -0.00600 -0.00614 -1.15261 D4 3.08679 -0.00005 0.00000 0.00277 0.00243 3.08922 D5 -1.15143 -0.00018 0.00000 0.00072 0.00035 -1.15108 D6 0.96183 -0.00029 0.00000 0.00302 0.00247 0.96430 D7 -1.08082 -0.00003 0.00000 -0.01666 -0.01672 -1.09754 D8 0.96415 -0.00016 0.00000 -0.01871 -0.01881 0.94534 D9 3.07741 -0.00028 0.00000 -0.01641 -0.01669 3.06072 D10 1.24487 -0.00015 0.00000 -0.00244 -0.00298 1.24189 D11 -1.02030 0.00024 0.00000 -0.01217 -0.01157 -1.03187 D12 -3.00145 -0.00014 0.00000 0.01134 0.01101 -2.99044 D13 -0.86571 -0.00033 0.00000 -0.01434 -0.01457 -0.88028 D14 -3.13088 0.00006 0.00000 -0.02407 -0.02316 3.12915 D15 1.17115 -0.00032 0.00000 -0.00056 -0.00058 1.17057 D16 -2.99205 -0.00010 0.00000 0.00058 0.00014 -2.99191 D17 1.02596 0.00029 0.00000 -0.00915 -0.00845 1.01752 D18 -0.95519 -0.00009 0.00000 0.01436 0.01413 -0.94106 D19 -0.97937 0.00042 0.00000 0.00761 0.00739 -0.97198 D20 -3.11384 0.00027 0.00000 0.00563 0.00564 -3.10820 D21 1.11762 0.00027 0.00000 0.00366 0.00366 1.12128 D22 -3.11219 0.00016 0.00000 0.00693 0.00669 -3.10549 D23 1.03653 0.00001 0.00000 0.00495 0.00495 1.04147 D24 -1.01520 0.00001 0.00000 0.00298 0.00296 -1.01224 D25 1.12130 0.00022 0.00000 -0.00295 -0.00320 1.11810 D26 -1.01317 0.00007 0.00000 -0.00493 -0.00495 -1.01812 D27 -3.06490 0.00007 0.00000 -0.00689 -0.00693 -3.07183 D28 0.84091 -0.00026 0.00000 -0.00937 -0.00917 0.83175 D29 2.91243 0.00027 0.00000 -0.00216 -0.00185 2.91058 D30 -1.31387 0.00091 0.00000 0.00528 0.00552 -1.30835 D31 2.99175 -0.00043 0.00000 -0.00606 -0.00610 2.98565 D32 -1.21992 0.00010 0.00000 0.00114 0.00121 -1.21870 D33 0.83696 0.00075 0.00000 0.00858 0.00859 0.84555 D34 -1.26318 -0.00040 0.00000 -0.00754 -0.00756 -1.27075 D35 0.80833 0.00014 0.00000 -0.00034 -0.00025 0.80808 D36 2.86521 0.00078 0.00000 0.00710 0.00713 2.87234 D37 -0.73465 0.00005 0.00000 0.00424 0.00473 -0.72992 D38 3.03933 0.00025 0.00000 -0.04146 -0.04095 2.99839 D39 1.23772 0.00004 0.00000 -0.00697 -0.00661 1.23111 D40 -2.81421 0.00016 0.00000 -0.00028 -0.00010 -2.81431 D41 0.95978 0.00036 0.00000 -0.04598 -0.04578 0.91400 D42 -0.84183 0.00014 0.00000 -0.01149 -0.01144 -0.85328 D43 1.43614 0.00073 0.00000 -0.00093 -0.00076 1.43538 D44 -1.07306 0.00094 0.00000 -0.04663 -0.04644 -1.11950 D45 -2.87467 0.00072 0.00000 -0.01214 -0.01210 -2.88677 D46 -2.90266 -0.00008 0.00000 -0.00903 -0.00902 -2.91168 D47 -0.83903 -0.00004 0.00000 -0.00649 -0.00648 -0.84551 D48 1.27579 0.00032 0.00000 -0.01915 -0.01912 1.25667 D49 1.20493 -0.00006 0.00000 -0.00656 -0.00664 1.19829 D50 -3.01463 -0.00002 0.00000 -0.00402 -0.00410 -3.01873 D51 -0.89980 0.00034 0.00000 -0.01668 -0.01675 -0.91655 D52 -0.83287 0.00019 0.00000 -0.00576 -0.00571 -0.83858 D53 1.23076 0.00024 0.00000 -0.00322 -0.00317 1.22759 D54 -2.93760 0.00059 0.00000 -0.01588 -0.01581 -2.95342 D55 0.76200 0.00044 0.00000 0.00771 0.00778 0.76978 D56 3.02876 0.00051 0.00000 0.01408 0.01478 3.04354 D57 -1.26690 0.00084 0.00000 0.07074 0.06960 -1.19730 D58 -3.01912 0.00013 0.00000 0.03911 0.03956 -2.97957 D59 -0.75237 0.00020 0.00000 0.04548 0.04656 -0.70581 D60 1.23516 0.00053 0.00000 0.10214 0.10138 1.33654 D61 -1.15772 0.00007 0.00000 0.01263 0.01302 -1.14470 D62 1.10904 0.00014 0.00000 0.01900 0.02002 1.12905 D63 3.09657 0.00047 0.00000 0.07567 0.07483 -3.11178 D64 -0.79730 -0.00024 0.00000 -0.01887 -0.01896 -0.81626 D65 1.28330 -0.00025 0.00000 -0.03594 -0.03622 1.24708 D66 -2.93181 -0.00029 0.00000 -0.00686 -0.00691 -2.93872 D67 2.97630 0.00013 0.00000 -0.04995 -0.05002 2.92629 D68 -1.22629 0.00012 0.00000 -0.06702 -0.06727 -1.29356 D69 0.84179 0.00008 0.00000 -0.03794 -0.03797 0.80383 D70 1.03344 0.00029 0.00000 -0.03312 -0.03282 1.00062 D71 3.11404 0.00029 0.00000 -0.05019 -0.05008 3.06396 D72 -1.10107 0.00025 0.00000 -0.02111 -0.02077 -1.12184 D73 2.43366 -0.00039 0.00000 -0.16242 -0.15884 2.27482 D74 -1.71243 -0.00014 0.00000 -0.21034 -0.21914 -1.93156 D75 0.38280 0.00011 0.00000 -0.09795 -0.09273 0.29008 D76 2.32793 -0.00058 0.00000 -0.00948 -0.00948 2.31845 D77 -1.86211 0.00087 0.00000 0.00177 0.00177 -1.86034 D78 0.27478 -0.00033 0.00000 -0.01151 -0.01152 0.26325 D79 1.06765 -0.00053 0.00000 -0.00196 -0.00195 1.06570 D80 -3.10040 -0.00074 0.00000 -0.00459 -0.00457 -3.10496 D81 -0.99911 -0.00045 0.00000 -0.00065 -0.00064 -0.99975 D82 -3.06017 0.00033 0.00000 0.00164 0.00165 -3.05852 D83 -0.94504 0.00012 0.00000 -0.00098 -0.00097 -0.94600 D84 1.15625 0.00041 0.00000 0.00295 0.00297 1.15921 D85 -1.13259 0.00035 0.00000 0.00347 0.00344 -1.12915 D86 0.98254 0.00015 0.00000 0.00085 0.00083 0.98337 D87 3.08382 0.00044 0.00000 0.00479 0.00476 3.08859 Item Value Threshold Converged? Maximum Force 0.002515 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 1.010014 0.001800 NO RMS Displacement 0.277476 0.001200 NO Predicted change in Energy=-1.867083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179476 0.123318 -0.113110 2 1 0 -0.200521 0.101138 0.986087 3 6 0 1.264881 0.015774 -0.614429 4 1 0 1.747714 -0.885084 -0.212035 5 1 0 1.241300 -0.090413 -1.705991 6 6 0 2.068212 1.260480 -0.209752 7 6 0 1.422618 2.575134 -0.696903 8 6 0 -0.073110 2.635380 -0.389173 9 6 0 -0.830489 1.417593 -0.613436 10 1 0 -1.870237 1.511807 -0.277799 11 6 0 -0.737294 3.967871 -0.659744 12 1 0 -0.148403 4.792950 -0.251172 13 1 0 -0.817800 4.142693 -1.740645 14 1 0 -1.742582 4.007112 -0.233262 15 1 0 1.906598 3.411275 -0.179508 16 6 0 1.632642 2.782353 -2.222227 17 1 0 1.385027 3.806754 -2.522216 18 1 0 2.688572 2.615146 -2.466336 19 1 0 1.017685 2.091634 -2.809645 20 1 0 3.094544 1.203362 -0.595992 21 1 0 2.134818 1.300633 0.883879 22 1 0 -0.768661 -0.728253 -0.475158 23 1 0 -0.883633 1.195677 -1.808981 24 8 0 -0.766796 0.498021 -3.148180 25 6 0 -1.888466 0.536969 -3.946892 26 1 0 -1.646899 0.824194 -5.000190 27 6 0 -2.626324 -0.815224 -4.017069 28 1 0 -2.970305 -1.119156 -3.019119 29 1 0 -3.498789 -0.783016 -4.686054 30 1 0 -1.942216 -1.593384 -4.380120 31 1 0 -2.646482 1.295881 -3.626820 32 35 0 -0.004587 2.894733 2.073619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099622 0.000000 3 C 1.532662 2.171715 0.000000 4 H 2.177320 2.490733 1.098451 0.000000 5 H 2.145123 3.059874 1.096968 1.766313 0.000000 6 C 2.520829 2.814472 1.535708 2.169371 2.178859 7 C 2.986457 3.404070 2.565543 3.509116 2.855920 8 C 2.529423 2.886166 2.950135 3.967423 3.300247 9 C 1.532740 2.165268 2.521046 3.480025 2.785690 10 H 2.194014 2.524945 3.490043 4.340389 3.780014 11 C 3.923080 4.236568 4.430556 5.470547 4.634559 12 H 4.671776 4.852487 4.995072 5.986390 5.281573 13 H 4.383116 4.914292 4.757876 5.847825 4.707471 14 H 4.188269 4.372802 5.012076 6.009676 5.278466 15 H 3.894455 4.093357 3.482870 4.299419 3.877446 16 C 3.847417 4.565379 3.220904 4.183803 2.944900 17 H 4.671099 5.343570 4.245659 5.242311 3.984319 18 H 4.469069 5.156192 3.494737 4.268336 3.161134 19 H 3.546656 4.455748 3.031382 4.017633 2.455481 20 H 3.481217 3.817764 2.181369 2.514554 2.518027 21 H 2.781369 2.627364 2.156984 2.475527 3.072590 22 H 1.096992 1.773672 2.169854 2.534950 2.441666 23 H 2.126446 3.078484 2.726764 3.715346 2.485956 24 O 3.114001 4.191700 3.283317 4.105690 2.541381 25 C 4.217776 5.231958 4.617418 5.403073 3.900088 26 H 5.150545 6.200834 5.326059 6.113220 4.475484 27 C 4.702002 5.635229 5.235455 5.797876 4.563436 28 H 4.216321 5.020209 5.000740 5.494927 4.529927 29 H 5.722858 6.620687 6.317337 6.895873 5.641713 30 H 4.925616 5.890763 5.201469 5.611613 4.420935 31 H 4.450526 5.356216 5.100190 5.977150 4.552609 32 Br 3.534560 3.004211 4.138304 4.752030 4.974815 6 7 8 9 10 6 C 0.000000 7 C 1.543510 0.000000 8 C 2.551039 1.528244 0.000000 9 C 2.930889 2.534436 1.451524 0.000000 10 H 3.947046 3.485572 2.122378 1.096633 0.000000 11 C 3.924706 2.570276 1.513236 2.552401 2.731610 12 H 4.170545 2.754178 2.163290 3.462588 3.705580 13 H 4.356587 2.926792 2.157089 2.949056 3.188903 14 H 4.697520 3.504856 2.166356 2.771653 2.498966 15 H 2.157071 1.095931 2.136637 3.413900 4.228726 16 C 2.560444 1.553597 2.508242 3.243115 4.203004 17 H 3.506814 2.202287 2.836927 3.776248 4.571754 18 H 2.704097 2.176036 3.455706 4.153452 5.175885 19 H 2.924700 2.204864 2.710015 2.948460 3.884139 20 H 1.098090 2.165011 3.482452 3.930913 4.984519 21 H 1.096393 2.151849 2.877004 3.323955 4.175471 22 H 3.474672 3.970295 3.435871 2.151185 2.504054 23 H 3.357845 2.908336 2.178428 1.217127 1.848741 24 O 4.153670 3.888019 3.558318 2.697146 3.237967 25 C 5.490445 5.067526 4.511785 3.606486 3.796430 26 H 6.077886 5.568304 5.197950 4.501362 4.777412 27 C 6.390843 6.237946 5.620249 4.449181 4.468655 28 H 6.240342 6.191789 5.422813 4.098929 3.955622 29 H 7.429984 7.170129 6.471777 5.343100 5.229828 30 H 6.451359 6.501134 6.107672 4.948719 5.145524 31 H 5.822881 5.174793 4.347282 3.520387 3.444578 32 Br 3.490138 3.132866 2.477358 3.175582 3.304891 11 12 13 14 15 11 C 0.000000 12 H 1.092923 0.000000 13 H 1.097902 1.757685 0.000000 14 H 1.092717 1.777433 1.773642 0.000000 15 H 2.744192 2.477336 3.224045 3.697895 0.000000 16 C 3.076264 3.331618 2.843784 4.104650 2.154830 17 H 2.828251 2.912324 2.361388 3.880901 2.432431 18 H 4.102462 4.206925 3.892900 5.153573 2.544580 19 H 3.349968 3.899059 2.952729 4.233897 3.073962 20 H 4.725415 4.849819 5.025567 5.602711 2.541565 21 H 4.212595 4.324086 4.866558 4.858731 2.374382 22 H 4.699854 5.560447 5.032890 4.840529 4.937622 23 H 3.004533 3.988447 2.948543 3.335394 3.917837 24 O 4.270016 5.217421 3.907351 4.665043 4.944401 25 C 4.888928 5.899113 4.360630 5.084704 6.071023 26 H 5.435950 6.367864 4.724878 5.732689 6.523749 27 C 6.141503 7.195394 5.747505 6.192990 7.289551 28 H 6.035796 7.111798 5.827078 5.962125 7.236877 29 H 6.812338 7.873034 6.334489 6.771776 8.192634 30 H 6.798572 7.813529 6.413557 6.971502 7.583213 31 H 4.425841 5.464878 3.873768 4.436671 6.090106 32 Br 3.026510 3.004757 4.094793 3.095111 2.999338 16 17 18 19 20 16 C 0.000000 17 H 1.095767 0.000000 18 H 1.096602 1.766999 0.000000 19 H 1.095593 1.777412 1.784317 0.000000 20 H 2.697222 3.662026 2.378262 3.162693 0.000000 21 H 3.477869 4.294685 3.641227 3.939009 1.766509 22 H 4.598136 5.421725 5.205340 4.073405 4.320889 23 H 3.003324 3.531748 3.899700 2.327892 4.159001 24 O 3.439893 3.996234 4.109342 2.416316 4.681999 25 C 4.518232 4.841172 5.240243 3.486550 6.041771 26 H 4.723014 4.922255 5.331438 3.674902 6.482438 27 C 5.856860 6.299857 6.513089 4.815236 6.964681 28 H 6.086373 6.593969 6.802461 5.124171 6.931669 29 H 6.716687 7.042716 7.399871 5.673012 8.009141 30 H 6.048403 6.609375 6.543584 4.980639 6.892776 31 H 4.742719 4.876238 5.616938 3.837593 6.492600 32 Br 4.598635 4.887178 5.286064 5.053343 4.426304 21 22 23 24 25 21 H 0.000000 22 H 3.793883 0.000000 23 H 4.046425 2.343887 0.000000 24 O 5.032003 2.940884 1.514539 0.000000 25 C 6.332957 3.861047 2.452396 1.377534 0.000000 26 H 7.010753 4.863878 3.302180 2.076273 1.118164 27 C 7.152944 4.000450 3.457795 2.436683 1.542007 28 H 6.866663 3.387002 3.343215 2.736307 2.184923 29 H 8.191659 5.018789 4.362547 3.386724 2.209494 30 H 7.259974 4.168262 3.938301 2.696899 2.174622 31 H 6.573223 4.190024 2.534209 2.097355 1.119366 32 Br 2.921248 4.495120 4.328290 5.795893 6.734582 26 27 28 29 30 26 H 0.000000 27 C 2.147905 0.000000 28 H 3.074517 1.098454 0.000000 29 H 2.472105 1.099898 1.780718 0.000000 30 H 2.513242 1.097881 1.770363 1.781352 0.000000 31 H 1.762896 2.146966 2.511287 2.483992 3.067785 32 Br 7.551364 7.598274 7.130412 8.451536 8.096193 31 32 31 H 0.000000 32 Br 6.483127 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426956 -0.137786 -1.660180 2 1 0 0.477826 -0.490324 -2.176181 3 6 0 -0.472832 1.394181 -1.665071 4 1 0 -0.408409 1.779615 -2.691659 5 1 0 -1.443361 1.708828 -1.262071 6 6 0 0.674593 1.968820 -0.821505 7 6 0 0.681760 1.432108 0.625669 8 6 0 0.528573 -0.087422 0.681274 9 6 0 -0.441795 -0.674563 -0.224582 10 1 0 -0.422202 -1.770614 -0.194728 11 6 0 0.719992 -0.708527 2.047828 12 1 0 1.614724 -0.316577 2.538042 13 1 0 -0.129024 -0.466330 2.700439 14 1 0 0.800536 -1.796431 1.984509 15 1 0 1.642000 1.690627 1.086291 16 6 0 -0.439562 2.083870 1.480950 17 1 0 -0.292327 1.884487 2.548317 18 1 0 -0.411286 3.171441 1.343376 19 1 0 -1.430006 1.714219 1.193368 20 1 0 0.625722 3.065483 -0.794268 21 1 0 1.629100 1.698014 -1.288044 22 1 0 -1.294973 -0.542722 -2.194937 23 1 0 -1.561380 -0.350269 0.125795 24 8 0 -2.970348 0.204836 0.103556 25 6 0 -3.950829 -0.621808 0.606464 26 1 0 -4.630520 -0.087629 1.315664 27 6 0 -4.848176 -1.229954 -0.490219 28 1 0 -4.252600 -1.843860 -1.179428 29 1 0 -5.649936 -1.858553 -0.075710 30 1 0 -5.309724 -0.427242 -1.080109 31 1 0 -3.555836 -1.480748 1.205783 32 35 0 2.731882 -0.783818 -0.211905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9889904 0.3196349 0.3089636 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1070.5579150398 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.40D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988403 0.148952 -0.021866 -0.019849 Ang= 17.47 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15309243. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1590 752. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 344. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2254 2130. Error on total polarization charges = 0.01211 SCF Done: E(RB3LYP) = -3040.12760330 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19760670D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262602. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.86D+02 1.63D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 5.23D+01 1.40D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 9.73D-01 1.23D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.94D-03 6.53D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 4.01D-06 2.93D-04. 55 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 3.08D-09 5.93D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 2.02D-12 1.29D-07. 1 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.53D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 539 with 99 vectors. Isotropic polarizability for W= 0.000000 211.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000710516 -0.000923326 0.000902979 2 1 -0.000027908 0.000214595 0.000029029 3 6 0.000590937 -0.000016550 -0.000277259 4 1 0.000098061 0.000030895 0.000473143 5 1 -0.000057806 0.000210949 0.000766561 6 6 -0.000312078 -0.000175244 0.000118145 7 6 0.000163671 -0.000064372 0.000114170 8 6 0.001116360 -0.000825299 -0.003907060 9 6 -0.001992900 0.000235588 0.001649748 10 1 -0.000225822 0.000728192 -0.000577043 11 6 -0.000316690 0.000266736 0.001021924 12 1 -0.000174739 -0.000170264 0.000886594 13 1 -0.000742201 -0.002953550 -0.001370741 14 1 -0.000150803 -0.000173395 -0.000289638 15 1 0.000242527 0.000001364 -0.000250159 16 6 -0.000127168 0.000248246 -0.000104286 17 1 -0.000184482 -0.000218724 0.000031293 18 1 0.000065132 0.000021502 -0.000000892 19 1 -0.000084114 -0.000080721 -0.000015277 20 1 0.000058671 -0.000018995 0.000022091 21 1 0.000118865 0.000144984 -0.000051281 22 1 0.000325321 0.000351584 0.000059149 23 1 0.001206404 0.000869994 -0.000699211 24 8 -0.001186784 0.002331877 -0.001718132 25 6 0.000342380 -0.000318693 0.001531989 26 1 -0.000079997 0.000576329 -0.000250840 27 6 0.000500199 -0.000691700 0.000098781 28 1 0.000072076 0.000374009 -0.000069675 29 1 -0.000072208 0.000087388 -0.000096780 30 1 -0.000184935 -0.000368777 -0.000046556 31 1 0.001140836 0.000461009 0.000681633 32 35 0.000589712 -0.000155633 0.001337602 ------------------------------------------------------------------- Cartesian Forces: Max 0.003907060 RMS 0.000811283 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005143479 RMS 0.001216354 Search for a saddle point. Step number 31 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02326 -0.00022 0.00166 0.00260 0.00319 Eigenvalues --- 0.00323 0.00500 0.00560 0.00879 0.01111 Eigenvalues --- 0.01604 0.01946 0.02830 0.03474 0.03761 Eigenvalues --- 0.03912 0.04026 0.04061 0.04156 0.04340 Eigenvalues --- 0.04414 0.04510 0.04513 0.04596 0.04740 Eigenvalues --- 0.04798 0.04910 0.05032 0.05316 0.05478 Eigenvalues --- 0.05563 0.05788 0.06070 0.06111 0.06304 Eigenvalues --- 0.06726 0.07027 0.07276 0.07497 0.07781 Eigenvalues --- 0.08842 0.09286 0.10211 0.10633 0.11882 Eigenvalues --- 0.12130 0.12230 0.12385 0.12503 0.13011 Eigenvalues --- 0.14083 0.14594 0.15164 0.15873 0.16293 Eigenvalues --- 0.16777 0.17692 0.19117 0.19847 0.22176 Eigenvalues --- 0.23341 0.24172 0.25210 0.25717 0.26100 Eigenvalues --- 0.27083 0.27463 0.27631 0.27867 0.29646 Eigenvalues --- 0.30613 0.32579 0.32777 0.32908 0.33017 Eigenvalues --- 0.33105 0.33281 0.33329 0.33411 0.33559 Eigenvalues --- 0.33620 0.33696 0.33807 0.33942 0.33954 Eigenvalues --- 0.34437 0.34528 0.35028 0.35256 0.40946 Eigenvectors required to have negative eigenvalues: R25 R16 R18 A49 R14 1 0.68173 -0.53674 -0.28175 0.12930 0.11983 A62 D59 D55 D43 D60 1 -0.10731 -0.10193 0.08178 -0.06349 -0.06267 RFO step: Lambda0=2.091874384D-04 Lambda=-3.71228110D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20262955 RMS(Int)= 0.03448557 Iteration 2 RMS(Cart)= 0.11729168 RMS(Int)= 0.00884168 Iteration 3 RMS(Cart)= 0.01566276 RMS(Int)= 0.00053144 Iteration 4 RMS(Cart)= 0.00025032 RMS(Int)= 0.00051573 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00051573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07799 0.00002 0.00000 0.00031 0.00031 2.07830 R2 2.89631 0.00054 0.00000 0.00407 0.00381 2.90012 R3 2.89646 0.00074 0.00000 -0.00330 -0.00350 2.89296 R4 2.07301 -0.00047 0.00000 0.00141 0.00141 2.07442 R5 2.07577 0.00019 0.00000 -0.00056 -0.00056 2.07521 R6 2.07297 -0.00074 0.00000 -0.00055 -0.00056 2.07241 R7 2.90207 -0.00026 0.00000 0.00043 0.00067 2.90274 R8 2.91681 0.00008 0.00000 -0.00010 0.00012 2.91693 R9 2.07509 0.00005 0.00000 0.00001 0.00001 2.07510 R10 2.07188 -0.00004 0.00000 0.00095 0.00095 2.07284 R11 2.88796 -0.00016 0.00000 0.00258 0.00279 2.89075 R12 2.07101 -0.00001 0.00000 -0.00054 -0.00054 2.07047 R13 2.93587 0.00004 0.00000 0.00001 0.00001 2.93588 R14 2.74298 -0.00353 0.00000 0.01103 0.01081 2.75380 R15 2.85960 -0.00211 0.00000 -0.00149 -0.00149 2.85811 R16 4.68153 0.00133 0.00000 -0.13086 -0.13086 4.55067 R17 2.07234 0.00010 0.00000 -0.00023 -0.00023 2.07211 R18 2.30004 -0.00023 0.00000 -0.02848 -0.02845 2.27159 R19 2.06532 0.00011 0.00000 0.00051 0.00051 2.06583 R20 2.07473 0.00093 0.00000 0.00199 0.00199 2.07672 R21 2.06494 0.00001 0.00000 0.00017 0.00017 2.06511 R22 2.07070 -0.00017 0.00000 -0.00008 -0.00008 2.07062 R23 2.07228 0.00006 0.00000 0.00040 0.00040 2.07268 R24 2.07037 0.00011 0.00000 0.00085 0.00085 2.07122 R25 2.86206 -0.00120 0.00000 0.04179 0.04176 2.90382 R26 2.60316 -0.00244 0.00000 -0.00909 -0.00909 2.59407 R27 2.11302 0.00037 0.00000 0.00639 0.00639 2.11941 R28 2.91397 0.00037 0.00000 0.00253 0.00253 2.91651 R29 2.11530 -0.00026 0.00000 0.00286 0.00286 2.11816 R30 2.07578 -0.00019 0.00000 -0.00137 -0.00137 2.07440 R31 2.07851 0.00012 0.00000 0.00081 0.00081 2.07931 R32 2.07469 0.00015 0.00000 0.00011 0.00011 2.07480 A1 1.92153 0.00022 0.00000 -0.00323 -0.00317 1.91836 A2 1.91262 -0.00054 0.00000 0.00511 0.00512 1.91774 A3 1.87966 0.00006 0.00000 -0.00872 -0.00881 1.87084 A4 1.93130 -0.00003 0.00000 -0.00067 -0.00109 1.93022 A5 1.92168 -0.00019 0.00000 -0.00112 -0.00095 1.92072 A6 1.89615 0.00048 0.00000 0.00861 0.00885 1.90500 A7 1.93046 -0.00022 0.00000 -0.00003 -0.00004 1.93042 A8 1.88811 -0.00026 0.00000 0.00918 0.00924 1.89735 A9 1.92826 0.00076 0.00000 0.00821 0.00816 1.93642 A10 1.86982 0.00029 0.00000 -0.00341 -0.00347 1.86635 A11 1.91585 0.00002 0.00000 0.00071 0.00080 1.91665 A12 1.93041 -0.00062 0.00000 -0.01507 -0.01519 1.91522 A13 1.96966 -0.00078 0.00000 -0.00104 -0.00130 1.96836 A14 1.93272 0.00009 0.00000 -0.00407 -0.00417 1.92855 A15 1.90108 0.00046 0.00000 0.00333 0.00357 1.90465 A16 1.90098 0.00036 0.00000 0.00069 0.00076 1.90175 A17 1.88497 0.00007 0.00000 0.00297 0.00304 1.88801 A18 1.87127 -0.00016 0.00000 -0.00174 -0.00178 1.86949 A19 1.95993 -0.00067 0.00000 -0.00955 -0.00927 1.95066 A20 1.89243 -0.00006 0.00000 0.00011 0.00029 1.89272 A21 1.94650 0.00067 0.00000 0.00714 0.00673 1.95324 A22 1.88292 0.00034 0.00000 0.00469 0.00449 1.88741 A23 1.90154 -0.00013 0.00000 0.00234 0.00245 1.90399 A24 1.87764 -0.00014 0.00000 -0.00465 -0.00460 1.87304 A25 2.03364 0.00162 0.00000 -0.00261 -0.00371 2.02994 A26 2.01339 0.00301 0.00000 0.00784 0.00642 2.01981 A27 1.74897 -0.00142 0.00000 0.01272 0.01249 1.76146 A28 2.07387 -0.00503 0.00000 -0.04345 -0.04331 2.03056 A29 1.82953 0.00095 0.00000 0.01798 0.01850 1.84803 A30 1.66866 0.00120 0.00000 0.03477 0.03506 1.70372 A31 2.02238 -0.00052 0.00000 0.00494 0.00595 2.02833 A32 1.95557 -0.00072 0.00000 0.00538 0.00584 1.96140 A33 1.75709 0.00476 0.00000 0.05593 0.05665 1.81375 A34 1.95557 0.00146 0.00000 -0.00509 -0.00666 1.94892 A35 1.90447 -0.00514 0.00000 -0.06234 -0.06299 1.84147 A36 1.84928 0.00023 0.00000 0.00306 0.00173 1.85101 A37 1.94058 0.00051 0.00000 0.01236 0.01242 1.95300 A38 1.92669 -0.00365 0.00000 -0.02985 -0.02994 1.89676 A39 1.94511 0.00028 0.00000 -0.00221 -0.00238 1.94273 A40 1.86225 0.00227 0.00000 0.02240 0.02254 1.88479 A41 1.89937 -0.00004 0.00000 0.00249 0.00246 1.90183 A42 1.88712 0.00075 0.00000 -0.00427 -0.00459 1.88253 A43 1.94221 -0.00002 0.00000 -0.00683 -0.00683 1.93539 A44 1.90539 0.00004 0.00000 0.00093 0.00091 1.90630 A45 1.94597 -0.00009 0.00000 0.00590 0.00589 1.95186 A46 1.87465 0.00007 0.00000 -0.00011 -0.00011 1.87453 A47 1.89206 -0.00002 0.00000 -0.00612 -0.00612 1.88594 A48 1.90181 0.00004 0.00000 0.00625 0.00622 1.90803 A49 2.02289 -0.00418 0.00000 -0.15749 -0.15749 1.86540 A50 1.95792 0.00007 0.00000 0.02176 0.02177 1.97969 A51 1.97275 0.00030 0.00000 -0.00269 -0.00276 1.97000 A52 1.98754 -0.00133 0.00000 -0.01721 -0.01722 1.97032 A53 1.86059 0.00024 0.00000 0.00032 0.00026 1.86085 A54 1.81470 -0.00019 0.00000 -0.00378 -0.00373 1.81098 A55 1.85824 0.00099 0.00000 0.00166 0.00159 1.85983 A56 1.92957 -0.00054 0.00000 -0.00926 -0.00926 1.92032 A57 1.96228 -0.00018 0.00000 -0.00136 -0.00137 1.96091 A58 1.91603 0.00070 0.00000 0.00823 0.00824 1.92427 A59 1.88839 0.00021 0.00000 0.00264 0.00262 1.89101 A60 1.87491 0.00000 0.00000 0.00275 0.00278 1.87768 A61 1.89009 -0.00018 0.00000 -0.00279 -0.00280 1.88729 A62 2.88698 0.00491 0.00000 0.14645 0.14767 3.03466 A63 2.94481 0.00484 0.00000 0.05797 0.05829 3.00310 D1 0.97231 0.00001 0.00000 -0.01663 -0.01657 0.95574 D2 3.01519 0.00008 0.00000 -0.01535 -0.01531 2.99988 D3 -1.15261 -0.00038 0.00000 -0.02303 -0.02310 -1.17571 D4 3.08922 -0.00054 0.00000 -0.01279 -0.01296 3.07626 D5 -1.15108 -0.00047 0.00000 -0.01151 -0.01170 -1.16278 D6 0.96430 -0.00093 0.00000 -0.01920 -0.01949 0.94481 D7 -1.09754 -0.00009 0.00000 -0.00322 -0.00324 -1.10078 D8 0.94534 -0.00002 0.00000 -0.00194 -0.00198 0.94336 D9 3.06072 -0.00048 0.00000 -0.00963 -0.00977 3.05095 D10 1.24189 0.00129 0.00000 0.01733 0.01696 1.25885 D11 -1.03187 0.00036 0.00000 0.01483 0.01528 -1.01659 D12 -2.99044 -0.00208 0.00000 -0.01942 -0.01960 -3.01005 D13 -0.88028 0.00139 0.00000 0.01842 0.01825 -0.86203 D14 3.12915 0.00046 0.00000 0.01592 0.01657 -3.13747 D15 1.17057 -0.00198 0.00000 -0.01833 -0.01832 1.15225 D16 -2.99191 0.00134 0.00000 0.01469 0.01439 -2.97752 D17 1.01752 0.00041 0.00000 0.01219 0.01271 1.03023 D18 -0.94106 -0.00203 0.00000 -0.02205 -0.02217 -0.96323 D19 -0.97198 0.00024 0.00000 -0.00329 -0.00331 -0.97529 D20 -3.10820 0.00027 0.00000 -0.00043 -0.00031 -3.10851 D21 1.12128 0.00014 0.00000 0.00206 0.00214 1.12342 D22 -3.10549 -0.00000 0.00000 -0.00915 -0.00924 -3.11474 D23 1.04147 0.00003 0.00000 -0.00629 -0.00624 1.03523 D24 -1.01224 -0.00010 0.00000 -0.00380 -0.00379 -1.01603 D25 1.11810 0.00001 0.00000 0.00375 0.00360 1.12170 D26 -1.01812 0.00004 0.00000 0.00661 0.00661 -1.01152 D27 -3.07183 -0.00009 0.00000 0.00910 0.00905 -3.06278 D28 0.83175 0.00013 0.00000 0.02061 0.02088 0.85263 D29 2.91058 0.00011 0.00000 0.02068 0.02100 2.93158 D30 -1.30835 0.00029 0.00000 0.01926 0.01953 -1.28882 D31 2.98565 -0.00003 0.00000 0.01516 0.01520 3.00085 D32 -1.21870 -0.00006 0.00000 0.01523 0.01532 -1.20339 D33 0.84555 0.00013 0.00000 0.01382 0.01384 0.85940 D34 -1.27075 -0.00000 0.00000 0.01507 0.01514 -1.25560 D35 0.80808 -0.00002 0.00000 0.01514 0.01526 0.82334 D36 2.87234 0.00016 0.00000 0.01372 0.01379 2.88613 D37 -0.72992 -0.00146 0.00000 -0.02309 -0.02290 -0.75282 D38 2.99839 0.00091 0.00000 0.05348 0.05416 3.05254 D39 1.23111 -0.00055 0.00000 0.00502 0.00535 1.23646 D40 -2.81431 -0.00120 0.00000 -0.02054 -0.02060 -2.83491 D41 0.91400 0.00117 0.00000 0.05603 0.05646 0.97045 D42 -0.85328 -0.00030 0.00000 0.00757 0.00765 -0.84563 D43 1.43538 -0.00116 0.00000 -0.01884 -0.01891 1.41647 D44 -1.11950 0.00121 0.00000 0.05773 0.05814 -1.06135 D45 -2.88677 -0.00025 0.00000 0.00927 0.00934 -2.87744 D46 -2.91168 -0.00036 0.00000 0.02408 0.02413 -2.88755 D47 -0.84551 -0.00026 0.00000 0.02040 0.02045 -0.82506 D48 1.25667 -0.00025 0.00000 0.03257 0.03263 1.28930 D49 1.19829 0.00013 0.00000 0.02969 0.02958 1.22787 D50 -3.01873 0.00022 0.00000 0.02601 0.02589 -2.99284 D51 -0.91655 0.00024 0.00000 0.03818 0.03808 -0.87847 D52 -0.83858 -0.00013 0.00000 0.02544 0.02549 -0.81308 D53 1.22759 -0.00004 0.00000 0.02176 0.02181 1.24940 D54 -2.95342 -0.00002 0.00000 0.03393 0.03399 -2.91942 D55 0.76978 0.00042 0.00000 0.00783 0.00774 0.77752 D56 3.04354 0.00030 0.00000 0.01532 0.01532 3.05886 D57 -1.19730 -0.00179 0.00000 -0.02329 -0.02383 -1.22113 D58 -2.97957 0.00085 0.00000 -0.05307 -0.05240 -3.03197 D59 -0.70581 0.00074 0.00000 -0.04557 -0.04481 -0.75062 D60 1.33654 -0.00135 0.00000 -0.08419 -0.08397 1.25257 D61 -1.14470 0.00079 0.00000 -0.01758 -0.01736 -1.16206 D62 1.12905 0.00068 0.00000 -0.01008 -0.00977 1.11928 D63 -3.11178 -0.00141 0.00000 -0.04870 -0.04892 3.12248 D64 -0.81626 0.00018 0.00000 0.00150 0.00157 -0.81469 D65 1.24708 0.00099 0.00000 0.01806 0.01797 1.26505 D66 -2.93872 -0.00033 0.00000 -0.00880 -0.00869 -2.94741 D67 2.92629 0.00017 0.00000 0.06495 0.06463 2.99091 D68 -1.29356 0.00098 0.00000 0.08152 0.08102 -1.21254 D69 0.80383 -0.00034 0.00000 0.05466 0.05437 0.85819 D70 1.00062 -0.00015 0.00000 0.03543 0.03581 1.03643 D71 3.06396 0.00066 0.00000 0.05199 0.05221 3.11617 D72 -1.12184 -0.00065 0.00000 0.02513 0.02555 -1.09629 D73 2.27482 0.00022 0.00000 0.16643 0.16797 2.44278 D74 -1.93156 0.00232 0.00000 0.22546 0.22103 -1.71053 D75 0.29008 -0.00220 0.00000 0.11425 0.11713 0.40721 D76 2.31845 -0.00056 0.00000 -0.38740 -0.38749 1.93096 D77 -1.86034 0.00002 0.00000 -0.37294 -0.37295 -2.23329 D78 0.26325 0.00056 0.00000 -0.38612 -0.38601 -0.12276 D79 1.06570 -0.00026 0.00000 -0.04324 -0.04325 1.02245 D80 -3.10496 -0.00051 0.00000 -0.04733 -0.04733 3.13089 D81 -0.99975 -0.00037 0.00000 -0.04608 -0.04607 -1.04582 D82 -3.05852 0.00018 0.00000 -0.01727 -0.01729 -3.07581 D83 -0.94600 -0.00006 0.00000 -0.02136 -0.02136 -0.96736 D84 1.15921 0.00008 0.00000 -0.02011 -0.02011 1.13911 D85 -1.12915 0.00050 0.00000 -0.02069 -0.02070 -1.14985 D86 0.98337 0.00026 0.00000 -0.02478 -0.02477 0.95860 D87 3.08859 0.00039 0.00000 -0.02353 -0.02352 3.06507 Item Value Threshold Converged? Maximum Force 0.005143 0.000450 NO RMS Force 0.001216 0.000300 NO Maximum Displacement 1.291053 0.001800 NO RMS Displacement 0.312363 0.001200 NO Predicted change in Energy=-2.105229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042964 0.077551 0.099582 2 1 0 -0.088404 0.157305 1.195533 3 6 0 1.420138 0.021503 -0.360226 4 1 0 1.954260 -0.791966 0.148621 5 1 0 1.443272 -0.203362 -1.433348 6 6 0 2.130793 1.357158 -0.094736 7 6 0 1.413033 2.556538 -0.749653 8 6 0 -0.086219 2.555197 -0.445866 9 6 0 -0.762932 1.267990 -0.539260 10 1 0 -1.811611 1.338353 -0.226754 11 6 0 -0.858030 3.756852 -0.943689 12 1 0 -0.351105 4.695140 -0.703467 13 1 0 -0.947298 3.689522 -2.036939 14 1 0 -1.867507 3.781436 -0.525857 15 1 0 1.842143 3.480124 -0.345560 16 6 0 1.619503 2.585596 -2.289201 17 1 0 1.333165 3.558724 -2.703499 18 1 0 2.682168 2.433208 -2.513984 19 1 0 1.027632 1.813792 -2.794493 20 1 0 3.166780 1.320154 -0.456919 21 1 0 2.173161 1.532939 0.987157 22 1 0 -0.561089 -0.848932 -0.180068 23 1 0 -0.782457 0.999379 -1.710775 24 8 0 -0.766269 0.403604 -3.127124 25 6 0 -1.972806 0.713637 -3.703763 26 1 0 -1.890603 1.462335 -4.534761 27 6 0 -2.691893 -0.519597 -4.290255 28 1 0 -2.862482 -1.265083 -3.502757 29 1 0 -3.662559 -0.263142 -4.740539 30 1 0 -2.070212 -0.990086 -5.063316 31 1 0 -2.689654 1.189942 -2.985684 32 35 0 -0.078411 3.127544 1.893228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099788 0.000000 3 C 1.534676 2.171296 0.000000 4 H 2.178846 2.483871 1.098154 0.000000 5 H 2.153529 3.063842 1.096673 1.763573 0.000000 6 C 2.529896 2.833598 1.536063 2.170050 2.167900 7 C 2.997750 3.434295 2.564782 3.508889 2.843484 8 C 2.537344 2.905870 2.948906 3.964904 3.305164 9 C 1.530888 2.167513 2.520233 3.478467 2.798500 10 H 2.196413 2.527295 3.492293 4.342920 3.798292 11 C 3.910243 4.257386 4.413990 5.458375 4.606413 12 H 4.697017 4.926171 5.009790 6.012411 5.267621 13 H 4.292887 4.864477 4.676589 5.768834 4.608003 14 H 4.175990 4.388931 4.997313 5.998069 5.259601 15 H 3.915262 4.140423 3.484302 4.302038 3.861405 16 C 3.841923 4.577872 3.214851 4.178871 2.922640 17 H 4.676490 5.365907 4.243869 5.239165 3.972240 18 H 4.450415 5.159101 3.470982 4.245122 3.107111 19 H 3.540675 4.462039 3.048281 4.038630 2.468680 20 H 3.486576 3.831323 2.178670 2.509569 2.498999 21 H 2.795917 2.655272 2.160306 2.481178 3.066973 22 H 1.097738 1.768678 2.171491 2.537373 2.450497 23 H 2.161946 3.104420 2.762544 3.762432 2.545078 24 O 3.322817 4.382411 3.547126 4.422801 2.849448 25 C 4.312115 5.278597 4.813561 5.703469 4.203006 26 H 5.177696 6.147137 5.519398 6.465208 4.848508 27 C 5.161791 6.109846 5.713731 6.431527 5.036021 28 H 4.767515 5.638495 5.465495 6.062788 4.893794 29 H 6.053455 6.941780 6.715800 7.465400 6.083633 30 H 5.648460 6.664627 5.943477 6.587861 5.112746 31 H 4.214410 5.031443 5.014846 5.942875 4.629484 32 Br 3.538485 3.051098 4.119611 4.747416 4.947379 6 7 8 9 10 6 C 0.000000 7 C 1.543571 0.000000 8 C 2.544353 1.529720 0.000000 9 C 2.929027 2.537606 1.457246 0.000000 10 H 3.944659 3.486507 2.122663 1.096512 0.000000 11 C 3.925852 2.576068 1.512447 2.523300 2.696748 12 H 4.203867 2.772712 2.171608 3.455709 3.691660 13 H 4.322814 2.917519 2.135337 2.853218 3.090599 14 H 4.695678 3.508903 2.164035 2.745483 2.461959 15 H 2.157131 1.095645 2.141058 3.423079 4.236887 16 C 2.566351 1.553603 2.511631 3.236414 4.193071 17 H 3.505531 2.197332 2.849319 3.784840 4.577546 18 H 2.704563 2.176873 3.457739 4.138355 5.159862 19 H 2.951977 2.209428 2.703034 2.930887 3.857542 20 H 1.098096 2.165634 3.479576 3.930921 4.983742 21 H 1.096898 2.154544 2.864151 3.319757 4.170115 22 H 3.481428 3.977287 3.447353 2.156645 2.519961 23 H 3.350615 2.858090 2.122572 1.202074 1.837492 24 O 4.300885 3.877737 3.504420 2.728409 3.221590 25 C 5.502611 4.856640 4.190996 3.432956 3.536360 26 H 5.991370 5.141822 4.601001 4.156133 4.310514 27 C 6.662049 6.232887 5.569849 4.581083 4.553999 28 H 6.589655 6.361163 5.625545 4.427966 4.314441 29 H 7.600776 7.045523 6.259190 5.329442 5.134690 30 H 6.916993 6.581734 6.150293 5.222545 5.374089 31 H 5.623367 4.868209 3.884903 3.115019 2.899082 32 Br 3.459313 3.087924 2.408112 3.137436 3.271011 11 12 13 14 15 11 C 0.000000 12 H 1.093190 0.000000 13 H 1.098953 1.773376 0.000000 14 H 1.092809 1.779291 1.771610 0.000000 15 H 2.779437 2.532725 3.268882 3.726231 0.000000 16 C 3.052934 3.293634 2.805487 4.086398 2.151160 17 H 2.817360 2.851023 2.379479 3.877631 2.413527 18 H 4.092781 4.194646 3.870261 5.144891 2.550243 19 H 3.279737 3.817783 2.827118 4.171350 3.072029 20 H 4.730067 4.881273 5.003599 5.604168 2.536244 21 H 4.226354 4.385161 4.851110 4.865382 2.382694 22 H 4.678091 5.572681 4.918810 4.823547 4.954153 23 H 2.863178 3.854787 2.714853 3.212663 3.860885 24 O 4.002509 4.946085 3.466775 4.403301 4.899580 25 C 4.256981 5.242524 3.561721 4.418321 5.786606 26 H 4.384839 5.244035 3.476967 4.631422 5.962740 27 C 5.731542 6.748171 5.083082 5.774875 7.219132 28 H 5.982181 7.047503 5.510414 5.943001 7.390424 29 H 6.200145 7.200572 5.505056 6.111004 7.976818 30 H 6.401104 7.367863 5.684947 6.587643 7.585942 31 H 3.756810 4.792050 3.191210 3.666404 5.722969 32 Br 3.008643 3.045413 4.064111 3.079028 2.970692 16 17 18 19 20 16 C 0.000000 17 H 1.095723 0.000000 18 H 1.096816 1.767063 0.000000 19 H 1.096044 1.773814 1.788812 0.000000 20 H 2.711580 3.663395 2.388568 3.206850 0.000000 21 H 3.485562 4.293057 3.650693 3.961311 1.765760 22 H 4.582511 5.420639 5.170911 4.055780 4.321873 23 H 2.935997 3.465776 3.834663 2.261446 4.155903 24 O 3.339927 3.813379 4.048079 2.305939 4.841377 25 C 4.290676 4.474873 5.103066 3.322611 6.109436 26 H 4.315681 4.259231 5.092776 3.415868 6.498164 27 C 5.677550 5.945720 6.383943 4.638629 7.239006 28 H 6.032299 6.442932 6.737816 5.011397 7.232743 29 H 6.482634 6.611614 7.244543 5.486223 8.215601 30 H 5.839111 6.151697 6.387734 4.754570 7.347257 31 H 4.582769 4.676947 5.533957 3.774118 6.380395 32 Br 4.546354 4.827873 5.246562 4.992394 4.395579 21 22 23 24 25 21 H 0.000000 22 H 3.809442 0.000000 23 H 4.037227 2.410046 0.000000 24 O 5.181018 3.208751 1.536637 0.000000 25 C 6.313876 4.104997 2.338927 1.372722 0.000000 26 H 6.856438 5.106165 3.068748 2.089613 1.121545 27 C 7.465436 4.641382 3.550627 2.431708 1.543348 28 H 7.303831 4.063232 3.558860 2.705499 2.178821 29 H 8.371860 5.546185 4.366740 3.381739 2.210038 30 H 7.808975 5.113071 4.105583 2.718728 2.181867 31 H 6.288727 4.069310 2.301979 2.082725 1.120881 32 Br 2.904016 4.510420 4.244244 5.752993 6.382945 26 27 28 29 30 26 H 0.000000 27 C 2.151721 0.000000 28 H 3.073823 1.097726 0.000000 29 H 2.481823 1.100326 1.782165 0.000000 30 H 2.515154 1.097939 1.771626 1.779944 0.000000 31 H 1.764177 2.150449 2.514832 2.477400 3.074538 32 Br 6.883023 7.639855 7.494189 8.267390 8.325602 31 32 31 H 0.000000 32 Br 5.863163 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204846 0.716738 -1.738572 2 1 0 0.733206 0.527747 -2.280674 3 6 0 -0.162414 2.106626 -1.089233 4 1 0 0.058582 2.877232 -1.839746 5 1 0 -1.154160 2.334232 -0.680178 6 6 0 0.885442 2.156832 0.032804 7 6 0 0.660825 1.073537 1.109202 8 6 0 0.450781 -0.308463 0.487912 9 6 0 -0.420770 -0.366460 -0.678536 10 1 0 -0.451736 -1.373594 -1.111043 11 6 0 0.341778 -1.457823 1.464940 12 1 0 1.125159 -1.421232 2.226544 13 1 0 -0.630005 -1.395719 1.974330 14 1 0 0.390165 -2.421361 0.951632 15 1 0 1.550431 1.029092 1.747216 16 6 0 -0.548779 1.408135 2.024944 17 1 0 -0.541705 0.783685 2.925289 18 1 0 -0.477420 2.453243 2.350003 19 1 0 -1.504347 1.252595 1.511126 20 1 0 0.886115 3.143672 0.514428 21 1 0 1.882476 2.007994 -0.399579 22 1 0 -1.019278 0.669203 -2.473057 23 1 0 -1.527786 -0.148595 -0.263770 24 8 0 -2.976902 0.264772 0.036968 25 6 0 -3.690902 -0.892636 0.223994 26 1 0 -4.020063 -1.047010 1.284977 27 6 0 -4.963126 -0.960034 -0.647112 28 1 0 -4.696174 -0.882105 -1.709029 29 1 0 -5.522964 -1.895558 -0.498474 30 1 0 -5.630655 -0.121055 -0.410489 31 1 0 -3.096091 -1.814067 -0.007393 32 35 0 2.667815 -0.786723 -0.321426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9692533 0.3322347 0.3127447 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1076.5543271561 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.980780 -0.193839 0.017297 0.014070 Ang= -22.50 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= 14572848. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2181. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1717 335. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2181. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-13 for 1439 1401. Error on total polarization charges = 0.01175 SCF Done: E(RB3LYP) = -3040.12928646 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19764804D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262602. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.38D+02 1.46D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.28D+01 1.27D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.67D-01 1.10D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.69D-03 6.40D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.45D-06 2.90D-04. 54 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.54D-09 4.64D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.58D-12 1.56D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.14D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 539 with 99 vectors. Isotropic polarizability for W= 0.000000 204.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289382 0.000071156 0.000204843 2 1 0.000078918 0.000429631 0.000124448 3 6 0.000564526 0.000160356 0.000216746 4 1 0.000057179 0.000009657 0.000223803 5 1 -0.000222116 -0.000471500 -0.000265069 6 6 -0.000122667 0.000071899 0.000158401 7 6 0.000095383 -0.000093499 -0.000194335 8 6 0.000101143 0.000449378 0.000460840 9 6 -0.000646165 -0.000599552 -0.000409868 10 1 -0.000010581 -0.000045843 -0.000073283 11 6 0.000086963 0.000030572 -0.000392577 12 1 0.000077355 -0.000002963 0.000006998 13 1 -0.000198446 -0.000054635 0.000286074 14 1 0.000027947 -0.000025666 0.000085676 15 1 -0.000010360 0.000086048 0.000423449 16 6 0.000381948 -0.000012938 0.000125798 17 1 0.000038643 -0.000014636 -0.000010348 18 1 0.000046574 -0.000020615 0.000088409 19 1 -0.000063870 0.000352973 0.000075509 20 1 0.000009514 0.000015816 -0.000001715 21 1 -0.000157223 0.000009956 -0.000292407 22 1 0.000071263 0.000187861 -0.000026494 23 1 0.000232757 -0.000300446 0.000683011 24 8 -0.000665209 0.000375481 -0.001252768 25 6 0.000101654 -0.000848062 -0.000229679 26 1 -0.000097115 0.000100932 -0.000053367 27 6 -0.000126292 0.000676925 -0.000157374 28 1 -0.000132056 -0.000216407 0.000105867 29 1 0.000000890 -0.000042823 0.000011540 30 1 0.000144311 -0.000333858 0.000101449 31 1 -0.000168373 0.000157364 -0.000225791 32 35 0.000214122 -0.000102564 0.000202213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001252768 RMS 0.000289386 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001883913 RMS 0.000363179 Search for a saddle point. Step number 32 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01831 0.00063 0.00238 0.00330 0.00338 Eigenvalues --- 0.00429 0.00525 0.00537 0.00992 0.01421 Eigenvalues --- 0.01644 0.02080 0.02744 0.03515 0.03865 Eigenvalues --- 0.04013 0.04036 0.04166 0.04302 0.04423 Eigenvalues --- 0.04466 0.04534 0.04624 0.04644 0.04745 Eigenvalues --- 0.04837 0.04979 0.05121 0.05409 0.05637 Eigenvalues --- 0.05749 0.05968 0.06390 0.06466 0.06831 Eigenvalues --- 0.06993 0.07033 0.07241 0.07627 0.07806 Eigenvalues --- 0.08609 0.09463 0.10420 0.10649 0.12135 Eigenvalues --- 0.12252 0.12396 0.12583 0.12915 0.13113 Eigenvalues --- 0.14055 0.14724 0.15164 0.16163 0.16346 Eigenvalues --- 0.17073 0.17817 0.18932 0.20293 0.23042 Eigenvalues --- 0.23785 0.24269 0.25044 0.25729 0.25885 Eigenvalues --- 0.26502 0.27278 0.27445 0.27962 0.29706 Eigenvalues --- 0.30520 0.32503 0.32797 0.32931 0.32962 Eigenvalues --- 0.33097 0.33282 0.33350 0.33417 0.33541 Eigenvalues --- 0.33561 0.33649 0.33820 0.33886 0.33948 Eigenvalues --- 0.34349 0.34446 0.35016 0.35373 0.42009 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 -0.64595 0.58693 0.24324 -0.12427 0.11363 D55 A62 D57 D13 D64 1 -0.09828 0.08173 -0.07520 0.07469 0.07092 RFO step: Lambda0=1.942310228D-05 Lambda=-5.46592623D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09576347 RMS(Int)= 0.00876462 Iteration 2 RMS(Cart)= 0.02771844 RMS(Int)= 0.00051245 Iteration 3 RMS(Cart)= 0.00073488 RMS(Int)= 0.00001271 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07830 0.00016 0.00000 -0.00025 -0.00025 2.07805 R2 2.90012 0.00009 0.00000 0.00020 0.00019 2.90031 R3 2.89296 0.00030 0.00000 0.00053 0.00054 2.89350 R4 2.07442 -0.00019 0.00000 -0.00117 -0.00117 2.07325 R5 2.07521 0.00012 0.00000 0.00033 0.00033 2.07554 R6 2.07241 0.00034 0.00000 0.00150 0.00150 2.07391 R7 2.90274 -0.00014 0.00000 -0.00064 -0.00066 2.90208 R8 2.91693 -0.00024 0.00000 -0.00089 -0.00091 2.91602 R9 2.07510 0.00001 0.00000 -0.00004 -0.00004 2.07506 R10 2.07284 -0.00029 0.00000 -0.00113 -0.00113 2.07171 R11 2.89075 0.00038 0.00000 -0.00177 -0.00176 2.88899 R12 2.07047 0.00022 0.00000 0.00049 0.00049 2.07096 R13 2.93588 -0.00020 0.00000 -0.00061 -0.00061 2.93527 R14 2.75380 0.00108 0.00000 -0.00215 -0.00213 2.75166 R15 2.85811 -0.00003 0.00000 -0.00156 -0.00156 2.85655 R16 4.55067 0.00017 0.00000 0.04443 0.04443 4.59510 R17 2.07211 -0.00001 0.00000 0.00003 0.00003 2.07213 R18 2.27159 0.00107 0.00000 0.00698 0.00698 2.27857 R19 2.06583 0.00004 0.00000 0.00026 0.00026 2.06609 R20 2.07672 -0.00026 0.00000 -0.00028 -0.00028 2.07644 R21 2.06511 -0.00000 0.00000 -0.00011 -0.00011 2.06500 R22 2.07062 -0.00002 0.00000 0.00002 0.00002 2.07064 R23 2.07268 0.00003 0.00000 -0.00031 -0.00031 2.07237 R24 2.07122 -0.00024 0.00000 -0.00126 -0.00126 2.06996 R25 2.90382 0.00158 0.00000 -0.00801 -0.00801 2.89581 R26 2.59407 0.00033 0.00000 0.00083 0.00083 2.59490 R27 2.11941 0.00010 0.00000 -0.00130 -0.00130 2.11811 R28 2.91651 -0.00003 0.00000 -0.00120 -0.00120 2.91531 R29 2.11816 0.00003 0.00000 -0.00030 -0.00030 2.11786 R30 2.07440 0.00025 0.00000 0.00196 0.00196 2.07637 R31 2.07931 -0.00001 0.00000 -0.00012 -0.00012 2.07919 R32 2.07480 0.00015 0.00000 0.00078 0.00078 2.07559 A1 1.91836 -0.00032 0.00000 -0.00090 -0.00090 1.91746 A2 1.91774 -0.00040 0.00000 -0.00833 -0.00833 1.90941 A3 1.87084 0.00027 0.00000 0.00339 0.00339 1.87424 A4 1.93022 0.00090 0.00000 0.00467 0.00467 1.93489 A5 1.92072 -0.00017 0.00000 0.00017 0.00016 1.92089 A6 1.90500 -0.00031 0.00000 0.00091 0.00089 1.90589 A7 1.93042 0.00026 0.00000 -0.00200 -0.00200 1.92842 A8 1.89735 -0.00011 0.00000 -0.00036 -0.00036 1.89698 A9 1.93642 -0.00065 0.00000 -0.00177 -0.00179 1.93463 A10 1.86635 -0.00012 0.00000 -0.00070 -0.00070 1.86565 A11 1.91665 -0.00007 0.00000 -0.00253 -0.00254 1.91412 A12 1.91522 0.00072 0.00000 0.00755 0.00756 1.92278 A13 1.96836 0.00074 0.00000 0.00462 0.00459 1.97296 A14 1.92855 -0.00006 0.00000 0.00131 0.00131 1.92986 A15 1.90465 -0.00035 0.00000 -0.00355 -0.00353 1.90112 A16 1.90175 -0.00015 0.00000 0.00042 0.00042 1.90217 A17 1.88801 -0.00037 0.00000 -0.00385 -0.00384 1.88417 A18 1.86949 0.00015 0.00000 0.00075 0.00075 1.87024 A19 1.95066 -0.00038 0.00000 0.00228 0.00227 1.95293 A20 1.89272 -0.00007 0.00000 -0.00284 -0.00284 1.88988 A21 1.95324 0.00013 0.00000 0.00175 0.00175 1.95499 A22 1.88741 -0.00003 0.00000 -0.00171 -0.00171 1.88570 A23 1.90399 0.00049 0.00000 -0.00141 -0.00141 1.90258 A24 1.87304 -0.00014 0.00000 0.00180 0.00180 1.87484 A25 2.02994 0.00047 0.00000 0.00395 0.00391 2.03385 A26 2.01981 -0.00001 0.00000 0.00136 0.00128 2.02109 A27 1.76146 -0.00045 0.00000 -0.00816 -0.00816 1.75330 A28 2.03056 -0.00030 0.00000 0.00616 0.00610 2.03666 A29 1.84803 -0.00007 0.00000 -0.00551 -0.00548 1.84255 A30 1.70372 0.00028 0.00000 -0.00398 -0.00396 1.69976 A31 2.02833 -0.00122 0.00000 -0.00693 -0.00694 2.02139 A32 1.96140 0.00029 0.00000 -0.00118 -0.00119 1.96021 A33 1.81375 0.00051 0.00000 0.00840 0.00841 1.82216 A34 1.94892 0.00027 0.00000 0.00021 0.00018 1.94909 A35 1.84147 0.00091 0.00000 0.00914 0.00915 1.85063 A36 1.85101 -0.00065 0.00000 -0.00845 -0.00844 1.84257 A37 1.95300 -0.00007 0.00000 -0.00030 -0.00030 1.95270 A38 1.89676 0.00011 0.00000 0.00001 0.00001 1.89677 A39 1.94273 -0.00011 0.00000 -0.00040 -0.00040 1.94233 A40 1.88479 0.00005 0.00000 0.00078 0.00078 1.88557 A41 1.90183 0.00007 0.00000 0.00040 0.00040 1.90224 A42 1.88253 -0.00004 0.00000 -0.00047 -0.00047 1.88206 A43 1.93539 0.00003 0.00000 0.00069 0.00069 1.93607 A44 1.90630 -0.00012 0.00000 0.00107 0.00107 1.90737 A45 1.95186 0.00004 0.00000 -0.00117 -0.00117 1.95069 A46 1.87453 0.00003 0.00000 0.00122 0.00122 1.87575 A47 1.88594 -0.00009 0.00000 -0.00189 -0.00189 1.88405 A48 1.90803 0.00011 0.00000 0.00017 0.00017 1.90819 A49 1.86540 0.00188 0.00000 0.04164 0.04164 1.90704 A50 1.97969 -0.00014 0.00000 -0.00792 -0.00792 1.97177 A51 1.97000 0.00013 0.00000 0.00234 0.00234 1.97234 A52 1.97032 0.00026 0.00000 0.00298 0.00298 1.97330 A53 1.86085 0.00009 0.00000 0.00348 0.00348 1.86434 A54 1.81098 -0.00010 0.00000 0.00027 0.00027 1.81125 A55 1.85983 -0.00027 0.00000 -0.00096 -0.00097 1.85886 A56 1.92032 0.00008 0.00000 0.00185 0.00185 1.92217 A57 1.96091 0.00003 0.00000 0.00267 0.00267 1.96358 A58 1.92427 0.00016 0.00000 -0.00422 -0.00422 1.92005 A59 1.89101 -0.00010 0.00000 -0.00263 -0.00264 1.88837 A60 1.87768 -0.00020 0.00000 -0.00147 -0.00147 1.87621 A61 1.88729 0.00001 0.00000 0.00368 0.00368 1.89098 A62 3.03466 0.00132 0.00000 0.00774 0.00773 3.04239 A63 3.00310 -0.00092 0.00000 0.00911 0.00912 3.01221 D1 0.95574 0.00002 0.00000 0.00243 0.00243 0.95817 D2 2.99988 -0.00005 0.00000 0.00022 0.00023 3.00011 D3 -1.17571 0.00037 0.00000 0.00824 0.00823 -1.16748 D4 3.07626 -0.00010 0.00000 -0.00554 -0.00554 3.07072 D5 -1.16278 -0.00016 0.00000 -0.00775 -0.00775 -1.17053 D6 0.94481 0.00025 0.00000 0.00026 0.00026 0.94507 D7 -1.10078 -0.00002 0.00000 -0.00128 -0.00128 -1.10206 D8 0.94336 -0.00008 0.00000 -0.00349 -0.00348 0.93988 D9 3.05095 0.00034 0.00000 0.00453 0.00453 3.05548 D10 1.25885 -0.00041 0.00000 -0.00999 -0.00999 1.24886 D11 -1.01659 0.00008 0.00000 -0.00248 -0.00249 -1.01907 D12 -3.01005 0.00042 0.00000 0.00325 0.00324 -3.00681 D13 -0.86203 -0.00033 0.00000 -0.00640 -0.00639 -0.86843 D14 -3.13747 0.00015 0.00000 0.00111 0.00111 -3.13637 D15 1.15225 0.00049 0.00000 0.00684 0.00684 1.15909 D16 -2.97752 -0.00049 0.00000 -0.01016 -0.01016 -2.98767 D17 1.03023 -0.00001 0.00000 -0.00265 -0.00266 1.02757 D18 -0.96323 0.00034 0.00000 0.00308 0.00307 -0.96016 D19 -0.97529 0.00020 0.00000 0.01182 0.01183 -0.96346 D20 -3.10851 -0.00009 0.00000 0.00705 0.00705 -3.10146 D21 1.12342 -0.00002 0.00000 0.00750 0.00750 1.13092 D22 -3.11474 0.00036 0.00000 0.01727 0.01728 -3.09746 D23 1.03523 0.00007 0.00000 0.01250 0.01250 1.04773 D24 -1.01603 0.00013 0.00000 0.01295 0.01295 -1.00308 D25 1.12170 0.00012 0.00000 0.01516 0.01516 1.13687 D26 -1.01152 -0.00017 0.00000 0.01038 0.01038 -1.00113 D27 -3.06278 -0.00011 0.00000 0.01084 0.01084 -3.05194 D28 0.85263 -0.00004 0.00000 -0.01273 -0.01273 0.83990 D29 2.93158 -0.00035 0.00000 -0.01529 -0.01530 2.91628 D30 -1.28882 -0.00049 0.00000 -0.01385 -0.01385 -1.30268 D31 3.00085 0.00028 0.00000 -0.00759 -0.00759 2.99327 D32 -1.20339 -0.00003 0.00000 -0.01015 -0.01015 -1.21354 D33 0.85940 -0.00017 0.00000 -0.00870 -0.00871 0.85069 D34 -1.25560 0.00018 0.00000 -0.00857 -0.00856 -1.26416 D35 0.82334 -0.00013 0.00000 -0.01113 -0.01112 0.81222 D36 2.88613 -0.00027 0.00000 -0.00968 -0.00968 2.87645 D37 -0.75282 -0.00011 0.00000 0.00495 0.00494 -0.74788 D38 3.05254 -0.00021 0.00000 -0.01366 -0.01366 3.03888 D39 1.23646 -0.00028 0.00000 -0.00505 -0.00505 1.23141 D40 -2.83491 0.00023 0.00000 0.00818 0.00818 -2.82673 D41 0.97045 0.00013 0.00000 -0.01043 -0.01042 0.96003 D42 -0.84563 0.00006 0.00000 -0.00182 -0.00182 -0.84745 D43 1.41647 0.00015 0.00000 0.00775 0.00774 1.42421 D44 -1.06135 0.00005 0.00000 -0.01086 -0.01086 -1.07222 D45 -2.87744 -0.00002 0.00000 -0.00225 -0.00225 -2.87969 D46 -2.88755 0.00007 0.00000 0.01250 0.01250 -2.87505 D47 -0.82506 0.00005 0.00000 0.01507 0.01507 -0.80999 D48 1.28930 0.00013 0.00000 0.01524 0.01524 1.30454 D49 1.22787 0.00012 0.00000 0.00940 0.00940 1.23726 D50 -2.99284 0.00010 0.00000 0.01196 0.01197 -2.98087 D51 -0.87847 0.00018 0.00000 0.01213 0.01214 -0.86634 D52 -0.81308 -0.00003 0.00000 0.01118 0.01118 -0.80191 D53 1.24940 -0.00005 0.00000 0.01374 0.01374 1.26314 D54 -2.91942 0.00004 0.00000 0.01391 0.01391 -2.90551 D55 0.77752 0.00010 0.00000 0.00249 0.00247 0.77999 D56 3.05886 -0.00036 0.00000 -0.00559 -0.00560 3.05326 D57 -1.22113 -0.00048 0.00000 -0.01030 -0.01031 -1.23144 D58 -3.03197 0.00032 0.00000 0.01938 0.01939 -3.01258 D59 -0.75062 -0.00015 0.00000 0.01129 0.01131 -0.73931 D60 1.25257 -0.00027 0.00000 0.00658 0.00660 1.25917 D61 -1.16206 0.00047 0.00000 0.01403 0.01401 -1.14805 D62 1.11928 0.00000 0.00000 0.00594 0.00594 1.12522 D63 3.12248 -0.00012 0.00000 0.00123 0.00123 3.12370 D64 -0.81469 0.00028 0.00000 0.02346 0.02347 -0.79122 D65 1.26505 0.00038 0.00000 0.02425 0.02426 1.28930 D66 -2.94741 0.00033 0.00000 0.02344 0.02345 -2.92396 D67 2.99091 -0.00012 0.00000 0.00569 0.00568 2.99660 D68 -1.21254 -0.00002 0.00000 0.00649 0.00648 -1.20606 D69 0.85819 -0.00007 0.00000 0.00568 0.00567 0.86386 D70 1.03643 -0.00009 0.00000 0.01235 0.01235 1.04878 D71 3.11617 0.00001 0.00000 0.01314 0.01314 3.12931 D72 -1.09629 -0.00004 0.00000 0.01233 0.01233 -1.08396 D73 2.44278 0.00011 0.00000 -0.10455 -0.10462 2.33817 D74 -1.71053 -0.00025 0.00000 -0.10281 -0.10276 -1.81330 D75 0.40721 -0.00006 0.00000 -0.10629 -0.10627 0.30094 D76 1.93096 0.00027 0.00000 0.25345 0.25346 2.18442 D77 -2.23329 0.00038 0.00000 0.25386 0.25385 -1.97944 D78 -0.12276 0.00031 0.00000 0.25656 0.25657 0.13381 D79 1.02245 0.00014 0.00000 0.04491 0.04491 1.06736 D80 3.13089 0.00009 0.00000 0.04463 0.04463 -3.10766 D81 -1.04582 0.00024 0.00000 0.04817 0.04817 -0.99765 D82 -3.07581 0.00012 0.00000 0.03891 0.03891 -3.03690 D83 -0.96736 0.00007 0.00000 0.03864 0.03864 -0.92872 D84 1.13911 0.00021 0.00000 0.04218 0.04218 1.18128 D85 -1.14985 -0.00007 0.00000 0.04029 0.04029 -1.10955 D86 0.95860 -0.00012 0.00000 0.04002 0.04002 0.99862 D87 3.06507 0.00002 0.00000 0.04356 0.04356 3.10862 Item Value Threshold Converged? Maximum Force 0.001884 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.570112 0.001800 NO RMS Displacement 0.116431 0.001200 NO Predicted change in Energy=-3.334208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064973 0.063635 0.004529 2 1 0 -0.137125 0.119752 1.100378 3 6 0 1.409283 0.011214 -0.418990 4 1 0 1.924745 -0.817618 0.084653 5 1 0 1.458629 -0.190326 -1.496663 6 6 0 2.118395 1.334265 -0.094772 7 6 0 1.419205 2.562070 -0.715062 8 6 0 -0.087037 2.552879 -0.453637 9 6 0 -0.767258 1.275456 -0.614163 10 1 0 -1.822340 1.338974 -0.322383 11 6 0 -0.840182 3.784305 -0.902361 12 1 0 -0.324274 4.704570 -0.615456 13 1 0 -0.921442 3.767282 -1.998026 14 1 0 -1.852771 3.801550 -0.491906 15 1 0 1.837932 3.464653 -0.255697 16 6 0 1.666524 2.661516 -2.245295 17 1 0 1.403205 3.656774 -2.620471 18 1 0 2.732041 2.503374 -2.450990 19 1 0 1.076680 1.924420 -2.800830 20 1 0 3.161603 1.306744 -0.436427 21 1 0 2.137791 1.470070 0.992911 22 1 0 -0.580048 -0.852073 -0.311457 23 1 0 -0.772028 1.047168 -1.798111 24 8 0 -0.744181 0.518995 -3.236339 25 6 0 -1.971427 0.722736 -3.817660 26 1 0 -1.910490 1.296424 -4.778641 27 6 0 -2.716829 -0.591593 -4.128922 28 1 0 -2.901883 -1.150275 -3.201067 29 1 0 -3.683650 -0.420034 -4.625309 30 1 0 -2.101876 -1.227300 -4.780143 31 1 0 -2.661136 1.337360 -3.183186 32 35 0 -0.123541 3.016386 1.933122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099655 0.000000 3 C 1.534779 2.170631 0.000000 4 H 2.177615 2.482271 1.098326 0.000000 5 H 2.153935 3.063855 1.097466 1.763893 0.000000 6 C 2.528134 2.826801 1.535715 2.168017 2.173699 7 C 2.993789 3.418026 2.567999 3.509616 2.861492 8 C 2.531153 2.887486 2.949615 3.961978 3.316950 9 C 1.531174 2.161567 2.524625 3.480831 2.807472 10 H 2.195837 2.520059 3.495092 4.342489 3.805582 11 C 3.907273 4.234879 4.419271 5.458637 4.629840 12 H 4.689339 4.898945 5.007135 6.003566 5.283491 13 H 4.296600 4.849716 4.694005 5.784432 4.645296 14 H 4.173090 4.362849 5.001296 5.994895 5.282990 15 H 3.905854 4.114384 3.483769 4.296652 3.878497 16 C 3.848218 4.572445 3.228880 4.195201 2.955787 17 H 4.685811 5.359838 4.258716 5.254511 4.008266 18 H 4.450302 5.150339 3.477006 4.255608 3.128632 19 H 3.554706 4.466495 3.073132 4.069889 2.513740 20 H 3.485765 3.827836 2.179295 2.512819 2.503086 21 H 2.794124 2.647669 2.156953 2.470595 3.068575 22 H 1.097119 1.770283 2.171236 2.536154 2.449250 23 H 2.171813 3.108768 2.780879 3.780848 2.568675 24 O 3.342439 4.397161 3.582276 4.465276 2.895165 25 C 4.321818 5.283498 4.846279 5.725460 4.240990 26 H 5.272989 6.252379 5.628429 6.544450 4.932826 27 C 4.954501 5.874220 5.581377 6.272919 4.952197 28 H 4.449436 5.268708 5.260719 5.848329 4.779180 29 H 5.896113 6.756678 6.619445 7.334569 6.023639 30 H 5.358037 6.344708 5.734266 6.328329 4.953155 31 H 4.303947 5.118801 5.095856 6.029346 4.706448 32 Br 3.527271 3.013990 4.112546 4.723548 4.954764 6 7 8 9 10 6 C 0.000000 7 C 1.543091 0.000000 8 C 2.545139 1.528788 0.000000 9 C 2.932613 2.538931 1.456117 0.000000 10 H 3.947306 3.486799 2.121807 1.096526 0.000000 11 C 3.925312 2.575610 1.511619 2.526400 2.698268 12 H 4.194842 2.764045 2.170770 3.457609 3.695582 13 H 4.333885 2.928680 2.134513 2.854479 3.084814 14 H 4.692054 3.505986 2.162975 2.752170 2.468592 15 H 2.154787 1.095904 2.139163 3.421710 4.233267 16 C 2.567203 1.553278 2.509346 3.241149 4.197485 17 H 3.504953 2.197548 2.852118 3.795636 4.588850 18 H 2.700951 2.177253 3.455296 4.138455 5.160347 19 H 2.959088 2.207793 2.694163 2.933049 3.858726 20 H 1.098074 2.165509 3.479484 3.933003 4.985351 21 H 1.096300 2.150814 2.866154 3.325638 4.174903 22 H 3.479745 3.976969 3.443395 2.157095 2.518749 23 H 3.367244 2.875661 2.131663 1.205766 1.834688 24 O 4.327638 3.900158 3.508839 2.729207 3.213399 25 C 5.564217 4.950318 4.268138 3.466687 3.552315 26 H 6.178347 5.403832 4.858942 4.318599 4.457333 27 C 6.585035 6.221480 5.505563 4.431730 4.360842 28 H 6.405092 6.215587 5.402321 4.139187 3.955831 29 H 7.567500 7.086755 6.259127 5.241118 5.007370 30 H 6.806247 6.578922 6.088347 5.039879 5.151265 31 H 5.690539 4.923488 3.943844 3.192254 2.981238 32 Br 3.459503 3.098281 2.431623 3.151804 3.284346 11 12 13 14 15 11 C 0.000000 12 H 1.093327 0.000000 13 H 1.098807 1.773872 0.000000 14 H 1.092752 1.779610 1.771142 0.000000 15 H 2.773563 2.518324 3.277414 3.713568 0.000000 16 C 3.057402 3.285380 2.825143 4.093836 2.152420 17 H 2.828596 2.846427 2.409074 3.892702 2.412065 18 H 4.098758 4.189930 3.892375 5.152065 2.557889 19 H 3.276846 3.803652 2.834278 4.175696 3.070753 20 H 4.729660 4.871201 5.016383 5.600989 2.537979 21 H 4.220908 4.371567 4.856110 4.854387 2.372193 22 H 4.681115 5.570828 4.929453 4.827898 4.948117 23 H 2.880787 3.869851 2.731541 3.234316 3.877521 24 O 4.014838 4.956248 3.480835 4.419961 4.922239 25 C 4.376287 5.368634 3.699027 4.533632 5.892106 26 H 4.728706 5.609247 3.849048 4.965389 6.261702 27 C 5.751607 6.791032 5.173386 5.768378 7.225016 28 H 5.821060 6.899903 5.436159 5.741147 7.241451 29 H 6.294610 7.322970 5.662687 6.185378 8.041901 30 H 6.461056 7.462679 5.837761 6.613650 7.616241 31 H 3.808619 4.836556 3.214912 3.737469 5.773836 32 Br 3.023778 3.063577 4.080982 3.080175 2.973087 16 17 18 19 20 16 C 0.000000 17 H 1.095733 0.000000 18 H 1.096652 1.767727 0.000000 19 H 1.095375 1.772060 1.788238 0.000000 20 H 2.709736 3.658504 2.382207 3.212293 0.000000 21 H 3.482473 4.286936 3.644352 3.965459 1.765750 22 H 4.596969 5.440087 5.177505 4.080520 4.321581 23 H 2.958485 3.495420 3.850362 2.278758 4.170733 24 O 3.374028 3.851781 4.079051 2.341030 4.869826 25 C 4.412016 4.629253 5.211629 3.430590 6.174285 26 H 4.590898 4.605380 5.331771 3.637211 6.676904 27 C 5.774474 6.107268 6.487254 4.741821 7.196816 28 H 6.026076 6.479089 6.756691 5.044096 7.102537 29 H 6.617007 6.820251 7.378013 5.611232 8.208896 30 H 5.979062 6.387797 6.535261 4.894306 7.279660 31 H 4.621869 4.713300 5.566153 3.802908 6.438160 32 Br 4.559543 4.845230 5.257182 5.004320 4.396567 21 22 23 24 25 21 H 0.000000 22 H 3.805308 0.000000 23 H 4.054096 2.419527 0.000000 24 O 5.205464 3.234455 1.532397 0.000000 25 C 6.370696 4.087716 2.371159 1.373163 0.000000 26 H 7.051918 5.132431 3.200279 2.084075 1.120855 27 C 7.351936 4.382548 3.449706 2.433403 1.542715 28 H 7.060734 3.718829 3.366500 2.728257 2.180391 29 H 8.308192 5.331821 4.315469 3.384005 2.211318 30 H 7.653674 4.735600 3.979223 2.697445 2.178538 31 H 6.362947 4.167898 2.360376 2.085009 1.120722 32 Br 2.896327 4.495722 4.268542 5.774555 6.461192 26 27 28 29 30 26 H 0.000000 27 C 2.153352 0.000000 28 H 3.075376 1.098766 0.000000 29 H 2.472617 1.100261 1.781257 0.000000 30 H 2.530971 1.098353 1.771842 1.782600 0.000000 31 H 1.763695 2.149041 2.499321 2.492726 3.072543 32 Br 7.155363 7.516052 7.172179 8.215617 8.184779 31 32 31 H 0.000000 32 Br 5.952741 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263690 0.513441 -1.756130 2 1 0 0.662011 0.246577 -2.286320 3 6 0 -0.192643 1.972345 -1.284855 4 1 0 0.021085 2.639620 -2.130659 5 1 0 -1.174597 2.262538 -0.889904 6 6 0 0.884892 2.145780 -0.204456 7 6 0 0.693914 1.196397 0.996930 8 6 0 0.449215 -0.245289 0.550997 9 6 0 -0.461367 -0.433858 -0.569520 10 1 0 -0.510198 -1.484583 -0.879298 11 6 0 0.387823 -1.274454 1.656457 12 1 0 1.195952 -1.142881 2.381011 13 1 0 -0.567292 -1.163141 2.188192 14 1 0 0.431380 -2.290152 1.255751 15 1 0 1.609697 1.214788 1.598602 16 6 0 -0.474924 1.647263 1.915193 17 1 0 -0.429423 1.138896 2.884793 18 1 0 -0.392428 2.724392 2.103963 19 1 0 -1.450547 1.431464 1.466375 20 1 0 0.904076 3.181939 0.158549 21 1 0 1.867111 1.939385 -0.645501 22 1 0 -1.094031 0.385968 -2.461789 23 1 0 -1.561253 -0.167678 -0.153263 24 8 0 -2.998480 0.269005 0.149934 25 6 0 -3.772971 -0.843245 0.370478 26 1 0 -4.308825 -0.815099 1.354543 27 6 0 -4.846823 -1.055442 -0.716621 28 1 0 -4.370170 -1.198492 -1.696225 29 1 0 -5.484415 -1.928924 -0.513937 30 1 0 -5.489441 -0.167605 -0.788519 31 1 0 -3.176688 -1.790968 0.418292 32 35 0 2.653865 -0.825878 -0.294713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9507714 0.3327334 0.3145082 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1074.7713600563 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998676 0.051345 -0.003051 0.000216 Ang= 5.90 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= 14559627. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2202. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2199 2198. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2198. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-13 for 1910 1632. Error on total polarization charges = 0.01156 SCF Done: E(RB3LYP) = -3040.12956495 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19764230D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262602. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.52D+02 1.52D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.50D+01 1.33D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 9.06D-01 1.20D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.78D-03 6.62D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.66D-06 2.96D-04. 53 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.75D-09 5.33D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.74D-12 1.35D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.29D-15 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 538 with 99 vectors. Isotropic polarizability for W= 0.000000 206.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087382 0.000062183 0.000176066 2 1 0.000142449 -0.000080030 0.000083908 3 6 -0.000014940 0.000099250 -0.000001248 4 1 -0.000013710 -0.000011514 0.000008712 5 1 -0.000011509 -0.000059324 -0.000026026 6 6 0.000043293 -0.000148685 -0.000004577 7 6 -0.000031613 0.000060638 0.000036869 8 6 -0.000056274 -0.000250871 -0.000139231 9 6 0.000252883 0.000278294 0.000265572 10 1 -0.000064327 0.000033074 -0.000056623 11 6 -0.000035996 -0.000018406 -0.000027575 12 1 -0.000050053 -0.000068965 -0.000029006 13 1 -0.000077285 -0.000192599 -0.000087805 14 1 -0.000024970 -0.000001586 -0.000044001 15 1 -0.000004974 -0.000005637 0.000032212 16 6 0.000022211 0.000071001 0.000011788 17 1 0.000020859 0.000008064 0.000014631 18 1 0.000015293 -0.000007337 -0.000008577 19 1 0.000037450 0.000031575 -0.000283640 20 1 -0.000007065 0.000005279 -0.000002541 21 1 -0.000016741 -0.000128496 0.000032646 22 1 -0.000158234 -0.000060731 -0.000024851 23 1 -0.000171461 -0.000078577 -0.000052082 24 8 0.000037612 0.000200241 -0.000565841 25 6 0.000245296 0.000151051 0.000601422 26 1 0.000166691 -0.000094356 0.000102716 27 6 -0.000005957 -0.000230582 0.000210330 28 1 0.000163373 0.000013338 -0.000287907 29 1 0.000024434 0.000017076 -0.000040373 30 1 -0.000272944 0.000038678 0.000099004 31 1 -0.000042321 0.000102946 -0.000166558 32 35 -0.000024090 0.000265006 0.000172586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601422 RMS 0.000142774 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000801078 RMS 0.000152482 Search for a saddle point. Step number 33 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01849 0.00034 0.00266 0.00333 0.00367 Eigenvalues --- 0.00475 0.00569 0.00682 0.01105 0.01433 Eigenvalues --- 0.01750 0.02072 0.03024 0.03633 0.03909 Eigenvalues --- 0.03995 0.04032 0.04150 0.04315 0.04391 Eigenvalues --- 0.04493 0.04513 0.04590 0.04711 0.04749 Eigenvalues --- 0.04842 0.04881 0.05141 0.05374 0.05561 Eigenvalues --- 0.05632 0.06121 0.06154 0.06393 0.06497 Eigenvalues --- 0.06962 0.07168 0.07259 0.07746 0.07924 Eigenvalues --- 0.08543 0.09348 0.10658 0.10758 0.12154 Eigenvalues --- 0.12199 0.12392 0.12644 0.12866 0.13118 Eigenvalues --- 0.14605 0.14851 0.15197 0.16239 0.16311 Eigenvalues --- 0.17125 0.18153 0.19179 0.20277 0.22358 Eigenvalues --- 0.23818 0.24354 0.25200 0.25822 0.25913 Eigenvalues --- 0.26629 0.27496 0.27632 0.28096 0.29830 Eigenvalues --- 0.30594 0.32524 0.32787 0.32935 0.32978 Eigenvalues --- 0.33003 0.33313 0.33346 0.33421 0.33589 Eigenvalues --- 0.33600 0.33688 0.33836 0.33853 0.33932 Eigenvalues --- 0.34385 0.34484 0.35030 0.35469 0.41897 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 0.65246 -0.57781 -0.25090 0.12241 -0.11803 D55 D41 A62 D38 D68 1 0.08953 0.07636 -0.07561 0.07520 0.07322 RFO step: Lambda0=1.670457296D-06 Lambda=-9.44205021D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06899357 RMS(Int)= 0.00316062 Iteration 2 RMS(Cart)= 0.00505120 RMS(Int)= 0.00000911 Iteration 3 RMS(Cart)= 0.00001649 RMS(Int)= 0.00000305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07805 0.00006 0.00000 0.00007 0.00007 2.07811 R2 2.90031 0.00004 0.00000 -0.00012 -0.00012 2.90020 R3 2.89350 0.00002 0.00000 -0.00052 -0.00052 2.89298 R4 2.07325 0.00014 0.00000 0.00041 0.00041 2.07366 R5 2.07554 0.00001 0.00000 0.00003 0.00003 2.07557 R6 2.07391 0.00005 0.00000 0.00006 0.00006 2.07397 R7 2.90208 0.00002 0.00000 -0.00013 -0.00013 2.90195 R8 2.91602 0.00028 0.00000 0.00110 0.00110 2.91712 R9 2.07506 -0.00000 0.00000 -0.00007 -0.00007 2.07499 R10 2.07171 0.00001 0.00000 0.00028 0.00028 2.07198 R11 2.88899 0.00006 0.00000 0.00010 0.00009 2.88908 R12 2.07096 0.00001 0.00000 -0.00010 -0.00010 2.07086 R13 2.93527 0.00028 0.00000 0.00047 0.00047 2.93574 R14 2.75166 -0.00049 0.00000 -0.00043 -0.00042 2.75124 R15 2.85655 -0.00010 0.00000 0.00035 0.00035 2.85690 R16 4.59510 0.00022 0.00000 0.00264 0.00264 4.59774 R17 2.07213 0.00005 0.00000 0.00014 0.00014 2.07227 R18 2.27857 0.00007 0.00000 -0.00106 -0.00106 2.27751 R19 2.06609 -0.00009 0.00000 -0.00026 -0.00026 2.06583 R20 2.07644 0.00009 0.00000 -0.00016 -0.00016 2.07629 R21 2.06500 0.00002 0.00000 0.00011 0.00011 2.06511 R22 2.07064 0.00001 0.00000 0.00004 0.00004 2.07068 R23 2.07237 0.00001 0.00000 0.00006 0.00006 2.07243 R24 2.06996 0.00010 0.00000 0.00039 0.00039 2.07034 R25 2.89581 -0.00003 0.00000 0.01229 0.01229 2.90811 R26 2.59490 -0.00045 0.00000 -0.00133 -0.00133 2.59358 R27 2.11811 -0.00013 0.00000 -0.00128 -0.00128 2.11683 R28 2.91531 0.00018 0.00000 0.00088 0.00088 2.91619 R29 2.11786 -0.00001 0.00000 0.00058 0.00058 2.11844 R30 2.07637 -0.00028 0.00000 -0.00070 -0.00070 2.07567 R31 2.07919 0.00000 0.00000 0.00011 0.00011 2.07930 R32 2.07559 -0.00023 0.00000 -0.00070 -0.00070 2.07489 A1 1.91746 -0.00003 0.00000 -0.00044 -0.00043 1.91703 A2 1.90941 0.00013 0.00000 0.00275 0.00275 1.91216 A3 1.87424 -0.00003 0.00000 0.00025 0.00025 1.87449 A4 1.93489 -0.00014 0.00000 -0.00277 -0.00278 1.93211 A5 1.92089 0.00006 0.00000 0.00158 0.00158 1.92246 A6 1.90589 0.00001 0.00000 -0.00126 -0.00126 1.90464 A7 1.92842 -0.00007 0.00000 0.00047 0.00047 1.92889 A8 1.89698 0.00003 0.00000 0.00019 0.00019 1.89718 A9 1.93463 0.00003 0.00000 -0.00182 -0.00182 1.93280 A10 1.86565 -0.00001 0.00000 0.00038 0.00038 1.86603 A11 1.91412 0.00005 0.00000 -0.00023 -0.00023 1.91389 A12 1.92278 -0.00004 0.00000 0.00111 0.00111 1.92389 A13 1.97296 -0.00008 0.00000 0.00149 0.00148 1.97443 A14 1.92986 0.00006 0.00000 0.00044 0.00045 1.93030 A15 1.90112 -0.00009 0.00000 -0.00178 -0.00178 1.89934 A16 1.90217 -0.00005 0.00000 -0.00050 -0.00050 1.90167 A17 1.88417 0.00017 0.00000 0.00054 0.00055 1.88472 A18 1.87024 -0.00001 0.00000 -0.00028 -0.00028 1.86996 A19 1.95293 -0.00011 0.00000 0.00021 0.00020 1.95314 A20 1.88988 0.00012 0.00000 -0.00065 -0.00065 1.88923 A21 1.95499 -0.00002 0.00000 0.00103 0.00103 1.95602 A22 1.88570 -0.00002 0.00000 -0.00093 -0.00092 1.88478 A23 1.90258 0.00016 0.00000 0.00134 0.00134 1.90392 A24 1.87484 -0.00013 0.00000 -0.00117 -0.00117 1.87367 A25 2.03385 0.00005 0.00000 0.00122 0.00121 2.03506 A26 2.02109 0.00037 0.00000 0.00126 0.00127 2.02236 A27 1.75330 -0.00008 0.00000 -0.00116 -0.00116 1.75214 A28 2.03666 -0.00047 0.00000 -0.00208 -0.00208 2.03458 A29 1.84255 0.00020 0.00000 0.00105 0.00106 1.84361 A30 1.69976 -0.00002 0.00000 -0.00053 -0.00053 1.69923 A31 2.02139 0.00023 0.00000 0.00184 0.00183 2.02323 A32 1.96021 -0.00009 0.00000 0.00117 0.00117 1.96138 A33 1.82216 0.00022 0.00000 -0.00207 -0.00207 1.82008 A34 1.94909 -0.00003 0.00000 0.00004 0.00004 1.94914 A35 1.85063 -0.00043 0.00000 -0.00200 -0.00200 1.84863 A36 1.84257 0.00008 0.00000 0.00048 0.00048 1.84305 A37 1.95270 0.00007 0.00000 0.00052 0.00052 1.95322 A38 1.89677 -0.00020 0.00000 -0.00057 -0.00057 1.89619 A39 1.94233 0.00002 0.00000 -0.00044 -0.00044 1.94188 A40 1.88557 0.00011 0.00000 0.00071 0.00071 1.88628 A41 1.90224 -0.00001 0.00000 0.00010 0.00010 1.90234 A42 1.88206 0.00001 0.00000 -0.00031 -0.00031 1.88174 A43 1.93607 -0.00011 0.00000 -0.00089 -0.00089 1.93518 A44 1.90737 -0.00005 0.00000 -0.00041 -0.00041 1.90695 A45 1.95069 0.00042 0.00000 0.00127 0.00127 1.95196 A46 1.87575 0.00001 0.00000 -0.00033 -0.00033 1.87542 A47 1.88405 -0.00014 0.00000 0.00032 0.00032 1.88437 A48 1.90819 -0.00014 0.00000 -0.00001 -0.00001 1.90819 A49 1.90704 -0.00080 0.00000 -0.00854 -0.00854 1.89850 A50 1.97177 -0.00019 0.00000 -0.00653 -0.00652 1.96524 A51 1.97234 0.00019 0.00000 0.00175 0.00175 1.97409 A52 1.97330 0.00002 0.00000 0.00460 0.00459 1.97789 A53 1.86434 0.00004 0.00000 0.00124 0.00123 1.86557 A54 1.81125 -0.00002 0.00000 -0.00045 -0.00045 1.81080 A55 1.85886 -0.00006 0.00000 -0.00065 -0.00066 1.85821 A56 1.92217 0.00009 0.00000 0.00049 0.00049 1.92266 A57 1.96358 -0.00008 0.00000 0.00094 0.00094 1.96452 A58 1.92005 0.00021 0.00000 -0.00022 -0.00022 1.91983 A59 1.88837 0.00004 0.00000 0.00026 0.00026 1.88864 A60 1.87621 -0.00015 0.00000 -0.00162 -0.00162 1.87459 A61 1.89098 -0.00010 0.00000 0.00003 0.00003 1.89100 A62 3.04239 0.00025 0.00000 -0.00016 -0.00016 3.04222 A63 3.01221 0.00062 0.00000 0.01200 0.01200 3.02421 D1 0.95817 -0.00004 0.00000 0.00343 0.00343 0.96160 D2 3.00011 -0.00007 0.00000 0.00427 0.00427 3.00438 D3 -1.16748 -0.00008 0.00000 0.00463 0.00463 -1.16285 D4 3.07072 0.00001 0.00000 0.00478 0.00478 3.07550 D5 -1.17053 -0.00002 0.00000 0.00562 0.00562 -1.16491 D6 0.94507 -0.00003 0.00000 0.00598 0.00598 0.95105 D7 -1.10206 -0.00003 0.00000 0.00244 0.00243 -1.09963 D8 0.93988 -0.00006 0.00000 0.00327 0.00327 0.94315 D9 3.05548 -0.00007 0.00000 0.00364 0.00363 3.05911 D10 1.24886 0.00002 0.00000 -0.00409 -0.00409 1.24477 D11 -1.01907 -0.00006 0.00000 -0.00702 -0.00703 -1.02610 D12 -3.00681 -0.00024 0.00000 -0.00696 -0.00696 -3.01377 D13 -0.86843 0.00006 0.00000 -0.00358 -0.00358 -0.87200 D14 -3.13637 -0.00002 0.00000 -0.00651 -0.00651 3.14031 D15 1.15909 -0.00019 0.00000 -0.00645 -0.00645 1.15264 D16 -2.98767 0.00007 0.00000 -0.00294 -0.00294 -2.99061 D17 1.02757 -0.00001 0.00000 -0.00587 -0.00588 1.02170 D18 -0.96016 -0.00019 0.00000 -0.00581 -0.00581 -0.96597 D19 -0.96346 -0.00012 0.00000 -0.00316 -0.00316 -0.96662 D20 -3.10146 -0.00004 0.00000 -0.00390 -0.00390 -3.10536 D21 1.13092 -0.00002 0.00000 -0.00275 -0.00275 1.12817 D22 -3.09746 -0.00009 0.00000 -0.00239 -0.00239 -3.09985 D23 1.04773 -0.00001 0.00000 -0.00313 -0.00313 1.04459 D24 -1.00308 0.00001 0.00000 -0.00198 -0.00198 -1.00506 D25 1.13687 -0.00009 0.00000 -0.00337 -0.00337 1.13349 D26 -1.00113 -0.00001 0.00000 -0.00412 -0.00412 -1.00525 D27 -3.05194 0.00002 0.00000 -0.00296 -0.00296 -3.05490 D28 0.83990 0.00003 0.00000 -0.00499 -0.00499 0.83491 D29 2.91628 0.00001 0.00000 -0.00642 -0.00642 2.90986 D30 -1.30268 -0.00009 0.00000 -0.00766 -0.00766 -1.31034 D31 2.99327 0.00001 0.00000 -0.00376 -0.00376 2.98951 D32 -1.21354 -0.00000 0.00000 -0.00519 -0.00519 -1.21873 D33 0.85069 -0.00010 0.00000 -0.00643 -0.00643 0.84426 D34 -1.26416 0.00007 0.00000 -0.00405 -0.00406 -1.26822 D35 0.81222 0.00006 0.00000 -0.00549 -0.00549 0.80673 D36 2.87645 -0.00004 0.00000 -0.00673 -0.00673 2.86972 D37 -0.74788 0.00003 0.00000 0.00956 0.00956 -0.73832 D38 3.03888 0.00029 0.00000 0.00975 0.00974 3.04863 D39 1.23141 0.00024 0.00000 0.01060 0.01060 1.24201 D40 -2.82673 -0.00004 0.00000 0.01083 0.01083 -2.81590 D41 0.96003 0.00022 0.00000 0.01102 0.01101 0.97105 D42 -0.84745 0.00017 0.00000 0.01187 0.01187 -0.83558 D43 1.42421 0.00005 0.00000 0.01200 0.01200 1.43621 D44 -1.07222 0.00030 0.00000 0.01219 0.01219 -1.06003 D45 -2.87969 0.00025 0.00000 0.01304 0.01304 -2.86665 D46 -2.87505 0.00002 0.00000 0.00232 0.00232 -2.87272 D47 -0.80999 -0.00007 0.00000 0.00113 0.00113 -0.80887 D48 1.30454 -0.00001 0.00000 0.00167 0.00167 1.30620 D49 1.23726 0.00006 0.00000 0.00036 0.00036 1.23762 D50 -2.98087 -0.00003 0.00000 -0.00084 -0.00083 -2.98170 D51 -0.86634 0.00002 0.00000 -0.00030 -0.00029 -0.86663 D52 -0.80191 0.00007 0.00000 0.00138 0.00138 -0.80052 D53 1.26314 -0.00002 0.00000 0.00019 0.00019 1.26333 D54 -2.90551 0.00004 0.00000 0.00073 0.00073 -2.90478 D55 0.77999 -0.00001 0.00000 -0.00401 -0.00402 0.77597 D56 3.05326 0.00005 0.00000 -0.00056 -0.00056 3.05270 D57 -1.23144 -0.00012 0.00000 -0.00111 -0.00111 -1.23255 D58 -3.01258 0.00006 0.00000 -0.00294 -0.00294 -3.01553 D59 -0.73931 0.00011 0.00000 0.00051 0.00051 -0.73880 D60 1.25917 -0.00005 0.00000 -0.00004 -0.00004 1.25914 D61 -1.14805 -0.00006 0.00000 -0.00386 -0.00387 -1.15192 D62 1.12522 -0.00000 0.00000 -0.00041 -0.00042 1.12480 D63 3.12370 -0.00017 0.00000 -0.00096 -0.00096 3.12274 D64 -0.79122 0.00001 0.00000 -0.00068 -0.00068 -0.79190 D65 1.28930 0.00006 0.00000 0.00015 0.00015 1.28945 D66 -2.92396 -0.00005 0.00000 -0.00086 -0.00086 -2.92482 D67 2.99660 0.00006 0.00000 -0.00174 -0.00173 2.99486 D68 -1.20606 0.00012 0.00000 -0.00091 -0.00091 -1.20697 D69 0.86386 0.00001 0.00000 -0.00192 -0.00191 0.86195 D70 1.04878 0.00000 0.00000 -0.00195 -0.00195 1.04683 D71 3.12931 0.00006 0.00000 -0.00112 -0.00112 3.12818 D72 -1.08396 -0.00005 0.00000 -0.00213 -0.00213 -1.08609 D73 2.33817 0.00008 0.00000 0.02561 0.02561 2.36378 D74 -1.81330 0.00030 0.00000 0.02474 0.02474 -1.78856 D75 0.30094 -0.00008 0.00000 0.02243 0.02242 0.32336 D76 2.18442 0.00002 0.00000 0.15092 0.15092 2.33533 D77 -1.97944 0.00008 0.00000 0.14894 0.14894 -1.83050 D78 0.13381 0.00016 0.00000 0.15286 0.15287 0.28668 D79 1.06736 0.00000 0.00000 0.00191 0.00191 1.06927 D80 -3.10766 0.00006 0.00000 0.00322 0.00322 -3.10443 D81 -0.99765 0.00001 0.00000 0.00373 0.00373 -0.99392 D82 -3.03690 -0.00008 0.00000 -0.00434 -0.00434 -3.04123 D83 -0.92872 -0.00003 0.00000 -0.00303 -0.00303 -0.93175 D84 1.18128 -0.00007 0.00000 -0.00252 -0.00252 1.17877 D85 -1.10955 -0.00011 0.00000 -0.00460 -0.00460 -1.11415 D86 0.99862 -0.00006 0.00000 -0.00329 -0.00329 0.99533 D87 3.10862 -0.00010 0.00000 -0.00278 -0.00278 3.10585 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.337145 0.001800 NO RMS Displacement 0.070992 0.001200 NO Predicted change in Energy=-4.980855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052204 0.037311 -0.018524 2 1 0 -0.128210 0.085539 1.077477 3 6 0 1.423931 0.006515 -0.437374 4 1 0 1.947986 -0.820827 0.059847 5 1 0 1.479492 -0.183161 -1.516928 6 6 0 2.114115 1.335018 -0.095409 7 6 0 1.405058 2.561857 -0.707801 8 6 0 -0.103753 2.529597 -0.463278 9 6 0 -0.764683 1.243823 -0.635257 10 1 0 -1.823585 1.291899 -0.354283 11 6 0 -0.871684 3.750640 -0.915925 12 1 0 -0.374380 4.678140 -0.620129 13 1 0 -0.940837 3.735580 -2.012366 14 1 0 -1.888962 3.749506 -0.516698 15 1 0 1.806016 3.463343 -0.230885 16 6 0 1.669859 2.687904 -2.233396 17 1 0 1.398574 3.685817 -2.595683 18 1 0 2.739974 2.547100 -2.427664 19 1 0 1.096965 1.952250 -2.808633 20 1 0 3.160116 1.324071 -0.429252 21 1 0 2.123888 1.458458 0.994024 22 1 0 -0.556240 -0.882076 -0.342281 23 1 0 -0.753454 1.022206 -1.819859 24 8 0 -0.693263 0.515491 -3.271700 25 6 0 -1.908646 0.739643 -3.868567 26 1 0 -1.810433 1.193246 -4.888073 27 6 0 -2.750882 -0.543564 -4.028030 28 1 0 -2.967716 -0.978886 -3.043169 29 1 0 -3.706910 -0.359973 -4.540874 30 1 0 -2.189189 -1.292517 -4.601733 31 1 0 -2.548365 1.472441 -3.311367 32 35 0 -0.171037 2.986963 1.925418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099691 0.000000 3 C 1.534717 2.170290 0.000000 4 H 2.177913 2.483478 1.098343 0.000000 5 H 2.154046 3.063958 1.097497 1.764178 0.000000 6 C 2.526438 2.822211 1.535647 2.167803 2.174472 7 C 2.995337 3.416179 2.569680 3.510927 2.862752 8 C 2.532183 2.889281 2.949650 3.963412 3.312989 9 C 1.530901 2.163372 2.521928 3.479156 2.801776 10 H 2.196478 2.525775 3.493634 4.342795 3.799718 11 C 3.907132 4.237849 4.417842 5.459027 4.622123 12 H 4.690738 4.902495 5.009132 6.007861 5.279520 13 H 4.294446 4.850803 4.688139 5.779291 4.632491 14 H 4.171600 4.366497 4.999153 5.995208 5.273784 15 H 3.903302 4.106410 3.484004 4.296370 3.880401 16 C 3.859637 4.578999 3.236668 4.200894 2.965228 17 H 4.696605 5.365182 4.265701 5.259614 4.017368 18 H 4.460858 5.154782 3.485369 4.261208 3.142066 19 H 3.573834 4.481910 3.084747 4.079506 2.524838 20 H 3.484744 3.823255 2.179531 2.511785 2.505849 21 H 2.789316 2.638904 2.155684 2.469569 3.068393 22 H 1.097335 1.770650 2.172490 2.537047 2.452036 23 H 2.169465 3.108510 2.771985 3.771982 2.555529 24 O 3.350040 4.406754 3.574209 4.456585 2.878924 25 C 4.331568 5.297278 4.839074 5.721986 4.226258 26 H 5.304721 6.296402 5.628336 6.531778 4.907416 27 C 4.867897 5.774113 5.533938 6.234339 4.932707 28 H 4.322192 5.116201 5.200745 5.815309 4.768674 29 H 5.828067 6.676184 6.580164 7.304579 6.006187 30 H 5.228858 6.196781 5.664275 6.250523 4.919951 31 H 4.374155 5.200249 5.117413 6.069706 4.710060 32 Br 3.534611 3.023094 4.124291 4.740240 4.962224 6 7 8 9 10 6 C 0.000000 7 C 1.543671 0.000000 8 C 2.545837 1.528837 0.000000 9 C 2.930398 2.539735 1.455892 0.000000 10 H 3.946435 3.487392 2.121697 1.096599 0.000000 11 C 3.927273 2.576834 1.511804 2.524748 2.695730 12 H 4.200525 2.766359 2.171193 3.456458 3.692898 13 H 4.332453 2.929631 2.134192 2.852422 3.082216 14 H 4.693810 3.506792 2.162868 2.748910 2.463835 15 H 2.154773 1.095853 2.138482 3.420275 4.231359 16 C 2.568784 1.553527 2.510793 3.250602 4.205240 17 H 3.505657 2.197141 2.853241 3.806086 4.597502 18 H 2.701899 2.177188 3.456285 4.146551 5.167254 19 H 2.962627 2.209081 2.697359 2.948079 3.871629 20 H 1.098039 2.165625 3.479553 3.931021 4.984368 21 H 1.096447 2.151839 2.869399 3.323322 4.174711 22 H 3.479546 3.980071 3.443675 2.156091 2.516441 23 H 3.360734 2.875130 2.129472 1.205206 1.834619 24 O 4.317617 3.894116 3.505906 2.736128 3.223624 25 C 5.547414 4.928644 4.249420 3.466575 3.558428 26 H 6.196112 5.448592 4.927211 4.379794 4.534882 27 C 6.531675 6.159496 5.399914 4.318639 4.210133 28 H 6.314147 6.091958 5.212253 3.948649 3.700758 29 H 7.517944 7.025792 6.161099 5.146134 4.878846 30 H 6.762346 6.552672 6.007031 4.918858 4.985349 31 H 5.665685 4.857462 3.899400 3.224182 3.049958 32 Br 3.469089 3.098166 2.433018 3.154047 3.286517 11 12 13 14 15 11 C 0.000000 12 H 1.093190 0.000000 13 H 1.098723 1.774152 0.000000 14 H 1.092811 1.779611 1.770920 0.000000 15 H 2.778830 2.526137 3.285268 3.717047 0.000000 16 C 3.053618 3.277588 2.821739 4.091364 2.151719 17 H 2.824865 2.833882 2.411551 3.890260 2.409933 18 H 4.096088 4.184222 3.890158 5.150206 2.556877 19 H 3.269882 3.792741 2.822577 4.171193 3.070985 20 H 4.730803 4.876359 5.013924 5.602103 2.539572 21 H 4.227936 4.383284 4.859650 4.861495 2.370866 22 H 4.678742 5.570124 4.925428 4.822667 4.947255 23 H 2.876703 3.866381 2.726640 3.228895 3.877483 24 O 4.005957 4.945721 3.466437 4.413454 4.917599 25 C 4.342751 5.330861 3.654828 4.504962 5.869411 26 H 4.816583 5.694039 3.935651 5.064538 6.318342 27 C 5.626434 6.672911 5.064606 5.612736 7.158138 28 H 5.593472 6.678208 5.234213 5.468496 7.101469 29 H 6.170567 7.201429 5.551402 6.032142 7.974090 30 H 6.383920 7.402395 5.791802 6.496125 7.595011 31 H 3.706696 4.716511 3.064857 3.664698 5.693303 32 Br 3.024457 3.062881 4.081564 3.081666 2.964003 16 17 18 19 20 16 C 0.000000 17 H 1.095755 0.000000 18 H 1.096682 1.767558 0.000000 19 H 1.095579 1.772448 1.788425 0.000000 20 H 2.708475 3.657089 2.380330 3.211332 0.000000 21 H 3.483377 4.286397 3.643165 3.969710 1.765657 22 H 4.612655 5.455709 5.193563 4.104800 4.322724 23 H 2.969513 3.511118 3.859893 2.294930 4.164245 24 O 3.373692 3.857945 4.077616 2.341713 4.856113 25 C 4.390354 4.608457 5.191606 3.409922 6.153274 26 H 4.625338 4.665371 5.347218 3.654192 6.678664 27 C 5.762469 6.095676 6.500991 4.745729 7.167925 28 H 5.967260 6.405013 6.737148 5.016792 7.048865 29 H 6.597246 6.798393 7.380992 5.605733 8.179088 30 H 6.028684 6.456012 6.615579 4.954041 7.271257 31 H 4.520264 4.581437 5.468305 3.710982 6.396511 32 Br 4.557858 4.836572 5.255168 5.008962 4.405254 21 22 23 24 25 21 H 0.000000 22 H 3.800907 0.000000 23 H 4.048129 2.418351 0.000000 24 O 5.198261 3.248609 1.538904 0.000000 25 C 6.357894 4.110191 2.368863 1.372461 0.000000 26 H 7.081545 5.152105 3.249676 2.078481 1.120176 27 C 7.279594 4.302998 3.364130 2.434631 1.543182 28 H 6.940029 3.622069 3.225494 2.731031 2.180885 29 H 8.242571 5.275177 4.247028 3.385160 2.212444 30 H 7.581754 4.580165 3.893341 2.697347 2.178512 31 H 6.353466 4.281096 2.376765 2.087757 1.121028 32 Br 2.910412 4.501144 4.269260 5.778488 6.452906 26 27 28 29 30 26 H 0.000000 27 C 2.154212 0.000000 28 H 3.075896 1.098396 0.000000 29 H 2.475816 1.100320 1.781174 0.000000 30 H 2.530705 1.097983 1.770196 1.782364 0.000000 31 H 1.763093 2.149161 2.501357 2.492319 3.072303 32 Br 7.233858 7.386728 6.945230 8.094276 8.061674 31 32 31 H 0.000000 32 Br 5.947216 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268231 0.487498 -1.774272 2 1 0 0.659008 0.209223 -2.295914 3 6 0 -0.196231 1.955115 -1.331245 4 1 0 0.018103 2.606213 -2.189434 5 1 0 -1.177759 2.253517 -0.941298 6 6 0 0.882973 2.146181 -0.255593 7 6 0 0.691304 1.222577 0.966347 8 6 0 0.434138 -0.226252 0.551495 9 6 0 -0.473527 -0.432491 -0.567984 10 1 0 -0.530276 -1.489611 -0.854005 11 6 0 0.357723 -1.231429 1.678141 12 1 0 1.164128 -1.093566 2.403239 13 1 0 -0.598636 -1.099153 2.202615 14 1 0 0.391985 -2.255597 1.298478 15 1 0 1.611015 1.245989 1.561727 16 6 0 -0.467092 1.701462 1.884080 17 1 0 -0.416747 1.212901 2.863597 18 1 0 -0.374250 2.781530 2.050049 19 1 0 -1.448587 1.484550 1.448294 20 1 0 0.907379 3.189411 0.086116 21 1 0 1.863275 1.927096 -0.695143 22 1 0 -1.096776 0.345811 -2.479668 23 1 0 -1.571328 -0.147691 -0.160254 24 8 0 -3.006192 0.315055 0.148383 25 6 0 -3.776170 -0.787149 0.423936 26 1 0 -4.411556 -0.651196 1.336403 27 6 0 -4.726199 -1.166445 -0.731481 28 1 0 -4.147537 -1.413048 -1.631932 29 1 0 -5.365405 -2.027998 -0.486849 30 1 0 -5.373694 -0.315247 -0.980037 31 1 0 -3.173038 -1.703827 0.653366 32 35 0 2.639089 -0.845547 -0.269627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9382114 0.3374561 0.3179036 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1075.7176446827 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999906 0.013647 0.001588 -0.000411 Ang= 1.58 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14945472. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 168. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1421 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 178. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1573 746. Error on total polarization charges = 0.01143 SCF Done: E(RB3LYP) = -3040.12960813 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19763318D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262588. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.53D+02 1.52D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.47D+01 1.35D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.93D-01 1.20D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.74D-03 6.45D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.69D-06 2.90D-04. 53 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.83D-09 5.54D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.82D-12 1.23D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.34D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 538 with 99 vectors. Isotropic polarizability for W= 0.000000 206.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016103 -0.000017173 0.000011066 2 1 -0.000020122 0.000024692 0.000067541 3 6 -0.000012569 0.000007575 0.000009619 4 1 -0.000010200 0.000005654 0.000010893 5 1 -0.000002823 0.000069222 0.000034188 6 6 -0.000004995 0.000017337 -0.000029843 7 6 -0.000003196 -0.000018803 0.000018411 8 6 -0.000031810 -0.000064852 -0.000050325 9 6 0.000012213 0.000083879 0.000087219 10 1 -0.000008373 -0.000004182 -0.000056003 11 6 0.000014687 0.000035151 0.000017342 12 1 0.000004005 0.000006107 -0.000012388 13 1 0.000018554 -0.000018491 0.000058076 14 1 -0.000001328 0.000014147 -0.000007796 15 1 0.000015263 -0.000026536 -0.000024467 16 6 0.000007919 -0.000002767 -0.000007189 17 1 0.000010047 -0.000015345 0.000000358 18 1 0.000007986 -0.000013374 -0.000000656 19 1 -0.000069975 -0.000028252 -0.000064392 20 1 -0.000003022 -0.000006692 0.000011622 21 1 -0.000011889 0.000022668 -0.000038673 22 1 0.000032590 -0.000079268 0.000000180 23 1 -0.000012912 0.000093477 -0.000122053 24 8 0.000274893 0.000074133 0.000159435 25 6 -0.000016061 0.000157788 0.000209848 26 1 0.000018626 -0.000110564 -0.000065041 27 6 -0.000059630 0.000031764 0.000019732 28 1 -0.000057797 -0.000065280 -0.000032341 29 1 0.000009483 0.000009987 0.000008260 30 1 -0.000124901 -0.000105740 -0.000210156 31 1 0.000012635 -0.000095739 -0.000026452 32 35 0.000028805 0.000019479 0.000023986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274893 RMS 0.000063032 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000634687 RMS 0.000082565 Search for a saddle point. Step number 34 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.01806 0.00027 0.00277 0.00336 0.00372 Eigenvalues --- 0.00478 0.00583 0.00632 0.01128 0.01471 Eigenvalues --- 0.01739 0.02063 0.03060 0.03636 0.03927 Eigenvalues --- 0.04026 0.04041 0.04228 0.04381 0.04484 Eigenvalues --- 0.04490 0.04534 0.04637 0.04728 0.04856 Eigenvalues --- 0.04861 0.05142 0.05322 0.05547 0.05644 Eigenvalues --- 0.05858 0.06129 0.06376 0.06558 0.06635 Eigenvalues --- 0.07116 0.07194 0.07356 0.07834 0.08006 Eigenvalues --- 0.08613 0.09359 0.10637 0.10772 0.12028 Eigenvalues --- 0.12260 0.12372 0.12645 0.13025 0.13078 Eigenvalues --- 0.14706 0.14854 0.15210 0.16314 0.16347 Eigenvalues --- 0.17086 0.18251 0.19206 0.20472 0.22353 Eigenvalues --- 0.23789 0.24365 0.25231 0.25865 0.25912 Eigenvalues --- 0.26682 0.27492 0.27631 0.28068 0.29799 Eigenvalues --- 0.30577 0.32528 0.32787 0.32938 0.32992 Eigenvalues --- 0.33077 0.33333 0.33362 0.33418 0.33571 Eigenvalues --- 0.33593 0.33677 0.33813 0.33939 0.33944 Eigenvalues --- 0.34363 0.34494 0.35049 0.35511 0.42136 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 0.65137 -0.58046 -0.24966 0.12203 -0.12002 D55 D41 D38 D68 D43 1 0.08955 0.07679 0.07645 0.07281 -0.07072 RFO step: Lambda0=8.392117426D-09 Lambda=-1.01702871D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09554126 RMS(Int)= 0.01319848 Iteration 2 RMS(Cart)= 0.04269441 RMS(Int)= 0.00116690 Iteration 3 RMS(Cart)= 0.00179320 RMS(Int)= 0.00000652 Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000643 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07811 0.00007 0.00000 0.00054 0.00054 2.07865 R2 2.90020 -0.00002 0.00000 0.00032 0.00032 2.90051 R3 2.89298 0.00006 0.00000 0.00008 0.00008 2.89306 R4 2.07366 0.00005 0.00000 0.00023 0.00023 2.07389 R5 2.07557 -0.00000 0.00000 -0.00006 -0.00006 2.07551 R6 2.07397 -0.00004 0.00000 0.00008 0.00008 2.07405 R7 2.90195 -0.00008 0.00000 -0.00024 -0.00023 2.90172 R8 2.91712 -0.00008 0.00000 -0.00066 -0.00066 2.91646 R9 2.07499 -0.00001 0.00000 -0.00001 -0.00001 2.07498 R10 2.07198 -0.00004 0.00000 -0.00019 -0.00019 2.07180 R11 2.88908 -0.00004 0.00000 0.00046 0.00046 2.88954 R12 2.07086 -0.00003 0.00000 -0.00010 -0.00010 2.07077 R13 2.93574 0.00005 0.00000 0.00054 0.00054 2.93628 R14 2.75124 -0.00002 0.00000 0.00047 0.00047 2.75171 R15 2.85690 -0.00001 0.00000 -0.00048 -0.00048 2.85642 R16 4.59774 0.00003 0.00000 -0.00606 -0.00606 4.59168 R17 2.07227 -0.00001 0.00000 -0.00006 -0.00006 2.07221 R18 2.27751 0.00008 0.00000 0.00084 0.00084 2.27835 R19 2.06583 0.00000 0.00000 0.00007 0.00007 2.06590 R20 2.07629 -0.00006 0.00000 0.00013 0.00013 2.07642 R21 2.06511 0.00000 0.00000 -0.00007 -0.00007 2.06505 R22 2.07068 -0.00001 0.00000 0.00000 0.00000 2.07068 R23 2.07243 0.00001 0.00000 0.00003 0.00003 2.07246 R24 2.07034 0.00009 0.00000 0.00035 0.00035 2.07069 R25 2.90811 -0.00001 0.00000 -0.01239 -0.01239 2.89571 R26 2.59358 0.00020 0.00000 -0.00007 -0.00007 2.59351 R27 2.11683 0.00002 0.00000 0.00187 0.00187 2.11870 R28 2.91619 0.00025 0.00000 -0.00180 -0.00180 2.91440 R29 2.11844 -0.00008 0.00000 -0.00089 -0.00089 2.11755 R30 2.07567 0.00000 0.00000 -0.00069 -0.00069 2.07498 R31 2.07930 -0.00001 0.00000 -0.00005 -0.00005 2.07925 R32 2.07489 0.00012 0.00000 0.00053 0.00053 2.07542 A1 1.91703 0.00006 0.00000 -0.00038 -0.00038 1.91665 A2 1.91216 -0.00001 0.00000 -0.00055 -0.00055 1.91161 A3 1.87449 -0.00001 0.00000 -0.00066 -0.00066 1.87383 A4 1.93211 -0.00009 0.00000 0.00095 0.00094 1.93305 A5 1.92246 -0.00004 0.00000 -0.00045 -0.00045 1.92201 A6 1.90464 0.00009 0.00000 0.00105 0.00106 1.90570 A7 1.92889 -0.00003 0.00000 -0.00016 -0.00016 1.92873 A8 1.89718 -0.00001 0.00000 0.00103 0.00103 1.89820 A9 1.93280 0.00009 0.00000 0.00076 0.00076 1.93357 A10 1.86603 0.00003 0.00000 -0.00041 -0.00041 1.86562 A11 1.91389 -0.00001 0.00000 0.00029 0.00029 1.91418 A12 1.92389 -0.00008 0.00000 -0.00156 -0.00156 1.92233 A13 1.97443 -0.00002 0.00000 -0.00036 -0.00037 1.97407 A14 1.93030 -0.00001 0.00000 -0.00021 -0.00021 1.93009 A15 1.89934 0.00003 0.00000 0.00070 0.00070 1.90004 A16 1.90167 0.00002 0.00000 0.00019 0.00019 1.90187 A17 1.88472 -0.00002 0.00000 -0.00023 -0.00023 1.88449 A18 1.86996 -0.00000 0.00000 -0.00007 -0.00007 1.86989 A19 1.95314 0.00003 0.00000 -0.00015 -0.00015 1.95298 A20 1.88923 -0.00004 0.00000 -0.00048 -0.00048 1.88875 A21 1.95602 0.00004 0.00000 0.00024 0.00024 1.95626 A22 1.88478 0.00003 0.00000 0.00069 0.00069 1.88546 A23 1.90392 -0.00008 0.00000 -0.00055 -0.00055 1.90337 A24 1.87367 0.00002 0.00000 0.00030 0.00030 1.87398 A25 2.03506 -0.00004 0.00000 -0.00123 -0.00124 2.03382 A26 2.02236 -0.00003 0.00000 -0.00091 -0.00091 2.02145 A27 1.75214 0.00002 0.00000 0.00115 0.00115 1.75329 A28 2.03458 0.00005 0.00000 -0.00092 -0.00092 2.03366 A29 1.84361 0.00004 0.00000 0.00178 0.00178 1.84539 A30 1.69923 -0.00003 0.00000 0.00188 0.00188 1.70111 A31 2.02323 0.00004 0.00000 0.00015 0.00016 2.02338 A32 1.96138 -0.00002 0.00000 -0.00003 -0.00002 1.96136 A33 1.82008 0.00004 0.00000 0.00642 0.00643 1.82651 A34 1.94914 0.00002 0.00000 0.00039 0.00037 1.94950 A35 1.84863 -0.00012 0.00000 -0.00644 -0.00645 1.84218 A36 1.84305 0.00005 0.00000 -0.00060 -0.00061 1.84244 A37 1.95322 0.00001 0.00000 0.00063 0.00063 1.95385 A38 1.89619 -0.00004 0.00000 -0.00135 -0.00135 1.89485 A39 1.94188 0.00002 0.00000 0.00073 0.00073 1.94262 A40 1.88628 0.00001 0.00000 -0.00001 -0.00001 1.88628 A41 1.90234 -0.00001 0.00000 0.00020 0.00020 1.90254 A42 1.88174 0.00001 0.00000 -0.00028 -0.00028 1.88147 A43 1.93518 -0.00001 0.00000 -0.00051 -0.00051 1.93467 A44 1.90695 -0.00000 0.00000 -0.00005 -0.00005 1.90691 A45 1.95196 0.00003 0.00000 0.00085 0.00085 1.95281 A46 1.87542 0.00000 0.00000 -0.00003 -0.00003 1.87540 A47 1.88437 -0.00002 0.00000 -0.00083 -0.00083 1.88354 A48 1.90819 0.00000 0.00000 0.00054 0.00054 1.90872 A49 1.89850 -0.00006 0.00000 -0.00005 -0.00005 1.89845 A50 1.96524 -0.00013 0.00000 0.00830 0.00830 1.97354 A51 1.97409 0.00063 0.00000 -0.00546 -0.00546 1.96863 A52 1.97789 -0.00020 0.00000 -0.00420 -0.00420 1.97369 A53 1.86557 -0.00034 0.00000 -0.00328 -0.00328 1.86230 A54 1.81080 0.00012 0.00000 0.00036 0.00036 1.81116 A55 1.85821 -0.00014 0.00000 0.00463 0.00463 1.86283 A56 1.92266 0.00014 0.00000 0.00048 0.00048 1.92314 A57 1.96452 -0.00011 0.00000 -0.00000 -0.00000 1.96451 A58 1.91983 0.00019 0.00000 -0.00304 -0.00304 1.91679 A59 1.88864 -0.00004 0.00000 0.00181 0.00181 1.89045 A60 1.87459 -0.00006 0.00000 0.00157 0.00157 1.87617 A61 1.89100 -0.00012 0.00000 -0.00068 -0.00069 1.89032 A62 3.04222 -0.00018 0.00000 0.01434 0.01435 3.05658 A63 3.02421 0.00025 0.00000 0.00458 0.00458 3.02879 D1 0.96160 0.00001 0.00000 -0.00212 -0.00212 0.95948 D2 3.00438 0.00003 0.00000 -0.00210 -0.00210 3.00228 D3 -1.16285 -0.00002 0.00000 -0.00289 -0.00289 -1.16573 D4 3.07550 -0.00002 0.00000 -0.00244 -0.00245 3.07305 D5 -1.16491 0.00000 0.00000 -0.00242 -0.00243 -1.16734 D6 0.95105 -0.00005 0.00000 -0.00321 -0.00322 0.94784 D7 -1.09963 0.00001 0.00000 -0.00080 -0.00080 -1.10043 D8 0.94315 0.00003 0.00000 -0.00078 -0.00078 0.94236 D9 3.05911 -0.00002 0.00000 -0.00157 -0.00157 3.05754 D10 1.24477 0.00003 0.00000 0.00184 0.00183 1.24661 D11 -1.02610 -0.00001 0.00000 0.00117 0.00117 -1.02493 D12 -3.01377 -0.00007 0.00000 -0.00173 -0.00173 -3.01550 D13 -0.87200 0.00002 0.00000 0.00206 0.00206 -0.86994 D14 3.14031 -0.00002 0.00000 0.00139 0.00140 -3.14148 D15 1.15264 -0.00009 0.00000 -0.00150 -0.00150 1.15114 D16 -2.99061 0.00006 0.00000 0.00133 0.00133 -2.98928 D17 1.02170 0.00003 0.00000 0.00066 0.00067 1.02237 D18 -0.96597 -0.00004 0.00000 -0.00223 -0.00223 -0.96820 D19 -0.96662 0.00002 0.00000 0.00097 0.00097 -0.96564 D20 -3.10536 0.00001 0.00000 0.00114 0.00114 -3.10422 D21 1.12817 0.00000 0.00000 0.00093 0.00093 1.12910 D22 -3.09985 -0.00000 0.00000 0.00048 0.00048 -3.09937 D23 1.04459 -0.00001 0.00000 0.00064 0.00064 1.04524 D24 -1.00506 -0.00002 0.00000 0.00043 0.00043 -1.00462 D25 1.13349 0.00001 0.00000 0.00173 0.00173 1.13522 D26 -1.00525 0.00000 0.00000 0.00190 0.00190 -1.00335 D27 -3.05490 -0.00001 0.00000 0.00169 0.00169 -3.05321 D28 0.83491 -0.00001 0.00000 0.00289 0.00290 0.83780 D29 2.90986 0.00002 0.00000 0.00334 0.00334 2.91320 D30 -1.31034 0.00004 0.00000 0.00355 0.00355 -1.30679 D31 2.98951 -0.00002 0.00000 0.00251 0.00251 2.99202 D32 -1.21873 0.00001 0.00000 0.00296 0.00296 -1.21577 D33 0.84426 0.00003 0.00000 0.00317 0.00317 0.84743 D34 -1.26822 -0.00002 0.00000 0.00240 0.00240 -1.26582 D35 0.80673 0.00000 0.00000 0.00285 0.00285 0.80958 D36 2.86972 0.00003 0.00000 0.00306 0.00306 2.87278 D37 -0.73832 -0.00005 0.00000 -0.00405 -0.00404 -0.74236 D38 3.04863 -0.00004 0.00000 0.00080 0.00080 3.04943 D39 1.24201 -0.00001 0.00000 -0.00172 -0.00171 1.24029 D40 -2.81590 -0.00003 0.00000 -0.00380 -0.00380 -2.81970 D41 0.97105 -0.00002 0.00000 0.00105 0.00105 0.97209 D42 -0.83558 0.00001 0.00000 -0.00147 -0.00147 -0.83705 D43 1.43621 -0.00003 0.00000 -0.00424 -0.00424 1.43196 D44 -1.06003 -0.00002 0.00000 0.00060 0.00060 -1.05943 D45 -2.86665 0.00001 0.00000 -0.00191 -0.00191 -2.86856 D46 -2.87272 0.00002 0.00000 0.00812 0.00812 -2.86460 D47 -0.80887 0.00001 0.00000 0.00775 0.00775 -0.80112 D48 1.30620 0.00003 0.00000 0.00895 0.00895 1.31516 D49 1.23762 0.00001 0.00000 0.00856 0.00856 1.24618 D50 -2.98170 0.00000 0.00000 0.00819 0.00819 -2.97352 D51 -0.86663 0.00002 0.00000 0.00938 0.00938 -0.85725 D52 -0.80052 0.00000 0.00000 0.00787 0.00787 -0.79266 D53 1.26333 -0.00000 0.00000 0.00750 0.00750 1.27083 D54 -2.90478 0.00002 0.00000 0.00870 0.00870 -2.89608 D55 0.77597 0.00006 0.00000 0.00141 0.00141 0.77738 D56 3.05270 0.00008 0.00000 0.00188 0.00188 3.05458 D57 -1.23255 0.00007 0.00000 -0.00229 -0.00230 -1.23485 D58 -3.01553 0.00002 0.00000 -0.00347 -0.00347 -3.01899 D59 -0.73880 0.00004 0.00000 -0.00300 -0.00300 -0.74180 D60 1.25914 0.00003 0.00000 -0.00717 -0.00718 1.25196 D61 -1.15192 0.00003 0.00000 -0.00053 -0.00053 -1.15245 D62 1.12480 0.00005 0.00000 -0.00007 -0.00006 1.12474 D63 3.12274 0.00004 0.00000 -0.00424 -0.00424 3.11850 D64 -0.79190 -0.00001 0.00000 0.00394 0.00394 -0.78797 D65 1.28945 -0.00001 0.00000 0.00344 0.00344 1.29289 D66 -2.92482 -0.00002 0.00000 0.00270 0.00270 -2.92212 D67 2.99486 0.00004 0.00000 0.00890 0.00890 3.00376 D68 -1.20697 0.00003 0.00000 0.00841 0.00841 -1.19856 D69 0.86195 0.00003 0.00000 0.00766 0.00766 0.86961 D70 1.04683 -0.00001 0.00000 0.00602 0.00602 1.05285 D71 3.12818 -0.00001 0.00000 0.00553 0.00553 3.13371 D72 -1.08609 -0.00002 0.00000 0.00478 0.00478 -1.08131 D73 2.36378 0.00009 0.00000 -0.02150 -0.02149 2.34229 D74 -1.78856 0.00004 0.00000 -0.01723 -0.01728 -1.80584 D75 0.32336 0.00004 0.00000 -0.02550 -0.02546 0.29791 D76 2.33533 -0.00013 0.00000 -0.27273 -0.27272 2.06261 D77 -1.83050 -0.00019 0.00000 -0.27488 -0.27490 -2.10540 D78 0.28668 -0.00005 0.00000 -0.27610 -0.27609 0.01059 D79 1.06927 0.00003 0.00000 -0.02141 -0.02141 1.04785 D80 -3.10443 -0.00000 0.00000 -0.01876 -0.01877 -3.12320 D81 -0.99392 -0.00010 0.00000 -0.02177 -0.02178 -1.01569 D82 -3.04123 0.00004 0.00000 -0.01684 -0.01684 -3.05807 D83 -0.93175 0.00001 0.00000 -0.01419 -0.01419 -0.94594 D84 1.17877 -0.00008 0.00000 -0.01720 -0.01720 1.16157 D85 -1.11415 -0.00003 0.00000 -0.01584 -0.01583 -1.12999 D86 0.99533 -0.00007 0.00000 -0.01319 -0.01319 0.98214 D87 3.10585 -0.00016 0.00000 -0.01620 -0.01620 3.08965 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.673305 0.001800 NO RMS Displacement 0.134734 0.001200 NO Predicted change in Energy=-6.265787D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059941 0.075380 0.057988 2 1 0 -0.115891 0.154115 1.153715 3 6 0 1.408266 0.009983 -0.384692 4 1 0 1.928397 -0.810634 0.127498 5 1 0 1.443447 -0.211474 -1.459081 6 6 0 2.124483 1.336904 -0.094614 7 6 0 1.422540 2.555581 -0.730183 8 6 0 -0.081395 2.555543 -0.454025 9 6 0 -0.765404 1.276048 -0.578019 10 1 0 -1.817926 1.348346 -0.278975 11 6 0 -0.838195 3.774349 -0.930004 12 1 0 -0.318322 4.702395 -0.677790 13 1 0 -0.932401 3.722700 -2.023531 14 1 0 -1.846129 3.805293 -0.508969 15 1 0 1.848200 3.464247 -0.289817 16 6 0 1.656569 2.630069 -2.264461 17 1 0 1.401306 3.623446 -2.650108 18 1 0 2.718524 2.457563 -2.477170 19 1 0 1.053191 1.892917 -2.805977 20 1 0 3.163774 1.299749 -0.446992 21 1 0 2.156542 1.492670 0.990137 22 1 0 -0.582889 -0.845069 -0.231340 23 1 0 -0.780586 1.030730 -1.758349 24 8 0 -0.772854 0.512462 -3.200368 25 6 0 -2.010202 0.727723 -3.753710 26 1 0 -1.981834 1.413380 -4.640325 27 6 0 -2.689959 -0.574885 -4.222347 28 1 0 -2.824921 -1.258414 -3.373672 29 1 0 -3.673496 -0.396003 -4.682022 30 1 0 -2.052738 -1.083712 -4.958031 31 1 0 -2.724412 1.229613 -3.051101 32 35 0 -0.094204 3.082337 1.917960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099976 0.000000 3 C 1.534886 2.170374 0.000000 4 H 2.177922 2.482534 1.098311 0.000000 5 H 2.154985 3.064620 1.097539 1.763917 0.000000 6 C 2.527140 2.824286 1.535523 2.167880 2.173259 7 C 2.995055 3.418022 2.568976 3.510400 2.861525 8 C 2.532553 2.890134 2.950216 3.963406 3.315368 9 C 1.530943 2.163216 2.522923 3.479736 2.804998 10 H 2.196473 2.525017 3.494382 4.342966 3.802925 11 C 3.906939 4.239068 4.417511 5.458426 4.623051 12 H 4.692269 4.907365 5.008567 6.007472 5.278291 13 H 4.289154 4.847306 4.684953 5.776003 4.630441 14 H 4.174225 4.369136 5.001091 5.996576 5.278110 15 H 3.904662 4.110767 3.483458 4.295951 3.878392 16 C 3.855725 4.577761 3.234199 4.199262 2.961153 17 H 4.696573 5.367235 4.264889 5.258706 4.015836 18 H 4.452156 5.150059 3.476477 4.253200 3.128272 19 H 3.569986 4.479883 3.087741 4.084171 2.528812 20 H 3.485172 3.825041 2.179262 2.511954 2.503526 21 H 2.791131 2.642430 2.156023 2.470103 3.067781 22 H 1.097457 1.770546 2.172402 2.537027 2.452515 23 H 2.175110 3.112940 2.778477 3.779634 2.564947 24 O 3.363952 4.417924 3.596916 4.485759 2.910009 25 C 4.331064 5.291528 4.852974 5.739589 4.251483 26 H 5.249578 6.215980 5.618961 6.555021 4.949043 27 C 5.065679 6.004941 5.644919 6.348696 4.985253 28 H 4.604391 5.461806 5.335045 5.920535 4.793820 29 H 5.978936 6.856750 6.667547 7.394905 6.050166 30 H 5.520433 6.529704 5.838677 6.464257 5.022625 31 H 4.254185 5.063749 5.067175 5.992890 4.688529 32 Br 3.535882 3.026388 4.122983 4.738343 4.961650 6 7 8 9 10 6 C 0.000000 7 C 1.543322 0.000000 8 C 2.545615 1.529079 0.000000 9 C 2.930670 2.539184 1.456142 0.000000 10 H 3.946733 3.487351 2.122146 1.096566 0.000000 11 C 3.926382 2.576091 1.511552 2.524024 2.696145 12 H 4.199276 2.764445 2.171446 3.456832 3.695606 13 H 4.330967 2.929276 2.133030 2.846664 3.076554 14 H 4.693654 3.506410 2.163141 2.751330 2.467850 15 H 2.154071 1.095802 2.139169 3.420848 4.232922 16 C 2.568940 1.553811 2.510728 3.247062 4.202033 17 H 3.504541 2.197021 2.856852 3.807685 4.600196 18 H 2.699136 2.177418 3.455758 4.140109 5.161569 19 H 2.967879 2.210083 2.694075 2.941362 3.863368 20 H 1.098033 2.165457 3.479682 3.931433 4.984769 21 H 1.096347 2.151287 2.867693 3.323222 4.174670 22 H 3.479880 3.979323 3.444597 2.156997 2.517669 23 H 3.361722 2.869853 2.124896 1.205650 1.834531 24 O 4.326658 3.885344 3.492091 2.731270 3.213319 25 C 5.554790 4.926103 4.236643 3.454735 3.534958 26 H 6.126269 5.308823 4.737227 4.242747 4.364914 27 C 6.623591 6.237601 5.550174 4.517852 4.473192 28 H 6.479544 6.290907 5.531505 4.298929 4.169699 29 H 7.593670 7.092140 6.284168 5.300528 5.086523 30 H 6.852837 6.572420 6.116898 5.139085 5.278599 31 H 5.680150 4.933767 3.935534 3.155313 2.918989 32 Br 3.466924 3.096877 2.429813 3.153268 3.287015 11 12 13 14 15 11 C 0.000000 12 H 1.093229 0.000000 13 H 1.098792 1.774236 0.000000 14 H 1.092775 1.779743 1.770768 0.000000 15 H 2.778979 2.525342 3.286990 3.716505 0.000000 16 C 3.051885 3.272958 2.820399 4.090452 2.152161 17 H 2.827878 2.830422 2.418395 3.894018 2.407495 18 H 4.096083 4.183237 3.890451 5.150364 2.560349 19 H 3.261350 3.781983 2.811210 4.164071 3.071186 20 H 4.729979 4.874039 5.013463 5.601849 2.537812 21 H 4.226281 4.382837 4.857653 4.859724 2.370753 22 H 4.678925 5.571685 4.919210 4.826876 4.948113 23 H 2.866517 3.855180 2.709256 3.224056 3.871576 24 O 3.974761 4.911775 3.422868 4.386147 4.904515 25 C 4.316114 5.302995 3.622852 4.475120 5.862967 26 H 4.544070 5.411708 3.644432 4.775748 6.148345 27 C 5.760589 6.785147 5.137415 5.804066 7.237007 28 H 5.936943 7.005859 5.496909 5.899635 7.324736 29 H 6.285571 7.299638 5.616483 6.197139 8.042519 30 H 6.426575 7.403222 5.741780 6.613563 7.595622 31 H 3.812157 4.845831 3.237697 3.723969 5.790255 32 Br 3.023790 3.068018 4.080195 3.079268 2.965311 16 17 18 19 20 16 C 0.000000 17 H 1.095756 0.000000 18 H 1.096700 1.767556 0.000000 19 H 1.095764 1.772065 1.788931 0.000000 20 H 2.710095 3.655076 2.379161 3.220438 0.000000 21 H 3.483685 4.285087 3.642672 3.973420 1.765524 22 H 4.607097 5.454824 5.181743 4.099034 4.322526 23 H 2.958675 3.504007 3.846599 2.281146 4.165333 24 O 3.355931 3.835099 4.061545 2.322851 4.868053 25 C 4.391126 4.608854 5.194492 3.411781 6.166978 26 H 4.512543 4.504553 5.278535 3.578571 6.638843 27 C 5.744332 6.069297 6.441511 4.701842 7.213442 28 H 6.036092 6.497469 6.733646 5.029207 7.139616 29 H 6.588725 6.785150 7.339082 5.576761 8.219447 30 H 5.899699 6.278079 6.438963 4.810244 7.296736 31 H 4.666162 4.786729 5.609171 3.843220 6.438713 32 Br 4.556578 4.837003 5.255374 5.004680 4.402844 21 22 23 24 25 21 H 0.000000 22 H 3.802830 0.000000 23 H 4.048986 2.426822 0.000000 24 O 5.206006 3.270185 1.532345 0.000000 25 C 6.360109 4.113149 2.363310 1.372427 0.000000 26 H 6.988173 5.147504 3.145665 2.084890 1.121168 27 C 7.411703 4.521159 3.506421 2.429415 1.542232 28 H 7.171211 3.882244 3.468250 2.716067 2.180124 29 H 8.350438 5.437103 4.353431 3.381469 2.211576 30 H 7.728938 4.955705 4.040693 2.697268 2.175660 31 H 6.342280 4.103838 2.342909 2.084506 1.120558 32 Br 2.907534 4.503646 4.265614 5.767331 6.432970 26 27 28 29 30 26 H 0.000000 27 C 2.151591 0.000000 28 H 3.074686 1.098033 0.000000 29 H 2.477362 1.100293 1.782025 0.000000 30 H 2.518220 1.098265 1.771152 1.782128 0.000000 31 H 1.763753 2.151562 2.510864 2.490641 3.072296 32 Br 7.025644 7.603722 7.368874 8.274657 8.274725 31 32 31 H 0.000000 32 Br 5.919641 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230906 0.619785 -1.751308 2 1 0 0.705745 0.391740 -2.281050 3 6 0 -0.176644 2.047069 -1.189354 4 1 0 0.045844 2.767001 -1.988406 5 1 0 -1.165847 2.307658 -0.791655 6 6 0 0.883494 2.157560 -0.084035 7 6 0 0.679776 1.136124 1.054830 8 6 0 0.445488 -0.276581 0.518680 9 6 0 -0.444159 -0.397946 -0.627684 10 1 0 -0.487004 -1.428366 -1.000318 11 6 0 0.358638 -1.369634 1.559103 12 1 0 1.147330 -1.281632 2.311015 13 1 0 -0.610528 -1.289560 2.070620 14 1 0 0.413335 -2.359854 1.100158 15 1 0 1.588344 1.120116 1.667228 16 6 0 -0.500687 1.527439 1.986338 17 1 0 -0.457564 0.966981 2.926927 18 1 0 -0.427478 2.593112 2.234797 19 1 0 -1.472183 1.329063 1.519924 20 1 0 0.893287 3.169629 0.341754 21 1 0 1.872749 1.982129 -0.522868 22 1 0 -1.048259 0.531050 -2.478269 23 1 0 -1.548484 -0.160132 -0.206373 24 8 0 -2.987528 0.237755 0.138470 25 6 0 -3.738151 -0.901985 0.283775 26 1 0 -4.165206 -1.018559 1.313849 27 6 0 -4.925798 -0.964461 -0.698095 28 1 0 -4.562614 -0.941118 -1.734062 29 1 0 -5.535594 -1.870717 -0.565828 30 1 0 -5.573442 -0.089021 -0.555446 31 1 0 -3.145194 -1.840773 0.133015 32 35 0 2.666477 -0.807000 -0.311894 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9583902 0.3310177 0.3125483 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1074.3826919078 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999124 -0.041830 -0.000261 0.000669 Ang= -4.80 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= 14918700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 168. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1542 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 168. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1521 247. Error on total polarization charges = 0.01155 SCF Done: E(RB3LYP) = -3040.12950602 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19763393D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262595. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.48D+02 1.50D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.47D+01 1.25D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 9.00D-01 1.16D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.81D-03 6.69D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.78D-06 3.08D-04. 53 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.85D-09 5.07D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.81D-12 1.47D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.32D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 538 with 99 vectors. Isotropic polarizability for W= 0.000000 205.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013828 0.000029618 -0.000041178 2 1 0.000062839 -0.000016727 -0.000084962 3 6 0.000006738 -0.000055542 -0.000001751 4 1 -0.000000229 -0.000014267 0.000010591 5 1 -0.000145169 -0.000121831 0.000064021 6 6 -0.000026184 0.000041596 0.000049024 7 6 -0.000006231 -0.000005867 -0.000093675 8 6 -0.000041183 -0.000076299 -0.000101402 9 6 0.000109685 0.000066967 0.000244693 10 1 0.000015601 0.000024893 -0.000000919 11 6 -0.000024649 -0.000102495 -0.000050957 12 1 -0.000004569 -0.000004866 0.000019756 13 1 -0.000046321 0.000005970 -0.000055467 14 1 0.000012026 -0.000017587 0.000046130 15 1 -0.000058295 0.000049828 0.000027660 16 6 -0.000026228 -0.000001017 0.000047562 17 1 0.000003215 -0.000002044 0.000004315 18 1 -0.000001130 -0.000008283 -0.000002326 19 1 0.000250791 0.000030843 0.000123054 20 1 0.000011445 -0.000010102 0.000001178 21 1 -0.000001713 0.000047403 0.000011117 22 1 0.000118259 0.000085625 0.000013231 23 1 -0.000052710 0.000168422 -0.000147711 24 8 0.000317486 0.000095862 0.000090417 25 6 0.000087079 -0.000002655 -0.000046189 26 1 -0.000178291 0.000019145 -0.000015491 27 6 -0.000031971 0.000078814 -0.000395391 28 1 0.000000710 -0.000004919 0.000086713 29 1 0.000033416 0.000022819 0.000000852 30 1 -0.000289717 -0.000305515 0.000014982 31 1 -0.000053781 -0.000011062 -0.000003546 32 35 -0.000027089 -0.000006728 0.000185668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395391 RMS 0.000096983 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000739342 RMS 0.000148960 Search for a saddle point. Step number 35 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.01848 0.00011 0.00232 0.00291 0.00360 Eigenvalues --- 0.00376 0.00512 0.00592 0.01046 0.01403 Eigenvalues --- 0.01757 0.02113 0.02980 0.03624 0.03983 Eigenvalues --- 0.04012 0.04033 0.04224 0.04352 0.04448 Eigenvalues --- 0.04492 0.04548 0.04649 0.04676 0.04789 Eigenvalues --- 0.04856 0.05010 0.05361 0.05456 0.05603 Eigenvalues --- 0.05673 0.06011 0.06257 0.06364 0.06465 Eigenvalues --- 0.07009 0.07125 0.07228 0.07748 0.07943 Eigenvalues --- 0.08823 0.09019 0.10399 0.10640 0.12199 Eigenvalues --- 0.12236 0.12366 0.12563 0.12843 0.13043 Eigenvalues --- 0.14334 0.14720 0.15172 0.16278 0.16330 Eigenvalues --- 0.17169 0.17965 0.18985 0.20182 0.23046 Eigenvalues --- 0.23380 0.24251 0.25164 0.25821 0.25957 Eigenvalues --- 0.26599 0.27308 0.27565 0.28061 0.29853 Eigenvalues --- 0.30613 0.32498 0.32780 0.32938 0.32977 Eigenvalues --- 0.33067 0.33333 0.33354 0.33426 0.33544 Eigenvalues --- 0.33576 0.33662 0.33800 0.33892 0.33916 Eigenvalues --- 0.34364 0.34481 0.35023 0.35342 0.41878 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 -0.65345 0.58645 0.25086 -0.12390 0.11440 D55 D41 D13 D64 D43 1 -0.09508 -0.06965 0.06870 0.06861 0.06844 RFO step: Lambda0=7.201806036D-07 Lambda=-9.01796917D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10995970 RMS(Int)= 0.00662811 Iteration 2 RMS(Cart)= 0.01907103 RMS(Int)= 0.00013723 Iteration 3 RMS(Cart)= 0.00032800 RMS(Int)= 0.00001990 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07865 -0.00009 0.00000 -0.00057 -0.00057 2.07808 R2 2.90051 -0.00013 0.00000 0.00017 0.00017 2.90069 R3 2.89306 0.00003 0.00000 0.00115 0.00116 2.89422 R4 2.07389 -0.00013 0.00000 0.00003 0.00003 2.07393 R5 2.07551 0.00002 0.00000 -0.00004 -0.00004 2.07547 R6 2.07405 -0.00004 0.00000 -0.00020 -0.00020 2.07385 R7 2.90172 0.00016 0.00000 0.00077 0.00075 2.90247 R8 2.91646 0.00001 0.00000 -0.00062 -0.00064 2.91582 R9 2.07498 0.00001 0.00000 0.00004 0.00004 2.07502 R10 2.07180 0.00001 0.00000 -0.00030 -0.00030 2.07150 R11 2.88954 0.00009 0.00000 -0.00104 -0.00104 2.88850 R12 2.07077 0.00003 0.00000 0.00020 0.00020 2.07097 R13 2.93628 -0.00012 0.00000 -0.00088 -0.00088 2.93540 R14 2.75171 -0.00018 0.00000 0.00048 0.00049 2.75220 R15 2.85642 -0.00006 0.00000 -0.00010 -0.00010 2.85632 R16 4.59168 0.00018 0.00000 0.00785 0.00785 4.59953 R17 2.07221 -0.00001 0.00000 0.00008 0.00008 2.07229 R18 2.27835 0.00037 0.00000 -0.00121 -0.00121 2.27714 R19 2.06590 -0.00000 0.00000 -0.00005 -0.00005 2.06585 R20 2.07642 0.00006 0.00000 -0.00079 -0.00079 2.07562 R21 2.06505 0.00001 0.00000 0.00018 0.00018 2.06523 R22 2.07068 -0.00000 0.00000 -0.00024 -0.00024 2.07044 R23 2.07246 0.00000 0.00000 -0.00018 -0.00018 2.07229 R24 2.07069 -0.00022 0.00000 -0.00008 -0.00008 2.07061 R25 2.89571 0.00026 0.00000 0.01433 0.01433 2.91004 R26 2.59351 0.00052 0.00000 0.00138 0.00138 2.59489 R27 2.11870 0.00002 0.00000 -0.00016 -0.00016 2.11854 R28 2.91440 0.00039 0.00000 0.00134 0.00134 2.91574 R29 2.11755 0.00003 0.00000 0.00021 0.00021 2.11776 R30 2.07498 0.00007 0.00000 0.00062 0.00062 2.07560 R31 2.07925 -0.00002 0.00000 -0.00025 -0.00025 2.07901 R32 2.07542 -0.00004 0.00000 -0.00033 -0.00033 2.07509 A1 1.91665 -0.00014 0.00000 -0.00196 -0.00196 1.91469 A2 1.91161 -0.00003 0.00000 -0.00225 -0.00225 1.90936 A3 1.87383 0.00005 0.00000 0.00032 0.00032 1.87414 A4 1.93305 0.00021 0.00000 0.00392 0.00393 1.93698 A5 1.92201 -0.00006 0.00000 -0.00039 -0.00040 1.92161 A6 1.90570 -0.00004 0.00000 0.00024 0.00023 1.90593 A7 1.92873 0.00005 0.00000 -0.00113 -0.00112 1.92760 A8 1.89820 -0.00005 0.00000 0.00173 0.00173 1.89994 A9 1.93357 -0.00019 0.00000 0.00229 0.00227 1.93584 A10 1.86562 -0.00004 0.00000 -0.00221 -0.00221 1.86340 A11 1.91418 0.00002 0.00000 -0.00075 -0.00075 1.91343 A12 1.92233 0.00022 0.00000 -0.00007 -0.00007 1.92226 A13 1.97407 0.00007 0.00000 -0.00038 -0.00040 1.97367 A14 1.93009 0.00003 0.00000 -0.00088 -0.00087 1.92922 A15 1.90004 -0.00005 0.00000 0.00126 0.00126 1.90130 A16 1.90187 -0.00004 0.00000 0.00005 0.00006 1.90193 A17 1.88449 -0.00002 0.00000 0.00001 0.00001 1.88450 A18 1.86989 0.00001 0.00000 -0.00002 -0.00002 1.86986 A19 1.95298 -0.00012 0.00000 0.00066 0.00065 1.95364 A20 1.88875 0.00010 0.00000 0.00153 0.00153 1.89028 A21 1.95626 -0.00014 0.00000 -0.00212 -0.00211 1.95415 A22 1.88546 -0.00008 0.00000 0.00042 0.00043 1.88589 A23 1.90337 0.00030 0.00000 -0.00215 -0.00215 1.90122 A24 1.87398 -0.00006 0.00000 0.00184 0.00184 1.87581 A25 2.03382 0.00015 0.00000 -0.00036 -0.00034 2.03348 A26 2.02145 0.00014 0.00000 -0.00112 -0.00114 2.02031 A27 1.75329 -0.00010 0.00000 0.00114 0.00113 1.75442 A28 2.03366 -0.00026 0.00000 0.00572 0.00570 2.03936 A29 1.84539 -0.00003 0.00000 -0.00387 -0.00386 1.84153 A30 1.70111 0.00007 0.00000 -0.00395 -0.00394 1.69717 A31 2.02338 -0.00016 0.00000 -0.00342 -0.00347 2.01991 A32 1.96136 0.00009 0.00000 -0.00274 -0.00276 1.95860 A33 1.82651 0.00010 0.00000 0.00108 0.00106 1.82757 A34 1.94950 -0.00003 0.00000 -0.00163 -0.00160 1.94790 A35 1.84218 0.00019 0.00000 0.01271 0.01273 1.85491 A36 1.84244 -0.00018 0.00000 -0.00472 -0.00472 1.83772 A37 1.95385 -0.00001 0.00000 -0.00224 -0.00224 1.95161 A38 1.89485 0.00006 0.00000 0.00344 0.00344 1.89828 A39 1.94262 -0.00007 0.00000 0.00013 0.00013 1.94275 A40 1.88628 0.00000 0.00000 -0.00202 -0.00202 1.88426 A41 1.90254 0.00002 0.00000 -0.00015 -0.00016 1.90238 A42 1.88147 0.00001 0.00000 0.00091 0.00091 1.88237 A43 1.93467 0.00002 0.00000 0.00192 0.00192 1.93658 A44 1.90691 -0.00001 0.00000 0.00090 0.00090 1.90781 A45 1.95281 -0.00000 0.00000 -0.00272 -0.00272 1.95009 A46 1.87540 -0.00000 0.00000 0.00052 0.00052 1.87591 A47 1.88354 0.00005 0.00000 0.00063 0.00063 1.88417 A48 1.90872 -0.00005 0.00000 -0.00116 -0.00116 1.90756 A49 1.89845 -0.00020 0.00000 -0.02967 -0.02967 1.86878 A50 1.97354 -0.00008 0.00000 -0.00002 -0.00002 1.97352 A51 1.96863 0.00067 0.00000 0.00458 0.00458 1.97321 A52 1.97369 -0.00018 0.00000 0.00012 0.00013 1.97382 A53 1.86230 -0.00017 0.00000 -0.00052 -0.00053 1.86177 A54 1.81116 0.00003 0.00000 -0.00027 -0.00027 1.81089 A55 1.86283 -0.00034 0.00000 -0.00454 -0.00454 1.85829 A56 1.92314 -0.00017 0.00000 0.00049 0.00049 1.92363 A57 1.96451 -0.00014 0.00000 -0.00179 -0.00179 1.96273 A58 1.91679 0.00066 0.00000 0.00451 0.00451 1.92130 A59 1.89045 0.00006 0.00000 -0.00130 -0.00130 1.88915 A60 1.87617 -0.00020 0.00000 -0.00186 -0.00186 1.87430 A61 1.89032 -0.00022 0.00000 -0.00016 -0.00016 1.89016 A62 3.05658 0.00044 0.00000 0.02030 0.02025 3.07683 A63 3.02879 -0.00074 0.00000 -0.02192 -0.02192 3.00687 D1 0.95948 -0.00003 0.00000 -0.00593 -0.00593 0.95355 D2 3.00228 -0.00008 0.00000 -0.00822 -0.00822 2.99405 D3 -1.16573 0.00004 0.00000 -0.00576 -0.00575 -1.17149 D4 3.07305 -0.00002 0.00000 -0.00749 -0.00749 3.06556 D5 -1.16734 -0.00008 0.00000 -0.00979 -0.00979 -1.17712 D6 0.94784 0.00005 0.00000 -0.00732 -0.00732 0.94052 D7 -1.10043 0.00004 0.00000 -0.00488 -0.00489 -1.10532 D8 0.94236 -0.00002 0.00000 -0.00718 -0.00718 0.93518 D9 3.05754 0.00011 0.00000 -0.00472 -0.00471 3.05282 D10 1.24661 -0.00010 0.00000 0.00097 0.00098 1.24759 D11 -1.02493 0.00001 0.00000 0.00928 0.00927 -1.01566 D12 -3.01550 0.00012 0.00000 0.01552 0.01552 -2.99998 D13 -0.86994 -0.00004 0.00000 0.00237 0.00239 -0.86756 D14 -3.14148 0.00007 0.00000 0.01069 0.01067 -3.13081 D15 1.15114 0.00018 0.00000 0.01693 0.01692 1.16806 D16 -2.98928 -0.00008 0.00000 0.00020 0.00021 -2.98907 D17 1.02237 0.00003 0.00000 0.00851 0.00849 1.03086 D18 -0.96820 0.00014 0.00000 0.01475 0.01475 -0.95346 D19 -0.96564 -0.00001 0.00000 0.00780 0.00780 -0.95784 D20 -3.10422 -0.00003 0.00000 0.00866 0.00866 -3.09556 D21 1.12910 -0.00003 0.00000 0.00844 0.00844 1.13754 D22 -3.09937 0.00004 0.00000 0.00821 0.00821 -3.09116 D23 1.04524 0.00002 0.00000 0.00907 0.00907 1.05431 D24 -1.00462 0.00002 0.00000 0.00885 0.00885 -0.99578 D25 1.13522 -0.00005 0.00000 0.01140 0.01140 1.14662 D26 -1.00335 -0.00007 0.00000 0.01226 0.01226 -0.99109 D27 -3.05321 -0.00007 0.00000 0.01204 0.01203 -3.04118 D28 0.83780 0.00001 0.00000 0.00101 0.00100 0.83880 D29 2.91320 -0.00009 0.00000 0.00291 0.00290 2.91610 D30 -1.30679 -0.00019 0.00000 0.00489 0.00489 -1.30190 D31 2.99202 0.00007 0.00000 -0.00035 -0.00036 2.99166 D32 -1.21577 -0.00003 0.00000 0.00155 0.00155 -1.21422 D33 0.84743 -0.00012 0.00000 0.00354 0.00354 0.85096 D34 -1.26582 0.00005 0.00000 -0.00034 -0.00035 -1.26616 D35 0.80958 -0.00005 0.00000 0.00156 0.00156 0.81114 D36 2.87278 -0.00015 0.00000 0.00354 0.00355 2.87632 D37 -0.74236 -0.00001 0.00000 -0.00892 -0.00894 -0.75130 D38 3.04943 0.00003 0.00000 -0.01725 -0.01725 3.03218 D39 1.24029 -0.00004 0.00000 -0.01297 -0.01298 1.22732 D40 -2.81970 -0.00002 0.00000 -0.01147 -0.01149 -2.83119 D41 0.97209 0.00002 0.00000 -0.01981 -0.01980 0.95229 D42 -0.83705 -0.00005 0.00000 -0.01553 -0.01553 -0.85257 D43 1.43196 -0.00006 0.00000 -0.01274 -0.01275 1.41922 D44 -1.05943 -0.00002 0.00000 -0.02107 -0.02107 -1.08049 D45 -2.86856 -0.00009 0.00000 -0.01679 -0.01679 -2.88535 D46 -2.86460 -0.00002 0.00000 -0.01229 -0.01229 -2.87689 D47 -0.80112 -0.00002 0.00000 -0.00994 -0.00994 -0.81105 D48 1.31516 -0.00010 0.00000 -0.01256 -0.01256 1.30260 D49 1.24618 0.00001 0.00000 -0.01010 -0.01010 1.23608 D50 -2.97352 0.00001 0.00000 -0.00775 -0.00775 -2.98127 D51 -0.85725 -0.00007 0.00000 -0.01037 -0.01037 -0.86762 D52 -0.79266 -0.00002 0.00000 -0.01047 -0.01047 -0.80313 D53 1.27083 -0.00002 0.00000 -0.00812 -0.00812 1.26271 D54 -2.89608 -0.00009 0.00000 -0.01074 -0.01074 -2.90683 D55 0.77738 -0.00005 0.00000 0.00541 0.00540 0.78278 D56 3.05458 -0.00010 0.00000 -0.00337 -0.00338 3.05119 D57 -1.23485 -0.00022 0.00000 -0.00259 -0.00257 -1.23742 D58 -3.01899 0.00006 0.00000 0.01122 0.01121 -3.00779 D59 -0.74180 0.00001 0.00000 0.00244 0.00243 -0.73937 D60 1.25196 -0.00011 0.00000 0.00322 0.00324 1.25520 D61 -1.15245 0.00001 0.00000 0.00667 0.00665 -1.14580 D62 1.12474 -0.00004 0.00000 -0.00211 -0.00213 1.12261 D63 3.11850 -0.00016 0.00000 -0.00133 -0.00132 3.11718 D64 -0.78797 0.00004 0.00000 -0.02112 -0.02111 -0.80908 D65 1.29289 0.00007 0.00000 -0.02276 -0.02275 1.27014 D66 -2.92212 0.00008 0.00000 -0.01941 -0.01940 -2.94152 D67 3.00376 -0.00008 0.00000 -0.02714 -0.02715 2.97661 D68 -1.19856 -0.00004 0.00000 -0.02879 -0.02880 -1.22736 D69 0.86961 -0.00004 0.00000 -0.02543 -0.02544 0.84417 D70 1.05285 -0.00000 0.00000 -0.02224 -0.02224 1.03061 D71 3.13371 0.00004 0.00000 -0.02388 -0.02388 3.10983 D72 -1.08131 0.00004 0.00000 -0.02053 -0.02053 -1.10184 D73 2.34229 -0.00002 0.00000 0.21690 0.21680 2.55909 D74 -1.80584 0.00010 0.00000 0.22597 0.22616 -1.57968 D75 0.29791 0.00005 0.00000 0.22567 0.22558 0.52349 D76 2.06261 0.00003 0.00000 -0.00016 -0.00017 2.06245 D77 -2.10540 0.00025 0.00000 0.00257 0.00257 -2.10283 D78 0.01059 0.00017 0.00000 0.00011 0.00011 0.01071 D79 1.04785 -0.00001 0.00000 0.00672 0.00672 1.05457 D80 -3.12320 -0.00015 0.00000 0.00420 0.00419 -3.11901 D81 -1.01569 -0.00006 0.00000 0.00595 0.00595 -1.00975 D82 -3.05807 0.00022 0.00000 0.00932 0.00932 -3.04875 D83 -0.94594 0.00007 0.00000 0.00680 0.00680 -0.93914 D84 1.16157 0.00016 0.00000 0.00855 0.00855 1.17012 D85 -1.12999 0.00003 0.00000 0.00683 0.00683 -1.12315 D86 0.98214 -0.00011 0.00000 0.00430 0.00431 0.98645 D87 3.08965 -0.00002 0.00000 0.00606 0.00606 3.09571 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.598556 0.001800 NO RMS Displacement 0.123058 0.001200 NO Predicted change in Energy=-5.206890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019554 0.042605 0.096073 2 1 0 -0.055800 0.148246 1.188064 3 6 0 1.496403 0.032723 -0.322226 4 1 0 2.045011 -0.745361 0.225367 5 1 0 1.561722 -0.223917 -1.387229 6 6 0 2.147757 1.400056 -0.066897 7 6 0 1.395357 2.564496 -0.744226 8 6 0 -0.108721 2.503640 -0.478814 9 6 0 -0.734041 1.192164 -0.579404 10 1 0 -1.790139 1.224779 -0.285906 11 6 0 -0.911920 3.682901 -0.977660 12 1 0 -0.442392 4.634570 -0.715055 13 1 0 -0.977053 3.628153 -2.072732 14 1 0 -1.929854 3.666776 -0.580267 15 1 0 1.775219 3.506030 -0.331634 16 6 0 1.635448 2.597025 -2.278560 17 1 0 1.327739 3.559062 -2.703061 18 1 0 2.706362 2.475204 -2.480673 19 1 0 1.077649 1.806789 -2.793333 20 1 0 3.190398 1.400376 -0.411311 21 1 0 2.164133 1.590285 1.012537 22 1 0 -0.455537 -0.908904 -0.174801 23 1 0 -0.738253 0.908902 -1.750638 24 8 0 -0.750264 0.328172 -3.176816 25 6 0 -1.915318 0.745136 -3.772090 26 1 0 -1.742224 1.385235 -4.676047 27 6 0 -2.815385 -0.424010 -4.223360 28 1 0 -3.100519 -1.038972 -3.359117 29 1 0 -3.735032 -0.079260 -4.719098 30 1 0 -2.269562 -1.072285 -4.921653 31 1 0 -2.543301 1.390429 -3.104905 32 35 0 -0.165892 3.072309 1.887097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099674 0.000000 3 C 1.534977 2.168791 0.000000 4 H 2.177173 2.477646 1.098292 0.000000 5 H 2.156270 3.063824 1.097434 1.762368 0.000000 6 C 2.529522 2.828006 1.535922 2.167669 2.173477 7 C 2.993137 3.417289 2.568691 3.509604 2.866422 8 C 2.530542 2.886029 2.950656 3.961116 3.324930 9 C 1.531555 2.161879 2.526920 3.482067 2.815741 10 H 2.195093 2.517825 3.496237 4.341801 3.814002 11 C 3.907979 4.232858 4.421924 5.458958 4.642185 12 H 4.685879 4.888600 5.009015 6.001269 5.298413 13 H 4.307330 4.857082 4.702060 5.791524 4.664090 14 H 4.170401 4.361092 5.001216 5.992959 5.289592 15 H 3.906483 4.115438 3.484493 4.296204 3.882315 16 C 3.843834 4.568843 3.228347 4.196301 2.959328 17 H 4.681022 5.356184 4.258156 5.255305 4.012118 18 H 4.447032 5.148195 3.476868 4.258178 3.129069 19 H 3.546911 4.459484 3.070673 4.069621 2.516986 20 H 3.486435 3.829312 2.178997 2.514251 2.498665 21 H 2.799007 2.652996 2.157187 2.467604 3.068078 22 H 1.097476 1.770525 2.172202 2.537641 2.451229 23 H 2.176024 3.111320 2.793159 3.793118 2.589446 24 O 3.374310 4.423441 3.644651 4.532205 2.975349 25 C 4.381776 5.330780 4.903971 5.821121 4.326249 26 H 5.261145 6.225911 5.592294 6.550302 4.931709 27 C 5.187688 6.101335 5.832578 6.596809 5.219458 28 H 4.779435 5.599701 5.612747 6.277835 5.127295 29 H 6.107179 6.962978 6.834686 7.635465 6.259223 30 H 5.626776 6.612041 6.046343 6.724154 5.281157 31 H 4.316377 5.114710 5.089781 6.058459 4.733681 32 Br 3.524382 3.008473 4.108943 4.714239 4.956911 6 7 8 9 10 6 C 0.000000 7 C 1.542985 0.000000 8 C 2.545440 1.528527 0.000000 9 C 2.934390 2.538660 1.456404 0.000000 10 H 3.947875 3.486013 2.121289 1.096608 0.000000 11 C 3.924602 2.574655 1.511500 2.528640 2.700399 12 H 4.194170 2.768280 2.169794 3.457400 3.691512 13 H 4.330384 2.919695 2.135206 2.867599 3.103234 14 H 4.693451 3.506983 2.163262 2.748394 2.463639 15 H 2.154994 1.095908 2.139084 3.422244 4.232964 16 C 2.566448 1.553346 2.507974 3.236549 4.193851 17 H 3.504725 2.197901 2.850370 3.789863 4.583959 18 H 2.700796 2.177604 3.454409 4.134899 5.157431 19 H 2.957029 2.207691 2.692596 2.925999 3.853588 20 H 1.098053 2.165221 3.479358 3.933552 4.985209 21 H 1.096190 2.150889 2.867789 3.330494 4.178016 22 H 3.481390 3.976753 3.443568 2.157720 2.519149 23 H 3.377169 2.882039 2.134722 1.205008 1.830761 24 O 4.383954 3.939839 3.524692 2.737388 3.200408 25 C 5.537685 4.841343 4.147505 3.433438 3.521252 26 H 6.031288 5.166652 4.640682 4.223292 4.393334 27 C 6.725785 6.226226 5.469807 4.496935 4.390123 28 H 6.658226 6.327364 5.458672 4.278433 4.035628 29 H 7.644512 7.007849 6.148293 5.268731 5.013613 30 H 7.013832 6.641439 6.098795 5.132318 5.195817 31 H 5.588883 4.739648 3.750036 3.113019 2.922576 32 Br 3.459407 3.101489 2.433966 3.152993 3.282299 11 12 13 14 15 11 C 0.000000 12 H 1.093202 0.000000 13 H 1.098373 1.772575 0.000000 14 H 1.092872 1.779701 1.771094 0.000000 15 H 2.769360 2.517621 3.259039 3.716884 0.000000 16 C 3.059503 3.303567 2.816159 4.091448 2.153218 17 H 2.829915 2.870932 2.390430 3.889700 2.413859 18 H 4.099945 4.206533 3.881141 5.150329 2.558906 19 H 3.282507 3.824410 2.838738 4.171605 3.071480 20 H 4.728603 4.873339 5.009087 5.601972 2.538279 21 H 4.219245 4.364197 4.851684 4.858968 2.372369 22 H 4.683753 5.569753 4.945604 4.824403 4.948992 23 H 2.884914 3.878217 2.748654 3.224213 3.882808 24 O 4.014552 4.969921 3.487164 4.390874 4.957006 25 C 4.176855 5.161654 3.475622 4.327116 5.751464 26 H 4.432465 5.285565 3.520429 4.692126 5.978637 27 C 5.569961 6.597615 4.942134 5.548948 7.187795 28 H 5.723407 6.800425 5.286393 5.588965 7.320897 29 H 6.010173 7.006713 5.324905 5.866974 7.903608 30 H 6.325352 7.321353 5.646331 6.435972 7.641303 31 H 3.527323 4.544189 2.919918 3.454254 5.551254 32 Br 3.022617 3.047673 4.080097 3.090767 2.979732 16 17 18 19 20 16 C 0.000000 17 H 1.095628 0.000000 18 H 1.096607 1.767712 0.000000 19 H 1.095721 1.772331 1.788084 0.000000 20 H 2.708590 3.658079 2.381555 3.209814 0.000000 21 H 3.482005 4.287343 3.644121 3.963833 1.765398 22 H 4.592338 5.434602 5.173668 4.072144 4.322216 23 H 2.960223 3.492676 3.853781 2.278358 4.179670 24 O 3.412650 3.870555 4.128271 2.382149 4.932185 25 C 4.274116 4.424751 5.101061 3.323089 6.147561 26 H 4.315675 4.247690 5.079136 3.416724 6.520656 27 C 5.720037 5.944885 6.475500 4.709263 7.343672 28 H 6.067740 6.417305 6.844046 5.086802 7.363125 29 H 6.477715 6.552362 7.281991 5.516126 8.289024 30 H 5.974854 6.269937 6.580493 4.901289 7.501226 31 H 4.427264 4.455267 5.396793 3.658102 6.334891 32 Br 4.563269 4.851538 5.261540 5.005434 4.398036 21 22 23 24 25 21 H 0.000000 22 H 3.810300 0.000000 23 H 4.064882 2.422315 0.000000 24 O 5.257120 3.260263 1.539927 0.000000 25 C 6.344199 4.219870 2.344903 1.373158 0.000000 26 H 6.903743 5.213430 3.129356 2.085441 1.121082 27 C 7.501173 4.711139 3.493635 2.434288 1.542942 28 H 7.330819 4.141584 3.458571 2.725072 2.181351 29 H 8.392804 5.665159 4.332309 3.384299 2.210840 30 H 7.871566 5.084288 4.040464 2.704442 2.179450 31 H 6.257252 4.269801 2.307402 2.085316 1.120671 32 Br 2.896596 4.492813 4.270954 5.789214 6.364168 26 27 28 29 30 26 H 0.000000 27 C 2.151736 0.000000 28 H 3.075069 1.098360 0.000000 29 H 2.473436 1.100163 1.781348 0.000000 30 H 2.525433 1.098088 1.770063 1.781777 0.000000 31 H 1.763587 2.148758 2.505415 2.487132 3.072535 32 Br 6.957435 7.522084 7.282680 8.143277 8.243917 31 32 31 H 0.000000 32 Br 5.779349 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149155 0.723592 -1.760921 2 1 0 0.795089 0.468488 -2.263522 3 6 0 -0.048175 2.129125 -1.152286 4 1 0 0.243289 2.859244 -1.919240 5 1 0 -1.038896 2.430287 -0.788782 6 6 0 0.968227 2.156407 -0.001097 7 6 0 0.673282 1.107373 1.091303 8 6 0 0.403876 -0.275091 0.497493 9 6 0 -0.449424 -0.320983 -0.681865 10 1 0 -0.515194 -1.335282 -1.093473 11 6 0 0.250254 -1.399943 1.495361 12 1 0 1.034324 -1.377500 2.256821 13 1 0 -0.717890 -1.292287 2.002836 14 1 0 0.262639 -2.374302 1.000549 15 1 0 1.551642 1.032083 1.742326 16 6 0 -0.532553 1.517677 1.980402 17 1 0 -0.564844 0.919114 2.897507 18 1 0 -0.424151 2.568055 2.276211 19 1 0 -1.486072 1.385476 1.457020 20 1 0 1.001285 3.152391 0.460038 21 1 0 1.967386 1.953642 -0.403838 22 1 0 -0.941858 0.697117 -2.519455 23 1 0 -1.563012 -0.058693 -0.303484 24 8 0 -3.024409 0.346237 -0.035673 25 6 0 -3.705541 -0.798769 0.296868 26 1 0 -4.134186 -0.769972 1.332368 27 6 0 -4.877636 -1.103832 -0.659061 28 1 0 -4.506254 -1.239248 -1.683821 29 1 0 -5.430267 -2.010293 -0.370470 30 1 0 -5.581386 -0.261028 -0.673723 31 1 0 -3.054838 -1.711155 0.303086 32 35 0 2.631415 -0.863411 -0.287450 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9384467 0.3366123 0.3136172 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1074.9429394992 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999946 -0.005060 0.006268 0.006596 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= 14520000. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 4.12D-15 for 1445 243. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 577 477. Error on total polarization charges = 0.01164 SCF Done: E(RB3LYP) = -3040.12938492 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19764469D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262595. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.50D+02 1.50D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.53D+01 1.28D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.98D-01 1.21D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.73D-03 6.38D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.60D-06 2.98D-04. 54 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.72D-09 4.96D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.75D-12 1.26D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.27D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 539 with 99 vectors. Isotropic polarizability for W= 0.000000 205.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 0.000007610 -0.000089877 0.000022500 2 1 -0.000056718 0.000022578 0.000051398 3 6 -0.000030106 0.000081143 -0.000025620 4 1 -0.000017003 -0.000016126 0.000016923 5 1 0.000142210 0.000112635 0.000036620 6 6 0.000046971 -0.000193901 0.000027715 7 6 -0.000005965 0.000037706 0.000024727 8 6 -0.000059050 -0.000092704 -0.000076650 9 6 -0.000032982 0.000034367 0.000049732 10 1 -0.000001830 0.000051988 -0.000020401 11 6 0.000012813 0.000160052 -0.000090782 12 1 0.000009363 -0.000004781 0.000077379 13 1 -0.000075325 -0.000348460 -0.000001807 14 1 0.000017545 -0.000017650 -0.000020571 15 1 0.000015998 -0.000019073 0.000017649 16 6 -0.000044432 0.000009852 -0.000019629 17 1 0.000031530 -0.000005133 0.000020956 18 1 0.000011091 -0.000016847 0.000012437 19 1 -0.000049060 -0.000203227 -0.000025117 20 1 0.000000216 -0.000018619 0.000015973 21 1 -0.000096594 -0.000074805 -0.000013481 22 1 -0.000055909 -0.000058027 0.000060784 23 1 -0.000040726 0.000058026 0.000072089 24 8 -0.000270976 0.000799003 -0.000318734 25 6 0.000157618 0.000157959 0.000007743 26 1 -0.000100259 0.000031870 -0.000041420 27 6 0.000278816 -0.000575892 0.000312525 28 1 0.000046400 0.000120193 -0.000043516 29 1 0.000018822 0.000057752 -0.000048843 30 1 -0.000158678 -0.000097569 -0.000089181 31 1 0.000157281 0.000078294 0.000001717 32 35 0.000141328 0.000019271 0.000006881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799003 RMS 0.000140031 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000859883 RMS 0.000171564 Search for a saddle point. Step number 36 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.01876 0.00060 0.00196 0.00256 0.00290 Eigenvalues --- 0.00320 0.00482 0.00553 0.00886 0.01290 Eigenvalues --- 0.01689 0.02062 0.02717 0.03077 0.03575 Eigenvalues --- 0.03933 0.04023 0.04050 0.04178 0.04346 Eigenvalues --- 0.04433 0.04511 0.04559 0.04597 0.04737 Eigenvalues --- 0.04845 0.05005 0.05084 0.05362 0.05635 Eigenvalues --- 0.05692 0.05912 0.06294 0.06543 0.06686 Eigenvalues --- 0.06819 0.07069 0.07280 0.07686 0.07801 Eigenvalues --- 0.08768 0.08964 0.10276 0.10592 0.12017 Eigenvalues --- 0.12074 0.12229 0.12433 0.12665 0.12975 Eigenvalues --- 0.14084 0.14631 0.15145 0.16284 0.16432 Eigenvalues --- 0.16601 0.17774 0.18871 0.19623 0.22828 Eigenvalues --- 0.23095 0.24280 0.25315 0.25702 0.25751 Eigenvalues --- 0.26624 0.27303 0.27392 0.28059 0.29677 Eigenvalues --- 0.30635 0.32529 0.32781 0.32930 0.32995 Eigenvalues --- 0.33077 0.33317 0.33328 0.33397 0.33555 Eigenvalues --- 0.33596 0.33715 0.33860 0.33915 0.33950 Eigenvalues --- 0.34407 0.34487 0.34885 0.35178 0.41738 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 0.66577 -0.57030 -0.24273 0.12224 -0.11637 D55 D43 D68 D13 D41 1 0.09331 -0.07236 0.07127 -0.06891 0.06749 RFO step: Lambda0=3.510499775D-08 Lambda=-4.32625444D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14070079 RMS(Int)= 0.01018998 Iteration 2 RMS(Cart)= 0.03625316 RMS(Int)= 0.00044028 Iteration 3 RMS(Cart)= 0.00088329 RMS(Int)= 0.00003183 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00003183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07808 0.00006 0.00000 -0.00008 -0.00008 2.07800 R2 2.90069 -0.00002 0.00000 -0.00013 -0.00014 2.90055 R3 2.89422 0.00010 0.00000 0.00025 0.00024 2.89446 R4 2.07393 0.00006 0.00000 0.00031 0.00031 2.07424 R5 2.07547 0.00001 0.00000 0.00007 0.00007 2.07554 R6 2.07385 -0.00005 0.00000 -0.00088 -0.00088 2.07297 R7 2.90247 -0.00027 0.00000 -0.00040 -0.00038 2.90209 R8 2.91582 0.00012 0.00000 0.00070 0.00071 2.91653 R9 2.07502 -0.00000 0.00000 0.00002 0.00002 2.07504 R10 2.07150 -0.00003 0.00000 -0.00016 -0.00016 2.07134 R11 2.88850 0.00001 0.00000 0.00012 0.00012 2.88862 R12 2.07097 -0.00000 0.00000 -0.00014 -0.00014 2.07083 R13 2.93540 0.00001 0.00000 0.00018 0.00018 2.93558 R14 2.75220 -0.00043 0.00000 0.00126 0.00124 2.75345 R15 2.85632 -0.00013 0.00000 0.00092 0.00092 2.85724 R16 4.59953 0.00001 0.00000 -0.00298 -0.00298 4.59654 R17 2.07229 -0.00000 0.00000 -0.00020 -0.00020 2.07209 R18 2.27714 -0.00003 0.00000 -0.00550 -0.00550 2.27163 R19 2.06585 0.00001 0.00000 0.00000 0.00000 2.06585 R20 2.07562 0.00002 0.00000 0.00041 0.00041 2.07603 R21 2.06523 -0.00002 0.00000 -0.00002 -0.00002 2.06521 R22 2.07044 -0.00001 0.00000 0.00005 0.00005 2.07049 R23 2.07229 0.00001 0.00000 -0.00007 -0.00007 2.07222 R24 2.07061 0.00018 0.00000 -0.00123 -0.00123 2.06938 R25 2.91004 -0.00001 0.00000 0.01045 0.01045 2.92049 R26 2.59489 -0.00048 0.00000 -0.00292 -0.00292 2.59197 R27 2.11854 0.00003 0.00000 -0.00066 -0.00066 2.11788 R28 2.91574 0.00025 0.00000 0.00298 0.00298 2.91871 R29 2.11776 -0.00004 0.00000 0.00093 0.00093 2.11869 R30 2.07560 -0.00011 0.00000 -0.00078 -0.00078 2.07482 R31 2.07901 0.00002 0.00000 0.00049 0.00049 2.07950 R32 2.07509 0.00004 0.00000 0.00064 0.00064 2.07573 A1 1.91469 0.00007 0.00000 0.00360 0.00360 1.91829 A2 1.90936 -0.00007 0.00000 0.00137 0.00138 1.91074 A3 1.87414 -0.00002 0.00000 0.00247 0.00247 1.87661 A4 1.93698 -0.00001 0.00000 -0.00277 -0.00279 1.93419 A5 1.92161 -0.00002 0.00000 -0.00109 -0.00109 1.92052 A6 1.90593 0.00006 0.00000 -0.00343 -0.00343 1.90250 A7 1.92760 -0.00005 0.00000 0.00063 0.00063 1.92823 A8 1.89994 0.00010 0.00000 -0.00277 -0.00277 1.89717 A9 1.93584 0.00008 0.00000 0.00146 0.00146 1.93730 A10 1.86340 0.00002 0.00000 0.00183 0.00183 1.86524 A11 1.91343 0.00004 0.00000 0.00037 0.00037 1.91381 A12 1.92226 -0.00019 0.00000 -0.00156 -0.00157 1.92069 A13 1.97367 -0.00013 0.00000 0.00092 0.00092 1.97460 A14 1.92922 -0.00004 0.00000 -0.00039 -0.00039 1.92882 A15 1.90130 0.00006 0.00000 -0.00008 -0.00008 1.90122 A16 1.90193 0.00008 0.00000 0.00002 0.00002 1.90194 A17 1.88450 0.00003 0.00000 -0.00081 -0.00081 1.88369 A18 1.86986 0.00000 0.00000 0.00031 0.00031 1.87017 A19 1.95364 0.00005 0.00000 -0.00095 -0.00095 1.95269 A20 1.89028 0.00000 0.00000 -0.00129 -0.00129 1.88899 A21 1.95415 -0.00011 0.00000 0.00294 0.00293 1.95708 A22 1.88589 -0.00006 0.00000 -0.00030 -0.00030 1.88559 A23 1.90122 0.00003 0.00000 0.00180 0.00180 1.90301 A24 1.87581 0.00010 0.00000 -0.00240 -0.00240 1.87341 A25 2.03348 -0.00006 0.00000 0.00002 -0.00001 2.03347 A26 2.02031 0.00039 0.00000 0.00176 0.00176 2.02207 A27 1.75442 -0.00022 0.00000 -0.00292 -0.00291 1.75151 A28 2.03936 -0.00039 0.00000 0.00088 0.00089 2.04025 A29 1.84153 0.00023 0.00000 0.00017 0.00017 1.84170 A30 1.69717 0.00010 0.00000 -0.00139 -0.00139 1.69578 A31 2.01991 0.00010 0.00000 0.00157 0.00162 2.02153 A32 1.95860 -0.00022 0.00000 0.00050 0.00056 1.95916 A33 1.82757 0.00047 0.00000 -0.01470 -0.01467 1.81290 A34 1.94790 0.00020 0.00000 0.00007 -0.00004 1.94786 A35 1.85491 -0.00065 0.00000 0.00804 0.00800 1.86292 A36 1.83772 0.00007 0.00000 0.00433 0.00429 1.84201 A37 1.95161 0.00005 0.00000 -0.00133 -0.00133 1.95028 A38 1.89828 -0.00036 0.00000 0.00489 0.00489 1.90318 A39 1.94275 0.00001 0.00000 -0.00054 -0.00054 1.94221 A40 1.88426 0.00024 0.00000 -0.00223 -0.00223 1.88203 A41 1.90238 0.00001 0.00000 -0.00068 -0.00068 1.90170 A42 1.88237 0.00006 0.00000 -0.00012 -0.00012 1.88225 A43 1.93658 0.00002 0.00000 -0.00113 -0.00113 1.93546 A44 1.90781 -0.00001 0.00000 0.00043 0.00043 1.90824 A45 1.95009 -0.00008 0.00000 0.00286 0.00286 1.95296 A46 1.87591 0.00000 0.00000 -0.00002 -0.00002 1.87589 A47 1.88417 0.00006 0.00000 -0.00049 -0.00049 1.88367 A48 1.90756 0.00001 0.00000 -0.00179 -0.00179 1.90577 A49 1.86878 0.00039 0.00000 0.02195 0.02195 1.89073 A50 1.97352 0.00035 0.00000 -0.00346 -0.00346 1.97006 A51 1.97321 -0.00086 0.00000 -0.00127 -0.00127 1.97193 A52 1.97382 0.00013 0.00000 0.00055 0.00055 1.97436 A53 1.86177 0.00030 0.00000 0.00302 0.00302 1.86478 A54 1.81089 -0.00012 0.00000 0.00076 0.00076 1.81165 A55 1.85829 0.00027 0.00000 0.00090 0.00090 1.85919 A56 1.92363 -0.00013 0.00000 -0.00427 -0.00427 1.91936 A57 1.96273 -0.00011 0.00000 0.00050 0.00050 1.96322 A58 1.92130 0.00032 0.00000 0.00237 0.00237 1.92367 A59 1.88915 0.00008 0.00000 0.00064 0.00063 1.88978 A60 1.87430 -0.00004 0.00000 0.00172 0.00172 1.87603 A61 1.89016 -0.00012 0.00000 -0.00087 -0.00087 1.88929 A62 3.07683 0.00002 0.00000 -0.03697 -0.03688 3.03995 A63 3.00687 0.00055 0.00000 -0.01815 -0.01812 2.98875 D1 0.95355 0.00000 0.00000 -0.00005 -0.00004 0.95351 D2 2.99405 0.00005 0.00000 0.00090 0.00090 2.99495 D3 -1.17149 -0.00007 0.00000 -0.00194 -0.00194 -1.17343 D4 3.06556 -0.00005 0.00000 0.00226 0.00225 3.06782 D5 -1.17712 0.00000 0.00000 0.00321 0.00320 -1.17393 D6 0.94052 -0.00013 0.00000 0.00037 0.00036 0.94088 D7 -1.10532 0.00000 0.00000 -0.00459 -0.00459 -1.10991 D8 0.93518 0.00006 0.00000 -0.00364 -0.00365 0.93154 D9 3.05282 -0.00007 0.00000 -0.00648 -0.00648 3.04634 D10 1.24759 0.00019 0.00000 0.00278 0.00276 1.25035 D11 -1.01566 0.00001 0.00000 0.00074 0.00077 -1.01490 D12 -2.99998 -0.00023 0.00000 0.00367 0.00366 -2.99633 D13 -0.86756 0.00016 0.00000 -0.00084 -0.00085 -0.86841 D14 -3.13081 -0.00002 0.00000 -0.00288 -0.00284 -3.13365 D15 1.16806 -0.00026 0.00000 0.00005 0.00005 1.16811 D16 -2.98907 0.00015 0.00000 0.00457 0.00455 -2.98452 D17 1.03086 -0.00003 0.00000 0.00253 0.00256 1.03342 D18 -0.95346 -0.00027 0.00000 0.00546 0.00545 -0.94801 D19 -0.95784 -0.00001 0.00000 -0.00055 -0.00056 -0.95840 D20 -3.09556 0.00002 0.00000 -0.00095 -0.00095 -3.09651 D21 1.13754 -0.00000 0.00000 -0.00105 -0.00105 1.13650 D22 -3.09116 -0.00003 0.00000 -0.00257 -0.00258 -3.09374 D23 1.05431 -0.00000 0.00000 -0.00297 -0.00297 1.05134 D24 -0.99578 -0.00002 0.00000 -0.00307 -0.00307 -0.99884 D25 1.14662 0.00004 0.00000 -0.00410 -0.00411 1.14251 D26 -0.99109 0.00007 0.00000 -0.00450 -0.00450 -0.99559 D27 -3.04118 0.00005 0.00000 -0.00460 -0.00460 -3.04578 D28 0.83880 0.00013 0.00000 -0.00191 -0.00191 0.83690 D29 2.91610 0.00008 0.00000 -0.00368 -0.00367 2.91243 D30 -1.30190 0.00014 0.00000 -0.00572 -0.00571 -1.30761 D31 2.99166 0.00004 0.00000 -0.00176 -0.00176 2.98990 D32 -1.21422 -0.00001 0.00000 -0.00353 -0.00353 -1.21775 D33 0.85096 0.00005 0.00000 -0.00557 -0.00557 0.84539 D34 -1.26616 0.00011 0.00000 -0.00183 -0.00183 -1.26799 D35 0.81114 0.00006 0.00000 -0.00360 -0.00359 0.80754 D36 2.87632 0.00012 0.00000 -0.00564 -0.00564 2.87069 D37 -0.75130 -0.00012 0.00000 0.00191 0.00193 -0.74937 D38 3.03218 0.00011 0.00000 -0.00234 -0.00233 3.02985 D39 1.22732 -0.00001 0.00000 0.00030 0.00031 1.22763 D40 -2.83119 -0.00011 0.00000 0.00427 0.00427 -2.82692 D41 0.95229 0.00012 0.00000 0.00002 0.00002 0.95230 D42 -0.85257 0.00000 0.00000 0.00266 0.00266 -0.84992 D43 1.41922 -0.00021 0.00000 0.00631 0.00632 1.42554 D44 -1.08049 0.00002 0.00000 0.00207 0.00207 -1.07843 D45 -2.88535 -0.00010 0.00000 0.00471 0.00471 -2.88065 D46 -2.87689 -0.00000 0.00000 0.01012 0.01012 -2.86677 D47 -0.81105 0.00001 0.00000 0.00967 0.00967 -0.80138 D48 1.30260 -0.00004 0.00000 0.00958 0.00958 1.31218 D49 1.23608 -0.00000 0.00000 0.00800 0.00800 1.24408 D50 -2.98127 0.00000 0.00000 0.00756 0.00755 -2.97371 D51 -0.86762 -0.00004 0.00000 0.00746 0.00746 -0.86016 D52 -0.80313 0.00000 0.00000 0.00872 0.00872 -0.79441 D53 1.26271 0.00001 0.00000 0.00827 0.00827 1.27098 D54 -2.90683 -0.00003 0.00000 0.00817 0.00818 -2.89865 D55 0.78278 -0.00004 0.00000 0.00095 0.00096 0.78374 D56 3.05119 -0.00007 0.00000 0.00319 0.00322 3.05442 D57 -1.23742 -0.00024 0.00000 0.01290 0.01287 -1.22455 D58 -3.00779 0.00002 0.00000 0.00557 0.00558 -3.00221 D59 -0.73937 -0.00001 0.00000 0.00781 0.00784 -0.73153 D60 1.25520 -0.00019 0.00000 0.01752 0.01749 1.27269 D61 -1.14580 0.00011 0.00000 0.00439 0.00440 -1.14140 D62 1.12261 0.00009 0.00000 0.00663 0.00667 1.12928 D63 3.11718 -0.00009 0.00000 0.01634 0.01631 3.13350 D64 -0.80908 0.00002 0.00000 0.00180 0.00180 -0.80728 D65 1.27014 0.00012 0.00000 0.00140 0.00140 1.27154 D66 -2.94152 -0.00003 0.00000 0.00402 0.00401 -2.93751 D67 2.97661 0.00012 0.00000 -0.00214 -0.00213 2.97448 D68 -1.22736 0.00022 0.00000 -0.00254 -0.00254 -1.22989 D69 0.84417 0.00007 0.00000 0.00008 0.00008 0.84424 D70 1.03061 -0.00008 0.00000 -0.00181 -0.00181 1.02880 D71 3.10983 0.00002 0.00000 -0.00221 -0.00221 3.10761 D72 -1.10184 -0.00013 0.00000 0.00040 0.00041 -1.10143 D73 2.55909 -0.00040 0.00000 -0.25451 -0.25447 2.30462 D74 -1.57968 -0.00034 0.00000 -0.26591 -0.26619 -1.84586 D75 0.52349 -0.00048 0.00000 -0.24599 -0.24575 0.27773 D76 2.06245 0.00031 0.00000 0.19974 0.19973 2.26218 D77 -2.10283 0.00032 0.00000 0.20015 0.20015 -1.90268 D78 0.01071 0.00012 0.00000 0.20079 0.20079 0.21150 D79 1.05457 -0.00005 0.00000 -0.00846 -0.00846 1.04611 D80 -3.11901 -0.00012 0.00000 -0.01030 -0.01030 -3.12931 D81 -1.00975 -0.00012 0.00000 -0.00941 -0.00941 -1.01916 D82 -3.04875 0.00004 0.00000 -0.01151 -0.01151 -3.06026 D83 -0.93914 -0.00003 0.00000 -0.01335 -0.01335 -0.95250 D84 1.17012 -0.00003 0.00000 -0.01246 -0.01246 1.15766 D85 -1.12315 0.00015 0.00000 -0.00897 -0.00897 -1.13212 D86 0.98645 0.00008 0.00000 -0.01081 -0.01081 0.97564 D87 3.09571 0.00008 0.00000 -0.00992 -0.00992 3.08579 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.738813 0.001800 NO RMS Displacement 0.168817 0.001200 NO Predicted change in Energy=-2.860125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088480 0.060540 -0.053778 2 1 0 -0.185407 0.093708 1.041070 3 6 0 1.394638 0.010554 -0.445945 4 1 0 1.896487 -0.828289 0.054866 5 1 0 1.467106 -0.173461 -1.524941 6 6 0 2.103319 1.324925 -0.087293 7 6 0 1.420736 2.567777 -0.696688 8 6 0 -0.090012 2.559591 -0.463955 9 6 0 -0.772028 1.287703 -0.664417 10 1 0 -1.832311 1.350842 -0.392149 11 6 0 -0.829745 3.807177 -0.891062 12 1 0 -0.322039 4.714570 -0.553476 13 1 0 -0.878334 3.837209 -1.988164 14 1 0 -1.854101 3.810869 -0.510239 15 1 0 1.834069 3.458775 -0.210754 16 6 0 1.698058 2.700216 -2.219429 17 1 0 1.452521 3.706991 -2.575205 18 1 0 2.765213 2.534722 -2.409837 19 1 0 1.112530 1.983668 -2.804998 20 1 0 3.151773 1.297954 -0.412504 21 1 0 2.105815 1.441704 1.002573 22 1 0 -0.600723 -0.845020 -0.403605 23 1 0 -0.755515 1.068532 -1.846250 24 8 0 -0.716093 0.514932 -3.288611 25 6 0 -1.952224 0.696924 -3.854455 26 1 0 -1.902985 1.190995 -4.859199 27 6 0 -2.729602 -0.624309 -4.043031 28 1 0 -2.880725 -1.112467 -3.071252 29 1 0 -3.714653 -0.470223 -4.508719 30 1 0 -2.155215 -1.315962 -4.674096 31 1 0 -2.615187 1.374276 -3.255557 32 35 0 -0.165346 2.967929 1.932728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099630 0.000000 3 C 1.534905 2.171329 0.000000 4 H 2.177593 2.481322 1.098326 0.000000 5 H 2.153816 3.063754 1.096971 1.763223 0.000000 6 C 2.530568 2.833260 1.535719 2.167791 2.171811 7 C 2.996214 3.423523 2.569619 3.510617 2.864007 8 C 2.532489 2.890463 2.949932 3.961449 3.319620 9 C 1.531681 2.162969 2.524536 3.480770 2.808776 10 H 2.195523 2.519285 3.494634 4.341931 3.806950 11 C 3.909963 4.235346 4.422709 5.460281 4.639268 12 H 4.686602 4.890154 5.008623 6.001268 5.295057 13 H 4.316126 4.865203 4.710428 5.800041 4.669169 14 H 4.170220 4.359860 5.000083 5.992331 5.285349 15 H 3.907536 4.119347 3.484056 4.295738 3.880063 16 C 3.853524 4.579538 3.235984 4.202635 2.965413 17 H 4.693494 5.368060 4.266233 5.261477 4.020096 18 H 4.451534 5.154945 3.479478 4.259024 3.130875 19 H 3.565117 4.477592 3.088349 4.086626 2.533274 20 H 3.486992 3.834039 2.178541 2.512984 2.498136 21 H 2.799718 2.658622 2.156888 2.468772 3.066763 22 H 1.097639 1.772226 2.171466 2.539003 2.446283 23 H 2.161930 3.100310 2.775488 3.774293 2.566287 24 O 3.326336 4.382372 3.576357 4.450691 2.889770 25 C 4.280616 5.239435 4.826026 5.694000 4.228005 26 H 5.259508 6.242378 5.634232 6.531579 4.933206 27 C 4.833083 5.730320 5.509214 6.183451 4.914916 28 H 4.275247 5.062686 5.141220 5.716216 4.709187 29 H 5.768652 6.601042 6.545390 7.241506 5.986787 30 H 5.245331 6.207289 5.677883 6.246374 4.933933 31 H 4.285037 5.099479 5.082554 6.013767 4.696343 32 Br 3.522076 3.009419 4.103377 4.710498 4.948606 6 7 8 9 10 6 C 0.000000 7 C 1.543361 0.000000 8 C 2.544990 1.528591 0.000000 9 C 2.932930 2.539260 1.457062 0.000000 10 H 3.947505 3.486544 2.121753 1.096502 0.000000 11 C 3.925620 2.576540 1.511985 2.530306 2.699562 12 H 4.193969 2.768843 2.169282 3.458065 3.690747 13 H 4.337642 2.926617 2.139386 2.874645 3.104731 14 H 4.692545 3.507791 2.163296 2.749730 2.462956 15 H 2.154310 1.095835 2.138862 3.422149 4.233040 16 C 2.569371 1.553444 2.509712 3.242619 4.198007 17 H 3.505351 2.197191 2.855400 3.801668 4.594267 18 H 2.701097 2.177979 3.455341 4.136861 5.158475 19 H 2.966738 2.209332 2.694119 2.935645 3.859326 20 H 1.098064 2.165571 3.479014 3.931892 4.984406 21 H 1.096107 2.150549 2.867408 3.329347 4.178796 22 H 3.481459 3.977358 3.443231 2.155429 2.517687 23 H 3.366393 2.881891 2.139367 1.202097 1.831283 24 O 4.342074 3.936785 3.542779 2.736183 3.214682 25 C 5.570757 4.984821 4.293350 3.452278 3.525557 26 H 6.232134 5.501740 4.947534 4.345642 4.470467 27 C 6.542516 6.213914 5.469410 4.347749 4.246798 28 H 6.299651 6.138837 5.298121 4.000035 3.787434 29 H 7.524651 7.080483 6.219157 5.150534 4.879102 30 H 6.793244 6.609888 6.083606 4.976927 5.054817 31 H 5.683717 4.925538 3.946457 3.180996 2.968594 32 Br 3.453518 3.096709 2.432387 3.152203 3.286152 11 12 13 14 15 11 C 0.000000 12 H 1.093202 0.000000 13 H 1.098588 1.771315 0.000000 14 H 1.092860 1.779258 1.771179 0.000000 15 H 2.771301 2.518587 3.264893 3.717023 0.000000 16 C 3.062631 3.303605 2.825602 4.095449 2.151438 17 H 2.838153 2.872572 2.407168 3.899823 2.407866 18 H 4.104820 4.210574 3.892264 5.155103 2.560638 19 H 3.280361 3.819053 2.840136 4.171987 3.070287 20 H 4.730507 4.874474 5.017198 5.602058 2.538935 21 H 4.218866 4.362042 4.856757 4.856179 2.369511 22 H 4.683268 5.568587 4.950874 4.822823 4.948540 23 H 2.901391 3.892654 2.775031 3.242256 3.885107 24 O 4.074314 5.027246 3.571416 4.458431 4.964145 25 C 4.440195 5.449353 3.807582 4.570565 5.936362 26 H 4.872613 5.783962 4.036731 5.077359 6.380943 27 C 5.760420 6.817403 5.249268 5.737414 7.223920 28 H 5.758702 6.844007 5.448114 5.643756 7.162960 29 H 6.301293 7.350908 5.740373 6.146319 8.043497 30 H 6.504980 7.530429 5.949776 6.611563 7.657279 31 H 3.833751 4.870045 3.269401 3.748734 5.780298 32 Br 3.019860 3.042452 4.078896 3.087155 2.972054 16 17 18 19 20 16 C 0.000000 17 H 1.095655 0.000000 18 H 1.096570 1.767688 0.000000 19 H 1.095069 1.771508 1.786386 0.000000 20 H 2.710093 3.656253 2.380831 3.217568 0.000000 21 H 3.483018 4.284718 3.643354 3.972145 1.765541 22 H 4.598946 5.445407 5.174664 4.086979 4.321301 23 H 2.970130 3.516854 3.855240 2.290472 4.168352 24 O 3.427352 3.924420 4.119622 2.394771 4.883185 25 C 4.473371 4.721152 5.264850 3.485655 6.185390 26 H 4.713135 4.775592 5.440317 3.733818 6.733135 27 C 5.829422 6.197163 6.545212 4.805855 7.174008 28 H 6.018921 6.500020 6.753968 5.059944 7.019267 29 H 6.677572 6.920063 7.444707 5.676789 8.188603 30 H 6.082992 6.530785 6.645694 5.005920 7.290942 31 H 4.629877 4.738215 5.568715 3.803976 6.430132 32 Br 4.558985 4.846150 5.256778 5.004776 4.392289 21 22 23 24 25 21 H 0.000000 22 H 3.812059 0.000000 23 H 4.054906 2.401430 0.000000 24 O 5.218843 3.191556 1.545455 0.000000 25 C 6.372841 4.014039 2.367085 1.371613 0.000000 26 H 7.105891 5.068881 3.226382 2.081471 1.120732 27 C 7.287509 4.222115 3.404200 2.433360 1.544517 28 H 6.927151 3.519414 3.282363 2.716856 2.179316 29 H 8.240609 5.166138 4.267669 3.383867 2.212792 30 H 7.614832 4.568952 3.954957 2.709763 2.182825 31 H 6.357993 4.137265 2.353296 2.084736 1.121162 32 Br 2.890108 4.492948 4.270443 5.795075 6.468530 26 27 28 29 30 26 H 0.000000 27 C 2.155169 0.000000 28 H 3.075495 1.097949 0.000000 29 H 2.482866 1.100424 1.781635 0.000000 30 H 2.526404 1.098429 1.771125 1.781704 0.000000 31 H 1.764225 2.151174 2.507663 2.486246 3.075907 32 Br 7.232368 7.428949 7.004480 8.118541 8.121664 31 32 31 H 0.000000 32 Br 5.954809 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311973 0.376673 -1.755337 2 1 0 0.596449 0.059218 -2.287482 3 6 0 -0.218528 1.868260 -1.405524 4 1 0 -0.019670 2.462748 -2.307389 5 1 0 -1.188251 2.199014 -1.013627 6 6 0 0.883434 2.121834 -0.366385 7 6 0 0.718926 1.272292 0.911574 8 6 0 0.456833 -0.198507 0.588081 9 6 0 -0.484820 -0.469421 -0.490309 10 1 0 -0.546218 -1.541337 -0.712893 11 6 0 0.430881 -1.139430 1.771334 12 1 0 1.273034 -0.964792 2.446146 13 1 0 -0.495030 -0.975523 2.339416 14 1 0 0.445266 -2.183369 1.448335 15 1 0 1.650400 1.332668 1.485650 16 6 0 -0.421975 1.801596 1.823370 17 1 0 -0.346539 1.376374 2.830323 18 1 0 -0.335179 2.890593 1.918328 19 1 0 -1.411409 1.552634 1.425608 20 1 0 0.912787 3.183600 -0.087933 21 1 0 1.854878 1.877345 -0.811325 22 1 0 -1.164990 0.199698 -2.423059 23 1 0 -1.573742 -0.161892 -0.084461 24 8 0 -3.024566 0.306631 0.168577 25 6 0 -3.792252 -0.796231 0.443669 26 1 0 -4.403845 -0.679903 1.375583 27 6 0 -4.774599 -1.146628 -0.695519 28 1 0 -4.218809 -1.354187 -1.619375 29 1 0 -5.394766 -2.024922 -0.461159 30 1 0 -5.442241 -0.297651 -0.895614 31 1 0 -3.184755 -1.718729 0.635888 32 35 0 2.636388 -0.852207 -0.271408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9402970 0.3345335 0.3163493 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1074.8029995114 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.997609 0.067814 -0.011332 -0.006947 Ang= 7.93 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= 14958867. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 172. Iteration 1 A*A^-1 deviation from orthogonality is 4.29D-15 for 2209 988. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 155. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 2231 1989. Error on total polarization charges = 0.01158 SCF Done: E(RB3LYP) = -3040.12941716 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19765110D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262602. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.60D+02 1.54D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.60D+01 1.30D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 9.23D-01 1.23D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.81D-03 6.56D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.82D-06 3.10D-04. 53 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.91D-09 5.68D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.92D-12 1.42D-07. 1 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.48D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 537 with 99 vectors. Isotropic polarizability for W= 0.000000 207.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084584 0.000017961 0.000010161 2 1 0.000073094 -0.000060108 0.000013194 3 6 0.000060708 0.000066409 -0.000024989 4 1 0.000003020 0.000006215 0.000026763 5 1 -0.000185651 -0.000039167 -0.000289048 6 6 -0.000023142 -0.000159296 -0.000011831 7 6 0.000010750 -0.000011179 0.000046144 8 6 -0.000065073 -0.000110532 -0.000025846 9 6 0.000169598 0.000143264 0.000271271 10 1 -0.000055518 0.000046573 0.000003272 11 6 0.000044677 0.000159263 0.000098091 12 1 -0.000063985 -0.000035495 0.000016448 13 1 -0.000114876 -0.000861761 -0.000283610 14 1 -0.000010359 -0.000010722 -0.000023785 15 1 0.000012751 -0.000013851 -0.000013518 16 6 -0.000177444 0.000119067 -0.000034356 17 1 0.000012500 0.000001080 0.000009196 18 1 -0.000005935 -0.000000407 0.000010850 19 1 -0.000008862 -0.000422040 -0.000225991 20 1 0.000004836 0.000015011 0.000026275 21 1 0.000003023 0.000023662 -0.000024676 22 1 0.000240755 0.000073813 0.000353418 23 1 0.000012077 0.000027535 -0.000190431 24 8 0.000645183 0.000868151 0.000027989 25 6 -0.000022358 -0.000391620 0.000487742 26 1 0.000021809 -0.000026595 -0.000033375 27 6 -0.000095441 0.000733552 -0.000310300 28 1 -0.000179469 -0.000227414 0.000088270 29 1 0.000003802 -0.000055501 -0.000005330 30 1 0.000020848 0.000149680 0.000144083 31 1 -0.000192567 -0.000064948 -0.000232851 32 35 -0.000054166 0.000039399 0.000096770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868151 RMS 0.000208162 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002929142 RMS 0.000406067 Search for a saddle point. Step number 37 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.01777 -0.00092 0.00227 0.00322 0.00334 Eigenvalues --- 0.00379 0.00509 0.00556 0.00907 0.01341 Eigenvalues --- 0.01684 0.02067 0.02863 0.03617 0.03946 Eigenvalues --- 0.03976 0.04022 0.04071 0.04253 0.04373 Eigenvalues --- 0.04438 0.04495 0.04576 0.04715 0.04772 Eigenvalues --- 0.04787 0.05029 0.05128 0.05298 0.05512 Eigenvalues --- 0.05691 0.05825 0.05944 0.06262 0.06468 Eigenvalues --- 0.06554 0.07109 0.07326 0.07505 0.07761 Eigenvalues --- 0.08072 0.08734 0.10406 0.10622 0.11794 Eigenvalues --- 0.12055 0.12281 0.12447 0.12595 0.13079 Eigenvalues --- 0.13872 0.14575 0.15168 0.15996 0.16328 Eigenvalues --- 0.16820 0.17820 0.18979 0.20617 0.21652 Eigenvalues --- 0.23735 0.24360 0.24871 0.25773 0.25807 Eigenvalues --- 0.26590 0.27378 0.27517 0.27912 0.29676 Eigenvalues --- 0.30482 0.32568 0.32808 0.32923 0.32969 Eigenvalues --- 0.33103 0.33329 0.33359 0.33421 0.33580 Eigenvalues --- 0.33615 0.33746 0.33873 0.33917 0.33961 Eigenvalues --- 0.34426 0.34437 0.34747 0.35113 0.42286 Eigenvectors required to have negative eigenvalues: R25 R16 R18 D59 R14 1 -0.64065 0.59025 0.23920 0.12111 -0.12031 D55 A62 D41 D38 D68 1 -0.08857 0.08226 -0.07944 -0.07813 -0.07449 RFO step: Lambda0=1.358925854D-10 Lambda=-9.99186801D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14640845 RMS(Int)= 0.03231386 Iteration 2 RMS(Cart)= 0.13191975 RMS(Int)= 0.01125920 Iteration 3 RMS(Cart)= 0.01629825 RMS(Int)= 0.00039470 Iteration 4 RMS(Cart)= 0.00014216 RMS(Int)= 0.00038469 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00038469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07800 0.00001 0.00000 0.00116 0.00116 2.07916 R2 2.90055 -0.00002 0.00000 -0.00036 -0.00042 2.90013 R3 2.89446 0.00011 0.00000 -0.00470 -0.00493 2.88953 R4 2.07424 -0.00029 0.00000 0.00036 0.00036 2.07460 R5 2.07554 0.00001 0.00000 -0.00045 -0.00045 2.07508 R6 2.07297 0.00028 0.00000 0.00173 0.00173 2.07470 R7 2.90209 -0.00008 0.00000 -0.00088 -0.00059 2.90150 R8 2.91653 -0.00003 0.00000 -0.00193 -0.00170 2.91483 R9 2.07504 -0.00001 0.00000 -0.00017 -0.00017 2.07487 R10 2.07134 -0.00001 0.00000 0.00004 0.00004 2.07138 R11 2.88862 -0.00017 0.00000 0.00443 0.00446 2.89308 R12 2.07083 -0.00001 0.00000 -0.00008 -0.00008 2.07075 R13 2.93558 0.00016 0.00000 -0.00196 -0.00196 2.93362 R14 2.75345 -0.00128 0.00000 -0.00254 -0.00283 2.75062 R15 2.85724 -0.00048 0.00000 -0.00322 -0.00322 2.85402 R16 4.59654 0.00010 0.00000 -0.03608 -0.03608 4.56046 R17 2.07209 0.00006 0.00000 0.00038 0.00038 2.07246 R18 2.27163 -0.00011 0.00000 0.00593 0.00594 2.27757 R19 2.06585 -0.00006 0.00000 -0.00005 -0.00005 2.06580 R20 2.07603 0.00027 0.00000 0.00142 0.00142 2.07745 R21 2.06521 0.00000 0.00000 -0.00004 -0.00004 2.06516 R22 2.07049 -0.00001 0.00000 0.00012 0.00012 2.07061 R23 2.07222 -0.00001 0.00000 0.00017 0.00017 2.07239 R24 2.06938 0.00040 0.00000 -0.00080 -0.00080 2.06858 R25 2.92049 -0.00045 0.00000 -0.03838 -0.03839 2.88210 R26 2.59197 0.00032 0.00000 -0.00157 -0.00157 2.59040 R27 2.11788 0.00002 0.00000 0.00327 0.00327 2.12115 R28 2.91871 -0.00038 0.00000 -0.00512 -0.00512 2.91360 R29 2.11869 -0.00006 0.00000 -0.00120 -0.00120 2.11749 R30 2.07482 0.00020 0.00000 0.00032 0.00032 2.07514 R31 2.07950 -0.00001 0.00000 -0.00030 -0.00030 2.07920 R32 2.07573 -0.00016 0.00000 -0.00043 -0.00043 2.07530 A1 1.91829 0.00026 0.00000 -0.00650 -0.00641 1.91188 A2 1.91074 -0.00002 0.00000 0.00025 0.00035 1.91109 A3 1.87661 -0.00012 0.00000 -0.00415 -0.00425 1.87236 A4 1.93419 -0.00030 0.00000 0.00564 0.00506 1.93925 A5 1.92052 -0.00021 0.00000 0.00064 0.00085 1.92137 A6 1.90250 0.00040 0.00000 0.00391 0.00414 1.90665 A7 1.92823 -0.00011 0.00000 0.00009 0.00012 1.92836 A8 1.89717 -0.00016 0.00000 0.00275 0.00281 1.89998 A9 1.93730 0.00029 0.00000 -0.00427 -0.00443 1.93287 A10 1.86524 0.00009 0.00000 -0.00013 -0.00016 1.86507 A11 1.91381 0.00000 0.00000 0.00286 0.00299 1.91680 A12 1.92069 -0.00012 0.00000 -0.00114 -0.00117 1.91952 A13 1.97460 -0.00042 0.00000 -0.00819 -0.00836 1.96624 A14 1.92882 0.00007 0.00000 0.00139 0.00138 1.93020 A15 1.90122 0.00021 0.00000 0.00193 0.00204 1.90326 A16 1.90194 0.00010 0.00000 0.00011 0.00013 1.90207 A17 1.88369 0.00014 0.00000 0.00483 0.00490 1.88859 A18 1.87017 -0.00007 0.00000 0.00046 0.00043 1.87060 A19 1.95269 0.00009 0.00000 -0.00228 -0.00224 1.95045 A20 1.88899 0.00008 0.00000 0.00434 0.00446 1.89345 A21 1.95708 -0.00024 0.00000 -0.01138 -0.01154 1.94554 A22 1.88559 -0.00007 0.00000 -0.00308 -0.00313 1.88246 A23 1.90301 0.00000 0.00000 0.01325 0.01332 1.91633 A24 1.87341 0.00014 0.00000 -0.00070 -0.00071 1.87270 A25 2.03347 0.00005 0.00000 0.00330 0.00246 2.03593 A26 2.02207 0.00075 0.00000 0.00146 0.00138 2.02345 A27 1.75151 -0.00011 0.00000 0.00196 0.00202 1.75352 A28 2.04025 -0.00106 0.00000 -0.02440 -0.02401 2.01624 A29 1.84170 0.00035 0.00000 0.00868 0.00883 1.85053 A30 1.69578 0.00021 0.00000 0.02073 0.02074 1.71652 A31 2.02153 0.00032 0.00000 0.00861 0.00935 2.03088 A32 1.95916 -0.00025 0.00000 -0.00014 -0.00011 1.95905 A33 1.81290 0.00128 0.00000 0.04930 0.04976 1.86266 A34 1.94786 0.00021 0.00000 0.00054 -0.00034 1.94751 A35 1.86292 -0.00190 0.00000 -0.04658 -0.04701 1.81591 A36 1.84201 0.00031 0.00000 -0.01376 -0.01445 1.82756 A37 1.95028 0.00029 0.00000 0.01078 0.01078 1.96106 A38 1.90318 -0.00107 0.00000 -0.02233 -0.02235 1.88083 A39 1.94221 0.00010 0.00000 0.00116 0.00109 1.94329 A40 1.88203 0.00053 0.00000 0.00945 0.00952 1.89156 A41 1.90170 -0.00004 0.00000 0.00252 0.00247 1.90417 A42 1.88225 0.00022 0.00000 -0.00175 -0.00185 1.88040 A43 1.93546 0.00002 0.00000 0.00249 0.00249 1.93794 A44 1.90824 -0.00008 0.00000 -0.00459 -0.00459 1.90365 A45 1.95296 0.00006 0.00000 0.00196 0.00196 1.95492 A46 1.87589 0.00001 0.00000 -0.00037 -0.00037 1.87552 A47 1.88367 0.00006 0.00000 -0.00280 -0.00281 1.88087 A48 1.90577 -0.00008 0.00000 0.00332 0.00332 1.90910 A49 1.89073 0.00012 0.00000 0.04653 0.04653 1.93725 A50 1.97006 -0.00038 0.00000 0.00868 0.00864 1.97871 A51 1.97193 0.00089 0.00000 -0.01196 -0.01196 1.95998 A52 1.97436 0.00004 0.00000 -0.00037 -0.00034 1.97402 A53 1.86478 -0.00033 0.00000 -0.00464 -0.00464 1.86014 A54 1.81165 0.00006 0.00000 -0.00178 -0.00177 1.80988 A55 1.85919 -0.00037 0.00000 0.01087 0.01088 1.87007 A56 1.91936 0.00034 0.00000 0.00240 0.00236 1.92172 A57 1.96322 0.00006 0.00000 0.00707 0.00706 1.97029 A58 1.92367 -0.00023 0.00000 -0.01321 -0.01321 1.91046 A59 1.88978 -0.00016 0.00000 0.00228 0.00224 1.89202 A60 1.87603 -0.00006 0.00000 -0.00187 -0.00189 1.87413 A61 1.88929 0.00005 0.00000 0.00321 0.00324 1.89252 A62 3.03995 0.00034 0.00000 0.05913 0.05999 3.09994 A63 2.98875 0.00293 0.00000 0.09372 0.09357 3.08232 D1 0.95351 -0.00004 0.00000 0.00035 0.00040 0.95392 D2 2.99495 -0.00009 0.00000 0.00187 0.00194 2.99690 D3 -1.17343 -0.00017 0.00000 -0.00044 -0.00046 -1.17389 D4 3.06782 -0.00009 0.00000 0.00003 -0.00012 3.06770 D5 -1.17393 -0.00014 0.00000 0.00155 0.00142 -1.17251 D6 0.94088 -0.00022 0.00000 -0.00076 -0.00099 0.93989 D7 -1.10991 0.00008 0.00000 0.00900 0.00896 -1.10095 D8 0.93154 0.00003 0.00000 0.01052 0.01050 0.94203 D9 3.04634 -0.00005 0.00000 0.00821 0.00809 3.05443 D10 1.25035 0.00038 0.00000 0.02525 0.02490 1.27525 D11 -1.01490 0.00003 0.00000 0.01655 0.01668 -0.99822 D12 -2.99633 -0.00093 0.00000 0.00541 0.00554 -2.99079 D13 -0.86841 0.00027 0.00000 0.02956 0.02942 -0.83899 D14 -3.13365 -0.00008 0.00000 0.02086 0.02119 -3.11246 D15 1.16811 -0.00104 0.00000 0.00972 0.01005 1.17815 D16 -2.98452 0.00045 0.00000 0.02264 0.02237 -2.96215 D17 1.03342 0.00010 0.00000 0.01394 0.01414 1.04757 D18 -0.94801 -0.00086 0.00000 0.00280 0.00300 -0.94500 D19 -0.95840 -0.00004 0.00000 -0.02451 -0.02455 -0.98295 D20 -3.09651 0.00008 0.00000 -0.01982 -0.01979 -3.11630 D21 1.13650 0.00001 0.00000 -0.02234 -0.02234 1.11416 D22 -3.09374 -0.00010 0.00000 -0.02373 -0.02378 -3.11752 D23 1.05134 0.00002 0.00000 -0.01904 -0.01902 1.03232 D24 -0.99884 -0.00005 0.00000 -0.02156 -0.02157 -1.02041 D25 1.14251 -0.00014 0.00000 -0.02459 -0.02467 1.11784 D26 -0.99559 -0.00002 0.00000 -0.01991 -0.01991 -1.01550 D27 -3.04578 -0.00009 0.00000 -0.02243 -0.02246 -3.06823 D28 0.83690 0.00009 0.00000 0.02319 0.02326 0.86016 D29 2.91243 0.00011 0.00000 0.02080 0.02091 2.93334 D30 -1.30761 0.00020 0.00000 0.01597 0.01605 -1.29157 D31 2.98990 -0.00004 0.00000 0.01938 0.01938 3.00928 D32 -1.21775 -0.00002 0.00000 0.01700 0.01702 -1.20073 D33 0.84539 0.00007 0.00000 0.01217 0.01216 0.85755 D34 -1.26799 0.00000 0.00000 0.02259 0.02261 -1.24538 D35 0.80754 0.00003 0.00000 0.02020 0.02026 0.82780 D36 2.87069 0.00011 0.00000 0.01537 0.01540 2.88608 D37 -0.74937 -0.00028 0.00000 0.00577 0.00602 -0.74335 D38 3.02985 0.00050 0.00000 0.04406 0.04432 3.07417 D39 1.22763 0.00009 0.00000 0.01869 0.01886 1.24649 D40 -2.82692 -0.00039 0.00000 0.00376 0.00387 -2.82304 D41 0.95230 0.00038 0.00000 0.04206 0.04217 0.99448 D42 -0.84992 -0.00003 0.00000 0.01669 0.01671 -0.83321 D43 1.42554 -0.00052 0.00000 -0.00081 -0.00070 1.42484 D44 -1.07843 0.00025 0.00000 0.03749 0.03760 -1.04083 D45 -2.88065 -0.00016 0.00000 0.01212 0.01214 -2.86851 D46 -2.86677 -0.00003 0.00000 -0.03952 -0.03958 -2.90635 D47 -0.80138 -0.00006 0.00000 -0.04134 -0.04140 -0.84278 D48 1.31218 -0.00017 0.00000 -0.03900 -0.03907 1.27311 D49 1.24408 0.00001 0.00000 -0.03832 -0.03828 1.20580 D50 -2.97371 -0.00001 0.00000 -0.04014 -0.04010 -3.01381 D51 -0.86016 -0.00012 0.00000 -0.03780 -0.03777 -0.89792 D52 -0.79441 0.00002 0.00000 -0.04124 -0.04122 -0.83563 D53 1.27098 -0.00000 0.00000 -0.04306 -0.04303 1.22794 D54 -2.89865 -0.00011 0.00000 -0.04073 -0.04070 -2.93935 D55 0.78374 0.00006 0.00000 -0.03344 -0.03342 0.75032 D56 3.05442 0.00019 0.00000 -0.02516 -0.02517 3.02924 D57 -1.22455 -0.00042 0.00000 -0.06810 -0.06828 -1.29283 D58 -3.00221 -0.00004 0.00000 -0.06244 -0.06221 -3.06442 D59 -0.73153 0.00009 0.00000 -0.05416 -0.05397 -0.78550 D60 1.27269 -0.00053 0.00000 -0.09710 -0.09708 1.17561 D61 -1.14140 -0.00004 0.00000 -0.04292 -0.04273 -1.18414 D62 1.12928 0.00009 0.00000 -0.03464 -0.03449 1.09478 D63 3.13350 -0.00053 0.00000 -0.07758 -0.07760 3.05590 D64 -0.80728 -0.00006 0.00000 0.04018 0.04013 -0.76714 D65 1.27154 0.00008 0.00000 0.04408 0.04395 1.31549 D66 -2.93751 -0.00027 0.00000 0.02846 0.02839 -2.90912 D67 2.97448 0.00030 0.00000 0.06823 0.06823 3.04271 D68 -1.22989 0.00044 0.00000 0.07213 0.07205 -1.15785 D69 0.84424 0.00009 0.00000 0.05651 0.05649 0.90073 D70 1.02880 0.00012 0.00000 0.05392 0.05407 1.08287 D71 3.10761 0.00026 0.00000 0.05782 0.05789 -3.11769 D72 -1.10143 -0.00009 0.00000 0.04220 0.04233 -1.05911 D73 2.30462 0.00062 0.00000 -0.21172 -0.20929 2.09533 D74 -1.84586 0.00085 0.00000 -0.18314 -0.18681 -2.03268 D75 0.27773 -0.00032 0.00000 -0.24873 -0.24749 0.03025 D76 2.26218 -0.00010 0.00000 -0.32917 -0.32914 1.93304 D77 -1.90268 -0.00015 0.00000 -0.33776 -0.33779 -2.24047 D78 0.21150 0.00006 0.00000 -0.33269 -0.33269 -0.12119 D79 1.04611 0.00017 0.00000 0.00309 0.00307 1.04918 D80 -3.12931 0.00024 0.00000 0.01239 0.01239 -3.11693 D81 -1.01916 0.00018 0.00000 0.01200 0.01196 -1.00720 D82 -3.06026 0.00004 0.00000 0.00285 0.00286 -3.05739 D83 -0.95250 0.00011 0.00000 0.01215 0.01218 -0.94031 D84 1.15766 0.00005 0.00000 0.01175 0.01176 1.16941 D85 -1.13212 -0.00019 0.00000 0.00356 0.00356 -1.12856 D86 0.97564 -0.00013 0.00000 0.01286 0.01288 0.98852 D87 3.08579 -0.00018 0.00000 0.01246 0.01245 3.09824 Item Value Threshold Converged? Maximum Force 0.002929 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 1.137004 0.001800 NO RMS Displacement 0.263714 0.001200 NO Predicted change in Energy=-6.719605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098995 0.113364 0.087883 2 1 0 -0.156365 0.191079 1.183878 3 6 0 1.370209 0.009016 -0.343169 4 1 0 1.864775 -0.822893 0.175605 5 1 0 1.409895 -0.216625 -1.416883 6 6 0 2.116062 1.319703 -0.054588 7 6 0 1.454338 2.540263 -0.726553 8 6 0 -0.051443 2.590575 -0.454692 9 6 0 -0.773842 1.330233 -0.546057 10 1 0 -1.817444 1.439344 -0.227088 11 6 0 -0.779958 3.798736 -0.993730 12 1 0 -0.235309 4.728720 -0.810643 13 1 0 -0.887825 3.668324 -2.079964 14 1 0 -1.782669 3.881631 -0.567126 15 1 0 1.901380 3.450407 -0.311161 16 6 0 1.713107 2.555987 -2.257161 17 1 0 1.453698 3.528618 -2.689940 18 1 0 2.780983 2.387987 -2.441773 19 1 0 1.129404 1.791505 -2.779750 20 1 0 3.160141 1.251226 -0.387392 21 1 0 2.131936 1.491418 1.027892 22 1 0 -0.642822 -0.794689 -0.203533 23 1 0 -0.836669 1.114304 -1.730130 24 8 0 -0.908925 0.733430 -3.205179 25 6 0 -2.206882 0.719337 -3.645806 26 1 0 -2.441751 1.547912 -4.365681 27 6 0 -2.568212 -0.598865 -4.359221 28 1 0 -2.441181 -1.446642 -3.672928 29 1 0 -3.600855 -0.610912 -4.738811 30 1 0 -1.885511 -0.756267 -5.204913 31 1 0 -2.952471 0.864260 -2.821988 32 35 0 -0.055255 3.192869 1.882231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100244 0.000000 3 C 1.534684 2.166898 0.000000 4 H 2.177307 2.475835 1.098087 0.000000 5 H 2.156378 3.063226 1.097885 1.763660 0.000000 6 C 2.526268 2.823387 1.535408 2.169529 2.171365 7 C 2.994326 3.429690 2.561498 3.506161 2.842351 8 C 2.536380 2.907491 2.949234 3.964963 3.307823 9 C 1.529074 2.161394 2.526605 3.481242 2.814216 10 H 2.193284 2.511608 3.495775 4.340347 3.817534 11 C 3.900713 4.259816 4.405500 5.451735 4.593216 12 H 4.703982 4.957271 5.007178 6.016931 5.246967 13 H 4.237871 4.824824 4.637425 5.730221 4.562019 14 H 4.178950 4.396709 4.998794 5.999004 5.264053 15 H 3.911085 4.134328 3.482289 4.301090 3.861515 16 C 3.840489 4.574764 3.204373 4.166316 2.912968 17 H 4.668095 5.360777 4.231064 5.226469 3.955936 18 H 4.457279 5.157495 3.471876 4.242624 3.116774 19 H 3.542377 4.463733 3.028560 4.013723 2.443085 20 H 3.484622 3.819949 2.179197 2.509365 2.505553 21 H 2.785624 2.636576 2.158136 2.480686 3.068497 22 H 1.097830 1.770110 2.172034 2.536253 2.453574 23 H 2.202548 3.131550 2.831190 3.831757 2.629933 24 O 3.447423 4.486014 3.729655 4.641687 3.078560 25 C 4.330222 5.273474 4.920116 5.793103 4.350310 26 H 5.232654 6.153177 5.751508 6.692545 5.161800 27 C 5.136247 6.096472 5.657681 6.345566 4.962741 28 H 4.697143 5.611692 5.266207 5.808746 4.629630 29 H 6.007043 6.898257 6.664642 7.353198 6.024805 30 H 5.653458 6.686110 5.901010 6.558891 5.049761 31 H 4.144094 4.931364 5.055843 5.919283 4.708808 32 Br 3.564400 3.083612 4.137786 4.767119 4.965427 6 7 8 9 10 6 C 0.000000 7 C 1.542459 0.000000 8 C 2.544263 1.530952 0.000000 9 C 2.931415 2.541955 1.455566 0.000000 10 H 3.939104 3.487986 2.120354 1.096701 0.000000 11 C 3.926133 2.578220 1.510281 2.508776 2.689024 12 H 4.209746 2.766103 2.175356 3.451049 3.696443 13 H 4.317581 2.930865 2.121930 2.798666 3.043960 14 H 4.693215 3.507549 2.162547 2.743685 2.466090 15 H 2.156806 1.095791 2.138557 3.421567 4.228604 16 C 2.557753 1.552407 2.522642 3.258108 4.222900 17 H 3.501872 2.198120 2.853367 3.793556 4.596855 18 H 2.698518 2.173742 3.465857 4.165256 5.191366 19 H 2.936426 2.209488 2.727417 2.970606 3.914590 20 H 1.097976 2.164812 3.480324 3.937974 4.983718 21 H 1.096129 2.153437 2.858906 3.308601 4.144308 22 H 3.479120 3.974108 3.445697 2.156335 2.524123 23 H 3.401213 2.879104 2.103022 1.205240 1.823927 24 O 4.406868 3.872111 3.427746 2.728618 3.192609 25 C 5.652002 5.024175 4.281432 3.469185 3.515353 26 H 6.277839 5.422870 4.700697 4.173588 4.186825 27 C 6.644787 6.263490 5.634891 4.634804 4.668241 28 H 6.443099 6.304887 5.689202 4.502042 4.537816 29 H 7.638871 7.182137 6.418841 5.416570 5.266854 30 H 6.844566 6.486710 6.093419 5.224388 5.440963 31 H 5.792751 5.159438 4.123133 3.184874 2.890072 32 Br 3.460438 3.083913 2.413293 3.143622 3.260274 11 12 13 14 15 11 C 0.000000 12 H 1.093176 0.000000 13 H 1.099339 1.778031 0.000000 14 H 1.092837 1.780782 1.770572 0.000000 15 H 2.788693 2.539490 3.309957 3.718022 0.000000 16 C 3.058767 3.257224 2.834350 4.102926 2.149964 17 H 2.817678 2.797275 2.423699 3.886519 2.421802 18 H 4.094794 4.151823 3.902604 5.154822 2.538098 19 H 3.296135 3.790390 2.842774 4.212422 3.072756 20 H 4.730945 4.878647 5.009311 5.602028 2.535092 21 H 4.229633 4.411824 4.849396 4.856062 2.384084 22 H 4.662915 5.571598 4.847629 4.826947 4.950291 23 H 2.784183 3.777710 2.578375 3.147315 3.868819 24 O 3.781962 4.706368 3.143271 4.199276 4.863652 25 C 4.307240 5.291541 3.590027 4.433771 5.954528 26 H 4.381531 5.255875 3.483580 4.506622 6.238702 27 C 5.819216 6.813076 5.121290 5.922153 7.263652 28 H 6.119784 7.154973 5.577931 6.202429 7.358016 29 H 6.436465 7.434317 5.722050 6.394661 8.146961 30 H 6.301139 7.219270 5.507965 6.559705 7.482342 31 H 4.083319 5.134446 3.560356 3.944283 6.045848 32 Br 3.027114 3.105291 4.076545 3.075338 2.950544 16 17 18 19 20 16 C 0.000000 17 H 1.095719 0.000000 18 H 1.096660 1.767572 0.000000 19 H 1.094643 1.769405 1.788221 0.000000 20 H 2.700434 3.660627 2.378333 3.184207 0.000000 21 H 3.478548 4.293304 3.641932 3.948830 1.765765 22 H 4.582011 5.410046 5.182816 4.057841 4.322279 23 H 2.976167 3.463513 3.900783 2.329323 4.218553 24 O 3.330992 3.696015 4.115308 2.335657 4.976478 25 C 4.546200 4.712280 5.395635 3.609764 6.301198 26 H 4.767066 4.680366 5.628863 3.915056 6.877209 27 C 5.718518 5.999864 6.419640 4.677709 7.211955 28 H 5.939996 6.394494 6.594780 4.902289 7.031931 29 H 6.665286 6.847049 7.416039 5.655517 8.253088 30 H 5.710545 5.986287 6.268767 4.632738 7.259279 31 H 4.994857 5.150783 5.944645 4.186080 6.590981 32 Br 4.546128 4.826428 5.233458 5.010120 4.388615 21 22 23 24 25 21 H 0.000000 22 H 3.800259 0.000000 23 H 4.069584 2.452006 0.000000 24 O 5.266903 3.378734 1.525141 0.000000 25 C 6.423776 4.072813 2.388157 1.370782 0.000000 26 H 7.071947 5.103666 3.116156 2.087990 1.122462 27 C 7.448601 4.584236 3.584035 2.420756 1.541809 28 H 7.186328 3.961799 3.592682 2.705423 2.178783 29 H 8.398782 5.417793 4.435003 3.377243 2.215261 30 H 7.748536 5.153596 4.083285 2.678031 2.170599 31 H 6.408284 3.865605 2.394012 2.083275 1.120527 32 Br 2.899764 4.538310 4.240306 5.714834 6.427056 26 27 28 29 30 26 H 0.000000 27 C 2.150508 0.000000 28 H 3.073639 1.098116 0.000000 29 H 2.478562 1.100266 1.783085 0.000000 30 H 2.514549 1.098203 1.769848 1.783475 0.000000 31 H 1.763860 2.156727 2.515110 2.504145 3.072920 32 Br 6.887499 7.723206 7.620859 8.418920 8.317037 31 32 31 H 0.000000 32 Br 5.995495 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231721 0.699972 -1.740430 2 1 0 0.695404 0.499573 -2.297939 3 6 0 -0.164780 2.102038 -1.119959 4 1 0 0.046681 2.854107 -1.891628 5 1 0 -1.146371 2.349263 -0.694858 6 6 0 0.910871 2.161834 -0.025941 7 6 0 0.695218 1.106064 1.077701 8 6 0 0.459731 -0.288201 0.490856 9 6 0 -0.421692 -0.369880 -0.664607 10 1 0 -0.442708 -1.382498 -1.085221 11 6 0 0.327359 -1.412085 1.491011 12 1 0 1.077540 -1.353607 2.284007 13 1 0 -0.668757 -1.337018 1.949993 14 1 0 0.396956 -2.388008 1.004161 15 1 0 1.597920 1.061762 1.697318 16 6 0 -0.485594 1.490788 2.009172 17 1 0 -0.486019 0.877742 2.917342 18 1 0 -0.371976 2.536811 2.318349 19 1 0 -1.455009 1.360451 1.517755 20 1 0 0.939032 3.158491 0.433877 21 1 0 1.893077 1.986942 -0.480015 22 1 0 -1.061629 0.643975 -2.456913 23 1 0 -1.523479 -0.206805 -0.204093 24 8 0 -2.944979 0.050827 0.284804 25 6 0 -3.734659 -1.054900 0.103660 26 1 0 -4.031151 -1.552658 1.065040 27 6 0 -5.042917 -0.723672 -0.641945 28 1 0 -4.817723 -0.310184 -1.634001 29 1 0 -5.695670 -1.599963 -0.770827 30 1 0 -5.597349 0.043421 -0.084966 31 1 0 -3.224291 -1.870332 -0.470949 32 35 0 2.673270 -0.801424 -0.322056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9651815 0.3285553 0.3092309 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1073.6514407322 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.996158 -0.087452 0.003644 0.002898 Ang= -10.05 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= 14865228. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2217. Iteration 1 A*A^-1 deviation from orthogonality is 5.85D-15 for 1558 507. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2217. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1841 1017. Error on total polarization charges = 0.01201 SCF Done: E(RB3LYP) = -3040.12887759 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19762311D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262602. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.42D+02 1.49D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.32D+01 1.03D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.92D-01 1.08D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.83D-03 6.50D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.78D-06 2.99D-04. 53 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.80D-09 5.20D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.77D-12 1.44D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.27D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 538 with 99 vectors. Isotropic polarizability for W= 0.000000 205.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.000008229 -0.000047871 0.000175109 2 1 -0.000077689 -0.000124871 0.000011203 3 6 0.000032828 0.000006900 0.000013607 4 1 0.000020561 -0.000057703 -0.000012563 5 1 0.000020826 -0.000057867 0.000106551 6 6 -0.000019035 -0.000024094 -0.000009113 7 6 -0.000095688 -0.000067056 -0.000103698 8 6 0.000265503 -0.000113319 -0.000407773 9 6 -0.000131041 -0.000251260 0.000172690 10 1 -0.000090159 -0.000027329 -0.000051583 11 6 0.000087546 0.000198636 -0.000520377 12 1 0.000126207 0.000057025 0.000193143 13 1 -0.000086031 -0.000084568 0.000279742 14 1 0.000119797 0.000074763 0.000180122 15 1 0.000060636 -0.000050611 0.000070611 16 6 -0.000290020 0.000149265 -0.000081550 17 1 -0.000091805 -0.000126801 0.000004929 18 1 0.000017175 -0.000027636 -0.000019969 19 1 -0.000156041 0.000912260 -0.000235549 20 1 0.000042728 -0.000047922 0.000038830 21 1 -0.000019198 -0.000059617 0.000141914 22 1 -0.000048872 0.000013814 0.000384144 23 1 -0.000124528 0.000197835 -0.000361689 24 8 0.001169551 0.000291264 0.000255216 25 6 0.000754506 -0.000221144 -0.000237057 26 1 -0.000185451 0.000065779 0.000018796 27 6 -0.000136609 -0.000227724 -0.000039190 28 1 -0.000228724 -0.000031116 0.000029165 29 1 -0.000019064 0.000108975 -0.000012475 30 1 -0.000574818 -0.000466374 -0.000289313 31 1 -0.000266836 -0.000186853 -0.000174121 32 35 -0.000068024 0.000225219 0.000480248 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169551 RMS 0.000246706 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002374197 RMS 0.000430641 Search for a saddle point. Step number 38 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.02200 -0.02009 -0.00273 0.00173 0.00297 Eigenvalues --- 0.00323 0.00400 0.00486 0.00586 0.00992 Eigenvalues --- 0.01311 0.01742 0.02161 0.02489 0.03079 Eigenvalues --- 0.03563 0.03892 0.04016 0.04068 0.04182 Eigenvalues --- 0.04274 0.04417 0.04500 0.04589 0.04677 Eigenvalues --- 0.04781 0.04837 0.04896 0.05210 0.05414 Eigenvalues --- 0.05631 0.05740 0.06015 0.06224 0.06451 Eigenvalues --- 0.06555 0.06946 0.07204 0.07565 0.07720 Eigenvalues --- 0.08012 0.08548 0.10163 0.10623 0.11805 Eigenvalues --- 0.12141 0.12228 0.12433 0.12660 0.13069 Eigenvalues --- 0.13794 0.14545 0.15094 0.15921 0.16303 Eigenvalues --- 0.16563 0.17783 0.18721 0.19748 0.21809 Eigenvalues --- 0.23727 0.24173 0.24839 0.25760 0.25904 Eigenvalues --- 0.26470 0.27330 0.27385 0.27911 0.29621 Eigenvalues --- 0.30475 0.32338 0.32763 0.32943 0.32989 Eigenvalues --- 0.33077 0.33187 0.33246 0.33352 0.33475 Eigenvalues --- 0.33585 0.33651 0.33913 0.33936 0.33999 Eigenvalues --- 0.34443 0.34558 0.34900 0.35200 0.42260 Eigenvectors required to have negative eigenvalues: A62 A63 D60 D57 D75 1 -0.51777 -0.34498 0.30540 0.28084 0.27545 A33 D63 A35 D73 A36 1 -0.27132 0.25961 0.17372 0.13769 0.11586 RFO step: Lambda0=3.605026559D-04 Lambda=-2.01027099D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.13371201 RMS(Int)= 0.00495932 Iteration 2 RMS(Cart)= 0.01284886 RMS(Int)= 0.00006563 Iteration 3 RMS(Cart)= 0.00006208 RMS(Int)= 0.00006001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07916 0.00000 0.00000 0.00059 0.00059 2.07975 R2 2.90013 0.00008 0.00000 0.00038 0.00034 2.90047 R3 2.88953 0.00032 0.00000 -0.00234 -0.00233 2.88720 R4 2.07460 -0.00009 0.00000 0.00032 0.00032 2.07492 R5 2.07508 0.00005 0.00000 -0.00004 -0.00004 2.07504 R6 2.07470 -0.00008 0.00000 0.00091 0.00091 2.07561 R7 2.90150 0.00002 0.00000 0.00042 0.00042 2.90192 R8 2.91483 0.00036 0.00000 -0.00043 -0.00044 2.91439 R9 2.07487 0.00004 0.00000 0.00020 0.00020 2.07507 R10 2.07138 0.00012 0.00000 -0.00043 -0.00043 2.07096 R11 2.89308 -0.00051 0.00000 -0.00511 -0.00508 2.88800 R12 2.07075 0.00001 0.00000 -0.00018 -0.00018 2.07056 R13 2.93362 0.00026 0.00000 -0.00079 -0.00079 2.93284 R14 2.75062 0.00077 0.00000 -0.03771 -0.03770 2.71292 R15 2.85402 0.00001 0.00000 -0.00217 -0.00217 2.85184 R16 4.56046 0.00052 0.00000 0.17299 0.17299 4.73345 R17 2.07246 0.00007 0.00000 -0.00042 -0.00042 2.07205 R18 2.27757 0.00084 0.00000 0.07623 0.07623 2.35380 R19 2.06580 0.00015 0.00000 0.00000 0.00000 2.06581 R20 2.07745 -0.00027 0.00000 -0.00000 -0.00000 2.07745 R21 2.06516 -0.00003 0.00000 0.00037 0.00037 2.06553 R22 2.07061 -0.00009 0.00000 -0.00063 -0.00063 2.06998 R23 2.07239 0.00002 0.00000 -0.00040 -0.00040 2.07199 R24 2.06858 -0.00044 0.00000 -0.00256 -0.00256 2.06602 R25 2.88210 0.00054 0.00000 -0.19319 -0.19319 2.68891 R26 2.59040 0.00091 0.00000 0.01502 0.01502 2.60543 R27 2.12115 0.00008 0.00000 -0.00813 -0.00813 2.11302 R28 2.91360 0.00087 0.00000 -0.00368 -0.00368 2.90992 R29 2.11749 0.00003 0.00000 -0.00722 -0.00722 2.11027 R30 2.07514 0.00001 0.00000 -0.00071 -0.00071 2.07443 R31 2.07920 0.00003 0.00000 -0.00120 -0.00120 2.07800 R32 2.07530 -0.00008 0.00000 -0.00092 -0.00092 2.07439 A1 1.91188 0.00014 0.00000 -0.00233 -0.00232 1.90956 A2 1.91109 0.00011 0.00000 -0.00788 -0.00783 1.90326 A3 1.87236 -0.00018 0.00000 -0.00087 -0.00087 1.87149 A4 1.93925 -0.00024 0.00000 0.00453 0.00443 1.94368 A5 1.92137 0.00008 0.00000 0.00223 0.00224 1.92361 A6 1.90665 0.00010 0.00000 0.00407 0.00405 1.91070 A7 1.92836 0.00006 0.00000 -0.00058 -0.00053 1.92783 A8 1.89998 -0.00004 0.00000 0.00558 0.00556 1.90554 A9 1.93287 -0.00003 0.00000 -0.00378 -0.00381 1.92905 A10 1.86507 -0.00004 0.00000 -0.00363 -0.00363 1.86144 A11 1.91680 -0.00003 0.00000 0.00137 0.00136 1.91816 A12 1.91952 0.00008 0.00000 0.00111 0.00114 1.92066 A13 1.96624 0.00040 0.00000 -0.00141 -0.00143 1.96481 A14 1.93020 -0.00011 0.00000 0.00144 0.00142 1.93162 A15 1.90326 -0.00021 0.00000 -0.00104 -0.00101 1.90225 A16 1.90207 -0.00004 0.00000 0.00166 0.00170 1.90377 A17 1.88859 -0.00012 0.00000 -0.00225 -0.00229 1.88630 A18 1.87060 0.00006 0.00000 0.00167 0.00167 1.87227 A19 1.95045 -0.00017 0.00000 0.00062 0.00060 1.95105 A20 1.89345 -0.00030 0.00000 0.00052 0.00054 1.89399 A21 1.94554 0.00120 0.00000 0.00178 0.00176 1.94730 A22 1.88246 0.00042 0.00000 0.00074 0.00072 1.88318 A23 1.91633 -0.00085 0.00000 -0.00233 -0.00229 1.91404 A24 1.87270 -0.00031 0.00000 -0.00140 -0.00141 1.87130 A25 2.03593 0.00007 0.00000 0.00966 0.00948 2.04541 A26 2.02345 -0.00082 0.00000 0.00154 0.00120 2.02465 A27 1.75352 0.00034 0.00000 -0.01829 -0.01829 1.73523 A28 2.01624 0.00080 0.00000 0.01158 0.01140 2.02764 A29 1.85053 -0.00029 0.00000 0.00017 0.00029 1.85082 A30 1.71652 -0.00018 0.00000 -0.01701 -0.01701 1.69951 A31 2.03088 -0.00010 0.00000 0.01120 0.01113 2.04201 A32 1.95905 0.00016 0.00000 0.00276 0.00241 1.96146 A33 1.86266 -0.00073 0.00000 -0.00059 -0.00061 1.86205 A34 1.94751 -0.00030 0.00000 0.00804 0.00804 1.95555 A35 1.81591 0.00087 0.00000 -0.00110 -0.00109 1.81482 A36 1.82756 0.00016 0.00000 -0.02587 -0.02584 1.80172 A37 1.96106 -0.00022 0.00000 -0.00006 -0.00006 1.96100 A38 1.88083 0.00003 0.00000 0.00080 0.00080 1.88163 A39 1.94329 -0.00007 0.00000 0.00097 0.00097 1.94427 A40 1.89156 0.00018 0.00000 -0.00026 -0.00026 1.89130 A41 1.90417 0.00003 0.00000 -0.00077 -0.00077 1.90340 A42 1.88040 0.00007 0.00000 -0.00073 -0.00073 1.87967 A43 1.93794 -0.00021 0.00000 0.00228 0.00228 1.94022 A44 1.90365 0.00004 0.00000 0.00253 0.00253 1.90618 A45 1.95492 0.00059 0.00000 -0.00137 -0.00137 1.95354 A46 1.87552 0.00004 0.00000 0.00146 0.00145 1.87697 A47 1.88087 -0.00045 0.00000 0.00040 0.00040 1.88127 A48 1.90910 -0.00003 0.00000 -0.00536 -0.00536 1.90374 A49 1.93725 -0.00073 0.00000 -0.07579 -0.07579 1.86146 A50 1.97871 -0.00063 0.00000 -0.01087 -0.01092 1.96779 A51 1.95998 0.00237 0.00000 0.00597 0.00598 1.96596 A52 1.97402 -0.00047 0.00000 -0.01030 -0.01032 1.96371 A53 1.86014 -0.00036 0.00000 0.01091 0.01092 1.87106 A54 1.80988 0.00017 0.00000 0.00611 0.00605 1.81593 A55 1.87007 -0.00129 0.00000 -0.00043 -0.00042 1.86965 A56 1.92172 0.00001 0.00000 0.00124 0.00121 1.92293 A57 1.97029 -0.00047 0.00000 -0.00851 -0.00850 1.96178 A58 1.91046 0.00114 0.00000 0.01175 0.01175 1.92221 A59 1.89202 0.00000 0.00000 -0.00093 -0.00094 1.89109 A60 1.87413 -0.00025 0.00000 0.00039 0.00035 1.87449 A61 1.89252 -0.00044 0.00000 -0.00373 -0.00370 1.88882 A62 3.09994 -0.00162 0.00000 0.05859 0.05858 3.15853 A63 3.08232 -0.00163 0.00000 -0.05266 -0.05273 3.02959 D1 0.95392 -0.00001 0.00000 -0.00564 -0.00563 0.94829 D2 2.99690 -0.00005 0.00000 -0.00706 -0.00704 2.98986 D3 -1.17389 0.00001 0.00000 -0.00444 -0.00442 -1.17831 D4 3.06770 0.00006 0.00000 -0.01413 -0.01411 3.05358 D5 -1.17251 0.00002 0.00000 -0.01554 -0.01552 -1.18803 D6 0.93989 0.00008 0.00000 -0.01292 -0.01290 0.92699 D7 -1.10095 0.00008 0.00000 -0.00451 -0.00451 -1.10546 D8 0.94203 0.00004 0.00000 -0.00593 -0.00592 0.93612 D9 3.05443 0.00010 0.00000 -0.00331 -0.00330 3.05113 D10 1.27525 -0.00031 0.00000 0.01729 0.01732 1.29257 D11 -0.99822 0.00006 0.00000 -0.00798 -0.00803 -1.00625 D12 -2.99079 0.00022 0.00000 0.02189 0.02193 -2.96886 D13 -0.83899 -0.00040 0.00000 0.02252 0.02257 -0.81642 D14 -3.11246 -0.00003 0.00000 -0.00275 -0.00278 -3.11524 D15 1.17815 0.00013 0.00000 0.02712 0.02717 1.20533 D16 -2.96215 -0.00041 0.00000 0.01407 0.01410 -2.94805 D17 1.04757 -0.00004 0.00000 -0.01120 -0.01125 1.03632 D18 -0.94500 0.00012 0.00000 0.01867 0.01871 -0.92630 D19 -0.98295 0.00012 0.00000 0.00138 0.00144 -0.98151 D20 -3.11630 -0.00004 0.00000 -0.00082 -0.00078 -3.11708 D21 1.11416 0.00009 0.00000 -0.00307 -0.00303 1.11112 D22 -3.11752 0.00009 0.00000 0.00369 0.00373 -3.11379 D23 1.03232 -0.00007 0.00000 0.00149 0.00150 1.03383 D24 -1.02041 0.00005 0.00000 -0.00076 -0.00075 -1.02116 D25 1.11784 0.00011 0.00000 0.00664 0.00667 1.12451 D26 -1.01550 -0.00005 0.00000 0.00443 0.00444 -1.01106 D27 -3.06823 0.00007 0.00000 0.00218 0.00219 -3.06604 D28 0.86016 -0.00029 0.00000 -0.00268 -0.00264 0.85752 D29 2.93334 -0.00007 0.00000 -0.00106 -0.00104 2.93230 D30 -1.29157 0.00006 0.00000 -0.00141 -0.00139 -1.29295 D31 3.00928 -0.00017 0.00000 -0.00060 -0.00056 3.00871 D32 -1.20073 0.00004 0.00000 0.00103 0.00104 -1.19969 D33 0.85755 0.00018 0.00000 0.00068 0.00069 0.85824 D34 -1.24538 -0.00019 0.00000 0.00104 0.00107 -1.24431 D35 0.82780 0.00003 0.00000 0.00266 0.00267 0.83048 D36 2.88608 0.00016 0.00000 0.00231 0.00232 2.88840 D37 -0.74335 0.00013 0.00000 0.01454 0.01456 -0.72878 D38 3.07417 -0.00025 0.00000 -0.02196 -0.02192 3.05225 D39 1.24649 0.00002 0.00000 0.00730 0.00729 1.25378 D40 -2.82304 0.00034 0.00000 0.01306 0.01308 -2.80996 D41 0.99448 -0.00005 0.00000 -0.02344 -0.02340 0.97107 D42 -0.83321 0.00023 0.00000 0.00582 0.00581 -0.82740 D43 1.42484 0.00093 0.00000 0.01557 0.01559 1.44043 D44 -1.04083 0.00055 0.00000 -0.02093 -0.02090 -1.06173 D45 -2.86851 0.00083 0.00000 0.00833 0.00831 -2.86020 D46 -2.90635 0.00001 0.00000 -0.01219 -0.01220 -2.91855 D47 -0.84278 -0.00004 0.00000 -0.00745 -0.00745 -0.85023 D48 1.27311 0.00033 0.00000 -0.01335 -0.01336 1.25975 D49 1.20580 0.00000 0.00000 -0.01255 -0.01255 1.19324 D50 -3.01381 -0.00005 0.00000 -0.00781 -0.00781 -3.02162 D51 -0.89792 0.00032 0.00000 -0.01372 -0.01371 -0.91164 D52 -0.83563 0.00013 0.00000 -0.01141 -0.01141 -0.84704 D53 1.22794 0.00008 0.00000 -0.00667 -0.00666 1.22128 D54 -2.93935 0.00045 0.00000 -0.01257 -0.01257 -2.95192 D55 0.75032 0.00045 0.00000 -0.02547 -0.02554 0.72478 D56 3.02924 0.00030 0.00000 -0.00288 -0.00294 3.02630 D57 -1.29283 0.00082 0.00000 -0.02997 -0.03003 -1.32286 D58 -3.06442 0.00021 0.00000 0.00701 0.00708 -3.05734 D59 -0.78550 0.00005 0.00000 0.02960 0.02968 -0.75582 D60 1.17561 0.00058 0.00000 0.00251 0.00259 1.17820 D61 -1.18414 0.00019 0.00000 -0.00800 -0.00800 -1.19213 D62 1.09478 0.00003 0.00000 0.01459 0.01460 1.10939 D63 3.05590 0.00055 0.00000 -0.01250 -0.01249 3.04341 D64 -0.76714 -0.00002 0.00000 0.01777 0.01777 -0.74938 D65 1.31549 0.00009 0.00000 0.01794 0.01793 1.33342 D66 -2.90912 0.00015 0.00000 0.01810 0.01809 -2.89103 D67 3.04271 -0.00013 0.00000 -0.01762 -0.01765 3.02506 D68 -1.15785 -0.00002 0.00000 -0.01745 -0.01748 -1.17533 D69 0.90073 0.00005 0.00000 -0.01730 -0.01732 0.88341 D70 1.08287 0.00004 0.00000 -0.01212 -0.01208 1.07078 D71 -3.11769 0.00014 0.00000 -0.01195 -0.01192 -3.12960 D72 -1.05911 0.00021 0.00000 -0.01179 -0.01176 -1.07087 D73 2.09533 0.00011 0.00000 0.01682 0.01711 2.11244 D74 -2.03268 -0.00013 0.00000 0.04951 0.04958 -1.98310 D75 0.03025 0.00059 0.00000 0.03829 0.03794 0.06819 D76 1.93304 -0.00010 0.00000 0.10656 0.10662 2.03966 D77 -2.24047 0.00073 0.00000 0.11737 0.11736 -2.12311 D78 -0.12119 0.00046 0.00000 0.11366 0.11361 -0.00758 D79 1.04918 0.00008 0.00000 -0.00033 -0.00033 1.04884 D80 -3.11693 -0.00023 0.00000 -0.00646 -0.00646 -3.12339 D81 -1.00720 -0.00030 0.00000 -0.00860 -0.00863 -1.01584 D82 -3.05739 0.00056 0.00000 -0.00246 -0.00245 -3.05984 D83 -0.94031 0.00025 0.00000 -0.00859 -0.00858 -0.94889 D84 1.16941 0.00018 0.00000 -0.01073 -0.01075 1.15867 D85 -1.12856 0.00003 0.00000 0.00908 0.00910 -1.11946 D86 0.98852 -0.00028 0.00000 0.00295 0.00297 0.99149 D87 3.09824 -0.00035 0.00000 0.00081 0.00080 3.09904 Item Value Threshold Converged? Maximum Force 0.002374 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.570243 0.001800 NO RMS Displacement 0.139856 0.001200 NO Predicted change in Energy=-1.279993D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075082 0.058919 -0.048770 2 1 0 -0.214782 0.106252 1.041856 3 6 0 1.425177 0.010553 -0.369217 4 1 0 1.906443 -0.815764 0.170531 5 1 0 1.559014 -0.192827 -1.440259 6 6 0 2.098255 1.339888 0.002263 7 6 0 1.442759 2.550146 -0.693485 8 6 0 -0.077674 2.538032 -0.539423 9 6 0 -0.742332 1.274511 -0.690185 10 1 0 -1.810157 1.339956 -0.449903 11 6 0 -0.807239 3.742844 -1.081306 12 1 0 -0.304008 4.680670 -0.831748 13 1 0 -0.843259 3.649789 -2.176105 14 1 0 -1.837065 3.782545 -0.717155 15 1 0 1.821181 3.466610 -0.227188 16 6 0 1.814710 2.613304 -2.198921 17 1 0 1.540297 3.580444 -2.633901 18 1 0 2.899625 2.497879 -2.307744 19 1 0 1.312590 1.832685 -2.776670 20 1 0 3.166936 1.316854 -0.249070 21 1 0 2.021834 1.487858 1.085438 22 1 0 -0.567855 -0.857159 -0.400306 23 1 0 -0.738427 1.077264 -1.920038 24 8 0 -0.834731 0.730675 -3.296727 25 6 0 -2.173724 0.774325 -3.622450 26 1 0 -2.406475 1.552003 -4.391429 27 6 0 -2.696822 -0.569967 -4.161360 28 1 0 -2.567974 -1.356439 -3.406446 29 1 0 -3.760405 -0.525612 -4.437051 30 1 0 -2.124431 -0.869790 -5.048750 31 1 0 -2.816500 1.052367 -2.752643 32 35 0 -0.248339 3.124538 1.889792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100555 0.000000 3 C 1.534862 2.165583 0.000000 4 H 2.177063 2.471621 1.098064 0.000000 5 H 2.160992 3.065402 1.098365 1.761648 0.000000 6 C 2.523267 2.820062 1.535632 2.170701 2.172755 7 C 2.987592 3.425122 2.560272 3.505834 2.845186 8 C 2.527202 2.903928 2.945451 3.960897 3.308753 9 C 1.527841 2.154786 2.529566 3.482253 2.830527 10 H 2.193729 2.508504 3.498744 4.341103 3.831650 11 C 3.895316 4.252484 4.406898 5.450879 4.606247 12 H 4.693191 4.944052 5.001401 6.008448 5.252819 13 H 4.243818 4.827723 4.653459 5.745322 4.591087 14 H 4.173333 4.386462 4.999121 5.995522 5.278240 15 H 3.903845 4.128877 3.481569 4.301648 3.864162 16 C 3.836580 4.572393 3.205287 4.169080 2.918102 17 H 4.657626 5.353643 4.229204 5.227385 3.957614 18 H 4.460983 5.161320 3.481189 4.255408 3.128844 19 H 3.537417 4.460333 3.021369 4.006612 2.439143 20 H 3.483275 3.816813 2.180501 2.512563 2.506687 21 H 2.779452 2.629294 2.157418 2.481339 3.068884 22 H 1.097999 1.769930 2.173952 2.539629 2.458945 23 H 2.231299 3.160678 2.867770 3.866442 2.668624 24 O 3.402579 4.426911 3.767768 4.682669 3.166914 25 C 4.205626 5.102894 4.911106 5.793345 4.430652 26 H 5.150085 6.034426 5.765051 6.709624 5.242036 27 C 4.917562 5.804417 5.631006 6.325800 5.065448 28 H 4.414945 5.240646 5.199873 5.753912 4.717194 29 H 5.760234 6.556609 6.612489 7.309389 6.114551 30 H 5.482894 6.457158 5.939086 6.594828 5.200697 31 H 3.976587 4.697052 4.975733 5.860124 4.734764 32 Br 3.631261 3.135310 4.195317 4.808838 5.035938 6 7 8 9 10 6 C 0.000000 7 C 1.542227 0.000000 8 C 2.542369 1.528266 0.000000 9 C 2.924498 2.530193 1.435614 0.000000 10 H 3.934480 3.479275 2.108293 1.096480 0.000000 11 C 3.923037 2.575933 1.509131 2.499972 2.679251 12 H 4.198484 2.758522 2.174299 3.437163 3.684381 13 H 4.328214 2.938240 2.121521 2.803585 3.041380 14 H 4.687310 3.503800 2.162373 2.736677 2.457313 15 H 2.156934 1.095693 2.136679 3.404595 4.214128 16 C 2.558750 1.551991 2.518078 3.256857 4.221391 17 H 3.504393 2.199146 2.844519 3.782295 4.584231 18 H 2.705415 2.175091 3.463074 4.168570 5.193689 19 H 2.929605 2.207114 2.726834 2.981222 3.925325 20 H 1.098080 2.165941 3.478947 3.934305 4.981197 21 H 1.095903 2.151360 2.854991 3.292259 4.130775 22 H 3.478106 3.967146 3.433214 2.158354 2.524498 23 H 3.436711 2.903685 2.115783 1.245577 1.838181 24 O 4.456106 3.908235 3.382662 2.664274 3.070356 25 C 5.631004 4.981096 4.124215 3.301098 3.243019 26 H 6.296198 5.430256 4.607984 4.067626 3.992015 27 C 6.631445 6.236777 5.444082 4.389896 4.267188 28 H 6.376768 6.221539 5.439515 4.199160 4.072589 29 H 7.583634 7.109676 6.175754 5.136947 4.814682 30 H 6.944529 6.587043 6.011364 5.050279 5.111862 31 H 5.641542 4.962334 3.821874 2.933472 2.529436 32 Br 3.500606 3.140551 2.504836 3.212928 3.331393 11 12 13 14 15 11 C 0.000000 12 H 1.093178 0.000000 13 H 1.099337 1.777865 0.000000 14 H 1.093034 1.780457 1.770257 0.000000 15 H 2.777484 2.521084 3.306218 3.704409 0.000000 16 C 3.065868 3.260695 2.853003 4.110744 2.148466 17 H 2.819193 2.803517 2.428111 3.888615 2.425721 18 H 4.098162 4.148060 3.918343 5.159125 2.535783 19 H 3.319133 3.808822 2.882747 4.238382 3.070543 20 H 4.729917 4.868493 5.023715 5.598103 2.536333 21 H 4.217037 4.390808 4.849780 4.837978 2.383004 22 H 4.656297 5.560874 4.851999 4.820596 4.942919 23 H 2.795268 3.789147 2.587362 3.157923 3.889256 24 O 3.739252 4.686177 3.126834 4.119803 4.895026 25 C 4.139662 5.152028 3.482864 4.195648 5.893681 26 H 4.279516 5.184617 3.428120 4.335878 6.235359 27 C 5.626508 6.661912 5.018293 5.616591 7.223851 28 H 5.874449 6.942716 5.436055 5.845996 7.254941 29 H 6.180771 7.214588 5.572754 6.008085 8.050770 30 H 6.225110 7.204488 5.506367 6.363137 7.590763 31 H 3.750889 4.813216 3.312503 3.543498 5.806426 32 Br 3.085789 3.135511 4.142624 3.123011 2.980190 16 17 18 19 20 16 C 0.000000 17 H 1.095386 0.000000 18 H 1.096451 1.768078 0.000000 19 H 1.093290 1.768303 1.783551 0.000000 20 H 2.703926 3.668407 2.388391 3.177018 0.000000 21 H 3.478009 4.294680 3.647512 3.941803 1.766752 22 H 4.577745 5.396811 5.188258 4.051968 4.324104 23 H 2.992608 3.459493 3.924779 2.347584 4.254574 24 O 3.430598 3.768458 4.248119 2.468982 5.064105 25 C 4.616913 4.758727 5.517061 3.740302 6.340085 26 H 4.873587 4.772891 5.778505 4.064194 6.948190 27 C 5.859889 6.124722 6.645885 4.874986 7.297244 28 H 6.035304 6.468967 6.779200 5.062204 7.071402 29 H 6.778195 6.943234 7.617838 5.835557 8.301923 30 H 5.980827 6.250304 6.640440 4.927356 7.471071 31 H 4.918459 5.038547 5.912828 4.202245 6.491483 32 Br 4.608157 4.885782 5.284098 5.087362 4.416623 21 22 23 24 25 21 H 0.000000 22 H 3.796450 0.000000 23 H 4.101283 2.465903 0.000000 24 O 5.285514 3.313864 1.422909 0.000000 25 C 6.346341 3.952565 2.247232 1.378732 0.000000 26 H 7.043444 5.011352 3.019194 2.084066 1.118161 27 C 7.350459 4.331341 3.401794 2.430359 1.539862 28 H 7.023773 3.645084 3.388150 2.715183 2.177670 29 H 8.245377 5.157288 4.246989 3.382036 2.207027 30 H 7.770346 4.902155 3.937113 2.700814 2.177125 31 H 6.191123 3.773088 2.238803 2.080126 1.116706 32 Br 2.911940 4.604405 4.352737 5.742335 6.294078 26 27 28 29 30 26 H 0.000000 27 C 2.154063 0.000000 28 H 3.074948 1.097741 0.000000 29 H 2.480261 1.099629 1.781660 0.000000 30 H 2.525213 1.097718 1.769384 1.780182 0.000000 31 H 1.761640 2.151923 2.508300 2.493633 3.073394 32 Br 6.825258 7.500725 7.315053 8.104761 8.223000 31 32 31 H 0.000000 32 Br 5.695748 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321022 0.576916 -1.760855 2 1 0 0.570058 0.254066 -2.320287 3 6 0 -0.146398 2.037314 -1.322055 4 1 0 0.081989 2.673378 -2.187507 5 1 0 -1.093250 2.403901 -0.903140 6 6 0 0.972371 2.155383 -0.276788 7 6 0 0.732516 1.254188 0.951536 8 6 0 0.385088 -0.177580 0.545418 9 6 0 -0.516628 -0.345811 -0.558934 10 1 0 -0.616721 -1.397657 -0.851969 11 6 0 0.248644 -1.170695 1.673505 12 1 0 1.036232 -1.059025 2.423354 13 1 0 -0.720971 -0.994871 2.160818 14 1 0 0.252411 -2.198785 1.302374 15 1 0 1.653258 1.221974 1.544613 16 6 0 -0.384071 1.822915 1.867210 17 1 0 -0.397192 1.314495 2.837369 18 1 0 -0.191166 2.886013 2.053798 19 1 0 -1.375184 1.712891 1.419023 20 1 0 1.082597 3.195590 0.057276 21 1 0 1.922184 1.858691 -0.735952 22 1 0 -1.180937 0.484236 -2.437286 23 1 0 -1.633909 -0.076019 -0.078981 24 8 0 -2.972480 0.174779 0.333329 25 6 0 -3.640219 -1.029330 0.261569 26 1 0 -4.005457 -1.381207 1.258097 27 6 0 -4.859438 -0.975992 -0.677492 28 1 0 -4.542122 -0.715287 -1.695519 29 1 0 -5.399670 -1.932926 -0.717623 30 1 0 -5.560189 -0.199980 -0.343218 31 1 0 -2.985808 -1.860484 -0.096150 32 35 0 2.630247 -0.927745 -0.273554 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9102081 0.3385467 0.3138554 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1071.1506541814 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.41D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998295 0.058185 -0.002088 0.004106 Ang= 6.69 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= 14665563. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 160. Iteration 1 A*A^-1 deviation from orthogonality is 5.08D-15 for 1509 245. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 160. Iteration 1 A^-1*A deviation from orthogonality is 3.92D-15 for 1407 176. Error on total polarization charges = 0.01197 SCF Done: E(RB3LYP) = -3040.12981133 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19750065D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262588. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.48D+02 1.56D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 5.52D+01 1.25D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 9.75D-01 1.10D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 3.14D-03 6.24D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 4.15D-06 2.99D-04. 50 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 3.12D-09 5.99D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 2.05D-12 1.41D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.59D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 535 with 99 vectors. Isotropic polarizability for W= 0.000000 205.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110801 -0.000578486 -0.000833582 2 1 -0.000044062 -0.000218081 0.000001321 3 6 -0.000025045 0.000222864 0.000153200 4 1 0.000024640 0.000005762 0.000097510 5 1 0.000018821 -0.000138798 0.000273947 6 6 0.000108745 -0.000191191 -0.000281713 7 6 0.000100416 0.000153752 0.001053662 8 6 0.000404149 -0.002597589 -0.008568186 9 6 0.000596951 0.002002955 0.008999629 10 1 -0.000354903 -0.000389471 -0.001317138 11 6 -0.000123180 0.000642061 0.000936649 12 1 0.000027882 0.000006251 0.000214587 13 1 -0.000080338 0.000406683 -0.000001355 14 1 0.000057030 0.000075850 0.000199773 15 1 0.000152067 -0.000115776 0.000173940 16 6 0.000177014 0.000498757 0.000243469 17 1 -0.000146803 -0.000115016 -0.000092196 18 1 0.000080476 0.000032860 -0.000070908 19 1 -0.000369818 0.000450793 -0.000546428 20 1 0.000039707 -0.000137952 0.000003791 21 1 -0.000161962 0.000018495 0.000093856 22 1 0.000171055 -0.000049013 0.000176866 23 1 -0.000180712 -0.002141286 -0.008483987 24 8 0.000435288 0.001545812 0.005405422 25 6 -0.001471522 -0.000210543 -0.001258134 26 1 0.000436605 -0.000176686 -0.000089540 27 6 0.000363262 -0.000405596 -0.000084563 28 1 -0.000167111 -0.000003936 0.000175684 29 1 -0.000026007 0.000149767 0.000053026 30 1 -0.000112908 -0.000084449 -0.000201633 31 1 0.000114558 -0.000024558 -0.000241722 32 35 -0.000155096 0.001365763 0.003814752 ------------------------------------------------------------------- Cartesian Forces: Max 0.008999629 RMS 0.001774855 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004923129 RMS 0.000766377 Search for a saddle point. Step number 39 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.02898 -0.00695 -0.00327 0.00030 0.00178 Eigenvalues --- 0.00259 0.00316 0.00503 0.00803 0.00983 Eigenvalues --- 0.01201 0.01580 0.02338 0.02859 0.03202 Eigenvalues --- 0.03816 0.03984 0.04030 0.04112 0.04237 Eigenvalues --- 0.04360 0.04408 0.04486 0.04522 0.04578 Eigenvalues --- 0.04664 0.04837 0.04947 0.05092 0.05298 Eigenvalues --- 0.05369 0.05646 0.05718 0.05900 0.06293 Eigenvalues --- 0.06298 0.06753 0.07145 0.07561 0.07827 Eigenvalues --- 0.08632 0.09830 0.10101 0.10607 0.11571 Eigenvalues --- 0.12155 0.12284 0.12388 0.12606 0.13004 Eigenvalues --- 0.14033 0.14511 0.15074 0.15562 0.16238 Eigenvalues --- 0.16360 0.17617 0.18473 0.18883 0.20880 Eigenvalues --- 0.23142 0.24232 0.24912 0.25765 0.26405 Eigenvalues --- 0.27344 0.27429 0.28012 0.28082 0.29590 Eigenvalues --- 0.30772 0.32312 0.32688 0.32935 0.33104 Eigenvalues --- 0.33120 0.33223 0.33304 0.33376 0.33480 Eigenvalues --- 0.33637 0.33698 0.33956 0.33974 0.34118 Eigenvalues --- 0.34449 0.34813 0.35016 0.37214 0.41500 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 0.70562 -0.49431 -0.35574 0.11962 -0.09912 D55 D13 A36 D66 D17 1 0.07977 -0.06099 0.05860 -0.05799 0.05789 RFO step: Lambda0=1.765195047D-03 Lambda=-7.10681542D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.16097036 RMS(Int)= 0.01588364 Iteration 2 RMS(Cart)= 0.07334693 RMS(Int)= 0.00246629 Iteration 3 RMS(Cart)= 0.00359311 RMS(Int)= 0.00122098 Iteration 4 RMS(Cart)= 0.00001489 RMS(Int)= 0.00122097 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00122097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07975 -0.00001 0.00000 -0.00089 -0.00089 2.07885 R2 2.90047 -0.00012 0.00000 -0.00351 -0.00369 2.89678 R3 2.88720 0.00041 0.00000 0.00032 0.00017 2.88737 R4 2.07492 -0.00009 0.00000 -0.00140 -0.00140 2.07352 R5 2.07504 0.00006 0.00000 0.00029 0.00029 2.07533 R6 2.07561 -0.00023 0.00000 -0.00198 -0.00197 2.07363 R7 2.90192 -0.00025 0.00000 -0.00254 -0.00207 2.89985 R8 2.91439 0.00041 0.00000 -0.00094 -0.00077 2.91361 R9 2.07507 0.00004 0.00000 -0.00000 -0.00000 2.07507 R10 2.07096 0.00011 0.00000 0.00104 0.00104 2.07200 R11 2.88800 0.00003 0.00000 -0.00114 -0.00106 2.88695 R12 2.07056 0.00003 0.00000 -0.00011 -0.00011 2.07045 R13 2.93284 0.00040 0.00000 0.00528 0.00528 2.93812 R14 2.71292 0.00034 0.00000 0.02117 0.02075 2.73367 R15 2.85184 0.00046 0.00000 0.00467 0.00467 2.85651 R16 4.73345 0.00403 0.00000 -0.08373 -0.08373 4.64973 R17 2.07205 0.00004 0.00000 0.00027 0.00027 2.07231 R18 2.35380 0.00492 0.00000 -0.05120 -0.05104 2.30275 R19 2.06581 0.00007 0.00000 0.00000 0.00000 2.06581 R20 2.07745 -0.00004 0.00000 -0.00039 -0.00039 2.07706 R21 2.06553 0.00001 0.00000 -0.00010 -0.00010 2.06544 R22 2.06998 -0.00003 0.00000 0.00099 0.00099 2.07097 R23 2.07199 0.00009 0.00000 0.00033 0.00033 2.07233 R24 2.06602 0.00013 0.00000 0.00348 0.00348 2.06950 R25 2.68891 -0.00376 0.00000 0.08976 0.08962 2.77852 R26 2.60543 0.00121 0.00000 -0.00526 -0.00526 2.60017 R27 2.11302 -0.00014 0.00000 0.00367 0.00367 2.11669 R28 2.90992 0.00027 0.00000 0.00198 0.00198 2.91190 R29 2.11027 -0.00026 0.00000 0.00400 0.00400 2.11427 R30 2.07443 0.00009 0.00000 0.00027 0.00027 2.07470 R31 2.07800 0.00002 0.00000 0.00028 0.00028 2.07828 R32 2.07439 0.00013 0.00000 0.00064 0.00064 2.07503 A1 1.90956 0.00005 0.00000 0.02040 0.02035 1.92991 A2 1.90326 -0.00003 0.00000 0.02248 0.02289 1.92615 A3 1.87149 -0.00011 0.00000 0.00772 0.00775 1.87925 A4 1.94368 -0.00011 0.00000 -0.02965 -0.03025 1.91344 A5 1.92361 -0.00009 0.00000 -0.00691 -0.00707 1.91654 A6 1.91070 0.00029 0.00000 -0.01221 -0.01269 1.89801 A7 1.92783 -0.00007 0.00000 0.00536 0.00554 1.93336 A8 1.90554 0.00007 0.00000 -0.02715 -0.02695 1.87859 A9 1.92905 0.00002 0.00000 0.00633 0.00565 1.93471 A10 1.86144 -0.00002 0.00000 0.01773 0.01766 1.87910 A11 1.91816 0.00006 0.00000 -0.00093 -0.00083 1.91732 A12 1.92066 -0.00008 0.00000 -0.00126 -0.00109 1.91957 A13 1.96481 0.00040 0.00000 0.00188 0.00177 1.96658 A14 1.93162 -0.00015 0.00000 0.00152 0.00153 1.93315 A15 1.90225 -0.00020 0.00000 -0.00102 -0.00097 1.90127 A16 1.90377 -0.00002 0.00000 -0.00321 -0.00320 1.90057 A17 1.88630 -0.00016 0.00000 0.00258 0.00264 1.88894 A18 1.87227 0.00011 0.00000 -0.00189 -0.00191 1.87036 A19 1.95105 -0.00013 0.00000 -0.00005 0.00013 1.95118 A20 1.89399 -0.00029 0.00000 -0.00189 -0.00169 1.89230 A21 1.94730 0.00096 0.00000 0.00936 0.00902 1.95632 A22 1.88318 0.00033 0.00000 0.00680 0.00674 1.88993 A23 1.91404 -0.00060 0.00000 -0.01123 -0.01122 1.90281 A24 1.87130 -0.00030 0.00000 -0.00302 -0.00300 1.86830 A25 2.04541 -0.00007 0.00000 -0.00208 -0.00297 2.04244 A26 2.02465 -0.00069 0.00000 -0.00935 -0.00919 2.01545 A27 1.73523 0.00001 0.00000 0.01014 0.01054 1.74577 A28 2.02764 0.00131 0.00000 0.00790 0.00856 2.03620 A29 1.85082 -0.00020 0.00000 -0.00583 -0.00587 1.84495 A30 1.69951 -0.00076 0.00000 0.00088 0.00073 1.70024 A31 2.04201 0.00028 0.00000 -0.00248 -0.00203 2.03998 A32 1.96146 0.00010 0.00000 0.01395 0.01788 1.97934 A33 1.86205 -0.00092 0.00000 -0.11572 -0.11357 1.74848 A34 1.95555 0.00011 0.00000 -0.00774 -0.01193 1.94362 A35 1.81482 0.00045 0.00000 0.04717 0.04398 1.85881 A36 1.80172 -0.00014 0.00000 0.06952 0.06877 1.87049 A37 1.96100 -0.00033 0.00000 -0.00635 -0.00634 1.95466 A38 1.88163 0.00069 0.00000 0.01217 0.01215 1.89378 A39 1.94427 -0.00013 0.00000 0.00186 0.00183 1.94609 A40 1.89130 -0.00015 0.00000 -0.01075 -0.01072 1.88058 A41 1.90340 0.00001 0.00000 -0.00053 -0.00053 1.90287 A42 1.87967 -0.00009 0.00000 0.00375 0.00368 1.88335 A43 1.94022 -0.00014 0.00000 -0.00755 -0.00756 1.93266 A44 1.90618 0.00007 0.00000 0.00126 0.00124 1.90742 A45 1.95354 0.00061 0.00000 0.00211 0.00210 1.95564 A46 1.87697 -0.00000 0.00000 -0.00316 -0.00317 1.87380 A47 1.88127 -0.00049 0.00000 -0.00136 -0.00136 1.87991 A48 1.90374 -0.00008 0.00000 0.00875 0.00872 1.91247 A49 1.86146 0.00470 0.00000 0.01713 0.01713 1.87859 A50 1.96779 -0.00041 0.00000 0.00386 0.00387 1.97166 A51 1.96596 0.00028 0.00000 0.00372 0.00372 1.96968 A52 1.96371 0.00007 0.00000 0.00224 0.00225 1.96595 A53 1.87106 0.00009 0.00000 -0.00588 -0.00589 1.86517 A54 1.81593 0.00013 0.00000 -0.00052 -0.00055 1.81538 A55 1.86965 -0.00016 0.00000 -0.00444 -0.00445 1.86520 A56 1.92293 -0.00002 0.00000 -0.00103 -0.00103 1.92190 A57 1.96178 -0.00034 0.00000 -0.00072 -0.00073 1.96106 A58 1.92221 0.00029 0.00000 0.00084 0.00084 1.92305 A59 1.89109 0.00006 0.00000 -0.00031 -0.00031 1.89077 A60 1.87449 0.00005 0.00000 0.00078 0.00078 1.87526 A61 1.88882 -0.00003 0.00000 0.00053 0.00053 1.88935 A62 3.15853 -0.00301 0.00000 -0.19903 -0.19628 2.96225 A63 3.02959 0.00020 0.00000 -0.06934 -0.06737 2.96222 D1 0.94829 -0.00011 0.00000 0.02668 0.02678 0.97507 D2 2.98986 -0.00012 0.00000 0.03516 0.03529 3.02515 D3 -1.17831 -0.00016 0.00000 0.02000 0.02023 -1.15808 D4 3.05358 -0.00018 0.00000 0.04932 0.04908 3.10266 D5 -1.18803 -0.00020 0.00000 0.05780 0.05758 -1.13045 D6 0.92699 -0.00023 0.00000 0.04264 0.04252 0.96951 D7 -1.10546 0.00005 0.00000 0.00910 0.00920 -1.09625 D8 0.93612 0.00003 0.00000 0.01758 0.01770 0.95382 D9 3.05113 0.00000 0.00000 0.00242 0.00264 3.05378 D10 1.29257 0.00015 0.00000 -0.02605 -0.02676 1.26582 D11 -1.00625 -0.00041 0.00000 -0.02653 -0.02550 -1.03175 D12 -2.96886 0.00024 0.00000 -0.05021 -0.05022 -3.01908 D13 -0.81642 0.00018 0.00000 -0.04754 -0.04760 -0.86403 D14 -3.11524 -0.00037 0.00000 -0.04802 -0.04635 3.12159 D15 1.20533 0.00027 0.00000 -0.07169 -0.07107 1.13426 D16 -2.94805 0.00017 0.00000 -0.01080 -0.01159 -2.95964 D17 1.03632 -0.00039 0.00000 -0.01128 -0.01033 1.02598 D18 -0.92630 0.00025 0.00000 -0.03496 -0.03505 -0.96135 D19 -0.98151 0.00003 0.00000 -0.01399 -0.01408 -0.99559 D20 -3.11708 -0.00013 0.00000 -0.01229 -0.01232 -3.12940 D21 1.11112 -0.00005 0.00000 -0.01025 -0.01030 1.10082 D22 -3.11379 0.00006 0.00000 -0.02431 -0.02428 -3.13807 D23 1.03383 -0.00010 0.00000 -0.02260 -0.02252 1.01130 D24 -1.02116 -0.00002 0.00000 -0.02057 -0.02050 -1.04166 D25 1.12451 0.00009 0.00000 -0.04461 -0.04471 1.07980 D26 -1.01106 -0.00007 0.00000 -0.04291 -0.04295 -1.05400 D27 -3.06604 0.00001 0.00000 -0.04087 -0.04093 -3.10697 D28 0.85752 -0.00021 0.00000 -0.02596 -0.02601 0.83151 D29 2.93230 -0.00006 0.00000 -0.01880 -0.01868 2.91362 D30 -1.29295 -0.00004 0.00000 -0.01818 -0.01811 -1.31106 D31 3.00871 -0.00014 0.00000 -0.02504 -0.02514 2.98357 D32 -1.19969 0.00001 0.00000 -0.01788 -0.01782 -1.21751 D33 0.85824 0.00003 0.00000 -0.01727 -0.01724 0.84099 D34 -1.24431 -0.00011 0.00000 -0.02759 -0.02768 -1.27199 D35 0.83048 0.00004 0.00000 -0.02043 -0.02035 0.81012 D36 2.88840 0.00006 0.00000 -0.01982 -0.01978 2.86863 D37 -0.72878 0.00052 0.00000 0.01906 0.01962 -0.70916 D38 3.05225 -0.00080 0.00000 0.02150 0.02188 3.07413 D39 1.25378 0.00027 0.00000 0.01767 0.01805 1.27183 D40 -2.80996 0.00074 0.00000 0.01706 0.01729 -2.79267 D41 0.97107 -0.00058 0.00000 0.01951 0.01955 0.99062 D42 -0.82740 0.00048 0.00000 0.01568 0.01572 -0.81168 D43 1.44043 0.00123 0.00000 0.02290 0.02316 1.46359 D44 -1.06173 -0.00009 0.00000 0.02535 0.02542 -1.03631 D45 -2.86020 0.00097 0.00000 0.02152 0.02160 -2.83860 D46 -2.91855 0.00003 0.00000 0.03676 0.03672 -2.88184 D47 -0.85023 -0.00002 0.00000 0.02909 0.02904 -0.82119 D48 1.25975 0.00033 0.00000 0.04231 0.04227 1.30202 D49 1.19324 -0.00005 0.00000 0.03836 0.03838 1.23162 D50 -3.02162 -0.00009 0.00000 0.03068 0.03070 -2.99092 D51 -0.91164 0.00025 0.00000 0.04390 0.04393 -0.86771 D52 -0.84704 0.00004 0.00000 0.03791 0.03793 -0.80910 D53 1.22128 -0.00001 0.00000 0.03024 0.03026 1.25154 D54 -2.95192 0.00034 0.00000 0.04346 0.04348 -2.90844 D55 0.72478 -0.00028 0.00000 0.02491 0.02476 0.74955 D56 3.02630 0.00027 0.00000 0.03530 0.03709 3.06339 D57 -1.32286 0.00039 0.00000 0.13744 0.13670 -1.18616 D58 -3.05734 0.00031 0.00000 0.01617 0.01595 -3.04139 D59 -0.75582 0.00086 0.00000 0.02655 0.02828 -0.72755 D60 1.17820 0.00099 0.00000 0.12870 0.12789 1.30609 D61 -1.19213 -0.00013 0.00000 0.01727 0.01711 -1.17502 D62 1.10939 0.00042 0.00000 0.02766 0.02943 1.13882 D63 3.04341 0.00054 0.00000 0.12980 0.12905 -3.11073 D64 -0.74938 0.00031 0.00000 -0.02775 -0.02802 -0.77740 D65 1.33342 0.00038 0.00000 -0.03691 -0.03721 1.29621 D66 -2.89103 0.00063 0.00000 -0.02381 -0.02407 -2.91509 D67 3.02506 -0.00050 0.00000 -0.02171 -0.02152 3.00354 D68 -1.17533 -0.00042 0.00000 -0.03087 -0.03071 -1.20604 D69 0.88341 -0.00018 0.00000 -0.01777 -0.01757 0.86584 D70 1.07078 -0.00027 0.00000 -0.01811 -0.01800 1.05278 D71 -3.12960 -0.00019 0.00000 -0.02726 -0.02719 3.12639 D72 -1.07087 0.00005 0.00000 -0.01416 -0.01405 -1.08491 D73 2.11244 0.00032 0.00000 0.18218 0.17959 2.29203 D74 -1.98310 -0.00042 0.00000 0.09922 0.09106 -1.89204 D75 0.06819 0.00044 0.00000 0.19057 0.20132 0.26951 D76 2.03966 0.00026 0.00000 -0.00426 -0.00426 2.03540 D77 -2.12311 0.00028 0.00000 -0.00634 -0.00634 -2.12945 D78 -0.00758 0.00032 0.00000 -0.00776 -0.00776 -0.01534 D79 1.04884 0.00029 0.00000 0.00127 0.00127 1.05011 D80 -3.12339 0.00012 0.00000 -0.00035 -0.00034 -3.12373 D81 -1.01584 0.00006 0.00000 0.00043 0.00043 -1.01540 D82 -3.05984 0.00002 0.00000 0.00441 0.00440 -3.05544 D83 -0.94889 -0.00015 0.00000 0.00279 0.00278 -0.94610 D84 1.15867 -0.00021 0.00000 0.00357 0.00356 1.16223 D85 -1.11946 0.00013 0.00000 -0.00084 -0.00083 -1.12030 D86 0.99149 -0.00004 0.00000 -0.00246 -0.00245 0.98904 D87 3.09904 -0.00010 0.00000 -0.00168 -0.00167 3.09737 Item Value Threshold Converged? Maximum Force 0.004923 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 1.041491 0.001800 NO RMS Displacement 0.229459 0.001200 NO Predicted change in Energy=-1.264188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180779 0.109587 -0.032402 2 1 0 -0.216224 0.113286 1.067103 3 6 0 1.267279 0.005210 -0.524388 4 1 0 1.758910 -0.881736 -0.102831 5 1 0 1.240045 -0.115795 -1.614676 6 6 0 2.061383 1.265650 -0.156305 7 6 0 1.423339 2.553983 -0.713352 8 6 0 -0.077479 2.610459 -0.433630 9 6 0 -0.821826 1.379858 -0.589217 10 1 0 -1.869389 1.506173 -0.290498 11 6 0 -0.771736 3.882284 -0.864215 12 1 0 -0.202067 4.773420 -0.587816 13 1 0 -0.869169 3.873085 -1.958980 14 1 0 -1.775604 3.954738 -0.438058 15 1 0 1.896476 3.413491 -0.225699 16 6 0 1.660156 2.709992 -2.242055 17 1 0 1.438747 3.733078 -2.566539 18 1 0 2.716009 2.516756 -2.466609 19 1 0 1.030437 2.031321 -2.827011 20 1 0 3.094973 1.194630 -0.520210 21 1 0 2.107989 1.350508 0.935867 22 1 0 -0.755475 -0.757576 -0.381296 23 1 0 -0.816038 1.119997 -1.779738 24 8 0 -0.716154 0.469603 -3.094609 25 6 0 -1.927274 0.623972 -3.729115 26 1 0 -1.855342 1.233870 -4.665855 27 6 0 -2.574284 -0.719158 -4.118704 28 1 0 -2.751337 -1.327202 -3.221887 29 1 0 -3.532870 -0.585869 -4.641065 30 1 0 -1.901507 -1.287704 -4.774337 31 1 0 -2.673935 1.174751 -3.103891 32 35 0 -0.045716 3.068693 1.983645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100082 0.000000 3 C 1.532911 2.178371 0.000000 4 H 2.179467 2.501993 1.098219 0.000000 5 H 2.138488 3.060251 1.097320 1.772445 0.000000 6 C 2.525693 2.830577 1.534535 2.169244 2.170215 7 C 3.001993 3.437323 2.560529 3.505640 2.823774 8 C 2.534959 2.916732 2.933247 3.959442 3.250108 9 C 1.527931 2.171257 2.501643 3.465773 2.745880 10 H 2.206462 2.552679 3.485152 4.347630 3.748708 11 C 3.908246 4.271291 4.393719 5.447913 4.538181 12 H 4.696836 4.945281 4.989872 6.005117 5.199861 13 H 4.283632 4.870278 4.645742 5.741116 4.525317 14 H 4.182488 4.410661 4.986518 5.999721 5.200750 15 H 3.907446 4.126280 3.478719 4.299186 3.849159 16 C 3.877333 4.605888 3.228092 4.181691 2.924922 17 H 4.708970 5.389358 4.254031 5.241075 3.969805 18 H 4.484552 5.182835 3.489829 4.248910 3.136014 19 H 3.601381 4.516319 3.076246 4.054347 2.474631 20 H 3.485086 3.827910 2.180643 2.504110 2.521077 21 H 2.777748 2.636267 2.156146 2.486697 3.067351 22 H 1.097257 1.773992 2.166529 2.532803 2.432120 23 H 2.116050 3.078595 2.675605 3.667330 2.404559 24 O 3.129433 4.206749 3.279589 4.111301 2.521826 25 C 4.120744 5.117831 4.567090 5.385634 3.879435 26 H 5.053421 6.067060 5.330302 6.193529 4.551122 27 C 4.807656 5.757257 5.310501 5.910181 4.602533 28 H 4.341076 5.186254 5.020069 5.501752 4.470096 29 H 5.741076 6.638685 6.351207 6.977539 5.671042 30 H 5.234433 6.239021 5.456638 5.948650 4.607188 31 H 4.096883 4.956233 4.853332 5.734598 4.382067 32 Br 3.583154 3.098960 4.171225 4.818293 4.974139 6 7 8 9 10 6 C 0.000000 7 C 1.541818 0.000000 8 C 2.541683 1.527707 0.000000 9 C 2.917765 2.536680 1.446596 0.000000 10 H 3.940410 3.481203 2.109710 1.096621 0.000000 11 C 3.921029 2.570116 1.511600 2.517989 2.679533 12 H 4.196886 2.753834 2.172025 3.449690 3.680117 13 H 4.317000 2.923562 2.132532 2.845113 3.063746 14 H 4.693937 3.503018 2.165810 2.750008 2.454799 15 H 2.155280 1.095635 2.141166 3.414230 4.221824 16 C 2.568552 1.554784 2.509917 3.265174 4.208971 17 H 3.505011 2.196544 2.847545 3.815446 4.591648 18 H 2.707638 2.178599 3.456206 4.163341 5.175192 19 H 2.963405 2.212488 2.700213 2.977079 3.888273 20 H 1.098080 2.163217 3.475129 3.921784 4.979430 21 H 1.096455 2.153375 2.870413 3.303113 4.165062 22 H 3.475450 3.977928 3.435997 2.148548 2.524601 23 H 3.307008 2.865014 2.139849 1.218565 1.864542 24 O 4.120927 3.820008 3.474476 2.667718 3.204289 25 C 5.393154 4.903711 4.269438 3.413552 3.550453 26 H 5.973088 5.302333 4.792445 4.208140 4.383845 27 C 6.413227 6.187962 5.558792 4.464780 4.483764 28 H 6.267611 6.227702 5.516255 4.240535 4.171197 29 H 7.405192 7.060426 6.313379 5.256550 5.106001 30 H 6.599269 6.504212 6.112651 5.079058 5.283143 31 H 5.578509 4.940103 3.991634 3.129850 2.944880 32 Br 3.502887 3.113975 2.460529 3.173977 3.307413 11 12 13 14 15 11 C 0.000000 12 H 1.093180 0.000000 13 H 1.099131 1.770797 0.000000 14 H 1.092983 1.780081 1.772427 0.000000 15 H 2.783311 2.526740 3.296101 3.717824 0.000000 16 C 3.030975 3.234519 2.798285 4.075321 2.148593 17 H 2.793994 2.773072 2.390650 3.861556 2.406488 18 H 4.073905 4.139754 3.866629 5.133946 2.549009 19 H 3.244450 3.748622 2.784614 4.156981 3.070381 20 H 4.721574 4.866496 4.995859 5.598881 2.538992 21 H 4.235918 4.401624 4.858704 4.873600 2.376947 22 H 4.664951 5.562447 4.893366 4.821803 4.945184 23 H 2.910391 3.891675 2.759428 3.279729 3.877226 24 O 4.077271 5.007109 3.591205 4.508421 4.870622 25 C 4.489935 5.482884 3.848337 4.684876 5.888668 26 H 4.758231 5.647312 3.907066 5.028295 6.208210 27 C 5.917276 6.947158 5.353552 6.002528 7.226477 28 H 6.051131 7.117211 5.672783 6.049847 7.283782 29 H 6.469378 7.499670 5.845610 6.431980 8.060281 30 H 6.579835 7.559913 5.968727 6.804584 7.564128 31 H 3.995654 5.038967 3.442239 3.954996 5.846760 32 Br 3.049481 3.089166 4.107239 3.105194 2.961789 16 17 18 19 20 16 C 0.000000 17 H 1.095909 0.000000 18 H 1.096627 1.766586 0.000000 19 H 1.095131 1.769333 1.790723 0.000000 20 H 2.705508 3.657085 2.383296 3.206820 0.000000 21 H 3.485390 4.288517 3.647831 3.972893 1.765955 22 H 4.617544 5.454894 5.207780 4.116910 4.319300 23 H 2.978818 3.539958 3.859804 2.310143 4.109500 24 O 3.375357 3.946229 4.045363 2.358209 4.655952 25 C 4.408228 4.727390 5.170748 3.397423 5.987128 26 H 4.518015 4.637261 5.232564 3.513545 6.457053 27 C 5.762930 6.191610 6.417769 4.714618 6.982279 28 H 6.059725 6.602478 6.725945 5.073206 6.916505 29 H 6.601928 6.904631 7.307738 5.564553 8.004994 30 H 5.922792 6.421832 6.412565 4.837800 7.016011 31 H 4.678041 4.873185 5.590940 3.812184 6.321084 32 Br 4.571127 4.832102 5.266547 5.037524 4.432305 21 22 23 24 25 21 H 0.000000 22 H 3.791880 0.000000 23 H 3.997197 2.341920 0.000000 24 O 4.999652 2.978185 1.470332 0.000000 25 C 6.210738 3.806531 2.298033 1.375951 0.000000 26 H 6.863009 4.851084 3.069657 2.085825 1.120104 27 C 7.194157 4.156653 3.456108 2.431989 1.540909 28 H 6.933260 3.518081 3.437144 2.717844 2.177944 29 H 8.165232 5.088128 4.298645 3.382224 2.207556 30 H 7.459401 4.570913 3.992856 2.704566 2.178913 31 H 6.262375 3.850571 2.282140 2.080919 1.118822 32 Br 2.947617 4.553793 4.307419 5.743990 6.492499 26 27 28 29 30 26 H 0.000000 27 C 2.151876 0.000000 28 H 3.073588 1.097883 0.000000 29 H 2.475109 1.099779 1.781695 0.000000 30 H 2.524329 1.098056 1.770275 1.780920 0.000000 31 H 1.764460 2.150969 2.505929 2.490071 3.074202 32 Br 7.131421 7.614469 7.330882 8.330837 8.251817 31 32 31 H 0.000000 32 Br 6.031383 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398545 0.284375 -1.733694 2 1 0 0.506171 0.057637 -2.317012 3 6 0 -0.437619 1.769392 -1.355524 4 1 0 -0.367124 2.401343 -2.250931 5 1 0 -1.408634 1.966962 -0.884134 6 6 0 0.697652 2.115344 -0.382757 7 6 0 0.663198 1.259755 0.899422 8 6 0 0.487908 -0.225129 0.585923 9 6 0 -0.442269 -0.569205 -0.467178 10 1 0 -0.437337 -1.647271 -0.667996 11 6 0 0.534362 -1.151563 1.779446 12 1 0 1.352811 -0.902005 2.459816 13 1 0 -0.407502 -1.049949 2.336810 14 1 0 0.632166 -2.195952 1.472366 15 1 0 1.614115 1.389576 1.427930 16 6 0 -0.463720 1.708872 1.871895 17 1 0 -0.310589 1.278874 2.868223 18 1 0 -0.436490 2.799950 1.978671 19 1 0 -1.454750 1.398852 1.523961 20 1 0 0.660840 3.176598 -0.103181 21 1 0 1.658643 1.945574 -0.882646 22 1 0 -1.267256 0.036235 -2.356383 23 1 0 -1.553035 -0.285245 -0.054304 24 8 0 -2.925640 0.215309 0.110858 25 6 0 -3.729821 -0.862062 0.403783 26 1 0 -4.196866 -0.795442 1.419688 27 6 0 -4.879710 -1.042615 -0.605948 28 1 0 -4.475374 -1.202267 -1.614100 29 1 0 -5.527667 -1.894825 -0.354148 30 1 0 -5.499978 -0.137153 -0.639630 31 1 0 -3.164652 -1.827335 0.428198 32 35 0 2.722829 -0.741703 -0.304293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9901966 0.3274495 0.3145777 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1075.5414829950 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.40D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999451 0.023772 -0.009179 -0.021174 Ang= 3.80 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= 14467248. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 165. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 286 248. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 351. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1519 531. Error on total polarization charges = 0.01196 SCF Done: E(RB3LYP) = -3040.12853809 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19755692D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262602. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.53D+02 1.54D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 5.05D+01 1.25D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 9.26D-01 1.24D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.95D-03 6.46D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.97D-06 3.00D-04. 53 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.93D-09 5.70D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.87D-12 1.23D-07. 1 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.45D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 537 with 99 vectors. Isotropic polarizability for W= 0.000000 206.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104371 -0.000303425 0.001110412 2 1 0.000353490 0.000375883 0.000109477 3 6 0.001025297 -0.000674721 -0.000399522 4 1 0.000122677 -0.000171493 -0.000034872 5 1 0.000613705 -0.001194703 0.000934349 6 6 0.000068101 -0.000134636 0.000154283 7 6 0.000314600 -0.000052137 -0.000527222 8 6 0.000298518 -0.000803989 -0.004482810 9 6 -0.000980660 0.002440395 0.005312061 10 1 -0.000284477 -0.001516950 -0.001226613 11 6 -0.000327855 0.000350237 0.000597343 12 1 -0.000055673 -0.000019924 0.000493643 13 1 -0.000483237 -0.000141368 0.000234473 14 1 0.000089900 -0.000114759 -0.000005718 15 1 -0.000356590 0.000058978 0.000333621 16 6 -0.000464743 0.001694887 0.000088371 17 1 0.000400355 0.000115713 0.000154435 18 1 -0.000183302 -0.000490849 -0.000249857 19 1 0.000804835 -0.001694876 0.000707782 20 1 0.000101066 -0.000303721 0.000020018 21 1 -0.000004611 0.000473033 0.000165347 22 1 0.000111087 0.000116883 0.000610406 23 1 0.000480979 -0.000349894 -0.004367461 24 8 -0.000789972 0.002131620 -0.000478115 25 6 -0.001398127 0.000354066 -0.001637275 26 1 0.000087920 -0.000248663 0.000513402 27 6 0.000280693 -0.000293954 0.000223839 28 1 -0.000133954 -0.000091276 0.000002683 29 1 -0.000018965 0.000058070 0.000025486 30 1 -0.000089239 0.000032068 -0.000064446 31 1 0.000107639 -0.000085726 -0.000302734 32 35 0.000206171 0.000485232 0.001985211 ------------------------------------------------------------------- Cartesian Forces: Max 0.005312061 RMS 0.001073353 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005612752 RMS 0.001067283 Search for a saddle point. Step number 40 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.02376 -0.00198 0.00062 0.00249 0.00313 Eigenvalues --- 0.00346 0.00537 0.00583 0.00936 0.01287 Eigenvalues --- 0.01651 0.02099 0.02792 0.03677 0.03982 Eigenvalues --- 0.04004 0.04060 0.04225 0.04301 0.04341 Eigenvalues --- 0.04467 0.04502 0.04574 0.04698 0.04782 Eigenvalues --- 0.04847 0.04994 0.05323 0.05351 0.05540 Eigenvalues --- 0.05891 0.06090 0.06260 0.06356 0.06465 Eigenvalues --- 0.06710 0.07102 0.07387 0.07524 0.07975 Eigenvalues --- 0.08475 0.09222 0.10249 0.10643 0.11994 Eigenvalues --- 0.12168 0.12220 0.12432 0.12619 0.13015 Eigenvalues --- 0.14209 0.14683 0.15198 0.16310 0.16352 Eigenvalues --- 0.16862 0.17855 0.18888 0.20508 0.22313 Eigenvalues --- 0.23517 0.24350 0.25372 0.25857 0.26250 Eigenvalues --- 0.27016 0.27555 0.27648 0.28272 0.30020 Eigenvalues --- 0.30877 0.32515 0.32833 0.32920 0.33065 Eigenvalues --- 0.33105 0.33237 0.33347 0.33451 0.33603 Eigenvalues --- 0.33635 0.33728 0.33899 0.33937 0.33960 Eigenvalues --- 0.34393 0.34455 0.35010 0.36031 0.41855 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 -0.67235 0.54964 0.30028 -0.12308 0.10314 A62 D55 D13 D43 D66 1 0.09365 -0.08816 0.06638 0.06620 0.06178 RFO step: Lambda0=4.203899063D-04 Lambda=-2.04114494D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18893833 RMS(Int)= 0.02734605 Iteration 2 RMS(Cart)= 0.11550500 RMS(Int)= 0.00491086 Iteration 3 RMS(Cart)= 0.00919895 RMS(Int)= 0.00020073 Iteration 4 RMS(Cart)= 0.00005235 RMS(Int)= 0.00019931 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07885 0.00010 0.00000 0.00025 0.00025 2.07910 R2 2.89678 0.00084 0.00000 0.00463 0.00467 2.90145 R3 2.88737 0.00268 0.00000 0.00465 0.00480 2.89217 R4 2.07352 -0.00035 0.00000 0.00064 0.00064 2.07416 R5 2.07533 0.00018 0.00000 -0.00014 -0.00014 2.07519 R6 2.07363 -0.00082 0.00000 0.00128 0.00128 2.07492 R7 2.89985 -0.00013 0.00000 0.00187 0.00181 2.90166 R8 2.91361 0.00090 0.00000 0.00124 0.00109 2.91470 R9 2.07507 0.00011 0.00000 -0.00001 -0.00001 2.07506 R10 2.07200 0.00020 0.00000 0.00034 0.00034 2.07234 R11 2.88695 0.00131 0.00000 0.00401 0.00396 2.89091 R12 2.07045 0.00004 0.00000 0.00038 0.00038 2.07083 R13 2.93812 -0.00064 0.00000 -0.00444 -0.00444 2.93368 R14 2.73367 -0.00022 0.00000 0.01947 0.01954 2.75321 R15 2.85651 0.00005 0.00000 0.00225 0.00225 2.85876 R16 4.64973 0.00204 0.00000 -0.09294 -0.09294 4.55679 R17 2.07231 -0.00024 0.00000 -0.00049 -0.00049 2.07183 R18 2.30275 0.00559 0.00000 -0.03321 -0.03320 2.26955 R19 2.06581 0.00008 0.00000 -0.00027 -0.00027 2.06554 R20 2.07706 -0.00019 0.00000 -0.00135 -0.00135 2.07571 R21 2.06544 -0.00010 0.00000 -0.00021 -0.00021 2.06523 R22 2.07097 -0.00002 0.00000 -0.00048 -0.00048 2.07049 R23 2.07233 -0.00004 0.00000 0.00029 0.00029 2.07262 R24 2.06950 0.00021 0.00000 0.00186 0.00186 2.07136 R25 2.77852 0.00060 0.00000 0.11079 0.11078 2.88930 R26 2.60017 0.00157 0.00000 -0.00711 -0.00711 2.59306 R27 2.11669 -0.00056 0.00000 0.00073 0.00073 2.11742 R28 2.91190 0.00019 0.00000 0.00300 0.00300 2.91490 R29 2.11427 -0.00028 0.00000 0.00479 0.00479 2.11906 R30 2.07470 0.00008 0.00000 -0.00052 -0.00052 2.07418 R31 2.07828 0.00001 0.00000 0.00130 0.00130 2.07958 R32 2.07503 -0.00003 0.00000 -0.00124 -0.00124 2.07379 A1 1.92991 -0.00045 0.00000 -0.01369 -0.01372 1.91619 A2 1.92615 -0.00114 0.00000 -0.00689 -0.00681 1.91934 A3 1.87925 0.00032 0.00000 -0.00365 -0.00362 1.87562 A4 1.91344 0.00205 0.00000 0.01655 0.01664 1.93008 A5 1.91654 -0.00080 0.00000 0.00221 0.00204 1.91859 A6 1.89801 -0.00001 0.00000 0.00538 0.00518 1.90320 A7 1.93336 0.00058 0.00000 -0.00293 -0.00286 1.93051 A8 1.87859 0.00026 0.00000 0.02402 0.02403 1.90262 A9 1.93471 -0.00119 0.00000 -0.00244 -0.00255 1.93215 A10 1.87910 -0.00062 0.00000 -0.01318 -0.01322 1.86589 A11 1.91732 0.00040 0.00000 0.00085 0.00082 1.91814 A12 1.91957 0.00058 0.00000 -0.00633 -0.00632 1.91326 A13 1.96658 0.00080 0.00000 -0.00028 -0.00048 1.96610 A14 1.93315 -0.00060 0.00000 -0.00332 -0.00325 1.92990 A15 1.90127 0.00022 0.00000 0.00264 0.00268 1.90396 A16 1.90057 0.00044 0.00000 0.00228 0.00237 1.90294 A17 1.88894 -0.00102 0.00000 -0.00216 -0.00213 1.88680 A18 1.87036 0.00012 0.00000 0.00092 0.00089 1.87125 A19 1.95118 -0.00027 0.00000 -0.00249 -0.00265 1.94853 A20 1.89230 -0.00021 0.00000 -0.00098 -0.00094 1.89136 A21 1.95632 -0.00030 0.00000 -0.00467 -0.00460 1.95172 A22 1.88993 -0.00061 0.00000 -0.00439 -0.00437 1.88555 A23 1.90281 0.00102 0.00000 0.00313 0.00318 1.90599 A24 1.86830 0.00037 0.00000 0.00987 0.00984 1.87813 A25 2.04244 0.00063 0.00000 -0.00866 -0.00873 2.03372 A26 2.01545 0.00177 0.00000 0.00654 0.00640 2.02186 A27 1.74577 -0.00120 0.00000 0.00801 0.00803 1.75380 A28 2.03620 -0.00192 0.00000 -0.00953 -0.00953 2.02667 A29 1.84495 0.00072 0.00000 0.00853 0.00860 1.85355 A30 1.70024 -0.00021 0.00000 0.00253 0.00250 1.70274 A31 2.03998 -0.00195 0.00000 -0.01045 -0.01082 2.02916 A32 1.97934 -0.00106 0.00000 -0.01422 -0.01349 1.96585 A33 1.74848 0.00475 0.00000 0.06327 0.06352 1.81200 A34 1.94362 0.00239 0.00000 0.00463 0.00392 1.94754 A35 1.85881 -0.00252 0.00000 -0.01045 -0.01074 1.84807 A36 1.87049 -0.00163 0.00000 -0.02944 -0.02937 1.84113 A37 1.95466 -0.00019 0.00000 -0.00093 -0.00094 1.95373 A38 1.89378 0.00028 0.00000 0.00188 0.00188 1.89565 A39 1.94609 -0.00026 0.00000 -0.00434 -0.00435 1.94175 A40 1.88058 0.00030 0.00000 0.00716 0.00715 1.88773 A41 1.90287 0.00005 0.00000 -0.00090 -0.00091 1.90196 A42 1.88335 -0.00016 0.00000 -0.00251 -0.00252 1.88084 A43 1.93266 0.00042 0.00000 0.00461 0.00462 1.93728 A44 1.90742 0.00022 0.00000 -0.00016 -0.00018 1.90724 A45 1.95564 -0.00139 0.00000 -0.00965 -0.00966 1.94598 A46 1.87380 -0.00005 0.00000 0.00192 0.00191 1.87571 A47 1.87991 0.00111 0.00000 0.00767 0.00768 1.88759 A48 1.91247 -0.00026 0.00000 -0.00392 -0.00396 1.90851 A49 1.87859 0.00221 0.00000 -0.02514 -0.02514 1.85346 A50 1.97166 -0.00009 0.00000 -0.00030 -0.00030 1.97136 A51 1.96968 -0.00020 0.00000 0.00750 0.00749 1.97717 A52 1.96595 0.00019 0.00000 0.00722 0.00723 1.97318 A53 1.86517 0.00024 0.00000 -0.00250 -0.00252 1.86265 A54 1.81538 -0.00007 0.00000 -0.00527 -0.00530 1.81008 A55 1.86520 -0.00006 0.00000 -0.00843 -0.00845 1.85675 A56 1.92190 0.00019 0.00000 0.00228 0.00227 1.92417 A57 1.96106 -0.00016 0.00000 -0.00207 -0.00207 1.95899 A58 1.92305 0.00007 0.00000 0.00017 0.00017 1.92322 A59 1.89077 -0.00006 0.00000 -0.00409 -0.00409 1.88668 A60 1.87526 -0.00003 0.00000 0.00289 0.00289 1.87815 A61 1.88935 -0.00001 0.00000 0.00096 0.00096 1.89031 A62 2.96225 0.00561 0.00000 0.10022 0.10027 3.06252 A63 2.96222 0.00274 0.00000 0.02744 0.02777 2.98999 D1 0.97507 -0.00013 0.00000 -0.01411 -0.01409 0.96098 D2 3.02515 -0.00040 0.00000 -0.01739 -0.01738 3.00777 D3 -1.15808 -0.00023 0.00000 -0.01150 -0.01143 -1.16952 D4 3.10266 -0.00050 0.00000 -0.02070 -0.02069 3.08197 D5 -1.13045 -0.00077 0.00000 -0.02398 -0.02397 -1.15442 D6 0.96951 -0.00059 0.00000 -0.01809 -0.01803 0.95148 D7 -1.09625 0.00026 0.00000 -0.00257 -0.00254 -1.09880 D8 0.95382 -0.00001 0.00000 -0.00585 -0.00583 0.94799 D9 3.05378 0.00017 0.00000 0.00004 0.00012 3.05390 D10 1.26582 0.00020 0.00000 -0.00209 -0.00206 1.26375 D11 -1.03175 -0.00030 0.00000 0.01673 0.01684 -1.01491 D12 -3.01908 -0.00063 0.00000 0.02132 0.02128 -2.99780 D13 -0.86403 0.00016 0.00000 0.00859 0.00864 -0.85539 D14 3.12159 -0.00034 0.00000 0.02741 0.02755 -3.13404 D15 1.13426 -0.00067 0.00000 0.03200 0.03199 1.16625 D16 -2.95964 -0.00008 0.00000 -0.00729 -0.00733 -2.96697 D17 1.02598 -0.00059 0.00000 0.01153 0.01158 1.03756 D18 -0.96135 -0.00091 0.00000 0.01612 0.01602 -0.94533 D19 -0.99559 0.00083 0.00000 0.00620 0.00628 -0.98931 D20 -3.12940 0.00014 0.00000 0.00589 0.00593 -3.12347 D21 1.10082 0.00021 0.00000 0.00511 0.00512 1.10594 D22 -3.13807 0.00063 0.00000 0.01097 0.01104 -3.12703 D23 1.01130 -0.00007 0.00000 0.01065 0.01069 1.02200 D24 -1.04166 -0.00000 0.00000 0.00987 0.00988 -1.03178 D25 1.07980 0.00078 0.00000 0.03043 0.03045 1.11026 D26 -1.05400 0.00009 0.00000 0.03011 0.03010 -1.02390 D27 -3.10697 0.00016 0.00000 0.02933 0.02929 -3.07768 D28 0.83151 0.00071 0.00000 0.02887 0.02885 0.86036 D29 2.91362 -0.00034 0.00000 0.02130 0.02125 2.93488 D30 -1.31106 -0.00020 0.00000 0.03007 0.03003 -1.28103 D31 2.98357 0.00081 0.00000 0.02607 0.02607 3.00964 D32 -1.21751 -0.00025 0.00000 0.01850 0.01848 -1.19904 D33 0.84099 -0.00011 0.00000 0.02726 0.02725 0.86825 D34 -1.27199 0.00063 0.00000 0.02721 0.02723 -1.24475 D35 0.81012 -0.00043 0.00000 0.01964 0.01964 0.82976 D36 2.86863 -0.00029 0.00000 0.02840 0.02842 2.89704 D37 -0.70916 -0.00126 0.00000 -0.03837 -0.03838 -0.74754 D38 3.07413 -0.00126 0.00000 -0.01760 -0.01757 3.05656 D39 1.27183 -0.00090 0.00000 -0.02668 -0.02669 1.24514 D40 -2.79267 -0.00044 0.00000 -0.03282 -0.03284 -2.82551 D41 0.99062 -0.00044 0.00000 -0.01206 -0.01202 0.97860 D42 -0.81168 -0.00008 0.00000 -0.02113 -0.02115 -0.83283 D43 1.46359 -0.00109 0.00000 -0.04382 -0.04382 1.41976 D44 -1.03631 -0.00109 0.00000 -0.02305 -0.02301 -1.05932 D45 -2.83860 -0.00073 0.00000 -0.03212 -0.03214 -2.87074 D46 -2.88184 0.00011 0.00000 -0.00803 -0.00810 -2.88993 D47 -0.82119 0.00043 0.00000 -0.00302 -0.00309 -0.82428 D48 1.30202 -0.00066 0.00000 -0.01446 -0.01450 1.28751 D49 1.23162 -0.00008 0.00000 -0.00386 -0.00380 1.22782 D50 -2.99092 0.00025 0.00000 0.00115 0.00121 -2.98971 D51 -0.86771 -0.00084 0.00000 -0.01029 -0.01021 -0.87792 D52 -0.80910 -0.00009 0.00000 -0.00567 -0.00569 -0.81479 D53 1.25154 0.00023 0.00000 -0.00066 -0.00068 1.25086 D54 -2.90844 -0.00086 0.00000 -0.01210 -0.01210 -2.92053 D55 0.74955 0.00012 0.00000 0.01571 0.01553 0.76508 D56 3.06339 -0.00091 0.00000 -0.01118 -0.01104 3.05235 D57 -1.18616 -0.00308 0.00000 -0.05005 -0.05011 -1.23627 D58 -3.04139 0.00149 0.00000 0.00061 0.00053 -3.04086 D59 -0.72755 0.00046 0.00000 -0.02628 -0.02603 -0.75358 D60 1.30609 -0.00171 0.00000 -0.06515 -0.06511 1.24098 D61 -1.17502 0.00082 0.00000 0.00460 0.00446 -1.17056 D62 1.13882 -0.00021 0.00000 -0.02228 -0.02210 1.11671 D63 -3.11073 -0.00239 0.00000 -0.06116 -0.06118 3.11128 D64 -0.77740 0.00043 0.00000 -0.01038 -0.01042 -0.78782 D65 1.29621 0.00087 0.00000 -0.00088 -0.00092 1.29529 D66 -2.91509 0.00069 0.00000 -0.00538 -0.00542 -2.92051 D67 3.00354 -0.00052 0.00000 0.01001 0.01003 3.01357 D68 -1.20604 -0.00009 0.00000 0.01951 0.01953 -1.18650 D69 0.86584 -0.00026 0.00000 0.01501 0.01504 0.88088 D70 1.05278 -0.00058 0.00000 0.00178 0.00179 1.05457 D71 3.12639 -0.00015 0.00000 0.01127 0.01129 3.13768 D72 -1.08491 -0.00032 0.00000 0.00678 0.00679 -1.07812 D73 2.29203 0.00009 0.00000 0.38768 0.38610 2.67812 D74 -1.89204 0.00100 0.00000 0.42724 0.42719 -1.46485 D75 0.26951 -0.00128 0.00000 0.37201 0.37365 0.64316 D76 2.03540 0.00008 0.00000 0.13975 0.13974 2.17515 D77 -2.12945 0.00018 0.00000 0.14187 0.14185 -1.98759 D78 -0.01534 0.00010 0.00000 0.14173 0.14175 0.12641 D79 1.05011 0.00010 0.00000 0.02871 0.02870 1.07882 D80 -3.12373 0.00004 0.00000 0.02369 0.02369 -3.10005 D81 -1.01540 -0.00003 0.00000 0.02365 0.02364 -0.99176 D82 -3.05544 0.00002 0.00000 0.03148 0.03147 -3.02398 D83 -0.94610 -0.00003 0.00000 0.02646 0.02645 -0.91965 D84 1.16223 -0.00010 0.00000 0.02641 0.02640 1.18863 D85 -1.12030 0.00003 0.00000 0.02069 0.02071 -1.09958 D86 0.98904 -0.00003 0.00000 0.01568 0.01570 1.00474 D87 3.09737 -0.00009 0.00000 0.01563 0.01565 3.11302 Item Value Threshold Converged? Maximum Force 0.005613 0.000450 NO RMS Force 0.001067 0.000300 NO Maximum Displacement 1.305532 0.001800 NO RMS Displacement 0.291507 0.001200 NO Predicted change in Energy=-1.395872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040814 0.009441 0.091592 2 1 0 -0.032206 0.093632 1.186147 3 6 0 1.515475 0.039581 -0.334864 4 1 0 2.085176 -0.739927 0.188324 5 1 0 1.582048 -0.182276 -1.408154 6 6 0 2.133871 1.416624 -0.053652 7 6 0 1.367995 2.563814 -0.743847 8 6 0 -0.136838 2.474393 -0.483492 9 6 0 -0.735009 1.148950 -0.573210 10 1 0 -1.792786 1.163474 -0.285265 11 6 0 -0.968250 3.618082 -1.021324 12 1 0 -0.515252 4.589122 -0.805437 13 1 0 -1.046880 3.511860 -2.111762 14 1 0 -1.980827 3.599154 -0.610594 15 1 0 1.727291 3.514506 -0.334033 16 6 0 1.620784 2.587130 -2.275385 17 1 0 1.289696 3.535198 -2.713569 18 1 0 2.696833 2.494188 -2.466212 19 1 0 1.090354 1.772900 -2.782480 20 1 0 3.183169 1.441614 -0.376323 21 1 0 2.122245 1.600999 1.027308 22 1 0 -0.412312 -0.947961 -0.196119 23 1 0 -0.723948 0.861517 -1.739249 24 8 0 -0.699924 0.248639 -3.139784 25 6 0 -1.791455 0.756220 -3.798435 26 1 0 -1.524281 1.261013 -4.762438 27 6 0 -2.851276 -0.312505 -4.135933 28 1 0 -3.243429 -0.762709 -3.214912 29 1 0 -3.698851 0.104989 -4.700148 30 1 0 -2.402029 -1.116133 -4.733131 31 1 0 -2.322035 1.555598 -3.217989 32 35 0 -0.216622 3.092226 1.845998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100214 0.000000 3 C 1.535382 2.170649 0.000000 4 H 2.179525 2.484710 1.098143 0.000000 5 H 2.159027 3.067954 1.098000 1.764329 0.000000 6 C 2.526292 2.824766 1.535495 2.170631 2.166948 7 C 2.997364 3.433255 2.561400 3.506850 2.833395 8 C 2.537375 2.909753 2.946275 3.964914 3.296583 9 C 1.530471 2.168632 2.520354 3.478683 2.799651 10 H 2.199068 2.531650 3.494307 4.345781 3.802818 11 C 3.908846 4.262728 4.409737 5.457005 4.593078 12 H 4.699717 4.940563 5.004359 6.012367 5.246729 13 H 4.278410 4.856959 4.666878 5.760023 4.588351 14 H 4.179250 4.394779 4.997070 5.999856 5.256366 15 H 3.912907 4.136322 3.481375 4.301295 3.852405 16 C 3.839709 4.575163 3.204172 4.165913 2.902274 17 H 4.675425 5.366525 4.234212 5.227855 3.950847 18 H 4.446433 5.152674 3.458807 4.228497 3.086372 19 H 3.531517 4.453098 3.029182 4.016173 2.439927 20 H 3.484891 3.820603 2.179133 2.506699 2.503055 21 H 2.782261 2.634207 2.159100 2.487008 3.066490 22 H 1.097597 1.772020 2.170449 2.535452 2.456171 23 H 2.159368 3.102594 2.768192 3.764483 2.552791 24 O 3.323808 4.379903 3.580401 4.450882 2.896830 25 C 4.364310 5.327292 4.842074 5.758557 4.239662 26 H 5.251435 6.242975 5.507760 6.445308 4.794120 27 C 5.132232 6.036277 5.800052 6.576507 5.206928 28 H 4.723922 5.514943 5.620098 6.322702 5.185220 29 H 6.079062 6.934903 6.800674 7.620106 6.229577 30 H 5.523799 6.489795 6.002271 6.670627 5.272611 31 H 4.350516 5.174657 5.033607 6.024609 4.640859 32 Br 3.556371 3.075870 4.132186 4.767762 4.954501 6 7 8 9 10 6 C 0.000000 7 C 1.542394 0.000000 8 C 2.541605 1.529804 0.000000 9 C 2.927809 2.540390 1.456935 0.000000 10 H 3.941619 3.487375 2.121313 1.096364 0.000000 11 C 3.925043 2.578083 1.512790 2.520281 2.691977 12 H 4.200926 2.766276 2.172308 3.454997 3.692930 13 H 4.329320 2.932849 2.134427 2.836856 3.067146 14 H 4.690880 3.507747 2.163686 2.748992 2.464495 15 H 2.155233 1.095837 2.139895 3.422862 4.233281 16 C 2.563092 1.552435 2.512534 3.242765 4.199980 17 H 3.503733 2.197617 2.851938 3.791405 4.585132 18 H 2.701576 2.176510 3.458505 4.143750 5.165656 19 H 2.943189 2.204235 2.698785 2.932940 3.862638 20 H 1.098074 2.165471 3.478587 3.934023 4.984554 21 H 1.096634 2.152416 2.854608 3.306040 4.152317 22 H 3.477731 3.975181 3.445429 2.154848 2.524246 23 H 3.364002 2.874867 2.126733 1.200994 1.829662 24 O 4.349574 3.921331 3.510974 2.720128 3.190541 25 C 5.465137 4.751844 4.083960 3.416489 3.536697 26 H 5.964810 5.119729 4.659042 4.264405 4.486278 27 C 6.671327 6.130392 5.336226 4.394023 4.257530 28 H 6.607452 6.199770 5.252657 4.114025 3.794388 29 H 7.571721 6.882664 6.006847 5.187084 4.923888 30 H 6.991908 6.608288 6.006863 5.021405 5.035007 31 H 5.466941 4.555677 3.618943 3.111089 3.005784 32 Br 3.455595 3.081807 2.411349 3.146047 3.278209 11 12 13 14 15 11 C 0.000000 12 H 1.093038 0.000000 13 H 1.098417 1.774713 0.000000 14 H 1.092872 1.779300 1.770136 0.000000 15 H 2.783710 2.531012 3.294898 3.719380 0.000000 16 C 3.055917 3.275877 2.828132 4.094792 2.154117 17 H 2.822921 2.830117 2.412945 3.888819 2.419527 18 H 4.096787 4.179044 3.895725 5.152161 2.554848 19 H 3.277837 3.797075 2.835774 4.181440 3.071445 20 H 4.731524 4.875374 5.019062 5.601492 2.533427 21 H 4.220980 4.386823 4.852680 4.848767 2.381333 22 H 4.673198 5.571459 4.895138 4.827865 4.950812 23 H 2.858977 3.848454 2.695807 3.216871 3.875765 24 O 3.989112 4.931843 3.438869 4.389016 4.942621 25 C 4.071887 5.027710 3.315541 4.275566 5.656129 26 H 4.456554 5.268046 3.510030 4.786768 5.938159 27 C 5.356873 6.369863 4.688164 5.337300 7.075574 28 H 5.401814 6.472296 4.930894 5.234738 7.162548 29 H 5.773365 6.738807 5.033832 5.646702 7.754405 30 H 6.184337 7.178902 5.488746 6.277471 7.605667 31 H 3.303318 4.276346 2.583935 3.330323 5.343367 32 Br 3.010483 3.059409 4.065623 3.066633 2.951213 16 17 18 19 20 16 C 0.000000 17 H 1.095654 0.000000 18 H 1.096783 1.767744 0.000000 19 H 1.096117 1.774875 1.789150 0.000000 20 H 2.712875 3.664841 2.389994 3.206122 0.000000 21 H 3.483059 4.292834 3.651386 3.950802 1.766676 22 H 4.577521 5.416005 5.164155 4.043557 4.320883 23 H 2.960228 3.486063 3.859512 2.282683 4.178474 24 O 3.406085 3.865452 4.127245 2.378262 4.913076 25 C 4.161164 4.288723 4.994004 3.220345 6.076800 26 H 4.223205 4.157914 4.960966 3.319424 6.436670 27 C 5.645250 5.828859 6.437935 4.660171 7.322987 28 H 5.980360 6.266784 6.815764 5.039641 7.363273 29 H 6.351301 6.371690 7.183559 5.421795 8.236761 30 H 5.994806 6.272348 6.646182 4.934398 7.531154 31 H 4.183107 4.149441 5.160926 3.446924 6.196397 32 Br 4.540593 4.822331 5.238418 4.987145 4.384269 21 22 23 24 25 21 H 0.000000 22 H 3.797098 0.000000 23 H 4.037509 2.398453 0.000000 24 O 5.211350 3.190570 1.528953 0.000000 25 C 6.270446 4.216984 2.321833 1.372188 0.000000 26 H 6.850833 5.193007 3.152746 2.082660 1.120491 27 C 7.420005 4.677017 3.412909 2.436291 1.542498 28 H 7.236989 4.142784 3.341179 2.738227 2.180797 29 H 8.302226 5.674181 4.264893 3.383628 2.208019 30 H 7.812459 4.956989 3.961109 2.701577 2.179946 31 H 6.146237 4.364236 2.285237 2.084587 1.121356 32 Br 2.892111 4.531186 4.252933 5.759999 6.308459 26 27 28 29 30 26 H 0.000000 27 C 2.151601 0.000000 28 H 3.073395 1.097609 0.000000 29 H 2.463539 1.100465 1.779392 0.000000 30 H 2.534191 1.097400 1.771398 1.781565 0.000000 31 H 1.763098 2.147680 2.494700 2.489314 3.072491 32 Br 6.981028 7.370013 7.045204 7.993844 8.109946 31 32 31 H 0.000000 32 Br 5.695433 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154501 0.792839 -1.768357 2 1 0 0.786811 0.566265 -2.290914 3 6 0 -0.059604 2.172389 -1.101099 4 1 0 0.210641 2.940431 -1.837983 5 1 0 -1.045500 2.445389 -0.702245 6 6 0 0.970469 2.155005 0.037492 7 6 0 0.662018 1.081490 1.101166 8 6 0 0.391412 -0.282728 0.463997 9 6 0 -0.447835 -0.289612 -0.726917 10 1 0 -0.515175 -1.291464 -1.167113 11 6 0 0.190673 -1.432126 1.426868 12 1 0 0.937002 -1.431013 2.225444 13 1 0 -0.802362 -1.335295 1.886244 14 1 0 0.226051 -2.393738 0.908775 15 1 0 1.535358 0.982977 1.755712 16 6 0 -0.547744 1.479480 1.988936 17 1 0 -0.600220 0.851742 2.885401 18 1 0 -0.427290 2.517916 2.320709 19 1 0 -1.494631 1.379208 1.445960 20 1 0 1.023289 3.137442 0.525136 21 1 0 1.962831 1.946036 -0.379827 22 1 0 -0.955634 0.794494 -2.518626 23 1 0 -1.557750 -0.030325 -0.348440 24 8 0 -3.005550 0.397330 -0.106191 25 6 0 -3.666768 -0.721842 0.333292 26 1 0 -4.179915 -0.567918 1.317409 27 6 0 -4.741098 -1.222351 -0.653930 28 1 0 -4.277772 -1.506767 -1.607441 29 1 0 -5.288898 -2.094573 -0.266418 30 1 0 -5.465611 -0.424735 -0.861722 31 1 0 -2.982705 -1.589856 0.523152 32 35 0 2.610679 -0.870575 -0.273496 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9326778 0.3453023 0.3191746 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1079.2033749157 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997104 -0.070530 0.019901 0.020330 Ang= -8.72 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14139723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 515. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2171 2033. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 515. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2170 2048. Error on total polarization charges = 0.01174 SCF Done: E(RB3LYP) = -3040.12899211 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19764337D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262588. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.34D+02 1.45D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.24D+01 1.22D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.64D-01 1.21D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.61D-03 5.71D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.31D-06 2.54D-04. 53 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.48D-09 4.61D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.60D-12 1.09D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.15D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 538 with 99 vectors. Isotropic polarizability for W= 0.000000 203.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000490808 -0.000099807 -0.000246706 2 1 0.000019970 0.000101324 -0.000095485 3 6 0.000467510 0.000415651 -0.000017754 4 1 0.000004879 0.000043783 0.000253256 5 1 -0.000455864 -0.000573377 0.000594527 6 6 0.000225519 -0.000364357 0.000206302 7 6 -0.000000221 0.000140454 0.000120318 8 6 -0.000354423 0.000080477 -0.000031075 9 6 0.000178119 0.000671119 0.000769018 10 1 -0.000096047 -0.000263968 0.000255073 11 6 0.000229367 0.000569822 -0.000539057 12 1 0.000092954 0.000238478 0.000276334 13 1 0.000035841 0.000139485 0.000477803 14 1 0.000023769 -0.000050405 0.000030076 15 1 -0.000037818 0.000081300 -0.000130400 16 6 -0.000105562 -0.000036991 0.000153039 17 1 -0.000079606 -0.000077469 -0.000051226 18 1 -0.000039118 -0.000057277 -0.000043914 19 1 0.000138932 0.000092780 -0.000160649 20 1 0.000029481 0.000052403 -0.000010749 21 1 0.000121362 -0.000095713 -0.000226217 22 1 -0.000319751 -0.000092124 0.000534711 23 1 -0.000290703 -0.000781400 -0.000447068 24 8 0.000319754 0.000372472 -0.001109583 25 6 -0.000273139 0.000582080 -0.000295077 26 1 0.000070537 -0.000012309 -0.000236902 27 6 -0.000586637 0.000653697 -0.000054349 28 1 0.000125338 -0.000552259 0.000292805 29 1 -0.000000710 -0.000186655 -0.000040597 30 1 0.000142549 -0.000356966 -0.000287160 31 1 -0.000004551 -0.000390029 -0.000356412 32 35 -0.000072539 -0.000244217 0.000417119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109583 RMS 0.000320470 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002550638 RMS 0.000431532 Search for a saddle point. Step number 41 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.01865 -0.00070 0.00176 0.00271 0.00323 Eigenvalues --- 0.00434 0.00470 0.00611 0.00971 0.01444 Eigenvalues --- 0.01696 0.02034 0.02983 0.03379 0.03859 Eigenvalues --- 0.04001 0.04048 0.04114 0.04290 0.04433 Eigenvalues --- 0.04519 0.04533 0.04568 0.04695 0.04792 Eigenvalues --- 0.04867 0.05089 0.05308 0.05439 0.05563 Eigenvalues --- 0.05852 0.05980 0.06387 0.06499 0.06949 Eigenvalues --- 0.07057 0.07184 0.07281 0.07673 0.07964 Eigenvalues --- 0.08803 0.09035 0.10386 0.10623 0.12159 Eigenvalues --- 0.12269 0.12386 0.12624 0.12990 0.13402 Eigenvalues --- 0.14434 0.14729 0.15158 0.15989 0.16300 Eigenvalues --- 0.16804 0.18115 0.18938 0.20366 0.23056 Eigenvalues --- 0.23143 0.24281 0.25050 0.25762 0.25953 Eigenvalues --- 0.26634 0.27339 0.27470 0.27946 0.29618 Eigenvalues --- 0.30415 0.32438 0.32755 0.32923 0.32943 Eigenvalues --- 0.33159 0.33330 0.33351 0.33374 0.33485 Eigenvalues --- 0.33549 0.33622 0.33743 0.33904 0.33996 Eigenvalues --- 0.34355 0.34473 0.35039 0.35747 0.42080 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 -0.65579 0.57345 0.24275 -0.12338 0.11855 D55 D43 D60 D13 D64 1 -0.09633 0.07649 0.07170 0.07107 0.07058 RFO step: Lambda0=1.828618278D-05 Lambda=-1.13216653D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09784043 RMS(Int)= 0.02426647 Iteration 2 RMS(Cart)= 0.10187551 RMS(Int)= 0.00383482 Iteration 3 RMS(Cart)= 0.00776693 RMS(Int)= 0.00007049 Iteration 4 RMS(Cart)= 0.00003451 RMS(Int)= 0.00006926 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07910 -0.00008 0.00000 -0.00026 -0.00026 2.07884 R2 2.90145 -0.00023 0.00000 -0.00095 -0.00095 2.90050 R3 2.89217 0.00073 0.00000 0.00049 0.00046 2.89263 R4 2.07416 0.00006 0.00000 0.00095 0.00095 2.07511 R5 2.07519 0.00009 0.00000 0.00037 0.00037 2.07556 R6 2.07492 -0.00049 0.00000 -0.00128 -0.00128 2.07363 R7 2.90166 -0.00037 0.00000 -0.00024 -0.00022 2.90145 R8 2.91470 0.00040 0.00000 0.00175 0.00179 2.91649 R9 2.07506 0.00004 0.00000 -0.00005 -0.00005 2.07501 R10 2.07234 -0.00024 0.00000 -0.00057 -0.00057 2.07177 R11 2.89091 0.00036 0.00000 -0.00200 -0.00200 2.88891 R12 2.07083 0.00001 0.00000 -0.00005 -0.00005 2.07078 R13 2.93368 0.00012 0.00000 0.00305 0.00305 2.93673 R14 2.75321 0.00092 0.00000 -0.00270 -0.00273 2.75048 R15 2.85876 0.00040 0.00000 -0.00243 -0.00243 2.85633 R16 4.55679 0.00034 0.00000 0.02103 0.02103 4.57782 R17 2.07183 0.00015 0.00000 0.00054 0.00054 2.07237 R18 2.26955 0.00255 0.00000 0.00656 0.00656 2.27611 R19 2.06554 0.00030 0.00000 0.00040 0.00040 2.06594 R20 2.07571 -0.00048 0.00000 0.00036 0.00036 2.07607 R21 2.06523 -0.00001 0.00000 -0.00026 -0.00026 2.06497 R22 2.07049 -0.00002 0.00000 0.00047 0.00047 2.07096 R23 2.07262 -0.00003 0.00000 0.00017 0.00017 2.07279 R24 2.07136 -0.00006 0.00000 0.00078 0.00078 2.07214 R25 2.88930 0.00184 0.00000 0.00775 0.00775 2.89705 R26 2.59306 0.00075 0.00000 -0.00108 -0.00108 2.59198 R27 2.11742 0.00020 0.00000 -0.00144 -0.00144 2.11598 R28 2.91490 0.00058 0.00000 0.00040 0.00040 2.91530 R29 2.11906 -0.00046 0.00000 -0.00069 -0.00069 2.11836 R30 2.07418 0.00044 0.00000 0.00185 0.00185 2.07603 R31 2.07958 -0.00006 0.00000 0.00020 0.00020 2.07978 R32 2.07379 0.00048 0.00000 0.00168 0.00168 2.07546 A1 1.91619 0.00002 0.00000 0.00009 0.00014 1.91633 A2 1.91934 -0.00033 0.00000 -0.00562 -0.00560 1.91373 A3 1.87562 -0.00006 0.00000 -0.00036 -0.00039 1.87524 A4 1.93008 0.00046 0.00000 0.00682 0.00667 1.93675 A5 1.91859 -0.00010 0.00000 0.00025 0.00030 1.91889 A6 1.90320 -0.00001 0.00000 -0.00142 -0.00137 1.90183 A7 1.93051 0.00025 0.00000 -0.00312 -0.00309 1.92741 A8 1.90262 -0.00059 0.00000 -0.00218 -0.00217 1.90045 A9 1.93215 -0.00007 0.00000 0.00292 0.00278 1.93494 A10 1.86589 -0.00003 0.00000 -0.00329 -0.00332 1.86257 A11 1.91814 -0.00017 0.00000 -0.00359 -0.00352 1.91463 A12 1.91326 0.00062 0.00000 0.00920 0.00922 1.92248 A13 1.96610 0.00042 0.00000 0.00969 0.00960 1.97570 A14 1.92990 -0.00000 0.00000 -0.00034 -0.00032 1.92959 A15 1.90396 -0.00022 0.00000 -0.00458 -0.00456 1.89940 A16 1.90294 0.00002 0.00000 -0.00037 -0.00038 1.90257 A17 1.88680 -0.00027 0.00000 -0.00394 -0.00390 1.88291 A18 1.87125 0.00003 0.00000 -0.00105 -0.00107 1.87019 A19 1.94853 0.00005 0.00000 0.00250 0.00248 1.95101 A20 1.89136 -0.00024 0.00000 -0.00434 -0.00432 1.88704 A21 1.95172 0.00035 0.00000 0.00908 0.00911 1.96082 A22 1.88555 0.00007 0.00000 0.00229 0.00230 1.88786 A23 1.90599 -0.00024 0.00000 -0.00815 -0.00816 1.89783 A24 1.87813 0.00001 0.00000 -0.00166 -0.00167 1.87646 A25 2.03372 -0.00019 0.00000 -0.00406 -0.00421 2.02951 A26 2.02186 -0.00073 0.00000 -0.00048 -0.00042 2.02144 A27 1.75380 0.00025 0.00000 0.00259 0.00261 1.75641 A28 2.02667 0.00104 0.00000 0.00021 0.00027 2.02694 A29 1.85355 -0.00039 0.00000 -0.00046 -0.00044 1.85311 A30 1.70274 -0.00007 0.00000 0.00475 0.00472 1.70746 A31 2.02916 -0.00061 0.00000 0.00166 0.00179 2.03095 A32 1.96585 -0.00034 0.00000 -0.00645 -0.00655 1.95930 A33 1.81200 0.00051 0.00000 0.01495 0.01498 1.82698 A34 1.94754 0.00040 0.00000 0.00513 0.00512 1.95266 A35 1.84807 0.00026 0.00000 -0.01685 -0.01687 1.83120 A36 1.84113 -0.00013 0.00000 0.00140 0.00140 1.84252 A37 1.95373 -0.00013 0.00000 0.00139 0.00139 1.95512 A38 1.89565 0.00018 0.00000 -0.00666 -0.00666 1.88900 A39 1.94175 -0.00010 0.00000 0.00163 0.00163 1.94337 A40 1.88773 0.00004 0.00000 0.00241 0.00241 1.89014 A41 1.90196 0.00003 0.00000 0.00082 0.00081 1.90278 A42 1.88084 -0.00000 0.00000 0.00038 0.00038 1.88121 A43 1.93728 0.00002 0.00000 -0.00562 -0.00562 1.93166 A44 1.90724 0.00003 0.00000 0.00199 0.00197 1.90921 A45 1.94598 0.00028 0.00000 0.00503 0.00502 1.95100 A46 1.87571 -0.00000 0.00000 -0.00029 -0.00029 1.87542 A47 1.88759 -0.00017 0.00000 -0.00604 -0.00604 1.88155 A48 1.90851 -0.00017 0.00000 0.00483 0.00480 1.91331 A49 1.85346 0.00224 0.00000 0.01210 0.01210 1.86555 A50 1.97136 0.00033 0.00000 -0.00442 -0.00441 1.96695 A51 1.97717 -0.00081 0.00000 -0.00919 -0.00919 1.96798 A52 1.97318 0.00037 0.00000 0.00301 0.00301 1.97620 A53 1.86265 0.00009 0.00000 0.00737 0.00735 1.87000 A54 1.81008 0.00001 0.00000 0.00272 0.00270 1.81277 A55 1.85675 0.00006 0.00000 0.00206 0.00205 1.85880 A56 1.92417 0.00008 0.00000 -0.00669 -0.00669 1.91748 A57 1.95899 0.00031 0.00000 0.00771 0.00771 1.96669 A58 1.92322 -0.00006 0.00000 0.00067 0.00065 1.92387 A59 1.88668 -0.00001 0.00000 0.00266 0.00267 1.88935 A60 1.87815 -0.00020 0.00000 -0.00433 -0.00435 1.87380 A61 1.89031 -0.00015 0.00000 -0.00037 -0.00039 1.88992 A62 3.06252 -0.00039 0.00000 0.00598 0.00610 3.06863 A63 2.98999 0.00154 0.00000 0.05415 0.05407 3.04406 D1 0.96098 -0.00000 0.00000 -0.02393 -0.02393 0.93704 D2 3.00777 -0.00024 0.00000 -0.03106 -0.03104 2.97673 D3 -1.16952 0.00010 0.00000 -0.01925 -0.01926 -1.18878 D4 3.08197 -0.00011 0.00000 -0.02646 -0.02651 3.05547 D5 -1.15442 -0.00035 0.00000 -0.03359 -0.03361 -1.18803 D6 0.95148 -0.00000 0.00000 -0.02178 -0.02183 0.92965 D7 -1.09880 0.00012 0.00000 -0.02370 -0.02372 -1.12252 D8 0.94799 -0.00012 0.00000 -0.03083 -0.03082 0.91717 D9 3.05390 0.00022 0.00000 -0.01902 -0.01905 3.03485 D10 1.26375 -0.00033 0.00000 0.00168 0.00164 1.26539 D11 -1.01491 0.00000 0.00000 -0.00103 -0.00107 -1.01598 D12 -2.99780 0.00001 0.00000 -0.00817 -0.00814 -3.00594 D13 -0.85539 -0.00044 0.00000 0.00082 0.00083 -0.85455 D14 -3.13404 -0.00011 0.00000 -0.00189 -0.00188 -3.13592 D15 1.16625 -0.00009 0.00000 -0.00903 -0.00895 1.15729 D16 -2.96697 -0.00060 0.00000 -0.00285 -0.00286 -2.96982 D17 1.03756 -0.00027 0.00000 -0.00556 -0.00557 1.03199 D18 -0.94533 -0.00026 0.00000 -0.01270 -0.01264 -0.95797 D19 -0.98931 0.00053 0.00000 0.02678 0.02677 -0.96254 D20 -3.12347 0.00022 0.00000 0.02065 0.02064 -3.10283 D21 1.10594 0.00031 0.00000 0.02490 0.02487 1.13081 D22 -3.12703 0.00038 0.00000 0.03119 0.03120 -3.09583 D23 1.02200 0.00007 0.00000 0.02507 0.02507 1.04707 D24 -1.03178 0.00017 0.00000 0.02931 0.02930 -1.00248 D25 1.11026 0.00016 0.00000 0.03186 0.03186 1.14212 D26 -1.02390 -0.00016 0.00000 0.02574 0.02574 -0.99816 D27 -3.07768 -0.00006 0.00000 0.02998 0.02997 -3.04771 D28 0.86036 -0.00023 0.00000 -0.01135 -0.01138 0.84898 D29 2.93488 -0.00027 0.00000 -0.00979 -0.00982 2.92506 D30 -1.28103 -0.00021 0.00000 -0.00920 -0.00923 -1.29026 D31 3.00964 0.00006 0.00000 -0.00542 -0.00544 3.00420 D32 -1.19904 0.00002 0.00000 -0.00387 -0.00388 -1.20291 D33 0.86825 0.00008 0.00000 -0.00327 -0.00329 0.86496 D34 -1.24475 -0.00004 0.00000 -0.00901 -0.00901 -1.25377 D35 0.82976 -0.00008 0.00000 -0.00746 -0.00745 0.82231 D36 2.89704 -0.00002 0.00000 -0.00686 -0.00686 2.89018 D37 -0.74754 -0.00016 0.00000 -0.00323 -0.00319 -0.75073 D38 3.05656 -0.00073 0.00000 0.00286 0.00287 3.05944 D39 1.24514 -0.00055 0.00000 -0.00387 -0.00387 1.24127 D40 -2.82551 0.00007 0.00000 -0.00084 -0.00081 -2.82632 D41 0.97860 -0.00050 0.00000 0.00526 0.00525 0.98384 D42 -0.83283 -0.00032 0.00000 -0.00148 -0.00149 -0.83432 D43 1.41976 0.00015 0.00000 0.00428 0.00430 1.42406 D44 -1.05932 -0.00042 0.00000 0.01037 0.01036 -1.04896 D45 -2.87074 -0.00024 0.00000 0.00363 0.00362 -2.86712 D46 -2.88993 0.00004 0.00000 0.05684 0.05681 -2.83312 D47 -0.82428 0.00007 0.00000 0.05432 0.05428 -0.77000 D48 1.28751 0.00005 0.00000 0.06495 0.06493 1.35245 D49 1.22782 -0.00009 0.00000 0.05321 0.05325 1.28107 D50 -2.98971 -0.00006 0.00000 0.05070 0.05072 -2.93899 D51 -0.87792 -0.00008 0.00000 0.06133 0.06137 -0.81655 D52 -0.81479 -0.00005 0.00000 0.05577 0.05577 -0.75903 D53 1.25086 -0.00002 0.00000 0.05326 0.05324 1.30410 D54 -2.92053 -0.00004 0.00000 0.06389 0.06389 -2.85664 D55 0.76508 0.00038 0.00000 0.00917 0.00918 0.77426 D56 3.05235 -0.00029 0.00000 0.00642 0.00639 3.05875 D57 -1.23627 -0.00010 0.00000 0.00111 0.00105 -1.23522 D58 -3.04086 0.00027 0.00000 0.00279 0.00283 -3.03803 D59 -0.75358 -0.00040 0.00000 0.00004 0.00004 -0.75354 D60 1.24098 -0.00021 0.00000 -0.00527 -0.00530 1.23568 D61 -1.17056 0.00042 0.00000 0.00833 0.00837 -1.16219 D62 1.11671 -0.00025 0.00000 0.00557 0.00558 1.12230 D63 3.11128 -0.00006 0.00000 0.00026 0.00024 3.11152 D64 -0.78782 -0.00010 0.00000 0.00815 0.00811 -0.77970 D65 1.29529 -0.00002 0.00000 0.00764 0.00761 1.30290 D66 -2.92051 0.00002 0.00000 0.00492 0.00488 -2.91563 D67 3.01357 -0.00020 0.00000 0.01586 0.01589 3.02946 D68 -1.18650 -0.00012 0.00000 0.01536 0.01539 -1.17111 D69 0.88088 -0.00007 0.00000 0.01263 0.01266 0.89354 D70 1.05457 -0.00006 0.00000 0.01354 0.01354 1.06811 D71 3.13768 0.00002 0.00000 0.01304 0.01304 -3.13246 D72 -1.07812 0.00007 0.00000 0.01031 0.01031 -1.06781 D73 2.67812 -0.00050 0.00000 -0.37389 -0.37327 2.30486 D74 -1.46485 -0.00098 0.00000 -0.37205 -0.37256 -1.83741 D75 0.64316 -0.00059 0.00000 -0.38419 -0.38429 0.25886 D76 2.17515 0.00009 0.00000 0.22036 0.22034 2.39548 D77 -1.98759 -0.00016 0.00000 0.21978 0.21979 -1.76780 D78 0.12641 -0.00040 0.00000 0.21784 0.21784 0.34426 D79 1.07882 -0.00024 0.00000 -0.02256 -0.02254 1.05627 D80 -3.10005 0.00001 0.00000 -0.01865 -0.01865 -3.11870 D81 -0.99176 -0.00001 0.00000 -0.01348 -0.01348 -1.00524 D82 -3.02398 -0.00029 0.00000 -0.02892 -0.02892 -3.05290 D83 -0.91965 -0.00004 0.00000 -0.02501 -0.02503 -0.94468 D84 1.18863 -0.00006 0.00000 -0.01984 -0.01986 1.16877 D85 -1.09958 -0.00022 0.00000 -0.02185 -0.02183 -1.12142 D86 1.00474 0.00003 0.00000 -0.01794 -0.01794 0.98680 D87 3.11302 0.00001 0.00000 -0.01277 -0.01276 3.10026 Item Value Threshold Converged? Maximum Force 0.002551 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.896700 0.001800 NO RMS Displacement 0.183229 0.001200 NO Predicted change in Energy=-8.833254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073701 0.027879 -0.040363 2 1 0 -0.187263 0.060970 1.053336 3 6 0 1.416307 -0.000482 -0.407679 4 1 0 1.924800 -0.821097 0.116129 5 1 0 1.513594 -0.203284 -1.481698 6 6 0 2.091169 1.333582 -0.058077 7 6 0 1.398255 2.552726 -0.702638 8 6 0 -0.114696 2.526053 -0.485084 9 6 0 -0.769360 1.238887 -0.666942 10 1 0 -1.835291 1.283040 -0.412995 11 6 0 -0.872871 3.734952 -0.983455 12 1 0 -0.375471 4.670470 -0.714027 13 1 0 -0.929444 3.677529 -2.079104 14 1 0 -1.894800 3.750763 -0.596834 15 1 0 1.795246 3.458911 -0.231438 16 6 0 1.681646 2.655781 -2.227150 17 1 0 1.456239 3.663048 -2.595401 18 1 0 2.746212 2.468066 -2.413151 19 1 0 1.076361 1.945176 -2.802517 20 1 0 3.147152 1.321972 -0.358866 21 1 0 2.066253 1.468334 1.029656 22 1 0 -0.564333 -0.888402 -0.394668 23 1 0 -0.727853 1.034709 -1.853252 24 8 0 -0.652575 0.594735 -3.319883 25 6 0 -1.899540 0.786715 -3.857985 26 1 0 -1.863419 1.238890 -4.881714 27 6 0 -2.710302 -0.521242 -3.966946 28 1 0 -2.851357 -0.957261 -2.968502 29 1 0 -3.701749 -0.369524 -4.420018 30 1 0 -2.164030 -1.257398 -4.571839 31 1 0 -2.529306 1.503637 -3.269740 32 35 0 -0.234332 3.015217 1.884473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100077 0.000000 3 C 1.534878 2.170202 0.000000 4 H 2.176984 2.473300 1.098338 0.000000 5 H 2.156476 3.064171 1.097320 1.761770 0.000000 6 C 2.528208 2.836554 1.535379 2.168102 2.173073 7 C 2.996684 3.436010 2.570253 3.511454 2.866327 8 C 2.537780 2.906654 2.955223 3.965402 3.330743 9 C 1.530713 2.164644 2.525945 3.480694 2.820561 10 H 2.194876 2.521820 3.495761 4.341157 3.816584 11 C 3.907746 4.256374 4.418747 5.458354 4.631756 12 H 4.700908 4.940292 5.012197 6.011465 5.283121 13 H 4.267166 4.841747 4.671615 5.762239 4.624505 14 H 4.181617 4.387860 5.007100 5.999964 5.294773 15 H 3.911707 4.138477 3.484545 4.296051 3.879968 16 C 3.843064 4.581206 3.230575 4.199852 2.959424 17 H 4.699296 5.384176 4.267222 5.261131 4.023947 18 H 4.420016 5.139642 3.447361 4.229724 3.085946 19 H 3.553613 4.473766 3.104255 4.109818 2.559613 20 H 3.485687 3.834419 2.178782 2.512471 2.501133 21 H 2.792715 2.656986 2.155408 2.469015 3.067024 22 H 1.098100 1.772062 2.170600 2.541894 2.443113 23 H 2.174439 3.112661 2.785449 3.789333 2.587424 24 O 3.378116 4.430176 3.621532 4.522568 2.950940 25 C 4.299274 5.251635 4.849654 5.744930 4.275082 26 H 5.301728 6.278680 5.684157 6.600954 5.004418 27 C 4.761433 5.648710 5.474347 6.184301 4.911095 28 H 4.154500 4.930453 5.068155 5.687281 4.672458 29 H 5.701056 6.518784 6.513798 7.241451 5.988420 30 H 5.153221 6.106414 5.633727 6.235858 4.917829 31 H 4.317028 5.124007 5.101141 6.058676 4.738746 32 Br 3.557384 3.069297 4.131950 4.744069 4.974445 6 7 8 9 10 6 C 0.000000 7 C 1.543341 0.000000 8 C 2.543652 1.528745 0.000000 9 C 2.926143 2.534956 1.455491 0.000000 10 H 3.942792 3.485945 2.123847 1.096653 0.000000 11 C 3.925358 2.575758 1.511502 2.518181 2.695097 12 H 4.201120 2.762439 2.172313 3.454436 3.700862 13 H 4.324668 2.928827 2.128523 2.822553 3.054514 14 H 4.692651 3.505809 2.163602 2.753371 2.475277 15 H 2.152823 1.095811 2.140663 3.419850 4.236529 16 C 2.573091 1.554049 2.505686 3.232532 4.188605 17 H 3.502509 2.195161 2.866013 3.814289 4.611020 18 H 2.694904 2.179452 3.450449 4.113317 5.137614 19 H 2.989287 2.209575 2.669555 2.909675 3.824390 20 H 1.098047 2.166004 3.479280 3.929488 4.982888 21 H 1.096331 2.150109 2.858277 3.312369 4.163847 22 H 3.478822 3.973407 3.445120 2.154421 2.516115 23 H 3.355423 2.854580 2.114699 1.204468 1.833692 24 O 4.325900 3.858705 3.472087 2.732520 3.212877 25 C 5.537520 4.893922 4.193737 3.415337 3.481153 26 H 6.238206 5.461627 4.903588 4.354454 4.469026 27 C 6.463262 6.081548 5.305331 4.213708 4.080643 28 H 6.176334 5.959308 5.078401 3.801968 3.547106 29 H 7.448826 6.954747 6.060943 5.027075 4.719203 30 H 6.722644 6.494431 5.934293 4.839914 4.884453 31 H 5.629609 4.807945 3.824916 3.153104 2.948104 32 Br 3.465451 3.093926 2.422477 3.154571 3.292699 11 12 13 14 15 11 C 0.000000 12 H 1.093249 0.000000 13 H 1.098610 1.776585 0.000000 14 H 1.092733 1.779875 1.770423 0.000000 15 H 2.785781 2.532347 3.299334 3.719561 0.000000 16 C 3.039233 3.252728 2.807789 4.080181 2.154249 17 H 2.833424 2.812406 2.440954 3.902745 2.396857 18 H 4.092284 4.181209 3.883920 5.146193 2.577980 19 H 3.211197 3.727845 2.747295 4.117399 3.068979 20 H 4.730028 4.873135 5.012634 5.601511 2.531875 21 H 4.222395 4.388180 4.849653 4.852308 2.371961 22 H 4.670896 5.571241 4.880406 4.830411 4.949080 23 H 2.840579 3.826325 2.660103 3.212055 3.856561 24 O 3.920253 4.845502 3.334638 4.349555 4.871738 25 C 4.243710 5.224061 3.530200 4.406894 5.826142 26 H 4.733702 5.599942 3.830652 4.966959 6.319762 27 C 5.512944 6.556431 4.936099 5.502065 7.077824 28 H 5.465499 6.548590 5.095690 5.357733 6.970295 29 H 6.054688 7.085199 5.435457 5.904115 7.900512 30 H 6.282288 7.295292 5.664930 6.399596 7.533825 31 H 3.598561 4.604292 2.950081 3.549169 5.635258 32 Br 3.025023 3.084151 4.078208 3.074909 2.965321 16 17 18 19 20 16 C 0.000000 17 H 1.095904 0.000000 18 H 1.096875 1.767831 0.000000 19 H 1.096529 1.771521 1.792602 0.000000 20 H 2.723460 3.652658 2.386288 3.263125 0.000000 21 H 3.487798 4.281346 3.648935 3.986579 1.765717 22 H 4.578607 5.444413 5.128339 4.064330 4.319972 23 H 2.928030 3.497028 3.799622 2.232766 4.163096 24 O 3.300086 3.792956 3.985385 2.254015 4.871798 25 C 4.356366 4.596593 5.147573 3.363337 6.164368 26 H 4.649922 4.703605 5.371534 3.669361 6.750473 27 C 5.692940 6.062134 6.412783 4.666683 7.122179 28 H 5.843953 6.327862 6.585899 4.886580 6.927280 29 H 6.553021 6.796742 7.325001 5.550179 8.140121 30 H 5.966553 6.420548 6.530658 4.887445 7.253340 31 H 4.488490 4.582832 5.430926 3.662525 6.381878 32 Br 4.550341 4.831872 5.258572 4.983049 4.397053 21 22 23 24 25 21 H 0.000000 22 H 3.808266 0.000000 23 H 4.038096 2.419207 0.000000 24 O 5.203239 3.280909 1.533053 0.000000 25 C 6.330968 4.072267 2.335232 1.371617 0.000000 26 H 7.102061 5.132892 3.240800 2.078556 1.119727 27 C 7.193047 4.183439 3.289193 2.428648 1.542711 28 H 6.786138 3.443812 3.117851 2.714185 2.176830 29 H 8.145338 5.129918 4.171837 3.381946 2.213759 30 H 7.530050 4.488200 3.834980 2.698571 2.181270 31 H 6.293268 4.224809 2.339138 2.085842 1.120988 32 Br 2.901077 4.532288 4.258704 5.754909 6.380828 26 27 28 29 30 26 H 0.000000 27 C 2.156867 0.000000 28 H 3.075627 1.098590 0.000000 29 H 2.485884 1.100573 1.781994 0.000000 30 H 2.533347 1.098288 1.770081 1.782120 0.000000 31 H 1.764074 2.149184 2.500097 2.491284 3.074444 32 Br 7.182656 7.271593 6.795644 7.951482 7.978906 31 32 31 H 0.000000 32 Br 5.841035 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288263 0.534322 -1.776064 2 1 0 0.623557 0.250407 -2.322092 3 6 0 -0.184615 1.994621 -1.314941 4 1 0 0.045096 2.650027 -2.165836 5 1 0 -1.159218 2.313916 -0.924671 6 6 0 0.894946 2.151575 -0.234524 7 6 0 0.685272 1.216001 0.974873 8 6 0 0.423428 -0.225505 0.538344 9 6 0 -0.487025 -0.403998 -0.583114 10 1 0 -0.558153 -1.454867 -0.888503 11 6 0 0.314764 -1.241289 1.652353 12 1 0 1.099389 -1.112319 2.402635 13 1 0 -0.658365 -1.108698 2.144677 14 1 0 0.356593 -2.262273 1.265175 15 1 0 1.599639 1.229388 1.578658 16 6 0 -0.483964 1.681750 1.886483 17 1 0 -0.417712 1.208668 2.872794 18 1 0 -0.418764 2.766322 2.036768 19 1 0 -1.460548 1.427438 1.457549 20 1 0 0.937738 3.190003 0.119799 21 1 0 1.872011 1.919453 -0.674300 22 1 0 -1.134622 0.418581 -2.466067 23 1 0 -1.573746 -0.119340 -0.148660 24 8 0 -2.993066 0.314283 0.235723 25 6 0 -3.724481 -0.831785 0.417087 26 1 0 -4.385097 -0.784414 1.319933 27 6 0 -4.627009 -1.161013 -0.789978 28 1 0 -4.010941 -1.307882 -1.687635 29 1 0 -5.230410 -2.068091 -0.633842 30 1 0 -5.308834 -0.324448 -0.993719 31 1 0 -3.089301 -1.737909 0.596252 32 35 0 2.619369 -0.854180 -0.268509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9311023 0.3440327 0.3229565 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1078.6560528271 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998997 0.043598 -0.007425 -0.007024 Ang= 5.13 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= 14692107. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 171. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 2189 984. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 171. Iteration 1 A^-1*A deviation from orthogonality is 3.76D-15 for 1401 906. Error on total polarization charges = 0.01155 SCF Done: E(RB3LYP) = -3040.12930879 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19762055D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262588. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.41D+02 1.48D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.34D+01 1.24D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.78D-01 1.22D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.71D-03 6.42D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.59D-06 2.87D-04. 53 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.72D-09 5.10D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.76D-12 1.10D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.29D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 538 with 99 vectors. Isotropic polarizability for W= 0.000000 204.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.000078960 0.000081318 -0.000004029 2 1 0.000013539 0.000018084 -0.000069083 3 6 0.000094726 0.000044532 -0.000030542 4 1 0.000015799 0.000040786 0.000081396 5 1 -0.000262085 0.000295340 -0.000357479 6 6 0.000077937 0.000000108 -0.000053565 7 6 -0.000038878 -0.000055389 0.000106290 8 6 0.000065321 -0.000163063 0.000021432 9 6 -0.000047105 -0.000395076 0.000380597 10 1 0.000050211 0.000184849 -0.000070500 11 6 0.000008019 0.000221050 0.000024155 12 1 -0.000006824 0.000067932 0.000057748 13 1 0.000032615 0.000278077 0.000146907 14 1 -0.000055567 -0.000046348 0.000066953 15 1 -0.000102154 0.000063423 0.000007402 16 6 0.000054164 0.000096244 0.000007799 17 1 0.000100248 0.000066302 0.000031567 18 1 -0.000074703 -0.000092212 -0.000042310 19 1 0.000989690 0.000080927 -0.000150202 20 1 0.000006446 0.000047619 -0.000035618 21 1 0.000079522 -0.000011357 0.000087347 22 1 -0.000031659 0.000248522 0.000576734 23 1 -0.000121213 -0.000122621 -0.000061926 24 8 0.000836834 -0.000016733 0.000018830 25 6 -0.000447132 -0.000573408 0.000157472 26 1 0.000022707 -0.000183044 -0.000088348 27 6 -0.000817009 -0.000030073 -0.000256683 28 1 -0.000285303 -0.000105193 -0.000240887 29 1 0.000035508 -0.000034864 0.000048468 30 1 0.000014173 0.000205180 -0.000067238 31 1 -0.000088955 -0.000103808 -0.000265885 32 35 -0.000039913 -0.000107103 -0.000026802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000989690 RMS 0.000222195 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002133885 RMS 0.000439041 Search for a saddle point. Step number 42 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.01790 -0.00115 0.00048 0.00265 0.00293 Eigenvalues --- 0.00350 0.00485 0.00558 0.01053 0.01368 Eigenvalues --- 0.01724 0.02092 0.03001 0.03373 0.03633 Eigenvalues --- 0.03973 0.04021 0.04080 0.04222 0.04352 Eigenvalues --- 0.04499 0.04503 0.04596 0.04637 0.04759 Eigenvalues --- 0.04874 0.05116 0.05319 0.05370 0.05655 Eigenvalues --- 0.05833 0.05953 0.06265 0.06386 0.06588 Eigenvalues --- 0.07007 0.07235 0.07292 0.07798 0.08129 Eigenvalues --- 0.08705 0.09300 0.10292 0.10554 0.11984 Eigenvalues --- 0.12125 0.12259 0.12505 0.12722 0.12949 Eigenvalues --- 0.14319 0.14703 0.15202 0.16295 0.16370 Eigenvalues --- 0.17473 0.17851 0.18917 0.20378 0.23371 Eigenvalues --- 0.23523 0.24346 0.25358 0.25755 0.25892 Eigenvalues --- 0.26732 0.27469 0.27670 0.28134 0.30096 Eigenvalues --- 0.30516 0.32396 0.32768 0.32939 0.32956 Eigenvalues --- 0.33053 0.33272 0.33300 0.33389 0.33454 Eigenvalues --- 0.33534 0.33582 0.33775 0.33905 0.33920 Eigenvalues --- 0.34267 0.34484 0.35034 0.35362 0.42122 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 -0.65260 0.57919 0.25008 -0.12355 0.11974 D55 D41 D38 D13 D64 1 -0.09608 -0.07497 -0.07328 0.07285 0.07205 RFO step: Lambda0=1.668277241D-06 Lambda=-1.18143842D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15749077 RMS(Int)= 0.03051379 Iteration 2 RMS(Cart)= 0.09631003 RMS(Int)= 0.00670624 Iteration 3 RMS(Cart)= 0.01298666 RMS(Int)= 0.00008394 Iteration 4 RMS(Cart)= 0.00017919 RMS(Int)= 0.00002460 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07884 -0.00008 0.00000 -0.00020 -0.00020 2.07865 R2 2.90050 0.00037 0.00000 -0.00047 -0.00051 2.89999 R3 2.89263 -0.00020 0.00000 0.00046 0.00046 2.89309 R4 2.07511 -0.00037 0.00000 -0.00149 -0.00149 2.07362 R5 2.07556 0.00001 0.00000 -0.00005 -0.00005 2.07551 R6 2.07363 0.00028 0.00000 0.00013 0.00013 2.07377 R7 2.90145 0.00009 0.00000 -0.00048 -0.00046 2.90098 R8 2.91649 -0.00035 0.00000 -0.00030 -0.00030 2.91619 R9 2.07501 0.00002 0.00000 -0.00005 -0.00005 2.07496 R10 2.07177 0.00008 0.00000 0.00022 0.00022 2.07198 R11 2.88891 0.00061 0.00000 0.00111 0.00113 2.89004 R12 2.07078 0.00002 0.00000 0.00006 0.00006 2.07085 R13 2.93673 0.00034 0.00000 0.00081 0.00081 2.93754 R14 2.75048 0.00083 0.00000 0.00378 0.00377 2.75425 R15 2.85633 0.00031 0.00000 -0.00016 -0.00016 2.85616 R16 4.57782 -0.00004 0.00000 -0.00097 -0.00097 4.57685 R17 2.07237 -0.00006 0.00000 -0.00045 -0.00045 2.07192 R18 2.27611 0.00091 0.00000 -0.00310 -0.00310 2.27302 R19 2.06594 0.00006 0.00000 -0.00015 -0.00015 2.06579 R20 2.07607 -0.00017 0.00000 0.00056 0.00056 2.07664 R21 2.06497 0.00009 0.00000 0.00013 0.00013 2.06510 R22 2.07096 0.00004 0.00000 -0.00039 -0.00039 2.07056 R23 2.07279 -0.00006 0.00000 -0.00036 -0.00036 2.07243 R24 2.07214 -0.00053 0.00000 -0.00146 -0.00146 2.07067 R25 2.89705 0.00089 0.00000 0.00243 0.00243 2.89948 R26 2.59198 0.00158 0.00000 0.00152 0.00152 2.59350 R27 2.11598 0.00001 0.00000 0.00341 0.00341 2.11939 R28 2.91530 0.00054 0.00000 0.00063 0.00063 2.91594 R29 2.11836 -0.00015 0.00000 -0.00092 -0.00092 2.11745 R30 2.07603 -0.00015 0.00000 -0.00072 -0.00072 2.07531 R31 2.07978 -0.00006 0.00000 -0.00047 -0.00047 2.07931 R32 2.07546 -0.00009 0.00000 -0.00031 -0.00031 2.07515 A1 1.91633 -0.00033 0.00000 0.00042 0.00041 1.91674 A2 1.91373 0.00022 0.00000 -0.00052 -0.00049 1.91324 A3 1.87524 -0.00010 0.00000 -0.00089 -0.00090 1.87434 A4 1.93675 0.00019 0.00000 -0.00330 -0.00337 1.93338 A5 1.91889 0.00032 0.00000 0.00267 0.00272 1.92161 A6 1.90183 -0.00031 0.00000 0.00172 0.00173 1.90355 A7 1.92741 -0.00002 0.00000 0.00176 0.00180 1.92922 A8 1.90045 0.00009 0.00000 -0.00385 -0.00385 1.89660 A9 1.93494 -0.00025 0.00000 -0.00219 -0.00226 1.93268 A10 1.86257 0.00010 0.00000 0.00448 0.00447 1.86704 A11 1.91463 -0.00024 0.00000 0.00025 0.00026 1.91488 A12 1.92248 0.00034 0.00000 -0.00024 -0.00022 1.92226 A13 1.97570 0.00031 0.00000 -0.00396 -0.00399 1.97171 A14 1.92959 0.00033 0.00000 0.00145 0.00144 1.93103 A15 1.89940 -0.00049 0.00000 0.00094 0.00097 1.90037 A16 1.90257 -0.00038 0.00000 -0.00084 -0.00081 1.90175 A17 1.88291 0.00017 0.00000 0.00298 0.00297 1.88588 A18 1.87019 0.00003 0.00000 -0.00035 -0.00035 1.86984 A19 1.95101 -0.00039 0.00000 0.00258 0.00258 1.95359 A20 1.88704 0.00034 0.00000 0.00199 0.00200 1.88905 A21 1.96082 -0.00055 0.00000 -0.00571 -0.00574 1.95509 A22 1.88786 -0.00023 0.00000 -0.00182 -0.00182 1.88603 A23 1.89783 0.00123 0.00000 0.00506 0.00509 1.90292 A24 1.87646 -0.00040 0.00000 -0.00226 -0.00226 1.87420 A25 2.02951 0.00050 0.00000 0.00234 0.00227 2.03178 A26 2.02144 -0.00039 0.00000 -0.00338 -0.00345 2.01799 A27 1.75641 -0.00007 0.00000 0.00176 0.00176 1.75818 A28 2.02694 0.00017 0.00000 0.01020 0.01023 2.03717 A29 1.85311 -0.00039 0.00000 -0.00966 -0.00963 1.84348 A30 1.70746 -0.00001 0.00000 -0.00631 -0.00629 1.70118 A31 2.03095 -0.00065 0.00000 -0.00907 -0.00910 2.02185 A32 1.95930 0.00053 0.00000 0.00102 0.00098 1.96027 A33 1.82698 -0.00059 0.00000 -0.00119 -0.00111 1.82587 A34 1.95266 -0.00025 0.00000 -0.00375 -0.00380 1.94886 A35 1.83120 0.00147 0.00000 0.01429 0.01428 1.84548 A36 1.84252 -0.00044 0.00000 0.00119 0.00118 1.84371 A37 1.95512 -0.00004 0.00000 -0.00320 -0.00320 1.95192 A38 1.88900 0.00037 0.00000 0.00941 0.00940 1.89839 A39 1.94337 -0.00016 0.00000 0.00007 0.00005 1.94342 A40 1.89014 -0.00015 0.00000 -0.00867 -0.00865 1.88148 A41 1.90278 0.00002 0.00000 -0.00047 -0.00047 1.90231 A42 1.88121 -0.00003 0.00000 0.00289 0.00286 1.88407 A43 1.93166 -0.00011 0.00000 0.00237 0.00235 1.93401 A44 1.90921 -0.00019 0.00000 -0.00308 -0.00308 1.90613 A45 1.95100 0.00086 0.00000 0.00506 0.00505 1.95605 A46 1.87542 0.00001 0.00000 -0.00045 -0.00045 1.87497 A47 1.88155 -0.00008 0.00000 0.00172 0.00170 1.88325 A48 1.91331 -0.00052 0.00000 -0.00583 -0.00582 1.90749 A49 1.86555 0.00159 0.00000 0.04936 0.04936 1.91491 A50 1.96695 -0.00068 0.00000 0.00868 0.00871 1.97566 A51 1.96798 0.00213 0.00000 0.00709 0.00709 1.97507 A52 1.97620 -0.00041 0.00000 -0.00207 -0.00208 1.97412 A53 1.87000 -0.00092 0.00000 -0.01395 -0.01396 1.85604 A54 1.81277 0.00021 0.00000 -0.00276 -0.00278 1.80999 A55 1.85880 -0.00052 0.00000 0.00130 0.00128 1.86009 A56 1.91748 0.00054 0.00000 0.00888 0.00889 1.92638 A57 1.96669 -0.00004 0.00000 -0.00596 -0.00598 1.96071 A58 1.92387 -0.00031 0.00000 -0.00694 -0.00696 1.91691 A59 1.88935 -0.00025 0.00000 0.00053 0.00055 1.88989 A60 1.87380 -0.00000 0.00000 0.00520 0.00521 1.87902 A61 1.88992 0.00006 0.00000 -0.00119 -0.00125 1.88867 A62 3.06863 -0.00022 0.00000 -0.01883 -0.01880 3.04983 A63 3.04406 -0.00137 0.00000 -0.00447 -0.00446 3.03961 D1 0.93704 -0.00005 0.00000 0.02420 0.02421 0.96125 D2 2.97673 0.00011 0.00000 0.02836 0.02838 3.00511 D3 -1.18878 0.00043 0.00000 0.02417 0.02419 -1.16459 D4 3.05547 0.00012 0.00000 0.02166 0.02166 3.07713 D5 -1.18803 0.00029 0.00000 0.02582 0.02583 -1.16220 D6 0.92965 0.00060 0.00000 0.02162 0.02164 0.95128 D7 -1.12252 0.00007 0.00000 0.02343 0.02343 -1.09909 D8 0.91717 0.00023 0.00000 0.02759 0.02759 0.94476 D9 3.03485 0.00055 0.00000 0.02339 0.02340 3.05825 D10 1.26539 -0.00038 0.00000 -0.01925 -0.01925 1.24615 D11 -1.01598 0.00009 0.00000 -0.00597 -0.00596 -1.02194 D12 -3.00594 0.00070 0.00000 -0.00718 -0.00719 -3.01313 D13 -0.85455 -0.00023 0.00000 -0.01727 -0.01724 -0.87179 D14 -3.13592 0.00023 0.00000 -0.00399 -0.00395 -3.13987 D15 1.15729 0.00084 0.00000 -0.00520 -0.00517 1.15212 D16 -2.96982 -0.00055 0.00000 -0.01963 -0.01961 -2.98943 D17 1.03199 -0.00008 0.00000 -0.00635 -0.00633 1.02567 D18 -0.95797 0.00052 0.00000 -0.00756 -0.00755 -0.96552 D19 -0.96254 -0.00037 0.00000 -0.00685 -0.00682 -0.96936 D20 -3.10283 -0.00035 0.00000 -0.00399 -0.00397 -3.10679 D21 1.13081 -0.00029 0.00000 -0.00497 -0.00495 1.12586 D22 -3.09583 -0.00002 0.00000 -0.00778 -0.00776 -3.10359 D23 1.04707 0.00001 0.00000 -0.00492 -0.00491 1.04216 D24 -1.00248 0.00007 0.00000 -0.00591 -0.00590 -1.00838 D25 1.14212 -0.00020 0.00000 -0.01325 -0.01324 1.12888 D26 -0.99816 -0.00018 0.00000 -0.01039 -0.01039 -1.00855 D27 -3.04771 -0.00012 0.00000 -0.01137 -0.01138 -3.05909 D28 0.84898 -0.00014 0.00000 -0.00634 -0.00633 0.84265 D29 2.92506 -0.00044 0.00000 -0.00577 -0.00576 2.91930 D30 -1.29026 -0.00105 0.00000 -0.01068 -0.01067 -1.30093 D31 3.00420 0.00023 0.00000 -0.00785 -0.00785 2.99635 D32 -1.20291 -0.00007 0.00000 -0.00728 -0.00727 -1.21018 D33 0.86496 -0.00068 0.00000 -0.01219 -0.01218 0.85278 D34 -1.25377 0.00016 0.00000 -0.00710 -0.00709 -1.26085 D35 0.82231 -0.00014 0.00000 -0.00653 -0.00651 0.81580 D36 2.89018 -0.00075 0.00000 -0.01143 -0.01142 2.87876 D37 -0.75073 0.00027 0.00000 0.00451 0.00452 -0.74621 D38 3.05944 -0.00019 0.00000 -0.01232 -0.01229 3.04715 D39 1.24127 -0.00002 0.00000 -0.00492 -0.00491 1.23636 D40 -2.82632 0.00023 0.00000 0.00168 0.00169 -2.82463 D41 0.98384 -0.00023 0.00000 -0.01515 -0.01512 0.96872 D42 -0.83432 -0.00006 0.00000 -0.00775 -0.00775 -0.84207 D43 1.42406 0.00018 0.00000 0.00263 0.00264 1.42670 D44 -1.04896 -0.00029 0.00000 -0.01420 -0.01417 -1.06313 D45 -2.86712 -0.00012 0.00000 -0.00681 -0.00680 -2.87392 D46 -2.83312 0.00016 0.00000 -0.01963 -0.01964 -2.85276 D47 -0.77000 -0.00002 0.00000 -0.02067 -0.02068 -0.79068 D48 1.35245 -0.00023 0.00000 -0.02681 -0.02682 1.32562 D49 1.28107 0.00015 0.00000 -0.02268 -0.02267 1.25840 D50 -2.93899 -0.00003 0.00000 -0.02372 -0.02372 -2.96270 D51 -0.81655 -0.00024 0.00000 -0.02986 -0.02986 -0.84641 D52 -0.75903 -0.00001 0.00000 -0.02198 -0.02197 -0.78099 D53 1.30410 -0.00019 0.00000 -0.02302 -0.02301 1.28109 D54 -2.85664 -0.00040 0.00000 -0.02916 -0.02915 -2.88580 D55 0.77426 -0.00009 0.00000 0.00458 0.00455 0.77882 D56 3.05875 -0.00019 0.00000 -0.00639 -0.00637 3.05237 D57 -1.23522 -0.00001 0.00000 0.00122 0.00121 -1.23401 D58 -3.03803 0.00015 0.00000 0.01622 0.01624 -3.02178 D59 -0.75354 0.00006 0.00000 0.00525 0.00531 -0.74823 D60 1.23568 0.00024 0.00000 0.01286 0.01289 1.24858 D61 -1.16219 -0.00001 0.00000 0.00744 0.00743 -1.15476 D62 1.12230 -0.00011 0.00000 -0.00353 -0.00350 1.11880 D63 3.11152 0.00007 0.00000 0.00408 0.00408 3.11560 D64 -0.77970 0.00017 0.00000 -0.03255 -0.03256 -0.81227 D65 1.30290 0.00020 0.00000 -0.03910 -0.03913 1.26378 D66 -2.91563 0.00029 0.00000 -0.02969 -0.02969 -2.94532 D67 3.02946 -0.00042 0.00000 -0.04631 -0.04632 2.98315 D68 -1.17111 -0.00040 0.00000 -0.05287 -0.05288 -1.22399 D69 0.89354 -0.00031 0.00000 -0.04345 -0.04345 0.85009 D70 1.06811 -0.00003 0.00000 -0.03490 -0.03488 1.03323 D71 -3.13246 -0.00000 0.00000 -0.04145 -0.04145 3.10927 D72 -1.06781 0.00009 0.00000 -0.03204 -0.03202 -1.09983 D73 2.30486 0.00018 0.00000 -0.17726 -0.17722 2.12764 D74 -1.83741 -0.00016 0.00000 -0.18632 -0.18646 -2.02386 D75 0.25886 0.00032 0.00000 -0.17693 -0.17684 0.08203 D76 2.39548 -0.00033 0.00000 -0.40037 -0.40039 1.99510 D77 -1.76780 -0.00046 0.00000 -0.40696 -0.40694 -2.17474 D78 0.34426 0.00015 0.00000 -0.40145 -0.40145 -0.05719 D79 1.05627 0.00024 0.00000 -0.00515 -0.00513 1.05114 D80 -3.11870 0.00027 0.00000 -0.00222 -0.00223 -3.12093 D81 -1.00524 0.00010 0.00000 -0.01274 -0.01271 -1.01795 D82 -3.05290 0.00013 0.00000 0.00052 0.00050 -3.05240 D83 -0.94468 0.00016 0.00000 0.00344 0.00340 -0.94128 D84 1.16877 -0.00001 0.00000 -0.00708 -0.00708 1.16169 D85 -1.12142 -0.00026 0.00000 -0.00808 -0.00808 -1.12949 D86 0.98680 -0.00023 0.00000 -0.00516 -0.00517 0.98162 D87 3.10026 -0.00040 0.00000 -0.01568 -0.01566 3.08460 Item Value Threshold Converged? Maximum Force 0.002134 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 1.016366 0.001800 NO RMS Displacement 0.236199 0.001200 NO Predicted change in Energy=-6.975185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158233 0.137666 0.040575 2 1 0 -0.215381 0.207535 1.136838 3 6 0 1.306745 0.004809 -0.396706 4 1 0 1.783511 -0.846729 0.107142 5 1 0 1.334280 -0.203834 -1.473728 6 6 0 2.085023 1.291412 -0.087556 7 6 0 1.446721 2.547402 -0.717215 8 6 0 -0.056742 2.620728 -0.446817 9 6 0 -0.802275 1.376310 -0.587754 10 1 0 -1.850653 1.496695 -0.290204 11 6 0 -0.744549 3.881956 -0.916505 12 1 0 -0.188226 4.778774 -0.631472 13 1 0 -0.809928 3.861593 -2.013278 14 1 0 -1.760370 3.952477 -0.519829 15 1 0 1.915814 3.431172 -0.270251 16 6 0 1.689891 2.618125 -2.250925 17 1 0 1.497491 3.628216 -2.629407 18 1 0 2.740316 2.383196 -2.460998 19 1 0 1.046323 1.923549 -2.802342 20 1 0 3.123917 1.207797 -0.433044 21 1 0 2.116504 1.434673 0.999036 22 1 0 -0.724105 -0.752709 -0.261272 23 1 0 -0.824943 1.141345 -1.767193 24 8 0 -0.819040 0.641390 -3.217780 25 6 0 -2.097047 0.656145 -3.717802 26 1 0 -2.236438 1.392343 -4.552319 27 6 0 -2.549965 -0.713073 -4.266527 28 1 0 -2.526522 -1.470310 -3.471480 29 1 0 -3.568065 -0.680876 -4.682644 30 1 0 -1.865229 -1.041527 -5.059704 31 1 0 -2.862200 0.965800 -2.960052 32 35 0 -0.065088 3.121302 1.922838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099973 0.000000 3 C 1.534610 2.170190 0.000000 4 H 2.178035 2.483408 1.098310 0.000000 5 H 2.153446 3.063614 1.097390 1.764730 0.000000 6 C 2.525816 2.822373 1.535134 2.168055 2.172752 7 C 2.992816 3.416881 2.566534 3.509005 2.855565 8 C 2.532479 2.890784 2.950363 3.964425 3.311743 9 C 1.530956 2.164417 2.522990 3.480096 2.801191 10 H 2.195600 2.524381 3.493741 4.342426 3.799516 11 C 3.908897 4.242359 4.417042 5.458882 4.617976 12 H 4.689609 4.901417 5.008073 6.006628 5.277670 13 H 4.302400 4.860952 4.687045 5.778443 4.627790 14 H 4.175365 4.376771 5.000643 5.998713 5.268937 15 H 3.904544 4.112631 3.482373 4.296553 3.872959 16 C 3.849574 4.573615 3.227127 4.192191 2.948551 17 H 4.696186 5.368388 4.260330 5.253155 4.005851 18 H 4.438678 5.139462 3.460224 4.235945 3.105538 19 H 3.566863 4.478140 3.088116 4.084480 2.524656 20 H 3.484538 3.823083 2.179590 2.511885 2.505698 21 H 2.788423 2.638663 2.155995 2.472075 3.067758 22 H 1.097310 1.770757 2.171757 2.536278 2.451175 23 H 2.172533 3.110782 2.777416 3.777512 2.560834 24 O 3.362631 4.417617 3.589242 4.476927 2.897052 25 C 4.260659 5.225844 4.799971 5.652217 4.189205 26 H 5.194981 6.152638 5.634582 6.548588 4.977503 27 C 4.999527 5.957697 5.510452 6.158397 4.811071 28 H 4.530884 5.421543 5.130706 5.636645 4.527777 29 H 5.882666 6.774668 6.527112 7.183934 5.878579 30 H 5.506104 6.532939 5.735834 6.328314 4.878300 31 H 4.123227 4.936104 4.987419 5.854534 4.603004 32 Br 3.528977 3.021659 4.120042 4.739129 4.954939 6 7 8 9 10 6 C 0.000000 7 C 1.543182 0.000000 8 C 2.546235 1.529344 0.000000 9 C 2.931535 2.538936 1.457484 0.000000 10 H 3.946233 3.486975 2.122756 1.096415 0.000000 11 C 3.924863 2.573405 1.511416 2.527780 2.702811 12 H 4.198238 2.767567 2.169919 3.457706 3.694885 13 H 4.323769 2.915363 2.135610 2.865102 3.105613 14 H 4.696294 3.506940 2.163616 2.749399 2.468146 15 H 2.154201 1.095845 2.139853 3.422174 4.234250 16 C 2.568359 1.554478 2.511084 3.243322 4.199701 17 H 3.502407 2.197092 2.862581 3.811607 4.607094 18 H 2.693442 2.177414 3.454979 4.131926 5.155117 19 H 2.974652 2.212976 2.692825 2.936185 3.858174 20 H 1.098023 2.165244 3.480396 3.932850 4.984999 21 H 1.096447 2.152276 2.867092 3.322737 4.171849 22 H 3.478478 3.976317 3.443817 2.155324 2.515902 23 H 3.363273 2.870524 2.126523 1.202830 1.832990 24 O 4.319076 3.875485 3.489572 2.730829 3.219701 25 C 5.574223 5.013847 4.326866 3.462986 3.537747 26 H 6.214445 5.441309 4.807822 4.216024 4.280811 27 C 6.554760 6.261135 5.649829 4.577479 4.602527 28 H 6.351724 6.286067 5.655527 4.403651 4.402321 29 H 7.547328 7.162016 6.416557 5.352544 5.194693 30 H 6.765306 6.535031 6.161287 5.193664 5.402861 31 H 5.729945 5.108677 4.114089 3.168534 2.903990 32 Br 3.466001 3.095934 2.421965 3.145078 3.274927 11 12 13 14 15 11 C 0.000000 12 H 1.093171 0.000000 13 H 1.098908 1.771193 0.000000 14 H 1.092803 1.779570 1.772566 0.000000 15 H 2.774595 2.524578 3.263905 3.721341 0.000000 16 C 3.050319 3.289127 2.802104 4.084298 2.152942 17 H 2.832871 2.856076 2.399638 3.894756 2.404046 18 H 4.095855 4.202657 3.871737 5.146548 2.564651 19 H 3.255605 3.793297 2.797196 4.147764 3.072528 20 H 4.727567 4.874581 5.001491 5.603308 2.535629 21 H 4.224229 4.376454 4.850565 4.865844 2.374316 22 H 4.680797 5.569697 4.936463 4.824880 4.947132 23 H 2.870729 3.863440 2.731398 3.214562 3.872453 24 O 3.975259 4.919844 3.438112 4.373596 4.893898 25 C 4.481336 5.492277 3.851879 4.605017 5.974064 26 H 4.652209 5.571009 3.818227 4.800198 6.303502 27 C 5.966277 6.996558 5.388175 6.035608 7.286163 28 H 6.192743 7.251505 5.788111 6.221402 7.348928 29 H 6.555568 7.592304 5.947004 6.485734 8.151753 30 H 6.531669 7.503165 5.868131 6.749929 7.565725 31 H 4.143006 5.206841 3.673393 4.011104 6.011864 32 Br 3.016974 3.047438 4.073798 3.087306 2.971470 16 17 18 19 20 16 C 0.000000 17 H 1.095696 0.000000 18 H 1.096684 1.767216 0.000000 19 H 1.095754 1.771821 1.788128 0.000000 20 H 2.711116 3.650712 2.375144 3.231449 0.000000 21 H 3.484940 4.284904 3.641521 3.979291 1.765562 22 H 4.598763 5.453077 5.164775 4.093141 4.322078 23 H 2.956225 3.510219 3.838571 2.277062 4.168676 24 O 3.337219 3.825393 4.034306 2.301326 4.860296 25 C 4.510210 4.789417 5.287943 3.510720 6.192933 26 H 4.713281 4.758041 5.488488 3.757809 6.762832 27 C 5.756380 6.157017 6.390140 4.693496 7.111840 28 H 5.998599 6.549559 6.603799 4.973051 6.952107 29 H 6.666541 6.960166 7.356624 5.622378 8.149159 30 H 5.824189 6.246657 6.300242 4.729112 7.166381 31 H 4.894341 5.119052 5.800539 4.027246 6.502147 32 Br 4.555595 4.839582 5.256721 4.999718 4.402436 21 22 23 24 25 21 H 0.000000 22 H 3.800273 0.000000 23 H 4.048478 2.421860 0.000000 24 O 5.198871 3.270086 1.534338 0.000000 25 C 6.372494 3.977114 2.378769 1.372422 0.000000 26 H 7.054604 5.030058 3.132450 2.086610 1.121533 27 C 7.356283 4.401977 3.558263 2.435270 1.543047 28 H 7.069804 3.750879 3.552563 2.727477 2.183331 29 H 8.310918 5.257546 4.398301 3.383984 2.209624 30 H 7.661207 4.940702 4.085064 2.705440 2.176357 31 H 6.378221 3.848134 2.367307 2.084746 1.120504 32 Br 2.908174 4.495843 4.256048 5.757115 6.482490 26 27 28 29 30 26 H 0.000000 27 C 2.147732 0.000000 28 H 3.073620 1.098206 0.000000 29 H 2.467478 1.100326 1.781835 0.000000 30 H 2.513753 1.098123 1.773026 1.780981 0.000000 31 H 1.763188 2.150112 2.511746 2.485379 3.071132 32 Br 7.044979 7.693198 7.499348 8.388075 8.326197 31 32 31 H 0.000000 32 Br 6.025997 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292285 0.505232 -1.731251 2 1 0 0.633768 0.287144 -2.283341 3 6 0 -0.271115 1.956272 -1.232188 4 1 0 -0.103553 2.648778 -2.068037 5 1 0 -1.254800 2.196640 -0.809279 6 6 0 0.821809 2.150404 -0.171780 7 6 0 0.688751 1.174169 1.015937 8 6 0 0.489473 -0.268717 0.549825 9 6 0 -0.434061 -0.469953 -0.559611 10 1 0 -0.450209 -1.515871 -0.888125 11 6 0 0.476698 -1.312735 1.642640 12 1 0 1.300514 -1.173559 2.347608 13 1 0 -0.464068 -1.225658 2.203868 14 1 0 0.529627 -2.322696 1.228641 15 1 0 1.614472 1.217502 1.600779 16 6 0 -0.478676 1.566168 1.964543 17 1 0 -0.381615 1.059596 2.931245 18 1 0 -0.442533 2.645702 2.154322 19 1 0 -1.456285 1.305055 1.544096 20 1 0 0.812349 3.179948 0.209801 21 1 0 1.800994 1.987495 -0.637456 22 1 0 -1.129982 0.357012 -2.424348 23 1 0 -1.530399 -0.252822 -0.114981 24 8 0 -2.966692 0.124204 0.271160 25 6 0 -3.764721 -0.991665 0.232089 26 1 0 -4.157947 -1.289043 1.239450 27 6 0 -4.996041 -0.825538 -0.682921 28 1 0 -4.680735 -0.621774 -1.714968 29 1 0 -5.637037 -1.719861 -0.688018 30 1 0 -5.599389 0.027250 -0.344397 31 1 0 -3.224065 -1.906781 -0.122568 32 35 0 2.689012 -0.765129 -0.334208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9762714 0.3257072 0.3107046 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1073.7311241716 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999620 -0.025970 -0.008295 -0.004193 Ang= -3.16 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= 14865228. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 467. Iteration 1 A*A^-1 deviation from orthogonality is 4.96D-15 for 1504 476. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2218. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1369 379. Error on total polarization charges = 0.01197 SCF Done: E(RB3LYP) = -3040.12923932 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19764266D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262602. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.50D+02 1.51D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.46D+01 1.22D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 9.04D-01 1.09D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.82D-03 6.76D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.84D-06 3.09D-04. 53 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.83D-09 5.63D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.80D-12 1.60D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.37D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 538 with 99 vectors. Isotropic polarizability for W= 0.000000 206.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143518 -0.000153131 -0.000060975 2 1 0.000015041 0.000055812 -0.000077296 3 6 0.000037275 -0.000065950 0.000017620 4 1 -0.000014233 -0.000037281 -0.000013694 5 1 -0.000177917 0.000053055 -0.000011020 6 6 -0.000035501 -0.000011750 0.000068494 7 6 0.000001717 -0.000079544 -0.000165995 8 6 0.000146817 -0.000158091 -0.000067331 9 6 0.000093304 0.000061448 0.000617717 10 1 -0.000111463 0.000114314 0.000040317 11 6 -0.000065624 0.000184739 -0.000167341 12 1 -0.000033960 -0.000002721 0.000121946 13 1 -0.000474394 -0.000692683 -0.000224992 14 1 0.000030445 -0.000008964 -0.000020134 15 1 -0.000016243 0.000042142 -0.000000547 16 6 0.000058948 0.000071226 0.000088252 17 1 -0.000009280 0.000000586 -0.000025110 18 1 0.000015730 0.000005933 -0.000032364 19 1 0.000320836 0.000090704 0.000140057 20 1 0.000010416 -0.000032091 -0.000017761 21 1 -0.000053957 0.000036413 -0.000042735 22 1 0.000108935 -0.000166604 0.000052124 23 1 -0.000004710 0.000880316 -0.000219997 24 8 -0.000968637 -0.000947217 -0.000263989 25 6 0.000509766 0.000611682 0.000057745 26 1 -0.000060061 0.000344396 -0.000105350 27 6 0.000371866 0.000144120 -0.000028394 28 1 0.000220328 0.000047757 -0.000019134 29 1 0.000055871 0.000033702 0.000082130 30 1 -0.000064857 -0.000632764 0.000007284 31 1 0.000070032 0.000201469 0.000094186 32 35 0.000167027 0.000008976 0.000176288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968637 RMS 0.000247729 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001257313 RMS 0.000271676 Search for a saddle point. Step number 43 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 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 --- -0.01826 -0.00078 0.00054 0.00237 0.00328 Eigenvalues --- 0.00363 0.00475 0.00535 0.00923 0.01367 Eigenvalues --- 0.01579 0.02057 0.02797 0.03365 0.03681 Eigenvalues --- 0.03877 0.03983 0.04021 0.04053 0.04301 Eigenvalues --- 0.04473 0.04507 0.04542 0.04569 0.04641 Eigenvalues --- 0.04817 0.04882 0.05124 0.05344 0.05477 Eigenvalues --- 0.05552 0.05809 0.06041 0.06184 0.06343 Eigenvalues --- 0.06790 0.07059 0.07192 0.07547 0.07614 Eigenvalues --- 0.07955 0.08618 0.10220 0.10644 0.11941 Eigenvalues --- 0.12151 0.12234 0.12512 0.12641 0.13005 Eigenvalues --- 0.14422 0.14984 0.15156 0.16178 0.16322 Eigenvalues --- 0.16742 0.17888 0.18770 0.20095 0.22002 Eigenvalues --- 0.23194 0.24186 0.25029 0.25759 0.25854 Eigenvalues --- 0.26578 0.27342 0.27448 0.27961 0.29756 Eigenvalues --- 0.30495 0.32431 0.32764 0.32913 0.32957 Eigenvalues --- 0.33037 0.33170 0.33292 0.33340 0.33493 Eigenvalues --- 0.33564 0.33592 0.33742 0.33834 0.33891 Eigenvalues --- 0.34365 0.34480 0.34929 0.35322 0.41843 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 -0.65049 0.58492 0.24421 -0.12497 0.11241 D55 A62 D43 D57 D68 1 -0.09602 0.08266 0.07325 -0.07098 -0.06883 RFO step: Lambda0=1.304296358D-07 Lambda=-1.32559902D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13571660 RMS(Int)= 0.04755105 Iteration 2 RMS(Cart)= 0.13182242 RMS(Int)= 0.02055830 Iteration 3 RMS(Cart)= 0.08240742 RMS(Int)= 0.00260079 Iteration 4 RMS(Cart)= 0.00511883 RMS(Int)= 0.00001831 Iteration 5 RMS(Cart)= 0.00001620 RMS(Int)= 0.00001711 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07865 -0.00008 0.00000 -0.00029 -0.00029 2.07835 R2 2.89999 0.00003 0.00000 0.00091 0.00093 2.90093 R3 2.89309 0.00004 0.00000 -0.00182 -0.00181 2.89128 R4 2.07362 0.00007 0.00000 -0.00104 -0.00104 2.07257 R5 2.07551 0.00002 0.00000 0.00024 0.00024 2.07575 R6 2.07377 0.00001 0.00000 0.00088 0.00088 2.07465 R7 2.90098 0.00030 0.00000 0.00170 0.00170 2.90268 R8 2.91619 0.00010 0.00000 0.00270 0.00268 2.91887 R9 2.07496 0.00002 0.00000 0.00012 0.00012 2.07508 R10 2.07198 -0.00004 0.00000 0.00006 0.00006 2.07205 R11 2.89004 0.00012 0.00000 -0.00007 -0.00010 2.88995 R12 2.07085 0.00003 0.00000 -0.00018 -0.00018 2.07067 R13 2.93754 -0.00010 0.00000 -0.00227 -0.00227 2.93527 R14 2.75425 -0.00076 0.00000 -0.00371 -0.00370 2.75054 R15 2.85616 -0.00012 0.00000 0.00114 0.00114 2.85731 R16 4.57685 0.00018 0.00000 0.01741 0.01741 4.59426 R17 2.07192 0.00013 0.00000 0.00033 0.00033 2.07225 R18 2.27302 0.00025 0.00000 0.00483 0.00483 2.27784 R19 2.06579 0.00001 0.00000 0.00059 0.00059 2.06638 R20 2.07664 0.00025 0.00000 0.00157 0.00157 2.07820 R21 2.06510 -0.00003 0.00000 -0.00010 -0.00010 2.06500 R22 2.07056 0.00002 0.00000 0.00037 0.00037 2.07093 R23 2.07243 0.00002 0.00000 0.00018 0.00018 2.07261 R24 2.07067 -0.00032 0.00000 -0.00063 -0.00063 2.07005 R25 2.89948 0.00022 0.00000 -0.00589 -0.00589 2.89359 R26 2.59350 -0.00103 0.00000 0.00239 0.00239 2.59589 R27 2.11939 0.00031 0.00000 -0.00448 -0.00448 2.11491 R28 2.91594 0.00016 0.00000 0.00586 0.00586 2.92180 R29 2.11745 0.00008 0.00000 0.00056 0.00056 2.11801 R30 2.07531 -0.00005 0.00000 -0.00152 -0.00152 2.07379 R31 2.07931 -0.00008 0.00000 0.00040 0.00040 2.07971 R32 2.07515 0.00014 0.00000 0.00041 0.00041 2.07556 A1 1.91674 -0.00001 0.00000 0.00039 0.00041 1.91715 A2 1.91324 -0.00006 0.00000 0.00284 0.00285 1.91609 A3 1.87434 -0.00002 0.00000 0.00027 0.00026 1.87460 A4 1.93338 -0.00011 0.00000 -0.00352 -0.00356 1.92982 A5 1.92161 -0.00003 0.00000 0.00112 0.00111 1.92272 A6 1.90355 0.00023 0.00000 -0.00096 -0.00095 1.90261 A7 1.92922 -0.00010 0.00000 -0.00095 -0.00094 1.92828 A8 1.89660 -0.00000 0.00000 0.00341 0.00340 1.90000 A9 1.93268 0.00002 0.00000 0.00015 0.00014 1.93282 A10 1.86704 0.00003 0.00000 -0.00340 -0.00340 1.86365 A11 1.91488 0.00006 0.00000 -0.00175 -0.00175 1.91314 A12 1.92226 -0.00001 0.00000 0.00250 0.00249 1.92475 A13 1.97171 -0.00008 0.00000 0.00789 0.00786 1.97957 A14 1.93103 0.00007 0.00000 -0.00186 -0.00186 1.92916 A15 1.90037 -0.00003 0.00000 -0.00198 -0.00197 1.89840 A16 1.90175 -0.00008 0.00000 -0.00006 -0.00005 1.90171 A17 1.88588 0.00012 0.00000 -0.00347 -0.00346 1.88241 A18 1.86984 0.00001 0.00000 -0.00101 -0.00103 1.86881 A19 1.95359 -0.00026 0.00000 -0.00103 -0.00111 1.95247 A20 1.88905 0.00027 0.00000 -0.00256 -0.00256 1.88649 A21 1.95509 -0.00022 0.00000 0.00621 0.00625 1.96134 A22 1.88603 -0.00007 0.00000 -0.00105 -0.00104 1.88499 A23 1.90292 0.00048 0.00000 -0.00012 -0.00010 1.90281 A24 1.87420 -0.00020 0.00000 -0.00174 -0.00176 1.87244 A25 2.03178 0.00029 0.00000 0.00527 0.00524 2.03702 A26 2.01799 0.00088 0.00000 0.00935 0.00940 2.02740 A27 1.75818 -0.00041 0.00000 -0.00715 -0.00716 1.75101 A28 2.03717 -0.00126 0.00000 -0.01289 -0.01290 2.02427 A29 1.84348 0.00026 0.00000 0.00276 0.00278 1.84626 A30 1.70118 0.00032 0.00000 0.00195 0.00197 1.70314 A31 2.02185 0.00020 0.00000 0.00489 0.00488 2.02673 A32 1.96027 0.00004 0.00000 0.00487 0.00487 1.96514 A33 1.82587 0.00029 0.00000 -0.00719 -0.00721 1.81866 A34 1.94886 -0.00010 0.00000 -0.00121 -0.00125 1.94761 A35 1.84548 -0.00058 0.00000 -0.00603 -0.00601 1.83947 A36 1.84371 0.00014 0.00000 0.00324 0.00325 1.84696 A37 1.95192 0.00015 0.00000 0.00368 0.00367 1.95559 A38 1.89839 -0.00057 0.00000 -0.00242 -0.00245 1.89594 A39 1.94342 -0.00003 0.00000 -0.00474 -0.00476 1.93867 A40 1.88148 0.00047 0.00000 0.01048 0.01047 1.89195 A41 1.90231 -0.00002 0.00000 0.00024 0.00025 1.90255 A42 1.88407 0.00001 0.00000 -0.00713 -0.00717 1.87690 A43 1.93401 0.00002 0.00000 -0.00065 -0.00066 1.93336 A44 1.90613 0.00002 0.00000 0.00270 0.00271 1.90883 A45 1.95605 0.00005 0.00000 -0.00628 -0.00628 1.94976 A46 1.87497 -0.00002 0.00000 0.00096 0.00096 1.87593 A47 1.88325 0.00001 0.00000 0.00101 0.00100 1.88425 A48 1.90749 -0.00008 0.00000 0.00257 0.00257 1.91007 A49 1.91491 0.00029 0.00000 -0.00855 -0.00855 1.90636 A50 1.97566 0.00023 0.00000 -0.00931 -0.00933 1.96633 A51 1.97507 -0.00096 0.00000 0.00462 0.00462 1.97969 A52 1.97412 0.00013 0.00000 -0.00024 -0.00024 1.97387 A53 1.85604 0.00060 0.00000 0.00780 0.00780 1.86384 A54 1.80999 -0.00020 0.00000 0.00129 0.00129 1.81128 A55 1.86009 0.00030 0.00000 -0.00380 -0.00380 1.85629 A56 1.92638 -0.00029 0.00000 0.00425 0.00422 1.93060 A57 1.96071 -0.00014 0.00000 -0.00689 -0.00689 1.95382 A58 1.91691 0.00086 0.00000 0.00626 0.00625 1.92315 A59 1.88989 0.00014 0.00000 -0.00610 -0.00611 1.88379 A60 1.87902 -0.00037 0.00000 0.00216 0.00212 1.88114 A61 1.88867 -0.00020 0.00000 0.00047 0.00048 1.88916 A62 3.04983 -0.00093 0.00000 -0.00565 -0.00565 3.04418 A63 3.03961 -0.00047 0.00000 -0.02209 -0.02209 3.01751 D1 0.96125 0.00003 0.00000 -0.00502 -0.00501 0.95624 D2 3.00511 0.00000 0.00000 -0.00765 -0.00765 2.99746 D3 -1.16459 0.00000 0.00000 -0.00226 -0.00227 -1.16685 D4 3.07713 -0.00013 0.00000 -0.00350 -0.00349 3.07364 D5 -1.16220 -0.00015 0.00000 -0.00613 -0.00613 -1.16833 D6 0.95128 -0.00015 0.00000 -0.00074 -0.00074 0.95054 D7 -1.09909 0.00007 0.00000 -0.00625 -0.00626 -1.10535 D8 0.94476 0.00005 0.00000 -0.00889 -0.00889 0.93587 D9 3.05825 0.00005 0.00000 -0.00350 -0.00351 3.05474 D10 1.24615 0.00014 0.00000 -0.00209 -0.00209 1.24406 D11 -1.02194 0.00007 0.00000 -0.00969 -0.00972 -1.03165 D12 -3.01313 -0.00028 0.00000 -0.01172 -0.01173 -3.02485 D13 -0.87179 0.00027 0.00000 -0.00217 -0.00218 -0.87397 D14 -3.13987 0.00019 0.00000 -0.00977 -0.00981 3.13351 D15 1.15212 -0.00015 0.00000 -0.01180 -0.01181 1.14031 D16 -2.98943 0.00022 0.00000 -0.00070 -0.00069 -2.99012 D17 1.02567 0.00015 0.00000 -0.00829 -0.00832 1.01735 D18 -0.96552 -0.00020 0.00000 -0.01033 -0.01032 -0.97585 D19 -0.96936 -0.00019 0.00000 0.00683 0.00686 -0.96250 D20 -3.10679 -0.00008 0.00000 0.00264 0.00266 -3.10414 D21 1.12586 -0.00012 0.00000 0.00615 0.00616 1.13202 D22 -3.10359 -0.00012 0.00000 0.00911 0.00912 -3.09447 D23 1.04216 -0.00001 0.00000 0.00492 0.00492 1.04708 D24 -1.00838 -0.00004 0.00000 0.00843 0.00842 -0.99996 D25 1.12888 -0.00018 0.00000 0.01282 0.01283 1.14172 D26 -1.00855 -0.00008 0.00000 0.00863 0.00863 -0.99992 D27 -3.05909 -0.00011 0.00000 0.01214 0.01214 -3.04695 D28 0.84265 0.00006 0.00000 -0.01849 -0.01850 0.82415 D29 2.91930 -0.00001 0.00000 -0.02205 -0.02207 2.89722 D30 -1.30093 -0.00021 0.00000 -0.02215 -0.02217 -1.32310 D31 2.99635 0.00004 0.00000 -0.01548 -0.01547 2.98089 D32 -1.21018 -0.00003 0.00000 -0.01904 -0.01905 -1.22923 D33 0.85278 -0.00023 0.00000 -0.01915 -0.01915 0.83363 D34 -1.26085 0.00007 0.00000 -0.01859 -0.01858 -1.27943 D35 0.81580 0.00000 0.00000 -0.02215 -0.02215 0.79364 D36 2.87876 -0.00020 0.00000 -0.02226 -0.02226 2.85650 D37 -0.74621 -0.00003 0.00000 0.01973 0.01973 -0.72648 D38 3.04715 0.00057 0.00000 0.02210 0.02205 3.06920 D39 1.23636 0.00015 0.00000 0.02079 0.02077 1.25713 D40 -2.82463 -0.00017 0.00000 0.02418 0.02420 -2.80043 D41 0.96872 0.00044 0.00000 0.02655 0.02652 0.99524 D42 -0.84207 0.00001 0.00000 0.02524 0.02524 -0.81683 D43 1.42670 -0.00015 0.00000 0.02689 0.02691 1.45361 D44 -1.06313 0.00046 0.00000 0.02926 0.02923 -1.03390 D45 -2.87392 0.00003 0.00000 0.02795 0.02795 -2.84597 D46 -2.85276 -0.00009 0.00000 0.00609 0.00607 -2.84669 D47 -0.79068 -0.00010 0.00000 0.00854 0.00853 -0.78215 D48 1.32562 -0.00015 0.00000 0.00954 0.00951 1.33513 D49 1.25840 0.00004 0.00000 0.00318 0.00321 1.26160 D50 -2.96270 0.00004 0.00000 0.00564 0.00566 -2.95704 D51 -0.84641 -0.00002 0.00000 0.00663 0.00665 -0.83976 D52 -0.78099 -0.00001 0.00000 0.00544 0.00544 -0.77555 D53 1.28109 -0.00002 0.00000 0.00790 0.00790 1.28899 D54 -2.88580 -0.00007 0.00000 0.00889 0.00888 -2.87691 D55 0.77882 -0.00009 0.00000 -0.00578 -0.00581 0.77300 D56 3.05237 0.00005 0.00000 0.00466 0.00463 3.05701 D57 -1.23401 -0.00017 0.00000 0.00450 0.00449 -1.22952 D58 -3.02178 0.00011 0.00000 0.00031 0.00028 -3.02150 D59 -0.74823 0.00025 0.00000 0.01075 0.01073 -0.73750 D60 1.24858 0.00003 0.00000 0.01059 0.01058 1.25916 D61 -1.15476 0.00010 0.00000 -0.00139 -0.00141 -1.15617 D62 1.11880 0.00024 0.00000 0.00905 0.00903 1.12783 D63 3.11560 0.00002 0.00000 0.00889 0.00889 3.12449 D64 -0.81227 0.00006 0.00000 0.05921 0.05918 -0.75308 D65 1.26378 0.00037 0.00000 0.07286 0.07283 1.33661 D66 -2.94532 0.00000 0.00000 0.05968 0.05967 -2.88565 D67 2.98315 0.00008 0.00000 0.05462 0.05463 3.03778 D68 -1.22399 0.00038 0.00000 0.06827 0.06828 -1.15571 D69 0.85009 0.00002 0.00000 0.05509 0.05512 0.90521 D70 1.03323 0.00000 0.00000 0.05462 0.05461 1.08784 D71 3.10927 0.00031 0.00000 0.06827 0.06826 -3.10565 D72 -1.09983 -0.00005 0.00000 0.05509 0.05510 -1.04473 D73 2.12764 0.00044 0.00000 0.51014 0.51017 2.63781 D74 -2.02386 0.00039 0.00000 0.51000 0.51000 -1.51386 D75 0.08203 0.00035 0.00000 0.51186 0.51182 0.59385 D76 1.99510 0.00019 0.00000 0.24396 0.24398 2.23908 D77 -2.17474 0.00044 0.00000 0.25075 0.25073 -1.92401 D78 -0.05719 0.00019 0.00000 0.24903 0.24902 0.19183 D79 1.05114 -0.00011 0.00000 0.03754 0.03754 1.08868 D80 -3.12093 -0.00024 0.00000 0.02804 0.02804 -3.09289 D81 -1.01795 -0.00001 0.00000 0.02840 0.02838 -0.98957 D82 -3.05240 -0.00001 0.00000 0.03440 0.03442 -3.01798 D83 -0.94128 -0.00014 0.00000 0.02491 0.02492 -0.91636 D84 1.16169 0.00010 0.00000 0.02527 0.02526 1.18696 D85 -1.12949 0.00014 0.00000 0.03756 0.03757 -1.09192 D86 0.98162 0.00002 0.00000 0.02807 0.02807 1.00969 D87 3.08460 0.00025 0.00000 0.02843 0.02841 3.11301 Item Value Threshold Converged? Maximum Force 0.001257 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 1.421093 0.001800 NO RMS Displacement 0.318549 0.001200 NO Predicted change in Energy=-1.288909D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008045 0.032253 0.123124 2 1 0 -0.046801 0.141824 1.216094 3 6 0 1.475795 0.020800 -0.326459 4 1 0 2.036021 -0.757028 0.209914 5 1 0 1.518336 -0.236400 -1.392916 6 6 0 2.130265 1.388790 -0.082191 7 6 0 1.371528 2.559526 -0.745132 8 6 0 -0.131735 2.491127 -0.472624 9 6 0 -0.751709 1.176568 -0.550827 10 1 0 -1.808090 1.210624 -0.258583 11 6 0 -0.957214 3.644984 -0.995508 12 1 0 -0.476716 4.609894 -0.811723 13 1 0 -1.085127 3.522002 -2.080836 14 1 0 -1.952870 3.651692 -0.545254 15 1 0 1.750663 3.495240 -0.319258 16 6 0 1.605591 2.622586 -2.279377 17 1 0 1.318030 3.602691 -2.676462 18 1 0 2.672560 2.481622 -2.490638 19 1 0 1.025092 1.859791 -2.809581 20 1 0 3.168475 1.388414 -0.439835 21 1 0 2.161763 1.577079 0.997543 22 1 0 -0.474130 -0.918153 -0.135942 23 1 0 -0.743601 0.888080 -1.721151 24 8 0 -0.688065 0.297004 -3.132598 25 6 0 -1.772478 0.738625 -3.850955 26 1 0 -1.484428 1.184856 -4.836059 27 6 0 -2.806141 -0.371949 -4.148856 28 1 0 -3.226672 -0.768675 -3.216090 29 1 0 -3.639238 -0.003506 -4.766413 30 1 0 -2.325699 -1.204141 -4.680818 31 1 0 -2.333334 1.562615 -3.338435 32 35 0 -0.176576 3.104518 1.879475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099817 0.000000 3 C 1.535105 2.170810 0.000000 4 H 2.177885 2.481629 1.098437 0.000000 5 H 2.156740 3.065883 1.097858 1.762985 0.000000 6 C 2.527086 2.824905 1.536032 2.167658 2.175707 7 C 3.000011 3.421015 2.575129 3.514711 2.873740 8 C 2.533874 2.894513 2.950938 3.964282 3.317992 9 C 1.529998 2.165549 2.519508 3.476918 2.803337 10 H 2.198319 2.533603 3.493450 4.343769 3.800750 11 C 3.903190 4.241717 4.416092 5.458040 4.620760 12 H 4.697205 4.925496 5.010745 6.013438 5.273005 13 H 4.269755 4.834611 4.679164 5.770545 4.623509 14 H 4.170403 4.365160 4.998700 5.993191 5.280631 15 H 3.901884 4.102874 3.485303 4.294558 3.889968 16 C 3.877368 4.593789 3.255768 4.219434 2.994532 17 H 4.722475 5.384455 4.286881 5.277672 4.052929 18 H 4.464393 5.158434 3.488777 4.264624 3.150377 19 H 3.602088 4.506265 3.122646 4.121537 2.577643 20 H 3.484884 3.825453 2.179080 2.511483 2.504265 21 H 2.790985 2.643005 2.155351 2.466623 3.068713 22 H 1.096758 1.770357 2.172588 2.538983 2.452487 23 H 2.167662 3.109636 2.760989 3.763202 2.547264 24 O 3.339818 4.398457 3.554293 4.438920 2.859933 25 C 4.411635 5.386011 4.846506 5.764746 4.221621 26 H 5.305607 6.307396 5.518555 6.451846 4.784537 27 C 5.131553 6.054801 5.753256 6.526385 5.129784 28 H 4.717545 5.530357 5.575521 6.279616 5.111006 29 H 6.100125 6.979765 6.773282 7.585525 6.167276 30 H 5.482051 6.463634 5.908662 6.568391 5.150090 31 H 4.450444 5.290616 5.094964 6.087921 4.675132 32 Br 3.543680 3.038827 4.135915 4.753373 4.974234 6 7 8 9 10 6 C 0.000000 7 C 1.544602 0.000000 8 C 2.546415 1.529293 0.000000 9 C 2.927531 2.541351 1.455523 0.000000 10 H 3.946327 3.488014 2.120299 1.096588 0.000000 11 C 3.931550 2.581462 1.512022 2.516555 2.682007 12 H 4.207622 2.761240 2.173287 3.454188 3.692365 13 H 4.345563 2.957299 2.134948 2.820133 3.030800 14 H 4.691178 3.504911 2.160722 2.751192 2.462105 15 H 2.153469 1.095751 2.138968 3.419317 4.229406 16 C 2.573939 1.553277 2.509968 3.261245 4.210756 17 H 3.505898 2.195698 2.862568 3.832521 4.619605 18 H 2.699812 2.178428 3.454930 4.146283 5.164662 19 H 2.980253 2.207170 2.682946 2.953944 3.867290 20 H 1.098084 2.166501 3.479718 3.927473 4.983037 21 H 1.096481 2.150950 2.873500 3.323579 4.179937 22 H 3.479619 3.983945 3.442931 2.153377 2.515189 23 H 3.346044 2.867075 2.122018 1.205383 1.837464 24 O 4.294178 3.880840 3.492726 2.728227 3.217005 25 C 5.464220 4.779811 4.144444 3.482040 3.623422 26 H 5.975521 5.175122 4.751388 4.347431 4.588977 27 C 6.633707 6.134477 5.372554 4.423167 4.316812 28 H 6.570598 6.190800 5.266075 4.124686 3.831037 29 H 7.560926 6.917197 6.079671 5.244193 5.014754 30 H 6.908421 6.582120 6.014763 5.020164 5.065093 31 H 5.527844 4.630881 3.731226 3.228208 3.144085 32 Br 3.480427 3.095513 2.431179 3.155018 3.289372 11 12 13 14 15 11 C 0.000000 12 H 1.093483 0.000000 13 H 1.099738 1.778853 0.000000 14 H 1.092751 1.779940 1.768561 0.000000 15 H 2.795055 2.538936 3.338499 3.713719 0.000000 16 C 3.043286 3.231007 2.843999 4.090096 2.150497 17 H 2.829157 2.777197 2.477185 3.904258 2.398984 18 H 4.094397 4.155266 3.920528 5.152493 2.567529 19 H 3.226036 3.716171 2.783350 4.148053 3.066407 20 H 4.735207 4.878899 5.033708 5.600153 2.542330 21 H 4.239870 4.408285 4.878671 4.859469 2.362690 22 H 4.668451 5.569199 4.885785 4.820549 4.945841 23 H 2.858795 3.840597 2.680216 3.237687 3.870910 24 O 3.981025 4.902259 3.415329 4.421313 4.908257 25 C 4.155136 5.089464 3.369415 4.409779 5.699502 26 H 4.591298 5.379744 3.634962 4.971491 6.017074 27 C 5.431196 6.432840 4.733017 5.468428 7.098270 28 H 5.437078 6.501711 4.927974 5.319360 7.165645 29 H 5.892747 6.850152 5.115175 5.832881 7.814694 30 H 6.242457 7.224378 5.534921 6.389132 7.597638 31 H 3.423343 4.372323 2.641737 3.508683 5.434105 32 Br 3.027709 3.098191 4.084583 3.055148 2.949803 16 17 18 19 20 16 C 0.000000 17 H 1.095890 0.000000 18 H 1.096780 1.768072 0.000000 19 H 1.095423 1.772353 1.789567 0.000000 20 H 2.711033 3.650982 2.376306 3.229858 0.000000 21 H 3.484338 4.279404 3.639577 3.983232 1.764970 22 H 4.632103 5.486721 5.196607 4.136784 4.322173 23 H 2.973017 3.540065 3.847291 2.292854 4.146860 24 O 3.375969 3.893590 4.059368 2.341270 4.828566 25 C 4.174986 4.374191 4.964561 3.188709 6.039121 26 H 4.260505 4.285272 4.946024 3.295427 6.404509 27 C 5.650271 5.913924 6.395993 4.631702 7.249259 28 H 5.977361 6.328852 6.774338 5.015135 7.297845 29 H 6.371023 6.476655 7.154985 5.390458 8.185456 30 H 5.988806 6.356087 6.585160 4.910907 7.408997 31 H 4.214294 4.234688 5.159682 3.412774 6.221104 32 Br 4.550212 4.820641 5.253900 4.998059 4.417418 21 22 23 24 25 21 H 0.000000 22 H 3.802487 0.000000 23 H 4.038212 2.418259 0.000000 24 O 5.178627 3.240728 1.531221 0.000000 25 C 6.299935 4.269887 2.370019 1.373688 0.000000 26 H 6.890534 5.247328 3.215518 2.079484 1.119163 27 C 7.413785 4.673338 3.425711 2.442648 1.546150 28 H 7.231355 4.133538 3.338461 2.754482 2.188536 29 H 8.329049 5.682935 4.295726 3.386604 2.207627 30 H 7.753469 4.915891 3.954750 2.707816 2.183820 31 H 6.245543 4.457219 2.365979 2.085917 1.120801 32 Br 2.928942 4.509138 4.265984 5.767550 6.401732 26 27 28 29 30 26 H 0.000000 27 C 2.154719 0.000000 28 H 3.078312 1.097402 0.000000 29 H 2.461760 1.100535 1.777414 0.000000 30 H 2.537547 1.098340 1.773925 1.781638 0.000000 31 H 1.762448 2.150085 2.499587 2.489426 3.075221 32 Br 7.105911 7.439167 7.090099 8.112809 8.137611 31 32 31 H 0.000000 32 Br 5.852833 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144708 0.757385 -1.772952 2 1 0 0.813345 0.546503 -2.270207 3 6 0 -0.097603 2.144993 -1.118070 4 1 0 0.178059 2.909580 -1.856976 5 1 0 -1.102105 2.401153 -0.756613 6 6 0 0.907244 2.164504 0.043522 7 6 0 0.639544 1.075076 1.105256 8 6 0 0.396667 -0.293798 0.468128 9 6 0 -0.433716 -0.321176 -0.726972 10 1 0 -0.482745 -1.326892 -1.161295 11 6 0 0.220448 -1.452136 1.423853 12 1 0 0.944514 -1.422444 2.242726 13 1 0 -0.790974 -1.402901 1.852832 14 1 0 0.311080 -2.408550 0.903121 15 1 0 1.525857 0.998399 1.744976 16 6 0 -0.563084 1.426830 2.023202 17 1 0 -0.550890 0.814055 2.931681 18 1 0 -0.489607 2.476457 2.332731 19 1 0 -1.520711 1.262069 1.517480 20 1 0 0.910409 3.147164 0.533582 21 1 0 1.914362 2.001942 -0.358419 22 1 0 -0.926622 0.728397 -2.541490 23 1 0 -1.550188 -0.072644 -0.346615 24 8 0 -2.990702 0.366391 -0.069478 25 6 0 -3.723803 -0.720390 0.340997 26 1 0 -4.275940 -0.532245 1.296127 27 6 0 -4.772120 -1.182441 -0.697329 28 1 0 -4.281509 -1.505361 -1.624321 29 1 0 -5.378060 -2.022045 -0.324394 30 1 0 -5.448948 -0.354231 -0.946976 31 1 0 -3.090793 -1.616359 0.570630 32 35 0 2.646968 -0.832750 -0.277731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9425732 0.3392094 0.3166610 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1076.3080973415 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999574 -0.023863 0.015091 0.007368 Ang= -3.34 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14493612. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 160. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 1403 160. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 160. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2194 2193. Error on total polarization charges = 0.01169 SCF Done: E(RB3LYP) = -3040.12897725 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19762475D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262588. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.43D+02 1.47D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.35D+01 1.10D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.87D-01 1.24D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.69D-03 6.03D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.49D-06 2.60D-04. 52 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.61D-09 4.73D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.64D-12 1.11D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.15D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 537 with 99 vectors. Isotropic polarizability for W= 0.000000 204.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282582 0.000154122 -0.000392160 2 1 -0.000069472 0.000169336 0.000048475 3 6 0.000100938 -0.000097768 -0.000104098 4 1 0.000041041 0.000103950 0.000129652 5 1 -0.000214917 0.000592006 0.000226287 6 6 -0.000068335 0.000181993 -0.000060976 7 6 -0.000113267 -0.000062257 0.000077781 8 6 -0.000280580 -0.000603375 -0.000067298 9 6 0.000548137 0.000774430 0.000508009 10 1 0.000000287 -0.000311748 -0.000113223 11 6 -0.000054065 0.000700317 -0.000578369 12 1 -0.000102697 -0.000000822 0.000034823 13 1 0.000800028 0.000555096 0.001100056 14 1 0.000046390 0.000106251 0.000124081 15 1 -0.000144399 -0.000014572 0.000071226 16 6 -0.000282257 0.000451606 -0.000058247 17 1 0.000040562 0.000062354 0.000072742 18 1 -0.000098313 -0.000034996 -0.000033936 19 1 0.000495854 -0.001616927 0.000221574 20 1 -0.000019815 0.000077677 0.000008118 21 1 -0.000095561 0.000008894 0.000097626 22 1 -0.000088269 -0.000680509 0.000163769 23 1 -0.000956754 -0.000292659 -0.000428622 24 8 0.000015398 -0.000015270 -0.001502222 25 6 -0.000691039 -0.000691435 0.001516666 26 1 -0.000081910 -0.000101970 -0.000585107 27 6 0.000494529 0.001634945 -0.000856410 28 1 0.000583530 -0.000482539 0.000595071 29 1 -0.000023571 -0.000304964 -0.000089030 30 1 -0.000085965 0.000029706 0.000317408 31 1 -0.000113742 -0.000265685 -0.000320256 32 35 0.000135654 -0.000025188 -0.000123409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634945 RMS 0.000472610 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001562756 RMS 0.000442851 Search for a saddle point. Step number 44 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 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 --- -0.01951 -0.00123 -0.00080 0.00264 0.00310 Eigenvalues --- 0.00373 0.00454 0.00571 0.00986 0.01379 Eigenvalues --- 0.01712 0.02016 0.02914 0.02942 0.03601 Eigenvalues --- 0.03872 0.04015 0.04046 0.04172 0.04339 Eigenvalues --- 0.04457 0.04506 0.04527 0.04554 0.04740 Eigenvalues --- 0.04824 0.04864 0.05060 0.05304 0.05538 Eigenvalues --- 0.05615 0.05817 0.06093 0.06312 0.06448 Eigenvalues --- 0.06755 0.06883 0.07239 0.07597 0.07843 Eigenvalues --- 0.08554 0.09716 0.10524 0.10775 0.12029 Eigenvalues --- 0.12152 0.12269 0.12595 0.12759 0.13027 Eigenvalues --- 0.14435 0.14783 0.15174 0.16121 0.16284 Eigenvalues --- 0.17105 0.18000 0.19206 0.20144 0.22119 Eigenvalues --- 0.22974 0.24260 0.24927 0.25450 0.25809 Eigenvalues --- 0.26738 0.27275 0.27577 0.27832 0.29626 Eigenvalues --- 0.30649 0.32531 0.32714 0.32906 0.32920 Eigenvalues --- 0.33127 0.33201 0.33338 0.33406 0.33509 Eigenvalues --- 0.33541 0.33689 0.33798 0.33906 0.33951 Eigenvalues --- 0.34343 0.34424 0.34986 0.35608 0.41513 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 -0.66051 0.56793 0.24761 -0.12163 0.10795 D55 D43 A62 D68 D13 1 -0.09563 0.07676 0.07162 -0.06876 0.06774 RFO step: Lambda0=1.498473592D-07 Lambda=-1.98512872D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14309095 RMS(Int)= 0.03856198 Iteration 2 RMS(Cart)= 0.11689173 RMS(Int)= 0.01257439 Iteration 3 RMS(Cart)= 0.05285812 RMS(Int)= 0.00104847 Iteration 4 RMS(Cart)= 0.00200723 RMS(Int)= 0.00003683 Iteration 5 RMS(Cart)= 0.00000246 RMS(Int)= 0.00003682 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07835 0.00007 0.00000 0.00023 0.00023 2.07858 R2 2.90093 -0.00026 0.00000 -0.00194 -0.00192 2.89900 R3 2.89128 0.00041 0.00000 0.00104 0.00107 2.89234 R4 2.07257 0.00059 0.00000 0.00209 0.00209 2.07467 R5 2.07575 0.00001 0.00000 -0.00029 -0.00029 2.07545 R6 2.07465 -0.00036 0.00000 -0.00101 -0.00101 2.07364 R7 2.90268 -0.00058 0.00000 -0.00167 -0.00169 2.90099 R8 2.91887 -0.00079 0.00000 -0.00217 -0.00220 2.91667 R9 2.07508 -0.00002 0.00000 -0.00021 -0.00021 2.07487 R10 2.07205 0.00009 0.00000 -0.00028 -0.00028 2.07176 R11 2.88995 -0.00026 0.00000 0.00042 0.00041 2.89035 R12 2.07067 -0.00004 0.00000 0.00013 0.00013 2.07080 R13 2.93527 -0.00022 0.00000 0.00217 0.00217 2.93744 R14 2.75054 0.00057 0.00000 0.00438 0.00440 2.75494 R15 2.85731 0.00042 0.00000 -0.00066 -0.00066 2.85664 R16 4.59426 -0.00013 0.00000 -0.03499 -0.03499 4.55927 R17 2.07225 -0.00004 0.00000 0.00043 0.00043 2.07268 R18 2.27784 0.00139 0.00000 -0.01287 -0.01287 2.26498 R19 2.06638 -0.00004 0.00000 -0.00034 -0.00034 2.06604 R20 2.07820 -0.00124 0.00000 -0.00170 -0.00170 2.07650 R21 2.06500 0.00001 0.00000 -0.00035 -0.00035 2.06465 R22 2.07093 0.00002 0.00000 -0.00006 -0.00006 2.07087 R23 2.07261 -0.00009 0.00000 -0.00016 -0.00016 2.07245 R24 2.07005 0.00076 0.00000 0.00095 0.00095 2.07100 R25 2.89359 0.00092 0.00000 0.03179 0.03179 2.92538 R26 2.59589 -0.00041 0.00000 -0.00536 -0.00536 2.59053 R27 2.11491 0.00045 0.00000 0.00182 0.00182 2.11673 R28 2.92180 -0.00127 0.00000 -0.00402 -0.00402 2.91778 R29 2.11801 -0.00028 0.00000 0.00126 0.00126 2.11926 R30 2.07379 0.00046 0.00000 0.00195 0.00195 2.07574 R31 2.07971 -0.00003 0.00000 0.00021 0.00021 2.07992 R32 2.07556 -0.00022 0.00000 -0.00076 -0.00076 2.07480 A1 1.91715 -0.00009 0.00000 0.00050 0.00052 1.91767 A2 1.91609 -0.00007 0.00000 -0.00274 -0.00273 1.91336 A3 1.87460 -0.00002 0.00000 0.00018 0.00017 1.87477 A4 1.92982 0.00019 0.00000 0.00529 0.00525 1.93507 A5 1.92272 -0.00007 0.00000 -0.00245 -0.00244 1.92028 A6 1.90261 0.00006 0.00000 -0.00098 -0.00097 1.90164 A7 1.92828 0.00009 0.00000 0.00013 0.00016 1.92843 A8 1.90000 -0.00015 0.00000 -0.00092 -0.00093 1.89907 A9 1.93282 0.00011 0.00000 0.00220 0.00216 1.93498 A10 1.86365 0.00021 0.00000 -0.00020 -0.00020 1.86344 A11 1.91314 -0.00023 0.00000 0.00216 0.00216 1.91530 A12 1.92475 -0.00003 0.00000 -0.00352 -0.00350 1.92126 A13 1.97957 -0.00015 0.00000 -0.00374 -0.00381 1.97576 A14 1.92916 0.00007 0.00000 -0.00005 -0.00003 1.92913 A15 1.89840 0.00005 0.00000 0.00096 0.00098 1.89937 A16 1.90171 0.00004 0.00000 0.00073 0.00076 1.90247 A17 1.88241 -0.00000 0.00000 0.00119 0.00119 1.88361 A18 1.86881 -0.00000 0.00000 0.00122 0.00121 1.87002 A19 1.95247 0.00055 0.00000 -0.00050 -0.00058 1.95189 A20 1.88649 -0.00010 0.00000 -0.00077 -0.00076 1.88573 A21 1.96134 -0.00088 0.00000 0.00007 0.00012 1.96145 A22 1.88499 -0.00051 0.00000 0.00023 0.00025 1.88525 A23 1.90281 0.00027 0.00000 0.00076 0.00079 1.90361 A24 1.87244 0.00067 0.00000 0.00022 0.00020 1.87264 A25 2.03702 -0.00032 0.00000 -0.00825 -0.00830 2.02873 A26 2.02740 -0.00095 0.00000 -0.00763 -0.00762 2.01978 A27 1.75101 -0.00002 0.00000 0.00570 0.00575 1.75676 A28 2.02427 0.00141 0.00000 0.00567 0.00557 2.02984 A29 1.84626 0.00011 0.00000 0.00434 0.00433 1.85059 A30 1.70314 -0.00036 0.00000 0.00580 0.00579 1.70893 A31 2.02673 -0.00047 0.00000 0.00082 0.00073 2.02747 A32 1.96514 -0.00020 0.00000 -0.00933 -0.00919 1.95595 A33 1.81866 0.00023 0.00000 0.00923 0.00922 1.82788 A34 1.94761 0.00055 0.00000 0.00555 0.00549 1.95310 A35 1.83947 0.00041 0.00000 0.00254 0.00251 1.84198 A36 1.84696 -0.00053 0.00000 -0.00868 -0.00867 1.83829 A37 1.95559 -0.00004 0.00000 -0.00199 -0.00200 1.95360 A38 1.89594 0.00002 0.00000 -0.00296 -0.00297 1.89297 A39 1.93867 0.00009 0.00000 0.00514 0.00514 1.94381 A40 1.89195 -0.00023 0.00000 -0.00340 -0.00342 1.88853 A41 1.90255 -0.00010 0.00000 -0.00087 -0.00087 1.90168 A42 1.87690 0.00027 0.00000 0.00414 0.00413 1.88104 A43 1.93336 0.00023 0.00000 -0.00200 -0.00200 1.93136 A44 1.90883 0.00002 0.00000 -0.00055 -0.00056 1.90827 A45 1.94976 -0.00078 0.00000 0.00934 0.00934 1.95910 A46 1.87593 -0.00001 0.00000 -0.00103 -0.00103 1.87490 A47 1.88425 0.00072 0.00000 -0.00532 -0.00532 1.87893 A48 1.91007 -0.00015 0.00000 -0.00086 -0.00088 1.90919 A49 1.90636 -0.00059 0.00000 -0.06846 -0.06846 1.83791 A50 1.96633 0.00066 0.00000 -0.00198 -0.00197 1.96436 A51 1.97969 -0.00126 0.00000 -0.01456 -0.01456 1.96513 A52 1.97387 0.00057 0.00000 0.00496 0.00495 1.97883 A53 1.86384 -0.00007 0.00000 0.00795 0.00792 1.87176 A54 1.81128 0.00001 0.00000 0.00288 0.00285 1.81413 A55 1.85629 0.00016 0.00000 0.00264 0.00263 1.85892 A56 1.93060 -0.00062 0.00000 -0.01018 -0.01022 1.92038 A57 1.95382 0.00065 0.00000 0.01284 0.01285 1.96667 A58 1.92315 -0.00004 0.00000 -0.00499 -0.00504 1.91811 A59 1.88379 0.00028 0.00000 0.00548 0.00550 1.88929 A60 1.88114 -0.00012 0.00000 -0.00512 -0.00522 1.87592 A61 1.88916 -0.00016 0.00000 0.00176 0.00176 1.89091 A62 3.04418 0.00087 0.00000 0.05085 0.05084 3.09501 A63 3.01751 0.00006 0.00000 0.00966 0.00971 3.02723 D1 0.95624 0.00000 0.00000 -0.00934 -0.00933 0.94691 D2 2.99746 0.00022 0.00000 -0.01005 -0.01004 2.98741 D3 -1.16685 0.00015 0.00000 -0.01363 -0.01363 -1.18048 D4 3.07364 -0.00003 0.00000 -0.00899 -0.00898 3.06466 D5 -1.16833 0.00019 0.00000 -0.00971 -0.00969 -1.17802 D6 0.95054 0.00012 0.00000 -0.01329 -0.01327 0.93727 D7 -1.10535 0.00012 0.00000 -0.00838 -0.00839 -1.11373 D8 0.93587 0.00034 0.00000 -0.00910 -0.00909 0.92677 D9 3.05474 0.00027 0.00000 -0.01268 -0.01268 3.04206 D10 1.24406 -0.00002 0.00000 0.01237 0.01236 1.25642 D11 -1.03165 -0.00019 0.00000 0.01271 0.01272 -1.01893 D12 -3.02485 0.00040 0.00000 0.02202 0.02199 -3.00286 D13 -0.87397 0.00002 0.00000 0.01011 0.01010 -0.86387 D14 3.13351 -0.00014 0.00000 0.01045 0.01046 -3.13922 D15 1.14031 0.00044 0.00000 0.01976 0.01973 1.16004 D16 -2.99012 -0.00005 0.00000 0.01044 0.01044 -2.97968 D17 1.01735 -0.00022 0.00000 0.01078 0.01080 1.02816 D18 -0.97585 0.00037 0.00000 0.02009 0.02007 -0.95578 D19 -0.96250 0.00010 0.00000 -0.00018 -0.00014 -0.96264 D20 -3.10414 0.00011 0.00000 0.00161 0.00164 -3.10250 D21 1.13202 0.00004 0.00000 -0.00041 -0.00039 1.13162 D22 -3.09447 0.00006 0.00000 -0.00325 -0.00322 -3.09769 D23 1.04708 0.00007 0.00000 -0.00145 -0.00144 1.04563 D24 -0.99996 -0.00000 0.00000 -0.00347 -0.00348 -1.00344 D25 1.14172 -0.00003 0.00000 -0.00222 -0.00219 1.13952 D26 -0.99992 -0.00002 0.00000 -0.00042 -0.00042 -1.00034 D27 -3.04695 -0.00009 0.00000 -0.00244 -0.00245 -3.04941 D28 0.82415 0.00019 0.00000 0.02034 0.02033 0.84449 D29 2.89722 -0.00017 0.00000 0.01984 0.01981 2.91704 D30 -1.32310 0.00007 0.00000 0.01965 0.01964 -1.30346 D31 2.98089 0.00020 0.00000 0.01819 0.01820 2.99909 D32 -1.22923 -0.00016 0.00000 0.01769 0.01768 -1.21155 D33 0.83363 0.00008 0.00000 0.01751 0.01751 0.85114 D34 -1.27943 0.00022 0.00000 0.02066 0.02068 -1.25875 D35 0.79364 -0.00014 0.00000 0.02016 0.02016 0.81380 D36 2.85650 0.00010 0.00000 0.01998 0.01998 2.87649 D37 -0.72648 -0.00028 0.00000 -0.02274 -0.02272 -0.74920 D38 3.06920 -0.00101 0.00000 -0.00993 -0.01000 3.05921 D39 1.25713 -0.00030 0.00000 -0.01743 -0.01745 1.23968 D40 -2.80043 -0.00017 0.00000 -0.02165 -0.02160 -2.82204 D41 0.99524 -0.00090 0.00000 -0.00884 -0.00888 0.98637 D42 -0.81683 -0.00018 0.00000 -0.01633 -0.01633 -0.83316 D43 1.45361 -0.00083 0.00000 -0.02244 -0.02240 1.43121 D44 -1.03390 -0.00156 0.00000 -0.00963 -0.00967 -1.04357 D45 -2.84597 -0.00085 0.00000 -0.01712 -0.01713 -2.86310 D46 -2.84669 0.00002 0.00000 0.01645 0.01643 -2.83026 D47 -0.78215 0.00016 0.00000 0.01364 0.01361 -0.76854 D48 1.33513 -0.00053 0.00000 0.01829 0.01827 1.35340 D49 1.26160 -0.00028 0.00000 0.01648 0.01651 1.27811 D50 -2.95704 -0.00013 0.00000 0.01367 0.01369 -2.94335 D51 -0.83976 -0.00082 0.00000 0.01832 0.01835 -0.82141 D52 -0.77555 -0.00018 0.00000 0.01569 0.01569 -0.75986 D53 1.28899 -0.00004 0.00000 0.01288 0.01287 1.30186 D54 -2.87691 -0.00073 0.00000 0.01753 0.01753 -2.85938 D55 0.77300 -0.00011 0.00000 0.00623 0.00618 0.77919 D56 3.05701 -0.00030 0.00000 -0.00114 -0.00112 3.05588 D57 -1.22952 -0.00042 0.00000 -0.00728 -0.00729 -1.23681 D58 -3.02150 -0.00026 0.00000 -0.01154 -0.01159 -3.03310 D59 -0.73750 -0.00045 0.00000 -0.01890 -0.01890 -0.75640 D60 1.25916 -0.00057 0.00000 -0.02504 -0.02507 1.23409 D61 -1.15617 0.00000 0.00000 0.00051 0.00048 -1.15569 D62 1.12783 -0.00019 0.00000 -0.00686 -0.00683 1.12101 D63 3.12449 -0.00031 0.00000 -0.01299 -0.01299 3.11150 D64 -0.75308 0.00010 0.00000 -0.01916 -0.01917 -0.77225 D65 1.33661 -0.00020 0.00000 -0.02657 -0.02658 1.31003 D66 -2.88565 0.00020 0.00000 -0.02032 -0.02033 -2.90598 D67 3.03778 0.00002 0.00000 -0.00122 -0.00120 3.03658 D68 -1.15571 -0.00028 0.00000 -0.00864 -0.00861 -1.16432 D69 0.90521 0.00011 0.00000 -0.00239 -0.00236 0.90285 D70 1.08784 -0.00038 0.00000 -0.01153 -0.01156 1.07629 D71 -3.10565 -0.00067 0.00000 -0.01895 -0.01897 -3.12462 D72 -1.04473 -0.00028 0.00000 -0.01270 -0.01272 -1.05744 D73 2.63781 -0.00099 0.00000 -0.48206 -0.48231 2.15550 D74 -1.51386 -0.00103 0.00000 -0.46350 -0.46345 -1.97732 D75 0.59385 -0.00073 0.00000 -0.47615 -0.47594 0.11791 D76 2.23908 0.00042 0.00000 0.22702 0.22699 2.46608 D77 -1.92401 -0.00012 0.00000 0.22505 0.22508 -1.69893 D78 0.19183 -0.00044 0.00000 0.22127 0.22126 0.41309 D79 1.08868 -0.00038 0.00000 -0.01527 -0.01523 1.07345 D80 -3.09289 -0.00001 0.00000 -0.00668 -0.00668 -3.09957 D81 -0.98957 0.00019 0.00000 0.00066 0.00064 -0.98893 D82 -3.01798 -0.00043 0.00000 -0.02167 -0.02165 -3.03963 D83 -0.91636 -0.00007 0.00000 -0.01308 -0.01310 -0.92946 D84 1.18696 0.00014 0.00000 -0.00574 -0.00578 1.18118 D85 -1.09192 -0.00038 0.00000 -0.01391 -0.01387 -1.10579 D86 1.00969 -0.00002 0.00000 -0.00532 -0.00532 1.00438 D87 3.11301 0.00018 0.00000 0.00203 0.00200 3.11502 Item Value Threshold Converged? Maximum Force 0.001563 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 1.082105 0.001800 NO RMS Displacement 0.259397 0.001200 NO Predicted change in Energy=-1.755620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139099 0.048806 -0.122324 2 1 0 -0.286803 0.065615 0.967520 3 6 0 1.359744 -0.005602 -0.444707 4 1 0 1.833481 -0.851625 0.071086 5 1 0 1.484033 -0.181085 -1.520754 6 6 0 2.053844 1.302606 -0.040399 7 6 0 1.409498 2.553854 -0.673957 8 6 0 -0.111130 2.555839 -0.509389 9 6 0 -0.786887 1.286309 -0.748085 10 1 0 -1.859634 1.345967 -0.527498 11 6 0 -0.822602 3.796008 -1.000242 12 1 0 -0.308142 4.710496 -0.693076 13 1 0 -0.849877 3.769802 -2.098429 14 1 0 -1.854061 3.831490 -0.641727 15 1 0 1.807055 3.436928 -0.161169 16 6 0 1.757282 2.699531 -2.181955 17 1 0 1.567239 3.722655 -2.525466 18 1 0 2.824851 2.496505 -2.329659 19 1 0 1.167819 2.022843 -2.810986 20 1 0 3.117872 1.273165 -0.309697 21 1 0 1.999124 1.410019 1.049284 22 1 0 -0.639396 -0.849150 -0.507926 23 1 0 -0.716318 1.102345 -1.930353 24 8 0 -0.655514 0.680191 -3.418484 25 6 0 -1.948893 0.749712 -3.867449 26 1 0 -2.020270 1.148934 -4.911579 27 6 0 -2.656496 -0.622543 -3.852728 28 1 0 -2.705124 -1.009768 -2.825961 29 1 0 -3.680942 -0.576131 -4.252447 30 1 0 -2.084685 -1.344300 -4.450696 31 1 0 -2.591403 1.446014 -3.267424 32 35 0 -0.303023 2.977922 1.858304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099937 0.000000 3 C 1.534086 2.170386 0.000000 4 H 2.176983 2.478009 1.098282 0.000000 5 H 2.154766 3.064022 1.097324 1.762297 0.000000 6 C 2.527395 2.832786 1.535139 2.168341 2.171975 7 C 2.996284 3.429755 2.570184 3.511714 2.864003 8 C 2.536891 2.900575 2.954426 3.966015 3.325381 9 C 1.530562 2.164136 2.523708 3.479675 2.812000 10 H 2.192494 2.519559 3.492561 4.338987 3.807697 11 C 3.908892 4.251471 4.418540 5.459214 4.626961 12 H 4.699541 4.932844 5.008504 6.008967 5.274894 13 H 4.272705 4.841291 4.676634 5.767564 4.624971 14 H 4.185639 4.384950 5.009055 6.003135 5.293045 15 H 3.907479 4.126006 3.483030 4.294919 3.878509 16 C 3.855475 4.586392 3.239416 4.206270 2.968131 17 H 4.709974 5.386314 4.274637 5.266594 4.031818 18 H 4.432669 5.144221 3.458342 4.237495 3.101872 19 H 3.582423 4.497085 3.122611 4.124561 2.573322 20 H 3.484540 3.831614 2.178185 2.511849 2.500186 21 H 2.792412 2.653218 2.155180 2.469684 3.066273 22 H 1.097866 1.771457 2.170744 2.539760 2.445626 23 H 2.170736 3.107566 2.782934 3.784869 2.580021 24 O 3.395585 4.444174 3.657174 4.551774 2.986777 25 C 4.218125 5.158242 4.820035 5.690579 4.261260 26 H 5.261753 6.224331 5.719300 6.609128 5.054382 27 C 4.550154 5.415145 5.303339 5.967301 4.772522 28 H 3.874882 4.625497 4.816832 5.386727 4.465347 29 H 5.476597 6.259400 6.342941 7.012681 5.856209 30 H 4.945791 5.880248 5.450151 6.003438 4.761658 31 H 4.225830 5.015121 5.068183 6.000366 4.723081 32 Br 3.539700 3.045536 4.119475 4.735423 4.958924 6 7 8 9 10 6 C 0.000000 7 C 1.543438 0.000000 8 C 2.545124 1.529508 0.000000 9 C 2.927600 2.536981 1.457851 0.000000 10 H 3.943913 3.488217 2.126354 1.096815 0.000000 11 C 3.925849 2.575204 1.511671 2.522587 2.702151 12 H 4.197461 2.757128 2.171428 3.457930 3.708719 13 H 4.330605 2.934693 2.131784 2.827566 3.059805 14 H 4.693460 3.504883 2.163933 2.761904 2.488152 15 H 2.151934 1.095821 2.139394 3.420258 4.236852 16 C 2.574026 1.554424 2.511790 3.244376 4.201362 17 H 3.502711 2.195237 2.871054 3.825804 4.624282 18 H 2.694543 2.178959 3.454980 4.124391 5.149361 19 H 2.996654 2.215236 2.686474 2.935799 3.852005 20 H 1.097972 2.165962 3.480170 3.929313 4.982800 21 H 1.096331 2.150716 2.862785 3.317785 4.168975 22 H 3.478819 3.975672 3.445725 2.153977 2.511554 23 H 3.359439 2.864349 2.120857 1.198574 1.826069 24 O 4.374869 3.912455 3.503889 2.741472 3.201713 25 C 5.565421 4.973138 4.232733 3.371739 3.393930 26 H 6.352198 5.629790 5.000347 4.344512 4.391446 27 C 6.358251 6.060230 5.268673 4.096091 3.945526 28 H 5.979482 5.853258 4.980850 3.642687 3.398128 29 H 7.359265 6.965269 6.046758 4.911700 4.570217 30 H 6.601838 6.455128 5.885568 4.723739 4.762318 31 H 5.657966 4.894955 3.871721 3.103039 2.837726 32 Br 3.459274 3.086245 2.412664 3.144669 3.283041 11 12 13 14 15 11 C 0.000000 12 H 1.093302 0.000000 13 H 1.098838 1.775781 0.000000 14 H 1.092566 1.779088 1.770359 0.000000 15 H 2.783537 2.525660 3.305007 3.713541 0.000000 16 C 3.042123 3.244490 2.819528 4.086005 2.151699 17 H 2.836024 2.801881 2.455003 3.907124 2.393544 18 H 4.093894 4.170827 3.895944 5.150099 2.573452 19 H 3.222528 3.726591 2.762373 4.136260 3.070796 20 H 4.729579 4.868243 5.017548 5.601373 2.534200 21 H 4.225593 4.387761 4.857312 4.854902 2.368639 22 H 4.674766 5.572582 4.889655 4.837531 4.947305 23 H 2.851705 3.836172 2.676082 3.225407 3.866225 24 O 3.947674 4.877692 3.365415 4.367789 4.926859 25 C 4.332358 5.334465 3.668544 4.462245 5.921552 26 H 4.872368 5.780301 4.019028 5.045331 6.515345 27 C 5.569869 6.628686 5.063017 5.549130 7.073203 28 H 5.474726 6.558669 5.178372 5.378937 6.872698 29 H 6.153256 7.210641 5.616214 5.983471 7.934817 30 H 6.318328 7.344139 5.762982 6.430415 7.510381 31 H 3.713657 4.743142 3.130408 3.623321 5.740992 32 Br 3.018362 3.084052 4.072082 3.063405 2.956583 16 17 18 19 20 16 C 0.000000 17 H 1.095856 0.000000 18 H 1.096694 1.767306 0.000000 19 H 1.095926 1.769300 1.789354 0.000000 20 H 2.718653 3.648848 2.379636 3.259013 0.000000 21 H 3.487440 4.279446 3.644110 3.996036 1.765547 22 H 4.597780 5.462702 5.149090 4.101031 4.319789 23 H 2.955165 3.526304 3.826617 2.274379 4.166139 24 O 3.380580 3.872299 4.073999 2.344421 4.924897 25 C 4.514246 4.796092 5.310811 3.528579 6.213188 26 H 4.911730 5.018744 5.653092 3.916646 6.898786 27 C 5.771403 6.203412 6.487940 4.765362 7.034920 28 H 5.838383 6.382728 6.566650 4.919008 6.741709 29 H 6.677663 7.000389 7.447386 5.687087 8.073973 30 H 6.021667 6.535832 6.584385 4.960351 7.146019 31 H 4.654097 4.798740 5.596315 3.830511 6.432250 32 Br 4.543793 4.823894 5.249228 4.987767 4.394195 21 22 23 24 25 21 H 0.000000 22 H 3.806643 0.000000 23 H 4.043083 2.416102 0.000000 24 O 5.247923 3.287931 1.548045 0.000000 25 C 6.340119 3.944304 2.322914 1.370851 0.000000 26 H 7.194135 5.029047 3.254254 2.076442 1.120125 27 C 7.059449 3.912511 3.230334 2.426853 1.544022 28 H 6.557655 3.109070 3.036196 2.721755 2.179989 29 H 8.019744 4.831872 4.122912 3.380393 2.214967 30 H 7.383330 4.228413 3.769700 2.684504 2.177959 31 H 6.301445 4.085699 2.328479 2.087336 1.121466 32 Br 2.900468 4.512058 4.247649 5.766134 6.360664 26 27 28 29 30 26 H 0.000000 27 C 2.159649 0.000000 28 H 3.078770 1.098434 0.000000 29 H 2.483574 1.100645 1.781888 0.000000 30 H 2.536293 1.097938 1.771051 1.782533 0.000000 31 H 1.765700 2.150755 2.497736 2.499288 3.072906 32 Br 7.219795 7.149690 6.604096 7.834725 7.852350 31 32 31 H 0.000000 32 Br 5.818634 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366638 0.324504 -1.765965 2 1 0 0.523005 -0.030273 -2.306825 3 6 0 -0.244192 1.828702 -1.490618 4 1 0 -0.055939 2.376313 -2.423841 5 1 0 -1.200276 2.195096 -1.095930 6 6 0 0.883024 2.110967 -0.487442 7 6 0 0.729934 1.329843 0.834907 8 6 0 0.444015 -0.152625 0.590092 9 6 0 -0.520285 -0.458235 -0.459698 10 1 0 -0.607175 -1.537638 -0.633886 11 6 0 0.388032 -1.022715 1.824984 12 1 0 1.204993 -0.802226 2.517274 13 1 0 -0.561968 -0.831049 2.342873 14 1 0 0.418681 -2.083743 1.566180 15 1 0 1.674188 1.406457 1.385669 16 6 0 -0.384650 1.918543 1.744505 17 1 0 -0.267516 1.567444 2.775964 18 1 0 -0.302119 3.012038 1.758457 19 1 0 -1.388105 1.633684 1.408370 20 1 0 0.939825 3.184470 -0.264044 21 1 0 1.839461 1.824000 -0.940012 22 1 0 -1.238634 0.128824 -2.403651 23 1 0 -1.585258 -0.120649 -0.025592 24 8 0 -3.019571 0.321520 0.353453 25 6 0 -3.731197 -0.841556 0.495147 26 1 0 -4.455867 -0.800518 1.348287 27 6 0 -4.536027 -1.202675 -0.772073 28 1 0 -3.854297 -1.357589 -1.619306 29 1 0 -5.140962 -2.113415 -0.645474 30 1 0 -5.207964 -0.375559 -1.036359 31 1 0 -3.088817 -1.730625 0.728794 32 35 0 2.586835 -0.889306 -0.238503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9167517 0.3473060 0.3268567 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1079.4821486756 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.995240 0.096300 -0.014540 -0.003447 Ang= 11.18 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14678832. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 1292. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2212 2211. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 170. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-13 for 1460 1414. Error on total polarization charges = 0.01140 SCF Done: E(RB3LYP) = -3040.12910771 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19764375D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262588. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.48D+02 1.51D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.38D+01 1.10D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.85D-01 1.19D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.75D-03 6.45D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.63D-06 2.90D-04. 53 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.76D-09 5.33D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.81D-12 1.21D-07. 1 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.34D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 537 with 99 vectors. Isotropic polarizability for W= 0.000000 205.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.000184995 0.000089192 0.000201713 2 1 0.000146399 -0.000002962 -0.000007496 3 6 0.000228177 -0.000074383 -0.000126258 4 1 0.000080005 0.000048570 0.000071837 5 1 -0.000238893 0.000025554 -0.000496693 6 6 0.000074980 -0.000062412 -0.000064499 7 6 0.000037768 -0.000072109 -0.000016984 8 6 0.000136842 -0.000294575 0.000331034 9 6 -0.000085911 -0.000276327 0.000649803 10 1 0.000175102 0.000601795 0.000030386 11 6 -0.000091552 0.000206159 -0.000118822 12 1 -0.000058297 0.000056056 0.000055404 13 1 0.000195246 0.000127178 0.000238937 14 1 -0.000132145 -0.000130028 0.000075743 15 1 -0.000041859 0.000033170 -0.000108050 16 6 -0.000348374 0.000250269 -0.000116425 17 1 0.000058596 -0.000011419 0.000041719 18 1 -0.000118249 -0.000121130 -0.000106612 19 1 0.000652316 -0.000264422 0.000548373 20 1 0.000056151 0.000086484 0.000004704 21 1 0.000065306 0.000098976 0.000034611 22 1 0.000186214 -0.000094893 0.000113207 23 1 0.000114790 0.000294505 -0.000337479 24 8 0.000617583 0.001305746 0.000886517 25 6 0.000652061 -0.001601534 0.000077702 26 1 -0.000317991 -0.000253888 -0.000040173 27 6 -0.000877780 0.000852119 -0.000817634 28 1 -0.000459886 -0.000365141 -0.000404980 29 1 -0.000090296 -0.000177453 0.000073092 30 1 -0.000131614 -0.000132600 -0.000088876 31 1 -0.000232230 -0.000064163 -0.000349812 32 35 -0.000067466 -0.000076334 -0.000233990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601534 RMS 0.000357224 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004566064 RMS 0.000567039 Search for a saddle point. Step number 45 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 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 --- -0.02710 -0.01597 -0.00321 -0.00087 0.00261 Eigenvalues --- 0.00351 0.00393 0.00415 0.00537 0.01152 Eigenvalues --- 0.01392 0.01740 0.02292 0.02891 0.03669 Eigenvalues --- 0.03874 0.04014 0.04065 0.04271 0.04315 Eigenvalues --- 0.04441 0.04479 0.04542 0.04702 0.04812 Eigenvalues --- 0.04838 0.04979 0.05101 0.05367 0.05521 Eigenvalues --- 0.05569 0.05849 0.06198 0.06400 0.06706 Eigenvalues --- 0.06931 0.07140 0.07323 0.07638 0.07901 Eigenvalues --- 0.08586 0.08967 0.10091 0.10760 0.11759 Eigenvalues --- 0.12186 0.12402 0.12539 0.12584 0.13594 Eigenvalues --- 0.13973 0.14629 0.15157 0.16208 0.16693 Eigenvalues --- 0.17037 0.17810 0.19238 0.20988 0.22524 Eigenvalues --- 0.23983 0.24339 0.24912 0.25870 0.26639 Eigenvalues --- 0.26986 0.27491 0.27671 0.27824 0.29626 Eigenvalues --- 0.30614 0.32486 0.32771 0.32870 0.32932 Eigenvalues --- 0.33058 0.33317 0.33338 0.33405 0.33493 Eigenvalues --- 0.33571 0.33687 0.33814 0.33861 0.33932 Eigenvalues --- 0.34410 0.34473 0.34972 0.35161 0.43104 Eigenvectors required to have negative eigenvalues: A63 A62 R25 A33 D60 1 0.44035 0.39691 0.31373 0.29488 -0.24703 D63 D57 R16 D75 A35 1 -0.20899 -0.19140 -0.18669 -0.15926 -0.14817 RFO step: Lambda0=1.875916670D-05 Lambda=-1.60001385D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.12249241 RMS(Int)= 0.00920402 Iteration 2 RMS(Cart)= 0.02919766 RMS(Int)= 0.00048096 Iteration 3 RMS(Cart)= 0.00068057 RMS(Int)= 0.00040110 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00040110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07858 -0.00002 0.00000 -0.00088 -0.00088 2.07770 R2 2.89900 0.00042 0.00000 0.00098 0.00090 2.89990 R3 2.89234 0.00024 0.00000 0.00161 0.00160 2.89394 R4 2.07467 -0.00006 0.00000 -0.00002 -0.00002 2.07464 R5 2.07545 0.00003 0.00000 0.00020 0.00020 2.07566 R6 2.07364 0.00045 0.00000 -0.00068 -0.00068 2.07296 R7 2.90099 0.00020 0.00000 0.00153 0.00166 2.90265 R8 2.91667 -0.00034 0.00000 -0.00033 -0.00032 2.91635 R9 2.07487 0.00005 0.00000 -0.00005 -0.00005 2.07482 R10 2.07176 0.00005 0.00000 0.00023 0.00023 2.07200 R11 2.89035 0.00015 0.00000 0.00294 0.00301 2.89336 R12 2.07080 -0.00004 0.00000 0.00048 0.00048 2.07128 R13 2.93744 -0.00030 0.00000 -0.00062 -0.00062 2.93682 R14 2.75494 -0.00001 0.00000 0.03614 0.03603 2.79097 R15 2.85664 0.00020 0.00000 0.00635 0.00635 2.86300 R16 4.55927 -0.00024 0.00000 -0.16002 -0.16002 4.39925 R17 2.07268 -0.00013 0.00000 0.00030 0.00030 2.07298 R18 2.26498 0.00094 0.00000 -0.06662 -0.06657 2.19840 R19 2.06604 0.00003 0.00000 0.00011 0.00011 2.06615 R20 2.07650 -0.00023 0.00000 -0.00101 -0.00101 2.07549 R21 2.06465 0.00014 0.00000 0.00019 0.00019 2.06484 R22 2.07087 -0.00004 0.00000 0.00048 0.00048 2.07135 R23 2.07245 -0.00007 0.00000 0.00027 0.00027 2.07273 R24 2.07100 -0.00050 0.00000 0.00334 0.00334 2.07434 R25 2.92538 0.00072 0.00000 0.18207 0.18204 3.10742 R26 2.59053 0.00176 0.00000 -0.01033 -0.01033 2.58020 R27 2.11673 -0.00004 0.00000 0.00707 0.00707 2.12380 R28 2.91778 0.00059 0.00000 0.00266 0.00266 2.92044 R29 2.11926 -0.00010 0.00000 0.00690 0.00690 2.12617 R30 2.07574 -0.00022 0.00000 -0.00244 -0.00244 2.07330 R31 2.07992 0.00004 0.00000 0.00060 0.00060 2.08052 R32 2.07480 0.00007 0.00000 0.00085 0.00085 2.07565 A1 1.91767 -0.00007 0.00000 0.00547 0.00539 1.92306 A2 1.91336 0.00017 0.00000 0.01050 0.01064 1.92400 A3 1.87477 -0.00002 0.00000 0.00055 0.00053 1.87530 A4 1.93507 -0.00013 0.00000 -0.01170 -0.01185 1.92322 A5 1.92028 -0.00004 0.00000 -0.00135 -0.00123 1.91905 A6 1.90164 0.00010 0.00000 -0.00307 -0.00316 1.89848 A7 1.92843 0.00003 0.00000 0.00164 0.00174 1.93018 A8 1.89907 -0.00013 0.00000 -0.01213 -0.01209 1.88698 A9 1.93498 0.00003 0.00000 0.00608 0.00586 1.94083 A10 1.86344 0.00010 0.00000 0.00728 0.00725 1.87070 A11 1.91530 -0.00020 0.00000 -0.00304 -0.00305 1.91225 A12 1.92126 0.00018 0.00000 0.00010 0.00024 1.92149 A13 1.97576 -0.00014 0.00000 -0.00121 -0.00121 1.97455 A14 1.92913 0.00019 0.00000 -0.00093 -0.00097 1.92816 A15 1.89937 0.00003 0.00000 0.00244 0.00246 1.90184 A16 1.90247 -0.00008 0.00000 -0.00308 -0.00305 1.89942 A17 1.88361 0.00006 0.00000 0.00474 0.00470 1.88830 A18 1.87002 -0.00005 0.00000 -0.00185 -0.00184 1.86818 A19 1.95189 0.00019 0.00000 0.00095 0.00098 1.95287 A20 1.88573 0.00016 0.00000 0.00438 0.00446 1.89019 A21 1.96145 -0.00053 0.00000 -0.00825 -0.00835 1.95311 A22 1.88525 -0.00015 0.00000 -0.00094 -0.00097 1.88427 A23 1.90361 0.00024 0.00000 -0.00064 -0.00064 1.90297 A24 1.87264 0.00010 0.00000 0.00498 0.00500 1.87764 A25 2.02873 0.00012 0.00000 -0.00983 -0.01012 2.01860 A26 2.01978 -0.00006 0.00000 -0.00302 -0.00320 2.01658 A27 1.75676 0.00011 0.00000 0.01984 0.01998 1.77673 A28 2.02984 -0.00004 0.00000 -0.00412 -0.00409 2.02576 A29 1.85059 -0.00005 0.00000 -0.00237 -0.00232 1.84827 A30 1.70893 -0.00009 0.00000 0.00890 0.00885 1.71778 A31 2.02747 -0.00016 0.00000 -0.01177 -0.01187 2.01559 A32 1.95595 0.00051 0.00000 0.00270 0.00375 1.95969 A33 1.82788 -0.00015 0.00000 -0.02955 -0.02889 1.79900 A34 1.95310 -0.00041 0.00000 -0.01483 -0.01619 1.93692 A35 1.84198 0.00015 0.00000 0.01964 0.01891 1.86089 A36 1.83829 0.00007 0.00000 0.04034 0.04029 1.87858 A37 1.95360 0.00009 0.00000 -0.00377 -0.00377 1.94983 A38 1.89297 0.00003 0.00000 0.01200 0.01200 1.90498 A39 1.94381 -0.00017 0.00000 -0.00289 -0.00291 1.94090 A40 1.88853 -0.00008 0.00000 -0.00517 -0.00516 1.88337 A41 1.90168 0.00003 0.00000 -0.00027 -0.00029 1.90140 A42 1.88104 0.00010 0.00000 0.00021 0.00020 1.88124 A43 1.93136 0.00016 0.00000 0.00176 0.00176 1.93312 A44 1.90827 0.00010 0.00000 -0.00217 -0.00219 1.90608 A45 1.95910 -0.00040 0.00000 -0.00706 -0.00707 1.95203 A46 1.87490 -0.00003 0.00000 -0.00071 -0.00071 1.87419 A47 1.87893 0.00033 0.00000 0.00936 0.00937 1.88830 A48 1.90919 -0.00016 0.00000 -0.00081 -0.00084 1.90835 A49 1.83791 0.00457 0.00000 0.03255 0.03255 1.87046 A50 1.96436 -0.00088 0.00000 0.00874 0.00878 1.97314 A51 1.96513 0.00368 0.00000 0.01061 0.01062 1.97575 A52 1.97883 -0.00081 0.00000 0.00859 0.00862 1.98744 A53 1.87176 -0.00185 0.00000 -0.01318 -0.01325 1.85851 A54 1.81413 0.00029 0.00000 -0.00789 -0.00805 1.80608 A55 1.85892 -0.00075 0.00000 -0.01014 -0.01021 1.84870 A56 1.92038 0.00088 0.00000 -0.00186 -0.00186 1.91852 A57 1.96667 0.00005 0.00000 0.00114 0.00114 1.96781 A58 1.91811 0.00009 0.00000 0.00134 0.00134 1.91945 A59 1.88929 -0.00054 0.00000 -0.00328 -0.00328 1.88600 A60 1.87592 -0.00034 0.00000 0.00140 0.00140 1.87732 A61 1.89091 -0.00019 0.00000 0.00127 0.00127 1.89218 A62 3.09501 -0.00186 0.00000 -0.13274 -0.13186 2.96315 A63 3.02723 0.00119 0.00000 -0.00566 -0.00489 3.02234 D1 0.94691 -0.00006 0.00000 0.01280 0.01284 0.95974 D2 2.98741 0.00000 0.00000 0.01538 0.01545 3.00287 D3 -1.18048 0.00016 0.00000 0.01142 0.01152 -1.16896 D4 3.06466 0.00003 0.00000 0.02196 0.02196 3.08662 D5 -1.17802 0.00009 0.00000 0.02454 0.02458 -1.15344 D6 0.93727 0.00025 0.00000 0.02058 0.02065 0.95792 D7 -1.11373 0.00004 0.00000 0.00964 0.00965 -1.10408 D8 0.92677 0.00010 0.00000 0.01222 0.01227 0.93904 D9 3.04206 0.00025 0.00000 0.00826 0.00834 3.05040 D10 1.25642 -0.00013 0.00000 -0.02602 -0.02616 1.23025 D11 -1.01893 0.00011 0.00000 0.00421 0.00465 -1.01428 D12 -3.00286 -0.00013 0.00000 -0.02796 -0.02812 -3.03098 D13 -0.86387 -0.00008 0.00000 -0.03223 -0.03220 -0.89607 D14 -3.13922 0.00016 0.00000 -0.00201 -0.00138 -3.14060 D15 1.16004 -0.00007 0.00000 -0.03417 -0.03416 1.12588 D16 -2.97968 -0.00000 0.00000 -0.02114 -0.02127 -3.00095 D17 1.02816 0.00024 0.00000 0.00908 0.00955 1.03770 D18 -0.95578 0.00000 0.00000 -0.02308 -0.02323 -0.97900 D19 -0.96264 -0.00010 0.00000 -0.00200 -0.00196 -0.96459 D20 -3.10250 -0.00003 0.00000 0.00358 0.00359 -3.09890 D21 1.13162 -0.00010 0.00000 0.00490 0.00492 1.13654 D22 -3.09769 -0.00002 0.00000 -0.00605 -0.00599 -3.10368 D23 1.04563 0.00005 0.00000 -0.00047 -0.00043 1.04520 D24 -1.00344 -0.00002 0.00000 0.00085 0.00089 -1.00255 D25 1.13952 -0.00012 0.00000 -0.01317 -0.01314 1.12638 D26 -1.00034 -0.00006 0.00000 -0.00759 -0.00759 -1.00793 D27 -3.04941 -0.00012 0.00000 -0.00627 -0.00627 -3.05567 D28 0.84449 -0.00010 0.00000 -0.00306 -0.00304 0.84144 D29 2.91704 -0.00007 0.00000 -0.00086 -0.00081 2.91622 D30 -1.30346 -0.00016 0.00000 0.00322 0.00325 -1.30021 D31 2.99909 -0.00001 0.00000 -0.00738 -0.00737 2.99171 D32 -1.21155 0.00001 0.00000 -0.00519 -0.00514 -1.21669 D33 0.85114 -0.00008 0.00000 -0.00110 -0.00108 0.85006 D34 -1.25875 -0.00008 0.00000 -0.00863 -0.00862 -1.26738 D35 0.81380 -0.00005 0.00000 -0.00643 -0.00639 0.80741 D36 2.87649 -0.00015 0.00000 -0.00234 -0.00233 2.87415 D37 -0.74920 0.00005 0.00000 -0.01338 -0.01319 -0.76239 D38 3.05921 0.00004 0.00000 0.01210 0.01220 3.07141 D39 1.23968 0.00011 0.00000 -0.00803 -0.00794 1.23174 D40 -2.82204 -0.00015 0.00000 -0.01873 -0.01863 -2.84067 D41 0.98637 -0.00017 0.00000 0.00674 0.00677 0.99313 D42 -0.83316 -0.00010 0.00000 -0.01338 -0.01338 -0.84654 D43 1.43121 -0.00032 0.00000 -0.02378 -0.02368 1.40753 D44 -1.04357 -0.00033 0.00000 0.00170 0.00171 -1.04186 D45 -2.86310 -0.00026 0.00000 -0.01843 -0.01843 -2.88153 D46 -2.83026 -0.00002 0.00000 -0.01369 -0.01369 -2.84395 D47 -0.76854 0.00011 0.00000 -0.01484 -0.01485 -0.78338 D48 1.35340 -0.00029 0.00000 -0.02206 -0.02205 1.33135 D49 1.27811 -0.00007 0.00000 -0.00864 -0.00865 1.26946 D50 -2.94335 0.00006 0.00000 -0.00979 -0.00981 -2.95316 D51 -0.82141 -0.00034 0.00000 -0.01701 -0.01702 -0.83842 D52 -0.75986 -0.00007 0.00000 -0.00991 -0.00990 -0.76976 D53 1.30186 0.00005 0.00000 -0.01106 -0.01105 1.29081 D54 -2.85938 -0.00034 0.00000 -0.01828 -0.01826 -2.87764 D55 0.77919 -0.00007 0.00000 0.03263 0.03249 0.81168 D56 3.05588 0.00012 0.00000 0.01077 0.01151 3.06739 D57 -1.23681 0.00010 0.00000 0.06234 0.06200 -1.17481 D58 -3.03310 -0.00006 0.00000 0.00741 0.00729 -3.02581 D59 -0.75640 0.00013 0.00000 -0.01445 -0.01370 -0.77010 D60 1.23409 0.00010 0.00000 0.03712 0.03680 1.27089 D61 -1.15569 -0.00022 0.00000 0.01481 0.01466 -1.14102 D62 1.12101 -0.00003 0.00000 -0.00705 -0.00632 1.11469 D63 3.11150 -0.00006 0.00000 0.04451 0.04417 -3.12751 D64 -0.77225 -0.00006 0.00000 -0.02827 -0.02834 -0.80060 D65 1.31003 -0.00009 0.00000 -0.02918 -0.02926 1.28077 D66 -2.90598 -0.00005 0.00000 -0.02312 -0.02320 -2.92919 D67 3.03658 -0.00014 0.00000 -0.00056 -0.00050 3.03608 D68 -1.16432 -0.00016 0.00000 -0.00146 -0.00142 -1.16574 D69 0.90285 -0.00012 0.00000 0.00459 0.00464 0.90749 D70 1.07629 -0.00001 0.00000 -0.00159 -0.00155 1.07474 D71 -3.12462 -0.00004 0.00000 -0.00249 -0.00247 -3.12708 D72 -1.05744 0.00001 0.00000 0.00356 0.00359 -1.05385 D73 2.15550 0.00069 0.00000 0.17136 0.17000 2.32550 D74 -1.97732 -0.00011 0.00000 0.11666 0.11437 -1.86295 D75 0.11791 -0.00009 0.00000 0.16971 0.17336 0.29127 D76 2.46608 -0.00070 0.00000 0.02618 0.02615 2.49223 D77 -1.69893 -0.00106 0.00000 0.02321 0.02321 -1.67572 D78 0.41309 0.00012 0.00000 0.02424 0.02428 0.43737 D79 1.07345 0.00036 0.00000 0.01755 0.01755 1.09100 D80 -3.09957 0.00033 0.00000 0.01282 0.01282 -3.08675 D81 -0.98893 0.00018 0.00000 0.01615 0.01615 -0.97278 D82 -3.03963 0.00034 0.00000 0.02620 0.02613 -3.01349 D83 -0.92946 0.00031 0.00000 0.02147 0.02140 -0.90806 D84 1.18118 0.00017 0.00000 0.02480 0.02473 1.20591 D85 -1.10579 -0.00047 0.00000 0.00701 0.00707 -1.09872 D86 1.00438 -0.00050 0.00000 0.00228 0.00234 1.00672 D87 3.11502 -0.00065 0.00000 0.00561 0.00567 3.12069 Item Value Threshold Converged? Maximum Force 0.004566 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.743411 0.001800 NO RMS Displacement 0.145928 0.001200 NO Predicted change in Energy=-1.724021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140413 0.067002 -0.034674 2 1 0 -0.210462 0.091702 1.062283 3 6 0 1.329765 0.004654 -0.470066 4 1 0 1.836917 -0.847159 0.002872 5 1 0 1.357742 -0.162544 -1.553852 6 6 0 2.069162 1.303960 -0.117310 7 6 0 1.392552 2.563484 -0.698231 8 6 0 -0.113328 2.581371 -0.422058 9 6 0 -0.818095 1.301323 -0.636679 10 1 0 -1.872851 1.380160 -0.345771 11 6 0 -0.845544 3.828398 -0.873845 12 1 0 -0.310683 4.737860 -0.587071 13 1 0 -0.932172 3.818544 -1.968682 14 1 0 -1.855881 3.865486 -0.459395 15 1 0 1.834702 3.444087 -0.218207 16 6 0 1.628716 2.694878 -2.228648 17 1 0 1.414913 3.714768 -2.568602 18 1 0 2.683269 2.489985 -2.449996 19 1 0 0.996261 2.003430 -2.800342 20 1 0 3.107299 1.263651 -0.472467 21 1 0 2.106601 1.407785 0.973575 22 1 0 -0.671284 -0.830435 -0.378281 23 1 0 -0.782727 1.089616 -1.780051 24 8 0 -0.580694 0.489374 -3.297569 25 6 0 -1.763019 0.659411 -3.958982 26 1 0 -1.626873 0.929811 -5.041306 27 6 0 -2.662671 -0.596842 -3.930633 28 1 0 -2.940285 -0.834610 -2.896167 29 1 0 -3.588943 -0.470325 -4.512126 30 1 0 -2.115194 -1.459625 -4.333534 31 1 0 -2.393435 1.499693 -3.556001 32 35 0 -0.171801 2.964460 1.873443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099469 0.000000 3 C 1.534561 2.174390 0.000000 4 H 2.178746 2.489091 1.098389 0.000000 5 H 2.145941 3.060730 1.096964 1.766833 0.000000 6 C 2.533597 2.838608 1.536015 2.166955 2.172649 7 C 3.003782 3.432021 2.569749 3.510198 2.857363 8 C 2.544180 2.900200 2.953692 3.967221 3.312715 9 C 1.531408 2.172297 2.514441 3.474780 2.778198 10 H 2.196021 2.531063 3.487724 4.341069 3.778376 11 C 3.917846 4.256151 4.417695 5.461233 4.609175 12 H 4.706489 4.931247 5.010788 6.012708 5.266143 13 H 4.294337 4.857671 4.680594 5.772665 4.611382 14 H 4.189474 4.389118 5.005445 6.004954 5.267849 15 H 3.916563 4.130477 3.485412 4.296938 3.875465 16 C 3.853449 4.581412 3.227893 4.191547 2.948498 17 H 4.705956 5.380686 4.263338 5.253737 4.008308 18 H 4.435967 5.144079 3.453833 4.227222 3.097742 19 H 3.562401 4.475574 3.088125 4.085410 2.525044 20 H 3.488734 3.838810 2.178235 2.509051 2.502873 21 H 2.804164 2.666220 2.157858 2.469771 3.068324 22 H 1.097854 1.771417 2.170253 2.537052 2.438236 23 H 2.122416 3.066298 2.712163 3.713819 2.490117 24 O 3.319446 4.393577 3.446676 4.303960 2.687578 25 C 4.287656 5.286382 4.708137 5.561078 4.024850 26 H 5.293426 6.321586 5.522125 6.371750 4.718422 27 C 4.688387 5.605055 5.317600 5.981758 4.690568 28 H 4.103697 4.896868 4.982335 5.588045 4.552639 29 H 5.677028 6.542480 6.384163 7.068746 5.771985 30 H 4.970970 5.928698 5.379427 5.899044 4.633609 31 H 4.419101 5.298713 5.061656 6.005762 4.565410 32 Br 3.469461 2.985334 4.062905 4.697066 4.885081 6 7 8 9 10 6 C 0.000000 7 C 1.543266 0.000000 8 C 2.547139 1.531100 0.000000 9 C 2.933599 2.546330 1.476917 0.000000 10 H 3.949363 3.491037 2.131818 1.096974 0.000000 11 C 3.929458 2.576804 1.515034 2.538328 2.707045 12 H 4.204284 2.764286 2.171778 3.474149 3.711164 13 H 4.331133 2.931478 2.143163 2.850201 3.076432 14 H 4.699404 3.507787 2.164910 2.771887 2.487980 15 H 2.155295 1.096076 2.140247 3.435679 4.245235 16 C 2.566398 1.554097 2.512245 3.234695 4.187444 17 H 3.499839 2.196416 2.868408 3.813577 4.604429 18 H 2.687974 2.177162 3.455697 4.118323 5.139815 19 H 2.973051 2.211239 2.687274 2.909687 3.826903 20 H 1.097948 2.163536 3.480139 3.929008 4.983123 21 H 1.096454 2.154168 2.872835 3.340374 4.192550 22 H 3.483360 3.985031 3.457406 2.152375 2.516257 23 H 3.308160 2.841559 2.125459 1.163345 1.824814 24 O 4.218925 3.866806 3.586565 2.792124 3.343094 25 C 5.464385 4.920937 4.350316 3.513208 3.686033 26 H 6.168176 5.536074 5.133802 4.493649 4.723491 27 C 6.367474 6.072966 5.376829 4.225592 4.169363 28 H 6.114744 5.928865 5.077581 3.764464 3.542477 29 H 7.380830 6.968865 6.174253 5.082856 4.871117 30 H 6.551548 6.457949 5.969653 4.792915 4.901567 31 H 5.637170 4.861296 4.023745 3.323175 3.254362 32 Br 3.426701 3.036691 2.327982 3.079681 3.213797 11 12 13 14 15 11 C 0.000000 12 H 1.093360 0.000000 13 H 1.098303 1.772072 0.000000 14 H 1.092669 1.779037 1.770138 0.000000 15 H 2.785907 2.532308 3.295447 3.722385 0.000000 16 C 3.040119 3.260340 2.808621 4.079583 2.155370 17 H 2.827504 2.819728 2.424764 3.894812 2.402884 18 H 4.090002 4.181767 3.881770 5.143770 2.571237 19 H 3.230192 3.752836 2.775815 4.133037 3.073418 20 H 4.729058 4.875024 5.008338 5.603826 2.537410 21 H 4.241166 4.400940 4.868550 4.878008 2.375037 22 H 4.688355 5.583864 4.920411 4.843710 4.957533 23 H 2.885495 3.867261 2.739518 3.255955 3.851471 24 O 4.134448 5.046716 3.601784 4.591238 4.903768 25 C 4.516892 5.487514 3.825144 4.747068 5.889943 26 H 5.136147 6.006147 4.274155 5.446516 6.447199 27 C 5.677028 6.720885 5.132203 5.710759 7.094899 28 H 5.497396 6.580209 5.152144 5.404136 6.948325 29 H 6.264371 7.299194 5.649950 6.182830 7.948351 30 H 6.445513 7.463314 5.903484 6.590372 7.522233 31 H 3.874635 4.861906 3.167324 3.933816 5.727014 32 Br 2.957687 3.036176 4.008684 3.014980 2.937873 16 17 18 19 20 16 C 0.000000 17 H 1.096109 0.000000 18 H 1.096840 1.767169 0.000000 19 H 1.097695 1.776978 1.790383 0.000000 20 H 2.705326 3.642242 2.365231 3.228429 0.000000 21 H 3.484138 4.283413 3.636557 3.978706 1.764429 22 H 4.598010 5.459725 5.154631 4.083856 4.321083 23 H 2.931410 3.513240 3.797761 2.245183 4.107599 24 O 3.299747 3.862254 3.921004 2.241961 4.709776 25 C 4.317529 4.622512 5.039595 3.280620 6.020041 26 H 4.650308 4.808608 5.265582 3.613228 6.587725 27 C 5.669937 6.088662 6.348217 4.628905 6.979463 28 H 5.811940 6.306496 6.548004 4.853870 6.844727 29 H 6.515884 6.806678 7.235776 5.483955 8.010316 30 H 5.975559 6.507763 6.494026 4.901487 7.042620 31 H 4.400913 4.514979 5.289315 3.509247 6.310465 32 Br 4.487950 4.776232 5.202757 4.912455 4.375905 21 22 23 24 25 21 H 0.000000 22 H 3.814943 0.000000 23 H 4.003987 2.379911 0.000000 24 O 5.129103 3.205050 1.644375 0.000000 25 C 6.313806 4.029014 2.427713 1.365384 0.000000 26 H 7.095498 5.074980 3.372522 2.080648 1.123867 27 C 7.128517 4.079142 3.317127 2.432132 1.545428 28 H 6.743464 3.389415 3.098938 2.735275 2.178905 29 H 8.127695 5.072582 4.215744 3.383155 2.217266 30 H 7.362812 4.257321 3.846345 2.688217 2.180510 31 H 6.385596 4.300373 2.432394 2.091307 1.125119 32 Br 2.902433 4.440831 4.151661 5.747401 6.470117 26 27 28 29 30 26 H 0.000000 27 C 2.153402 0.000000 28 H 3.072434 1.097144 0.000000 29 H 2.467819 1.100963 1.778984 0.000000 30 H 2.539449 1.098387 1.771283 1.783969 0.000000 31 H 1.765931 2.146694 2.486643 2.494871 3.072383 32 Br 7.353284 7.250835 6.696762 8.015616 7.866122 31 32 31 H 0.000000 32 Br 6.046493 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309437 0.325565 -1.768584 2 1 0 0.610445 0.063654 -2.310848 3 6 0 -0.298352 1.813953 -1.395143 4 1 0 -0.145342 2.435117 -2.288005 5 1 0 -1.283636 2.070519 -0.986832 6 6 0 0.796730 2.119375 -0.362257 7 6 0 0.690970 1.250155 0.908546 8 6 0 0.515034 -0.233224 0.572538 9 6 0 -0.444807 -0.534514 -0.508763 10 1 0 -0.455386 -1.607472 -0.736803 11 6 0 0.497411 -1.174295 1.759720 12 1 0 1.302450 -0.950923 2.465024 13 1 0 -0.457381 -1.065500 2.291512 14 1 0 0.584669 -2.215503 1.440036 15 1 0 1.620649 1.359605 1.478722 16 6 0 -0.478493 1.704169 1.825849 17 1 0 -0.361098 1.295362 2.836072 18 1 0 -0.466508 2.797603 1.911384 19 1 0 -1.452403 1.380650 1.436275 20 1 0 0.765883 3.177625 -0.071320 21 1 0 1.777316 1.940171 -0.818929 22 1 0 -1.155977 0.112659 -2.434411 23 1 0 -1.498716 -0.249132 -0.107263 24 8 0 -2.999821 0.359725 0.175482 25 6 0 -3.809971 -0.694068 0.487654 26 1 0 -4.564789 -0.448294 1.283216 27 6 0 -4.607477 -1.228589 -0.723387 28 1 0 -3.917535 -1.609022 -1.486914 29 1 0 -5.298793 -2.041525 -0.452579 30 1 0 -5.189269 -0.415403 -1.178032 31 1 0 -3.261361 -1.580264 0.911419 32 35 0 2.615306 -0.783397 -0.267503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9642177 0.3418349 0.3260061 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1084.3869307917 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.37D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999768 -0.020398 0.000369 -0.006844 Ang= -2.47 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14865228. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 459. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 535 507. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 469. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2226 2090. Error on total polarization charges = 0.01166 SCF Done: E(RB3LYP) = -3040.12985544 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19776799D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262595. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 2.97D+02 1.30D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 2.99D+01 1.11D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 6.89D-01 1.05D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 1.95D-03 4.92D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 2.61D-06 2.30D-04. 54 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 1.87D-09 3.79D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.14D-12 9.48D-08. 1 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 7.91D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-14 Solved reduced A of dimension 538 with 99 vectors. Isotropic polarizability for W= 0.000000 200.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265710 0.000233031 0.001613931 2 1 0.000099432 0.000096080 0.000023772 3 6 0.000593007 -0.000592453 -0.000533885 4 1 -0.000001556 -0.000094937 0.000076128 5 1 0.000073677 -0.000121151 0.000224912 6 6 -0.000520650 -0.000187190 0.000353942 7 6 0.000184784 0.000054039 -0.001728728 8 6 0.000306713 0.001172707 0.006270470 9 6 -0.000667281 0.000020163 -0.000919034 10 1 0.000140249 -0.000182071 0.000172482 11 6 -0.000140313 -0.000188757 -0.001303151 12 1 -0.000049513 0.000094222 0.000203761 13 1 0.000150162 -0.000840229 -0.000137554 14 1 -0.000089896 -0.000044846 0.000059665 15 1 0.000174154 0.000006176 -0.000101280 16 6 -0.000522633 0.000611819 0.000147085 17 1 0.000035891 0.000005385 0.000069087 18 1 0.000000977 -0.000004831 -0.000073432 19 1 0.000834439 -0.000624247 0.000294538 20 1 0.000051286 -0.000009028 0.000109720 21 1 0.000020065 0.000054678 0.000162593 22 1 0.000331768 0.000312922 0.000449083 23 1 -0.000379271 0.001638376 0.001121819 24 8 -0.001039074 -0.000095597 -0.003170287 25 6 0.000995127 -0.000454912 -0.000487781 26 1 -0.000253876 0.000077983 -0.000107173 27 6 -0.000396591 0.000561023 -0.000959555 28 1 -0.000208272 -0.000918985 0.000826035 29 1 0.000022772 -0.000049802 -0.000066006 30 1 -0.000056330 -0.000015474 -0.000061580 31 1 -0.000098385 0.000171832 -0.000274724 32 35 0.000143428 -0.000685926 -0.002254853 ------------------------------------------------------------------- Cartesian Forces: Max 0.006270470 RMS 0.000911542 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004107177 RMS 0.000738126 Search for a saddle point. Step number 46 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.00715 -0.00019 0.00045 0.00254 0.00358 Eigenvalues --- 0.00378 0.00513 0.00634 0.00960 0.01468 Eigenvalues --- 0.01843 0.02149 0.03001 0.03783 0.03903 Eigenvalues --- 0.03959 0.04043 0.04111 0.04317 0.04427 Eigenvalues --- 0.04523 0.04544 0.04609 0.04736 0.04786 Eigenvalues --- 0.04844 0.04889 0.05209 0.05302 0.05505 Eigenvalues --- 0.05821 0.05876 0.06255 0.06637 0.06832 Eigenvalues --- 0.06921 0.07187 0.07507 0.07865 0.07973 Eigenvalues --- 0.08522 0.09459 0.10695 0.10873 0.12139 Eigenvalues --- 0.12334 0.12388 0.12542 0.12836 0.13164 Eigenvalues --- 0.14238 0.14794 0.15215 0.16284 0.16336 Eigenvalues --- 0.17316 0.18147 0.19285 0.22202 0.23269 Eigenvalues --- 0.24089 0.24442 0.25200 0.25566 0.25703 Eigenvalues --- 0.25756 0.27051 0.27552 0.28061 0.29631 Eigenvalues --- 0.29989 0.32469 0.32710 0.32804 0.32904 Eigenvalues --- 0.33012 0.33079 0.33172 0.33248 0.33387 Eigenvalues --- 0.33397 0.33582 0.33658 0.33843 0.34082 Eigenvalues --- 0.34108 0.34266 0.34463 0.35066 0.43167 Eigenvectors required to have negative eigenvalues: R16 R25 R18 D59 R14 1 0.61921 -0.58224 0.15891 0.15119 -0.11774 D41 D55 D60 D38 D69 1 -0.10699 -0.10344 0.10143 -0.09753 -0.09639 RFO step: Lambda0=1.822885767D-03 Lambda=-1.21834502D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.15044664 RMS(Int)= 0.00920402 Iteration 2 RMS(Cart)= 0.03706911 RMS(Int)= 0.00058280 Iteration 3 RMS(Cart)= 0.00094105 RMS(Int)= 0.00022725 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00022725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07770 0.00002 0.00000 0.00018 0.00018 2.07788 R2 2.89990 0.00044 0.00000 0.00162 0.00146 2.90136 R3 2.89394 0.00135 0.00000 0.00065 0.00069 2.89463 R4 2.07464 -0.00056 0.00000 -0.00077 -0.00077 2.07387 R5 2.07566 0.00011 0.00000 -0.00060 -0.00060 2.07506 R6 2.07296 -0.00020 0.00000 0.00110 0.00110 2.07406 R7 2.90265 0.00002 0.00000 -0.00378 -0.00381 2.89883 R8 2.91635 0.00028 0.00000 -0.00243 -0.00247 2.91388 R9 2.07482 0.00001 0.00000 -0.00013 -0.00013 2.07469 R10 2.07200 0.00017 0.00000 -0.00121 -0.00121 2.07079 R11 2.89336 0.00067 0.00000 -0.00753 -0.00739 2.88597 R12 2.07128 0.00003 0.00000 -0.00102 -0.00102 2.07026 R13 2.93682 -0.00038 0.00000 0.00149 0.00149 2.93831 R14 2.79097 0.00006 0.00000 -0.03524 -0.03519 2.75578 R15 2.86300 -0.00040 0.00000 -0.00736 -0.00736 2.85564 R16 4.39925 -0.00234 0.00000 0.19089 0.19089 4.59014 R17 2.07298 -0.00010 0.00000 -0.00066 -0.00066 2.07232 R18 2.19840 0.00290 0.00000 0.05542 0.05543 2.25383 R19 2.06615 0.00011 0.00000 -0.00070 -0.00070 2.06545 R20 2.07549 0.00013 0.00000 0.00080 0.00080 2.07629 R21 2.06484 0.00010 0.00000 -0.00017 -0.00017 2.06467 R22 2.07135 -0.00002 0.00000 -0.00107 -0.00107 2.07028 R23 2.07273 0.00002 0.00000 -0.00072 -0.00072 2.07201 R24 2.07434 -0.00024 0.00000 -0.00445 -0.00445 2.06989 R25 3.10742 0.00411 0.00000 -0.16809 -0.16809 2.93932 R26 2.58020 0.00047 0.00000 0.00818 0.00818 2.58838 R27 2.12380 0.00009 0.00000 -0.00579 -0.00579 2.11801 R28 2.92044 0.00071 0.00000 -0.00431 -0.00431 2.91612 R29 2.12617 0.00009 0.00000 -0.00640 -0.00640 2.11977 R30 2.07330 0.00103 0.00000 0.00278 0.00278 2.07608 R31 2.08052 0.00001 0.00000 -0.00067 -0.00067 2.07985 R32 2.07565 0.00000 0.00000 0.00056 0.00056 2.07621 A1 1.92306 -0.00028 0.00000 -0.00979 -0.00975 1.91331 A2 1.92400 -0.00028 0.00000 -0.01016 -0.01003 1.91398 A3 1.87530 0.00011 0.00000 0.00065 0.00062 1.87592 A4 1.92322 0.00093 0.00000 0.01480 0.01461 1.93782 A5 1.91905 -0.00035 0.00000 -0.00012 -0.00012 1.91892 A6 1.89848 -0.00015 0.00000 0.00438 0.00434 1.90281 A7 1.93018 0.00016 0.00000 -0.00344 -0.00331 1.92687 A8 1.88698 0.00013 0.00000 0.02038 0.02038 1.90736 A9 1.94083 -0.00052 0.00000 -0.00271 -0.00290 1.93793 A10 1.87070 -0.00012 0.00000 -0.00771 -0.00775 1.86295 A11 1.91225 0.00007 0.00000 0.00516 0.00518 1.91743 A12 1.92149 0.00030 0.00000 -0.01187 -0.01178 1.90971 A13 1.97455 0.00041 0.00000 -0.00903 -0.00921 1.96535 A14 1.92816 -0.00013 0.00000 0.00107 0.00104 1.92921 A15 1.90184 -0.00008 0.00000 0.00264 0.00275 1.90459 A16 1.89942 -0.00001 0.00000 0.00336 0.00348 1.90291 A17 1.88830 -0.00024 0.00000 -0.00087 -0.00090 1.88741 A18 1.86818 0.00003 0.00000 0.00344 0.00341 1.87159 A19 1.95287 -0.00066 0.00000 0.00128 0.00132 1.95419 A20 1.89019 0.00010 0.00000 0.00227 0.00231 1.89250 A21 1.95311 0.00004 0.00000 -0.00012 -0.00022 1.95289 A22 1.88427 -0.00012 0.00000 0.00289 0.00281 1.88708 A23 1.90297 0.00082 0.00000 -0.00516 -0.00510 1.89787 A24 1.87764 -0.00019 0.00000 -0.00103 -0.00102 1.87662 A25 2.01860 0.00089 0.00000 0.01987 0.01950 2.03811 A26 2.01658 0.00061 0.00000 0.00565 0.00468 2.02126 A27 1.77673 -0.00056 0.00000 -0.02466 -0.02452 1.75221 A28 2.02576 -0.00194 0.00000 0.01429 0.01365 2.03940 A29 1.84827 0.00031 0.00000 -0.01068 -0.01043 1.83785 A30 1.71778 0.00089 0.00000 -0.02386 -0.02377 1.69401 A31 2.01559 -0.00160 0.00000 0.00630 0.00566 2.02125 A32 1.95969 -0.00023 0.00000 -0.00010 0.00063 1.96033 A33 1.79900 0.00281 0.00000 0.01742 0.01756 1.81655 A34 1.93692 0.00094 0.00000 0.00685 0.00649 1.94341 A35 1.86089 -0.00096 0.00000 0.00616 0.00592 1.86681 A36 1.87858 -0.00088 0.00000 -0.04004 -0.04003 1.83856 A37 1.94983 0.00026 0.00000 0.00206 0.00205 1.95188 A38 1.90498 -0.00119 0.00000 -0.00926 -0.00926 1.89572 A39 1.94090 0.00005 0.00000 0.00279 0.00279 1.94369 A40 1.88337 0.00057 0.00000 0.00212 0.00212 1.88549 A41 1.90140 -0.00005 0.00000 0.00209 0.00208 1.90347 A42 1.88124 0.00039 0.00000 0.00012 0.00012 1.88136 A43 1.93312 0.00008 0.00000 0.00183 0.00183 1.93495 A44 1.90608 0.00000 0.00000 0.00232 0.00231 1.90840 A45 1.95203 -0.00020 0.00000 0.00038 0.00038 1.95241 A46 1.87419 -0.00002 0.00000 0.00265 0.00264 1.87683 A47 1.88830 0.00039 0.00000 -0.00646 -0.00646 1.88184 A48 1.90835 -0.00025 0.00000 -0.00069 -0.00070 1.90766 A49 1.87046 0.00275 0.00000 0.01535 0.01535 1.88580 A50 1.97314 0.00001 0.00000 -0.00569 -0.00568 1.96745 A51 1.97575 0.00085 0.00000 -0.01108 -0.01108 1.96467 A52 1.98744 -0.00028 0.00000 -0.00249 -0.00246 1.98498 A53 1.85851 -0.00067 0.00000 0.00787 0.00782 1.86633 A54 1.80608 -0.00009 0.00000 0.00407 0.00399 1.81007 A55 1.84870 0.00007 0.00000 0.00999 0.00996 1.85867 A56 1.91852 0.00086 0.00000 -0.00147 -0.00148 1.91704 A57 1.96781 -0.00008 0.00000 0.00168 0.00168 1.96950 A58 1.91945 -0.00014 0.00000 -0.00237 -0.00237 1.91708 A59 1.88600 -0.00019 0.00000 0.00452 0.00452 1.89052 A60 1.87732 -0.00041 0.00000 -0.00434 -0.00435 1.87297 A61 1.89218 -0.00006 0.00000 0.00182 0.00182 1.89400 A62 2.96315 0.00305 0.00000 0.10341 0.10344 3.06659 A63 3.02234 0.00167 0.00000 -0.02820 -0.02785 2.99449 D1 0.95974 -0.00010 0.00000 -0.00346 -0.00343 0.95631 D2 3.00287 -0.00008 0.00000 -0.00268 -0.00261 3.00025 D3 -1.16896 0.00006 0.00000 -0.00579 -0.00576 -1.17472 D4 3.08662 -0.00002 0.00000 -0.01289 -0.01289 3.07373 D5 -1.15344 -0.00000 0.00000 -0.01210 -0.01208 -1.16551 D6 0.95792 0.00013 0.00000 -0.01521 -0.01522 0.94270 D7 -1.10408 0.00015 0.00000 0.00178 0.00178 -1.10230 D8 0.93904 0.00017 0.00000 0.00257 0.00260 0.94164 D9 3.05040 0.00031 0.00000 -0.00054 -0.00054 3.04986 D10 1.23025 -0.00007 0.00000 0.03920 0.03914 1.26940 D11 -1.01428 0.00025 0.00000 0.02380 0.02401 -0.99026 D12 -3.03098 -0.00020 0.00000 0.06092 0.06078 -2.97020 D13 -0.89607 -0.00015 0.00000 0.04840 0.04844 -0.84763 D14 -3.14060 0.00017 0.00000 0.03300 0.03331 -3.10730 D15 1.12588 -0.00028 0.00000 0.07012 0.07007 1.19595 D16 -3.00095 -0.00019 0.00000 0.03673 0.03668 -2.96427 D17 1.03770 0.00013 0.00000 0.02133 0.02155 1.05925 D18 -0.97900 -0.00033 0.00000 0.05845 0.05831 -0.92069 D19 -0.96459 0.00011 0.00000 -0.00877 -0.00864 -0.97323 D20 -3.09890 -0.00008 0.00000 -0.00751 -0.00740 -3.10630 D21 1.13654 0.00001 0.00000 -0.01389 -0.01381 1.12272 D22 -3.10368 0.00021 0.00000 -0.00614 -0.00607 -3.10975 D23 1.04520 0.00002 0.00000 -0.00488 -0.00483 1.04037 D24 -1.00255 0.00011 0.00000 -0.01126 -0.01124 -1.01379 D25 1.12638 0.00014 0.00000 0.00719 0.00722 1.13360 D26 -1.00793 -0.00005 0.00000 0.00845 0.00846 -0.99947 D27 -3.05567 0.00004 0.00000 0.00207 0.00205 -3.05363 D28 0.84144 0.00034 0.00000 0.00945 0.00957 0.85101 D29 2.91622 -0.00014 0.00000 0.01522 0.01532 2.93155 D30 -1.30021 -0.00028 0.00000 0.01533 0.01541 -1.28480 D31 2.99171 0.00045 0.00000 0.00709 0.00714 2.99885 D32 -1.21669 -0.00003 0.00000 0.01287 0.01289 -1.20380 D33 0.85006 -0.00017 0.00000 0.01297 0.01298 0.86304 D34 -1.26738 0.00035 0.00000 0.01247 0.01255 -1.25483 D35 0.80741 -0.00013 0.00000 0.01825 0.01830 0.82571 D36 2.87415 -0.00027 0.00000 0.01836 0.01839 2.89254 D37 -0.76239 -0.00107 0.00000 0.01355 0.01372 -0.74866 D38 3.07141 0.00030 0.00000 -0.04507 -0.04499 3.02642 D39 1.23174 -0.00065 0.00000 -0.00568 -0.00564 1.22610 D40 -2.84067 -0.00073 0.00000 0.00815 0.00828 -2.83239 D41 0.99313 0.00064 0.00000 -0.05046 -0.05044 0.94269 D42 -0.84654 -0.00031 0.00000 -0.01107 -0.01109 -0.85763 D43 1.40753 -0.00088 0.00000 0.01056 0.01068 1.41821 D44 -1.04186 0.00048 0.00000 -0.04806 -0.04804 -1.08990 D45 -2.88153 -0.00046 0.00000 -0.00867 -0.00868 -2.89022 D46 -2.84395 -0.00016 0.00000 -0.00552 -0.00551 -2.84946 D47 -0.78338 -0.00014 0.00000 0.00024 0.00026 -0.78312 D48 1.33135 -0.00059 0.00000 0.00119 0.00120 1.33255 D49 1.26946 0.00006 0.00000 -0.00335 -0.00338 1.26608 D50 -2.95316 0.00009 0.00000 0.00241 0.00239 -2.95077 D51 -0.83842 -0.00036 0.00000 0.00336 0.00333 -0.83509 D52 -0.76976 -0.00013 0.00000 -0.00346 -0.00345 -0.77321 D53 1.29081 -0.00011 0.00000 0.00230 0.00232 1.29313 D54 -2.87764 -0.00056 0.00000 0.00325 0.00326 -2.87438 D55 0.81168 0.00057 0.00000 -0.04908 -0.04928 0.76240 D56 3.06739 -0.00029 0.00000 -0.03729 -0.03716 3.03023 D57 -1.17481 -0.00140 0.00000 -0.07792 -0.07810 -1.25291 D58 -3.02581 0.00023 0.00000 0.00639 0.00649 -3.01932 D59 -0.77010 -0.00063 0.00000 0.01818 0.01861 -0.75149 D60 1.27089 -0.00174 0.00000 -0.02245 -0.02233 1.24855 D61 -1.14102 0.00061 0.00000 -0.02226 -0.02234 -1.16336 D62 1.11469 -0.00025 0.00000 -0.01047 -0.01022 1.10447 D63 -3.12751 -0.00137 0.00000 -0.05110 -0.05116 3.10451 D64 -0.80060 -0.00005 0.00000 0.01920 0.01919 -0.78141 D65 1.28077 0.00004 0.00000 0.01708 0.01707 1.29784 D66 -2.92919 -0.00021 0.00000 0.01307 0.01305 -2.91613 D67 3.03608 0.00018 0.00000 -0.04190 -0.04193 2.99415 D68 -1.16574 0.00027 0.00000 -0.04401 -0.04405 -1.20979 D69 0.90749 0.00002 0.00000 -0.04802 -0.04807 0.85942 D70 1.07474 -0.00002 0.00000 -0.02048 -0.02043 1.05431 D71 -3.12708 0.00007 0.00000 -0.02260 -0.02255 3.13356 D72 -1.05385 -0.00017 0.00000 -0.02661 -0.02656 -1.08041 D73 2.32550 0.00053 0.00000 0.23454 0.23286 2.55836 D74 -1.86295 0.00053 0.00000 0.28030 0.28035 -1.58260 D75 0.29127 -0.00090 0.00000 0.23491 0.23654 0.52781 D76 2.49223 -0.00045 0.00000 -0.15586 -0.15589 2.33633 D77 -1.67572 -0.00069 0.00000 -0.15814 -0.15812 -1.83385 D78 0.43737 -0.00014 0.00000 -0.15528 -0.15526 0.28211 D79 1.09100 -0.00016 0.00000 -0.01818 -0.01818 1.07282 D80 -3.08675 0.00014 0.00000 -0.01232 -0.01232 -3.09907 D81 -0.97278 -0.00009 0.00000 -0.01053 -0.01054 -0.98332 D82 -3.01349 -0.00007 0.00000 -0.02699 -0.02702 -3.04051 D83 -0.90806 0.00023 0.00000 -0.02113 -0.02116 -0.92922 D84 1.20591 -0.00000 0.00000 -0.01934 -0.01938 1.18653 D85 -1.09872 -0.00042 0.00000 -0.01505 -0.01501 -1.11373 D86 1.00672 -0.00011 0.00000 -0.00919 -0.00915 0.99756 D87 3.12069 -0.00035 0.00000 -0.00740 -0.00737 3.11332 Item Value Threshold Converged? Maximum Force 0.004107 0.000450 NO RMS Force 0.000738 0.000300 NO Maximum Displacement 0.674157 0.001800 NO RMS Displacement 0.168948 0.001200 NO Predicted change in Energy= 1.947773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002294 0.024422 0.017741 2 1 0 -0.118403 0.088677 1.109270 3 6 0 1.489669 0.043154 -0.344111 4 1 0 2.023833 -0.751789 0.193012 5 1 0 1.605502 -0.166122 -1.415275 6 6 0 2.117910 1.404455 -0.019582 7 6 0 1.385994 2.574206 -0.707779 8 6 0 -0.125972 2.500014 -0.505863 9 6 0 -0.744194 1.187006 -0.648823 10 1 0 -1.806182 1.214009 -0.376717 11 6 0 -0.916098 3.685034 -1.010803 12 1 0 -0.449268 4.633298 -0.732427 13 1 0 -0.959181 3.636242 -2.107598 14 1 0 -1.941991 3.668583 -0.635304 15 1 0 1.742775 3.512359 -0.268721 16 6 0 1.684270 2.627828 -2.232844 17 1 0 1.413580 3.604321 -2.649265 18 1 0 2.758716 2.484625 -2.398012 19 1 0 1.127988 1.862293 -2.784455 20 1 0 3.175318 1.420738 -0.314469 21 1 0 2.080280 1.568241 1.063270 22 1 0 -0.454387 -0.921453 -0.306782 23 1 0 -0.722827 0.917001 -1.810339 24 8 0 -0.691717 0.320723 -3.246593 25 6 0 -1.829736 0.719335 -3.896314 26 1 0 -1.627275 1.097465 -4.931798 27 6 0 -2.865706 -0.416847 -4.027292 28 1 0 -3.177272 -0.754195 -3.029254 29 1 0 -3.764130 -0.113576 -4.586042 30 1 0 -2.412134 -1.278146 -4.536738 31 1 0 -2.357119 1.575422 -3.399056 32 35 0 -0.278407 3.026034 1.860589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099566 0.000000 3 C 1.535331 2.168013 0.000000 4 H 2.176790 2.476911 1.098074 0.000000 5 H 2.162140 3.067588 1.097545 1.761985 0.000000 6 C 2.530049 2.829606 1.533997 2.168741 2.162691 7 C 2.992511 3.426767 2.559146 3.504356 2.838684 8 C 2.533380 2.902285 2.944932 3.960343 3.306556 9 C 1.531771 2.165371 2.528120 3.482755 2.817707 10 H 2.196525 2.514583 3.497799 4.342576 3.823996 11 C 3.910629 4.250272 4.415369 5.456901 4.620981 12 H 4.690871 4.914763 4.997969 5.997652 5.265244 13 H 4.298597 4.862136 4.692232 5.783251 4.638414 14 H 4.179569 4.380039 5.000483 5.996129 5.281858 15 H 3.910630 4.133332 3.479243 4.298273 3.855470 16 C 3.832408 4.568002 3.207136 4.173954 2.912178 17 H 4.683299 5.369665 4.242810 5.237045 3.971877 18 H 4.417198 5.130244 3.433624 4.210443 3.053217 19 H 3.536610 4.456490 3.065186 4.062176 2.493420 20 H 3.486729 3.827533 2.177161 2.510643 2.488819 21 H 2.795286 2.650553 2.157646 2.478523 3.062126 22 H 1.097444 1.771568 2.170533 2.533802 2.458134 23 H 2.158180 3.094441 2.794382 3.787138 2.598143 24 O 3.349474 4.399555 3.641414 4.511694 2.977912 25 C 4.375188 5.327500 4.908545 5.808337 4.329024 26 H 5.318827 6.307840 5.645687 6.558506 4.940995 27 C 4.975554 5.847008 5.722474 6.467669 5.184322 28 H 4.468882 5.214834 5.442986 6.118374 5.081898 29 H 5.946870 6.765265 6.754328 7.533072 6.236142 30 H 5.314818 6.245544 5.877756 6.505796 5.207833 31 H 4.430045 5.248549 5.145708 6.124672 4.761378 32 Br 3.532987 3.036140 4.109059 4.727903 4.946742 6 7 8 9 10 6 C 0.000000 7 C 1.541958 0.000000 8 C 2.543958 1.527192 0.000000 9 C 2.938514 2.542735 1.458297 0.000000 10 H 3.944909 3.485645 2.119810 1.096626 0.000000 11 C 3.922851 2.573983 1.511137 2.529966 2.701903 12 H 4.186165 2.758379 2.169505 3.459899 3.695847 13 H 4.336954 2.930402 2.133262 2.858846 3.095250 14 H 4.689156 3.504055 2.163385 2.755563 2.471892 15 H 2.155471 1.095534 2.138526 3.425896 4.229559 16 C 2.565777 1.554884 2.505149 3.237673 4.198493 17 H 3.500103 2.198013 2.860748 3.808040 4.609222 18 H 2.689671 2.179283 3.449911 4.124786 5.151542 19 H 2.972219 2.210423 2.677888 2.919247 3.850562 20 H 1.097878 2.164916 3.478502 3.940685 4.986175 21 H 1.095815 2.151887 2.863202 3.324794 4.159763 22 H 3.479805 3.970823 3.442954 2.155593 2.528327 23 H 3.393259 2.899844 2.136311 1.192677 1.821302 24 O 4.413851 3.980031 3.546968 2.738907 3.205648 25 C 5.575154 4.893692 4.191514 3.455910 3.554267 26 H 6.184700 5.394709 4.879544 4.373982 4.560082 27 C 6.649459 6.167861 5.330542 4.299675 4.136300 28 H 6.461954 6.106627 5.125214 3.918492 3.576264 29 H 7.599695 6.984903 6.059282 5.129641 4.828504 30 H 6.937027 6.627769 5.979046 4.896415 4.887104 31 H 5.610344 4.717142 3.768747 3.211880 3.093329 32 Br 3.450637 3.093687 2.428998 3.145812 3.259305 11 12 13 14 15 11 C 0.000000 12 H 1.092990 0.000000 13 H 1.098724 1.773479 0.000000 14 H 1.092579 1.779980 1.770483 0.000000 15 H 2.765883 2.505311 3.270685 3.706250 0.000000 16 C 3.061532 3.290159 2.832034 4.096959 2.154900 17 H 2.849293 2.864135 2.434013 3.914081 2.404956 18 H 4.107260 4.205013 3.902989 5.158057 2.573373 19 H 3.262899 3.791705 2.821579 4.160085 3.070765 20 H 4.727748 4.861364 5.021738 5.598446 2.535577 21 H 4.214365 4.360931 4.854828 4.845127 2.380694 22 H 4.682793 5.571038 4.926494 4.836252 4.948501 23 H 2.887667 3.879123 2.745633 3.230832 3.897648 24 O 4.045701 4.997812 3.515895 4.426081 4.998101 25 C 4.237485 5.218714 3.530683 4.398278 5.807172 26 H 4.751366 5.614671 3.855884 5.016927 6.239650 27 C 5.452119 6.496096 4.873150 5.389765 7.127665 28 H 5.375296 6.460844 5.004530 5.178599 7.073252 29 H 5.943320 6.954960 5.298260 5.764828 7.881158 30 H 6.269250 7.298685 5.671244 6.317623 7.643832 31 H 3.497250 4.483460 2.805187 3.491702 5.509977 32 Br 3.014270 3.055524 4.072139 3.067550 2.975845 16 17 18 19 20 16 C 0.000000 17 H 1.095544 0.000000 18 H 1.096459 1.768117 0.000000 19 H 1.095339 1.770452 1.787711 0.000000 20 H 2.713015 3.650072 2.376249 3.238420 0.000000 21 H 3.484812 4.286377 3.644243 3.974710 1.766078 22 H 4.569570 5.427629 5.128220 4.048706 4.319800 23 H 2.983212 3.534080 3.863153 2.295212 4.205581 24 O 3.463486 3.946023 4.160295 2.429267 4.976077 25 C 4.331018 4.516345 5.139557 3.360166 6.194525 26 H 4.537917 4.554238 5.251781 3.575963 6.670017 27 C 5.761282 6.031669 6.535076 4.763267 7.325008 28 H 5.975529 6.341686 6.791493 5.043927 7.242637 29 H 6.537422 6.662022 7.354294 5.575176 8.291947 30 H 6.111063 6.483604 6.743166 5.046317 7.505408 31 H 4.335946 4.347043 5.291550 3.550493 6.336123 32 Br 4.557067 4.851394 5.258605 4.990860 4.385894 21 22 23 24 25 21 H 0.000000 22 H 3.807907 0.000000 23 H 4.066836 2.390116 0.000000 24 O 5.274011 3.200284 1.555424 0.000000 25 C 6.372310 4.179534 2.369728 1.369713 0.000000 26 H 7.064590 5.180972 3.254858 2.078103 1.120803 27 C 7.370019 4.462206 3.359458 2.424815 1.543145 28 H 7.055800 3.854080 3.209821 2.716739 2.176910 29 H 8.300624 5.469838 4.244542 3.379712 2.216155 30 H 7.722939 4.674669 3.886603 2.679681 2.176984 31 H 6.293085 4.406465 2.372436 2.090712 1.121732 32 Br 2.885183 4.506786 4.256905 5.794208 6.392919 26 27 28 29 30 26 H 0.000000 27 C 2.155222 0.000000 28 H 3.074217 1.098616 0.000000 29 H 2.480386 1.100609 1.782802 0.000000 30 H 2.532905 1.098681 1.769879 1.785091 0.000000 31 H 1.763636 2.149994 2.497303 2.498265 3.072491 32 Br 7.188556 7.294840 6.826721 7.972858 8.000284 31 32 31 H 0.000000 32 Br 5.838595 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210023 0.607998 -1.779627 2 1 0 0.708689 0.305657 -2.302698 3 6 0 -0.066215 2.051784 -1.277590 4 1 0 0.196693 2.721189 -2.107374 5 1 0 -1.031689 2.397366 -0.886388 6 6 0 0.995059 2.147911 -0.174138 7 6 0 0.710789 1.197159 1.006071 8 6 0 0.401098 -0.222035 0.534588 9 6 0 -0.482083 -0.353197 -0.618416 10 1 0 -0.554347 -1.396197 -0.949347 11 6 0 0.261574 -1.261124 1.622872 12 1 0 1.053821 -1.175212 2.370931 13 1 0 -0.701957 -1.111496 2.129245 14 1 0 0.268449 -2.272851 1.210453 15 1 0 1.602103 1.158118 1.641863 16 6 0 -0.469283 1.700346 1.884648 17 1 0 -0.471811 1.199165 2.858830 18 1 0 -0.353952 2.775442 2.066554 19 1 0 -1.438976 1.515445 1.410017 20 1 0 1.065747 3.176306 0.203674 21 1 0 1.973555 1.888116 -0.593496 22 1 0 -1.035947 0.542395 -2.499301 23 1 0 -1.578874 -0.061863 -0.251466 24 8 0 -3.049390 0.387315 -0.016597 25 6 0 -3.761370 -0.700052 0.415645 26 1 0 -4.411978 -0.468573 1.298439 27 6 0 -4.680238 -1.279961 -0.680113 28 1 0 -4.075708 -1.620460 -1.531912 29 1 0 -5.286174 -2.127444 -0.325212 30 1 0 -5.357166 -0.498247 -1.051315 31 1 0 -3.118939 -1.547036 0.773673 32 35 0 2.592792 -0.909466 -0.255315 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9164527 0.3435756 0.3185352 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1076.5005437798 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999430 -0.028478 0.009462 0.015459 Ang= -3.87 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= 14625792. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 4.61D-15 for 1454 246. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1558 754. Error on total polarization charges = 0.01155 SCF Done: E(RB3LYP) = -3040.12921589 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19765170D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262595. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.53D+02 1.51D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.40D+01 1.32D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 9.06D-01 1.26D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.72D-03 6.15D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.43D-06 2.73D-04. 53 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.62D-09 5.19D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.71D-12 1.08D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.23D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 538 with 99 vectors. Isotropic polarizability for W= 0.000000 205.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282108 -0.000091773 0.000110703 2 1 -0.000054401 0.000044334 0.000015726 3 6 0.000525476 -0.000301136 -0.000417506 4 1 0.000051988 -0.000006359 0.000220830 5 1 -0.000722393 -0.000818319 0.000024379 6 6 -0.000183403 -0.000014718 0.000318344 7 6 0.000180233 -0.000185781 -0.001255367 8 6 -0.000257690 0.000477394 0.002289289 9 6 0.000319702 0.000211938 0.001495383 10 1 -0.000002015 -0.000220069 -0.000046225 11 6 -0.000024897 0.000031553 -0.001089733 12 1 -0.000033881 0.000122347 0.000184036 13 1 0.000013760 -0.000035982 0.000140750 14 1 -0.000081175 -0.000039050 -0.000027092 15 1 0.000047515 0.000127382 -0.000011904 16 6 -0.000309237 0.000697515 0.000230904 17 1 0.000009028 0.000127674 0.000019330 18 1 -0.000016034 -0.000039049 -0.000160962 19 1 0.000046152 -0.000702097 -0.000023501 20 1 0.000070455 0.000077426 0.000008588 21 1 0.000015529 0.000109166 0.000199570 22 1 -0.000055675 0.000019608 0.000308364 23 1 -0.000501495 0.000392102 -0.001599886 24 8 0.002055682 0.001257291 -0.000132174 25 6 -0.000631902 -0.000927730 -0.000564222 26 1 -0.000159058 0.000053968 -0.000148017 27 6 -0.000274797 -0.000120911 0.000190047 28 1 -0.000264098 -0.000184966 -0.000251654 29 1 0.000051810 -0.000135590 0.000016899 30 1 -0.000457293 0.000381386 -0.000188374 31 1 0.000282907 -0.000150756 0.000249356 32 35 0.000077099 -0.000156797 -0.000105882 ------------------------------------------------------------------- Cartesian Forces: Max 0.002289289 RMS 0.000516311 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002252862 RMS 0.000427633 Search for a saddle point. Step number 47 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 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 --- -0.01666 -0.00056 0.00112 0.00268 0.00332 Eigenvalues --- 0.00362 0.00475 0.00561 0.00993 0.01399 Eigenvalues --- 0.01687 0.02020 0.02998 0.03068 0.03588 Eigenvalues --- 0.03943 0.03960 0.04039 0.04108 0.04318 Eigenvalues --- 0.04447 0.04505 0.04592 0.04613 0.04686 Eigenvalues --- 0.04792 0.04893 0.05091 0.05318 0.05569 Eigenvalues --- 0.05621 0.05755 0.06157 0.06295 0.06455 Eigenvalues --- 0.06684 0.07030 0.07239 0.07546 0.07816 Eigenvalues --- 0.08440 0.09699 0.10341 0.10589 0.12024 Eigenvalues --- 0.12044 0.12217 0.12444 0.12636 0.12944 Eigenvalues --- 0.14212 0.14776 0.15181 0.16115 0.16244 Eigenvalues --- 0.17108 0.18062 0.19250 0.21025 0.22074 Eigenvalues --- 0.23350 0.24242 0.25042 0.25774 0.25949 Eigenvalues --- 0.26518 0.27301 0.27574 0.27869 0.29771 Eigenvalues --- 0.30735 0.32546 0.32810 0.32895 0.32960 Eigenvalues --- 0.32982 0.33330 0.33349 0.33424 0.33538 Eigenvalues --- 0.33618 0.33706 0.33783 0.33881 0.33946 Eigenvalues --- 0.34448 0.34488 0.34928 0.35160 0.42452 Eigenvectors required to have negative eigenvalues: R25 R16 R18 D59 R14 1 -0.63775 0.59134 0.22166 0.12621 -0.12183 D55 D60 D41 D38 D68 1 -0.09717 0.08196 -0.07995 -0.07671 -0.07616 RFO step: Lambda0=2.589979076D-05 Lambda=-1.25391291D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14576207 RMS(Int)= 0.04881332 Iteration 2 RMS(Cart)= 0.13897766 RMS(Int)= 0.02125742 Iteration 3 RMS(Cart)= 0.06935039 RMS(Int)= 0.00248533 Iteration 4 RMS(Cart)= 0.00395191 RMS(Int)= 0.00013752 Iteration 5 RMS(Cart)= 0.00001216 RMS(Int)= 0.00013740 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07788 0.00003 0.00000 0.00108 0.00108 2.07896 R2 2.90136 -0.00031 0.00000 -0.00187 -0.00190 2.89945 R3 2.89463 0.00048 0.00000 -0.00190 -0.00203 2.89260 R4 2.07387 -0.00009 0.00000 0.00118 0.00118 2.07505 R5 2.07506 0.00014 0.00000 0.00042 0.00042 2.07548 R6 2.07406 0.00005 0.00000 0.00094 0.00094 2.07500 R7 2.89883 0.00050 0.00000 0.00228 0.00234 2.90118 R8 2.91388 0.00055 0.00000 0.00304 0.00317 2.91705 R9 2.07469 0.00006 0.00000 0.00017 0.00017 2.07486 R10 2.07079 0.00022 0.00000 0.00126 0.00126 2.07205 R11 2.88597 0.00013 0.00000 0.00497 0.00500 2.89098 R12 2.07026 0.00012 0.00000 0.00011 0.00011 2.07037 R13 2.93831 -0.00012 0.00000 -0.00107 -0.00107 2.93724 R14 2.75578 -0.00008 0.00000 -0.00192 -0.00199 2.75379 R15 2.85564 0.00040 0.00000 -0.00121 -0.00121 2.85443 R16 4.59014 -0.00014 0.00000 -0.00587 -0.00587 4.58427 R17 2.07232 -0.00001 0.00000 -0.00029 -0.00029 2.07203 R18 2.25383 0.00225 0.00000 0.02008 0.02009 2.27392 R19 2.06545 0.00014 0.00000 0.00048 0.00048 2.06593 R20 2.07629 -0.00013 0.00000 0.00153 0.00153 2.07782 R21 2.06467 0.00006 0.00000 0.00060 0.00060 2.06528 R22 2.07028 0.00010 0.00000 0.00049 0.00049 2.07076 R23 2.07201 0.00002 0.00000 0.00036 0.00036 2.07236 R24 2.06989 0.00048 0.00000 -0.00048 -0.00048 2.06941 R25 2.93932 0.00074 0.00000 -0.03763 -0.03763 2.90169 R26 2.58838 0.00121 0.00000 0.00181 0.00181 2.59020 R27 2.11801 0.00013 0.00000 0.00157 0.00157 2.11958 R28 2.91612 0.00069 0.00000 -0.00218 -0.00218 2.91394 R29 2.11977 -0.00014 0.00000 -0.00084 -0.00084 2.11892 R30 2.07608 -0.00010 0.00000 -0.00035 -0.00035 2.07574 R31 2.07985 -0.00009 0.00000 -0.00048 -0.00048 2.07936 R32 2.07621 -0.00040 0.00000 -0.00144 -0.00144 2.07477 A1 1.91331 0.00045 0.00000 0.00466 0.00474 1.91806 A2 1.91398 -0.00044 0.00000 -0.00086 -0.00086 1.91311 A3 1.87592 -0.00007 0.00000 -0.00677 -0.00682 1.86911 A4 1.93782 0.00008 0.00000 -0.00840 -0.00864 1.92918 A5 1.91892 -0.00040 0.00000 0.00447 0.00454 1.92346 A6 1.90281 0.00036 0.00000 0.00697 0.00714 1.90996 A7 1.92687 0.00015 0.00000 0.00316 0.00312 1.92999 A8 1.90736 -0.00066 0.00000 -0.00952 -0.00943 1.89793 A9 1.93793 -0.00009 0.00000 -0.00771 -0.00774 1.93019 A10 1.86295 -0.00003 0.00000 0.00318 0.00315 1.86610 A11 1.91743 0.00005 0.00000 -0.00256 -0.00249 1.91494 A12 1.90971 0.00059 0.00000 0.01400 0.01390 1.92361 A13 1.96535 0.00012 0.00000 0.01078 0.01070 1.97605 A14 1.92921 -0.00008 0.00000 0.00203 0.00201 1.93121 A15 1.90459 0.00010 0.00000 -0.00803 -0.00798 1.89661 A16 1.90291 -0.00000 0.00000 -0.00072 -0.00077 1.90213 A17 1.88741 -0.00014 0.00000 -0.00331 -0.00323 1.88418 A18 1.87159 -0.00000 0.00000 -0.00145 -0.00146 1.87013 A19 1.95419 -0.00007 0.00000 -0.00179 -0.00182 1.95237 A20 1.89250 -0.00006 0.00000 -0.00584 -0.00582 1.88668 A21 1.95289 0.00027 0.00000 0.00850 0.00843 1.96132 A22 1.88708 0.00001 0.00000 -0.00186 -0.00188 1.88520 A23 1.89787 -0.00020 0.00000 0.00651 0.00649 1.90436 A24 1.87662 0.00004 0.00000 -0.00613 -0.00610 1.87052 A25 2.03811 -0.00029 0.00000 -0.00398 -0.00424 2.03386 A26 2.02126 0.00011 0.00000 0.00005 -0.00006 2.02119 A27 1.75221 0.00013 0.00000 -0.00310 -0.00308 1.74913 A28 2.03940 -0.00009 0.00000 -0.01200 -0.01198 2.02742 A29 1.83785 0.00014 0.00000 0.01441 0.01448 1.85232 A30 1.69401 0.00019 0.00000 0.01429 0.01433 1.70834 A31 2.02125 0.00016 0.00000 0.00461 0.00485 2.02610 A32 1.96033 -0.00055 0.00000 -0.00038 -0.00061 1.95971 A33 1.81655 0.00115 0.00000 0.02158 0.02161 1.83816 A34 1.94341 0.00032 0.00000 0.00796 0.00782 1.95123 A35 1.86681 -0.00131 0.00000 -0.03935 -0.03928 1.82752 A36 1.83856 0.00023 0.00000 0.00358 0.00345 1.84201 A37 1.95188 0.00002 0.00000 0.00364 0.00364 1.95552 A38 1.89572 -0.00006 0.00000 -0.00473 -0.00473 1.89099 A39 1.94369 -0.00000 0.00000 -0.00013 -0.00013 1.94355 A40 1.88549 0.00007 0.00000 0.00113 0.00113 1.88662 A41 1.90347 -0.00003 0.00000 -0.00014 -0.00014 1.90333 A42 1.88136 -0.00000 0.00000 0.00013 0.00013 1.88148 A43 1.93495 0.00002 0.00000 -0.00346 -0.00346 1.93149 A44 1.90840 0.00021 0.00000 -0.00035 -0.00036 1.90804 A45 1.95241 -0.00031 0.00000 0.00463 0.00463 1.95704 A46 1.87683 -0.00006 0.00000 -0.00140 -0.00140 1.87542 A47 1.88184 0.00028 0.00000 -0.00160 -0.00159 1.88025 A48 1.90766 -0.00013 0.00000 0.00200 0.00199 1.90965 A49 1.88580 -0.00043 0.00000 0.01304 0.01304 1.89885 A50 1.96745 -0.00026 0.00000 0.01107 0.01108 1.97854 A51 1.96467 0.00192 0.00000 -0.00526 -0.00527 1.95940 A52 1.98498 -0.00100 0.00000 -0.01204 -0.01203 1.97295 A53 1.86633 -0.00072 0.00000 0.00045 0.00044 1.86678 A54 1.81007 0.00022 0.00000 0.00021 0.00022 1.81029 A55 1.85867 -0.00031 0.00000 0.00642 0.00638 1.86505 A56 1.91704 0.00059 0.00000 -0.00339 -0.00339 1.91366 A57 1.96950 -0.00008 0.00000 -0.00118 -0.00118 1.96832 A58 1.91708 0.00017 0.00000 0.00041 0.00041 1.91748 A59 1.89052 -0.00027 0.00000 0.00367 0.00367 1.89419 A60 1.87297 -0.00015 0.00000 0.00166 0.00166 1.87463 A61 1.89400 -0.00028 0.00000 -0.00097 -0.00097 1.89303 A62 3.06659 -0.00057 0.00000 0.01328 0.01355 3.08014 A63 2.99449 0.00225 0.00000 0.06847 0.06833 3.06282 D1 0.95631 -0.00003 0.00000 0.01146 0.01148 0.96779 D2 3.00025 -0.00038 0.00000 0.01149 0.01149 3.01174 D3 -1.17472 -0.00013 0.00000 0.01779 0.01774 -1.15697 D4 3.07373 -0.00023 0.00000 0.00802 0.00792 3.08165 D5 -1.16551 -0.00057 0.00000 0.00804 0.00793 -1.15759 D6 0.94270 -0.00033 0.00000 0.01434 0.01418 0.95689 D7 -1.10230 0.00002 0.00000 0.01426 0.01423 -1.08807 D8 0.94164 -0.00033 0.00000 0.01428 0.01424 0.95588 D9 3.04986 -0.00008 0.00000 0.02058 0.02049 3.07035 D10 1.26940 0.00006 0.00000 -0.02729 -0.02741 1.24199 D11 -0.99026 -0.00003 0.00000 -0.04274 -0.04277 -1.03303 D12 -2.97020 -0.00069 0.00000 -0.05877 -0.05875 -3.02895 D13 -0.84763 -0.00027 0.00000 -0.02709 -0.02717 -0.87480 D14 -3.10730 -0.00036 0.00000 -0.04253 -0.04253 3.13336 D15 1.19595 -0.00102 0.00000 -0.05856 -0.05851 1.13744 D16 -2.96427 -0.00007 0.00000 -0.03191 -0.03199 -2.99626 D17 1.05925 -0.00015 0.00000 -0.04736 -0.04735 1.01190 D18 -0.92069 -0.00081 0.00000 -0.06339 -0.06333 -0.98402 D19 -0.97323 0.00028 0.00000 -0.00009 -0.00011 -0.97334 D20 -3.10630 0.00026 0.00000 -0.00824 -0.00823 -3.11453 D21 1.12272 0.00025 0.00000 -0.00282 -0.00281 1.11991 D22 -3.10975 0.00012 0.00000 0.00284 0.00280 -3.10695 D23 1.04037 0.00010 0.00000 -0.00531 -0.00532 1.03505 D24 -1.01379 0.00009 0.00000 0.00012 0.00010 -1.01369 D25 1.13360 -0.00021 0.00000 -0.00769 -0.00776 1.12584 D26 -0.99947 -0.00023 0.00000 -0.01584 -0.01588 -1.01535 D27 -3.05363 -0.00025 0.00000 -0.01041 -0.01046 -3.06409 D28 0.85101 0.00010 0.00000 -0.01596 -0.01595 0.83506 D29 2.93155 0.00003 0.00000 -0.02315 -0.02310 2.90845 D30 -1.28480 0.00021 0.00000 -0.02936 -0.02933 -1.31413 D31 2.99885 0.00008 0.00000 -0.00652 -0.00654 2.99231 D32 -1.20380 0.00001 0.00000 -0.01371 -0.01370 -1.21750 D33 0.86304 0.00019 0.00000 -0.01992 -0.01993 0.84311 D34 -1.25483 -0.00001 0.00000 -0.01043 -0.01045 -1.26527 D35 0.82571 -0.00007 0.00000 -0.01762 -0.01760 0.80811 D36 2.89254 0.00010 0.00000 -0.02383 -0.02383 2.86872 D37 -0.74866 -0.00038 0.00000 0.01735 0.01743 -0.73123 D38 3.02642 0.00006 0.00000 0.04576 0.04583 3.07224 D39 1.22610 -0.00026 0.00000 0.03097 0.03101 1.25711 D40 -2.83239 -0.00027 0.00000 0.02686 0.02689 -2.80550 D41 0.94269 0.00017 0.00000 0.05527 0.05529 0.99798 D42 -0.85763 -0.00015 0.00000 0.04048 0.04047 -0.81715 D43 1.41821 -0.00022 0.00000 0.03165 0.03168 1.44988 D44 -1.08990 0.00022 0.00000 0.06006 0.06008 -1.02982 D45 -2.89022 -0.00010 0.00000 0.04527 0.04526 -2.84496 D46 -2.84946 -0.00010 0.00000 0.02883 0.02885 -2.82061 D47 -0.78312 -0.00003 0.00000 0.02480 0.02482 -0.75830 D48 1.33255 -0.00026 0.00000 0.03010 0.03013 1.36269 D49 1.26608 -0.00006 0.00000 0.02064 0.02061 1.28669 D50 -2.95077 0.00001 0.00000 0.01661 0.01658 -2.93419 D51 -0.83509 -0.00022 0.00000 0.02192 0.02189 -0.81321 D52 -0.77321 0.00001 0.00000 0.02273 0.02274 -0.75047 D53 1.29313 0.00008 0.00000 0.01870 0.01871 1.31183 D54 -2.87438 -0.00015 0.00000 0.02401 0.02402 -2.85036 D55 0.76240 0.00047 0.00000 0.00962 0.00961 0.77202 D56 3.03023 0.00013 0.00000 0.02091 0.02084 3.05107 D57 -1.25291 -0.00017 0.00000 0.00686 0.00670 -1.24621 D58 -3.01932 0.00009 0.00000 -0.01464 -0.01451 -3.03383 D59 -0.75149 -0.00025 0.00000 -0.00335 -0.00329 -0.75478 D60 1.24855 -0.00055 0.00000 -0.01740 -0.01743 1.23112 D61 -1.16336 0.00037 0.00000 0.00609 0.00617 -1.15719 D62 1.10447 0.00003 0.00000 0.01738 0.01740 1.12186 D63 3.10451 -0.00027 0.00000 0.00333 0.00326 3.10776 D64 -0.78141 -0.00034 0.00000 -0.00054 -0.00054 -0.78195 D65 1.29784 -0.00028 0.00000 0.00002 0.00000 1.29784 D66 -2.91613 -0.00032 0.00000 -0.00287 -0.00288 -2.91901 D67 2.99415 0.00018 0.00000 0.02491 0.02489 3.01904 D68 -1.20979 0.00024 0.00000 0.02546 0.02544 -1.18435 D69 0.85942 0.00020 0.00000 0.02258 0.02256 0.88199 D70 1.05431 -0.00007 0.00000 0.00359 0.00362 1.05793 D71 3.13356 -0.00001 0.00000 0.00414 0.00416 3.13772 D72 -1.08041 -0.00004 0.00000 0.00125 0.00128 -1.07913 D73 2.55836 -0.00028 0.00000 -0.48692 -0.48572 2.07264 D74 -1.58260 -0.00026 0.00000 -0.48651 -0.48763 -2.07023 D75 0.52781 -0.00065 0.00000 -0.51091 -0.51099 0.01681 D76 2.33633 -0.00044 0.00000 -0.28401 -0.28403 2.05231 D77 -1.83385 -0.00016 0.00000 -0.27916 -0.27919 -2.11303 D78 0.28211 0.00016 0.00000 -0.28373 -0.28369 -0.00158 D79 1.07282 -0.00019 0.00000 -0.03915 -0.03915 1.03367 D80 -3.09907 -0.00018 0.00000 -0.03765 -0.03765 -3.13672 D81 -0.98332 -0.00046 0.00000 -0.03939 -0.03939 -1.02271 D82 -3.04051 0.00022 0.00000 -0.02827 -0.02827 -3.06879 D83 -0.92922 0.00024 0.00000 -0.02677 -0.02677 -0.95600 D84 1.18653 -0.00005 0.00000 -0.02851 -0.02852 1.15801 D85 -1.11373 0.00003 0.00000 -0.02506 -0.02505 -1.13877 D86 0.99756 0.00004 0.00000 -0.02356 -0.02355 0.97401 D87 3.11332 -0.00025 0.00000 -0.02530 -0.02529 3.08803 Item Value Threshold Converged? Maximum Force 0.002253 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 1.416729 0.001800 NO RMS Displacement 0.328532 0.001200 NO Predicted change in Energy=-1.263258D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171728 0.134072 0.041044 2 1 0 -0.230016 0.214091 1.136719 3 6 0 1.292484 -0.007686 -0.395006 4 1 0 1.765206 -0.860171 0.111014 5 1 0 1.320958 -0.219498 -1.472051 6 6 0 2.074645 1.276739 -0.086095 7 6 0 1.449311 2.537496 -0.720336 8 6 0 -0.057256 2.615582 -0.466238 9 6 0 -0.805096 1.371925 -0.598951 10 1 0 -1.856167 1.496332 -0.312549 11 6 0 -0.745011 3.863130 -0.968452 12 1 0 -0.181363 4.768065 -0.726426 13 1 0 -0.828858 3.795433 -2.062693 14 1 0 -1.755125 3.952266 -0.560835 15 1 0 1.916192 3.416324 -0.262074 16 6 0 1.712544 2.623075 -2.249811 17 1 0 1.557216 3.645434 -2.612352 18 1 0 2.756645 2.356825 -2.453772 19 1 0 1.050491 1.962871 -2.819926 20 1 0 3.115827 1.186494 -0.422736 21 1 0 2.097543 1.420922 1.000623 22 1 0 -0.741715 -0.758822 -0.248111 23 1 0 -0.817485 1.147509 -1.781080 24 8 0 -0.820619 0.712599 -3.253708 25 6 0 -2.114881 0.688504 -3.704321 26 1 0 -2.309120 1.413211 -4.538067 27 6 0 -2.529943 -0.706094 -4.214767 28 1 0 -2.427572 -1.441233 -3.405048 29 1 0 -3.566404 -0.733768 -4.583219 30 1 0 -1.863057 -1.019090 -5.028846 31 1 0 -2.858798 0.981771 -2.918277 32 35 0 -0.067309 3.159045 1.897972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100138 0.000000 3 C 1.534324 2.171030 0.000000 4 H 2.178331 2.487372 1.098295 0.000000 5 H 2.154665 3.065812 1.098044 1.764628 0.000000 6 C 2.523499 2.817083 1.535236 2.168176 2.174315 7 C 2.997318 3.415700 2.570679 3.512133 2.860519 8 C 2.535415 2.892486 2.951001 3.966793 3.308899 9 C 1.530696 2.164220 2.518881 3.477464 2.795539 10 H 2.195020 2.527625 3.490397 4.341296 3.792445 11 C 3.905587 4.244108 4.411739 5.456740 4.603226 12 H 4.697126 4.920606 5.008979 6.013940 5.262007 13 H 4.273534 4.839511 4.663152 5.755764 4.592411 14 H 4.177081 4.379680 4.999663 6.000305 5.262719 15 H 3.901855 4.100870 3.482891 4.295393 3.877828 16 C 3.872162 4.587519 3.246176 4.208239 2.972957 17 H 4.728575 5.387379 4.281588 5.268820 4.036559 18 H 4.442984 5.138392 3.460231 4.232038 3.108442 19 H 3.608805 4.511427 3.133990 4.131681 2.579274 20 H 3.482916 3.817346 2.179774 2.509563 2.509866 21 H 2.779634 2.625356 2.153328 2.470878 3.067276 22 H 1.098069 1.768092 2.173419 2.534541 2.458357 23 H 2.182703 3.119285 2.776264 3.779033 2.556784 24 O 3.407512 4.457933 3.627146 4.525644 2.937594 25 C 4.255702 5.216652 4.800665 5.657760 4.196724 26 H 5.212763 6.161474 5.670578 6.586528 5.024307 27 C 4.937508 5.897017 5.448788 6.097904 4.752758 28 H 4.409758 5.310085 4.995420 5.502700 4.390967 29 H 5.801791 6.689366 6.455782 7.104778 5.816369 30 H 5.467556 6.496288 5.696741 6.293466 4.840258 31 H 4.086137 4.893140 4.957727 5.826729 4.583119 32 Br 3.550992 3.046102 4.139441 4.765021 4.969798 6 7 8 9 10 6 C 0.000000 7 C 1.543637 0.000000 8 C 2.545979 1.529839 0.000000 9 C 2.926601 2.540796 1.457244 0.000000 10 H 3.943448 3.489484 2.124246 1.096473 0.000000 11 C 3.926632 2.575639 1.510498 2.519175 2.695665 12 H 4.205824 2.763073 2.171701 3.455295 3.698716 13 H 4.322163 2.928204 2.129809 2.831342 3.066633 14 H 4.695845 3.506483 2.162968 2.749939 2.470520 15 H 2.152649 1.095591 2.139478 3.420302 4.233156 16 C 2.573986 1.554319 2.512644 3.260250 4.214052 17 H 3.501489 2.195198 2.876269 3.847486 4.643158 18 H 2.690279 2.178660 3.454748 4.134778 5.157840 19 H 2.998916 2.213036 2.681973 2.953837 3.866944 20 H 1.097966 2.165882 3.480321 3.929259 4.982856 21 H 1.096481 2.151428 2.867412 3.314567 4.166764 22 H 3.478742 3.986140 3.450024 2.160368 2.516321 23 H 3.354712 2.862797 2.112343 1.203306 1.832245 24 O 4.328347 3.860156 3.460355 2.735450 3.215122 25 C 5.566841 5.002640 4.293324 3.438884 3.496232 26 H 6.249486 5.474019 4.805869 4.216684 4.250539 27 C 6.494597 6.210184 5.585623 4.513024 4.531221 28 H 6.218744 6.169942 5.541908 4.291907 4.303410 29 H 7.489172 7.126039 6.362531 5.285183 5.112424 30 H 6.723624 6.494948 6.106485 5.143949 5.345171 31 H 5.696238 5.080456 4.065769 3.122368 2.838990 32 Br 3.473840 3.089013 2.425890 3.157966 3.294090 11 12 13 14 15 11 C 0.000000 12 H 1.093245 0.000000 13 H 1.099534 1.775070 0.000000 14 H 1.092898 1.780358 1.771480 0.000000 15 H 2.789374 2.538221 3.304732 3.722239 0.000000 16 C 3.036312 3.241693 2.805024 4.079720 2.149840 17 H 2.837261 2.799942 2.453156 3.908257 2.388548 18 H 4.091054 4.174889 3.883087 5.146329 2.575351 19 H 3.203555 3.710704 2.731966 4.114931 3.066687 20 H 4.729509 4.877637 5.005652 5.603100 2.537139 21 H 4.233409 4.402213 4.856545 4.867124 2.368316 22 H 4.677750 5.575775 4.903217 4.828990 4.949395 23 H 2.835527 3.824313 2.662881 3.199191 3.863662 24 O 3.892808 4.821059 3.304914 4.315125 4.873411 25 C 4.409055 5.408250 3.741899 4.545664 5.961511 26 H 4.603334 5.505543 3.740807 4.751008 6.336390 27 C 5.882376 6.902954 5.271514 5.970919 7.237833 28 H 6.074889 7.125718 5.637417 6.134456 7.234806 29 H 6.492940 7.523532 5.861815 6.435776 8.121233 30 H 6.447705 7.404734 5.748676 6.684994 7.528462 31 H 4.070889 5.129220 3.573427 3.949616 5.981889 32 Br 3.028433 3.080490 4.083113 3.086042 2.943853 16 17 18 19 20 16 C 0.000000 17 H 1.095801 0.000000 18 H 1.096647 1.767566 0.000000 19 H 1.095087 1.769428 1.788918 0.000000 20 H 2.714989 3.642811 2.371453 3.258050 0.000000 21 H 3.486935 4.277148 3.639117 3.998327 1.765733 22 H 4.633295 5.502017 5.177907 4.151367 4.323815 23 H 2.966151 3.545398 3.832670 2.287652 4.161437 24 O 3.327860 3.829747 4.017487 2.291812 4.871815 25 C 4.528505 4.839435 5.298956 3.525018 6.194925 26 H 4.782643 4.862073 5.558477 3.813282 6.813031 27 C 5.739610 6.181294 6.358505 4.678511 7.059469 28 H 5.915550 6.510075 6.496635 4.901756 6.821173 29 H 6.676862 7.022337 7.353044 5.629990 8.102421 30 H 5.811483 6.268613 6.274509 4.718070 7.132330 31 H 4.902846 5.166224 5.799977 4.031721 6.478100 32 Br 4.545244 4.818577 5.249376 4.993883 4.405564 21 22 23 24 25 21 H 0.000000 22 H 3.791043 0.000000 23 H 4.038565 2.447413 0.000000 24 O 5.207372 3.347374 1.535510 0.000000 25 C 6.357472 3.990705 2.364906 1.370674 0.000000 26 H 7.077840 5.057490 3.145879 2.087120 1.121634 27 C 7.289590 4.351425 3.505880 2.420353 1.541990 28 H 6.933868 3.643357 3.454162 2.691503 2.173273 29 H 8.240284 5.174230 4.352901 3.376227 2.214100 30 H 7.615413 4.917375 4.041703 2.690082 2.175698 31 H 6.333715 3.826420 2.342573 2.083060 1.121286 32 Br 2.917685 4.517763 4.259632 5.752598 6.456145 26 27 28 29 30 26 H 0.000000 27 C 2.155166 0.000000 28 H 3.073372 1.098433 0.000000 29 H 2.488438 1.100352 1.784806 0.000000 30 H 2.521097 1.097920 1.770198 1.783643 0.000000 31 H 1.764088 2.153583 2.508754 2.493153 3.073995 32 Br 7.035357 7.639990 7.406444 8.330876 8.286274 31 32 31 H 0.000000 32 Br 5.977390 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302064 0.539395 -1.740378 2 1 0 0.625993 0.329535 -2.292623 3 6 0 -0.282951 1.981179 -1.215931 4 1 0 -0.118484 2.689311 -2.039188 5 1 0 -1.266406 2.213422 -0.786304 6 6 0 0.813674 2.155626 -0.155773 7 6 0 0.687581 1.162647 1.019347 8 6 0 0.474861 -0.272002 0.532584 9 6 0 -0.446110 -0.451270 -0.582421 10 1 0 -0.471283 -1.492086 -0.926399 11 6 0 0.432978 -1.331860 1.608015 12 1 0 1.229657 -1.200261 2.345014 13 1 0 -0.531510 -1.256717 2.130595 14 1 0 0.504278 -2.335313 1.180902 15 1 0 1.621754 1.191458 1.591020 16 6 0 -0.459966 1.544154 1.995819 17 1 0 -0.328997 1.042619 2.961267 18 1 0 -0.435023 2.624850 2.180503 19 1 0 -1.444036 1.264210 1.605368 20 1 0 0.810181 3.179754 0.240055 21 1 0 1.789151 1.995702 -0.630262 22 1 0 -1.134108 0.402672 -2.443773 23 1 0 -1.535065 -0.239360 -0.116358 24 8 0 -2.960645 0.096814 0.344619 25 6 0 -3.740655 -1.023412 0.220420 26 1 0 -4.151660 -1.389775 1.197617 27 6 0 -4.943898 -0.796551 -0.716850 28 1 0 -4.585747 -0.507188 -1.714122 29 1 0 -5.578762 -1.689485 -0.818785 30 1 0 -5.561837 0.027980 -0.337733 31 1 0 -3.178720 -1.907296 -0.179904 32 35 0 2.686431 -0.764742 -0.334081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9707114 0.3281845 0.3129752 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1074.1986905903 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999318 -0.033002 -0.010930 -0.012447 Ang= -4.23 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= 14731968. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 462. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1676 462. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1753 718. Error on total polarization charges = 0.01198 SCF Done: E(RB3LYP) = -3040.12920267 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19762141D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262602. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.47D+02 1.50D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.42D+01 1.20D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 9.08D-01 1.13D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.90D-03 6.81D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.99D-06 3.11D-04. 54 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.92D-09 5.36D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.84D-12 1.39D-07. 1 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.39D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 538 with 99 vectors. Isotropic polarizability for W= 0.000000 205.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152753 0.000006680 -0.000294304 2 1 0.000295664 0.000213329 -0.000056390 3 6 0.000136926 -0.000181661 -0.000167632 4 1 0.000054183 0.000015349 0.000026254 5 1 -0.000391480 0.000284985 0.000280629 6 6 -0.000006369 -0.000033212 0.000011267 7 6 -0.000037488 -0.000006776 -0.000115490 8 6 0.000270837 -0.000448893 0.000085166 9 6 0.000124925 -0.000346785 0.000934985 10 1 -0.000041876 0.000369732 -0.000121317 11 6 -0.000128110 0.000419952 -0.000329935 12 1 -0.000056824 0.000021860 0.000124288 13 1 -0.000157069 -0.000639781 0.000311878 14 1 0.000113725 -0.000017657 0.000077201 15 1 -0.000098925 0.000016645 0.000130720 16 6 -0.000292486 0.000159490 -0.000065296 17 1 0.000025551 0.000023614 0.000039830 18 1 -0.000046874 -0.000029078 -0.000060190 19 1 0.000374278 -0.000668288 0.000041466 20 1 0.000018702 0.000021386 -0.000023329 21 1 0.000100345 0.000134579 -0.000012125 22 1 0.000156488 0.000277122 -0.000295798 23 1 -0.000034184 0.000627413 -0.000415317 24 8 0.001380394 0.001144004 0.001004228 25 6 -0.000008047 -0.000496605 0.000103037 26 1 0.000017742 -0.000085817 -0.000170545 27 6 -0.000551488 0.000194043 0.000208882 28 1 -0.000545058 -0.000175493 -0.000365436 29 1 0.000044253 -0.000165219 -0.000061853 30 1 -0.000246700 -0.000320586 -0.000315857 31 1 0.000028857 -0.000097476 -0.000399261 32 35 -0.000347138 -0.000216857 -0.000109754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380394 RMS 0.000330895 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002920248 RMS 0.000389541 Search for a saddle point. Step number 48 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 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 --- -0.01892 -0.00051 0.00020 0.00253 0.00357 Eigenvalues --- 0.00364 0.00470 0.00529 0.01008 0.01347 Eigenvalues --- 0.01645 0.02037 0.02582 0.03191 0.03516 Eigenvalues --- 0.03911 0.03984 0.04004 0.04100 0.04249 Eigenvalues --- 0.04407 0.04469 0.04501 0.04615 0.04696 Eigenvalues --- 0.04854 0.04880 0.05150 0.05227 0.05384 Eigenvalues --- 0.05599 0.05966 0.06046 0.06334 0.06468 Eigenvalues --- 0.06896 0.06961 0.07181 0.07529 0.07659 Eigenvalues --- 0.08005 0.08798 0.10153 0.10629 0.11989 Eigenvalues --- 0.12135 0.12266 0.12479 0.12616 0.13032 Eigenvalues --- 0.14486 0.14576 0.15127 0.16328 0.16346 Eigenvalues --- 0.16768 0.17958 0.18723 0.20316 0.22220 Eigenvalues --- 0.23804 0.24204 0.25057 0.25869 0.26020 Eigenvalues --- 0.26487 0.27344 0.27540 0.27949 0.29889 Eigenvalues --- 0.30467 0.32382 0.32683 0.32914 0.32992 Eigenvalues --- 0.33037 0.33183 0.33266 0.33372 0.33464 Eigenvalues --- 0.33564 0.33589 0.33763 0.33860 0.33911 Eigenvalues --- 0.34402 0.34458 0.34960 0.35290 0.42352 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 A63 1 0.64343 -0.58029 -0.23988 0.12292 0.12082 D59 D55 D41 D68 D38 1 -0.11761 0.09278 0.07467 0.07085 0.07031 RFO step: Lambda0=3.839822067D-07 Lambda=-9.44022627D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17482772 RMS(Int)= 0.05002997 Iteration 2 RMS(Cart)= 0.12803581 RMS(Int)= 0.02296900 Iteration 3 RMS(Cart)= 0.09563713 RMS(Int)= 0.00360827 Iteration 4 RMS(Cart)= 0.00692308 RMS(Int)= 0.00025998 Iteration 5 RMS(Cart)= 0.00002952 RMS(Int)= 0.00025970 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07896 -0.00006 0.00000 -0.00106 -0.00106 2.07790 R2 2.89945 -0.00005 0.00000 0.00184 0.00190 2.90135 R3 2.89260 -0.00047 0.00000 -0.00084 -0.00100 2.89160 R4 2.07505 -0.00023 0.00000 -0.00148 -0.00148 2.07357 R5 2.07548 0.00002 0.00000 -0.00021 -0.00021 2.07527 R6 2.07500 -0.00034 0.00000 -0.00175 -0.00176 2.07325 R7 2.90118 0.00005 0.00000 -0.00259 -0.00250 2.89867 R8 2.91705 -0.00027 0.00000 -0.00136 -0.00119 2.91587 R9 2.07486 0.00003 0.00000 0.00024 0.00024 2.07510 R10 2.07205 -0.00000 0.00000 0.00027 0.00027 2.07232 R11 2.89098 -0.00010 0.00000 0.00154 0.00149 2.89247 R12 2.07037 0.00003 0.00000 0.00051 0.00051 2.07088 R13 2.93724 0.00005 0.00000 -0.00021 -0.00021 2.93703 R14 2.75379 -0.00123 0.00000 0.00507 0.00496 2.75875 R15 2.85443 -0.00014 0.00000 0.00489 0.00489 2.85932 R16 4.58427 -0.00015 0.00000 -0.04634 -0.04634 4.53792 R17 2.07203 0.00005 0.00000 0.00059 0.00059 2.07262 R18 2.27392 0.00022 0.00000 -0.01133 -0.01135 2.26257 R19 2.06593 0.00002 0.00000 0.00060 0.00060 2.06654 R20 2.07782 -0.00026 0.00000 -0.00077 -0.00077 2.07704 R21 2.06528 -0.00008 0.00000 -0.00043 -0.00043 2.06485 R22 2.07076 0.00001 0.00000 -0.00087 -0.00087 2.06989 R23 2.07236 -0.00003 0.00000 -0.00026 -0.00026 2.07211 R24 2.06941 0.00016 0.00000 0.00028 0.00028 2.06970 R25 2.90169 -0.00007 0.00000 0.01412 0.01413 2.91583 R26 2.59020 0.00158 0.00000 0.00090 0.00090 2.59110 R27 2.11958 0.00006 0.00000 -0.00108 -0.00108 2.11850 R28 2.91394 0.00095 0.00000 0.00424 0.00424 2.91818 R29 2.11892 -0.00031 0.00000 0.00107 0.00107 2.11999 R30 2.07574 -0.00019 0.00000 0.00087 0.00087 2.07660 R31 2.07936 -0.00001 0.00000 0.00018 0.00018 2.07954 R32 2.07477 0.00016 0.00000 0.00039 0.00039 2.07516 A1 1.91806 -0.00015 0.00000 -0.00580 -0.00564 1.91242 A2 1.91311 0.00006 0.00000 0.00521 0.00524 1.91835 A3 1.86911 0.00020 0.00000 0.00495 0.00489 1.87399 A4 1.92918 0.00001 0.00000 0.00631 0.00591 1.93509 A5 1.92346 -0.00000 0.00000 -0.00265 -0.00260 1.92086 A6 1.90996 -0.00011 0.00000 -0.00809 -0.00785 1.90211 A7 1.92999 0.00005 0.00000 -0.00185 -0.00192 1.92807 A8 1.89793 -0.00027 0.00000 0.00809 0.00816 1.90609 A9 1.93019 0.00013 0.00000 0.00714 0.00713 1.93732 A10 1.86610 0.00013 0.00000 -0.00041 -0.00042 1.86569 A11 1.91494 -0.00006 0.00000 0.00559 0.00568 1.92062 A12 1.92361 0.00003 0.00000 -0.01904 -0.01914 1.90447 A13 1.97605 -0.00053 0.00000 -0.01254 -0.01266 1.96339 A14 1.93121 0.00020 0.00000 -0.00363 -0.00364 1.92758 A15 1.89661 0.00023 0.00000 0.01224 0.01227 1.90888 A16 1.90213 0.00009 0.00000 0.00074 0.00066 1.90280 A17 1.88418 0.00014 0.00000 0.00375 0.00386 1.88804 A18 1.87013 -0.00010 0.00000 0.00033 0.00032 1.87045 A19 1.95237 0.00020 0.00000 -0.00117 -0.00132 1.95105 A20 1.88668 0.00011 0.00000 0.00219 0.00221 1.88889 A21 1.96132 -0.00053 0.00000 -0.00177 -0.00173 1.95959 A22 1.88520 -0.00021 0.00000 0.00347 0.00353 1.88872 A23 1.90436 0.00017 0.00000 -0.00618 -0.00615 1.89821 A24 1.87052 0.00027 0.00000 0.00406 0.00403 1.87456 A25 2.03386 0.00013 0.00000 -0.00066 -0.00101 2.03286 A26 2.02119 0.00046 0.00000 -0.00591 -0.00569 2.01550 A27 1.74913 0.00017 0.00000 0.01343 0.01344 1.76257 A28 2.02742 -0.00070 0.00000 0.00162 0.00173 2.02915 A29 1.85232 -0.00004 0.00000 -0.00614 -0.00610 1.84622 A30 1.70834 0.00007 0.00000 0.00016 0.00013 1.70848 A31 2.02610 0.00010 0.00000 0.00078 0.00112 2.02722 A32 1.95971 0.00040 0.00000 0.00014 -0.00068 1.95903 A33 1.83816 0.00014 0.00000 -0.02582 -0.02608 1.81208 A34 1.95123 -0.00031 0.00000 -0.00557 -0.00516 1.94607 A35 1.82752 -0.00047 0.00000 0.04460 0.04482 1.87234 A36 1.84201 0.00010 0.00000 -0.01362 -0.01382 1.82818 A37 1.95552 0.00019 0.00000 -0.00401 -0.00401 1.95150 A38 1.89099 -0.00071 0.00000 0.00799 0.00799 1.89898 A39 1.94355 -0.00007 0.00000 -0.00088 -0.00089 1.94266 A40 1.88662 0.00044 0.00000 0.00009 0.00010 1.88671 A41 1.90333 -0.00003 0.00000 -0.00133 -0.00134 1.90199 A42 1.88148 0.00020 0.00000 -0.00169 -0.00170 1.87979 A43 1.93149 0.00007 0.00000 0.00290 0.00289 1.93437 A44 1.90804 0.00003 0.00000 0.00516 0.00515 1.91319 A45 1.95704 -0.00013 0.00000 -0.00221 -0.00220 1.95484 A46 1.87542 -0.00002 0.00000 0.00187 0.00184 1.87727 A47 1.88025 0.00026 0.00000 0.00006 0.00006 1.88030 A48 1.90965 -0.00021 0.00000 -0.00783 -0.00782 1.90182 A49 1.89885 0.00063 0.00000 -0.06048 -0.06048 1.83837 A50 1.97854 -0.00094 0.00000 -0.00681 -0.00683 1.97170 A51 1.95940 0.00292 0.00000 0.01122 0.01122 1.97062 A52 1.97295 -0.00060 0.00000 -0.00092 -0.00091 1.97204 A53 1.86678 -0.00089 0.00000 0.00190 0.00190 1.86868 A54 1.81029 0.00028 0.00000 -0.00013 -0.00013 1.81015 A55 1.86505 -0.00102 0.00000 -0.00606 -0.00605 1.85899 A56 1.91366 0.00067 0.00000 0.00033 0.00033 1.91398 A57 1.96832 -0.00008 0.00000 -0.00473 -0.00473 1.96359 A58 1.91748 0.00054 0.00000 0.00589 0.00589 1.92338 A59 1.89419 -0.00047 0.00000 -0.00017 -0.00018 1.89401 A60 1.87463 -0.00031 0.00000 -0.00009 -0.00010 1.87453 A61 1.89303 -0.00038 0.00000 -0.00111 -0.00110 1.89193 A62 3.08014 -0.00093 0.00000 0.01304 0.01325 3.09338 A63 3.06282 -0.00010 0.00000 -0.12077 -0.12114 2.94168 D1 0.96779 0.00006 0.00000 -0.00882 -0.00880 0.95899 D2 3.01174 0.00009 0.00000 -0.00556 -0.00555 3.00619 D3 -1.15697 0.00003 0.00000 -0.01945 -0.01953 -1.17650 D4 3.08165 0.00005 0.00000 -0.00202 -0.00213 3.07952 D5 -1.15759 0.00007 0.00000 0.00124 0.00112 -1.15646 D6 0.95689 0.00001 0.00000 -0.01265 -0.01286 0.94403 D7 -1.08807 -0.00008 0.00000 -0.00976 -0.00982 -1.09789 D8 0.95588 -0.00006 0.00000 -0.00650 -0.00656 0.94932 D9 3.07035 -0.00012 0.00000 -0.02039 -0.02054 3.04981 D10 1.24199 0.00004 0.00000 0.02906 0.02899 1.27098 D11 -1.03303 -0.00000 0.00000 0.03634 0.03615 -0.99688 D12 -3.02895 -0.00039 0.00000 0.06724 0.06729 -2.96166 D13 -0.87480 0.00018 0.00000 0.02881 0.02874 -0.84606 D14 3.13336 0.00014 0.00000 0.03610 0.03590 -3.11393 D15 1.13744 -0.00025 0.00000 0.06699 0.06704 1.20448 D16 -2.99626 0.00025 0.00000 0.03335 0.03334 -2.96292 D17 1.01190 0.00021 0.00000 0.04064 0.04050 1.05240 D18 -0.98402 -0.00018 0.00000 0.07153 0.07164 -0.91238 D19 -0.97334 0.00004 0.00000 -0.00994 -0.00992 -0.98326 D20 -3.11453 0.00015 0.00000 0.00089 0.00090 -3.11363 D21 1.11991 0.00003 0.00000 -0.00476 -0.00476 1.11515 D22 -3.10695 -0.00006 0.00000 -0.01609 -0.01612 -3.12307 D23 1.03505 0.00005 0.00000 -0.00526 -0.00530 1.02975 D24 -1.01369 -0.00007 0.00000 -0.01091 -0.01096 -1.02465 D25 1.12584 -0.00020 0.00000 -0.00761 -0.00765 1.11819 D26 -1.01535 -0.00009 0.00000 0.00322 0.00317 -1.01218 D27 -3.06409 -0.00021 0.00000 -0.00243 -0.00249 -3.06658 D28 0.83506 -0.00000 0.00000 0.02667 0.02665 0.86171 D29 2.90845 -0.00007 0.00000 0.03164 0.03161 2.94006 D30 -1.31413 0.00002 0.00000 0.03700 0.03698 -1.27715 D31 2.99231 -0.00005 0.00000 0.01377 0.01375 3.00606 D32 -1.21750 -0.00011 0.00000 0.01874 0.01872 -1.19878 D33 0.84311 -0.00003 0.00000 0.02410 0.02409 0.86720 D34 -1.26527 -0.00005 0.00000 0.01659 0.01658 -1.24869 D35 0.80811 -0.00011 0.00000 0.02156 0.02155 0.82965 D36 2.86872 -0.00002 0.00000 0.02691 0.02691 2.89563 D37 -0.73123 -0.00016 0.00000 -0.02091 -0.02087 -0.75210 D38 3.07224 0.00026 0.00000 -0.01443 -0.01449 3.05776 D39 1.25711 -0.00005 0.00000 -0.02010 -0.02014 1.23696 D40 -2.80550 -0.00028 0.00000 -0.02512 -0.02506 -2.83055 D41 0.99798 0.00014 0.00000 -0.01864 -0.01868 0.97931 D42 -0.81715 -0.00017 0.00000 -0.02431 -0.02433 -0.84149 D43 1.44988 -0.00058 0.00000 -0.02853 -0.02847 1.42141 D44 -1.02982 -0.00016 0.00000 -0.02205 -0.02209 -1.05191 D45 -2.84496 -0.00047 0.00000 -0.02772 -0.02774 -2.87270 D46 -2.82061 -0.00005 0.00000 0.01663 0.01658 -2.80402 D47 -0.75830 -0.00002 0.00000 0.02384 0.02380 -0.73450 D48 1.36269 -0.00035 0.00000 0.01604 0.01600 1.37869 D49 1.28669 -0.00006 0.00000 0.02397 0.02400 1.31069 D50 -2.93419 -0.00002 0.00000 0.03117 0.03122 -2.90297 D51 -0.81321 -0.00035 0.00000 0.02338 0.02342 -0.78978 D52 -0.75047 -0.00005 0.00000 0.02088 0.02087 -0.72960 D53 1.31183 -0.00002 0.00000 0.02809 0.02809 1.33993 D54 -2.85036 -0.00035 0.00000 0.02029 0.02029 -2.83007 D55 0.77202 -0.00013 0.00000 -0.01006 -0.00999 0.76203 D56 3.05107 0.00025 0.00000 -0.01463 -0.01500 3.03607 D57 -1.24621 -0.00004 0.00000 -0.00852 -0.00869 -1.25491 D58 -3.03383 -0.00011 0.00000 -0.01944 -0.01925 -3.05308 D59 -0.75478 0.00027 0.00000 -0.02400 -0.02426 -0.77904 D60 1.23112 -0.00002 0.00000 -0.01790 -0.01796 1.21317 D61 -1.15719 -0.00037 0.00000 -0.02222 -0.02200 -1.17919 D62 1.12186 0.00001 0.00000 -0.02679 -0.02701 1.09485 D63 3.10776 -0.00028 0.00000 -0.02068 -0.02071 3.08706 D64 -0.78195 -0.00011 0.00000 -0.00040 -0.00044 -0.78239 D65 1.29784 0.00008 0.00000 0.00247 0.00242 1.30026 D66 -2.91901 -0.00016 0.00000 0.00486 0.00482 -2.91419 D67 3.01904 -0.00001 0.00000 0.00692 0.00698 3.02602 D68 -1.18435 0.00019 0.00000 0.00979 0.00984 -1.17451 D69 0.88199 -0.00005 0.00000 0.01218 0.01223 0.89422 D70 1.05793 0.00024 0.00000 0.01343 0.01342 1.07135 D71 3.13772 0.00044 0.00000 0.01629 0.01628 -3.12918 D72 -1.07913 0.00020 0.00000 0.01869 0.01868 -1.06045 D73 2.07264 0.00073 0.00000 0.49343 0.49591 2.56855 D74 -2.07023 0.00050 0.00000 0.51653 0.51576 -1.55446 D75 0.01681 0.00022 0.00000 0.53893 0.53721 0.55402 D76 2.05231 -0.00015 0.00000 0.20579 0.20581 2.25812 D77 -2.11303 0.00019 0.00000 0.21171 0.21169 -1.90134 D78 -0.00158 0.00058 0.00000 0.21143 0.21142 0.20984 D79 1.03367 0.00032 0.00000 -0.01300 -0.01301 1.02066 D80 -3.13672 0.00014 0.00000 -0.01615 -0.01616 3.13030 D81 -1.02271 -0.00003 0.00000 -0.01658 -0.01660 -1.03931 D82 -3.06879 0.00042 0.00000 -0.01287 -0.01286 -3.08165 D83 -0.95600 0.00024 0.00000 -0.01603 -0.01602 -0.97201 D84 1.15801 0.00008 0.00000 -0.01646 -0.01646 1.14156 D85 -1.13877 -0.00010 0.00000 -0.01485 -0.01485 -1.15362 D86 0.97401 -0.00028 0.00000 -0.01801 -0.01800 0.95601 D87 3.08803 -0.00044 0.00000 -0.01844 -0.01844 3.06959 Item Value Threshold Converged? Maximum Force 0.002920 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 1.369444 0.001800 NO RMS Displacement 0.335543 0.001200 NO Predicted change in Energy=-9.402886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021743 0.001108 -0.023183 2 1 0 -0.111966 0.040557 1.067519 3 6 0 1.518991 0.047264 -0.359856 4 1 0 2.055845 -0.753211 0.166489 5 1 0 1.653167 -0.131562 -1.433950 6 6 0 2.121946 1.410588 0.001640 7 6 0 1.391059 2.581092 -0.688724 8 6 0 -0.126304 2.487486 -0.510754 9 6 0 -0.721295 1.165385 -0.681792 10 1 0 -1.789495 1.170045 -0.433062 11 6 0 -0.919078 3.654322 -1.057958 12 1 0 -0.467484 4.613626 -0.790225 13 1 0 -0.943799 3.582706 -2.154468 14 1 0 -1.951409 3.635467 -0.700380 15 1 0 1.732635 3.516272 -0.230814 16 6 0 1.712118 2.662603 -2.207222 17 1 0 1.479352 3.657573 -2.601713 18 1 0 2.782302 2.485324 -2.367271 19 1 0 1.139461 1.931291 -2.787556 20 1 0 3.185673 1.443396 -0.268956 21 1 0 2.059069 1.560051 1.086208 22 1 0 -0.413618 -0.943537 -0.372670 23 1 0 -0.681505 0.905959 -1.849973 24 8 0 -0.695798 0.277212 -3.258975 25 6 0 -1.855078 0.720275 -3.841915 26 1 0 -1.692063 1.162361 -4.859152 27 6 0 -2.914063 -0.393045 -3.995978 28 1 0 -3.152250 -0.815803 -3.010024 29 1 0 -3.845632 -0.027820 -4.453986 30 1 0 -2.519342 -1.208629 -4.616379 31 1 0 -2.345486 1.549465 -3.267030 32 35 0 -0.346154 3.005529 1.823739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099575 0.000000 3 C 1.535328 2.167363 0.000000 4 H 2.177738 2.478170 1.098185 0.000000 5 H 2.160882 3.066377 1.097115 1.763520 0.000000 6 C 2.529447 2.829036 1.533913 2.171076 2.158449 7 C 2.995712 3.434792 2.558282 3.505839 2.825341 8 C 2.538054 2.911806 2.946939 3.965167 3.298214 9 C 1.530168 2.167167 2.524425 3.480388 2.808181 10 H 2.194310 2.518251 3.494578 4.341084 3.814168 11 C 3.911761 4.269471 4.409353 5.456719 4.592464 12 H 4.701384 4.948794 4.998296 6.007114 5.237208 13 H 4.278141 4.860038 4.667475 5.760632 4.589027 14 H 4.190524 4.408220 5.003483 6.005835 5.265131 15 H 3.914925 4.143527 3.477975 4.300093 3.841945 16 C 3.835486 4.574532 3.207813 4.173780 2.899790 17 H 4.705654 5.392436 4.249921 5.239304 3.968807 18 H 4.391670 5.113849 3.401442 4.175618 2.999021 19 H 3.551993 4.472421 3.096341 4.095447 2.520219 20 H 3.485836 3.824728 2.176069 2.508228 2.487223 21 H 2.794951 2.650020 2.161322 2.489393 3.062272 22 H 1.097285 1.770192 2.171825 2.534790 2.461141 23 H 2.156496 3.095974 2.792846 3.783127 2.588477 24 O 3.325875 4.372118 3.655552 4.512994 3.002574 25 C 4.315365 5.253856 4.895102 5.790837 4.339552 26 H 5.260441 6.235430 5.638969 6.555402 4.959517 27 C 4.955544 5.803341 5.750411 6.492753 5.243277 28 H 4.434275 5.157813 5.439556 6.100689 5.103354 29 H 5.881279 6.665730 6.748831 7.530101 6.274406 30 H 5.386839 6.297827 6.000283 6.634424 5.357029 31 H 4.303920 5.104286 5.063838 6.038467 4.709061 32 Br 3.545845 3.068839 4.122886 4.758593 4.944812 6 7 8 9 10 6 C 0.000000 7 C 1.543010 0.000000 8 C 2.544972 1.530629 0.000000 9 C 2.934489 2.542895 1.459869 0.000000 10 H 3.942866 3.488888 2.123180 1.096786 0.000000 11 C 3.924910 2.573886 1.513086 2.524960 2.705505 12 H 4.194239 2.756025 2.171400 3.459269 3.705878 13 H 4.331939 2.933121 2.137663 2.839317 3.082106 14 H 4.694161 3.504845 2.164447 2.759499 2.485153 15 H 2.153950 1.095863 2.142993 3.428093 4.236871 16 C 2.571881 1.554207 2.507681 3.238842 4.199603 17 H 3.498473 2.196846 2.884327 3.839263 4.645019 18 H 2.683816 2.182258 3.450601 4.105882 5.135411 19 H 3.002669 2.211479 2.663708 2.912604 3.834308 20 H 1.098095 2.165917 3.481060 3.938543 4.985373 21 H 1.096622 2.153868 2.861167 3.318435 4.155927 22 H 3.480100 3.972374 3.445799 2.153549 2.522679 23 H 3.397419 2.906903 2.145456 1.197301 1.817971 24 O 4.455988 4.033488 3.572443 2.726054 3.158972 25 C 5.573704 4.893124 4.148293 3.386734 3.439023 26 H 6.183492 5.376886 4.807923 4.288675 4.427169 27 C 6.677981 6.190113 5.311859 4.268579 4.049973 28 H 6.468700 6.129354 5.129758 3.905805 3.527241 29 H 7.585091 6.957482 5.975721 5.041296 4.672303 30 H 7.051806 6.714142 6.020304 4.934561 4.867331 31 H 5.537278 4.655501 3.660835 3.077169 2.912810 32 Br 3.457658 3.083914 2.401366 3.131221 3.247366 11 12 13 14 15 11 C 0.000000 12 H 1.093564 0.000000 13 H 1.099124 1.775058 0.000000 14 H 1.092669 1.779579 1.769868 0.000000 15 H 2.781152 2.521437 3.296689 3.715761 0.000000 16 C 3.037681 3.250389 2.811275 4.079028 2.152989 17 H 2.852307 2.825897 2.465217 3.922458 2.388573 18 H 4.096470 4.192595 3.890162 5.148726 2.594052 19 H 3.193420 3.710327 2.732755 4.100488 3.066097 20 H 4.728604 4.864939 5.018400 5.601867 2.531716 21 H 4.225255 4.385064 4.859046 4.856252 2.380736 22 H 4.676047 5.573088 4.893135 4.841433 4.951405 23 H 2.870057 3.862080 2.706749 3.222489 3.906850 24 O 4.037227 4.995131 3.493956 4.404638 5.055546 25 C 4.151523 5.137744 3.445493 4.286825 5.807696 26 H 4.610472 5.474211 3.705845 4.845503 6.220206 27 C 5.384525 6.428791 4.804134 5.293069 7.145000 28 H 5.364666 6.450905 4.995610 5.156576 7.095983 29 H 5.801370 6.810143 5.171491 5.576496 7.843011 30 H 6.234702 7.262798 5.612508 6.254827 7.722511 31 H 3.368244 4.364692 2.708614 3.330825 5.451422 32 Br 3.008879 3.071401 4.064043 3.056934 2.967054 16 17 18 19 20 16 C 0.000000 17 H 1.095339 0.000000 18 H 1.096512 1.768279 0.000000 19 H 1.095236 1.769213 1.783961 0.000000 20 H 2.722996 3.640860 2.377235 3.281519 0.000000 21 H 3.490369 4.282106 3.647700 3.998693 1.766158 22 H 4.570403 5.451805 5.094057 4.063048 4.320081 23 H 2.990460 3.578518 3.841868 2.290476 4.212305 24 O 3.548850 4.073096 4.215219 2.515231 5.036468 25 C 4.378327 4.613485 5.176415 3.397867 6.220781 26 H 4.568578 4.623850 5.289578 3.591697 6.703818 27 C 5.825649 6.136251 6.586825 4.826373 7.380378 28 H 6.033728 6.452097 6.821252 5.100471 7.265446 29 H 6.570761 6.735614 7.389166 5.609479 8.313735 30 H 6.220590 6.612743 6.841872 5.156601 7.647256 31 H 4.338942 4.417709 5.289575 3.538438 6.292330 32 Br 4.539023 4.831383 5.255704 4.962367 4.392429 21 22 23 24 25 21 H 0.000000 22 H 3.809260 0.000000 23 H 4.069366 2.382189 0.000000 24 O 5.302413 3.146523 1.542988 0.000000 25 C 6.349187 4.108740 2.319394 1.371151 0.000000 26 H 7.041055 5.118374 3.184671 2.082450 1.121064 27 C 7.373957 4.436624 3.358135 2.431690 1.544236 28 H 7.041424 3.804216 3.227192 2.700151 2.175829 29 H 8.251096 5.410582 4.202919 3.382684 2.212822 30 H 7.819651 4.744831 3.937275 2.715803 2.182135 31 H 6.192810 4.280712 2.278374 2.083305 1.121850 32 Br 2.901458 4.519280 4.244621 5.779268 6.292764 26 27 28 29 30 26 H 0.000000 27 C 2.158157 0.000000 28 H 3.076452 1.098892 0.000000 29 H 2.493702 1.100446 1.785139 0.000000 30 H 2.522880 1.098125 1.770667 1.783179 0.000000 31 H 1.763991 2.151277 2.512253 2.479340 3.075395 32 Br 7.061853 7.212044 6.770673 7.801114 7.997312 31 32 31 H 0.000000 32 Br 5.659804 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234486 0.622587 -1.779654 2 1 0 0.664099 0.297996 -2.323944 3 6 0 -0.048464 2.067529 -1.295123 4 1 0 0.202897 2.725724 -2.137506 5 1 0 -0.994617 2.432561 -0.876547 6 6 0 1.041967 2.150563 -0.219506 7 6 0 0.757654 1.225158 0.982022 8 6 0 0.410517 -0.196763 0.534294 9 6 0 -0.498386 -0.317729 -0.601700 10 1 0 -0.607243 -1.361635 -0.920056 11 6 0 0.226905 -1.203548 1.648789 12 1 0 1.013689 -1.121843 2.403889 13 1 0 -0.738446 -1.016348 2.139837 14 1 0 0.210352 -2.225348 1.262036 15 1 0 1.661328 1.178651 1.600186 16 6 0 -0.392400 1.761372 1.879469 17 1 0 -0.354850 1.305332 2.874650 18 1 0 -0.284501 2.844983 2.007854 19 1 0 -1.378626 1.549944 1.452622 20 1 0 1.147606 3.182517 0.140667 21 1 0 2.005387 1.859491 -0.655026 22 1 0 -1.078954 0.565609 -2.477981 23 1 0 -1.588078 -0.000093 -0.220638 24 8 0 -3.061030 0.421845 -0.038450 25 6 0 -3.705565 -0.699275 0.417312 26 1 0 -4.319994 -0.507937 1.335273 27 6 0 -4.647091 -1.321616 -0.636674 28 1 0 -4.073115 -1.583880 -1.536303 29 1 0 -5.152143 -2.227138 -0.267981 30 1 0 -5.413769 -0.594858 -0.936516 31 1 0 -3.000063 -1.511956 0.734115 32 35 0 2.545811 -0.962749 -0.253326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8965469 0.3499331 0.3214870 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1078.1420386689 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998987 0.040920 0.008348 0.016778 Ang= 5.16 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= 14599308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 4.62D-15 for 1420 153. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1519 473. Error on total polarization charges = 0.01153 SCF Done: E(RB3LYP) = -3040.12879658 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19765144D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262588. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.40D+02 1.48D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.28D+01 1.18D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.80D-01 1.24D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.61D-03 5.93D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.14D-06 2.55D-04. 53 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.36D-09 5.03D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.54D-12 9.68D-08. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.14D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 538 with 99 vectors. Isotropic polarizability for W= 0.000000 204.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000705890 0.000311595 0.000605410 2 1 -0.000049626 0.000081117 0.000291479 3 6 0.000249896 -0.000116708 0.000016768 4 1 0.000149978 0.000128951 0.000098715 5 1 -0.000525532 -0.001368829 -0.000318945 6 6 -0.000046840 0.000301560 -0.000078833 7 6 -0.000192046 -0.000108817 0.000051823 8 6 -0.000165299 0.000018099 0.000141472 9 6 -0.000009739 0.000060578 -0.000014674 10 1 0.000107415 0.000171940 0.000245312 11 6 -0.000027295 0.000679180 -0.000389446 12 1 -0.000173738 0.000034069 0.000253412 13 1 0.000280968 0.000017125 0.000834527 14 1 -0.000146556 -0.000118723 0.000079728 15 1 -0.000264030 0.000051997 -0.000046184 16 6 -0.000342418 0.000210091 -0.000204558 17 1 -0.000042265 0.000141870 0.000057011 18 1 -0.000043060 0.000111271 0.000000107 19 1 0.000367684 -0.001524349 0.000194505 20 1 0.000003284 0.000203566 0.000067708 21 1 -0.000158268 -0.000072942 -0.000171061 22 1 0.000003680 0.000115734 -0.000021640 23 1 -0.000342919 -0.000364203 0.000507393 24 8 0.001498839 0.001554288 -0.001467897 25 6 -0.000250886 -0.000171542 0.000443236 26 1 -0.000291332 -0.000274658 -0.000118592 27 6 0.000361548 0.000825394 0.000245262 28 1 -0.000473892 0.000094664 -0.000497371 29 1 -0.000052596 -0.000390556 -0.000014694 30 1 -0.000071815 -0.000104092 -0.000008608 31 1 -0.000440245 -0.000446855 -0.000415136 32 35 0.000381216 -0.000050816 -0.000366227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001554288 RMS 0.000437287 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004958136 RMS 0.000625242 Search for a saddle point. Step number 49 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 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 --- -0.01701 0.00114 0.00279 0.00306 0.00332 Eigenvalues --- 0.00450 0.00496 0.00587 0.01018 0.01457 Eigenvalues --- 0.01749 0.02039 0.03062 0.03398 0.03692 Eigenvalues --- 0.03992 0.04036 0.04096 0.04296 0.04461 Eigenvalues --- 0.04511 0.04530 0.04611 0.04637 0.04778 Eigenvalues --- 0.04861 0.05075 0.05328 0.05410 0.05654 Eigenvalues --- 0.05777 0.06107 0.06233 0.06432 0.06509 Eigenvalues --- 0.07000 0.07266 0.07399 0.07776 0.07962 Eigenvalues --- 0.08411 0.09232 0.10161 0.10582 0.11911 Eigenvalues --- 0.12197 0.12252 0.12399 0.12621 0.12968 Eigenvalues --- 0.14319 0.14761 0.15151 0.16209 0.16297 Eigenvalues --- 0.17152 0.18100 0.19133 0.20818 0.21970 Eigenvalues --- 0.23433 0.24264 0.24899 0.25686 0.25957 Eigenvalues --- 0.26507 0.27202 0.27647 0.27905 0.29824 Eigenvalues --- 0.30469 0.32540 0.32809 0.32922 0.32937 Eigenvalues --- 0.32998 0.33265 0.33306 0.33356 0.33563 Eigenvalues --- 0.33616 0.33723 0.33835 0.33868 0.33911 Eigenvalues --- 0.34389 0.34495 0.34850 0.35093 0.42267 Eigenvectors required to have negative eigenvalues: R25 R16 R18 D59 R14 1 -0.63401 0.59423 0.23326 0.12779 -0.12420 D55 D60 D41 D66 D38 1 -0.09463 0.08090 -0.07788 0.07496 -0.07459 RFO step: Lambda0=8.499721571D-05 Lambda=-1.15813015D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06338807 RMS(Int)= 0.00146281 Iteration 2 RMS(Cart)= 0.00359031 RMS(Int)= 0.00015018 Iteration 3 RMS(Cart)= 0.00001142 RMS(Int)= 0.00015012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07790 0.00030 0.00000 0.00050 0.00050 2.07840 R2 2.90135 -0.00039 0.00000 -0.00034 -0.00033 2.90102 R3 2.89160 0.00074 0.00000 0.00311 0.00302 2.89461 R4 2.07357 -0.00010 0.00000 0.00084 0.00084 2.07441 R5 2.07527 0.00003 0.00000 0.00016 0.00016 2.07543 R6 2.07325 0.00048 0.00000 0.00141 0.00141 2.07466 R7 2.89867 0.00021 0.00000 0.00195 0.00201 2.90068 R8 2.91587 -0.00013 0.00000 -0.00054 -0.00044 2.91542 R9 2.07510 -0.00002 0.00000 -0.00019 -0.00019 2.07490 R10 2.07232 -0.00016 0.00000 -0.00061 -0.00061 2.07170 R11 2.89247 -0.00048 0.00000 -0.00378 -0.00379 2.88868 R12 2.07088 -0.00006 0.00000 -0.00020 -0.00020 2.07068 R13 2.93703 -0.00013 0.00000 0.00019 0.00019 2.93721 R14 2.75875 -0.00048 0.00000 -0.00753 -0.00760 2.75116 R15 2.85932 0.00024 0.00000 -0.00255 -0.00255 2.85677 R16 4.53792 -0.00040 0.00000 0.06576 0.06576 4.60369 R17 2.07262 -0.00005 0.00000 -0.00024 -0.00024 2.07239 R18 2.26257 0.00118 0.00000 0.01844 0.01844 2.28101 R19 2.06654 0.00002 0.00000 -0.00054 -0.00054 2.06600 R20 2.07704 -0.00083 0.00000 -0.00167 -0.00167 2.07538 R21 2.06485 0.00016 0.00000 0.00032 0.00032 2.06517 R22 2.06989 0.00011 0.00000 0.00062 0.00062 2.07051 R23 2.07211 -0.00006 0.00000 0.00028 0.00028 2.07238 R24 2.06970 0.00072 0.00000 0.00109 0.00109 2.07078 R25 2.91583 0.00130 0.00000 -0.01381 -0.01381 2.90201 R26 2.59110 0.00099 0.00000 0.00361 0.00361 2.59471 R27 2.11850 -0.00004 0.00000 -0.00171 -0.00171 2.11680 R28 2.91818 -0.00013 0.00000 -0.00208 -0.00208 2.91611 R29 2.11999 -0.00036 0.00000 -0.00290 -0.00290 2.11709 R30 2.07660 -0.00039 0.00000 -0.00106 -0.00106 2.07555 R31 2.07954 -0.00009 0.00000 -0.00028 -0.00028 2.07926 R32 2.07516 0.00007 0.00000 -0.00039 -0.00039 2.07477 A1 1.91242 0.00052 0.00000 0.00144 0.00153 1.91395 A2 1.91835 -0.00054 0.00000 -0.00969 -0.00968 1.90867 A3 1.87399 0.00007 0.00000 -0.00288 -0.00289 1.87110 A4 1.93509 0.00028 0.00000 0.00243 0.00222 1.93731 A5 1.92086 -0.00063 0.00000 -0.00032 -0.00033 1.92053 A6 1.90211 0.00029 0.00000 0.00884 0.00895 1.91106 A7 1.92807 0.00039 0.00000 -0.00093 -0.00099 1.92708 A8 1.90609 -0.00063 0.00000 -0.00268 -0.00267 1.90343 A9 1.93732 -0.00037 0.00000 -0.00390 -0.00389 1.93343 A10 1.86569 -0.00022 0.00000 -0.00142 -0.00141 1.86427 A11 1.92062 0.00004 0.00000 -0.00511 -0.00507 1.91555 A12 1.90447 0.00079 0.00000 0.01439 0.01434 1.91882 A13 1.96339 0.00004 0.00000 0.00753 0.00749 1.97088 A14 1.92758 0.00001 0.00000 0.00299 0.00297 1.93054 A15 1.90888 0.00004 0.00000 -0.00813 -0.00811 1.90077 A16 1.90280 0.00003 0.00000 0.00035 0.00031 1.90310 A17 1.88804 -0.00017 0.00000 -0.00356 -0.00352 1.88452 A18 1.87045 0.00003 0.00000 0.00037 0.00037 1.87081 A19 1.95105 0.00049 0.00000 0.00140 0.00139 1.95244 A20 1.88889 0.00007 0.00000 0.00039 0.00041 1.88930 A21 1.95959 -0.00081 0.00000 -0.00136 -0.00137 1.95822 A22 1.88872 -0.00058 0.00000 -0.00329 -0.00329 1.88543 A23 1.89821 0.00022 0.00000 0.00294 0.00295 1.90116 A24 1.87456 0.00062 0.00000 -0.00030 -0.00030 1.87425 A25 2.03286 -0.00051 0.00000 0.00294 0.00268 2.03554 A26 2.01550 0.00041 0.00000 0.00357 0.00353 2.01903 A27 1.76257 -0.00022 0.00000 -0.01018 -0.01017 1.75240 A28 2.02915 0.00012 0.00000 0.00912 0.00910 2.03825 A29 1.84622 0.00051 0.00000 -0.00336 -0.00331 1.84291 A30 1.70848 -0.00028 0.00000 -0.01034 -0.01033 1.69815 A31 2.02722 0.00001 0.00000 -0.00531 -0.00498 2.02223 A32 1.95903 -0.00049 0.00000 0.00016 -0.00030 1.95874 A33 1.81208 0.00165 0.00000 0.02304 0.02291 1.83498 A34 1.94607 0.00030 0.00000 0.00165 0.00178 1.94785 A35 1.87234 -0.00193 0.00000 -0.02361 -0.02350 1.84884 A36 1.82818 0.00053 0.00000 0.00523 0.00510 1.83329 A37 1.95150 0.00009 0.00000 0.00051 0.00051 1.95201 A38 1.89898 -0.00021 0.00000 -0.00429 -0.00429 1.89469 A39 1.94266 -0.00013 0.00000 0.00062 0.00062 1.94328 A40 1.88671 0.00011 0.00000 0.00093 0.00093 1.88765 A41 1.90199 -0.00003 0.00000 0.00060 0.00060 1.90259 A42 1.87979 0.00019 0.00000 0.00168 0.00168 1.88147 A43 1.93437 0.00015 0.00000 -0.00041 -0.00041 1.93396 A44 1.91319 -0.00002 0.00000 -0.00469 -0.00470 1.90849 A45 1.95484 -0.00071 0.00000 -0.00125 -0.00125 1.95358 A46 1.87727 0.00000 0.00000 -0.00114 -0.00115 1.87612 A47 1.88030 0.00068 0.00000 0.00340 0.00340 1.88370 A48 1.90182 -0.00006 0.00000 0.00432 0.00431 1.90613 A49 1.83837 0.00248 0.00000 0.03204 0.03204 1.87041 A50 1.97170 -0.00011 0.00000 -0.00509 -0.00509 1.96662 A51 1.97062 0.00058 0.00000 0.00407 0.00406 1.97468 A52 1.97204 0.00050 0.00000 0.00405 0.00404 1.97608 A53 1.86868 -0.00067 0.00000 -0.00405 -0.00405 1.86463 A54 1.81015 0.00020 0.00000 0.00184 0.00184 1.81199 A55 1.85899 -0.00060 0.00000 -0.00119 -0.00121 1.85778 A56 1.91398 0.00058 0.00000 0.00821 0.00820 1.92218 A57 1.96359 0.00037 0.00000 -0.00057 -0.00057 1.96302 A58 1.92338 -0.00002 0.00000 0.00031 0.00030 1.92368 A59 1.89401 -0.00052 0.00000 -0.00460 -0.00460 1.88942 A60 1.87453 -0.00019 0.00000 -0.00040 -0.00041 1.87412 A61 1.89193 -0.00026 0.00000 -0.00314 -0.00314 1.88879 A62 3.09338 -0.00125 0.00000 -0.00649 -0.00632 3.08706 A63 2.94168 0.00496 0.00000 0.09314 0.09289 3.03457 D1 0.95899 -0.00009 0.00000 -0.00049 -0.00048 0.95851 D2 3.00619 -0.00051 0.00000 -0.00437 -0.00436 3.00183 D3 -1.17650 -0.00017 0.00000 0.00932 0.00927 -1.16723 D4 3.07952 -0.00024 0.00000 -0.01008 -0.01014 3.06938 D5 -1.15646 -0.00066 0.00000 -0.01396 -0.01402 -1.17049 D6 0.94403 -0.00032 0.00000 -0.00028 -0.00039 0.94364 D7 -1.09789 -0.00011 0.00000 0.00235 0.00233 -1.09556 D8 0.94932 -0.00052 0.00000 -0.00153 -0.00156 0.94776 D9 3.04981 -0.00019 0.00000 0.01216 0.01207 3.06189 D10 1.27098 0.00014 0.00000 -0.01577 -0.01582 1.25516 D11 -0.99688 0.00018 0.00000 -0.01332 -0.01343 -1.01031 D12 -2.96166 -0.00112 0.00000 -0.03205 -0.03199 -2.99365 D13 -0.84606 -0.00034 0.00000 -0.01272 -0.01275 -0.85881 D14 -3.11393 -0.00030 0.00000 -0.01027 -0.01036 -3.12429 D15 1.20448 -0.00159 0.00000 -0.02900 -0.02892 1.17556 D16 -2.96292 0.00008 0.00000 -0.01965 -0.01969 -2.98261 D17 1.05240 0.00012 0.00000 -0.01720 -0.01730 1.03510 D18 -0.91238 -0.00118 0.00000 -0.03593 -0.03586 -0.94824 D19 -0.98326 0.00045 0.00000 0.01381 0.01380 -0.96946 D20 -3.11363 0.00036 0.00000 0.00594 0.00594 -3.10770 D21 1.11515 0.00030 0.00000 0.00864 0.00864 1.12380 D22 -3.12307 0.00017 0.00000 0.02115 0.02112 -3.10195 D23 1.02975 0.00008 0.00000 0.01328 0.01325 1.04300 D24 -1.02465 0.00001 0.00000 0.01598 0.01596 -1.00869 D25 1.11819 -0.00006 0.00000 0.01738 0.01736 1.13555 D26 -1.01218 -0.00014 0.00000 0.00950 0.00949 -1.00269 D27 -3.06658 -0.00021 0.00000 0.01221 0.01220 -3.05438 D28 0.86171 0.00025 0.00000 -0.01462 -0.01461 0.84710 D29 2.94006 -0.00012 0.00000 -0.01758 -0.01757 2.92249 D30 -1.27715 0.00020 0.00000 -0.01851 -0.01850 -1.29564 D31 3.00606 0.00032 0.00000 -0.00545 -0.00546 3.00060 D32 -1.19878 -0.00005 0.00000 -0.00841 -0.00841 -1.20719 D33 0.86720 0.00027 0.00000 -0.00934 -0.00934 0.85786 D34 -1.24869 0.00028 0.00000 -0.00677 -0.00677 -1.25547 D35 0.82965 -0.00009 0.00000 -0.00973 -0.00973 0.81992 D36 2.89563 0.00023 0.00000 -0.01065 -0.01065 2.88498 D37 -0.75210 -0.00042 0.00000 0.00426 0.00429 -0.74781 D38 3.05776 -0.00049 0.00000 -0.02121 -0.02120 3.03655 D39 1.23696 -0.00017 0.00000 -0.00492 -0.00492 1.23204 D40 -2.83055 -0.00043 0.00000 0.00504 0.00506 -2.82549 D41 0.97931 -0.00050 0.00000 -0.02043 -0.02043 0.95888 D42 -0.84149 -0.00018 0.00000 -0.00414 -0.00415 -0.84564 D43 1.42141 -0.00097 0.00000 0.00560 0.00563 1.42704 D44 -1.05191 -0.00103 0.00000 -0.01987 -0.01986 -1.07178 D45 -2.87270 -0.00071 0.00000 -0.00358 -0.00358 -2.87629 D46 -2.80402 -0.00009 0.00000 -0.03044 -0.03045 -2.83447 D47 -0.73450 -0.00001 0.00000 -0.03504 -0.03505 -0.76955 D48 1.37869 -0.00058 0.00000 -0.03364 -0.03364 1.34505 D49 1.31069 -0.00032 0.00000 -0.03344 -0.03343 1.27726 D50 -2.90297 -0.00023 0.00000 -0.03804 -0.03803 -2.94100 D51 -0.78978 -0.00080 0.00000 -0.03664 -0.03663 -0.82641 D52 -0.72960 -0.00009 0.00000 -0.03094 -0.03094 -0.76054 D53 1.33993 -0.00000 0.00000 -0.03554 -0.03554 1.30439 D54 -2.83007 -0.00057 0.00000 -0.03414 -0.03413 -2.86421 D55 0.76203 0.00024 0.00000 0.00868 0.00874 0.77076 D56 3.03607 -0.00017 0.00000 0.00558 0.00540 3.04147 D57 -1.25491 -0.00049 0.00000 -0.00081 -0.00092 -1.25583 D58 -3.05308 0.00042 0.00000 0.03219 0.03233 -3.02075 D59 -0.77904 0.00000 0.00000 0.02909 0.02900 -0.75004 D60 1.21317 -0.00032 0.00000 0.02270 0.02268 1.23584 D61 -1.17919 0.00044 0.00000 0.02183 0.02196 -1.15723 D62 1.09485 0.00003 0.00000 0.01872 0.01863 1.11348 D63 3.08706 -0.00029 0.00000 0.01234 0.01230 3.09936 D64 -0.78239 -0.00012 0.00000 -0.00617 -0.00617 -0.78856 D65 1.30026 -0.00007 0.00000 -0.00750 -0.00749 1.29277 D66 -2.91419 -0.00005 0.00000 -0.00776 -0.00775 -2.92195 D67 3.02602 0.00006 0.00000 -0.02917 -0.02919 2.99683 D68 -1.17451 0.00011 0.00000 -0.03050 -0.03051 -1.20502 D69 0.89422 0.00013 0.00000 -0.03076 -0.03077 0.86345 D70 1.07135 -0.00041 0.00000 -0.02235 -0.02234 1.04901 D71 -3.12918 -0.00036 0.00000 -0.02367 -0.02366 3.13034 D72 -1.06045 -0.00035 0.00000 -0.02393 -0.02393 -1.08438 D73 2.56855 0.00006 0.00000 -0.03649 -0.03501 2.53354 D74 -1.55446 -0.00041 0.00000 -0.04611 -0.04679 -1.60125 D75 0.55402 -0.00101 0.00000 -0.06329 -0.06409 0.48993 D76 2.25812 0.00021 0.00000 0.03165 0.03165 2.28977 D77 -1.90134 -0.00033 0.00000 0.02552 0.02551 -1.87583 D78 0.20984 -0.00031 0.00000 0.03001 0.03002 0.23987 D79 1.02066 0.00041 0.00000 0.02656 0.02656 1.04723 D80 3.13030 0.00040 0.00000 0.02605 0.02606 -3.12683 D81 -1.03931 0.00030 0.00000 0.02187 0.02187 -1.01744 D82 -3.08165 0.00017 0.00000 0.01983 0.01983 -3.06182 D83 -0.97201 0.00016 0.00000 0.01933 0.01933 -0.95269 D84 1.14156 0.00006 0.00000 0.01515 0.01514 1.15670 D85 -1.15362 -0.00016 0.00000 0.01964 0.01964 -1.13398 D86 0.95601 -0.00017 0.00000 0.01914 0.01914 0.97515 D87 3.06959 -0.00027 0.00000 0.01495 0.01495 3.08454 Item Value Threshold Converged? Maximum Force 0.004958 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.250234 0.001800 NO RMS Displacement 0.065652 0.001200 NO Predicted change in Energy=-5.676404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019755 0.014248 0.050558 2 1 0 -0.085478 0.105498 1.141545 3 6 0 1.507389 0.031078 -0.328066 4 1 0 2.051347 -0.748975 0.221321 5 1 0 1.608217 -0.203480 -1.395828 6 6 0 2.128997 1.403087 -0.032521 7 6 0 1.383757 2.562381 -0.725925 8 6 0 -0.126874 2.479811 -0.507144 9 6 0 -0.732877 1.161785 -0.629888 10 1 0 -1.795459 1.179140 -0.359183 11 6 0 -0.929367 3.649836 -1.029054 12 1 0 -0.469936 4.606936 -0.768011 13 1 0 -0.976853 3.580418 -2.124071 14 1 0 -1.953590 3.631028 -0.648381 15 1 0 1.737935 3.505063 -0.293965 16 6 0 1.669974 2.614599 -2.252760 17 1 0 1.400750 3.592990 -2.665991 18 1 0 2.742687 2.467192 -2.426586 19 1 0 1.107470 1.850511 -2.800995 20 1 0 3.183978 1.422971 -0.336176 21 1 0 2.099699 1.580829 1.048874 22 1 0 -0.431577 -0.943218 -0.240252 23 1 0 -0.713915 0.896765 -1.807342 24 8 0 -0.688929 0.382556 -3.254158 25 6 0 -1.863990 0.777080 -3.844819 26 1 0 -1.704457 1.264199 -4.840824 27 6 0 -2.850586 -0.387910 -4.069975 28 1 0 -3.109458 -0.854933 -3.110177 29 1 0 -3.781866 -0.062196 -4.557091 30 1 0 -2.387684 -1.161398 -4.696764 31 1 0 -2.417258 1.551451 -3.253756 32 35 0 -0.260257 3.044014 1.859031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099842 0.000000 3 C 1.535153 2.168529 0.000000 4 H 2.176933 2.478500 1.098271 0.000000 5 H 2.159317 3.066322 1.097861 1.763264 0.000000 6 C 2.526791 2.822422 1.534976 2.168372 2.170455 7 C 2.992726 3.417948 2.565361 3.508281 2.854670 8 C 2.532100 2.890891 2.949437 3.962369 3.316678 9 C 1.531764 2.161675 2.527525 3.482451 2.816262 10 H 2.195418 2.515735 3.496830 4.341950 3.817235 11 C 3.909462 4.240988 4.418662 5.458721 4.628380 12 H 4.690696 4.904809 5.004183 6.001786 5.277593 13 H 4.294160 4.851172 4.689873 5.780529 4.640131 14 H 4.178959 4.372989 5.004060 5.998360 5.286643 15 H 3.905973 4.116135 3.481794 4.296579 3.870946 16 C 3.845818 4.571488 3.225750 4.192869 2.946136 17 H 4.700444 5.372969 4.261981 5.254760 4.008683 18 H 4.423521 5.129101 3.444474 4.222925 3.079281 19 H 3.561789 4.473457 3.096070 4.096660 2.538527 20 H 3.485164 3.822137 2.179078 2.512171 2.500245 21 H 2.788723 2.638217 2.156044 2.472887 3.066249 22 H 1.097731 1.768884 2.171762 2.532922 2.458318 23 H 2.183781 3.117205 2.805684 3.804025 2.602342 24 O 3.399858 4.445572 3.675508 4.568198 3.012260 25 C 4.393674 5.336474 4.928516 5.847411 4.360652 26 H 5.334876 6.304952 5.674639 6.616967 4.999589 27 C 5.037795 5.920237 5.759286 6.524917 5.202500 28 H 4.531853 5.305093 5.462639 6.143616 5.061604 29 H 5.973993 6.794546 6.772708 7.571741 6.250323 30 H 5.451145 6.402424 5.973200 6.637971 5.270770 31 H 4.384121 5.181374 5.125822 6.110364 4.768242 32 Br 3.539556 3.029886 4.121377 4.734171 4.963015 6 7 8 9 10 6 C 0.000000 7 C 1.542776 0.000000 8 C 2.544318 1.528623 0.000000 9 C 2.933495 2.539888 1.455850 0.000000 10 H 3.944390 3.486441 2.120805 1.096660 0.000000 11 C 3.923589 2.573905 1.511735 2.527516 2.702440 12 H 4.190471 2.760100 2.170347 3.457930 3.697829 13 H 4.331473 2.926379 2.132664 2.853401 3.090483 14 H 4.691537 3.505125 2.163825 2.754567 2.473943 15 H 2.153970 1.095756 2.138714 3.421799 4.230727 16 C 2.570588 1.554307 2.508785 3.243158 4.201833 17 H 3.501597 2.196883 2.869394 3.822151 4.622098 18 H 2.690815 2.178991 3.452361 4.124531 5.150534 19 H 2.984653 2.211110 2.679809 2.928297 3.852296 20 H 1.097992 2.165861 3.479638 3.936525 4.985456 21 H 1.096297 2.150798 2.861291 3.319235 4.161278 22 H 3.479200 3.977504 3.446912 2.161859 2.525613 23 H 3.389469 2.888593 2.131002 1.207060 1.829381 24 O 4.400129 3.929329 3.501495 2.737868 3.199974 25 C 5.556028 4.843827 4.130005 3.429752 3.509417 26 H 6.150971 5.306104 4.769409 4.322782 4.483372 27 C 6.656196 6.149516 5.323176 4.326713 4.164002 28 H 6.481668 6.127942 5.176109 3.983356 3.664971 29 H 7.586639 6.946214 6.018541 5.120292 4.807198 30 H 6.980842 6.622527 5.993545 4.967399 4.964218 31 H 5.573760 4.675427 3.694805 3.142239 2.983923 32 Br 3.461090 3.101089 2.436165 3.156085 3.279493 11 12 13 14 15 11 C 0.000000 12 H 1.093280 0.000000 13 H 1.098243 1.774712 0.000000 14 H 1.092840 1.779870 1.770378 0.000000 15 H 2.770526 2.512676 3.274911 3.710638 0.000000 16 C 3.053808 3.279193 2.820472 4.091134 2.152770 17 H 2.848200 2.851295 2.438613 3.914562 2.397484 18 H 4.103136 4.201230 3.894325 5.154760 2.575806 19 H 3.244388 3.770825 2.791990 4.144162 3.069239 20 H 4.728489 4.865717 5.016340 5.600677 2.535336 21 H 4.215900 4.365939 4.850888 4.849034 2.374187 22 H 4.686805 5.575321 4.930455 4.838059 4.949431 23 H 2.869068 3.860713 2.715042 3.218102 3.886528 24 O 3.960305 4.906554 3.403868 4.352242 4.939884 25 C 4.129743 5.106656 3.406859 4.286055 5.746679 26 H 4.563071 5.411630 3.643491 4.820843 6.127435 27 C 5.407557 6.443520 4.800526 5.353856 7.104085 28 H 5.420038 6.502678 5.019237 5.245981 7.101959 29 H 5.861994 6.864896 5.201569 5.679834 7.833759 30 H 6.223083 7.237855 5.576201 6.288497 7.627662 31 H 3.400931 4.393971 2.732702 3.365651 5.462837 32 Br 3.025849 3.063991 4.082444 3.082057 2.973337 16 17 18 19 20 16 C 0.000000 17 H 1.095669 0.000000 18 H 1.096658 1.767917 0.000000 19 H 1.095812 1.772138 1.787292 0.000000 20 H 2.717623 3.649235 2.378014 3.251155 0.000000 21 H 3.486277 4.282236 3.643885 3.984814 1.766054 22 H 4.596169 5.460660 5.146543 4.090353 4.322070 23 H 2.971916 3.532523 3.846792 2.283511 4.199380 24 O 3.398417 3.875511 4.099581 2.363746 4.959484 25 C 4.289526 4.469621 5.107772 3.327371 6.181402 26 H 4.461888 4.449211 5.201234 3.523010 6.649350 27 C 5.723006 5.991043 6.491305 4.720916 7.323695 28 H 5.967896 6.350062 6.763979 5.019711 7.245085 29 H 6.495978 6.617866 7.314824 5.536057 8.279180 30 H 6.057714 6.409405 6.681398 4.988150 7.532404 31 H 4.340247 4.369272 5.305453 3.566250 6.316852 32 Br 4.562567 4.851407 5.264686 5.001097 4.394254 21 22 23 24 25 21 H 0.000000 22 H 3.800002 0.000000 23 H 4.067227 2.433315 0.000000 24 O 5.265775 3.302656 1.535680 0.000000 25 C 6.348628 4.243129 2.342715 1.373062 0.000000 26 H 7.018576 5.259104 3.212195 2.079928 1.120161 27 C 7.388090 4.563633 3.366788 2.435557 1.543137 28 H 7.096898 3.926233 3.241056 2.722328 2.180448 29 H 8.289703 5.534956 4.230017 3.385513 2.211326 30 H 7.789017 4.871803 3.922537 2.711213 2.181230 31 H 6.238300 4.387198 2.328541 2.086490 1.120318 32 Br 2.892517 4.509363 4.273029 5.780296 6.343883 26 27 28 29 30 26 H 0.000000 27 C 2.153436 0.000000 28 H 3.075692 1.098333 0.000000 29 H 2.481018 1.100297 1.781607 0.000000 30 H 2.524098 1.097919 1.769784 1.780870 0.000000 31 H 1.763345 2.148281 2.508075 2.482880 3.072898 32 Br 7.081067 7.324003 6.929124 7.950905 8.074025 31 32 31 H 0.000000 32 Br 5.746389 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168871 0.684366 -1.786777 2 1 0 0.766126 0.395000 -2.288473 3 6 0 -0.036844 2.108900 -1.230029 4 1 0 0.255062 2.806084 -2.026851 5 1 0 -1.015554 2.441307 -0.859987 6 6 0 0.995611 2.156472 -0.095161 7 6 0 0.685331 1.160684 1.041627 8 6 0 0.382083 -0.238498 0.505886 9 6 0 -0.475456 -0.316008 -0.668047 10 1 0 -0.556802 -1.343913 -1.041489 11 6 0 0.204993 -1.316127 1.551208 12 1 0 0.979594 -1.267137 2.321179 13 1 0 -0.769798 -1.175017 2.037016 14 1 0 0.212923 -2.311951 1.101131 15 1 0 1.567323 1.092419 1.688241 16 6 0 -0.503501 1.630651 1.925754 17 1 0 -0.511283 1.097519 2.882938 18 1 0 -0.393175 2.699559 2.144663 19 1 0 -1.469393 1.460461 1.436988 20 1 0 1.062821 3.169054 0.324059 21 1 0 1.982743 1.908206 -0.502349 22 1 0 -0.966493 0.647355 -2.540064 23 1 0 -1.585147 -0.032449 -0.287032 24 8 0 -3.029935 0.384006 0.025163 25 6 0 -3.713441 -0.754533 0.374233 26 1 0 -4.300708 -0.632776 1.320305 27 6 0 -4.705877 -1.222741 -0.710720 28 1 0 -4.170476 -1.438088 -1.645229 29 1 0 -5.258069 -2.126886 -0.413635 30 1 0 -5.434858 -0.430360 -0.925536 31 1 0 -3.041553 -1.625509 0.586552 32 35 0 2.597201 -0.907541 -0.256045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9162017 0.3444121 0.3187920 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1076.4277162054 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999659 -0.025151 0.005909 -0.003755 Ang= -2.99 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14427747. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 348. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 2183 2091. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2183 2091. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -3040.12942756 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19763508D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262588. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.47D+02 1.49D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.47D+01 1.26D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.95D-01 1.26D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.72D-03 6.24D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.60D-06 2.85D-04. 54 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.76D-09 5.24D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.81D-12 1.14D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.33D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 539 with 99 vectors. Isotropic polarizability for W= 0.000000 205.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127208 -0.000029403 0.000046985 2 1 0.000148964 0.000079307 0.000005251 3 6 0.000004306 0.000043934 -0.000032761 4 1 0.000025195 0.000007478 -0.000022630 5 1 -0.000124134 -0.000187693 0.000107858 6 6 0.000004415 -0.000032403 -0.000054591 7 6 -0.000025478 0.000037151 0.000027768 8 6 0.000127842 0.000066946 -0.000058487 9 6 -0.000178488 -0.000129370 0.000017386 10 1 -0.000029001 0.000083030 -0.000015786 11 6 -0.000054847 0.000039128 0.000051890 12 1 -0.000053440 -0.000018938 0.000073327 13 1 0.000054747 -0.000111518 0.000039754 14 1 -0.000005589 -0.000065943 -0.000055652 15 1 -0.000005643 -0.000006843 0.000092138 16 6 0.000091453 -0.000058299 -0.000014968 17 1 -0.000092523 -0.000007215 -0.000024771 18 1 0.000056270 0.000150492 0.000026033 19 1 -0.000045340 -0.000219885 0.000234145 20 1 0.000000147 0.000020075 -0.000063919 21 1 0.000086675 0.000009450 -0.000078525 22 1 -0.000316553 0.000321354 -0.000303455 23 1 0.000099792 0.000251623 -0.000074539 24 8 0.000069415 0.000168558 -0.000182851 25 6 -0.000014873 0.000016998 0.000081149 26 1 0.000003479 0.000008105 0.000017643 27 6 -0.000013355 -0.000243807 0.000072210 28 1 -0.000093457 0.000080382 0.000051953 29 1 -0.000026832 -0.000003585 0.000003876 30 1 0.000160657 -0.000145824 -0.000102171 31 1 -0.000009642 -0.000037486 0.000036245 32 35 0.000028627 -0.000085798 0.000099497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321354 RMS 0.000103719 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000709370 RMS 0.000147638 Search for a saddle point. Step number 50 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 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 --- -0.01858 0.00162 0.00257 0.00281 0.00331 Eigenvalues --- 0.00437 0.00490 0.00602 0.00999 0.01368 Eigenvalues --- 0.01705 0.02067 0.03034 0.03570 0.03918 Eigenvalues --- 0.03985 0.04025 0.04160 0.04273 0.04421 Eigenvalues --- 0.04460 0.04518 0.04595 0.04635 0.04765 Eigenvalues --- 0.04827 0.05093 0.05316 0.05450 0.05598 Eigenvalues --- 0.05862 0.06006 0.06192 0.06398 0.06713 Eigenvalues --- 0.06906 0.07040 0.07215 0.07743 0.07875 Eigenvalues --- 0.08784 0.09277 0.10410 0.10624 0.12131 Eigenvalues --- 0.12205 0.12290 0.12487 0.12705 0.12995 Eigenvalues --- 0.14283 0.14775 0.15159 0.16282 0.16394 Eigenvalues --- 0.17308 0.17891 0.18963 0.20063 0.23131 Eigenvalues --- 0.23379 0.24232 0.25250 0.25757 0.25874 Eigenvalues --- 0.26779 0.27430 0.27668 0.28008 0.29824 Eigenvalues --- 0.30632 0.32497 0.32760 0.32948 0.32980 Eigenvalues --- 0.33064 0.33333 0.33369 0.33440 0.33529 Eigenvalues --- 0.33599 0.33671 0.33829 0.33885 0.33930 Eigenvalues --- 0.34379 0.34443 0.35001 0.35426 0.41999 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 -0.65776 0.57728 0.25225 -0.12235 0.11781 D55 D41 D38 D68 D43 1 -0.09047 -0.07129 -0.06967 -0.06963 0.06890 RFO step: Lambda0=4.486189764D-08 Lambda=-1.95389316D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05876480 RMS(Int)= 0.00095102 Iteration 2 RMS(Cart)= 0.00196075 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07840 0.00000 0.00000 -0.00022 -0.00022 2.07818 R2 2.90102 -0.00008 0.00000 -0.00030 -0.00030 2.90072 R3 2.89461 -0.00034 0.00000 -0.00144 -0.00144 2.89318 R4 2.07441 -0.00007 0.00000 -0.00055 -0.00055 2.07386 R5 2.07543 -0.00000 0.00000 0.00005 0.00005 2.07549 R6 2.07466 -0.00008 0.00000 -0.00052 -0.00052 2.07414 R7 2.90068 0.00008 0.00000 0.00094 0.00094 2.90162 R8 2.91542 -0.00004 0.00000 0.00060 0.00060 2.91603 R9 2.07490 0.00002 0.00000 0.00004 0.00004 2.07494 R10 2.07170 -0.00008 0.00000 -0.00014 -0.00014 2.07156 R11 2.88868 0.00001 0.00000 0.00024 0.00024 2.88891 R12 2.07068 0.00003 0.00000 0.00019 0.00019 2.07087 R13 2.93721 -0.00021 0.00000 -0.00111 -0.00111 2.93611 R14 2.75116 -0.00024 0.00000 0.00017 0.00017 2.75133 R15 2.85677 -0.00012 0.00000 -0.00050 -0.00050 2.85627 R16 4.60369 0.00007 0.00000 -0.00773 -0.00773 4.59595 R17 2.07239 0.00003 0.00000 0.00002 0.00002 2.07241 R18 2.28101 0.00007 0.00000 -0.00372 -0.00372 2.27729 R19 2.06600 -0.00002 0.00000 -0.00004 -0.00004 2.06596 R20 2.07538 -0.00003 0.00000 0.00036 0.00036 2.07574 R21 2.06517 -0.00002 0.00000 -0.00011 -0.00011 2.06505 R22 2.07051 0.00002 0.00000 0.00005 0.00005 2.07056 R23 2.07238 0.00003 0.00000 0.00002 0.00002 2.07240 R24 2.07078 0.00006 0.00000 -0.00046 -0.00046 2.07033 R25 2.90201 0.00008 0.00000 0.00645 0.00645 2.90847 R26 2.59471 -0.00017 0.00000 -0.00146 -0.00146 2.59325 R27 2.11680 -0.00001 0.00000 0.00027 0.00027 2.11707 R28 2.91611 0.00022 0.00000 0.00182 0.00182 2.91792 R29 2.11709 -0.00000 0.00000 0.00070 0.00070 2.11779 R30 2.07555 0.00003 0.00000 0.00019 0.00019 2.07574 R31 2.07926 0.00002 0.00000 0.00019 0.00019 2.07945 R32 2.07477 0.00023 0.00000 0.00050 0.00050 2.07526 A1 1.91395 -0.00009 0.00000 0.00084 0.00084 1.91479 A2 1.90867 0.00005 0.00000 0.00164 0.00164 1.91031 A3 1.87110 0.00013 0.00000 0.00304 0.00304 1.87415 A4 1.93731 0.00015 0.00000 -0.00107 -0.00107 1.93624 A5 1.92053 0.00016 0.00000 0.00119 0.00118 1.92171 A6 1.91106 -0.00041 0.00000 -0.00551 -0.00550 1.90555 A7 1.92708 0.00010 0.00000 0.00051 0.00052 1.92760 A8 1.90343 -0.00015 0.00000 -0.00233 -0.00233 1.90110 A9 1.93343 -0.00007 0.00000 0.00072 0.00071 1.93414 A10 1.86427 -0.00004 0.00000 -0.00019 -0.00019 1.86408 A11 1.91555 0.00000 0.00000 -0.00136 -0.00136 1.91419 A12 1.91882 0.00016 0.00000 0.00264 0.00264 1.92145 A13 1.97088 -0.00016 0.00000 0.00283 0.00282 1.97370 A14 1.93054 0.00006 0.00000 -0.00073 -0.00073 1.92982 A15 1.90077 0.00006 0.00000 -0.00063 -0.00062 1.90015 A16 1.90310 0.00005 0.00000 -0.00087 -0.00087 1.90223 A17 1.88452 0.00003 0.00000 -0.00007 -0.00007 1.88445 A18 1.87081 -0.00003 0.00000 -0.00069 -0.00069 1.87012 A19 1.95244 0.00017 0.00000 0.00065 0.00065 1.95309 A20 1.88930 0.00003 0.00000 -0.00010 -0.00010 1.88921 A21 1.95822 -0.00023 0.00000 -0.00168 -0.00168 1.95653 A22 1.88543 -0.00006 0.00000 -0.00031 -0.00031 1.88513 A23 1.90116 -0.00006 0.00000 0.00156 0.00156 1.90272 A24 1.87425 0.00016 0.00000 -0.00013 -0.00014 1.87412 A25 2.03554 -0.00006 0.00000 -0.00089 -0.00090 2.03463 A26 2.01903 0.00019 0.00000 0.00218 0.00217 2.02120 A27 1.75240 -0.00001 0.00000 0.00073 0.00073 1.75313 A28 2.03825 -0.00015 0.00000 -0.00416 -0.00415 2.03410 A29 1.84291 -0.00003 0.00000 -0.00000 0.00000 1.84291 A30 1.69815 0.00007 0.00000 0.00404 0.00404 1.70219 A31 2.02223 -0.00001 0.00000 0.00039 0.00039 2.02262 A32 1.95874 0.00004 0.00000 0.00095 0.00097 1.95970 A33 1.83498 -0.00030 0.00000 -0.00530 -0.00530 1.82969 A34 1.94785 -0.00004 0.00000 0.00019 0.00018 1.94802 A35 1.84884 0.00023 0.00000 -0.00001 -0.00002 1.84882 A36 1.83329 0.00009 0.00000 0.00370 0.00370 1.83698 A37 1.95201 0.00004 0.00000 0.00211 0.00211 1.95412 A38 1.89469 -0.00019 0.00000 -0.00230 -0.00230 1.89239 A39 1.94328 -0.00001 0.00000 -0.00033 -0.00033 1.94295 A40 1.88765 0.00010 0.00000 0.00066 0.00066 1.88831 A41 1.90259 0.00001 0.00000 0.00021 0.00021 1.90280 A42 1.88147 0.00005 0.00000 -0.00042 -0.00042 1.88105 A43 1.93396 0.00009 0.00000 0.00089 0.00089 1.93485 A44 1.90849 0.00004 0.00000 -0.00068 -0.00068 1.90781 A45 1.95358 -0.00042 0.00000 -0.00090 -0.00090 1.95268 A46 1.87612 -0.00002 0.00000 -0.00036 -0.00036 1.87576 A47 1.88370 0.00017 0.00000 -0.00069 -0.00069 1.88301 A48 1.90613 0.00017 0.00000 0.00180 0.00180 1.90793 A49 1.87041 0.00041 0.00000 0.00442 0.00442 1.87483 A50 1.96662 0.00011 0.00000 0.00016 0.00016 1.96678 A51 1.97468 -0.00049 0.00000 -0.00091 -0.00091 1.97377 A52 1.97608 0.00018 0.00000 0.00055 0.00055 1.97663 A53 1.86463 0.00014 0.00000 -0.00010 -0.00010 1.86453 A54 1.81199 -0.00003 0.00000 -0.00022 -0.00022 1.81177 A55 1.85778 0.00012 0.00000 0.00058 0.00058 1.85836 A56 1.92218 -0.00003 0.00000 -0.00005 -0.00005 1.92213 A57 1.96302 0.00003 0.00000 0.00017 0.00017 1.96319 A58 1.92368 -0.00006 0.00000 -0.00030 -0.00030 1.92338 A59 1.88942 -0.00003 0.00000 -0.00078 -0.00078 1.88863 A60 1.87412 0.00007 0.00000 0.00086 0.00086 1.87498 A61 1.88879 0.00004 0.00000 0.00013 0.00013 1.88893 A62 3.08706 -0.00071 0.00000 -0.01327 -0.01326 3.07381 A63 3.03457 -0.00046 0.00000 -0.01228 -0.01228 3.02230 D1 0.95851 0.00004 0.00000 -0.00347 -0.00347 0.95504 D2 3.00183 -0.00005 0.00000 -0.00479 -0.00479 2.99705 D3 -1.16723 0.00001 0.00000 -0.00258 -0.00258 -1.16981 D4 3.06938 0.00014 0.00000 -0.00155 -0.00156 3.06782 D5 -1.17049 0.00006 0.00000 -0.00288 -0.00288 -1.17336 D6 0.94364 0.00011 0.00000 -0.00067 -0.00067 0.94297 D7 -1.09556 -0.00017 0.00000 -0.00839 -0.00839 -1.10395 D8 0.94776 -0.00025 0.00000 -0.00971 -0.00971 0.93805 D9 3.06189 -0.00020 0.00000 -0.00750 -0.00751 3.05438 D10 1.25516 -0.00008 0.00000 -0.00418 -0.00419 1.25098 D11 -1.01031 -0.00005 0.00000 -0.00576 -0.00575 -1.01606 D12 -2.99365 -0.00000 0.00000 -0.00758 -0.00758 -3.00122 D13 -0.85881 -0.00010 0.00000 -0.00563 -0.00563 -0.86444 D14 -3.12429 -0.00007 0.00000 -0.00720 -0.00719 -3.13148 D15 1.17556 -0.00002 0.00000 -0.00902 -0.00901 1.16655 D16 -2.98261 -0.00013 0.00000 -0.00274 -0.00274 -2.98536 D17 1.03510 -0.00010 0.00000 -0.00431 -0.00431 1.03079 D18 -0.94824 -0.00005 0.00000 -0.00613 -0.00613 -0.95437 D19 -0.96946 0.00011 0.00000 0.00616 0.00616 -0.96329 D20 -3.10770 0.00012 0.00000 0.00581 0.00581 -3.10188 D21 1.12380 0.00008 0.00000 0.00745 0.00745 1.13125 D22 -3.10195 0.00003 0.00000 0.00596 0.00596 -3.09599 D23 1.04300 0.00004 0.00000 0.00561 0.00561 1.04860 D24 -1.00869 0.00000 0.00000 0.00725 0.00725 -1.00145 D25 1.13555 -0.00001 0.00000 0.00544 0.00544 1.14099 D26 -1.00269 -0.00001 0.00000 0.00509 0.00509 -0.99760 D27 -3.05438 -0.00004 0.00000 0.00673 0.00673 -3.04765 D28 0.84710 -0.00008 0.00000 -0.00722 -0.00721 0.83988 D29 2.92249 -0.00004 0.00000 -0.00727 -0.00727 2.91522 D30 -1.29564 0.00004 0.00000 -0.00850 -0.00850 -1.30414 D31 3.00060 -0.00008 0.00000 -0.00683 -0.00684 2.99377 D32 -1.20719 -0.00003 0.00000 -0.00689 -0.00689 -1.21408 D33 0.85786 0.00005 0.00000 -0.00812 -0.00812 0.84974 D34 -1.25547 -0.00008 0.00000 -0.00815 -0.00815 -1.26362 D35 0.81992 -0.00003 0.00000 -0.00821 -0.00821 0.81172 D36 2.88498 0.00005 0.00000 -0.00944 -0.00943 2.87554 D37 -0.74781 0.00007 0.00000 0.00268 0.00269 -0.74513 D38 3.03655 0.00014 0.00000 0.00846 0.00847 3.04502 D39 1.23204 0.00001 0.00000 0.00276 0.00277 1.23481 D40 -2.82549 -0.00004 0.00000 0.00261 0.00261 -2.82288 D41 0.95888 0.00004 0.00000 0.00839 0.00840 0.96727 D42 -0.84564 -0.00010 0.00000 0.00269 0.00269 -0.84294 D43 1.42704 -0.00016 0.00000 0.00211 0.00211 1.42915 D44 -1.07178 -0.00008 0.00000 0.00789 0.00789 -1.06388 D45 -2.87629 -0.00022 0.00000 0.00219 0.00219 -2.87410 D46 -2.83447 -0.00011 0.00000 -0.02593 -0.02594 -2.86041 D47 -0.76955 -0.00005 0.00000 -0.02626 -0.02626 -0.79581 D48 1.34505 -0.00009 0.00000 -0.02505 -0.02505 1.31999 D49 1.27726 -0.00012 0.00000 -0.02674 -0.02674 1.25052 D50 -2.94100 -0.00006 0.00000 -0.02706 -0.02706 -2.96806 D51 -0.82641 -0.00010 0.00000 -0.02586 -0.02585 -0.85227 D52 -0.76054 -0.00009 0.00000 -0.02712 -0.02712 -0.78766 D53 1.30439 -0.00004 0.00000 -0.02744 -0.02744 1.27694 D54 -2.86421 -0.00008 0.00000 -0.02624 -0.02623 -2.89044 D55 0.77076 -0.00009 0.00000 0.00459 0.00459 0.77536 D56 3.04147 -0.00009 0.00000 0.00652 0.00652 3.04800 D57 -1.25583 0.00013 0.00000 0.01097 0.01096 -1.24486 D58 -3.02075 -0.00004 0.00000 0.00112 0.00112 -3.01963 D59 -0.75004 -0.00004 0.00000 0.00305 0.00306 -0.74698 D60 1.23584 0.00018 0.00000 0.00750 0.00750 1.24334 D61 -1.15723 -0.00004 0.00000 0.00414 0.00414 -1.15309 D62 1.11348 -0.00003 0.00000 0.00607 0.00607 1.11955 D63 3.09936 0.00018 0.00000 0.01052 0.01051 3.10988 D64 -0.78856 -0.00007 0.00000 0.00156 0.00156 -0.78700 D65 1.29277 -0.00004 0.00000 0.00218 0.00217 1.29494 D66 -2.92195 -0.00010 0.00000 0.00003 0.00002 -2.92193 D67 2.99683 -0.00003 0.00000 0.00612 0.00612 3.00295 D68 -1.20502 -0.00000 0.00000 0.00673 0.00673 -1.19829 D69 0.86345 -0.00006 0.00000 0.00458 0.00458 0.86802 D70 1.04901 0.00001 0.00000 0.00513 0.00513 1.05414 D71 3.13034 0.00003 0.00000 0.00574 0.00575 3.13608 D72 -1.08438 -0.00003 0.00000 0.00359 0.00360 -1.08079 D73 2.53354 -0.00044 0.00000 -0.09654 -0.09654 2.43700 D74 -1.60125 -0.00065 0.00000 -0.10116 -0.10119 -1.70245 D75 0.48993 -0.00028 0.00000 -0.09378 -0.09374 0.39619 D76 2.28977 0.00007 0.00000 0.01655 0.01655 2.30631 D77 -1.87583 -0.00003 0.00000 0.01585 0.01585 -1.85998 D78 0.23987 -0.00010 0.00000 0.01633 0.01633 0.25620 D79 1.04723 0.00009 0.00000 0.00548 0.00548 1.05271 D80 -3.12683 0.00004 0.00000 0.00456 0.00456 -3.12226 D81 -1.01744 0.00006 0.00000 0.00464 0.00464 -1.01280 D82 -3.06182 0.00000 0.00000 0.00501 0.00501 -3.05681 D83 -0.95269 -0.00005 0.00000 0.00409 0.00409 -0.94860 D84 1.15670 -0.00002 0.00000 0.00416 0.00416 1.16086 D85 -1.13398 0.00009 0.00000 0.00497 0.00497 -1.12901 D86 0.97515 0.00004 0.00000 0.00405 0.00405 0.97920 D87 3.08454 0.00006 0.00000 0.00413 0.00413 3.08866 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.294019 0.001800 NO RMS Displacement 0.059135 0.001200 NO Predicted change in Energy=-1.014454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025258 0.030971 0.012825 2 1 0 -0.129051 0.103147 1.105262 3 6 0 1.462161 0.018950 -0.366186 4 1 0 1.988145 -0.782493 0.169812 5 1 0 1.554796 -0.201798 -1.437346 6 6 0 2.117433 1.370537 -0.047587 7 6 0 1.398104 2.563213 -0.711840 8 6 0 -0.114227 2.509780 -0.494890 9 6 0 -0.748483 1.208102 -0.646930 10 1 0 -1.812177 1.243676 -0.382400 11 6 0 -0.893534 3.703667 -0.996750 12 1 0 -0.416103 4.648194 -0.722619 13 1 0 -0.943340 3.649997 -2.092739 14 1 0 -1.917672 3.698453 -0.615589 15 1 0 1.773254 3.486809 -0.256720 16 6 0 1.688344 2.645732 -2.235980 17 1 0 1.417184 3.630712 -2.632000 18 1 0 2.762213 2.505604 -2.408743 19 1 0 1.129080 1.890830 -2.799560 20 1 0 3.170858 1.371111 -0.357308 21 1 0 2.099406 1.526315 1.037362 22 1 0 -0.502003 -0.906520 -0.300545 23 1 0 -0.723222 0.963649 -1.826698 24 8 0 -0.686081 0.448355 -3.276491 25 6 0 -1.892401 0.757089 -3.853252 26 1 0 -1.780178 1.235271 -4.860141 27 6 0 -2.805897 -0.473409 -4.042033 28 1 0 -3.023305 -0.935578 -3.069568 29 1 0 -3.762154 -0.217784 -4.522763 30 1 0 -2.301934 -1.228640 -4.659814 31 1 0 -2.484805 1.505662 -3.266193 32 35 0 -0.237614 3.023752 1.879050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099727 0.000000 3 C 1.534995 2.168918 0.000000 4 H 2.177191 2.478295 1.098300 0.000000 5 H 2.157254 3.064830 1.097585 1.762939 0.000000 6 C 2.527688 2.825248 1.535472 2.167837 2.172608 7 C 2.993885 3.418477 2.568434 3.509873 2.862900 8 C 2.531834 2.890085 2.950560 3.962431 3.320620 9 C 1.531002 2.162128 2.525836 3.481188 2.813835 10 H 2.195435 2.519296 3.495927 4.341975 3.812979 11 C 3.906640 4.238706 4.418603 5.458074 4.630454 12 H 4.691736 4.907239 5.008475 6.005764 5.283720 13 H 4.286446 4.844627 4.685288 5.775786 4.637515 14 H 4.174513 4.368834 5.002421 5.995927 5.286329 15 H 3.905140 4.113749 3.483506 4.295934 3.879101 16 C 3.851042 4.575102 3.232224 4.198862 2.960419 17 H 4.694025 5.366719 4.263890 5.258567 4.016748 18 H 4.444974 5.145817 3.470680 4.249672 3.119534 19 H 3.563858 4.475080 3.088072 4.086786 2.532974 20 H 3.485417 3.825734 2.179006 2.512903 2.500437 21 H 2.792835 2.645003 2.155964 2.468931 3.067109 22 H 1.097441 1.770541 2.172267 2.537214 2.453440 23 H 2.177358 3.112859 2.793108 3.792964 2.588287 24 O 3.380902 4.430486 3.642692 4.532491 2.970973 25 C 4.354311 5.303197 4.894647 5.797758 4.317318 26 H 5.317508 6.292373 5.673432 6.600914 4.990265 27 C 4.942492 5.830314 5.654254 6.388897 5.086630 28 H 4.407227 5.185061 5.323420 5.969225 4.915444 29 H 5.881992 6.706497 6.680318 7.443460 6.147358 30 H 5.348217 6.303267 5.844667 6.475269 5.129627 31 H 4.356150 5.160062 5.118486 6.086794 4.751682 32 Br 3.533359 3.023320 4.118150 4.728953 4.961389 6 7 8 9 10 6 C 0.000000 7 C 1.543095 0.000000 8 C 2.545243 1.528747 0.000000 9 C 2.932417 2.539365 1.455940 0.000000 10 H 3.945887 3.486490 2.121015 1.096671 0.000000 11 C 3.925599 2.575542 1.511472 2.524135 2.696829 12 H 4.197321 2.763803 2.171590 3.456941 3.695337 13 H 4.329770 2.927515 2.130878 2.844500 3.077420 14 H 4.692961 3.506053 2.163313 2.751333 2.468084 15 H 2.154253 1.095857 2.138667 3.421100 4.231165 16 C 2.568910 1.553722 2.509808 3.244994 4.201805 17 H 3.503987 2.197028 2.858137 3.807841 4.602979 18 H 2.697995 2.177979 3.454961 4.136723 5.159803 19 H 2.970001 2.209762 2.690802 2.936865 3.861666 20 H 1.098013 2.165515 3.479552 3.933406 4.984727 21 H 1.096224 2.150974 2.866213 3.323939 4.170862 22 H 3.480003 3.977263 3.443726 2.156934 2.519246 23 H 3.376406 2.881239 2.129579 1.205092 1.830364 24 O 4.374463 3.923505 3.509102 2.737828 3.205682 25 C 5.562209 4.894689 4.184784 3.434016 3.505712 26 H 6.194380 5.391967 4.843055 4.337774 4.477864 27 C 6.602644 6.163188 5.359731 4.311282 4.162784 28 H 6.393568 6.111405 5.192512 3.954662 3.665631 29 H 7.557745 6.991806 6.080357 5.112480 4.804257 30 H 6.896315 6.607188 6.009029 4.945115 4.964723 31 H 5.617675 4.766563 3.782593 3.156564 2.972765 32 Br 3.462845 3.098448 2.432074 3.152482 3.280560 11 12 13 14 15 11 C 0.000000 12 H 1.093261 0.000000 13 H 1.098432 1.775276 0.000000 14 H 1.092780 1.779936 1.770209 0.000000 15 H 2.776046 2.521737 3.282907 3.714366 0.000000 16 C 3.053034 3.275487 2.820430 4.091117 2.152230 17 H 2.831746 2.835832 2.421415 3.897662 2.406128 18 H 4.097996 4.187529 3.891095 5.151661 2.563593 19 H 3.259980 3.782106 2.808769 4.161721 3.070529 20 H 4.729586 4.872270 5.013149 5.601461 2.537635 21 H 4.223289 4.378521 4.854468 4.856681 2.371616 22 H 4.678870 5.571389 4.916155 4.827955 4.947733 23 H 2.868016 3.858651 2.708449 3.220659 3.881181 24 O 3.979612 4.922784 3.423151 4.377254 4.939590 25 C 4.223702 5.207784 3.516964 4.374325 5.815793 26 H 4.669573 5.534242 3.766924 4.909419 6.236008 27 C 5.511700 6.554421 4.926595 5.471188 7.140066 28 H 5.509545 6.594253 5.129126 5.358981 7.104688 29 H 6.003293 7.022457 5.367538 5.831384 7.909733 30 H 6.303116 7.320863 5.677741 6.385895 7.630849 31 H 3.537477 4.541454 2.889858 3.486499 5.577898 32 Br 3.027002 3.072353 4.082320 3.082376 2.969768 16 17 18 19 20 16 C 0.000000 17 H 1.095694 0.000000 18 H 1.096666 1.767714 0.000000 19 H 1.095571 1.771516 1.788242 0.000000 20 H 2.711441 3.654502 2.379590 3.225455 0.000000 21 H 3.483796 4.284639 3.643345 3.974466 1.765560 22 H 4.600220 5.450269 5.171285 4.090315 4.322122 23 H 2.968597 3.513271 3.855472 2.288482 4.181985 24 O 3.398385 3.868654 4.108039 2.367067 4.924336 25 C 4.359390 4.550002 5.177774 3.394847 6.183465 26 H 4.572337 4.574481 5.315676 3.624849 6.693782 27 C 5.760995 6.055280 6.522729 4.755776 7.259549 28 H 5.976645 6.384387 6.763921 5.030286 7.144566 29 H 6.567879 6.723946 7.379247 5.598200 8.242710 30 H 6.066963 6.446485 6.682625 4.996348 7.431132 31 H 4.447052 4.488157 5.409834 3.664186 6.361308 32 Br 4.559132 4.843173 5.258575 5.004074 4.398886 21 22 23 24 25 21 H 0.000000 22 H 3.804736 0.000000 23 H 4.060378 2.423966 0.000000 24 O 5.246930 3.275031 1.539094 0.000000 25 C 6.359587 4.162034 2.348738 1.372290 0.000000 26 H 7.065156 5.197203 3.223773 2.079479 1.120303 27 C 7.339016 4.415228 3.363090 2.435020 1.544098 28 H 7.012130 3.745036 3.231434 2.724097 2.181335 29 H 8.265275 5.378668 4.230799 3.385138 2.212374 30 H 7.708397 4.727233 3.914717 2.708666 2.182058 31 H 6.287767 4.306413 2.338610 2.086484 1.120688 32 Br 2.900417 4.501952 4.267599 5.780432 6.382426 26 27 28 29 30 26 H 0.000000 27 C 2.154296 0.000000 28 H 3.076378 1.098433 0.000000 29 H 2.480609 1.100397 1.781264 0.000000 30 H 2.526503 1.098183 1.770634 1.781250 0.000000 31 H 1.763599 2.149825 2.507647 2.486133 3.074414 32 Br 7.141069 7.340670 6.922801 7.994570 8.068518 31 32 31 H 0.000000 32 Br 5.816184 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222528 0.578897 -1.782071 2 1 0 0.704069 0.283172 -2.295263 3 6 0 -0.104959 2.030453 -1.296920 4 1 0 0.154759 2.694331 -2.132430 5 1 0 -1.082036 2.360487 -0.921298 6 6 0 0.953695 2.152306 -0.191444 7 6 0 0.699192 1.202036 0.997403 8 6 0 0.408109 -0.225496 0.534270 9 6 0 -0.481202 -0.370692 -0.609323 10 1 0 -0.558962 -1.416433 -0.930363 11 6 0 0.273871 -1.258176 1.629760 12 1 0 1.063150 -1.163107 2.380241 13 1 0 -0.693476 -1.111079 2.128915 14 1 0 0.288879 -2.272568 1.223618 15 1 0 1.602152 1.179438 1.617930 16 6 0 -0.469770 1.690855 1.896645 17 1 0 -0.454244 1.182598 2.867200 18 1 0 -0.357065 2.765206 2.085712 19 1 0 -1.445616 1.504581 1.434798 20 1 0 1.005945 3.184025 0.180655 21 1 0 1.936230 1.910662 -0.613272 22 1 0 -1.041774 0.488496 -2.506668 23 1 0 -1.580848 -0.078338 -0.212391 24 8 0 -3.024638 0.356234 0.096518 25 6 0 -3.738192 -0.775764 0.400822 26 1 0 -4.348306 -0.664224 1.333774 27 6 0 -4.710785 -1.198456 -0.721511 28 1 0 -4.154227 -1.407716 -1.645094 29 1 0 -5.291589 -2.095543 -0.459259 30 1 0 -5.415279 -0.384647 -0.939247 31 1 0 -3.089064 -1.664934 0.610468 32 35 0 2.608852 -0.888573 -0.260742 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9225789 0.3418440 0.3188039 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1076.1999110809 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999868 0.015308 -0.004388 -0.003117 Ang= 1.86 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= 14811852. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 793 737. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 294 241. Error on total polarization charges = 0.01146 SCF Done: E(RB3LYP) = -3040.12953624 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19763616D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262595. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.50D+02 1.50D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.48D+01 1.30D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.98D-01 1.23D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.75D-03 6.41D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.63D-06 2.90D-04. 55 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.77D-09 5.31D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.80D-12 1.13D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.31D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 540 with 99 vectors. Isotropic polarizability for W= 0.000000 205.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002085 -0.000035331 -0.000005840 2 1 -0.000020502 -0.000046829 0.000025359 3 6 -0.000017713 0.000033075 -0.000021727 4 1 0.000007515 0.000002762 -0.000000107 5 1 -0.000103008 -0.000096044 -0.000140389 6 6 0.000033156 -0.000049114 0.000006516 7 6 -0.000017422 0.000010275 -0.000017603 8 6 0.000010221 -0.000026086 -0.000000954 9 6 0.000049310 0.000009903 0.000050449 10 1 0.000016618 -0.000028156 -0.000010100 11 6 0.000005993 0.000016882 -0.000000900 12 1 0.000007199 -0.000007349 0.000019122 13 1 0.000005226 0.000213501 0.000048291 14 1 -0.000018520 -0.000012028 0.000029868 15 1 0.000019257 -0.000003476 -0.000009700 16 6 0.000000744 0.000044189 -0.000012432 17 1 -0.000010753 0.000006876 -0.000002307 18 1 -0.000013553 0.000003239 -0.000005865 19 1 -0.000041664 -0.000039642 -0.000030812 20 1 0.000009852 0.000006751 -0.000006491 21 1 -0.000015037 -0.000014507 0.000029668 22 1 -0.000020071 0.000002812 0.000021443 23 1 -0.000014439 -0.000017526 -0.000030476 24 8 0.000274747 0.000186334 0.000274605 25 6 -0.000072028 -0.000339699 -0.000025105 26 1 -0.000023159 -0.000001943 -0.000026120 27 6 -0.000053837 0.000119199 -0.000078776 28 1 -0.000039613 0.000019166 -0.000040440 29 1 -0.000004516 -0.000003722 -0.000003105 30 1 0.000046100 -0.000014237 0.000017358 31 1 -0.000034529 -0.000054239 -0.000010961 32 35 0.000032340 0.000114964 -0.000042470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339699 RMS 0.000070448 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001151704 RMS 0.000137104 Search for a saddle point. Step number 51 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 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 --- -0.01767 0.00196 0.00243 0.00299 0.00343 Eigenvalues --- 0.00398 0.00502 0.00634 0.01051 0.01380 Eigenvalues --- 0.01690 0.02101 0.03005 0.03592 0.03930 Eigenvalues --- 0.03955 0.04024 0.04216 0.04274 0.04382 Eigenvalues --- 0.04468 0.04517 0.04589 0.04645 0.04772 Eigenvalues --- 0.04838 0.05127 0.05316 0.05414 0.05601 Eigenvalues --- 0.05757 0.05945 0.06269 0.06386 0.06758 Eigenvalues --- 0.06863 0.07040 0.07240 0.07683 0.07804 Eigenvalues --- 0.08392 0.09171 0.10432 0.10654 0.11965 Eigenvalues --- 0.12127 0.12257 0.12478 0.12684 0.13147 Eigenvalues --- 0.14083 0.14774 0.15195 0.16174 0.16335 Eigenvalues --- 0.17124 0.17824 0.19029 0.20271 0.22053 Eigenvalues --- 0.24013 0.24323 0.25123 0.25752 0.25824 Eigenvalues --- 0.26700 0.27543 0.27586 0.28023 0.29735 Eigenvalues --- 0.30622 0.32514 0.32742 0.32930 0.32991 Eigenvalues --- 0.33056 0.33327 0.33348 0.33433 0.33519 Eigenvalues --- 0.33598 0.33674 0.33754 0.33902 0.33922 Eigenvalues --- 0.34378 0.34458 0.34897 0.35175 0.42396 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 -0.65145 0.58210 0.25100 -0.12253 0.11949 D55 D66 D41 D64 D43 1 -0.09281 0.07328 -0.07306 0.07285 0.07175 RFO step: Lambda0=2.608758619D-08 Lambda=-1.28609913D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06607710 RMS(Int)= 0.00097224 Iteration 2 RMS(Cart)= 0.00216909 RMS(Int)= 0.00001870 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00001869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07818 0.00002 0.00000 0.00009 0.00009 2.07827 R2 2.90072 -0.00007 0.00000 -0.00038 -0.00038 2.90034 R3 2.89318 -0.00004 0.00000 0.00030 0.00031 2.89349 R4 2.07386 0.00000 0.00000 -0.00008 -0.00008 2.07379 R5 2.07549 0.00000 0.00000 0.00011 0.00011 2.07560 R6 2.07414 0.00015 0.00000 0.00014 0.00014 2.07428 R7 2.90162 0.00003 0.00000 0.00064 0.00064 2.90226 R8 2.91603 0.00008 0.00000 0.00091 0.00091 2.91693 R9 2.07494 0.00001 0.00000 0.00004 0.00004 2.07498 R10 2.07156 0.00003 0.00000 0.00031 0.00031 2.07187 R11 2.88891 -0.00003 0.00000 0.00040 0.00040 2.88932 R12 2.07087 0.00000 0.00000 0.00003 0.00003 2.07090 R13 2.93611 0.00003 0.00000 -0.00053 -0.00053 2.93558 R14 2.75133 0.00021 0.00000 0.00111 0.00112 2.75245 R15 2.85627 0.00014 0.00000 0.00060 0.00060 2.85687 R16 4.59595 -0.00002 0.00000 -0.00261 -0.00261 4.59334 R17 2.07241 -0.00002 0.00000 -0.00015 -0.00015 2.07226 R18 2.27729 -0.00003 0.00000 -0.00235 -0.00235 2.27494 R19 2.06596 0.00000 0.00000 -0.00014 -0.00014 2.06583 R20 2.07574 -0.00006 0.00000 0.00030 0.00030 2.07603 R21 2.06505 0.00003 0.00000 0.00012 0.00012 2.06517 R22 2.07056 0.00001 0.00000 0.00012 0.00012 2.07068 R23 2.07240 -0.00001 0.00000 0.00005 0.00005 2.07245 R24 2.07033 0.00006 0.00000 0.00015 0.00015 2.07048 R25 2.90847 -0.00004 0.00000 0.00487 0.00487 2.91333 R26 2.59325 0.00015 0.00000 -0.00006 -0.00006 2.59319 R27 2.11707 0.00002 0.00000 0.00048 0.00048 2.11755 R28 2.91792 -0.00006 0.00000 0.00032 0.00032 2.91824 R29 2.11779 -0.00003 0.00000 0.00044 0.00044 2.11823 R30 2.07574 -0.00004 0.00000 -0.00005 -0.00005 2.07569 R31 2.07945 0.00000 0.00000 -0.00014 -0.00014 2.07931 R32 2.07526 0.00003 0.00000 0.00004 0.00004 2.07531 A1 1.91479 0.00012 0.00000 0.00287 0.00286 1.91765 A2 1.91031 0.00004 0.00000 0.00166 0.00167 1.91197 A3 1.87415 -0.00004 0.00000 0.00040 0.00040 1.87455 A4 1.93624 -0.00014 0.00000 -0.00447 -0.00447 1.93177 A5 1.92171 -0.00002 0.00000 0.00001 0.00001 1.92172 A6 1.90555 0.00005 0.00000 -0.00030 -0.00031 1.90525 A7 1.92760 -0.00001 0.00000 0.00118 0.00119 1.92878 A8 1.90110 -0.00008 0.00000 -0.00436 -0.00435 1.89675 A9 1.93414 0.00006 0.00000 -0.00096 -0.00098 1.93316 A10 1.86408 0.00002 0.00000 0.00172 0.00172 1.86580 A11 1.91419 -0.00002 0.00000 -0.00099 -0.00099 1.91320 A12 1.92145 0.00004 0.00000 0.00352 0.00352 1.92497 A13 1.97370 -0.00001 0.00000 0.00156 0.00155 1.97526 A14 1.92982 -0.00000 0.00000 0.00057 0.00057 1.93039 A15 1.90015 0.00000 0.00000 -0.00126 -0.00125 1.89889 A16 1.90223 -0.00002 0.00000 -0.00056 -0.00056 1.90167 A17 1.88445 0.00003 0.00000 -0.00024 -0.00024 1.88421 A18 1.87012 0.00000 0.00000 -0.00018 -0.00018 1.86994 A19 1.95309 0.00009 0.00000 0.00001 0.00001 1.95310 A20 1.88921 -0.00001 0.00000 0.00006 0.00006 1.88926 A21 1.95653 -0.00001 0.00000 -0.00092 -0.00092 1.95561 A22 1.88513 0.00001 0.00000 -0.00027 -0.00027 1.88485 A23 1.90272 -0.00011 0.00000 0.00151 0.00151 1.90423 A24 1.87412 0.00002 0.00000 -0.00041 -0.00041 1.87371 A25 2.03463 -0.00022 0.00000 -0.00089 -0.00089 2.03374 A26 2.02120 -0.00009 0.00000 0.00076 0.00076 2.02196 A27 1.75313 0.00010 0.00000 -0.00062 -0.00061 1.75251 A28 2.03410 0.00034 0.00000 0.00124 0.00124 2.03535 A29 1.84291 0.00006 0.00000 0.00154 0.00154 1.84445 A30 1.70219 -0.00020 0.00000 -0.00266 -0.00266 1.69952 A31 2.02262 0.00021 0.00000 -0.00032 -0.00036 2.02226 A32 1.95970 -0.00006 0.00000 0.00143 0.00151 1.96121 A33 1.82969 -0.00037 0.00000 -0.00964 -0.00963 1.82006 A34 1.94802 -0.00008 0.00000 0.00150 0.00146 1.94948 A35 1.84882 0.00010 0.00000 -0.00034 -0.00037 1.84845 A36 1.83698 0.00020 0.00000 0.00727 0.00727 1.84425 A37 1.95412 -0.00008 0.00000 -0.00102 -0.00102 1.95310 A38 1.89239 0.00028 0.00000 0.00431 0.00431 1.89670 A39 1.94295 -0.00006 0.00000 -0.00067 -0.00068 1.94228 A40 1.88831 -0.00012 0.00000 -0.00284 -0.00284 1.88547 A41 1.90280 0.00002 0.00000 -0.00044 -0.00044 1.90236 A42 1.88105 -0.00005 0.00000 0.00068 0.00068 1.88172 A43 1.93485 -0.00001 0.00000 0.00062 0.00062 1.93547 A44 1.90781 0.00001 0.00000 -0.00121 -0.00121 1.90659 A45 1.95268 -0.00001 0.00000 -0.00097 -0.00097 1.95171 A46 1.87576 0.00000 0.00000 -0.00046 -0.00046 1.87531 A47 1.88301 0.00000 0.00000 0.00171 0.00172 1.88472 A48 1.90793 0.00000 0.00000 0.00036 0.00035 1.90828 A49 1.87483 0.00077 0.00000 0.01993 0.01993 1.89476 A50 1.96678 -0.00007 0.00000 0.00058 0.00058 1.96736 A51 1.97377 0.00024 0.00000 0.00256 0.00256 1.97633 A52 1.97663 -0.00002 0.00000 -0.00017 -0.00017 1.97646 A53 1.86453 -0.00015 0.00000 -0.00193 -0.00193 1.86260 A54 1.81177 0.00004 0.00000 -0.00066 -0.00066 1.81111 A55 1.85836 -0.00006 0.00000 -0.00079 -0.00079 1.85757 A56 1.92213 0.00004 0.00000 0.00129 0.00129 1.92343 A57 1.96319 0.00001 0.00000 -0.00110 -0.00110 1.96209 A58 1.92338 -0.00005 0.00000 0.00002 0.00002 1.92340 A59 1.88863 -0.00003 0.00000 -0.00027 -0.00027 1.88836 A60 1.87498 0.00000 0.00000 -0.00009 -0.00009 1.87489 A61 1.88893 0.00002 0.00000 0.00016 0.00016 1.88909 A62 3.07381 -0.00115 0.00000 -0.03353 -0.03352 3.04028 A63 3.02230 0.00021 0.00000 -0.00209 -0.00206 3.02024 D1 0.95504 -0.00001 0.00000 0.00534 0.00534 0.96038 D2 2.99705 -0.00005 0.00000 0.00552 0.00552 3.00257 D3 -1.16981 -0.00002 0.00000 0.00643 0.00644 -1.16337 D4 3.06782 0.00003 0.00000 0.00641 0.00641 3.07423 D5 -1.17336 -0.00001 0.00000 0.00659 0.00659 -1.16677 D6 0.94297 0.00002 0.00000 0.00751 0.00751 0.95048 D7 -1.10395 -0.00002 0.00000 0.00310 0.00310 -1.10085 D8 0.93805 -0.00005 0.00000 0.00328 0.00329 0.94134 D9 3.05438 -0.00003 0.00000 0.00420 0.00421 3.05859 D10 1.25098 -0.00001 0.00000 -0.00898 -0.00899 1.24199 D11 -1.01606 -0.00004 0.00000 -0.01226 -0.01224 -1.02831 D12 -3.00122 -0.00003 0.00000 -0.01606 -0.01607 -3.01729 D13 -0.86444 -0.00009 0.00000 -0.01078 -0.01078 -0.87522 D14 -3.13148 -0.00012 0.00000 -0.01406 -0.01403 3.13767 D15 1.16655 -0.00011 0.00000 -0.01786 -0.01786 1.14869 D16 -2.98536 -0.00001 0.00000 -0.00772 -0.00773 -2.99308 D17 1.03079 -0.00004 0.00000 -0.01100 -0.01098 1.01981 D18 -0.95437 -0.00003 0.00000 -0.01480 -0.01481 -0.96918 D19 -0.96329 -0.00002 0.00000 -0.00101 -0.00101 -0.96430 D20 -3.10188 0.00002 0.00000 -0.00182 -0.00182 -3.10370 D21 1.13125 0.00001 0.00000 -0.00118 -0.00118 1.13007 D22 -3.09599 -0.00003 0.00000 -0.00119 -0.00119 -3.09718 D23 1.04860 0.00000 0.00000 -0.00200 -0.00200 1.04660 D24 -1.00145 0.00000 0.00000 -0.00136 -0.00136 -1.00281 D25 1.14099 -0.00006 0.00000 -0.00478 -0.00478 1.13621 D26 -0.99760 -0.00003 0.00000 -0.00559 -0.00559 -1.00319 D27 -3.04765 -0.00003 0.00000 -0.00495 -0.00495 -3.05260 D28 0.83988 -0.00002 0.00000 -0.00558 -0.00558 0.83431 D29 2.91522 0.00004 0.00000 -0.00587 -0.00587 2.90935 D30 -1.30414 0.00006 0.00000 -0.00688 -0.00688 -1.31102 D31 2.99377 -0.00004 0.00000 -0.00417 -0.00418 2.98959 D32 -1.21408 0.00002 0.00000 -0.00447 -0.00447 -1.21855 D33 0.84974 0.00003 0.00000 -0.00548 -0.00548 0.84426 D34 -1.26362 -0.00003 0.00000 -0.00481 -0.00481 -1.26843 D35 0.81172 0.00003 0.00000 -0.00511 -0.00511 0.80661 D36 2.87554 0.00004 0.00000 -0.00612 -0.00612 2.86942 D37 -0.74513 0.00010 0.00000 0.00405 0.00405 -0.74108 D38 3.04502 -0.00006 0.00000 0.00196 0.00196 3.04699 D39 1.23481 0.00014 0.00000 0.00513 0.00514 1.23994 D40 -2.82288 0.00005 0.00000 0.00416 0.00415 -2.81872 D41 0.96727 -0.00011 0.00000 0.00207 0.00207 0.96934 D42 -0.84294 0.00009 0.00000 0.00524 0.00524 -0.83770 D43 1.42915 0.00008 0.00000 0.00398 0.00398 1.43313 D44 -1.06388 -0.00008 0.00000 0.00189 0.00189 -1.06199 D45 -2.87410 0.00012 0.00000 0.00506 0.00506 -2.86904 D46 -2.86041 0.00001 0.00000 -0.01628 -0.01628 -2.87669 D47 -0.79581 0.00001 0.00000 -0.01722 -0.01722 -0.81303 D48 1.31999 0.00002 0.00000 -0.01823 -0.01823 1.30176 D49 1.25052 -0.00003 0.00000 -0.01675 -0.01675 1.23377 D50 -2.96806 -0.00003 0.00000 -0.01769 -0.01769 -2.98576 D51 -0.85227 -0.00002 0.00000 -0.01871 -0.01870 -0.87097 D52 -0.78766 0.00001 0.00000 -0.01700 -0.01700 -0.80466 D53 1.27694 0.00001 0.00000 -0.01794 -0.01794 1.25900 D54 -2.89044 0.00002 0.00000 -0.01895 -0.01895 -2.90940 D55 0.77536 0.00002 0.00000 0.00544 0.00543 0.78079 D56 3.04800 0.00005 0.00000 0.00867 0.00870 3.05669 D57 -1.24486 0.00030 0.00000 0.01780 0.01780 -1.22706 D58 -3.01963 0.00002 0.00000 0.00736 0.00735 -3.01228 D59 -0.74698 0.00005 0.00000 0.01059 0.01061 -0.73637 D60 1.24334 0.00030 0.00000 0.01972 0.01972 1.26306 D61 -1.15309 -0.00003 0.00000 0.00564 0.00563 -1.14746 D62 1.11955 -0.00000 0.00000 0.00888 0.00890 1.12845 D63 3.10988 0.00024 0.00000 0.01800 0.01800 3.12788 D64 -0.78700 -0.00006 0.00000 -0.01133 -0.01133 -0.79833 D65 1.29494 -0.00007 0.00000 -0.01266 -0.01267 1.28228 D66 -2.92193 0.00001 0.00000 -0.00954 -0.00954 -2.93147 D67 3.00295 -0.00001 0.00000 -0.01261 -0.01261 2.99034 D68 -1.19829 -0.00002 0.00000 -0.01395 -0.01395 -1.21224 D69 0.86802 0.00006 0.00000 -0.01082 -0.01082 0.85720 D70 1.05414 -0.00007 0.00000 -0.01326 -0.01326 1.04088 D71 3.13608 -0.00008 0.00000 -0.01460 -0.01460 3.12149 D72 -1.08079 -0.00000 0.00000 -0.01147 -0.01147 -1.09226 D73 2.43700 -0.00008 0.00000 -0.06536 -0.06552 2.37148 D74 -1.70245 -0.00032 0.00000 -0.07971 -0.07971 -1.78216 D75 0.39619 0.00004 0.00000 -0.06445 -0.06430 0.33189 D76 2.30631 -0.00008 0.00000 -0.02921 -0.02921 2.27711 D77 -1.85998 -0.00015 0.00000 -0.02941 -0.02940 -1.88939 D78 0.25620 -0.00006 0.00000 -0.02864 -0.02864 0.22756 D79 1.05271 0.00006 0.00000 0.00380 0.00380 1.05651 D80 -3.12226 0.00006 0.00000 0.00362 0.00362 -3.11864 D81 -1.01280 0.00006 0.00000 0.00310 0.00310 -1.00970 D82 -3.05681 0.00002 0.00000 0.00483 0.00483 -3.05199 D83 -0.94860 0.00002 0.00000 0.00465 0.00465 -0.94395 D84 1.16086 0.00002 0.00000 0.00413 0.00413 1.16499 D85 -1.12901 -0.00003 0.00000 0.00291 0.00291 -1.12610 D86 0.97920 -0.00003 0.00000 0.00273 0.00273 0.98193 D87 3.08866 -0.00003 0.00000 0.00221 0.00221 3.09087 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.270577 0.001800 NO RMS Displacement 0.066490 0.001200 NO Predicted change in Energy=-6.603851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071542 0.059421 0.012543 2 1 0 -0.148943 0.126105 1.107563 3 6 0 1.404768 0.008791 -0.404027 4 1 0 1.921167 -0.814243 0.108165 5 1 0 1.459347 -0.200748 -1.480119 6 6 0 2.106689 1.336718 -0.083677 7 6 0 1.408354 2.560451 -0.714098 8 6 0 -0.100667 2.545335 -0.468447 9 6 0 -0.772328 1.262404 -0.624798 10 1 0 -1.831705 1.323043 -0.348116 11 6 0 -0.857091 3.767445 -0.937250 12 1 0 -0.354068 4.694064 -0.648446 13 1 0 -0.920695 3.742570 -2.033714 14 1 0 -1.876426 3.778347 -0.543373 15 1 0 1.817682 3.465407 -0.251020 16 6 0 1.673873 2.660731 -2.241391 17 1 0 1.407795 3.654012 -2.619916 18 1 0 2.743371 2.511531 -2.432828 19 1 0 1.097486 1.918446 -2.804636 20 1 0 3.152387 1.311433 -0.417678 21 1 0 2.118095 1.476994 1.003641 22 1 0 -0.582698 -0.860941 -0.297201 23 1 0 -0.757609 1.023866 -1.804683 24 8 0 -0.695873 0.488332 -3.249029 25 6 0 -1.905262 0.722369 -3.853761 26 1 0 -1.800329 1.211461 -4.856471 27 6 0 -2.736617 -0.560885 -4.070235 28 1 0 -2.952720 -1.040089 -3.105786 29 1 0 -3.692893 -0.360967 -4.576477 30 1 0 -2.171098 -1.281458 -4.676053 31 1 0 -2.557754 1.429659 -3.278906 32 35 0 -0.163154 3.033749 1.911850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099775 0.000000 3 C 1.534792 2.170871 0.000000 4 H 2.177917 2.483627 1.098359 0.000000 5 H 2.153915 3.064233 1.097662 1.764172 0.000000 6 C 2.526943 2.823564 1.535809 2.167454 2.175524 7 C 2.995539 3.416089 2.570433 3.511076 2.865939 8 C 2.532186 2.887700 2.950346 3.963213 3.316338 9 C 1.531166 2.163529 2.521911 3.479168 2.802277 10 H 2.196585 2.526530 3.493587 4.342837 3.799262 11 C 3.907510 4.235811 4.419029 5.459256 4.626786 12 H 4.690057 4.898152 5.010492 6.007545 5.285767 13 H 4.298117 4.852014 4.690924 5.781727 4.639054 14 H 4.170977 4.364477 4.999520 5.994839 5.276179 15 H 3.903764 4.106616 3.484552 4.295943 3.883269 16 C 3.859210 4.578480 3.237454 4.202025 2.968773 17 H 4.694610 5.363176 4.265889 5.260349 4.020070 18 H 4.462781 5.156559 3.488782 4.265376 3.148464 19 H 3.571988 4.480109 3.082877 4.078045 2.525128 20 H 3.485161 3.824936 2.179733 2.512153 2.506363 21 H 2.790394 2.641053 2.155454 2.467878 3.068848 22 H 1.097401 1.770809 2.172066 2.536896 2.450531 23 H 2.168675 3.107672 2.769132 3.770076 2.553412 24 O 3.348373 4.405705 3.568850 4.451556 2.872080 25 C 4.330165 5.296690 4.833856 5.718356 4.219824 26 H 5.293694 6.282895 5.616344 6.526915 4.900976 27 C 4.914924 5.829031 5.560278 6.262441 4.944139 28 H 4.385668 5.193600 5.233293 5.842539 4.776360 29 H 5.860888 6.716035 6.597895 7.325913 6.013208 30 H 5.309334 6.286538 5.718547 6.312976 4.956013 31 H 4.346543 5.171338 5.097586 6.047154 4.693715 32 Br 3.530211 3.016866 4.119714 4.733362 4.959832 6 7 8 9 10 6 C 0.000000 7 C 1.543576 0.000000 8 C 2.545825 1.528960 0.000000 9 C 2.930371 2.539345 1.456532 0.000000 10 H 3.947286 3.487565 2.122491 1.096591 0.000000 11 C 3.926960 2.576601 1.511789 2.525875 2.696675 12 H 4.200722 2.768166 2.171093 3.457136 3.692883 13 H 4.330800 2.926305 2.134451 2.856270 3.086307 14 H 4.694473 3.507449 2.163157 2.748751 2.463461 15 H 2.154726 1.095872 2.138661 3.420684 4.232869 16 C 2.568281 1.553441 2.511103 3.248475 4.202735 17 H 3.505825 2.197275 2.851919 3.801739 4.592260 18 H 2.702602 2.176854 3.456659 4.146013 5.166222 19 H 2.959817 2.208882 2.699323 2.945894 3.869000 20 H 1.098034 2.165539 3.479577 3.930482 4.984591 21 H 1.096388 2.151334 2.869024 3.324515 4.177543 22 H 3.479670 3.980455 3.444473 2.156820 2.516426 23 H 3.356180 2.870865 2.128842 1.203847 1.834334 24 O 4.312026 3.891957 3.509583 2.737083 3.225237 25 C 5.539559 4.920984 4.247366 3.464301 3.557494 26 H 6.169282 5.410608 4.891097 4.355048 4.509845 27 C 6.553713 6.179578 5.437804 4.365072 4.268749 28 H 6.354524 6.140279 5.286306 4.026275 3.800765 29 H 7.530109 7.033874 6.182766 5.175017 4.917210 30 H 6.800311 6.577981 6.052684 4.984021 5.062575 31 H 5.654658 4.856640 3.896241 3.203125 3.021266 32 Br 3.466155 3.096652 2.430692 3.153306 3.289076 11 12 13 14 15 11 C 0.000000 12 H 1.093188 0.000000 13 H 1.098590 1.773520 0.000000 14 H 1.092841 1.779649 1.770824 0.000000 15 H 2.777867 2.526666 3.279257 3.718848 0.000000 16 C 3.054730 3.283970 2.818739 4.091081 2.151688 17 H 2.823816 2.841225 2.402778 3.887620 2.411482 18 H 4.096022 4.188269 3.885888 5.149503 2.554812 19 H 3.275103 3.802659 2.827508 4.173331 3.071274 20 H 4.730524 4.877568 5.011187 5.602715 2.539452 21 H 4.226695 4.380699 4.857222 4.862681 2.370276 22 H 4.680483 5.570792 4.931738 4.822585 4.947853 23 H 2.879161 3.869119 2.733204 3.229523 3.873902 24 O 4.015333 4.956616 3.481034 4.420235 4.916197 25 C 4.344789 5.334285 3.661086 4.505385 5.862108 26 H 4.773160 5.650457 3.892072 5.019712 6.275385 27 C 5.664156 6.708178 5.095558 5.657527 7.179072 28 H 5.675086 6.758108 5.305873 5.562526 7.155831 29 H 6.191086 7.220146 5.566843 6.058003 7.982302 30 H 6.418465 7.431694 5.812600 6.539687 7.617350 31 H 3.720330 4.736232 3.095161 3.669289 5.697087 32 Br 3.022785 3.057484 4.079678 3.085101 2.964464 16 17 18 19 20 16 C 0.000000 17 H 1.095758 0.000000 18 H 1.096692 1.767492 0.000000 19 H 1.095652 1.772738 1.788554 0.000000 20 H 2.707866 3.658022 2.380831 3.207592 0.000000 21 H 3.482642 4.286502 3.642877 3.967303 1.765593 22 H 4.612393 5.453611 5.195884 4.103078 4.322567 23 H 2.963469 3.503034 3.855460 2.289445 4.158671 24 O 3.369028 3.852627 4.072827 2.336418 4.848005 25 C 4.378035 4.592739 5.179762 3.398200 6.142758 26 H 4.583569 4.610889 5.311255 3.620385 6.651486 27 C 5.759853 6.086455 6.492389 4.738056 7.178239 28 H 5.987371 6.425321 6.746282 5.024718 7.073041 29 H 6.586764 6.779765 7.366951 5.593110 8.182322 30 H 6.020983 6.433898 6.600821 4.942189 7.293582 31 H 4.527543 4.594300 5.476150 3.718149 6.387982 32 Br 4.556668 4.836270 5.253268 5.007830 4.402940 21 22 23 24 25 21 H 0.000000 22 H 3.801633 0.000000 23 H 4.044957 2.419834 0.000000 24 O 5.194330 3.247558 1.541669 0.000000 25 C 6.352260 4.111589 2.367853 1.372260 0.000000 26 H 7.054464 5.154068 3.230459 2.080050 1.120558 27 C 7.312003 4.354904 3.400093 2.437185 1.544264 28 H 6.995445 3.679300 3.281964 2.729459 2.182405 29 H 8.263376 5.313708 4.268079 3.386083 2.211687 30 H 7.633162 4.676986 3.944266 2.710137 2.182237 31 H 6.340821 4.247147 2.361890 2.086526 1.120920 32 Br 2.907306 4.497170 4.266806 5.779067 6.451332 26 27 28 29 30 26 H 0.000000 27 C 2.153140 0.000000 28 H 3.076098 1.098407 0.000000 29 H 2.476434 1.100323 1.781009 0.000000 30 H 2.526789 1.098205 1.770573 1.781313 0.000000 31 H 1.763524 2.149524 2.507114 2.485673 3.074358 32 Br 7.198003 7.438377 7.039497 8.129056 8.127320 31 32 31 H 0.000000 32 Br 5.937269 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258791 0.510007 -1.769554 2 1 0 0.671622 0.242462 -2.291336 3 6 0 -0.193555 1.970532 -1.302435 4 1 0 0.024006 2.635927 -2.148785 5 1 0 -1.178685 2.259708 -0.914162 6 6 0 0.879408 2.147875 -0.217996 7 6 0 0.687206 1.202562 0.987022 8 6 0 0.438667 -0.240219 0.546192 9 6 0 -0.466840 -0.429821 -0.578794 10 1 0 -0.521541 -1.482156 -0.882291 11 6 0 0.364776 -1.264893 1.655286 12 1 0 1.172468 -1.139159 2.381155 13 1 0 -0.590110 -1.142187 2.184469 14 1 0 0.398594 -2.282461 1.258154 15 1 0 1.604328 1.220131 1.586617 16 6 0 -0.477171 1.660652 1.907651 17 1 0 -0.431368 1.152958 2.877617 18 1 0 -0.387166 2.737378 2.095515 19 1 0 -1.455731 1.450729 1.461773 20 1 0 0.897505 3.185171 0.141683 21 1 0 1.862661 1.940784 -0.656624 22 1 0 -1.083767 0.377994 -2.481085 23 1 0 -1.564347 -0.152049 -0.169442 24 8 0 -3.003760 0.307105 0.137167 25 6 0 -3.768989 -0.801085 0.400672 26 1 0 -4.364779 -0.701215 1.344447 27 6 0 -4.772867 -1.130109 -0.725705 28 1 0 -4.238003 -1.330858 -1.663852 29 1 0 -5.394974 -2.006687 -0.490537 30 1 0 -5.437875 -0.274309 -0.902970 31 1 0 -3.161916 -1.728885 0.565326 32 35 0 2.646231 -0.833518 -0.280201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9441550 0.3357355 0.3167254 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1075.5145516747 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999977 0.000438 -0.003867 -0.005605 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= 14731968. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1563 501. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 158. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-13 for 1923 1646. Error on total polarization charges = 0.01148 SCF Done: E(RB3LYP) = -3040.12961118 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19763858D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262595. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.52D+02 1.51D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.44D+01 1.33D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.98D-01 1.20D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.75D-03 6.48D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.66D-06 2.89D-04. 54 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.78D-09 5.40D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.76D-12 1.20D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.28D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 539 with 99 vectors. Isotropic polarizability for W= 0.000000 206.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001277 -0.000022613 -0.000020974 2 1 0.000012053 0.000015937 -0.000029540 3 6 0.000014010 -0.000012198 -0.000028967 4 1 -0.000019730 -0.000010604 0.000009691 5 1 0.000010040 0.000137053 0.000154505 6 6 -0.000006474 -0.000043481 0.000026610 7 6 0.000005445 0.000020330 -0.000010843 8 6 0.000065038 0.000017034 0.000108577 9 6 -0.000028124 0.000015057 0.000018679 10 1 0.000010552 0.000037669 0.000021967 11 6 -0.000007756 0.000040709 -0.000010127 12 1 0.000021548 -0.000011413 -0.000008203 13 1 -0.000053817 -0.000128991 -0.000075815 14 1 0.000036590 0.000004442 0.000014100 15 1 0.000012397 -0.000019078 0.000007059 16 6 0.000020325 -0.000016616 0.000001798 17 1 0.000019756 -0.000013130 -0.000003848 18 1 0.000004608 -0.000022886 -0.000000526 19 1 -0.000001742 -0.000003083 -0.000023360 20 1 -0.000003124 -0.000020081 0.000003221 21 1 0.000018349 -0.000021161 0.000033528 22 1 -0.000025486 0.000025722 0.000011502 23 1 0.000015609 -0.000032785 0.000069977 24 8 -0.000072671 -0.000059392 -0.000172281 25 6 -0.000107557 -0.000205521 -0.000072772 26 1 -0.000007652 0.000022470 0.000021894 27 6 0.000049242 0.000213249 0.000095966 28 1 0.000026153 0.000024485 0.000001954 29 1 -0.000003246 0.000011348 -0.000001766 30 1 0.000112510 0.000079332 0.000000164 31 1 -0.000058299 -0.000015078 -0.000020344 32 35 -0.000057268 -0.000006725 -0.000121827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213249 RMS 0.000056847 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000440377 RMS 0.000072105 Search for a saddle point. Step number 52 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 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 --- -0.01769 0.00173 0.00274 0.00324 0.00358 Eigenvalues --- 0.00457 0.00540 0.00635 0.01144 0.01466 Eigenvalues --- 0.01751 0.02073 0.03048 0.03655 0.03945 Eigenvalues --- 0.04029 0.04042 0.04248 0.04400 0.04482 Eigenvalues --- 0.04509 0.04529 0.04592 0.04745 0.04861 Eigenvalues --- 0.04864 0.05149 0.05308 0.05554 0.05635 Eigenvalues --- 0.05713 0.06159 0.06372 0.06421 0.06546 Eigenvalues --- 0.07138 0.07194 0.07296 0.07874 0.08002 Eigenvalues --- 0.08880 0.09445 0.10644 0.10864 0.12067 Eigenvalues --- 0.12280 0.12409 0.12639 0.13056 0.13357 Eigenvalues --- 0.14696 0.14847 0.15206 0.16318 0.16359 Eigenvalues --- 0.17174 0.18261 0.19238 0.20498 0.22676 Eigenvalues --- 0.23653 0.24338 0.25290 0.25758 0.25867 Eigenvalues --- 0.26632 0.27381 0.27614 0.28118 0.29838 Eigenvalues --- 0.30598 0.32501 0.32785 0.32941 0.32983 Eigenvalues --- 0.33081 0.33330 0.33366 0.33419 0.33569 Eigenvalues --- 0.33594 0.33662 0.33816 0.33933 0.33944 Eigenvalues --- 0.34361 0.34489 0.35048 0.35520 0.42092 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 -0.64901 0.58487 0.24578 -0.12194 0.11993 D55 D41 D38 D68 D44 1 -0.09043 -0.07858 -0.07734 -0.07472 -0.07154 RFO step: Lambda0=8.124100953D-07 Lambda=-2.36097671D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02559522 RMS(Int)= 0.00050769 Iteration 2 RMS(Cart)= 0.00073102 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07827 -0.00003 0.00000 0.00005 0.00005 2.07832 R2 2.90034 -0.00001 0.00000 -0.00007 -0.00007 2.90026 R3 2.89349 -0.00001 0.00000 -0.00042 -0.00042 2.89306 R4 2.07379 -0.00001 0.00000 -0.00004 -0.00004 2.07375 R5 2.07560 0.00000 0.00000 -0.00005 -0.00005 2.07554 R6 2.07428 -0.00017 0.00000 -0.00027 -0.00027 2.07401 R7 2.90226 -0.00008 0.00000 -0.00041 -0.00041 2.90184 R8 2.91693 0.00004 0.00000 -0.00004 -0.00003 2.91690 R9 2.07498 0.00000 0.00000 -0.00000 -0.00000 2.07498 R10 2.07187 0.00003 0.00000 0.00007 0.00007 2.07194 R11 2.88932 0.00006 0.00000 -0.00009 -0.00009 2.88923 R12 2.07090 -0.00001 0.00000 -0.00008 -0.00008 2.07081 R13 2.93558 0.00003 0.00000 0.00035 0.00035 2.93593 R14 2.75245 -0.00009 0.00000 -0.00101 -0.00102 2.75143 R15 2.85687 -0.00006 0.00000 -0.00017 -0.00017 2.85670 R16 4.59334 -0.00012 0.00000 0.00202 0.00202 4.59536 R17 2.07226 -0.00001 0.00000 -0.00003 -0.00003 2.07222 R18 2.27494 0.00005 0.00000 0.00266 0.00266 2.27760 R19 2.06583 -0.00001 0.00000 0.00002 0.00002 2.06585 R20 2.07603 0.00007 0.00000 0.00022 0.00022 2.07626 R21 2.06517 -0.00002 0.00000 -0.00009 -0.00009 2.06508 R22 2.07068 -0.00001 0.00000 -0.00001 -0.00001 2.07067 R23 2.07245 0.00000 0.00000 -0.00002 -0.00002 2.07243 R24 2.07048 0.00001 0.00000 -0.00002 -0.00002 2.07047 R25 2.91333 0.00010 0.00000 -0.00779 -0.00779 2.90554 R26 2.59319 0.00000 0.00000 0.00061 0.00061 2.59380 R27 2.11755 -0.00001 0.00000 0.00003 0.00003 2.11757 R28 2.91824 -0.00038 0.00000 -0.00209 -0.00209 2.91614 R29 2.11823 0.00002 0.00000 -0.00020 -0.00020 2.11803 R30 2.07569 -0.00001 0.00000 -0.00014 -0.00014 2.07555 R31 2.07931 0.00000 0.00000 -0.00004 -0.00004 2.07927 R32 2.07531 0.00001 0.00000 -0.00008 -0.00008 2.07523 A1 1.91765 -0.00005 0.00000 -0.00063 -0.00063 1.91702 A2 1.91197 0.00001 0.00000 -0.00007 -0.00007 1.91191 A3 1.87455 0.00001 0.00000 -0.00016 -0.00016 1.87439 A4 1.93177 0.00003 0.00000 0.00041 0.00041 1.93218 A5 1.92172 0.00004 0.00000 0.00046 0.00046 1.92218 A6 1.90525 -0.00004 0.00000 -0.00003 -0.00003 1.90521 A7 1.92878 -0.00002 0.00000 0.00014 0.00014 1.92892 A8 1.89675 0.00001 0.00000 0.00059 0.00059 1.89733 A9 1.93316 0.00006 0.00000 -0.00017 -0.00017 1.93299 A10 1.86580 0.00003 0.00000 0.00013 0.00013 1.86593 A11 1.91320 -0.00000 0.00000 0.00076 0.00076 1.91397 A12 1.92497 -0.00008 0.00000 -0.00146 -0.00146 1.92352 A13 1.97526 -0.00007 0.00000 -0.00091 -0.00092 1.97434 A14 1.93039 0.00000 0.00000 -0.00006 -0.00006 1.93033 A15 1.89889 0.00002 0.00000 0.00042 0.00043 1.89932 A16 1.90167 0.00002 0.00000 0.00010 0.00010 1.90177 A17 1.88421 0.00004 0.00000 0.00044 0.00045 1.88466 A18 1.86994 -0.00001 0.00000 0.00007 0.00007 1.87001 A19 1.95310 -0.00002 0.00000 -0.00003 -0.00003 1.95307 A20 1.88926 -0.00000 0.00000 -0.00020 -0.00020 1.88906 A21 1.95561 -0.00001 0.00000 0.00060 0.00060 1.95622 A22 1.88485 0.00000 0.00000 0.00019 0.00019 1.88504 A23 1.90423 0.00003 0.00000 -0.00055 -0.00055 1.90369 A24 1.87371 0.00000 0.00000 -0.00002 -0.00002 1.87369 A25 2.03374 0.00004 0.00000 0.00067 0.00066 2.03440 A26 2.02196 0.00013 0.00000 0.00014 0.00015 2.02210 A27 1.75251 -0.00002 0.00000 -0.00004 -0.00004 1.75247 A28 2.03535 -0.00019 0.00000 -0.00103 -0.00102 2.03432 A29 1.84445 0.00004 0.00000 0.00010 0.00010 1.84455 A30 1.69952 0.00002 0.00000 0.00027 0.00027 1.69980 A31 2.02226 -0.00003 0.00000 0.00083 0.00083 2.02310 A32 1.96121 -0.00003 0.00000 0.00025 0.00026 1.96147 A33 1.82006 0.00019 0.00000 0.00232 0.00232 1.82238 A34 1.94948 0.00006 0.00000 -0.00011 -0.00011 1.94937 A35 1.84845 -0.00016 0.00000 -0.00208 -0.00208 1.84637 A36 1.84425 -0.00004 0.00000 -0.00147 -0.00147 1.84278 A37 1.95310 0.00001 0.00000 0.00036 0.00036 1.95346 A38 1.89670 -0.00011 0.00000 -0.00096 -0.00096 1.89574 A39 1.94228 -0.00002 0.00000 -0.00015 -0.00015 1.94213 A40 1.88547 0.00008 0.00000 0.00086 0.00086 1.88633 A41 1.90236 0.00001 0.00000 0.00005 0.00005 1.90241 A42 1.88172 0.00003 0.00000 -0.00016 -0.00016 1.88156 A43 1.93547 0.00000 0.00000 -0.00051 -0.00051 1.93496 A44 1.90659 -0.00000 0.00000 0.00037 0.00037 1.90697 A45 1.95171 0.00003 0.00000 0.00074 0.00074 1.95245 A46 1.87531 -0.00000 0.00000 0.00011 0.00011 1.87542 A47 1.88472 -0.00001 0.00000 -0.00066 -0.00066 1.88406 A48 1.90828 -0.00001 0.00000 -0.00009 -0.00009 1.90820 A49 1.89476 -0.00009 0.00000 -0.00060 -0.00060 1.89416 A50 1.96736 0.00005 0.00000 0.00136 0.00136 1.96872 A51 1.97633 -0.00018 0.00000 -0.00250 -0.00250 1.97383 A52 1.97646 0.00010 0.00000 -0.00057 -0.00057 1.97589 A53 1.86260 0.00005 0.00000 0.00109 0.00109 1.86369 A54 1.81111 -0.00002 0.00000 -0.00041 -0.00041 1.81070 A55 1.85757 0.00001 0.00000 0.00129 0.00129 1.85885 A56 1.92343 -0.00001 0.00000 -0.00064 -0.00064 1.92279 A57 1.96209 0.00004 0.00000 0.00114 0.00114 1.96324 A58 1.92340 -0.00020 0.00000 -0.00213 -0.00213 1.92127 A59 1.88836 0.00002 0.00000 0.00074 0.00074 1.88910 A60 1.87489 0.00008 0.00000 0.00015 0.00015 1.87503 A61 1.88909 0.00008 0.00000 0.00077 0.00077 1.88986 A62 3.04028 0.00044 0.00000 0.00822 0.00823 3.04851 A63 3.02024 0.00028 0.00000 0.00308 0.00308 3.02332 D1 0.96038 0.00001 0.00000 0.00110 0.00110 0.96148 D2 3.00257 0.00004 0.00000 0.00169 0.00169 3.00425 D3 -1.16337 -0.00001 0.00000 0.00016 0.00016 -1.16321 D4 3.07423 0.00001 0.00000 0.00087 0.00087 3.07510 D5 -1.16677 0.00004 0.00000 0.00146 0.00146 -1.16531 D6 0.95048 -0.00001 0.00000 -0.00007 -0.00007 0.95040 D7 -1.10085 0.00001 0.00000 0.00140 0.00140 -1.09945 D8 0.94134 0.00004 0.00000 0.00199 0.00199 0.94333 D9 3.05859 -0.00002 0.00000 0.00046 0.00046 3.05904 D10 1.24199 0.00005 0.00000 0.00240 0.00240 1.24438 D11 -1.02831 0.00001 0.00000 0.00152 0.00152 -1.02679 D12 -3.01729 -0.00003 0.00000 0.00182 0.00182 -3.01547 D13 -0.87522 0.00009 0.00000 0.00296 0.00296 -0.87226 D14 3.13767 0.00005 0.00000 0.00208 0.00208 3.13975 D15 1.14869 0.00001 0.00000 0.00238 0.00239 1.15107 D16 -2.99308 0.00004 0.00000 0.00215 0.00215 -2.99093 D17 1.01981 0.00001 0.00000 0.00127 0.00127 1.02108 D18 -0.96918 -0.00004 0.00000 0.00157 0.00157 -0.96761 D19 -0.96430 -0.00001 0.00000 -0.00198 -0.00198 -0.96628 D20 -3.10370 0.00001 0.00000 -0.00141 -0.00141 -3.10511 D21 1.13007 0.00001 0.00000 -0.00171 -0.00171 1.12836 D22 -3.09718 -0.00002 0.00000 -0.00256 -0.00256 -3.09974 D23 1.04660 -0.00000 0.00000 -0.00198 -0.00198 1.04462 D24 -1.00281 0.00000 0.00000 -0.00229 -0.00229 -1.00510 D25 1.13621 -0.00001 0.00000 -0.00231 -0.00231 1.13390 D26 -1.00319 0.00001 0.00000 -0.00174 -0.00174 -1.00493 D27 -3.05260 0.00001 0.00000 -0.00204 -0.00204 -3.05464 D28 0.83431 0.00003 0.00000 0.00152 0.00152 0.83583 D29 2.90935 0.00001 0.00000 0.00161 0.00161 2.91096 D30 -1.31102 0.00001 0.00000 0.00182 0.00182 -1.30921 D31 2.98959 0.00000 0.00000 0.00089 0.00089 2.99048 D32 -1.21855 -0.00001 0.00000 0.00097 0.00097 -1.21758 D33 0.84426 -0.00002 0.00000 0.00118 0.00118 0.84544 D34 -1.26843 0.00002 0.00000 0.00126 0.00126 -1.26717 D35 0.80661 0.00000 0.00000 0.00134 0.00135 0.80795 D36 2.86942 -0.00000 0.00000 0.00155 0.00155 2.87098 D37 -0.74108 -0.00006 0.00000 0.00102 0.00103 -0.74005 D38 3.04699 0.00004 0.00000 0.00173 0.00173 3.04871 D39 1.23994 -0.00001 0.00000 0.00139 0.00139 1.24133 D40 -2.81872 -0.00004 0.00000 0.00117 0.00117 -2.81755 D41 0.96934 0.00006 0.00000 0.00187 0.00187 0.97121 D42 -0.83770 0.00001 0.00000 0.00154 0.00154 -0.83617 D43 1.43313 -0.00006 0.00000 0.00138 0.00138 1.43451 D44 -1.06199 0.00004 0.00000 0.00208 0.00208 -1.05991 D45 -2.86904 -0.00001 0.00000 0.00174 0.00174 -2.86729 D46 -2.87669 0.00001 0.00000 0.00672 0.00672 -2.86997 D47 -0.81303 0.00000 0.00000 0.00678 0.00678 -0.80624 D48 1.30176 0.00001 0.00000 0.00741 0.00741 1.30917 D49 1.23377 0.00002 0.00000 0.00674 0.00674 1.24051 D50 -2.98576 0.00002 0.00000 0.00680 0.00680 -2.97896 D51 -0.87097 0.00002 0.00000 0.00743 0.00743 -0.86354 D52 -0.80466 -0.00000 0.00000 0.00681 0.00681 -0.79785 D53 1.25900 -0.00000 0.00000 0.00687 0.00687 1.26587 D54 -2.90940 -0.00000 0.00000 0.00750 0.00750 -2.90190 D55 0.78079 -0.00002 0.00000 -0.00343 -0.00343 0.77736 D56 3.05669 -0.00003 0.00000 -0.00239 -0.00238 3.05431 D57 -1.22706 -0.00014 0.00000 -0.00536 -0.00536 -1.23242 D58 -3.01228 0.00000 0.00000 -0.00369 -0.00369 -3.01597 D59 -0.73637 -0.00000 0.00000 -0.00265 -0.00265 -0.73902 D60 1.26306 -0.00011 0.00000 -0.00562 -0.00562 1.25743 D61 -1.14746 -0.00003 0.00000 -0.00376 -0.00376 -1.15123 D62 1.12845 -0.00004 0.00000 -0.00272 -0.00272 1.12573 D63 3.12788 -0.00015 0.00000 -0.00569 -0.00569 3.12218 D64 -0.79833 0.00001 0.00000 0.00791 0.00791 -0.79042 D65 1.28228 0.00005 0.00000 0.00857 0.00857 1.29085 D66 -2.93147 0.00000 0.00000 0.00769 0.00768 -2.92378 D67 2.99034 0.00002 0.00000 0.00797 0.00797 2.99831 D68 -1.21224 0.00006 0.00000 0.00863 0.00864 -1.20360 D69 0.85720 0.00001 0.00000 0.00775 0.00775 0.86495 D70 1.04088 0.00003 0.00000 0.00805 0.00805 1.04893 D71 3.12149 0.00007 0.00000 0.00871 0.00871 3.13020 D72 -1.09226 0.00002 0.00000 0.00782 0.00782 -1.08443 D73 2.37148 -0.00001 0.00000 -0.01519 -0.01519 2.35630 D74 -1.78216 0.00008 0.00000 -0.01203 -0.01204 -1.79421 D75 0.33189 -0.00013 0.00000 -0.01700 -0.01698 0.31491 D76 2.27711 -0.00002 0.00000 -0.04470 -0.04470 2.23240 D77 -1.88939 -0.00005 0.00000 -0.04410 -0.04411 -1.93349 D78 0.22756 -0.00010 0.00000 -0.04474 -0.04474 0.18282 D79 1.05651 -0.00002 0.00000 -0.00009 -0.00009 1.05642 D80 -3.11864 0.00002 0.00000 0.00118 0.00118 -3.11747 D81 -1.00970 0.00002 0.00000 0.00144 0.00144 -1.00826 D82 -3.05199 -0.00003 0.00000 0.00079 0.00079 -3.05120 D83 -0.94395 0.00001 0.00000 0.00206 0.00206 -0.94190 D84 1.16499 0.00000 0.00000 0.00232 0.00232 1.16731 D85 -1.12610 -0.00003 0.00000 0.00135 0.00135 -1.12475 D86 0.98193 0.00001 0.00000 0.00262 0.00262 0.98455 D87 3.09087 0.00000 0.00000 0.00288 0.00288 3.09375 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.114838 0.001800 NO RMS Displacement 0.025640 0.001200 NO Predicted change in Energy=-1.149520D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073015 0.064500 0.019786 2 1 0 -0.149842 0.133934 1.114700 3 6 0 1.403238 0.009342 -0.396270 4 1 0 1.917376 -0.814366 0.117052 5 1 0 1.458191 -0.201087 -1.472022 6 6 0 2.108001 1.336156 -0.078603 7 6 0 1.413293 2.558968 -0.714749 8 6 0 -0.095891 2.548753 -0.470132 9 6 0 -0.771097 1.267512 -0.619925 10 1 0 -1.829851 1.332403 -0.341895 11 6 0 -0.849331 3.769602 -0.946679 12 1 0 -0.340690 4.696899 -0.670116 13 1 0 -0.919416 3.732922 -2.042536 14 1 0 -1.866326 3.788880 -0.547250 15 1 0 1.824798 3.464676 -0.255190 16 6 0 1.679349 2.652593 -2.242560 17 1 0 1.422168 3.647384 -2.623245 18 1 0 2.747294 2.493015 -2.434248 19 1 0 1.095810 1.914831 -2.804365 20 1 0 3.154132 1.307176 -0.410940 21 1 0 2.118049 1.480010 1.008298 22 1 0 -0.586656 -0.855295 -0.287453 23 1 0 -0.760614 1.027386 -1.800972 24 8 0 -0.713404 0.501218 -3.244914 25 6 0 -1.933730 0.726667 -3.831389 26 1 0 -1.851844 1.263000 -4.811861 27 6 0 -2.726042 -0.570462 -4.097903 28 1 0 -2.919384 -1.096889 -3.153533 29 1 0 -3.691596 -0.380192 -4.590006 30 1 0 -2.140835 -1.245206 -4.736823 31 1 0 -2.601709 1.388072 -3.221003 32 35 0 -0.158883 3.050950 1.908372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099800 0.000000 3 C 1.534753 2.170394 0.000000 4 H 2.177963 2.483539 1.098331 0.000000 5 H 2.154210 3.064170 1.097517 1.764119 0.000000 6 C 2.526582 2.822616 1.535590 2.167801 2.174163 7 C 2.995166 3.416293 2.569459 3.510751 2.862408 8 C 2.532203 2.888937 2.949822 3.963407 3.313695 9 C 1.530944 2.163304 2.522053 3.479259 2.802245 10 H 2.196557 2.525951 3.493754 4.342921 3.800000 11 C 3.906981 4.237529 4.417757 5.458841 4.622447 12 H 4.691133 4.903330 5.008939 6.007706 5.279137 13 H 4.292655 4.849031 4.687213 5.778325 4.631947 14 H 4.172349 4.366581 4.999775 5.995629 5.275173 15 H 3.903652 4.107267 3.483813 4.296200 3.879807 16 C 3.858395 4.578294 3.236016 4.200503 2.964141 17 H 4.696620 5.365424 4.265574 5.259436 4.017131 18 H 4.458038 5.153027 3.482596 4.258716 3.137810 19 H 3.572912 4.481329 3.086150 4.081441 2.526572 20 H 3.484859 3.823652 2.179499 2.511828 2.505388 21 H 2.789549 2.639426 2.155604 2.469565 3.068141 22 H 1.097382 1.770710 2.172353 2.536824 2.452058 23 H 2.171429 3.110055 2.773420 3.773924 2.557431 24 O 3.355457 4.411206 3.582861 4.467055 2.890018 25 C 4.328080 5.291256 4.842516 5.726778 4.234674 26 H 5.286345 6.268630 5.627136 6.543443 4.924876 27 C 4.939342 5.856980 5.575770 6.275879 4.953735 28 H 4.418213 5.234798 5.245123 5.845579 4.774212 29 H 5.877250 6.734391 6.610333 7.335221 6.022807 30 H 5.349443 6.332962 5.742364 6.341514 4.970121 31 H 4.318432 5.136423 5.091131 6.034524 4.697569 32 Br 3.534545 3.023075 4.123467 4.739235 4.961626 6 7 8 9 10 6 C 0.000000 7 C 1.543557 0.000000 8 C 2.545746 1.528913 0.000000 9 C 2.930349 2.539371 1.455994 0.000000 10 H 3.946646 3.487329 2.121926 1.096572 0.000000 11 C 3.926961 2.576605 1.511701 2.524547 2.695760 12 H 4.200067 2.765718 2.171279 3.456655 3.693936 13 H 4.332063 2.929628 2.133754 2.850275 3.079540 14 H 4.693693 3.506656 2.162938 2.749927 2.465315 15 H 2.154527 1.095828 2.138728 3.420414 4.232087 16 C 2.568941 1.553628 2.510728 3.249012 4.203559 17 H 3.505331 2.197063 2.854363 3.806243 4.597751 18 H 2.701126 2.177289 3.456089 4.143995 5.164805 19 H 2.964653 2.209571 2.696414 2.945529 3.868135 20 H 1.098034 2.165595 3.479607 3.930989 4.984525 21 H 1.096425 2.151678 2.868709 3.323166 4.175012 22 H 3.479547 3.979895 3.444091 2.156587 2.516847 23 H 3.360185 2.872541 2.127803 1.205256 1.834450 24 O 4.322380 3.893444 3.503304 2.735160 3.219448 25 C 5.548915 4.926797 4.242133 3.457995 3.543201 26 H 6.171665 5.396941 4.856659 4.329013 4.470558 27 C 6.569469 6.194607 5.459663 4.392754 4.304840 28 H 6.375696 6.171308 5.335116 4.077340 3.872190 29 H 7.545457 7.050969 6.203320 5.196709 4.944241 30 H 6.812859 6.578802 6.064698 5.013859 5.104524 31 H 5.662043 4.875710 3.897896 3.182967 2.981296 32 Br 3.468047 3.097506 2.431759 3.154005 3.287741 11 12 13 14 15 11 C 0.000000 12 H 1.093199 0.000000 13 H 1.098708 1.774179 0.000000 14 H 1.092791 1.779651 1.770776 0.000000 15 H 2.778867 2.525841 3.285920 3.716826 0.000000 16 C 3.053070 3.276022 2.821471 4.091091 2.151807 17 H 2.825866 2.832642 2.414033 3.891525 2.408978 18 H 4.096125 4.183886 3.890445 5.150292 2.558010 19 H 3.267223 3.789255 2.819038 4.169037 3.071113 20 H 4.730568 4.875569 5.013995 5.602002 2.538936 21 H 4.227234 4.383017 4.858949 4.860643 2.370927 22 H 4.679022 5.570798 4.923696 4.824252 4.947555 23 H 2.873575 3.862706 2.720937 3.228043 3.874813 24 O 3.997836 4.936825 3.454282 4.406284 4.915587 25 C 4.330926 5.319226 3.642306 4.490797 5.866210 26 H 4.714628 5.588318 3.826107 4.956529 6.255263 27 C 5.682289 6.721958 5.099759 5.687716 7.194367 28 H 5.730450 6.810654 5.344274 5.636700 7.191351 29 H 6.210724 7.236779 5.576047 6.087417 8.000265 30 H 6.417279 7.422078 5.790752 6.555142 7.615396 31 H 3.730290 4.750534 3.117245 3.667918 5.718592 32 Br 3.023986 3.064441 4.080830 3.080581 2.964314 16 17 18 19 20 16 C 0.000000 17 H 1.095751 0.000000 18 H 1.096684 1.767553 0.000000 19 H 1.095644 1.772302 1.788486 0.000000 20 H 2.709237 3.656578 2.380233 3.214719 0.000000 21 H 3.483602 4.286007 3.643247 3.971201 1.765665 22 H 4.611128 5.455768 5.189906 4.103551 4.322617 23 H 2.964746 3.507856 3.854157 2.289250 4.163617 24 O 3.370222 3.852985 4.074416 2.337871 4.861976 25 C 4.391800 4.610015 5.194610 3.412422 6.158149 26 H 4.582750 4.603746 5.321471 3.625409 6.665572 27 C 5.765228 6.096924 6.489225 4.738826 7.189969 28 H 6.003069 6.452782 6.746556 5.031318 7.084415 29 H 6.599647 6.800007 7.373053 5.601330 8.196084 30 H 6.000666 6.410899 6.570385 4.918953 7.298260 31 H 4.569882 4.653320 5.518307 3.758019 6.405677 32 Br 4.557194 4.836425 5.255045 5.007485 4.404091 21 22 23 24 25 21 H 0.000000 22 H 3.801059 0.000000 23 H 4.047662 2.421877 0.000000 24 O 5.202400 3.256189 1.537547 0.000000 25 C 6.356650 4.108126 2.364154 1.372580 0.000000 26 H 7.048502 5.153459 3.211191 2.081268 1.120572 27 C 7.330957 4.379227 3.419344 2.434502 1.543157 28 H 7.024029 3.703296 3.316965 2.725554 2.180908 29 H 8.279694 5.327132 4.283765 3.384640 2.211500 30 H 7.653189 4.729101 3.960922 2.704320 2.179676 31 H 6.338103 4.207000 2.352916 2.086331 1.120814 32 Br 2.909021 4.501487 4.268035 5.776243 6.441834 26 27 28 29 30 26 H 0.000000 27 C 2.153031 0.000000 28 H 3.075511 1.098335 0.000000 29 H 2.476689 1.100302 1.781409 0.000000 30 H 2.525914 1.098164 1.770577 1.781758 0.000000 31 H 1.763170 2.149481 2.506093 2.487726 3.073153 32 Br 7.157123 7.468619 7.102663 8.153632 8.157432 31 32 31 H 0.000000 32 Br 5.919717 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256799 0.531212 -1.766663 2 1 0 0.673093 0.268672 -2.291957 3 6 0 -0.189402 1.986653 -1.284359 4 1 0 0.027079 2.660828 -2.123975 5 1 0 -1.173006 2.272917 -0.890509 6 6 0 0.884797 2.151131 -0.199425 7 6 0 0.689949 1.194754 0.996378 8 6 0 0.439013 -0.243229 0.541613 9 6 0 -0.464548 -0.421156 -0.586145 10 1 0 -0.518655 -1.470307 -0.900511 11 6 0 0.360040 -1.278063 1.640759 12 1 0 1.161531 -1.156510 2.374190 13 1 0 -0.599970 -1.162960 2.162574 14 1 0 0.400173 -2.291779 1.234604 15 1 0 1.606693 1.205082 1.596638 16 6 0 -0.474474 1.645344 1.920956 17 1 0 -0.425496 1.132811 2.888211 18 1 0 -0.387428 2.721373 2.114089 19 1 0 -1.453465 1.434671 1.476399 20 1 0 0.905523 3.184895 0.170141 21 1 0 1.867384 1.945819 -0.640468 22 1 0 -1.082246 0.407211 -2.479059 23 1 0 -1.563451 -0.150208 -0.171850 24 8 0 -3.001061 0.290596 0.149118 25 6 0 -3.759300 -0.829799 0.380990 26 1 0 -4.319423 -0.782079 1.350354 27 6 0 -4.803349 -1.093461 -0.724350 28 1 0 -4.302573 -1.242626 -1.690432 29 1 0 -5.421580 -1.979606 -0.516506 30 1 0 -5.468715 -0.226128 -0.829161 31 1 0 -3.148748 -1.765306 0.471973 32 35 0 2.647891 -0.834053 -0.286178 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9447796 0.3350288 0.3159346 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1075.1804621705 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999985 -0.005509 -0.000303 0.000567 Ang= -0.64 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= 14705388. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 172. Iteration 1 A*A^-1 deviation from orthogonality is 6.80D-15 for 1551 758. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 172. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1859 1104. Error on total polarization charges = 0.01153 SCF Done: E(RB3LYP) = -3040.12960430 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19763403D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262588. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.51D+02 1.51D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.46D+01 1.20D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.98D-01 1.20D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.77D-03 6.55D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.69D-06 2.93D-04. 54 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.79D-09 5.47D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.77D-12 1.26D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.29D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 539 with 99 vectors. Isotropic polarizability for W= 0.000000 206.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010655 0.000015070 -0.000002415 2 1 -0.000000334 0.000003424 -0.000012294 3 6 -0.000002547 -0.000010188 0.000007501 4 1 -0.000009079 -0.000004670 0.000012289 5 1 -0.000011330 -0.000038210 0.000015480 6 6 -0.000003563 -0.000004966 0.000017163 7 6 0.000003091 -0.000000398 -0.000013738 8 6 -0.000003486 0.000006025 -0.000015836 9 6 0.000006440 0.000004243 -0.000002952 10 1 0.000001486 0.000015917 -0.000004826 11 6 0.000003353 -0.000004310 -0.000026778 12 1 0.000007143 0.000004149 -0.000007010 13 1 0.000005350 0.000007499 -0.000014455 14 1 0.000008991 0.000006370 -0.000008413 15 1 -0.000003438 0.000008378 0.000002844 16 6 0.000004943 -0.000007120 0.000005166 17 1 0.000008823 -0.000006152 -0.000006164 18 1 0.000004810 -0.000011352 0.000000388 19 1 0.000045869 -0.000008343 0.000028471 20 1 -0.000000398 -0.000007295 0.000003348 21 1 -0.000000283 0.000002253 0.000008638 22 1 -0.000009810 0.000042630 0.000011708 23 1 -0.000016299 0.000000248 -0.000003659 24 8 0.000017747 0.000033535 -0.000021420 25 6 0.000045510 -0.000043714 -0.000048578 26 1 -0.000011458 0.000001552 -0.000004953 27 6 -0.000006355 -0.000017239 -0.000027984 28 1 -0.000007658 0.000007966 0.000016225 29 1 0.000001309 0.000001153 -0.000001682 30 1 -0.000060084 0.000015636 0.000050316 31 1 0.000002188 -0.000017809 0.000022522 32 35 -0.000010275 0.000005719 0.000021097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060084 RMS 0.000017366 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000198522 RMS 0.000032180 Search for a saddle point. Step number 53 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 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 --- -0.01815 0.00160 0.00204 0.00277 0.00330 Eigenvalues --- 0.00403 0.00501 0.00608 0.01114 0.01448 Eigenvalues --- 0.01739 0.02058 0.03009 0.03638 0.03793 Eigenvalues --- 0.03946 0.04032 0.04094 0.04256 0.04389 Eigenvalues --- 0.04502 0.04518 0.04565 0.04659 0.04758 Eigenvalues --- 0.04849 0.04898 0.05142 0.05328 0.05596 Eigenvalues --- 0.05623 0.06126 0.06160 0.06361 0.06473 Eigenvalues --- 0.07024 0.07137 0.07239 0.07783 0.07932 Eigenvalues --- 0.08752 0.09420 0.10628 0.10801 0.12114 Eigenvalues --- 0.12248 0.12393 0.12636 0.13023 0.13201 Eigenvalues --- 0.14589 0.14808 0.15190 0.16280 0.16317 Eigenvalues --- 0.17144 0.18151 0.19154 0.20335 0.22512 Eigenvalues --- 0.23515 0.24306 0.25211 0.25845 0.25868 Eigenvalues --- 0.26640 0.27380 0.27584 0.28112 0.29806 Eigenvalues --- 0.30597 0.32489 0.32784 0.32937 0.32984 Eigenvalues --- 0.33103 0.33332 0.33362 0.33421 0.33570 Eigenvalues --- 0.33590 0.33656 0.33816 0.33919 0.33961 Eigenvalues --- 0.34365 0.34485 0.35044 0.35518 0.41987 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 -0.65208 0.58133 0.24862 -0.12224 0.11783 D55 D41 D38 A62 D68 1 -0.09075 -0.07586 -0.07448 0.07197 -0.07187 RFO step: Lambda0=8.351920590D-08 Lambda=-4.25789971D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01216590 RMS(Int)= 0.00006956 Iteration 2 RMS(Cart)= 0.00011317 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07832 -0.00002 0.00000 -0.00011 -0.00011 2.07821 R2 2.90026 -0.00000 0.00000 -0.00001 -0.00001 2.90026 R3 2.89306 -0.00001 0.00000 0.00000 0.00000 2.89307 R4 2.07375 -0.00003 0.00000 -0.00010 -0.00010 2.07366 R5 2.07554 0.00000 0.00000 0.00001 0.00001 2.07555 R6 2.07401 -0.00000 0.00000 0.00008 0.00008 2.07408 R7 2.90184 0.00003 0.00000 0.00013 0.00013 2.90197 R8 2.91690 0.00002 0.00000 0.00007 0.00007 2.91697 R9 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 R10 2.07194 0.00000 0.00000 -0.00002 -0.00002 2.07193 R11 2.88923 0.00002 0.00000 -0.00002 -0.00002 2.88921 R12 2.07081 0.00001 0.00000 0.00005 0.00005 2.07086 R13 2.93593 -0.00002 0.00000 -0.00014 -0.00014 2.93579 R14 2.75143 -0.00001 0.00000 0.00022 0.00022 2.75165 R15 2.85670 0.00000 0.00000 0.00006 0.00006 2.85676 R16 4.59536 0.00003 0.00000 -0.00026 -0.00026 4.59510 R17 2.07222 -0.00000 0.00000 0.00001 0.00001 2.07223 R18 2.27760 0.00003 0.00000 -0.00068 -0.00068 2.27693 R19 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R20 2.07626 0.00000 0.00000 -0.00008 -0.00008 2.07617 R21 2.06508 -0.00000 0.00000 0.00002 0.00002 2.06510 R22 2.07067 0.00000 0.00000 -0.00002 -0.00002 2.07065 R23 2.07243 -0.00000 0.00000 -0.00003 -0.00003 2.07240 R24 2.07047 -0.00004 0.00000 -0.00012 -0.00012 2.07035 R25 2.90554 0.00002 0.00000 0.00256 0.00256 2.90811 R26 2.59380 0.00002 0.00000 -0.00004 -0.00004 2.59376 R27 2.11757 0.00000 0.00000 -0.00005 -0.00005 2.11752 R28 2.91614 0.00002 0.00000 0.00025 0.00025 2.91640 R29 2.11803 0.00000 0.00000 0.00010 0.00010 2.11814 R30 2.07555 0.00001 0.00000 0.00004 0.00004 2.07559 R31 2.07927 -0.00000 0.00000 0.00000 0.00000 2.07927 R32 2.07523 -0.00007 0.00000 -0.00004 -0.00004 2.07519 A1 1.91702 -0.00003 0.00000 -0.00016 -0.00016 1.91686 A2 1.91191 -0.00000 0.00000 -0.00005 -0.00005 1.91185 A3 1.87439 0.00001 0.00000 -0.00000 -0.00000 1.87439 A4 1.93218 0.00006 0.00000 0.00035 0.00035 1.93253 A5 1.92218 0.00001 0.00000 0.00007 0.00007 1.92225 A6 1.90521 -0.00003 0.00000 -0.00022 -0.00022 1.90500 A7 1.92892 0.00002 0.00000 -0.00012 -0.00012 1.92880 A8 1.89733 0.00000 0.00000 0.00019 0.00019 1.89753 A9 1.93299 -0.00005 0.00000 0.00004 0.00004 1.93303 A10 1.86593 -0.00002 0.00000 -0.00029 -0.00029 1.86564 A11 1.91397 0.00000 0.00000 -0.00018 -0.00018 1.91379 A12 1.92352 0.00005 0.00000 0.00035 0.00035 1.92386 A13 1.97434 0.00002 0.00000 0.00019 0.00019 1.97453 A14 1.93033 0.00000 0.00000 -0.00004 -0.00004 1.93030 A15 1.89932 -0.00001 0.00000 -0.00004 -0.00004 1.89927 A16 1.90177 -0.00001 0.00000 -0.00005 -0.00005 1.90173 A17 1.88466 -0.00001 0.00000 -0.00003 -0.00003 1.88462 A18 1.87001 0.00000 0.00000 -0.00004 -0.00004 1.86997 A19 1.95307 -0.00002 0.00000 0.00010 0.00010 1.95317 A20 1.88906 0.00002 0.00000 0.00013 0.00013 1.88919 A21 1.95622 -0.00002 0.00000 -0.00020 -0.00020 1.95602 A22 1.88504 -0.00001 0.00000 -0.00006 -0.00006 1.88498 A23 1.90369 0.00005 0.00000 0.00000 0.00000 1.90369 A24 1.87369 -0.00001 0.00000 0.00003 0.00003 1.87372 A25 2.03440 0.00003 0.00000 -0.00011 -0.00011 2.03430 A26 2.02210 0.00001 0.00000 -0.00000 -0.00000 2.02210 A27 1.75247 -0.00001 0.00000 0.00019 0.00019 1.75267 A28 2.03432 -0.00003 0.00000 0.00032 0.00032 2.03464 A29 1.84455 -0.00002 0.00000 -0.00041 -0.00041 1.84414 A30 1.69980 0.00002 0.00000 -0.00011 -0.00011 1.69968 A31 2.02310 -0.00004 0.00000 -0.00027 -0.00027 2.02282 A32 1.96147 0.00002 0.00000 -0.00032 -0.00032 1.96115 A33 1.82238 -0.00000 0.00000 0.00004 0.00004 1.82242 A34 1.94937 -0.00001 0.00000 -0.00030 -0.00030 1.94907 A35 1.84637 0.00008 0.00000 0.00143 0.00143 1.84780 A36 1.84278 -0.00005 0.00000 -0.00043 -0.00043 1.84235 A37 1.95346 -0.00000 0.00000 -0.00012 -0.00012 1.95334 A38 1.89574 0.00001 0.00000 0.00029 0.00029 1.89603 A39 1.94213 -0.00001 0.00000 -0.00009 -0.00009 1.94204 A40 1.88633 -0.00000 0.00000 -0.00006 -0.00006 1.88627 A41 1.90241 0.00000 0.00000 -0.00002 -0.00002 1.90239 A42 1.88156 -0.00000 0.00000 0.00000 0.00000 1.88157 A43 1.93496 0.00000 0.00000 0.00022 0.00022 1.93518 A44 1.90697 0.00000 0.00000 0.00008 0.00008 1.90705 A45 1.95245 -0.00001 0.00000 -0.00012 -0.00012 1.95233 A46 1.87542 -0.00000 0.00000 0.00004 0.00004 1.87547 A47 1.88406 0.00001 0.00000 -0.00004 -0.00004 1.88403 A48 1.90820 -0.00001 0.00000 -0.00019 -0.00019 1.90801 A49 1.89416 -0.00016 0.00000 -0.00471 -0.00471 1.88945 A50 1.96872 -0.00001 0.00000 -0.00027 -0.00027 1.96845 A51 1.97383 0.00009 0.00000 0.00092 0.00092 1.97475 A52 1.97589 -0.00004 0.00000 -0.00002 -0.00002 1.97587 A53 1.86369 0.00001 0.00000 -0.00000 -0.00000 1.86368 A54 1.81070 0.00002 0.00000 0.00010 0.00010 1.81080 A55 1.85885 -0.00007 0.00000 -0.00082 -0.00082 1.85803 A56 1.92279 -0.00002 0.00000 0.00008 0.00008 1.92286 A57 1.96324 -0.00001 0.00000 -0.00027 -0.00027 1.96297 A58 1.92127 0.00005 0.00000 0.00061 0.00061 1.92188 A59 1.88910 0.00000 0.00000 -0.00015 -0.00015 1.88895 A60 1.87503 -0.00001 0.00000 -0.00007 -0.00007 1.87496 A61 1.88986 -0.00002 0.00000 -0.00020 -0.00020 1.88966 A62 3.04851 0.00016 0.00000 0.00282 0.00282 3.05133 A63 3.02332 -0.00020 0.00000 -0.00184 -0.00184 3.02149 D1 0.96148 -0.00001 0.00000 -0.00080 -0.00080 0.96068 D2 3.00425 -0.00001 0.00000 -0.00110 -0.00110 3.00315 D3 -1.16321 0.00001 0.00000 -0.00052 -0.00052 -1.16374 D4 3.07510 0.00000 0.00000 -0.00074 -0.00074 3.07436 D5 -1.16531 -0.00001 0.00000 -0.00105 -0.00105 -1.16636 D6 0.95040 0.00002 0.00000 -0.00047 -0.00047 0.94994 D7 -1.09945 0.00000 0.00000 -0.00074 -0.00074 -1.10019 D8 0.94333 -0.00001 0.00000 -0.00104 -0.00104 0.94228 D9 3.05904 0.00002 0.00000 -0.00046 -0.00046 3.05858 D10 1.24438 -0.00003 0.00000 -0.00020 -0.00020 1.24418 D11 -1.02679 0.00000 0.00000 0.00081 0.00081 -1.02598 D12 -3.01547 0.00005 0.00000 0.00144 0.00144 -3.01403 D13 -0.87226 -0.00002 0.00000 -0.00019 -0.00019 -0.87245 D14 3.13975 0.00001 0.00000 0.00082 0.00082 3.14057 D15 1.15107 0.00006 0.00000 0.00145 0.00145 1.15252 D16 -2.99093 -0.00004 0.00000 -0.00036 -0.00036 -2.99129 D17 1.02108 -0.00001 0.00000 0.00065 0.00065 1.02173 D18 -0.96761 0.00004 0.00000 0.00128 0.00128 -0.96632 D19 -0.96628 0.00000 0.00000 0.00085 0.00085 -0.96543 D20 -3.10511 -0.00001 0.00000 0.00080 0.00080 -3.10431 D21 1.12836 -0.00000 0.00000 0.00090 0.00090 1.12926 D22 -3.09974 0.00001 0.00000 0.00109 0.00109 -3.09864 D23 1.04462 0.00000 0.00000 0.00105 0.00105 1.04567 D24 -1.00510 0.00001 0.00000 0.00114 0.00114 -1.00395 D25 1.13390 0.00000 0.00000 0.00135 0.00135 1.13525 D26 -1.00493 -0.00001 0.00000 0.00130 0.00130 -1.00363 D27 -3.05464 -0.00000 0.00000 0.00140 0.00140 -3.05325 D28 0.83583 0.00000 0.00000 -0.00028 -0.00028 0.83555 D29 2.91096 -0.00002 0.00000 -0.00021 -0.00021 2.91074 D30 -1.30921 -0.00003 0.00000 -0.00021 -0.00021 -1.30942 D31 2.99048 0.00001 0.00000 -0.00023 -0.00023 2.99025 D32 -1.21758 -0.00000 0.00000 -0.00016 -0.00016 -1.21774 D33 0.84544 -0.00002 0.00000 -0.00016 -0.00016 0.84528 D34 -1.26717 0.00001 0.00000 -0.00032 -0.00032 -1.26749 D35 0.80795 -0.00001 0.00000 -0.00025 -0.00025 0.80770 D36 2.87098 -0.00002 0.00000 -0.00025 -0.00025 2.87073 D37 -0.74005 0.00001 0.00000 -0.00038 -0.00038 -0.74043 D38 3.04871 0.00000 0.00000 -0.00082 -0.00082 3.04789 D39 1.24133 -0.00001 0.00000 -0.00079 -0.00079 1.24054 D40 -2.81755 0.00001 0.00000 -0.00056 -0.00056 -2.81811 D41 0.97121 0.00000 0.00000 -0.00100 -0.00100 0.97021 D42 -0.83617 -0.00001 0.00000 -0.00097 -0.00097 -0.83714 D43 1.43451 0.00000 0.00000 -0.00057 -0.00057 1.43394 D44 -1.05991 -0.00000 0.00000 -0.00100 -0.00100 -1.06091 D45 -2.86729 -0.00002 0.00000 -0.00097 -0.00097 -2.86827 D46 -2.86997 -0.00001 0.00000 -0.00163 -0.00163 -2.87160 D47 -0.80624 -0.00001 0.00000 -0.00139 -0.00139 -0.80763 D48 1.30917 -0.00002 0.00000 -0.00165 -0.00165 1.30752 D49 1.24051 -0.00000 0.00000 -0.00162 -0.00162 1.23889 D50 -2.97896 -0.00000 0.00000 -0.00138 -0.00138 -2.98034 D51 -0.86354 -0.00001 0.00000 -0.00164 -0.00164 -0.86518 D52 -0.79785 -0.00000 0.00000 -0.00157 -0.00157 -0.79942 D53 1.26587 -0.00000 0.00000 -0.00133 -0.00133 1.26455 D54 -2.90190 -0.00002 0.00000 -0.00159 -0.00159 -2.90348 D55 0.77736 -0.00001 0.00000 0.00051 0.00051 0.77787 D56 3.05431 -0.00003 0.00000 -0.00050 -0.00050 3.05381 D57 -1.23242 -0.00004 0.00000 -0.00034 -0.00034 -1.23277 D58 -3.01597 0.00001 0.00000 0.00083 0.00083 -3.01515 D59 -0.73902 -0.00001 0.00000 -0.00019 -0.00019 -0.73921 D60 1.25743 -0.00002 0.00000 -0.00003 -0.00003 1.25741 D61 -1.15123 -0.00000 0.00000 0.00059 0.00059 -1.15064 D62 1.12573 -0.00001 0.00000 -0.00043 -0.00043 1.12530 D63 3.12218 -0.00003 0.00000 -0.00027 -0.00027 3.12191 D64 -0.79042 0.00001 0.00000 -0.00197 -0.00197 -0.79239 D65 1.29085 0.00001 0.00000 -0.00193 -0.00193 1.28892 D66 -2.92378 0.00001 0.00000 -0.00179 -0.00179 -2.92557 D67 2.99831 -0.00002 0.00000 -0.00225 -0.00225 2.99607 D68 -1.20360 -0.00002 0.00000 -0.00220 -0.00220 -1.20581 D69 0.86495 -0.00002 0.00000 -0.00207 -0.00207 0.86288 D70 1.04893 0.00000 0.00000 -0.00181 -0.00181 1.04712 D71 3.13020 0.00001 0.00000 -0.00177 -0.00177 3.12843 D72 -1.08443 0.00001 0.00000 -0.00163 -0.00163 -1.08607 D73 2.35630 -0.00004 0.00000 0.00885 0.00885 2.36514 D74 -1.79421 0.00001 0.00000 0.01002 0.01002 -1.78419 D75 0.31491 -0.00000 0.00000 0.00968 0.00968 0.32459 D76 2.23240 0.00002 0.00000 0.01509 0.01509 2.24749 D77 -1.93349 0.00008 0.00000 0.01557 0.01557 -1.91792 D78 0.18282 0.00003 0.00000 0.01517 0.01517 0.19799 D79 1.05642 -0.00002 0.00000 0.00002 0.00002 1.05644 D80 -3.11747 -0.00003 0.00000 -0.00030 -0.00030 -3.11777 D81 -1.00826 -0.00003 0.00000 -0.00031 -0.00031 -1.00857 D82 -3.05120 0.00003 0.00000 0.00028 0.00028 -3.05092 D83 -0.94190 0.00002 0.00000 -0.00004 -0.00004 -0.94194 D84 1.16731 0.00002 0.00000 -0.00005 -0.00005 1.16725 D85 -1.12475 0.00002 0.00000 0.00003 0.00003 -1.12472 D86 0.98455 0.00001 0.00000 -0.00029 -0.00029 0.98426 D87 3.09375 0.00001 0.00000 -0.00029 -0.00029 3.09346 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.049219 0.001800 NO RMS Displacement 0.012189 0.001200 NO Predicted change in Energy=-2.087184D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068112 0.059939 0.014878 2 1 0 -0.149436 0.128753 1.109449 3 6 0 1.409997 0.010208 -0.395213 4 1 0 1.925086 -0.811337 0.120624 5 1 0 1.470297 -0.200816 -1.470604 6 6 0 2.108610 1.339737 -0.074995 7 6 0 1.411452 2.560178 -0.713103 8 6 0 -0.098537 2.544215 -0.473886 9 6 0 -0.768399 1.260449 -0.627123 10 1 0 -1.828232 1.321310 -0.352292 11 6 0 -0.854698 3.762937 -0.951662 12 1 0 -0.351329 4.691697 -0.670397 13 1 0 -0.919178 3.728633 -2.047896 14 1 0 -1.873747 3.777046 -0.557250 15 1 0 1.817844 3.467364 -0.251852 16 6 0 1.682598 2.655146 -2.239859 17 1 0 1.421555 3.648443 -2.621777 18 1 0 2.752013 2.501058 -2.427718 19 1 0 1.105088 1.914217 -2.803604 20 1 0 3.155938 1.314808 -0.403876 21 1 0 2.114560 1.483363 1.011956 22 1 0 -0.577223 -0.861558 -0.294612 23 1 0 -0.753955 1.020084 -1.807714 24 8 0 -0.706167 0.492852 -3.252693 25 6 0 -1.925697 0.728239 -3.836863 26 1 0 -1.840214 1.251469 -4.824051 27 6 0 -2.738545 -0.560088 -4.084323 28 1 0 -2.935776 -1.072115 -3.132845 29 1 0 -3.703307 -0.360993 -4.574490 30 1 0 -2.166881 -1.251543 -4.717577 31 1 0 -2.581776 1.406351 -3.231826 32 35 0 -0.172286 3.043307 1.904822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099743 0.000000 3 C 1.534749 2.170229 0.000000 4 H 2.177875 2.482978 1.098335 0.000000 5 H 2.154379 3.064118 1.097557 1.763966 0.000000 6 C 2.526673 2.822793 1.535659 2.167734 2.174505 7 C 2.995039 3.416123 2.569709 3.510845 2.863626 8 C 2.532083 2.888598 2.950095 3.963360 3.315099 9 C 1.530945 2.163223 2.522359 3.479409 2.803304 10 H 2.196336 2.525319 3.493846 4.342721 3.801024 11 C 3.907060 4.237083 4.418309 5.459027 4.624526 12 H 4.690736 4.901946 5.009425 6.007592 5.281604 13 H 4.294027 4.849790 4.688614 5.779588 4.635021 14 H 4.171874 4.365911 4.999830 5.995323 5.276384 15 H 3.903655 4.107269 3.484081 4.296222 3.880939 16 C 3.857969 4.577868 3.236159 4.200855 2.965357 17 H 4.695574 5.364539 4.265498 5.259652 4.018006 18 H 4.458525 5.153425 3.483736 4.260260 3.139903 19 H 3.571916 4.480368 3.085217 4.080705 2.526585 20 H 3.484903 3.823921 2.179533 2.512089 2.505277 21 H 2.790046 2.640104 2.155625 2.469012 3.068328 22 H 1.097331 1.770623 2.172358 2.537024 2.451912 23 H 2.171199 3.109623 2.774473 3.774898 2.559597 24 O 3.357313 4.412573 3.588355 4.472546 2.897242 25 C 4.328182 5.289659 4.846378 5.732410 4.242063 26 H 5.289171 6.271017 5.631981 6.548471 4.930946 27 C 4.931440 5.844079 5.580786 6.284438 4.967389 28 H 4.406042 5.215633 5.248980 5.855002 4.789122 29 H 5.869764 6.721385 6.614380 7.343413 6.035391 30 H 5.340501 6.318982 5.750556 6.351863 4.987577 31 H 4.321160 5.137626 5.092135 6.038946 4.701509 32 Br 3.533161 3.021220 4.122315 4.737153 4.961443 6 7 8 9 10 6 C 0.000000 7 C 1.543595 0.000000 8 C 2.545855 1.528904 0.000000 9 C 2.930582 2.539378 1.456109 0.000000 10 H 3.946638 3.487195 2.121821 1.096577 0.000000 11 C 3.927039 2.576621 1.511731 2.524920 2.696026 12 H 4.200171 2.766333 2.171221 3.456774 3.693500 13 H 4.332050 2.928958 2.133964 2.851887 3.081664 14 H 4.693847 3.506792 2.162912 2.749534 2.464694 15 H 2.154674 1.095853 2.138696 3.420520 4.231962 16 C 2.568739 1.553551 2.510659 3.248613 4.203326 17 H 3.505462 2.197147 2.853670 3.804873 4.596436 18 H 2.701469 2.177269 3.456148 4.144220 5.165060 19 H 2.963509 2.209370 2.696887 2.945240 3.868441 20 H 1.098035 2.165594 3.479648 3.931058 4.984441 21 H 1.096416 2.151679 2.868960 3.323812 4.175289 22 H 3.479602 3.979728 3.443918 2.156392 2.516598 23 H 3.361364 2.873856 2.128766 1.204898 1.833865 24 O 4.328735 3.899700 3.507004 2.736183 3.218339 25 C 5.549884 4.924473 4.236260 3.453262 3.536025 26 H 6.176935 5.402402 4.860923 4.331636 4.472321 27 C 6.571069 6.190610 5.444410 4.375849 4.277428 28 H 6.372856 6.160121 5.310163 4.051792 3.832311 29 H 7.544290 7.043032 6.184623 5.179234 4.916606 30 H 6.822618 6.585551 6.057618 4.999766 5.078383 31 H 5.654179 4.860159 3.881680 3.177121 2.977714 32 Br 3.467610 3.097608 2.431622 3.153519 3.286639 11 12 13 14 15 11 C 0.000000 12 H 1.093200 0.000000 13 H 1.098664 1.774105 0.000000 14 H 1.092804 1.779647 1.770754 0.000000 15 H 2.778412 2.525763 3.284101 3.717124 0.000000 16 C 3.053608 3.278355 2.821074 4.091139 2.151781 17 H 2.825547 2.835380 2.411390 3.890735 2.409642 18 H 4.096272 4.185428 3.889582 5.150189 2.557501 19 H 3.269284 3.792904 2.821499 4.170095 3.071111 20 H 4.730603 4.875996 5.013574 5.602130 2.539115 21 H 4.227144 4.382274 4.858755 4.861067 2.370973 22 H 4.679173 5.570538 4.925524 4.823546 4.947499 23 H 2.875103 3.864756 2.724192 3.227759 3.876085 24 O 4.001283 4.942112 3.459363 4.406199 4.921727 25 C 4.322132 5.311699 3.635361 4.478146 5.862526 26 H 4.719546 5.595069 3.832974 4.958353 6.260717 27 C 5.661360 6.703353 5.084315 5.656753 7.188107 28 H 5.697910 6.779716 5.318924 5.592491 7.176621 29 H 6.184356 7.211614 5.555186 6.050527 7.989032 30 H 6.406946 7.416064 5.786719 6.533066 7.621602 31 H 3.706136 4.725390 3.091750 3.643468 5.699533 32 Br 3.023749 3.062842 4.080625 3.081418 2.965078 16 17 18 19 20 16 C 0.000000 17 H 1.095739 0.000000 18 H 1.096669 1.767560 0.000000 19 H 1.095583 1.772217 1.788305 0.000000 20 H 2.708888 3.656914 2.380396 3.213094 0.000000 21 H 3.483385 4.286239 3.643269 3.970286 1.765633 22 H 4.610638 5.454440 5.190486 4.102455 4.322615 23 H 2.965968 3.507679 3.856099 2.290701 4.164720 24 O 3.377506 3.857851 4.083195 2.345763 4.869007 25 C 4.391262 4.605228 5.197071 3.414649 6.160558 26 H 4.588961 4.608105 5.328455 3.632664 6.671094 27 C 5.769426 6.095671 6.500860 4.747203 7.197628 28 H 6.001606 6.444470 6.753941 5.035391 7.088981 29 H 6.599664 6.793591 7.380456 5.606539 8.200706 30 H 6.018288 6.424883 6.597044 4.938736 7.316186 31 H 4.552842 4.628801 5.504024 3.746234 6.397425 32 Br 4.557373 4.837005 5.255137 5.007575 4.403961 21 22 23 24 25 21 H 0.000000 22 H 3.801509 0.000000 23 H 4.048894 2.421010 0.000000 24 O 5.208152 3.255963 1.538903 0.000000 25 C 6.356488 4.110156 2.361270 1.372558 0.000000 26 H 7.053580 5.155177 3.214310 2.081040 1.120543 27 C 7.328054 4.373111 3.408590 2.435334 1.543290 28 H 7.015392 3.696305 3.300547 2.726654 2.181095 29 H 8.273911 5.323563 4.273301 3.385121 2.211429 30 H 7.657545 4.716112 3.952714 2.706009 2.180221 31 H 6.330181 4.217685 2.349090 2.086343 1.120869 32 Br 2.908660 4.499940 4.267868 5.778393 6.434357 26 27 28 29 30 26 H 0.000000 27 C 2.153122 0.000000 28 H 3.075626 1.098354 0.000000 29 H 2.476576 1.100304 1.781331 0.000000 30 H 2.526483 1.098144 1.770528 1.781617 0.000000 31 H 1.763260 2.149002 2.505575 2.486782 3.073108 32 Br 7.160336 7.445804 7.067649 8.126430 8.141272 31 32 31 H 0.000000 32 Br 5.905118 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255569 0.526559 -1.769141 2 1 0 0.673283 0.256491 -2.292335 3 6 0 -0.181360 1.984597 -1.295778 4 1 0 0.039528 2.652350 -2.139374 5 1 0 -1.164009 2.278577 -0.905127 6 6 0 0.892687 2.150506 -0.210815 7 6 0 0.692915 1.201807 0.990329 8 6 0 0.435769 -0.237636 0.543758 9 6 0 -0.468481 -0.417927 -0.583221 10 1 0 -0.526595 -1.468596 -0.891763 11 6 0 0.352690 -1.265918 1.648776 12 1 0 1.156082 -1.144756 2.380189 13 1 0 -0.605717 -1.142748 2.171604 14 1 0 0.386606 -2.282057 1.248112 15 1 0 1.609316 1.211408 1.591172 16 6 0 -0.470025 1.663022 1.911400 17 1 0 -0.425188 1.154815 2.881121 18 1 0 -0.377497 2.739464 2.099531 19 1 0 -1.449530 1.455666 1.466566 20 1 0 0.917604 3.186253 0.152899 21 1 0 1.874714 1.938493 -0.649905 22 1 0 -1.081212 0.402100 -2.481152 23 1 0 -1.566630 -0.140573 -0.172220 24 8 0 -3.006041 0.303174 0.143071 25 6 0 -3.757627 -0.818589 0.389405 26 1 0 -4.329667 -0.755140 1.350843 27 6 0 -4.786079 -1.115846 -0.722202 28 1 0 -4.272534 -1.281491 -1.678871 29 1 0 -5.398510 -2.003079 -0.502169 30 1 0 -5.458329 -0.257588 -0.854079 31 1 0 -3.140373 -1.746719 0.507376 32 35 0 2.641642 -0.842906 -0.281202 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9410313 0.3360421 0.3164587 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1075.3253457830 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003408 0.000276 0.000573 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= 14891952. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 480. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1602 742. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 480. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2218 2097. Error on total polarization charges = 0.01149 SCF Done: E(RB3LYP) = -3040.12961431 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19763535D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262588. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.51D+02 1.51D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.46D+01 1.20D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.95D-01 1.19D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.76D-03 6.52D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.67D-06 2.92D-04. 54 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.78D-09 5.46D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.77D-12 1.24D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.29D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 539 with 99 vectors. Isotropic polarizability for W= 0.000000 206.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005866 -0.000001668 0.000008854 2 1 -0.000013843 0.000010216 0.000012143 3 6 -0.000009562 0.000002563 0.000005236 4 1 -0.000011023 -0.000001970 0.000008334 5 1 -0.000004248 0.000006853 0.000003286 6 6 -0.000000722 -0.000003442 -0.000003825 7 6 0.000001125 -0.000005653 0.000006206 8 6 0.000003069 -0.000003617 -0.000002370 9 6 -0.000002312 0.000013294 0.000004364 10 1 -0.000002576 0.000006703 -0.000005940 11 6 0.000008841 0.000007860 -0.000000283 12 1 0.000011918 0.000002428 -0.000009961 13 1 0.000009824 -0.000003224 -0.000002525 14 1 0.000005140 0.000010345 -0.000009481 15 1 0.000009980 -0.000009654 -0.000006917 16 6 0.000006452 -0.000007999 -0.000003950 17 1 0.000010532 -0.000009842 -0.000002635 18 1 0.000005697 -0.000013957 0.000001526 19 1 -0.000016800 -0.000008168 -0.000016622 20 1 -0.000002685 -0.000009503 0.000006398 21 1 -0.000008355 -0.000004701 0.000001768 22 1 -0.000010529 -0.000018245 0.000002136 23 1 0.000004506 0.000007089 -0.000008044 24 8 -0.000021866 0.000012762 0.000040021 25 6 0.000006799 0.000019133 0.000009948 26 1 0.000009066 -0.000006619 -0.000004750 27 6 0.000007283 -0.000005622 0.000001664 28 1 -0.000010792 0.000004584 0.000000435 29 1 -0.000002514 0.000006745 0.000000439 30 1 0.000007307 -0.000011946 -0.000013965 31 1 0.000004179 0.000001088 -0.000008881 32 35 0.000011974 0.000014168 -0.000012610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040021 RMS 0.000009417 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127555 RMS 0.000018978 Search for a saddle point. Step number 54 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.01793 0.00224 0.00269 0.00291 0.00338 Eigenvalues --- 0.00427 0.00506 0.00621 0.01130 0.01466 Eigenvalues --- 0.01742 0.02077 0.03035 0.03636 0.03932 Eigenvalues --- 0.04018 0.04037 0.04244 0.04391 0.04467 Eigenvalues --- 0.04513 0.04527 0.04596 0.04728 0.04829 Eigenvalues --- 0.04856 0.05142 0.05262 0.05433 0.05626 Eigenvalues --- 0.05757 0.06174 0.06298 0.06461 0.06492 Eigenvalues --- 0.07069 0.07155 0.07266 0.07816 0.07949 Eigenvalues --- 0.08812 0.09467 0.10644 0.10822 0.12142 Eigenvalues --- 0.12293 0.12396 0.12636 0.13046 0.13273 Eigenvalues --- 0.14619 0.14809 0.15201 0.16283 0.16329 Eigenvalues --- 0.17163 0.18168 0.19216 0.20392 0.22516 Eigenvalues --- 0.23562 0.24328 0.25225 0.25847 0.25901 Eigenvalues --- 0.26640 0.27382 0.27612 0.28099 0.29796 Eigenvalues --- 0.30607 0.32505 0.32780 0.32938 0.32985 Eigenvalues --- 0.33110 0.33333 0.33367 0.33423 0.33574 Eigenvalues --- 0.33594 0.33673 0.33819 0.33929 0.33979 Eigenvalues --- 0.34375 0.34485 0.35044 0.35493 0.42038 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 -0.65112 0.58199 0.24798 -0.12222 0.11838 D55 D41 D38 D68 D43 1 -0.09163 -0.07596 -0.07479 -0.07185 0.07032 RFO step: Lambda0=5.690497974D-09 Lambda=-1.08638282D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00430279 RMS(Int)= 0.00000660 Iteration 2 RMS(Cart)= 0.00001184 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07821 0.00001 0.00000 0.00005 0.00005 2.07826 R2 2.90026 -0.00000 0.00000 0.00000 0.00000 2.90026 R3 2.89307 0.00001 0.00000 0.00001 0.00001 2.89308 R4 2.07366 0.00002 0.00000 0.00006 0.00006 2.07371 R5 2.07555 -0.00000 0.00000 -0.00000 -0.00000 2.07555 R6 2.07408 0.00000 0.00000 -0.00004 -0.00004 2.07404 R7 2.90197 -0.00002 0.00000 -0.00005 -0.00005 2.90192 R8 2.91697 -0.00001 0.00000 -0.00002 -0.00002 2.91695 R9 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 R10 2.07193 -0.00000 0.00000 0.00001 0.00001 2.07194 R11 2.88921 -0.00001 0.00000 0.00001 0.00001 2.88922 R12 2.07086 -0.00001 0.00000 -0.00002 -0.00002 2.07084 R13 2.93579 0.00002 0.00000 0.00006 0.00006 2.93585 R14 2.75165 -0.00000 0.00000 -0.00007 -0.00007 2.75158 R15 2.85676 -0.00000 0.00000 -0.00001 -0.00001 2.85675 R16 4.59510 -0.00001 0.00000 -0.00012 -0.00012 4.59498 R17 2.07223 -0.00000 0.00000 -0.00001 -0.00001 2.07222 R18 2.27693 -0.00002 0.00000 0.00023 0.00023 2.27716 R19 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R20 2.07617 -0.00000 0.00000 0.00003 0.00003 2.07620 R21 2.06510 0.00000 0.00000 -0.00001 -0.00001 2.06509 R22 2.07065 -0.00000 0.00000 0.00001 0.00001 2.07066 R23 2.07240 0.00000 0.00000 0.00001 0.00001 2.07242 R24 2.07035 0.00002 0.00000 0.00006 0.00006 2.07041 R25 2.90811 -0.00002 0.00000 -0.00087 -0.00087 2.90724 R26 2.59376 -0.00002 0.00000 -0.00001 -0.00001 2.59374 R27 2.11752 0.00000 0.00000 0.00001 0.00001 2.11753 R28 2.91640 0.00001 0.00000 -0.00004 -0.00004 2.91636 R29 2.11814 -0.00001 0.00000 -0.00003 -0.00003 2.11810 R30 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 R31 2.07927 0.00000 0.00000 -0.00000 -0.00000 2.07927 R32 2.07519 0.00002 0.00000 0.00000 0.00000 2.07519 A1 1.91686 0.00002 0.00000 0.00012 0.00012 1.91698 A2 1.91185 -0.00000 0.00000 0.00004 0.00004 1.91190 A3 1.87439 -0.00000 0.00000 0.00001 0.00001 1.87440 A4 1.93253 -0.00003 0.00000 -0.00023 -0.00023 1.93230 A5 1.92225 -0.00001 0.00000 -0.00005 -0.00005 1.92220 A6 1.90500 0.00002 0.00000 0.00011 0.00011 1.90511 A7 1.92880 -0.00001 0.00000 0.00007 0.00007 1.92887 A8 1.89753 -0.00000 0.00000 -0.00014 -0.00014 1.89738 A9 1.93303 0.00002 0.00000 -0.00002 -0.00002 1.93302 A10 1.86564 0.00001 0.00000 0.00015 0.00015 1.86579 A11 1.91379 -0.00000 0.00000 0.00006 0.00006 1.91385 A12 1.92386 -0.00002 0.00000 -0.00012 -0.00012 1.92374 A13 1.97453 -0.00001 0.00000 -0.00005 -0.00005 1.97448 A14 1.93030 -0.00000 0.00000 0.00002 0.00002 1.93032 A15 1.89927 0.00001 0.00000 -0.00002 -0.00002 1.89925 A16 1.90173 0.00000 0.00000 0.00002 0.00002 1.90175 A17 1.88462 0.00000 0.00000 0.00001 0.00001 1.88463 A18 1.86997 -0.00000 0.00000 0.00002 0.00002 1.86999 A19 1.95317 0.00001 0.00000 -0.00007 -0.00007 1.95310 A20 1.88919 -0.00001 0.00000 -0.00007 -0.00007 1.88912 A21 1.95602 0.00001 0.00000 0.00012 0.00012 1.95614 A22 1.88498 0.00001 0.00000 0.00002 0.00002 1.88501 A23 1.90369 -0.00002 0.00000 0.00003 0.00003 1.90372 A24 1.87372 0.00000 0.00000 -0.00004 -0.00004 1.87368 A25 2.03430 -0.00002 0.00000 0.00001 0.00001 2.03431 A26 2.02210 -0.00000 0.00000 0.00003 0.00003 2.02213 A27 1.75267 0.00000 0.00000 -0.00012 -0.00012 1.75255 A28 2.03464 0.00001 0.00000 -0.00018 -0.00018 2.03446 A29 1.84414 0.00001 0.00000 0.00027 0.00027 1.84441 A30 1.69968 -0.00001 0.00000 0.00006 0.00006 1.69975 A31 2.02282 0.00002 0.00000 0.00012 0.00012 2.02294 A32 1.96115 -0.00001 0.00000 0.00017 0.00017 1.96132 A33 1.82242 -0.00000 0.00000 -0.00015 -0.00015 1.82226 A34 1.94907 0.00001 0.00000 0.00015 0.00015 1.94922 A35 1.84780 -0.00004 0.00000 -0.00061 -0.00061 1.84720 A36 1.84235 0.00003 0.00000 0.00025 0.00025 1.84260 A37 1.95334 -0.00000 0.00000 0.00006 0.00006 1.95339 A38 1.89603 -0.00001 0.00000 -0.00013 -0.00013 1.89590 A39 1.94204 0.00001 0.00000 0.00003 0.00003 1.94207 A40 1.88627 0.00000 0.00000 0.00005 0.00005 1.88632 A41 1.90239 -0.00000 0.00000 0.00000 0.00000 1.90239 A42 1.88157 0.00000 0.00000 -0.00001 -0.00001 1.88156 A43 1.93518 -0.00000 0.00000 -0.00011 -0.00011 1.93506 A44 1.90705 -0.00000 0.00000 -0.00004 -0.00004 1.90700 A45 1.95233 0.00001 0.00000 0.00006 0.00006 1.95239 A46 1.87547 0.00000 0.00000 -0.00003 -0.00003 1.87544 A47 1.88403 -0.00001 0.00000 0.00004 0.00004 1.88406 A48 1.90801 0.00000 0.00000 0.00009 0.00009 1.90810 A49 1.88945 0.00012 0.00000 0.00196 0.00196 1.89140 A50 1.96845 0.00001 0.00000 0.00004 0.00004 1.96849 A51 1.97475 -0.00003 0.00000 -0.00017 -0.00017 1.97458 A52 1.97587 0.00001 0.00000 -0.00001 -0.00001 1.97586 A53 1.86368 -0.00001 0.00000 -0.00002 -0.00002 1.86366 A54 1.81080 -0.00000 0.00000 0.00002 0.00002 1.81082 A55 1.85803 0.00002 0.00000 0.00015 0.00015 1.85818 A56 1.92286 0.00001 0.00000 -0.00001 -0.00001 1.92285 A57 1.96297 -0.00000 0.00000 0.00000 0.00000 1.96297 A58 1.92188 -0.00000 0.00000 -0.00007 -0.00007 1.92181 A59 1.88895 -0.00000 0.00000 0.00001 0.00001 1.88896 A60 1.87496 0.00000 0.00000 0.00004 0.00004 1.87500 A61 1.88966 0.00000 0.00000 0.00003 0.00003 1.88969 A62 3.05133 -0.00013 0.00000 -0.00159 -0.00159 3.04973 A63 3.02149 0.00010 0.00000 0.00074 0.00074 3.02222 D1 0.96068 0.00000 0.00000 0.00040 0.00040 0.96109 D2 3.00315 0.00001 0.00000 0.00054 0.00054 3.00369 D3 -1.16374 -0.00001 0.00000 0.00029 0.00029 -1.16345 D4 3.07436 -0.00000 0.00000 0.00038 0.00038 3.07474 D5 -1.16636 0.00000 0.00000 0.00052 0.00052 -1.16584 D6 0.94994 -0.00001 0.00000 0.00027 0.00027 0.95021 D7 -1.10019 0.00000 0.00000 0.00034 0.00034 -1.09984 D8 0.94228 0.00000 0.00000 0.00048 0.00048 0.94276 D9 3.05858 -0.00001 0.00000 0.00023 0.00023 3.05881 D10 1.24418 0.00001 0.00000 -0.00005 -0.00005 1.24413 D11 -1.02598 -0.00000 0.00000 -0.00055 -0.00055 -1.02653 D12 -3.01403 -0.00003 0.00000 -0.00084 -0.00084 -3.01487 D13 -0.87245 0.00001 0.00000 -0.00008 -0.00008 -0.87253 D14 3.14057 -0.00001 0.00000 -0.00058 -0.00058 3.13999 D15 1.15252 -0.00003 0.00000 -0.00086 -0.00086 1.15166 D16 -2.99129 0.00002 0.00000 0.00005 0.00005 -2.99124 D17 1.02173 0.00000 0.00000 -0.00045 -0.00045 1.02128 D18 -0.96632 -0.00002 0.00000 -0.00073 -0.00073 -0.96705 D19 -0.96543 -0.00000 0.00000 -0.00037 -0.00037 -0.96580 D20 -3.10431 0.00000 0.00000 -0.00038 -0.00038 -3.10469 D21 1.12926 0.00000 0.00000 -0.00041 -0.00041 1.12885 D22 -3.09864 -0.00001 0.00000 -0.00049 -0.00049 -3.09913 D23 1.04567 -0.00000 0.00000 -0.00050 -0.00050 1.04517 D24 -1.00395 -0.00000 0.00000 -0.00053 -0.00053 -1.00448 D25 1.13525 -0.00000 0.00000 -0.00064 -0.00064 1.13461 D26 -1.00363 0.00000 0.00000 -0.00065 -0.00065 -1.00428 D27 -3.05325 0.00000 0.00000 -0.00068 -0.00068 -3.05392 D28 0.83555 0.00000 0.00000 0.00007 0.00007 0.83562 D29 2.91074 0.00001 0.00000 0.00002 0.00002 2.91076 D30 -1.30942 0.00002 0.00000 -0.00000 -0.00000 -1.30942 D31 2.99025 -0.00001 0.00000 0.00009 0.00009 2.99033 D32 -1.21774 0.00000 0.00000 0.00003 0.00003 -1.21771 D33 0.84528 0.00001 0.00000 0.00001 0.00001 0.84529 D34 -1.26749 -0.00000 0.00000 0.00013 0.00013 -1.26737 D35 0.80770 0.00001 0.00000 0.00007 0.00007 0.80778 D36 2.87073 0.00001 0.00000 0.00005 0.00005 2.87078 D37 -0.74043 -0.00000 0.00000 0.00015 0.00015 -0.74028 D38 3.04789 0.00000 0.00000 0.00042 0.00042 3.04832 D39 1.24054 0.00001 0.00000 0.00041 0.00041 1.24095 D40 -2.81811 -0.00000 0.00000 0.00026 0.00026 -2.81785 D41 0.97021 0.00000 0.00000 0.00053 0.00053 0.97074 D42 -0.83714 0.00001 0.00000 0.00051 0.00051 -0.83663 D43 1.43394 0.00000 0.00000 0.00028 0.00028 1.43422 D44 -1.06091 0.00000 0.00000 0.00055 0.00055 -1.06037 D45 -2.86827 0.00001 0.00000 0.00053 0.00053 -2.86774 D46 -2.87160 0.00000 0.00000 0.00064 0.00064 -2.87096 D47 -0.80763 0.00000 0.00000 0.00051 0.00051 -0.80713 D48 1.30752 0.00001 0.00000 0.00063 0.00063 1.30815 D49 1.23889 0.00000 0.00000 0.00062 0.00062 1.23951 D50 -2.98034 -0.00000 0.00000 0.00049 0.00049 -2.97985 D51 -0.86518 0.00001 0.00000 0.00061 0.00061 -0.86458 D52 -0.79942 0.00000 0.00000 0.00060 0.00060 -0.79882 D53 1.26455 0.00000 0.00000 0.00047 0.00047 1.26501 D54 -2.90348 0.00001 0.00000 0.00058 0.00058 -2.90290 D55 0.77787 0.00001 0.00000 -0.00007 -0.00007 0.77780 D56 3.05381 0.00002 0.00000 0.00044 0.00044 3.05424 D57 -1.23277 0.00003 0.00000 0.00046 0.00046 -1.23230 D58 -3.01515 -0.00000 0.00000 -0.00026 -0.00026 -3.01541 D59 -0.73921 0.00001 0.00000 0.00025 0.00025 -0.73896 D60 1.25741 0.00002 0.00000 0.00027 0.00027 1.25768 D61 -1.15064 0.00000 0.00000 -0.00010 -0.00010 -1.15074 D62 1.12530 0.00001 0.00000 0.00041 0.00041 1.12571 D63 3.12191 0.00002 0.00000 0.00043 0.00043 3.12234 D64 -0.79239 -0.00000 0.00000 0.00091 0.00091 -0.79148 D65 1.28892 -0.00000 0.00000 0.00092 0.00092 1.28984 D66 -2.92557 -0.00001 0.00000 0.00085 0.00085 -2.92473 D67 2.99607 0.00001 0.00000 0.00111 0.00111 2.99717 D68 -1.20581 0.00001 0.00000 0.00111 0.00111 -1.20469 D69 0.86288 0.00001 0.00000 0.00104 0.00104 0.86392 D70 1.04712 -0.00000 0.00000 0.00081 0.00081 1.04793 D71 3.12843 -0.00001 0.00000 0.00082 0.00082 3.12925 D72 -1.08607 -0.00001 0.00000 0.00075 0.00075 -1.08532 D73 2.36514 0.00001 0.00000 -0.00411 -0.00411 2.36103 D74 -1.78419 -0.00002 0.00000 -0.00478 -0.00478 -1.78896 D75 0.32459 -0.00000 0.00000 -0.00444 -0.00444 0.32014 D76 2.24749 -0.00001 0.00000 -0.00306 -0.00306 2.24443 D77 -1.91792 -0.00004 0.00000 -0.00318 -0.00318 -1.92110 D78 0.19799 -0.00002 0.00000 -0.00311 -0.00311 0.19488 D79 1.05644 0.00001 0.00000 0.00004 0.00004 1.05648 D80 -3.11777 0.00001 0.00000 0.00005 0.00005 -3.11772 D81 -1.00857 0.00001 0.00000 0.00004 0.00004 -1.00853 D82 -3.05092 -0.00001 0.00000 -0.00003 -0.00003 -3.05095 D83 -0.94194 -0.00001 0.00000 -0.00003 -0.00003 -0.94197 D84 1.16725 -0.00001 0.00000 -0.00004 -0.00004 1.16722 D85 -1.12472 -0.00000 0.00000 0.00005 0.00005 -1.12467 D86 0.98426 -0.00000 0.00000 0.00005 0.00005 0.98432 D87 3.09346 -0.00001 0.00000 0.00004 0.00004 3.09350 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.018780 0.001800 NO RMS Displacement 0.004304 0.001200 NO Predicted change in Energy=-5.403461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070487 0.061551 0.016035 2 1 0 -0.150014 0.130237 1.110770 3 6 0 1.406861 0.009694 -0.396533 4 1 0 1.921541 -0.812979 0.117910 5 1 0 1.464880 -0.200623 -1.472165 6 6 0 2.108070 1.337940 -0.076798 7 6 0 1.412020 2.559689 -0.713585 8 6 0 -0.097656 2.546037 -0.472214 9 6 0 -0.769728 1.263374 -0.624663 10 1 0 -1.829188 1.325800 -0.348764 11 6 0 -0.852694 3.765818 -0.949052 12 1 0 -0.347118 4.693879 -0.669447 13 1 0 -0.919555 3.730870 -2.045137 14 1 0 -1.870879 3.781949 -0.552501 15 1 0 1.820535 3.466026 -0.252570 16 6 0 1.681186 2.654861 -2.240712 17 1 0 1.421751 3.648973 -2.621624 18 1 0 2.750024 2.498639 -2.430130 19 1 0 1.101254 1.915498 -2.804085 20 1 0 3.154923 1.311425 -0.407062 21 1 0 2.115656 1.481178 1.010202 22 1 0 -0.581483 -0.859125 -0.292899 23 1 0 -0.756526 1.023500 -1.805492 24 8 0 -0.707935 0.496822 -3.250158 25 6 0 -1.927616 0.727459 -3.835889 26 1 0 -1.843097 1.253346 -4.821753 27 6 0 -2.733339 -0.564471 -4.087708 28 1 0 -2.929580 -1.079675 -3.137744 29 1 0 -3.698257 -0.369253 -4.579127 30 1 0 -2.156943 -1.251461 -4.721532 31 1 0 -2.588103 1.400875 -3.230432 32 35 0 -0.166963 3.045500 1.906486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099767 0.000000 3 C 1.534751 2.170335 0.000000 4 H 2.177925 2.483298 1.098334 0.000000 5 H 2.154258 3.064132 1.097536 1.764046 0.000000 6 C 2.526637 2.822730 1.535630 2.167753 2.174378 7 C 2.995140 3.416205 2.569634 3.510824 2.863138 8 C 2.532152 2.888714 2.949972 3.963381 3.314448 9 C 1.530951 2.163279 2.522161 3.479308 2.802681 10 H 2.196460 2.525715 3.493771 4.342825 3.800380 11 C 3.907024 4.237225 4.418069 5.458953 4.623576 12 H 4.690935 4.902535 5.009243 6.007681 5.280516 13 H 4.293396 4.849382 4.687991 5.779028 4.633624 14 H 4.172050 4.366102 4.999781 5.995437 5.275789 15 H 3.903660 4.107219 3.483975 4.296201 3.880492 16 C 3.858305 4.578149 3.236225 4.200807 2.965003 17 H 4.696127 5.364952 4.265630 5.259643 4.017773 18 H 4.458520 5.153399 3.483453 4.259778 3.139316 19 H 3.572558 4.480951 3.085739 4.081116 2.526698 20 H 3.484890 3.823823 2.179525 2.511955 2.505390 21 H 2.789790 2.639776 2.155587 2.469215 3.068242 22 H 1.097362 1.770675 2.172349 2.536932 2.451917 23 H 2.171165 3.109720 2.773664 3.774146 2.558169 24 O 3.356162 4.411730 3.585085 4.469184 2.892891 25 C 4.327780 5.290177 4.843872 5.729004 4.237635 26 H 5.288357 6.270784 5.629518 6.545416 4.927116 27 C 4.931876 5.846398 5.576352 6.278287 4.959687 28 H 4.407168 5.219171 5.244586 5.848400 4.781021 29 H 5.870419 6.724169 6.610592 7.337655 6.028236 30 H 5.340585 6.320807 5.744287 6.344013 4.977976 31 H 4.321079 5.138564 5.091768 6.037336 4.699252 32 Br 3.533704 3.021955 4.122734 4.738007 4.961403 6 7 8 9 10 6 C 0.000000 7 C 1.543585 0.000000 8 C 2.545796 1.528910 0.000000 9 C 2.930433 2.539363 1.456072 0.000000 10 H 3.946658 3.487264 2.121891 1.096574 0.000000 11 C 3.927027 2.576649 1.511728 2.524745 2.695844 12 H 4.200180 2.766095 2.171257 3.456728 3.693687 13 H 4.332088 2.929323 2.133878 2.851093 3.080500 14 H 4.693773 3.506749 2.162925 2.749720 2.464936 15 H 2.154605 1.095841 2.138710 3.420467 4.232057 16 C 2.568858 1.553584 2.510717 3.248819 4.203403 17 H 3.505431 2.197099 2.853949 3.805458 4.596915 18 H 2.701389 2.177271 3.456148 4.144182 5.164961 19 H 2.964009 2.209468 2.696773 2.945457 3.868312 20 H 1.098034 2.165602 3.479623 3.930972 4.984473 21 H 1.096423 2.151681 2.868838 3.323502 4.175251 22 H 3.479581 3.979864 3.444034 2.156503 2.516702 23 H 3.360530 2.873104 2.128346 1.205019 1.834134 24 O 4.325226 3.896643 3.505523 2.735808 3.219084 25 C 5.548892 4.925344 4.239137 3.455413 3.539455 26 H 6.175231 5.401792 4.861697 4.332180 4.473598 27 C 6.568547 6.191049 5.449210 4.380578 4.286061 28 H 6.371198 6.162061 5.317013 4.058375 3.843902 29 H 7.543136 7.045285 6.191121 5.184548 4.925708 30 H 6.816809 6.582249 6.059568 5.003309 5.086335 31 H 5.657155 4.866040 3.888636 3.180476 2.980873 32 Br 3.467701 3.097414 2.431560 3.153731 3.287326 11 12 13 14 15 11 C 0.000000 12 H 1.093199 0.000000 13 H 1.098679 1.774146 0.000000 14 H 1.092801 1.779646 1.770759 0.000000 15 H 2.778690 2.525892 3.285047 3.717029 0.000000 16 C 3.053385 3.277268 2.821329 4.091154 2.151770 17 H 2.825642 2.834030 2.412624 3.891062 2.409339 18 H 4.096207 4.184660 3.890041 5.150254 2.557647 19 H 3.268447 3.791288 2.820505 4.169753 3.071113 20 H 4.730623 4.875873 5.013818 5.602082 2.539048 21 H 4.227216 4.382684 4.858880 4.860869 2.370930 22 H 4.679123 5.570689 4.924702 4.823847 4.947550 23 H 2.874551 3.863922 2.722841 3.228127 3.875403 24 O 4.000298 4.940197 3.457734 4.407022 4.918828 25 C 4.326767 5.315714 3.639156 4.484836 5.864176 26 H 4.721359 5.596148 3.834143 4.961967 6.260638 27 C 5.669162 6.710351 5.090370 5.668588 7.189643 28 H 5.708120 6.789368 5.326850 5.607112 7.179918 29 H 6.194634 7.221568 5.563569 6.065105 7.992842 30 H 6.411378 7.419025 5.789460 6.542008 7.618835 31 H 3.716087 4.735456 3.101267 3.654482 5.706891 32 Br 3.023769 3.063501 4.080619 3.080958 2.964542 16 17 18 19 20 16 C 0.000000 17 H 1.095746 0.000000 18 H 1.096677 1.767554 0.000000 19 H 1.095613 1.772271 1.788390 0.000000 20 H 2.709058 3.656816 2.380384 3.213749 0.000000 21 H 3.483494 4.286140 3.643286 3.970696 1.765652 22 H 4.611046 5.455168 5.190499 4.103193 4.322621 23 H 2.965332 3.507715 3.855139 2.290020 4.163885 24 O 3.374020 3.855732 4.078872 2.341962 4.865023 25 C 4.391231 4.607378 5.195531 3.413225 6.158739 26 H 4.587656 4.608560 5.326103 3.630238 6.668814 27 C 5.767454 6.096498 6.495958 4.743631 7.192897 28 H 6.000882 6.446748 6.750033 5.032892 7.084854 29 H 6.599383 6.796502 7.377216 5.604120 8.197370 30 H 6.012076 6.421131 6.587268 4.931742 7.307459 31 H 4.558383 4.637189 5.508281 3.749395 6.400138 32 Br 4.557137 4.836525 5.254913 5.007470 4.403912 21 22 23 24 25 21 H 0.000000 22 H 3.801269 0.000000 23 H 4.048089 2.421334 0.000000 24 O 5.205025 3.255759 1.538444 0.000000 25 C 6.356157 4.108784 2.362542 1.372550 0.000000 26 H 7.052328 5.154098 3.214233 2.081065 1.120548 27 C 7.327081 4.372400 3.411445 2.435178 1.543272 28 H 7.015541 3.695314 3.304603 2.726479 2.181071 29 H 8.274435 5.322218 4.276283 3.385006 2.211414 30 H 7.653443 4.716863 3.954732 2.705746 2.180156 31 H 6.333622 4.214644 2.351072 2.086319 1.120852 32 Br 2.908742 4.500580 4.267886 5.777490 6.438019 26 27 28 29 30 26 H 0.000000 27 C 2.153093 0.000000 28 H 3.075600 1.098353 0.000000 29 H 2.476552 1.100304 1.781333 0.000000 30 H 2.526381 1.098144 1.770555 1.781634 0.000000 31 H 1.763264 2.149093 2.505658 2.486920 3.073136 32 Br 7.161735 7.453090 7.077667 8.135954 8.145829 31 32 31 H 0.000000 32 Br 5.912245 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256813 0.526521 -1.768313 2 1 0 0.672396 0.259255 -2.292362 3 6 0 -0.185656 1.983943 -1.292584 4 1 0 0.032988 2.653671 -2.135198 5 1 0 -1.168681 2.274767 -0.900579 6 6 0 0.888735 2.150517 -0.208104 7 6 0 0.691623 1.199699 0.991790 8 6 0 0.437218 -0.239615 0.543213 9 6 0 -0.467105 -0.420109 -0.583627 10 1 0 -0.523645 -1.470466 -0.893510 11 6 0 0.356321 -1.269658 1.646748 12 1 0 1.159032 -1.147468 2.378737 13 1 0 -0.602697 -1.149629 2.169217 14 1 0 0.393017 -2.285149 1.244698 15 1 0 1.608385 1.210354 1.592040 16 6 0 -0.471671 1.657110 1.914366 17 1 0 -0.424637 1.147949 2.883491 18 1 0 -0.381509 2.733565 2.103613 19 1 0 -1.451107 1.447838 1.470206 20 1 0 0.911801 3.185795 0.157061 21 1 0 1.870899 1.941085 -0.648144 22 1 0 -1.082543 0.401424 -2.480157 23 1 0 -1.565401 -0.144917 -0.171214 24 8 0 -3.003907 0.298658 0.146204 25 6 0 -3.758837 -0.821967 0.387398 26 1 0 -4.328370 -0.762520 1.350583 27 6 0 -4.791005 -1.108417 -0.723576 28 1 0 -4.280347 -1.269846 -1.682506 29 1 0 -5.406147 -1.994795 -0.507698 30 1 0 -5.460402 -0.246869 -0.848328 31 1 0 -3.144576 -1.752957 0.498078 32 35 0 2.644170 -0.839099 -0.282901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9425769 0.3356736 0.3163129 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1075.2977199546 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000975 -0.000134 -0.000300 Ang= -0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14731968. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 4.42D-15 for 1563 734. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1473 525. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -3040.12961244 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19763496D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262588. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.51D+02 1.51D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.46D+01 1.20D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.96D-01 1.20D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.76D-03 6.53D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.68D-06 2.92D-04. 54 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.79D-09 5.46D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.77D-12 1.25D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.29D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 539 with 99 vectors. Isotropic polarizability for W= 0.000000 206.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007524 0.000005846 0.000002660 2 1 -0.000007066 0.000007102 0.000001331 3 6 -0.000006018 -0.000003838 0.000006489 4 1 -0.000010478 -0.000003226 0.000009867 5 1 -0.000005457 -0.000008649 0.000008441 6 6 -0.000002701 -0.000004625 0.000005813 7 6 0.000003304 -0.000002586 -0.000003225 8 6 0.000002152 0.000004224 -0.000003904 9 6 -0.000001624 0.000003067 -0.000001861 10 1 -0.000001830 0.000010339 -0.000001112 11 6 0.000007524 0.000003153 -0.000010648 12 1 0.000010533 0.000003328 -0.000009398 13 1 0.000009138 0.000002848 -0.000009319 14 1 0.000008080 0.000008643 -0.000009295 15 1 0.000004416 -0.000001859 -0.000001750 16 6 0.000005627 -0.000008935 0.000000060 17 1 0.000009781 -0.000008536 -0.000004450 18 1 0.000005368 -0.000013031 0.000001139 19 1 0.000009401 -0.000008640 0.000004337 20 1 -0.000001798 -0.000008780 0.000004881 21 1 -0.000002624 -0.000000637 0.000004536 22 1 -0.000010666 0.000011878 0.000006965 23 1 -0.000002774 0.000000914 0.000002310 24 8 -0.000001858 -0.000002111 0.000000639 25 6 0.000002124 -0.000003995 -0.000004088 26 1 0.000003026 -0.000002493 -0.000001573 27 6 -0.000003899 -0.000000377 -0.000002400 28 1 -0.000006861 0.000005580 0.000002803 29 1 -0.000001835 0.000003791 -0.000000416 30 1 -0.000005629 -0.000001040 0.000007377 31 1 0.000002317 0.000003588 -0.000002997 32 35 -0.000002148 0.000009056 -0.000003215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013031 RMS 0.000005857 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013698 RMS 0.000002670 Search for a saddle point. Step number 55 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.01800 0.00217 0.00250 0.00278 0.00332 Eigenvalues --- 0.00415 0.00501 0.00615 0.01128 0.01462 Eigenvalues --- 0.01741 0.02071 0.03029 0.03639 0.03932 Eigenvalues --- 0.04009 0.04035 0.04243 0.04387 0.04414 Eigenvalues --- 0.04508 0.04524 0.04583 0.04717 0.04819 Eigenvalues --- 0.04855 0.05107 0.05179 0.05361 0.05625 Eigenvalues --- 0.05676 0.06179 0.06228 0.06407 0.06481 Eigenvalues --- 0.07053 0.07151 0.07257 0.07806 0.07946 Eigenvalues --- 0.08807 0.09458 0.10638 0.10823 0.12136 Eigenvalues --- 0.12285 0.12394 0.12637 0.13035 0.13276 Eigenvalues --- 0.14614 0.14812 0.15197 0.16287 0.16324 Eigenvalues --- 0.17155 0.18168 0.19194 0.20377 0.22535 Eigenvalues --- 0.23524 0.24321 0.25223 0.25852 0.25886 Eigenvalues --- 0.26640 0.27372 0.27602 0.28105 0.29800 Eigenvalues --- 0.30600 0.32499 0.32783 0.32938 0.32983 Eigenvalues --- 0.33110 0.33333 0.33366 0.33422 0.33572 Eigenvalues --- 0.33593 0.33666 0.33818 0.33927 0.33976 Eigenvalues --- 0.34370 0.34486 0.35045 0.35509 0.42017 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 -0.65155 0.58172 0.24817 -0.12219 0.11814 D55 D41 D38 D68 D43 1 -0.09133 -0.07598 -0.07479 -0.07197 0.07005 RFO step: Lambda0=6.255033991D-11 Lambda=-1.66726463D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033932 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07826 -0.00000 0.00000 -0.00001 -0.00001 2.07825 R2 2.90026 0.00000 0.00000 -0.00000 -0.00000 2.90026 R3 2.89308 -0.00000 0.00000 -0.00001 -0.00001 2.89306 R4 2.07371 -0.00001 0.00000 -0.00002 -0.00002 2.07370 R5 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 R6 2.07404 -0.00000 0.00000 0.00000 0.00000 2.07405 R7 2.90192 0.00000 0.00000 0.00001 0.00001 2.90193 R8 2.91695 0.00000 0.00000 0.00001 0.00001 2.91696 R9 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 R10 2.07194 0.00000 0.00000 0.00000 0.00000 2.07194 R11 2.88922 0.00000 0.00000 0.00000 0.00000 2.88923 R12 2.07084 0.00000 0.00000 0.00000 0.00000 2.07084 R13 2.93585 -0.00000 0.00000 -0.00002 -0.00002 2.93583 R14 2.75158 0.00000 0.00000 0.00001 0.00001 2.75159 R15 2.85675 0.00000 0.00000 -0.00000 -0.00000 2.85675 R16 4.59498 0.00000 0.00000 -0.00004 -0.00004 4.59494 R17 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 R18 2.27716 0.00000 0.00000 -0.00005 -0.00005 2.27711 R19 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R20 2.07620 0.00000 0.00000 0.00000 0.00000 2.07621 R21 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R22 2.07066 0.00000 0.00000 -0.00000 -0.00000 2.07066 R23 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 R24 2.07041 -0.00000 0.00000 -0.00002 -0.00002 2.07039 R25 2.90724 0.00000 0.00000 0.00008 0.00008 2.90732 R26 2.59374 0.00000 0.00000 -0.00001 -0.00001 2.59374 R27 2.11753 -0.00000 0.00000 0.00001 0.00001 2.11754 R28 2.91636 0.00000 0.00000 0.00001 0.00001 2.91637 R29 2.11810 0.00000 0.00000 0.00001 0.00001 2.11811 R30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 R31 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 R32 2.07519 -0.00000 0.00000 -0.00001 -0.00001 2.07518 A1 1.91698 -0.00001 0.00000 -0.00003 -0.00003 1.91694 A2 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A3 1.87440 0.00000 0.00000 -0.00000 -0.00000 1.87440 A4 1.93230 0.00001 0.00000 0.00005 0.00005 1.93234 A5 1.92220 0.00000 0.00000 0.00002 0.00002 1.92222 A6 1.90511 -0.00001 0.00000 -0.00004 -0.00004 1.90508 A7 1.92887 0.00000 0.00000 -0.00001 -0.00001 1.92886 A8 1.89738 0.00000 0.00000 0.00003 0.00003 1.89741 A9 1.93302 -0.00001 0.00000 -0.00002 -0.00002 1.93300 A10 1.86579 -0.00000 0.00000 -0.00003 -0.00003 1.86576 A11 1.91385 0.00000 0.00000 -0.00001 -0.00001 1.91385 A12 1.92374 0.00000 0.00000 0.00003 0.00003 1.92377 A13 1.97448 0.00000 0.00000 0.00000 0.00000 1.97448 A14 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A15 1.89925 -0.00000 0.00000 0.00000 0.00000 1.89925 A16 1.90175 -0.00000 0.00000 -0.00001 -0.00001 1.90174 A17 1.88463 -0.00000 0.00000 0.00001 0.00001 1.88464 A18 1.86999 0.00000 0.00000 -0.00000 -0.00000 1.86999 A19 1.95310 -0.00000 0.00000 0.00002 0.00002 1.95312 A20 1.88912 0.00000 0.00000 0.00001 0.00001 1.88913 A21 1.95614 -0.00000 0.00000 -0.00002 -0.00002 1.95611 A22 1.88501 -0.00000 0.00000 -0.00001 -0.00001 1.88499 A23 1.90372 0.00001 0.00000 0.00001 0.00001 1.90373 A24 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87369 A25 2.03431 0.00000 0.00000 0.00001 0.00001 2.03432 A26 2.02213 -0.00000 0.00000 0.00000 0.00000 2.02214 A27 1.75255 -0.00000 0.00000 0.00003 0.00003 1.75257 A28 2.03446 -0.00000 0.00000 -0.00001 -0.00001 2.03445 A29 1.84441 -0.00000 0.00000 -0.00005 -0.00005 1.84436 A30 1.69975 0.00000 0.00000 0.00002 0.00002 1.69976 A31 2.02294 -0.00001 0.00000 -0.00001 -0.00001 2.02293 A32 1.96132 0.00000 0.00000 -0.00003 -0.00003 1.96130 A33 1.82226 0.00000 0.00000 0.00006 0.00006 1.82232 A34 1.94922 -0.00000 0.00000 -0.00003 -0.00003 1.94918 A35 1.84720 0.00001 0.00000 0.00006 0.00006 1.84726 A36 1.84260 -0.00001 0.00000 -0.00004 -0.00004 1.84256 A37 1.95339 -0.00000 0.00000 -0.00000 -0.00000 1.95339 A38 1.89590 0.00000 0.00000 0.00002 0.00002 1.89592 A39 1.94207 -0.00000 0.00000 -0.00002 -0.00002 1.94205 A40 1.88632 -0.00000 0.00000 0.00000 0.00000 1.88632 A41 1.90239 0.00000 0.00000 -0.00001 -0.00001 1.90239 A42 1.88156 0.00000 0.00000 0.00000 0.00000 1.88156 A43 1.93506 0.00000 0.00000 0.00002 0.00002 1.93508 A44 1.90700 0.00000 0.00000 0.00001 0.00001 1.90701 A45 1.95239 -0.00000 0.00000 -0.00000 -0.00000 1.95239 A46 1.87544 -0.00000 0.00000 0.00000 0.00000 1.87544 A47 1.88406 0.00000 0.00000 -0.00001 -0.00001 1.88405 A48 1.90810 -0.00000 0.00000 -0.00002 -0.00002 1.90808 A49 1.89140 0.00000 0.00000 -0.00005 -0.00005 1.89135 A50 1.96849 -0.00000 0.00000 0.00004 0.00004 1.96852 A51 1.97458 0.00000 0.00000 0.00002 0.00002 1.97460 A52 1.97586 -0.00000 0.00000 -0.00002 -0.00002 1.97584 A53 1.86366 -0.00000 0.00000 -0.00000 -0.00000 1.86366 A54 1.81082 -0.00000 0.00000 -0.00002 -0.00002 1.81080 A55 1.85818 -0.00000 0.00000 -0.00002 -0.00002 1.85816 A56 1.92285 -0.00000 0.00000 -0.00001 -0.00001 1.92285 A57 1.96297 0.00000 0.00000 -0.00000 -0.00000 1.96297 A58 1.92181 0.00000 0.00000 0.00001 0.00001 1.92182 A59 1.88896 -0.00000 0.00000 -0.00000 -0.00000 1.88896 A60 1.87500 -0.00000 0.00000 -0.00001 -0.00001 1.87500 A61 1.88969 0.00000 0.00000 0.00001 0.00001 1.88970 A62 3.04973 0.00001 0.00000 0.00014 0.00014 3.04988 A63 3.02222 -0.00001 0.00000 -0.00008 -0.00008 3.02215 D1 0.96109 -0.00000 0.00000 -0.00005 -0.00005 0.96104 D2 3.00369 -0.00000 0.00000 -0.00007 -0.00007 3.00362 D3 -1.16345 0.00000 0.00000 -0.00003 -0.00003 -1.16347 D4 3.07474 0.00000 0.00000 -0.00004 -0.00004 3.07470 D5 -1.16584 0.00000 0.00000 -0.00006 -0.00006 -1.16590 D6 0.95021 0.00000 0.00000 -0.00002 -0.00002 0.95019 D7 -1.09984 -0.00000 0.00000 -0.00004 -0.00004 -1.09988 D8 0.94276 -0.00000 0.00000 -0.00006 -0.00006 0.94271 D9 3.05881 0.00000 0.00000 -0.00001 -0.00001 3.05880 D10 1.24413 -0.00000 0.00000 0.00002 0.00002 1.24415 D11 -1.02653 0.00000 0.00000 0.00010 0.00010 -1.02643 D12 -3.01487 0.00000 0.00000 0.00013 0.00013 -3.01474 D13 -0.87253 -0.00000 0.00000 0.00003 0.00003 -0.87249 D14 3.13999 0.00000 0.00000 0.00011 0.00011 3.14011 D15 1.15166 0.00001 0.00000 0.00014 0.00014 1.15180 D16 -2.99124 -0.00000 0.00000 -0.00000 -0.00000 -2.99124 D17 1.02128 -0.00000 0.00000 0.00008 0.00008 1.02136 D18 -0.96705 0.00000 0.00000 0.00010 0.00010 -0.96695 D19 -0.96580 0.00000 0.00000 0.00003 0.00003 -0.96577 D20 -3.10469 -0.00000 0.00000 0.00004 0.00004 -3.10465 D21 1.12885 -0.00000 0.00000 0.00004 0.00004 1.12889 D22 -3.09913 0.00000 0.00000 0.00005 0.00005 -3.09908 D23 1.04517 0.00000 0.00000 0.00006 0.00006 1.04523 D24 -1.00448 0.00000 0.00000 0.00007 0.00007 -1.00441 D25 1.13461 0.00000 0.00000 0.00007 0.00007 1.13468 D26 -1.00428 -0.00000 0.00000 0.00008 0.00008 -1.00419 D27 -3.05392 0.00000 0.00000 0.00009 0.00009 -3.05383 D28 0.83562 0.00000 0.00000 -0.00002 -0.00002 0.83560 D29 2.91076 -0.00000 0.00000 -0.00002 -0.00002 2.91075 D30 -1.30942 -0.00000 0.00000 -0.00002 -0.00002 -1.30944 D31 2.99033 0.00000 0.00000 -0.00002 -0.00002 2.99031 D32 -1.21771 -0.00000 0.00000 -0.00003 -0.00003 -1.21773 D33 0.84529 -0.00000 0.00000 -0.00003 -0.00003 0.84526 D34 -1.26737 0.00000 0.00000 -0.00003 -0.00003 -1.26739 D35 0.80778 -0.00000 0.00000 -0.00003 -0.00003 0.80775 D36 2.87078 -0.00000 0.00000 -0.00003 -0.00003 2.87074 D37 -0.74028 0.00000 0.00000 0.00003 0.00003 -0.74025 D38 3.04832 -0.00000 0.00000 0.00003 0.00003 3.04835 D39 1.24095 -0.00000 0.00000 -0.00001 -0.00001 1.24094 D40 -2.81785 0.00000 0.00000 0.00002 0.00002 -2.81783 D41 0.97074 -0.00000 0.00000 0.00002 0.00002 0.97076 D42 -0.83663 -0.00000 0.00000 -0.00002 -0.00002 -0.83665 D43 1.43422 -0.00000 0.00000 0.00002 0.00002 1.43424 D44 -1.06037 -0.00000 0.00000 0.00002 0.00002 -1.06035 D45 -2.86774 -0.00000 0.00000 -0.00002 -0.00002 -2.86776 D46 -2.87096 -0.00000 0.00000 -0.00016 -0.00016 -2.87112 D47 -0.80713 -0.00000 0.00000 -0.00014 -0.00014 -0.80727 D48 1.30815 -0.00000 0.00000 -0.00016 -0.00016 1.30799 D49 1.23951 -0.00000 0.00000 -0.00017 -0.00017 1.23933 D50 -2.97985 -0.00000 0.00000 -0.00015 -0.00015 -2.98000 D51 -0.86458 -0.00000 0.00000 -0.00017 -0.00017 -0.86475 D52 -0.79882 -0.00000 0.00000 -0.00016 -0.00016 -0.79898 D53 1.26501 -0.00000 0.00000 -0.00014 -0.00014 1.26487 D54 -2.90290 -0.00000 0.00000 -0.00016 -0.00016 -2.90306 D55 0.77780 -0.00000 0.00000 -0.00006 -0.00006 0.77774 D56 3.05424 -0.00000 0.00000 -0.00014 -0.00014 3.05411 D57 -1.23230 -0.00001 0.00000 -0.00016 -0.00016 -1.23247 D58 -3.01541 -0.00000 0.00000 -0.00005 -0.00005 -3.01545 D59 -0.73896 -0.00000 0.00000 -0.00013 -0.00013 -0.73909 D60 1.25768 -0.00000 0.00000 -0.00015 -0.00015 1.25752 D61 -1.15074 -0.00000 0.00000 -0.00006 -0.00006 -1.15080 D62 1.12571 -0.00000 0.00000 -0.00014 -0.00014 1.12557 D63 3.12234 -0.00000 0.00000 -0.00017 -0.00017 3.12218 D64 -0.79148 0.00000 0.00000 -0.00003 -0.00003 -0.79151 D65 1.28984 0.00000 0.00000 -0.00001 -0.00001 1.28983 D66 -2.92473 0.00000 0.00000 -0.00001 -0.00001 -2.92474 D67 2.99717 -0.00000 0.00000 -0.00004 -0.00004 2.99713 D68 -1.20469 -0.00000 0.00000 -0.00002 -0.00002 -1.20472 D69 0.86392 -0.00000 0.00000 -0.00002 -0.00002 0.86390 D70 1.04793 0.00000 0.00000 0.00001 0.00001 1.04794 D71 3.12925 0.00000 0.00000 0.00003 0.00003 3.12928 D72 -1.08532 0.00000 0.00000 0.00003 0.00003 -1.08529 D73 2.36103 -0.00000 0.00000 -0.00025 -0.00025 2.36078 D74 -1.78896 -0.00000 0.00000 -0.00016 -0.00016 -1.78913 D75 0.32014 -0.00000 0.00000 -0.00022 -0.00022 0.31992 D76 2.24443 -0.00000 0.00000 -0.00054 -0.00054 2.24389 D77 -1.92110 -0.00000 0.00000 -0.00050 -0.00050 -1.92160 D78 0.19488 -0.00000 0.00000 -0.00053 -0.00053 0.19435 D79 1.05648 -0.00000 0.00000 0.00007 0.00007 1.05656 D80 -3.11772 -0.00000 0.00000 0.00006 0.00006 -3.11765 D81 -1.00853 -0.00000 0.00000 0.00008 0.00008 -1.00846 D82 -3.05095 0.00000 0.00000 0.00013 0.00013 -3.05082 D83 -0.94197 0.00000 0.00000 0.00013 0.00013 -0.94184 D84 1.16722 0.00000 0.00000 0.00014 0.00014 1.16736 D85 -1.12467 0.00000 0.00000 0.00010 0.00010 -1.12457 D86 0.98432 -0.00000 0.00000 0.00009 0.00009 0.98441 D87 3.09350 0.00000 0.00000 0.00011 0.00011 3.09361 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001783 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-8.305048D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0998 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5348 -DE/DX = 0.0 ! ! R3 R(1,9) 1.531 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0974 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0983 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0975 -DE/DX = 0.0 ! ! R7 R(3,6) 1.5356 -DE/DX = 0.0 ! ! R8 R(6,7) 1.5436 -DE/DX = 0.0 ! ! R9 R(6,20) 1.098 -DE/DX = 0.0 ! ! R10 R(6,21) 1.0964 -DE/DX = 0.0 ! ! R11 R(7,8) 1.5289 -DE/DX = 0.0 ! ! R12 R(7,15) 1.0958 -DE/DX = 0.0 ! ! R13 R(7,16) 1.5536 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4561 -DE/DX = 0.0 ! ! R15 R(8,11) 1.5117 -DE/DX = 0.0 ! ! R16 R(8,32) 2.4316 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0966 -DE/DX = 0.0 ! ! R18 R(9,23) 1.205 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0932 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0987 -DE/DX = 0.0 ! ! R21 R(11,14) 1.0928 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0957 -DE/DX = 0.0 ! ! R23 R(16,18) 1.0967 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0956 -DE/DX = 0.0 ! ! R25 R(23,24) 1.5384 -DE/DX = 0.0 ! ! R26 R(24,25) 1.3726 -DE/DX = 0.0 ! ! R27 R(25,26) 1.1205 -DE/DX = 0.0 ! ! R28 R(25,27) 1.5433 -DE/DX = 0.0 ! ! R29 R(25,31) 1.1209 -DE/DX = 0.0 ! ! R30 R(27,28) 1.0984 -DE/DX = 0.0 ! ! R31 R(27,29) 1.1003 -DE/DX = 0.0 ! ! R32 R(27,30) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.8346 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5437 -DE/DX = 0.0 ! ! A3 A(2,1,22) 107.3953 -DE/DX = 0.0 ! ! A4 A(3,1,9) 110.7125 -DE/DX = 0.0 ! ! A5 A(3,1,22) 110.1339 -DE/DX = 0.0 ! ! A6 A(9,1,22) 109.1548 -DE/DX = 0.0 ! ! A7 A(1,3,4) 110.5162 -DE/DX = 0.0 ! ! A8 A(1,3,5) 108.7121 -DE/DX = 0.0 ! ! A9 A(1,3,6) 110.7537 -DE/DX = 0.0 ! ! A10 A(4,3,5) 106.9019 -DE/DX = 0.0 ! ! A11 A(4,3,6) 109.6557 -DE/DX = 0.0 ! ! A12 A(5,3,6) 110.2224 -DE/DX = 0.0 ! ! A13 A(3,6,7) 113.1294 -DE/DX = 0.0 ! ! A14 A(3,6,20) 110.5993 -DE/DX = 0.0 ! ! A15 A(3,6,21) 108.819 -DE/DX = 0.0 ! ! A16 A(7,6,20) 108.9621 -DE/DX = 0.0 ! ! A17 A(7,6,21) 107.9815 -DE/DX = 0.0 ! ! A18 A(20,6,21) 107.1426 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.9046 -DE/DX = 0.0 ! ! A20 A(6,7,15) 108.2385 -DE/DX = 0.0 ! ! A21 A(6,7,16) 112.0783 -DE/DX = 0.0 ! ! A22 A(8,7,15) 108.003 -DE/DX = 0.0 ! ! A23 A(8,7,16) 109.075 -DE/DX = 0.0 ! ! A24 A(15,7,16) 107.3542 -DE/DX = 0.0 ! ! A25 A(7,8,9) 116.5575 -DE/DX = 0.0 ! ! A26 A(7,8,11) 115.8597 -DE/DX = 0.0 ! ! A27 A(7,8,32) 100.4134 -DE/DX = 0.0 ! ! A28 A(9,8,11) 116.566 -DE/DX = 0.0 ! ! A29 A(9,8,32) 105.6769 -DE/DX = 0.0 ! ! A30 A(11,8,32) 97.3883 -DE/DX = 0.0 ! ! A31 A(1,9,8) 115.906 -DE/DX = 0.0 ! ! A32 A(1,9,10) 112.3754 -DE/DX = 0.0 ! ! A33 A(1,9,23) 104.408 -DE/DX = 0.0 ! ! A34 A(8,9,10) 111.6819 -DE/DX = 0.0 ! ! A35 A(8,9,23) 105.8366 -DE/DX = 0.0 ! ! A36 A(10,9,23) 105.5731 -DE/DX = 0.0 ! ! A37 A(8,11,12) 111.9213 -DE/DX = 0.0 ! ! A38 A(8,11,13) 108.6272 -DE/DX = 0.0 ! ! A39 A(8,11,14) 111.2723 -DE/DX = 0.0 ! ! A40 A(12,11,13) 108.078 -DE/DX = 0.0 ! ! A41 A(12,11,14) 108.9991 -DE/DX = 0.0 ! ! A42 A(13,11,14) 107.8056 -DE/DX = 0.0 ! ! A43 A(7,16,17) 110.871 -DE/DX = 0.0 ! ! A44 A(7,16,18) 109.2633 -DE/DX = 0.0 ! ! A45 A(7,16,19) 111.8639 -DE/DX = 0.0 ! ! A46 A(17,16,18) 107.4546 -DE/DX = 0.0 ! ! A47 A(17,16,19) 107.9488 -DE/DX = 0.0 ! ! A48 A(18,16,19) 109.3258 -DE/DX = 0.0 ! ! A49 A(23,24,25) 108.3693 -DE/DX = 0.0 ! ! A50 A(24,25,26) 112.7859 -DE/DX = 0.0 ! ! A51 A(24,25,27) 113.1353 -DE/DX = 0.0 ! ! A52 A(24,25,31) 113.2086 -DE/DX = 0.0 ! ! A53 A(26,25,27) 106.78 -DE/DX = 0.0 ! ! A54 A(26,25,31) 103.7526 -DE/DX = 0.0 ! ! A55 A(27,25,31) 106.4661 -DE/DX = 0.0 ! ! A56 A(25,27,28) 110.1713 -DE/DX = 0.0 ! ! A57 A(25,27,29) 112.4699 -DE/DX = 0.0 ! ! A58 A(25,27,30) 110.1117 -DE/DX = 0.0 ! ! A59 A(28,27,29) 108.2293 -DE/DX = 0.0 ! ! A60 A(28,27,30) 107.4296 -DE/DX = 0.0 ! ! A61 A(29,27,30) 108.271 -DE/DX = 0.0 ! ! A62 L(9,23,24,5,-1) 174.7369 -DE/DX = 0.0 ! ! A63 L(9,23,24,5,-2) 173.1607 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 55.0662 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 172.0987 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -66.6606 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) 176.1697 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) -66.7978 -DE/DX = 0.0 ! ! D6 D(9,1,3,6) 54.4429 -DE/DX = 0.0 ! ! D7 D(22,1,3,4) -63.0163 -DE/DX = 0.0 ! ! D8 D(22,1,3,5) 54.0162 -DE/DX = 0.0 ! ! D9 D(22,1,3,6) 175.2569 -DE/DX = 0.0 ! ! D10 D(2,1,9,8) 71.2834 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) -58.8161 -DE/DX = 0.0 ! ! D12 D(2,1,9,23) -172.7395 -DE/DX = 0.0 ! ! D13 D(3,1,9,8) -49.9921 -DE/DX = 0.0 ! ! D14 D(3,1,9,10) 179.9085 -DE/DX = 0.0 ! ! D15 D(3,1,9,23) 65.9851 -DE/DX = 0.0 ! ! D16 D(22,1,9,8) -171.3853 -DE/DX = 0.0 ! ! D17 D(22,1,9,10) 58.5152 -DE/DX = 0.0 ! ! D18 D(22,1,9,23) -55.4082 -DE/DX = 0.0 ! ! D19 D(1,3,6,7) -55.3363 -DE/DX = 0.0 ! ! D20 D(1,3,6,20) -177.8856 -DE/DX = 0.0 ! ! D21 D(1,3,6,21) 64.6783 -DE/DX = 0.0 ! ! D22 D(4,3,6,7) -177.5671 -DE/DX = 0.0 ! ! D23 D(4,3,6,20) 59.8836 -DE/DX = 0.0 ! ! D24 D(4,3,6,21) -57.5525 -DE/DX = 0.0 ! ! D25 D(5,3,6,7) 65.0085 -DE/DX = 0.0 ! ! D26 D(5,3,6,20) -57.5408 -DE/DX = 0.0 ! ! D27 D(5,3,6,21) -174.9769 -DE/DX = 0.0 ! ! D28 D(3,6,7,8) 47.8775 -DE/DX = 0.0 ! ! D29 D(3,6,7,15) 166.7745 -DE/DX = 0.0 ! ! D30 D(3,6,7,16) -75.0243 -DE/DX = 0.0 ! ! D31 D(20,6,7,8) 171.3335 -DE/DX = 0.0 ! ! D32 D(20,6,7,15) -69.7696 -DE/DX = 0.0 ! ! D33 D(20,6,7,16) 48.4316 -DE/DX = 0.0 ! ! D34 D(21,6,7,8) -72.6147 -DE/DX = 0.0 ! ! D35 D(21,6,7,15) 46.2822 -DE/DX = 0.0 ! ! D36 D(21,6,7,16) 164.4834 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) -42.4149 -DE/DX = 0.0 ! ! D38 D(6,7,8,11) 174.6557 -DE/DX = 0.0 ! ! D39 D(6,7,8,32) 71.1011 -DE/DX = 0.0 ! ! D40 D(15,7,8,9) -161.451 -DE/DX = 0.0 ! ! D41 D(15,7,8,11) 55.6196 -DE/DX = 0.0 ! ! D42 D(15,7,8,32) -47.9351 -DE/DX = 0.0 ! ! D43 D(16,7,8,9) 82.1749 -DE/DX = 0.0 ! ! D44 D(16,7,8,11) -60.7545 -DE/DX = 0.0 ! ! D45 D(16,7,8,32) -164.3091 -DE/DX = 0.0 ! ! D46 D(6,7,16,17) -164.4937 -DE/DX = 0.0 ! ! D47 D(6,7,16,18) -46.2449 -DE/DX = 0.0 ! ! D48 D(6,7,16,19) 74.9513 -DE/DX = 0.0 ! ! D49 D(8,7,16,17) 71.0184 -DE/DX = 0.0 ! ! D50 D(8,7,16,18) -170.7328 -DE/DX = 0.0 ! ! D51 D(8,7,16,19) -49.5366 -DE/DX = 0.0 ! ! D52 D(15,7,16,17) -45.7689 -DE/DX = 0.0 ! ! D53 D(15,7,16,18) 72.4799 -DE/DX = 0.0 ! ! D54 D(15,7,16,19) -166.3239 -DE/DX = 0.0 ! ! D55 D(7,8,9,1) 44.5645 -DE/DX = 0.0 ! ! D56 D(7,8,9,10) 174.9953 -DE/DX = 0.0 ! ! D57 D(7,8,9,23) -70.6059 -DE/DX = 0.0 ! ! D58 D(11,8,9,1) -172.77 -DE/DX = 0.0 ! ! D59 D(11,8,9,10) -42.3393 -DE/DX = 0.0 ! ! D60 D(11,8,9,23) 72.0596 -DE/DX = 0.0 ! ! D61 D(32,8,9,1) -65.9325 -DE/DX = 0.0 ! ! D62 D(32,8,9,10) 64.4983 -DE/DX = 0.0 ! ! D63 D(32,8,9,23) 178.8971 -DE/DX = 0.0 ! ! D64 D(7,8,11,12) -45.3485 -DE/DX = 0.0 ! ! D65 D(7,8,11,13) 73.9023 -DE/DX = 0.0 ! ! D66 D(7,8,11,14) -167.5746 -DE/DX = 0.0 ! ! D67 D(9,8,11,12) 171.7253 -DE/DX = 0.0 ! ! D68 D(9,8,11,13) -69.0239 -DE/DX = 0.0 ! ! D69 D(9,8,11,14) 49.4992 -DE/DX = 0.0 ! ! D70 D(32,8,11,12) 60.042 -DE/DX = 0.0 ! ! D71 D(32,8,11,13) 179.2928 -DE/DX = 0.0 ! ! D72 D(32,8,11,14) -62.1841 -DE/DX = 0.0 ! ! D73 D(1,9,24,25) 135.2772 -DE/DX = 0.0 ! ! D74 D(8,9,24,25) -102.5001 -DE/DX = 0.0 ! ! D75 D(10,9,24,25) 18.3428 -DE/DX = 0.0 ! ! D76 D(23,24,25,26) 128.5965 -DE/DX = 0.0 ! ! D77 D(23,24,25,27) -110.0711 -DE/DX = 0.0 ! ! D78 D(23,24,25,31) 11.1659 -DE/DX = 0.0 ! ! D79 D(24,25,27,28) 60.5321 -DE/DX = 0.0 ! ! D80 D(24,25,27,29) -178.6321 -DE/DX = 0.0 ! ! D81 D(24,25,27,30) -57.7848 -DE/DX = 0.0 ! ! D82 D(26,25,27,28) -174.8065 -DE/DX = 0.0 ! ! D83 D(26,25,27,29) -53.9707 -DE/DX = 0.0 ! ! D84 D(26,25,27,30) 66.8766 -DE/DX = 0.0 ! ! D85 D(31,25,27,28) -64.4387 -DE/DX = 0.0 ! ! D86 D(31,25,27,29) 56.3972 -DE/DX = 0.0 ! ! D87 D(31,25,27,30) 177.2445 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070487 0.061551 0.016035 2 1 0 -0.150014 0.130237 1.110770 3 6 0 1.406861 0.009694 -0.396533 4 1 0 1.921541 -0.812979 0.117910 5 1 0 1.464880 -0.200623 -1.472165 6 6 0 2.108070 1.337940 -0.076798 7 6 0 1.412020 2.559689 -0.713585 8 6 0 -0.097656 2.546037 -0.472214 9 6 0 -0.769728 1.263374 -0.624663 10 1 0 -1.829188 1.325800 -0.348764 11 6 0 -0.852694 3.765818 -0.949052 12 1 0 -0.347118 4.693879 -0.669447 13 1 0 -0.919555 3.730870 -2.045137 14 1 0 -1.870879 3.781949 -0.552501 15 1 0 1.820535 3.466026 -0.252570 16 6 0 1.681186 2.654861 -2.240712 17 1 0 1.421751 3.648973 -2.621624 18 1 0 2.750024 2.498639 -2.430130 19 1 0 1.101254 1.915498 -2.804085 20 1 0 3.154923 1.311425 -0.407062 21 1 0 2.115656 1.481178 1.010202 22 1 0 -0.581483 -0.859125 -0.292899 23 1 0 -0.756526 1.023500 -1.805492 24 8 0 -0.707935 0.496822 -3.250158 25 6 0 -1.927616 0.727459 -3.835889 26 1 0 -1.843097 1.253346 -4.821753 27 6 0 -2.733339 -0.564471 -4.087708 28 1 0 -2.929580 -1.079675 -3.137744 29 1 0 -3.698257 -0.369253 -4.579127 30 1 0 -2.156943 -1.251461 -4.721532 31 1 0 -2.588103 1.400875 -3.230432 32 35 0 -0.166963 3.045500 1.906486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099767 0.000000 3 C 1.534751 2.170335 0.000000 4 H 2.177925 2.483298 1.098334 0.000000 5 H 2.154258 3.064132 1.097536 1.764046 0.000000 6 C 2.526637 2.822730 1.535630 2.167753 2.174378 7 C 2.995140 3.416205 2.569634 3.510824 2.863138 8 C 2.532152 2.888714 2.949972 3.963381 3.314448 9 C 1.530951 2.163279 2.522161 3.479308 2.802681 10 H 2.196460 2.525715 3.493771 4.342825 3.800380 11 C 3.907024 4.237225 4.418069 5.458953 4.623576 12 H 4.690935 4.902535 5.009243 6.007681 5.280516 13 H 4.293396 4.849382 4.687991 5.779028 4.633624 14 H 4.172050 4.366102 4.999781 5.995437 5.275789 15 H 3.903660 4.107219 3.483975 4.296201 3.880492 16 C 3.858305 4.578149 3.236225 4.200807 2.965003 17 H 4.696127 5.364952 4.265630 5.259643 4.017773 18 H 4.458520 5.153399 3.483453 4.259778 3.139316 19 H 3.572558 4.480951 3.085739 4.081116 2.526698 20 H 3.484890 3.823823 2.179525 2.511955 2.505390 21 H 2.789790 2.639776 2.155587 2.469215 3.068242 22 H 1.097362 1.770675 2.172349 2.536932 2.451917 23 H 2.171165 3.109720 2.773664 3.774146 2.558169 24 O 3.356162 4.411730 3.585085 4.469184 2.892891 25 C 4.327780 5.290177 4.843872 5.729004 4.237635 26 H 5.288357 6.270784 5.629518 6.545416 4.927116 27 C 4.931876 5.846398 5.576352 6.278287 4.959687 28 H 4.407168 5.219171 5.244586 5.848400 4.781021 29 H 5.870419 6.724169 6.610592 7.337655 6.028236 30 H 5.340585 6.320807 5.744287 6.344013 4.977976 31 H 4.321079 5.138564 5.091768 6.037336 4.699252 32 Br 3.533704 3.021955 4.122734 4.738007 4.961403 6 7 8 9 10 6 C 0.000000 7 C 1.543585 0.000000 8 C 2.545796 1.528910 0.000000 9 C 2.930433 2.539363 1.456072 0.000000 10 H 3.946658 3.487264 2.121891 1.096574 0.000000 11 C 3.927027 2.576649 1.511728 2.524745 2.695844 12 H 4.200180 2.766095 2.171257 3.456728 3.693687 13 H 4.332088 2.929323 2.133878 2.851093 3.080500 14 H 4.693773 3.506749 2.162925 2.749720 2.464936 15 H 2.154605 1.095841 2.138710 3.420467 4.232057 16 C 2.568858 1.553584 2.510717 3.248819 4.203403 17 H 3.505431 2.197099 2.853949 3.805458 4.596915 18 H 2.701389 2.177271 3.456148 4.144182 5.164961 19 H 2.964009 2.209468 2.696773 2.945457 3.868312 20 H 1.098034 2.165602 3.479623 3.930972 4.984473 21 H 1.096423 2.151681 2.868838 3.323502 4.175251 22 H 3.479581 3.979864 3.444034 2.156503 2.516702 23 H 3.360530 2.873104 2.128346 1.205019 1.834134 24 O 4.325226 3.896643 3.505523 2.735808 3.219084 25 C 5.548892 4.925344 4.239137 3.455413 3.539455 26 H 6.175231 5.401792 4.861697 4.332180 4.473598 27 C 6.568547 6.191049 5.449210 4.380578 4.286061 28 H 6.371198 6.162061 5.317013 4.058375 3.843902 29 H 7.543136 7.045285 6.191121 5.184548 4.925708 30 H 6.816809 6.582249 6.059568 5.003309 5.086335 31 H 5.657155 4.866040 3.888636 3.180476 2.980873 32 Br 3.467701 3.097414 2.431560 3.153731 3.287326 11 12 13 14 15 11 C 0.000000 12 H 1.093199 0.000000 13 H 1.098679 1.774146 0.000000 14 H 1.092801 1.779646 1.770759 0.000000 15 H 2.778690 2.525892 3.285047 3.717029 0.000000 16 C 3.053385 3.277268 2.821329 4.091154 2.151770 17 H 2.825642 2.834030 2.412624 3.891062 2.409339 18 H 4.096207 4.184660 3.890041 5.150254 2.557647 19 H 3.268447 3.791288 2.820505 4.169753 3.071113 20 H 4.730623 4.875873 5.013818 5.602082 2.539048 21 H 4.227216 4.382684 4.858880 4.860869 2.370930 22 H 4.679123 5.570689 4.924702 4.823847 4.947550 23 H 2.874551 3.863922 2.722841 3.228127 3.875403 24 O 4.000298 4.940197 3.457734 4.407022 4.918828 25 C 4.326767 5.315714 3.639156 4.484836 5.864176 26 H 4.721359 5.596148 3.834143 4.961967 6.260638 27 C 5.669162 6.710351 5.090370 5.668588 7.189643 28 H 5.708120 6.789368 5.326850 5.607112 7.179918 29 H 6.194634 7.221568 5.563569 6.065105 7.992842 30 H 6.411378 7.419025 5.789460 6.542008 7.618835 31 H 3.716087 4.735456 3.101267 3.654482 5.706891 32 Br 3.023769 3.063501 4.080619 3.080958 2.964542 16 17 18 19 20 16 C 0.000000 17 H 1.095746 0.000000 18 H 1.096677 1.767554 0.000000 19 H 1.095613 1.772271 1.788390 0.000000 20 H 2.709058 3.656816 2.380384 3.213749 0.000000 21 H 3.483494 4.286140 3.643286 3.970696 1.765652 22 H 4.611046 5.455168 5.190499 4.103193 4.322621 23 H 2.965332 3.507715 3.855139 2.290020 4.163885 24 O 3.374020 3.855732 4.078872 2.341962 4.865023 25 C 4.391231 4.607378 5.195531 3.413225 6.158739 26 H 4.587656 4.608560 5.326103 3.630238 6.668814 27 C 5.767454 6.096498 6.495958 4.743631 7.192897 28 H 6.000882 6.446748 6.750033 5.032892 7.084854 29 H 6.599383 6.796502 7.377216 5.604120 8.197370 30 H 6.012076 6.421131 6.587268 4.931742 7.307459 31 H 4.558383 4.637189 5.508281 3.749395 6.400138 32 Br 4.557137 4.836525 5.254913 5.007470 4.403912 21 22 23 24 25 21 H 0.000000 22 H 3.801269 0.000000 23 H 4.048089 2.421334 0.000000 24 O 5.205025 3.255759 1.538444 0.000000 25 C 6.356157 4.108784 2.362542 1.372550 0.000000 26 H 7.052328 5.154098 3.214233 2.081065 1.120548 27 C 7.327081 4.372400 3.411445 2.435178 1.543272 28 H 7.015541 3.695314 3.304603 2.726479 2.181071 29 H 8.274435 5.322218 4.276283 3.385006 2.211414 30 H 7.653443 4.716863 3.954732 2.705746 2.180156 31 H 6.333622 4.214644 2.351072 2.086319 1.120852 32 Br 2.908742 4.500580 4.267886 5.777490 6.438019 26 27 28 29 30 26 H 0.000000 27 C 2.153093 0.000000 28 H 3.075600 1.098353 0.000000 29 H 2.476552 1.100304 1.781333 0.000000 30 H 2.526381 1.098144 1.770555 1.781634 0.000000 31 H 1.763264 2.149093 2.505658 2.486920 3.073136 32 Br 7.161735 7.453090 7.077667 8.135954 8.145829 31 32 31 H 0.000000 32 Br 5.912245 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256813 0.526521 -1.768313 2 1 0 0.672396 0.259255 -2.292362 3 6 0 -0.185656 1.983943 -1.292584 4 1 0 0.032988 2.653671 -2.135198 5 1 0 -1.168681 2.274767 -0.900579 6 6 0 0.888735 2.150517 -0.208104 7 6 0 0.691623 1.199699 0.991790 8 6 0 0.437218 -0.239615 0.543213 9 6 0 -0.467105 -0.420109 -0.583627 10 1 0 -0.523645 -1.470466 -0.893510 11 6 0 0.356321 -1.269658 1.646748 12 1 0 1.159032 -1.147468 2.378737 13 1 0 -0.602697 -1.149629 2.169217 14 1 0 0.393017 -2.285149 1.244698 15 1 0 1.608385 1.210354 1.592040 16 6 0 -0.471671 1.657110 1.914366 17 1 0 -0.424637 1.147949 2.883491 18 1 0 -0.381509 2.733565 2.103613 19 1 0 -1.451107 1.447838 1.470206 20 1 0 0.911801 3.185795 0.157061 21 1 0 1.870899 1.941085 -0.648144 22 1 0 -1.082543 0.401424 -2.480157 23 1 0 -1.565401 -0.144917 -0.171214 24 8 0 -3.003907 0.298658 0.146204 25 6 0 -3.758837 -0.821967 0.387398 26 1 0 -4.328370 -0.762520 1.350583 27 6 0 -4.791005 -1.108417 -0.723576 28 1 0 -4.280347 -1.269846 -1.682506 29 1 0 -5.406147 -1.994795 -0.507698 30 1 0 -5.460402 -0.246869 -0.848328 31 1 0 -3.144576 -1.752957 0.498078 32 35 0 2.644170 -0.839099 -0.282901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9425769 0.3356736 0.3163129 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83094 -61.79253 -56.31160 -56.30969 -56.30966 Alpha occ. eigenvalues -- -19.01909 -10.23466 -10.18205 -10.17880 -10.17331 Alpha occ. eigenvalues -- -10.16366 -10.16255 -10.16121 -10.15937 -10.14573 Alpha occ. eigenvalues -- -10.14387 -8.50192 -6.45086 -6.44532 -6.44519 Alpha occ. eigenvalues -- -2.56727 -2.56581 -2.56571 -2.56130 -2.56130 Alpha occ. eigenvalues -- -0.88148 -0.83187 -0.75736 -0.74269 -0.68860 Alpha occ. eigenvalues -- -0.68175 -0.67293 -0.64688 -0.58648 -0.57102 Alpha occ. eigenvalues -- -0.54748 -0.49108 -0.46546 -0.43947 -0.43284 Alpha occ. eigenvalues -- -0.41698 -0.41410 -0.40279 -0.39457 -0.38528 Alpha occ. eigenvalues -- -0.37369 -0.36793 -0.36681 -0.34438 -0.34090 Alpha occ. eigenvalues -- -0.33863 -0.33105 -0.31535 -0.30674 -0.29028 Alpha occ. eigenvalues -- -0.28750 -0.28588 -0.24904 -0.23154 -0.22843 Alpha occ. eigenvalues -- -0.16559 -0.15768 Alpha virt. eigenvalues -- -0.02831 0.09351 0.12262 0.12530 0.13749 Alpha virt. eigenvalues -- 0.14828 0.15618 0.16321 0.16482 0.17482 Alpha virt. eigenvalues -- 0.17598 0.18307 0.19034 0.19272 0.19589 Alpha virt. eigenvalues -- 0.20380 0.20891 0.21381 0.22222 0.22793 Alpha virt. eigenvalues -- 0.23879 0.24843 0.26276 0.26634 0.27748 Alpha virt. eigenvalues -- 0.27799 0.29184 0.30377 0.30787 0.32669 Alpha virt. eigenvalues -- 0.33685 0.35477 0.45656 0.47649 0.48309 Alpha virt. eigenvalues -- 0.50225 0.51046 0.51678 0.53612 0.54195 Alpha virt. eigenvalues -- 0.54547 0.55132 0.56583 0.57648 0.57816 Alpha virt. eigenvalues -- 0.58729 0.60122 0.61932 0.62616 0.64725 Alpha virt. eigenvalues -- 0.65145 0.66415 0.66749 0.68588 0.69186 Alpha virt. eigenvalues -- 0.70099 0.72059 0.72817 0.74546 0.78802 Alpha virt. eigenvalues -- 0.79954 0.81070 0.83874 0.84734 0.86417 Alpha virt. eigenvalues -- 0.86937 0.87448 0.88175 0.88697 0.89735 Alpha virt. eigenvalues -- 0.90762 0.91178 0.91363 0.92774 0.92814 Alpha virt. eigenvalues -- 0.93211 0.94099 0.95332 0.96345 0.96743 Alpha virt. eigenvalues -- 0.97962 0.99838 1.00320 1.01201 1.02263 Alpha virt. eigenvalues -- 1.03158 1.03962 1.06084 1.08077 1.13196 Alpha virt. eigenvalues -- 1.16003 1.19502 1.24774 1.25450 1.32010 Alpha virt. eigenvalues -- 1.37658 1.39964 1.41394 1.42879 1.45977 Alpha virt. eigenvalues -- 1.50524 1.53191 1.54026 1.55770 1.57479 Alpha virt. eigenvalues -- 1.63152 1.65319 1.67508 1.69985 1.70172 Alpha virt. eigenvalues -- 1.75436 1.77859 1.79109 1.82724 1.85224 Alpha virt. eigenvalues -- 1.87521 1.88752 1.90689 1.92011 1.94065 Alpha virt. eigenvalues -- 1.95966 1.97142 1.98769 1.99936 2.00657 Alpha virt. eigenvalues -- 2.03044 2.04699 2.06721 2.10383 2.14459 Alpha virt. eigenvalues -- 2.16993 2.19047 2.19481 2.20449 2.22780 Alpha virt. eigenvalues -- 2.24037 2.24958 2.28988 2.31093 2.32156 Alpha virt. eigenvalues -- 2.34417 2.35920 2.37386 2.38168 2.41900 Alpha virt. eigenvalues -- 2.44104 2.47556 2.48461 2.51337 2.53780 Alpha virt. eigenvalues -- 2.57571 2.62384 2.66486 2.72439 2.72668 Alpha virt. eigenvalues -- 2.75199 2.76081 2.85497 2.86718 2.93981 Alpha virt. eigenvalues -- 3.97406 4.15360 4.20495 4.24878 4.27625 Alpha virt. eigenvalues -- 4.40906 4.43635 4.46108 4.58022 4.67801 Alpha virt. eigenvalues -- 4.69299 8.73304 73.85044 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.008826 0.364357 0.382547 -0.033271 -0.039424 -0.045471 2 H 0.364357 0.619104 -0.038612 -0.004067 0.005669 -0.004538 3 C 0.382547 -0.038612 5.012520 0.362979 0.369757 0.379468 4 H -0.033271 -0.004067 0.362979 0.624431 -0.037157 -0.032919 5 H -0.039424 0.005669 0.369757 -0.037157 0.599802 -0.040025 6 C -0.045471 -0.004538 0.379468 -0.032919 -0.040025 5.049182 7 C -0.015413 -0.000773 -0.038951 0.004742 -0.004440 0.383699 8 C -0.029381 -0.008514 -0.018749 0.000321 -0.000563 -0.033658 9 C 0.362032 -0.040374 -0.039007 0.004719 -0.003253 -0.017339 10 H -0.036610 -0.002929 0.004548 -0.000168 0.000075 0.000130 11 C 0.004801 0.000043 0.000217 0.000007 -0.000046 0.004673 12 H -0.000179 0.000007 0.000009 -0.000000 0.000001 0.000034 13 H 0.000004 -0.000018 0.000002 -0.000000 -0.000016 -0.000044 14 H -0.000037 0.000017 0.000003 -0.000000 0.000001 -0.000133 15 H 0.000023 -0.000015 0.004899 -0.000158 0.000019 -0.039958 16 C 0.000254 0.000024 -0.003134 -0.000041 0.003463 -0.047525 17 H -0.000014 0.000001 -0.000004 0.000002 -0.000062 0.004620 18 H -0.000006 0.000002 -0.000320 -0.000044 0.000362 -0.006251 19 H -0.000275 -0.000044 0.001984 -0.000032 -0.000202 -0.002823 20 H 0.005040 -0.000029 -0.034052 -0.002609 -0.003979 0.360126 21 H -0.003947 0.003822 -0.037843 -0.004509 0.005352 0.364341 22 H 0.356709 -0.039349 -0.033272 -0.002073 -0.004350 0.005118 23 H -0.027048 0.003469 -0.003210 0.000039 0.001494 -0.000350 24 O 0.001410 -0.000031 -0.002365 0.000005 0.006107 0.000024 25 C -0.000064 -0.000007 0.000183 -0.000001 -0.000409 0.000002 26 H -0.000005 0.000000 -0.000004 -0.000000 0.000014 0.000000 27 C 0.000008 -0.000001 0.000003 0.000000 -0.000004 -0.000000 28 H -0.000096 0.000001 -0.000004 -0.000000 0.000006 0.000000 29 H -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000000 30 H 0.000004 0.000000 -0.000002 0.000000 0.000007 -0.000000 31 H 0.000031 0.000009 -0.000021 0.000000 0.000041 -0.000001 32 Br -0.011088 0.016266 -0.000831 -0.000036 -0.000002 -0.014447 7 8 9 10 11 12 1 C -0.015413 -0.029381 0.362032 -0.036610 0.004801 -0.000179 2 H -0.000773 -0.008514 -0.040374 -0.002929 0.000043 0.000007 3 C -0.038951 -0.018749 -0.039007 0.004548 0.000217 0.000009 4 H 0.004742 0.000321 0.004719 -0.000168 0.000007 -0.000000 5 H -0.004440 -0.000563 -0.003253 0.000075 -0.000046 0.000001 6 C 0.383699 -0.033658 -0.017339 0.000130 0.004673 0.000034 7 C 4.962026 0.381717 -0.049351 0.005688 -0.053013 -0.003312 8 C 0.381717 4.861953 0.405981 -0.036867 0.363823 -0.028097 9 C -0.049351 0.405981 5.392552 0.359005 -0.060198 0.005314 10 H 0.005688 -0.036867 0.359005 0.617508 -0.007987 -0.000002 11 C -0.053013 0.363823 -0.060198 -0.007987 5.185458 0.363858 12 H -0.003312 -0.028097 0.005314 -0.000002 0.363858 0.554927 13 H -0.005315 -0.026151 -0.004556 0.000288 0.347469 -0.028414 14 H 0.004595 -0.026373 -0.003595 0.005129 0.366836 -0.027937 15 H 0.367210 -0.038864 0.006139 -0.000204 -0.006790 0.005012 16 C 0.344914 -0.045175 -0.011006 -0.000083 -0.002866 -0.000908 17 H -0.028547 -0.005001 0.000028 -0.000009 0.002859 0.000594 18 H -0.030663 0.004933 0.000232 0.000005 -0.000023 -0.000036 19 H -0.029174 -0.005056 0.006200 0.000027 -0.001836 0.000196 20 H -0.034702 0.004653 0.000171 0.000013 -0.000152 -0.000004 21 H -0.036403 -0.004533 -0.000852 -0.000035 -0.000002 -0.000002 22 H 0.000268 0.005679 -0.034890 -0.001987 -0.000164 0.000002 23 H -0.005036 -0.016683 0.187386 -0.023573 -0.002051 -0.000144 24 O 0.000118 -0.001446 -0.089271 -0.000164 -0.000428 -0.000007 25 C -0.000089 -0.000158 0.003883 -0.000236 -0.000131 0.000002 26 H 0.000004 -0.000013 -0.000860 -0.000011 0.000015 -0.000002 27 C -0.000000 -0.000021 -0.000708 0.000064 -0.000002 -0.000000 28 H 0.000000 0.000011 -0.000038 0.000033 -0.000001 -0.000000 29 H 0.000000 0.000001 0.000037 -0.000006 0.000000 0.000000 30 H 0.000000 0.000000 0.000043 0.000002 0.000000 0.000000 31 H 0.000027 -0.000019 0.012154 0.001425 0.000506 0.000023 32 Br -0.036315 0.124302 -0.036975 -0.001823 -0.040452 0.000424 13 14 15 16 17 18 1 C 0.000004 -0.000037 0.000023 0.000254 -0.000014 -0.000006 2 H -0.000018 0.000017 -0.000015 0.000024 0.000001 0.000002 3 C 0.000002 0.000003 0.004899 -0.003134 -0.000004 -0.000320 4 H -0.000000 -0.000000 -0.000158 -0.000041 0.000002 -0.000044 5 H -0.000016 0.000001 0.000019 0.003463 -0.000062 0.000362 6 C -0.000044 -0.000133 -0.039958 -0.047525 0.004620 -0.006251 7 C -0.005315 0.004595 0.367210 0.344914 -0.028547 -0.030663 8 C -0.026151 -0.026373 -0.038864 -0.045175 -0.005001 0.004933 9 C -0.004556 -0.003595 0.006139 -0.011006 0.000028 0.000232 10 H 0.000288 0.005129 -0.000204 -0.000083 -0.000009 0.000005 11 C 0.347469 0.366836 -0.006790 -0.002866 0.002859 -0.000023 12 H -0.028414 -0.027937 0.005012 -0.000908 0.000594 -0.000036 13 H 0.564916 -0.027783 0.000048 0.002135 0.000729 0.000053 14 H -0.027783 0.548983 -0.000103 0.000081 0.000005 -0.000001 15 H 0.000048 -0.000103 0.621278 -0.043096 -0.005585 -0.001992 16 C 0.002135 0.000081 -0.043096 5.267570 0.367336 0.358268 17 H 0.000729 0.000005 -0.005585 0.367336 0.580765 -0.030778 18 H 0.000053 -0.000001 -0.001992 0.358268 -0.030778 0.582885 19 H 0.001126 -0.000018 0.004514 0.317267 -0.027508 -0.020671 20 H 0.000002 0.000002 -0.001191 -0.007730 0.000047 0.005905 21 H -0.000013 0.000001 -0.005468 0.005562 -0.000181 0.000097 22 H 0.000003 -0.000007 0.000009 0.000045 0.000000 -0.000003 23 H 0.002002 -0.000252 -0.000139 0.003692 0.000047 -0.000055 24 O 0.001477 -0.000034 -0.000013 -0.014062 0.000030 0.000151 25 C 0.000783 -0.000045 0.000000 0.000140 -0.000012 0.000007 26 H 0.000035 -0.000004 -0.000000 0.000276 0.000002 -0.000004 27 C 0.000022 -0.000000 -0.000000 -0.000025 0.000000 0.000000 28 H 0.000000 -0.000000 -0.000000 0.000001 0.000000 -0.000000 29 H -0.000002 0.000000 0.000000 0.000000 -0.000000 -0.000000 30 H -0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 31 H -0.000675 0.000311 0.000001 -0.000164 0.000002 0.000001 32 Br 0.004009 -0.000825 0.001108 0.003222 -0.000006 -0.000062 19 20 21 22 23 24 1 C -0.000275 0.005040 -0.003947 0.356709 -0.027048 0.001410 2 H -0.000044 -0.000029 0.003822 -0.039349 0.003469 -0.000031 3 C 0.001984 -0.034052 -0.037843 -0.033272 -0.003210 -0.002365 4 H -0.000032 -0.002609 -0.004509 -0.002073 0.000039 0.000005 5 H -0.000202 -0.003979 0.005352 -0.004350 0.001494 0.006107 6 C -0.002823 0.360126 0.364341 0.005118 -0.000350 0.000024 7 C -0.029174 -0.034702 -0.036403 0.000268 -0.005036 0.000118 8 C -0.005056 0.004653 -0.004533 0.005679 -0.016683 -0.001446 9 C 0.006200 0.000171 -0.000852 -0.034890 0.187386 -0.089271 10 H 0.000027 0.000013 -0.000035 -0.001987 -0.023573 -0.000164 11 C -0.001836 -0.000152 -0.000002 -0.000164 -0.002051 -0.000428 12 H 0.000196 -0.000004 -0.000002 0.000002 -0.000144 -0.000007 13 H 0.001126 0.000002 -0.000013 0.000003 0.002002 0.001477 14 H -0.000018 0.000002 0.000001 -0.000007 -0.000252 -0.000034 15 H 0.004514 -0.001191 -0.005468 0.000009 -0.000139 -0.000013 16 C 0.317267 -0.007730 0.005562 0.000045 0.003692 -0.014062 17 H -0.027508 0.000047 -0.000181 0.000000 0.000047 0.000030 18 H -0.020671 0.005905 0.000097 -0.000003 -0.000055 0.000151 19 H 0.531146 -0.000008 -0.000102 -0.000087 -0.004146 0.042033 20 H -0.000008 0.622852 -0.035380 -0.000161 -0.000001 0.000001 21 H -0.000102 -0.035380 0.596113 -0.000021 0.000050 -0.000001 22 H -0.000087 -0.000161 -0.000021 0.631772 -0.002593 0.002965 23 H -0.004146 -0.000001 0.000050 -0.002593 0.497391 0.126312 24 O 0.042033 0.000001 -0.000001 0.002965 0.126312 8.472118 25 C 0.000198 0.000000 0.000000 -0.000066 -0.011055 0.306408 26 H -0.001320 0.000000 -0.000000 0.000014 0.004315 -0.048416 27 C 0.000236 0.000000 -0.000000 -0.000051 0.001457 -0.072909 28 H -0.000014 -0.000000 -0.000000 0.000404 0.001010 0.005479 29 H -0.000006 -0.000000 -0.000000 0.000002 -0.000108 0.004229 30 H 0.000006 -0.000000 0.000000 -0.000007 -0.000315 0.005144 31 H 0.000419 -0.000000 0.000000 -0.000081 -0.021944 -0.054483 32 Br -0.000005 0.000277 0.015991 0.000103 0.001395 -0.000027 25 26 27 28 29 30 1 C -0.000064 -0.000005 0.000008 -0.000096 -0.000001 0.000004 2 H -0.000007 0.000000 -0.000001 0.000001 0.000000 0.000000 3 C 0.000183 -0.000004 0.000003 -0.000004 -0.000000 -0.000002 4 H -0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 5 H -0.000409 0.000014 -0.000004 0.000006 0.000000 0.000007 6 C 0.000002 0.000000 -0.000000 0.000000 -0.000000 -0.000000 7 C -0.000089 0.000004 -0.000000 0.000000 0.000000 0.000000 8 C -0.000158 -0.000013 -0.000021 0.000011 0.000001 0.000000 9 C 0.003883 -0.000860 -0.000708 -0.000038 0.000037 0.000043 10 H -0.000236 -0.000011 0.000064 0.000033 -0.000006 0.000002 11 C -0.000131 0.000015 -0.000002 -0.000001 0.000000 0.000000 12 H 0.000002 -0.000002 -0.000000 -0.000000 0.000000 0.000000 13 H 0.000783 0.000035 0.000022 0.000000 -0.000002 -0.000000 14 H -0.000045 -0.000004 -0.000000 -0.000000 0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 16 C 0.000140 0.000276 -0.000025 0.000001 0.000000 -0.000001 17 H -0.000012 0.000002 0.000000 0.000000 -0.000000 0.000000 18 H 0.000007 -0.000004 0.000000 -0.000000 -0.000000 0.000000 19 H 0.000198 -0.001320 0.000236 -0.000014 -0.000006 0.000006 20 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 21 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 22 H -0.000066 0.000014 -0.000051 0.000404 0.000002 -0.000007 23 H -0.011055 0.004315 0.001457 0.001010 -0.000108 -0.000315 24 O 0.306408 -0.048416 -0.072909 0.005479 0.004229 0.005144 25 C 4.741792 0.339968 0.326261 -0.028173 -0.013780 -0.029785 26 H 0.339968 0.823511 -0.078438 0.008115 0.006114 -0.008555 27 C 0.326261 -0.078438 5.326382 0.354965 0.295179 0.356858 28 H -0.028173 0.008115 0.354965 0.616872 -0.027702 -0.037586 29 H -0.013780 0.006114 0.295179 -0.027702 0.660284 -0.029958 30 H -0.029785 -0.008555 0.356858 -0.037586 -0.029958 0.620343 31 H 0.324508 -0.080248 -0.067871 -0.009171 0.004551 0.008585 32 Br -0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000000 31 32 1 C 0.000031 -0.011088 2 H 0.000009 0.016266 3 C -0.000021 -0.000831 4 H 0.000000 -0.000036 5 H 0.000041 -0.000002 6 C -0.000001 -0.014447 7 C 0.000027 -0.036315 8 C -0.000019 0.124302 9 C 0.012154 -0.036975 10 H 0.001425 -0.001823 11 C 0.000506 -0.040452 12 H 0.000023 0.000424 13 H -0.000675 0.004009 14 H 0.000311 -0.000825 15 H 0.000001 0.001108 16 C -0.000164 0.003222 17 H 0.000002 -0.000006 18 H 0.000001 -0.000062 19 H 0.000419 -0.000005 20 H -0.000000 0.000277 21 H 0.000000 0.015991 22 H -0.000081 0.000103 23 H -0.021944 0.001395 24 O -0.054483 -0.000027 25 C 0.324508 -0.000002 26 H -0.080248 -0.000000 27 C -0.067871 0.000000 28 H -0.009171 -0.000000 29 H 0.004551 0.000000 30 H 0.008585 0.000000 31 H 0.849472 0.000018 32 Br 0.000018 35.535960 Mulliken charges: 1 1 C -0.243719 2 H 0.126510 3 C -0.268735 4 H 0.119840 5 H 0.141762 6 C -0.265935 7 C -0.083511 8 C 0.171950 9 C -0.353599 10 H 0.118756 11 C -0.464422 12 H 0.158639 13 H 0.167884 14 H 0.161184 15 H 0.133317 16 C -0.498432 17 H 0.140642 18 H 0.138007 19 H 0.187973 20 H 0.120909 21 H 0.137965 22 H 0.116070 23 H 0.288645 24 O -0.690351 25 C 0.039876 26 H 0.035499 27 C -0.441402 28 H 0.115886 29 H 0.101164 30 H 0.115214 31 H 0.032591 32 Br -0.560178 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001139 3 C -0.007133 6 C -0.007061 7 C 0.049806 8 C 0.171950 9 C 0.053802 11 C 0.023284 16 C -0.031809 24 O -0.690351 25 C 0.107966 27 C -0.109138 32 Br -0.560178 APT charges: 1 1 C 0.273714 2 H -0.060795 3 C 0.138055 4 H -0.086490 5 H -0.032843 6 C 0.124708 7 C 0.005454 8 C 1.442896 9 C -0.865494 10 H 0.019376 11 C -0.040428 12 H -0.016271 13 H -0.016741 14 H -0.006186 15 H -0.075863 16 C 0.030537 17 H -0.040417 18 H -0.054931 19 H 0.089984 20 H -0.083497 21 H -0.030828 22 H -0.077371 23 H 0.869417 24 O -1.628055 25 C 1.087275 26 H -0.328127 27 C 0.052441 28 H -0.063621 29 H -0.120673 30 H -0.065133 31 H -0.207778 32 Br -1.232314 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135548 3 C 0.018722 6 C 0.010383 7 C -0.070409 8 C 1.442896 9 C 0.023298 11 C -0.079627 16 C 0.025173 24 O -1.628055 25 C 0.551370 27 C -0.196985 32 Br -1.232314 Electronic spatial extent (au): = 3807.7143 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7658 Y= 1.3275 Z= 1.4752 Tot= 3.4042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -145.6127 YY= -96.1957 ZZ= -93.5784 XY= 7.4588 XZ= 3.5519 YZ= -1.2504 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8171 YY= 15.5999 ZZ= 18.2172 XY= 7.4588 XZ= 3.5519 YZ= -1.2504 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 143.4863 YYY= -18.3327 ZZZ= -3.6215 XYY= 26.4634 XXY= 11.1718 XXZ= 2.9127 XZZ= 30.8075 YZZ= -7.5352 YYZ= -0.8107 XYZ= -0.1736 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3694.3734 YYYY= -976.6454 ZZZZ= -777.7175 XXXY= -67.8754 XXXZ= -25.8392 YYYX= -74.2756 YYYZ= 9.4142 ZZZX= -16.4453 ZZZY= 1.8909 XXYY= -722.9810 XXZZ= -670.1411 YYZZ= -295.9386 XXYZ= -9.5732 YYXZ= -5.6332 ZZXY= -25.8615 N-N= 1.075297719955D+03 E-N=-9.391001885287D+03 KE= 3.019778203255D+03 Exact polarizability: 286.719 -6.661 166.915 -8.164 1.752 164.718 Approx polarizability: 324.359 -20.359 183.535 -11.761 3.397 179.059 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -288.8397 -9.4783 -0.0044 -0.0040 0.0112 10.4330 Low frequencies --- 15.7460 31.3272 52.7027 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1022.8328753 58.6561244 75.0406115 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 -- -288.8389 27.6841 51.6725 Red. masses -- 4.4826 3.5057 2.0099 Frc consts -- 0.2203 0.0016 0.0032 IR Inten -- 2234.6379 1.7416 5.3708 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.00 -0.05 -0.06 -0.12 0.03 0.00 -0.03 -0.00 2 1 0.09 0.08 -0.10 -0.06 -0.10 0.01 0.01 -0.02 0.01 3 6 0.01 -0.02 0.01 -0.11 -0.11 -0.01 -0.02 -0.03 0.01 4 1 -0.05 0.03 0.03 -0.17 -0.12 -0.03 -0.02 -0.02 0.01 5 1 0.00 -0.10 0.04 -0.11 -0.15 0.01 -0.03 -0.05 -0.00 6 6 0.02 0.01 -0.01 -0.09 -0.03 -0.05 -0.04 -0.02 0.02 7 6 0.09 -0.00 -0.01 -0.01 -0.01 -0.02 -0.03 -0.04 0.01 8 6 0.33 -0.05 -0.05 0.03 -0.03 0.03 -0.01 -0.03 -0.00 9 6 0.15 -0.06 -0.07 0.01 -0.10 0.06 -0.00 -0.04 -0.01 10 1 0.35 -0.05 -0.15 0.03 -0.11 0.09 0.00 -0.04 -0.02 11 6 0.09 -0.01 -0.01 0.09 -0.01 0.06 0.01 -0.05 -0.02 12 1 -0.01 -0.04 0.11 0.08 0.06 0.06 0.01 -0.05 -0.02 13 1 0.02 0.09 -0.17 0.08 -0.05 0.05 0.01 -0.08 -0.02 14 1 0.08 -0.03 0.03 0.15 -0.01 0.08 0.03 -0.05 -0.03 15 1 0.06 0.12 0.03 0.02 0.04 -0.05 -0.03 -0.03 0.01 16 6 0.01 -0.09 -0.06 0.01 -0.03 0.02 -0.04 -0.06 0.01 17 1 0.05 -0.03 -0.03 0.07 -0.01 0.03 -0.06 -0.09 -0.01 18 1 -0.09 -0.07 -0.11 -0.01 -0.02 -0.00 -0.02 -0.06 0.05 19 1 0.03 -0.22 -0.06 0.00 -0.06 0.06 -0.03 -0.03 -0.02 20 1 -0.01 0.01 0.01 -0.12 -0.02 -0.08 -0.06 -0.03 0.03 21 1 0.03 0.07 -0.03 -0.09 -0.00 -0.07 -0.03 0.00 0.03 22 1 0.07 -0.04 -0.01 -0.07 -0.18 0.05 0.01 -0.03 -0.02 23 1 0.53 -0.23 -0.10 0.02 -0.11 0.08 -0.01 -0.03 -0.02 24 8 -0.19 0.07 0.07 0.05 -0.05 0.12 0.01 0.07 -0.05 25 6 -0.05 0.04 0.02 -0.10 0.02 -0.05 -0.09 0.17 0.10 26 1 -0.12 -0.13 0.03 -0.16 -0.01 -0.08 -0.25 0.45 -0.02 27 6 -0.04 -0.03 -0.00 -0.06 0.25 -0.15 0.08 -0.06 -0.01 28 1 -0.01 0.03 -0.00 -0.01 0.27 -0.13 0.24 -0.34 0.12 29 1 -0.00 -0.07 -0.04 -0.19 0.31 -0.27 -0.01 0.04 0.12 30 1 -0.08 -0.05 0.00 0.06 0.35 -0.11 0.16 -0.05 -0.34 31 1 -0.02 0.02 -0.02 -0.22 -0.07 -0.10 -0.16 0.16 0.44 32 35 -0.08 0.03 0.03 0.04 0.04 -0.01 0.02 0.02 -0.01 4 5 6 A A A Frequencies -- 56.7509 105.5606 110.4012 Red. masses -- 3.4583 5.0418 3.7910 Frc consts -- 0.0066 0.0331 0.0272 IR Inten -- 2.1064 15.1941 8.0479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.05 -0.01 0.02 -0.12 0.04 -0.14 0.04 2 1 -0.09 -0.01 0.02 0.01 0.06 -0.11 0.06 -0.18 0.10 3 6 -0.03 0.02 0.03 -0.08 0.00 -0.07 0.03 -0.12 -0.01 4 1 -0.07 0.00 0.01 -0.09 0.04 -0.04 0.07 -0.16 -0.03 5 1 -0.01 0.03 0.07 -0.09 -0.05 -0.06 0.00 -0.11 -0.08 6 6 0.02 0.02 -0.02 -0.09 -0.01 -0.05 -0.03 -0.05 0.04 7 6 0.05 0.04 0.01 -0.07 -0.04 -0.07 -0.03 -0.04 0.06 8 6 0.02 0.04 0.04 -0.04 -0.04 -0.11 -0.01 -0.05 0.07 9 6 -0.03 0.03 0.08 -0.01 -0.01 -0.14 -0.02 -0.07 0.09 10 1 -0.05 0.03 0.10 -0.04 -0.00 -0.16 -0.09 -0.08 0.15 11 6 0.03 0.07 0.07 -0.12 -0.06 -0.14 0.06 -0.04 0.09 12 1 0.05 0.07 0.04 -0.13 -0.11 -0.11 0.08 -0.00 0.06 13 1 0.04 0.10 0.10 -0.12 -0.05 -0.16 0.07 -0.08 0.11 14 1 -0.01 0.06 0.09 -0.13 -0.05 -0.17 0.09 -0.04 0.09 15 1 0.08 0.04 -0.03 -0.06 -0.04 -0.09 -0.03 -0.01 0.06 16 6 0.10 0.08 0.04 -0.05 -0.08 -0.04 -0.04 -0.04 0.04 17 1 0.14 0.11 0.06 -0.01 -0.09 -0.05 -0.10 -0.09 0.02 18 1 0.10 0.08 0.00 -0.06 -0.08 -0.02 -0.00 -0.05 0.10 19 1 0.07 0.06 0.10 -0.06 -0.09 -0.01 -0.03 0.03 -0.01 20 1 0.05 0.03 -0.04 -0.12 -0.02 -0.03 -0.10 -0.04 0.01 21 1 -0.01 -0.00 -0.06 -0.08 0.03 -0.06 -0.00 -0.01 0.09 22 1 -0.09 0.01 0.09 0.00 0.00 -0.14 0.07 -0.16 0.02 23 1 -0.01 0.04 0.10 0.01 0.03 -0.08 -0.01 0.08 0.04 24 8 -0.01 0.02 0.11 0.13 0.07 0.23 0.03 0.17 -0.13 25 6 0.01 -0.03 -0.03 0.19 0.00 0.08 0.20 0.06 -0.09 26 1 -0.17 -0.05 -0.13 0.18 -0.14 0.09 0.34 -0.09 -0.00 27 6 0.24 -0.10 -0.21 0.22 0.10 0.03 0.07 0.02 0.04 28 1 0.42 -0.09 -0.12 0.24 0.26 0.02 -0.05 0.22 -0.06 29 1 0.25 -0.14 -0.32 0.27 0.03 -0.10 0.25 -0.10 0.04 30 1 0.20 -0.15 -0.35 0.18 0.08 0.14 -0.09 -0.07 0.24 31 1 0.05 0.01 0.10 0.24 0.02 -0.03 0.34 0.14 -0.27 32 35 -0.06 -0.03 -0.03 -0.02 0.01 0.07 -0.06 0.04 -0.04 7 8 9 A A A Frequencies -- 125.8138 146.7030 163.5048 Red. masses -- 3.6194 3.9616 3.9438 Frc consts -- 0.0338 0.0502 0.0621 IR Inten -- 4.1022 1.6616 30.2475 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 0.01 -0.10 -0.04 -0.02 -0.12 0.02 0.03 2 1 0.06 -0.15 0.03 -0.16 -0.12 -0.09 -0.17 -0.03 -0.03 3 6 0.24 -0.02 -0.05 0.07 -0.05 -0.03 -0.02 0.02 0.02 4 1 0.40 -0.10 -0.07 0.10 -0.07 -0.04 -0.01 -0.00 0.00 5 1 0.24 0.14 -0.16 0.11 0.05 0.01 0.01 0.08 0.05 6 6 0.15 -0.07 0.05 0.13 -0.13 -0.07 0.03 -0.05 -0.02 7 6 -0.05 -0.02 0.05 0.10 -0.10 -0.04 -0.02 -0.02 -0.01 8 6 -0.05 -0.02 0.04 -0.04 -0.07 -0.04 -0.01 -0.01 0.01 9 6 -0.01 -0.01 0.02 -0.09 -0.02 -0.00 -0.10 0.03 0.04 10 1 -0.02 -0.01 0.02 -0.18 -0.02 0.00 -0.16 0.03 0.04 11 6 -0.04 -0.03 0.03 -0.09 -0.10 -0.07 0.04 -0.04 -0.02 12 1 -0.02 -0.05 0.01 -0.08 -0.18 -0.07 0.06 -0.03 -0.04 13 1 -0.02 -0.01 0.05 -0.08 -0.07 -0.06 0.06 -0.06 0.01 14 1 -0.06 -0.02 0.02 -0.15 -0.09 -0.11 0.05 -0.03 -0.04 15 1 -0.13 -0.05 0.17 0.15 -0.19 -0.11 -0.06 0.00 0.04 16 6 -0.17 0.04 -0.12 0.24 0.02 0.06 -0.10 -0.02 -0.10 17 1 -0.25 0.13 -0.07 0.24 -0.03 0.03 -0.10 0.06 -0.05 18 1 -0.20 0.06 -0.20 0.40 0.00 0.10 -0.17 0.01 -0.18 19 1 -0.12 -0.03 -0.18 0.18 0.18 0.12 -0.07 -0.10 -0.11 20 1 0.18 -0.06 0.02 0.24 -0.13 -0.09 0.11 -0.05 -0.03 21 1 0.18 -0.15 0.16 0.09 -0.23 -0.11 0.00 -0.13 -0.04 22 1 0.08 0.03 0.00 -0.16 0.03 0.04 -0.18 0.05 0.09 23 1 -0.03 -0.02 0.01 -0.09 0.04 0.03 -0.01 0.09 0.07 24 8 0.01 -0.07 0.16 -0.06 0.00 -0.01 -0.22 0.19 0.09 25 6 -0.05 -0.05 0.07 -0.04 -0.01 -0.01 -0.03 0.04 -0.02 26 1 -0.13 -0.04 0.02 -0.04 -0.02 -0.02 -0.02 -0.20 0.00 27 6 0.03 0.03 -0.03 -0.04 -0.04 -0.01 -0.00 -0.05 -0.03 28 1 0.11 0.01 0.02 -0.03 -0.03 -0.01 0.00 0.30 -0.08 29 1 -0.05 0.07 -0.10 -0.01 -0.06 -0.01 0.28 -0.28 -0.17 30 1 0.10 0.08 -0.07 -0.06 -0.06 -0.01 -0.28 -0.23 0.17 31 1 -0.10 -0.07 0.10 -0.02 0.00 -0.01 0.14 0.13 -0.15 32 35 -0.02 0.04 -0.04 -0.02 0.09 0.04 0.10 -0.02 0.00 10 11 12 A A A Frequencies -- 185.9139 239.2913 265.4446 Red. masses -- 2.8755 1.8746 1.1813 Frc consts -- 0.0586 0.0632 0.0490 IR Inten -- 7.8349 9.2143 5.1098 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.07 -0.06 -0.05 0.01 -0.00 0.01 0.01 0.00 2 1 0.26 -0.10 0.12 -0.10 -0.08 -0.04 0.02 0.05 0.00 3 6 0.06 -0.05 -0.12 0.07 0.04 -0.10 -0.03 -0.01 0.06 4 1 0.15 -0.07 -0.11 0.22 -0.06 -0.13 -0.11 0.04 0.07 5 1 -0.01 -0.07 -0.26 0.07 0.19 -0.22 -0.02 -0.07 0.12 6 6 -0.09 0.07 0.03 -0.01 0.05 -0.01 0.02 -0.02 0.00 7 6 -0.03 0.02 0.01 -0.02 0.02 -0.02 0.00 -0.01 -0.00 8 6 -0.06 0.04 0.01 0.01 0.02 -0.03 -0.01 -0.01 0.01 9 6 -0.01 0.02 -0.03 -0.05 0.04 0.03 0.02 -0.02 -0.02 10 1 -0.04 0.00 0.03 -0.11 0.04 0.03 0.04 -0.02 -0.03 11 6 -0.10 0.04 0.01 0.18 -0.03 -0.05 -0.06 0.02 0.03 12 1 -0.16 0.07 0.07 0.11 0.17 -0.01 -0.33 0.29 0.28 13 1 -0.14 0.01 -0.07 0.12 -0.31 -0.10 -0.26 -0.22 -0.29 14 1 -0.04 0.04 0.01 0.49 -0.00 -0.08 0.36 0.01 0.10 15 1 0.03 0.00 -0.07 -0.01 0.03 -0.03 -0.01 -0.03 0.02 16 6 0.08 -0.02 0.17 -0.01 -0.05 0.02 0.00 0.04 -0.04 17 1 0.16 -0.11 0.11 -0.13 -0.30 -0.11 -0.22 -0.16 -0.14 18 1 0.14 -0.04 0.26 0.13 -0.11 0.30 0.21 -0.02 0.18 19 1 0.03 0.05 0.24 -0.01 0.18 -0.08 0.01 0.31 -0.18 20 1 -0.28 0.07 0.04 -0.08 0.05 0.00 0.07 -0.02 -0.00 21 1 -0.01 0.22 0.12 0.03 0.09 0.06 -0.00 -0.06 -0.03 22 1 0.29 -0.12 -0.19 -0.09 0.04 0.03 0.02 0.00 -0.00 23 1 0.00 0.07 -0.08 -0.07 0.07 0.06 0.03 -0.04 -0.02 24 8 -0.11 0.04 0.09 -0.00 -0.01 0.01 0.00 -0.00 0.01 25 6 -0.06 -0.01 0.02 -0.01 -0.01 0.00 -0.00 0.00 0.01 26 1 -0.09 -0.08 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 27 6 -0.03 -0.03 -0.02 -0.00 0.00 -0.01 0.01 -0.00 0.00 28 1 -0.00 0.09 -0.02 0.00 -0.04 0.01 0.01 0.07 -0.01 29 1 0.07 -0.12 -0.09 -0.05 0.03 0.01 0.06 -0.05 -0.04 30 1 -0.12 -0.10 0.04 0.03 0.03 -0.03 -0.05 -0.04 0.04 31 1 -0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.01 32 35 0.03 -0.01 -0.02 -0.02 -0.01 0.03 0.01 0.00 -0.01 13 14 15 A A A Frequencies -- 276.1875 297.7286 310.0041 Red. masses -- 1.5295 1.2585 1.3947 Frc consts -- 0.0687 0.0657 0.0790 IR Inten -- 7.9082 47.6102 12.9806 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.00 -0.02 0.01 -0.01 0.06 -0.00 -0.00 2 1 0.11 0.03 0.07 -0.04 0.01 -0.04 0.11 0.02 0.08 3 6 -0.04 -0.02 0.03 0.02 0.01 -0.01 -0.02 -0.01 0.02 4 1 -0.10 0.02 0.04 0.04 -0.00 -0.02 -0.07 0.03 0.03 5 1 -0.05 -0.10 0.05 0.02 0.04 -0.02 -0.03 -0.07 0.05 6 6 -0.03 0.01 0.01 0.01 0.00 0.00 -0.00 -0.02 -0.00 7 6 -0.02 0.02 0.02 -0.00 -0.00 -0.01 -0.02 0.01 0.02 8 6 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.04 0.01 0.01 9 6 0.02 -0.01 -0.00 0.02 -0.01 -0.01 -0.01 0.01 -0.01 10 1 0.05 -0.01 -0.01 0.04 -0.01 -0.03 -0.01 0.01 -0.00 11 6 0.05 -0.09 -0.07 0.01 0.02 0.01 0.07 -0.08 -0.07 12 1 0.24 -0.32 -0.24 0.02 0.06 -0.00 -0.06 0.08 0.05 13 1 0.19 0.03 0.16 0.02 0.03 0.03 -0.04 -0.37 -0.19 14 1 -0.23 -0.05 -0.19 0.02 0.01 0.04 0.41 -0.04 -0.14 15 1 -0.03 0.02 0.03 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 16 6 -0.00 0.14 -0.03 0.00 -0.03 0.01 0.01 0.10 0.02 17 1 -0.26 -0.04 -0.11 0.07 0.01 0.03 0.23 0.42 0.18 18 1 0.28 0.09 0.17 -0.06 -0.02 -0.04 -0.16 0.18 -0.35 19 1 -0.01 0.47 -0.17 0.00 -0.11 0.05 -0.01 -0.19 0.20 20 1 -0.04 0.01 0.00 0.01 0.00 0.00 0.05 -0.01 -0.02 21 1 -0.03 0.03 -0.00 0.01 -0.00 0.01 -0.02 -0.06 -0.02 22 1 0.11 -0.05 -0.06 -0.04 0.02 0.02 0.12 -0.03 -0.08 23 1 0.02 -0.02 -0.02 -0.02 -0.05 -0.01 -0.03 0.03 -0.03 24 8 -0.00 -0.01 0.02 0.07 -0.05 -0.04 -0.00 0.01 -0.00 25 6 -0.02 0.00 0.01 -0.06 0.04 0.04 -0.00 0.00 -0.00 26 1 -0.04 0.01 -0.00 -0.11 0.20 -0.01 -0.00 0.01 -0.00 27 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 0.01 0.13 -0.02 0.06 0.51 -0.05 -0.01 -0.00 -0.00 29 1 0.09 -0.09 -0.08 0.37 -0.32 -0.26 0.01 -0.01 0.01 30 1 -0.11 -0.07 0.06 -0.37 -0.24 0.26 -0.02 -0.01 0.00 31 1 -0.04 -0.00 0.03 -0.14 0.00 0.17 -0.00 0.01 0.00 32 35 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.01 16 17 18 A A A Frequencies -- 342.8744 361.0576 410.7076 Red. masses -- 2.2066 2.5412 1.9285 Frc consts -- 0.1528 0.1952 0.1917 IR Inten -- 63.7396 95.8589 6.2349 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 -0.01 -0.08 0.03 -0.12 -0.05 -0.00 0.02 2 1 0.26 0.10 0.21 -0.19 0.04 -0.32 -0.11 -0.04 -0.07 3 6 -0.03 0.02 0.06 0.03 -0.01 -0.01 0.05 0.01 0.02 4 1 -0.15 0.11 0.10 0.11 0.02 0.03 0.15 -0.05 0.00 5 1 -0.03 -0.12 0.16 0.04 0.05 -0.02 0.03 0.08 -0.09 6 6 0.04 -0.03 -0.01 0.00 -0.11 0.04 -0.06 0.10 0.12 7 6 -0.00 -0.08 -0.07 -0.12 -0.02 0.06 0.02 -0.08 -0.03 8 6 -0.12 -0.04 -0.06 -0.02 -0.01 -0.03 -0.00 -0.09 -0.05 9 6 -0.09 -0.01 -0.07 0.07 -0.07 -0.14 -0.04 -0.08 -0.04 10 1 -0.16 0.00 -0.09 0.23 -0.06 -0.19 -0.04 -0.07 -0.10 11 6 0.12 0.09 0.08 0.07 0.08 0.04 0.00 -0.01 0.04 12 1 0.28 0.27 -0.13 0.13 0.20 -0.05 -0.01 0.10 0.04 13 1 0.23 0.12 0.28 0.12 0.15 0.12 -0.01 0.04 0.01 14 1 0.09 0.03 0.25 0.05 0.03 0.17 0.03 -0.06 0.16 15 1 -0.00 -0.17 -0.08 -0.12 -0.07 0.06 0.02 -0.14 -0.04 16 6 0.03 -0.07 -0.05 -0.04 0.10 0.16 0.06 0.08 -0.08 17 1 0.03 -0.09 -0.07 -0.00 0.11 0.16 0.01 0.26 0.01 18 1 0.06 -0.08 -0.02 0.12 0.09 0.13 0.13 0.11 -0.29 19 1 0.02 -0.03 -0.04 -0.09 0.20 0.23 0.05 0.08 -0.06 20 1 0.11 -0.05 0.05 0.14 -0.08 -0.04 -0.43 0.05 0.29 21 1 0.00 -0.08 -0.07 -0.01 -0.28 0.10 0.05 0.50 0.18 22 1 0.30 0.03 -0.22 -0.23 0.11 0.04 -0.11 0.10 0.07 23 1 -0.16 0.06 -0.10 0.13 -0.15 -0.14 -0.01 -0.07 -0.01 24 8 -0.02 0.01 0.02 -0.02 0.02 0.01 -0.00 0.00 -0.00 25 6 -0.02 -0.01 0.00 0.02 0.01 -0.02 0.01 0.00 -0.00 26 1 -0.01 -0.02 0.00 0.02 -0.05 -0.01 0.01 -0.01 0.00 27 6 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 28 1 -0.01 -0.02 -0.00 -0.03 -0.07 -0.00 0.00 -0.00 0.00 29 1 -0.03 0.01 0.00 -0.03 0.02 0.05 -0.00 0.01 0.00 30 1 0.01 0.01 -0.02 0.03 0.01 -0.03 0.01 0.01 -0.00 31 1 0.01 0.01 -0.01 0.04 0.01 -0.06 0.01 0.00 -0.01 32 35 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.01 -0.00 0.00 19 20 21 A A A Frequencies -- 430.8636 432.5679 533.0531 Red. masses -- 2.8471 3.2688 3.0971 Frc consts -- 0.3114 0.3604 0.5185 IR Inten -- 87.9426 18.5076 3.0935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.00 0.04 0.13 0.05 0.00 0.01 -0.13 2 1 -0.02 -0.02 -0.03 0.11 0.22 0.13 0.03 -0.03 -0.06 3 6 0.01 -0.02 0.02 -0.06 0.19 -0.14 -0.05 -0.05 -0.04 4 1 -0.03 -0.01 0.02 0.21 0.06 -0.18 0.12 0.08 0.11 5 1 0.02 -0.05 0.05 -0.08 0.38 -0.33 -0.11 -0.09 -0.16 6 6 0.02 0.02 0.01 -0.10 -0.05 -0.08 -0.12 -0.17 0.09 7 6 0.01 0.01 -0.01 -0.05 -0.07 -0.04 0.07 -0.10 0.13 8 6 -0.01 0.02 -0.01 0.02 -0.14 0.10 0.14 -0.01 -0.04 9 6 0.02 -0.01 0.00 0.07 0.02 0.03 -0.05 0.23 0.04 10 1 -0.00 -0.01 0.03 0.06 0.07 -0.14 -0.39 0.21 0.15 11 6 -0.00 0.01 -0.02 -0.02 -0.15 0.18 0.02 0.06 -0.01 12 1 0.00 0.01 -0.02 -0.03 -0.12 0.18 -0.04 0.11 0.05 13 1 0.00 0.00 -0.02 -0.02 -0.11 0.16 -0.02 0.19 -0.11 14 1 0.00 0.02 -0.03 -0.02 -0.16 0.21 -0.01 0.01 0.12 15 1 0.00 -0.00 0.01 -0.01 0.05 -0.11 0.08 -0.01 0.11 16 6 -0.01 -0.02 -0.02 0.03 0.02 -0.01 0.01 0.02 -0.03 17 1 -0.00 -0.03 -0.02 0.03 0.05 0.01 -0.21 0.17 0.06 18 1 -0.04 -0.02 -0.00 0.13 0.02 -0.06 0.07 0.04 -0.19 19 1 0.00 -0.04 -0.02 -0.01 0.08 0.03 0.06 0.06 -0.16 20 1 -0.03 0.02 0.01 0.12 -0.09 0.01 -0.12 -0.16 0.07 21 1 0.03 0.06 0.02 -0.16 -0.18 -0.15 -0.13 -0.13 0.05 22 1 -0.03 0.01 0.03 0.12 -0.06 -0.01 0.03 -0.07 -0.14 23 1 -0.01 0.02 0.03 0.09 -0.03 0.03 -0.01 0.35 0.12 24 8 0.18 0.06 0.17 0.03 0.01 0.02 0.04 -0.03 -0.00 25 6 -0.01 0.11 -0.15 0.00 0.02 -0.02 -0.01 -0.01 0.00 26 1 -0.05 0.06 -0.18 -0.01 0.00 -0.03 -0.03 0.06 -0.02 27 6 -0.15 -0.13 -0.05 -0.02 -0.02 -0.01 -0.01 -0.00 -0.00 28 1 -0.37 -0.37 -0.13 -0.05 -0.05 -0.02 -0.01 0.01 -0.01 29 1 0.08 -0.17 0.40 0.01 -0.02 0.06 0.01 -0.01 -0.00 30 1 -0.37 -0.31 -0.15 -0.05 -0.04 -0.02 -0.03 -0.02 0.00 31 1 -0.07 0.06 -0.18 -0.01 0.01 -0.03 -0.05 -0.02 0.05 32 35 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 22 23 24 A A A Frequencies -- 564.3357 629.7175 733.0399 Red. masses -- 2.5882 2.1162 2.6981 Frc consts -- 0.4856 0.4944 0.8542 IR Inten -- 81.5937 11.2851 45.4634 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.18 -0.02 -0.00 0.06 0.06 0.02 0.08 2 1 0.16 0.02 0.42 0.06 0.10 0.14 -0.12 -0.06 -0.19 3 6 -0.01 0.04 0.02 -0.05 0.02 -0.00 0.06 -0.02 0.03 4 1 0.18 -0.16 -0.09 0.34 -0.15 -0.03 -0.11 0.07 0.05 5 1 -0.00 0.26 -0.12 -0.08 0.29 -0.29 0.06 -0.18 0.15 6 6 -0.01 -0.02 0.01 -0.08 -0.08 0.07 -0.05 -0.08 -0.00 7 6 -0.10 -0.02 -0.04 0.08 -0.03 0.06 -0.16 -0.11 -0.16 8 6 0.14 -0.05 -0.15 -0.11 0.12 0.05 -0.03 0.04 0.04 9 6 -0.09 -0.08 0.05 0.06 -0.06 -0.01 0.17 0.10 0.09 10 1 -0.12 -0.06 -0.03 0.43 -0.08 -0.01 0.01 0.10 0.13 11 6 -0.00 0.10 -0.13 0.00 0.09 -0.08 0.00 0.07 -0.06 12 1 -0.11 0.09 -0.01 0.05 0.06 -0.13 0.02 0.02 -0.08 13 1 -0.07 0.32 -0.30 0.03 -0.05 -0.01 0.01 0.00 -0.04 14 1 -0.11 0.04 0.02 0.05 0.14 -0.21 0.01 0.12 -0.17 15 1 -0.10 0.01 -0.03 0.12 -0.10 -0.00 -0.19 -0.05 -0.13 16 6 -0.04 0.04 0.06 0.08 -0.04 -0.07 0.03 -0.04 -0.06 17 1 0.04 0.07 0.07 -0.07 -0.00 -0.05 0.27 0.00 -0.06 18 1 0.09 0.03 0.02 0.01 -0.03 -0.12 0.30 -0.05 -0.11 19 1 -0.10 0.12 0.16 0.15 -0.08 -0.22 -0.13 0.11 0.22 20 1 0.21 -0.02 -0.01 0.05 -0.08 0.05 -0.19 -0.15 0.18 21 1 -0.07 -0.23 -0.03 -0.14 -0.16 -0.04 0.04 0.06 0.12 22 1 0.22 -0.07 -0.05 0.06 -0.09 -0.02 -0.17 0.02 0.36 23 1 -0.00 -0.05 0.15 -0.01 -0.22 -0.12 0.13 0.14 0.11 24 8 0.02 -0.01 -0.01 -0.02 0.02 0.01 -0.02 0.01 -0.00 25 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.01 26 1 0.01 0.01 -0.01 0.02 -0.04 0.01 -0.01 -0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.01 -0.01 -0.00 0.01 -0.01 0.00 0.01 0.01 0.00 29 1 0.01 -0.00 0.02 0.00 0.00 0.00 -0.02 0.00 -0.03 30 1 -0.01 -0.01 -0.00 0.01 0.00 -0.01 0.01 0.01 0.01 31 1 -0.00 0.00 -0.01 0.02 0.01 -0.03 0.00 0.00 0.02 32 35 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 799.2895 828.5045 849.1219 Red. masses -- 1.0953 2.2810 1.7279 Frc consts -- 0.4123 0.9225 0.7340 IR Inten -- 0.4931 9.9855 148.5258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.03 0.00 -0.03 0.06 -0.09 -0.02 2 1 -0.00 0.00 -0.01 -0.04 0.00 -0.15 -0.09 -0.09 -0.29 3 6 -0.00 -0.00 0.01 0.05 -0.06 0.13 -0.05 0.09 -0.02 4 1 0.02 -0.01 0.00 0.35 -0.09 0.19 -0.05 0.04 -0.06 5 1 -0.00 0.01 -0.01 -0.03 0.03 -0.15 -0.14 -0.02 -0.16 6 6 -0.00 0.00 0.00 -0.12 -0.02 0.08 0.01 0.12 0.06 7 6 -0.00 0.01 -0.00 -0.07 0.17 -0.06 0.00 -0.02 0.03 8 6 -0.00 -0.00 -0.00 0.04 0.01 -0.02 -0.04 -0.03 -0.03 9 6 0.00 -0.01 -0.00 -0.05 -0.02 -0.04 0.09 -0.05 0.01 10 1 -0.01 -0.01 0.00 -0.22 -0.03 0.02 -0.40 -0.09 0.23 11 6 -0.00 -0.00 0.00 -0.00 -0.05 0.06 -0.01 0.01 -0.03 12 1 -0.00 -0.00 0.00 -0.01 -0.14 0.09 0.03 0.10 -0.09 13 1 -0.00 -0.00 0.00 -0.01 -0.09 0.05 0.02 0.01 0.03 14 1 0.00 -0.00 -0.00 -0.01 -0.03 -0.01 0.03 -0.01 0.03 15 1 0.00 0.00 -0.00 -0.04 0.30 -0.11 0.03 -0.15 -0.01 16 6 0.00 0.00 -0.00 0.08 -0.00 -0.10 0.01 -0.01 0.00 17 1 0.00 -0.01 -0.01 0.30 -0.15 -0.19 -0.11 0.06 0.05 18 1 -0.00 -0.00 0.00 -0.03 -0.02 0.08 -0.00 0.00 -0.08 19 1 0.00 -0.00 -0.00 0.05 -0.07 0.03 0.05 -0.00 -0.08 20 1 0.02 0.00 -0.00 0.19 0.04 -0.12 0.45 0.11 0.05 21 1 -0.01 -0.02 -0.00 -0.22 -0.36 0.03 -0.13 -0.25 -0.08 22 1 -0.00 0.00 0.01 -0.04 0.25 0.01 -0.14 -0.09 0.21 23 1 0.01 0.02 -0.01 -0.02 0.09 -0.03 0.07 0.23 0.06 24 8 -0.02 0.02 0.01 0.01 -0.01 -0.00 0.01 0.03 -0.00 25 6 0.04 -0.04 -0.03 -0.00 0.00 0.00 -0.00 -0.02 0.04 26 1 -0.34 0.20 -0.27 0.02 -0.00 0.02 0.04 0.01 0.05 27 6 0.03 -0.03 -0.02 -0.00 0.00 0.00 -0.04 -0.03 -0.02 28 1 -0.41 0.08 -0.28 0.03 -0.00 0.02 0.04 0.03 0.01 29 1 -0.12 0.11 0.09 0.01 -0.01 -0.01 -0.11 -0.01 -0.16 30 1 0.16 0.14 0.46 -0.01 -0.01 -0.03 0.02 0.02 -0.03 31 1 0.06 0.04 0.46 -0.01 -0.01 -0.02 0.03 0.01 0.03 32 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 29 30 A A A Frequencies -- 865.2138 878.9235 914.3041 Red. masses -- 2.2739 2.0248 1.5222 Frc consts -- 1.0029 0.9216 0.7497 IR Inten -- 72.4930 9.8483 7.4512 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.15 0.05 0.00 0.06 -0.08 -0.04 -0.04 2 1 -0.05 0.13 -0.04 -0.07 -0.04 -0.14 0.13 0.27 0.16 3 6 0.02 -0.14 0.05 0.00 -0.03 0.01 -0.07 -0.03 0.06 4 1 0.14 -0.34 -0.08 0.01 -0.10 -0.05 0.24 -0.22 -0.01 5 1 0.01 0.02 -0.09 -0.05 -0.07 -0.09 0.02 0.38 -0.04 6 6 -0.04 -0.01 -0.09 -0.02 0.04 -0.02 0.09 -0.01 0.02 7 6 0.07 0.02 0.02 0.02 -0.01 0.02 0.00 0.01 -0.04 8 6 -0.04 -0.06 -0.05 -0.03 -0.03 -0.02 -0.00 0.01 -0.02 9 6 0.08 0.08 -0.08 0.03 0.03 -0.02 0.11 0.02 -0.04 10 1 -0.13 0.13 -0.21 -0.14 0.04 -0.04 -0.33 -0.02 0.18 11 6 -0.02 -0.02 -0.02 -0.01 -0.00 -0.02 -0.03 -0.01 0.02 12 1 0.05 0.21 -0.13 0.03 0.11 -0.08 0.06 0.04 -0.09 13 1 0.04 0.02 0.08 0.02 0.01 0.04 0.03 -0.13 0.15 14 1 0.05 -0.10 0.19 0.02 -0.04 0.08 0.07 0.00 -0.01 15 1 0.13 -0.04 -0.08 0.06 -0.06 -0.04 -0.08 -0.05 0.09 16 6 -0.04 0.03 0.05 -0.00 0.00 0.02 -0.03 0.02 -0.01 17 1 -0.17 -0.01 0.04 -0.11 0.02 0.04 0.17 -0.06 -0.06 18 1 -0.21 0.04 0.09 -0.06 0.01 -0.01 -0.00 -0.00 0.09 19 1 0.05 -0.06 -0.10 0.04 -0.01 -0.07 -0.10 0.01 0.14 20 1 -0.18 0.04 -0.24 0.10 0.06 -0.08 -0.11 -0.02 0.06 21 1 -0.05 0.08 -0.16 -0.08 -0.08 -0.09 0.11 0.18 -0.01 22 1 -0.08 0.17 0.28 -0.10 0.08 0.22 0.13 -0.27 -0.23 23 1 0.02 0.13 -0.04 0.05 0.06 0.00 0.18 0.20 0.10 24 8 0.02 0.04 0.00 -0.06 -0.08 0.00 -0.01 -0.01 -0.00 25 6 0.02 -0.02 0.06 -0.07 0.02 -0.13 -0.01 -0.00 -0.01 26 1 0.08 0.03 0.07 -0.17 -0.07 -0.15 -0.03 -0.02 -0.01 27 6 -0.07 -0.04 -0.04 0.15 0.10 0.09 0.01 0.01 0.01 28 1 0.03 0.05 -0.00 -0.02 -0.13 0.04 0.01 -0.01 0.01 29 1 -0.19 -0.01 -0.26 0.43 0.02 0.56 0.05 0.00 0.06 30 1 0.03 0.04 -0.03 -0.08 -0.09 0.05 -0.01 -0.01 -0.00 31 1 0.07 0.03 0.06 -0.18 -0.08 -0.15 -0.04 -0.02 -0.01 32 35 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 31 32 33 A A A Frequencies -- 942.9728 976.6413 1010.0315 Red. masses -- 2.0290 1.6487 1.6953 Frc consts -- 1.0630 0.9265 1.0190 IR Inten -- 42.7804 63.5422 3.8861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.06 -0.03 -0.01 0.03 -0.03 0.08 0.00 2 1 0.00 -0.11 0.20 0.01 -0.06 0.12 0.07 0.27 0.07 3 6 -0.05 -0.08 -0.05 0.01 0.06 -0.07 0.05 -0.03 -0.02 4 1 -0.15 -0.23 -0.19 -0.18 0.22 0.02 -0.15 -0.05 -0.09 5 1 -0.07 -0.11 -0.08 0.07 -0.05 0.18 0.16 0.05 0.21 6 6 0.06 0.11 0.07 -0.00 -0.07 0.04 -0.02 0.02 -0.07 7 6 -0.09 0.00 0.06 -0.04 0.10 0.06 -0.09 0.03 0.12 8 6 0.01 0.01 -0.04 -0.04 -0.07 -0.02 -0.00 -0.00 0.03 9 6 -0.00 0.14 -0.06 0.06 -0.01 0.02 0.03 -0.09 -0.00 10 1 0.35 0.19 -0.28 -0.02 0.01 -0.04 -0.39 -0.10 0.12 11 6 -0.02 -0.05 0.03 -0.01 -0.03 -0.07 0.00 0.03 -0.01 12 1 0.03 0.08 -0.04 0.01 0.31 -0.15 0.00 -0.04 0.00 13 1 0.02 -0.03 0.10 0.05 0.18 -0.01 -0.01 -0.02 -0.01 14 1 0.03 -0.09 0.15 -0.00 -0.19 0.32 0.00 0.07 -0.10 15 1 -0.18 -0.03 0.21 0.03 0.12 -0.04 -0.05 0.06 0.05 16 6 0.06 -0.06 -0.07 0.07 0.05 -0.05 0.08 -0.08 -0.02 17 1 0.14 0.06 -0.01 0.15 -0.19 -0.18 -0.20 0.15 0.12 18 1 0.29 -0.06 -0.18 -0.32 0.03 0.23 0.22 -0.05 -0.29 19 1 -0.02 0.07 0.07 0.14 -0.19 -0.10 0.12 0.05 -0.16 20 1 0.27 0.15 -0.07 -0.14 -0.08 0.07 -0.17 0.12 -0.33 21 1 0.02 -0.20 0.15 0.11 0.00 0.25 0.08 -0.07 0.22 22 1 0.02 -0.15 -0.02 0.02 -0.25 0.02 0.09 0.14 -0.14 23 1 -0.02 -0.10 -0.04 0.02 -0.00 0.08 0.11 0.10 0.10 24 8 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 25 6 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.00 -0.00 0.00 26 1 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 27 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.00 28 1 -0.00 0.01 -0.01 0.01 0.00 0.01 -0.00 -0.01 -0.00 29 1 -0.02 -0.00 -0.02 0.01 0.00 0.01 0.01 -0.00 0.01 30 1 0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 31 1 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 32 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 1020.1675 1039.1354 1052.0224 Red. masses -- 1.4504 1.6132 2.2608 Frc consts -- 0.8894 1.0263 1.4742 IR Inten -- 242.8169 128.8652 520.0618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 -0.03 -0.03 -0.08 0.04 0.01 -0.02 2 1 0.00 -0.21 0.17 0.04 -0.06 0.06 -0.03 -0.03 -0.10 3 6 0.06 0.04 -0.00 0.06 0.02 0.10 -0.01 0.01 0.02 4 1 -0.06 0.18 0.08 0.22 0.12 0.22 0.09 0.03 0.06 5 1 0.06 -0.09 0.11 0.08 0.13 0.06 -0.05 0.01 -0.08 6 6 -0.05 -0.02 0.01 -0.04 0.05 -0.07 0.00 0.00 -0.04 7 6 0.02 0.01 -0.04 -0.00 -0.01 -0.01 0.03 0.00 0.06 8 6 0.06 0.01 -0.07 -0.02 0.00 -0.01 -0.02 -0.03 0.05 9 6 0.00 0.01 -0.01 0.03 0.03 0.08 -0.04 -0.02 0.03 10 1 0.02 0.02 -0.06 0.35 -0.04 0.25 -0.01 -0.04 0.10 11 6 -0.12 0.02 0.04 -0.02 -0.07 -0.05 -0.03 -0.01 -0.07 12 1 0.19 0.11 -0.31 -0.01 0.29 -0.12 0.04 0.28 -0.19 13 1 0.06 -0.43 0.44 0.05 0.18 0.01 0.05 0.07 0.06 14 1 0.25 0.10 -0.15 -0.00 -0.23 0.37 0.05 -0.10 0.17 15 1 0.10 0.07 -0.17 0.00 0.08 -0.02 -0.11 0.12 0.27 16 6 -0.01 -0.00 0.04 -0.02 -0.05 0.01 -0.02 -0.01 -0.04 17 1 -0.20 0.07 0.09 -0.09 0.12 0.10 0.25 -0.02 -0.06 18 1 -0.01 0.02 -0.08 0.20 -0.03 -0.16 0.17 -0.04 0.02 19 1 0.04 0.02 -0.09 -0.05 0.11 0.02 -0.13 0.06 0.18 20 1 0.03 -0.02 -0.00 -0.01 0.11 -0.24 -0.06 0.01 -0.06 21 1 -0.04 -0.09 0.06 -0.10 -0.01 -0.16 -0.04 0.10 -0.18 22 1 0.04 -0.05 -0.06 0.04 -0.03 -0.15 -0.04 0.11 0.05 23 1 0.13 -0.08 0.16 -0.11 -0.06 0.03 0.16 -0.06 0.03 24 8 -0.01 -0.02 -0.00 0.02 0.04 -0.00 -0.07 -0.11 -0.00 25 6 0.03 0.02 0.01 -0.05 -0.03 -0.03 0.16 0.10 0.11 26 1 0.00 -0.01 0.02 -0.03 -0.02 -0.03 0.09 0.01 0.12 27 6 -0.01 0.00 -0.02 0.01 -0.01 0.03 -0.03 0.06 -0.12 28 1 -0.04 -0.01 -0.03 0.05 0.03 0.04 -0.24 -0.14 -0.20 29 1 0.00 0.00 0.01 -0.03 0.00 -0.04 0.13 0.00 0.19 30 1 -0.02 -0.01 -0.01 0.07 0.03 0.05 -0.26 -0.12 -0.17 31 1 0.02 0.01 0.01 -0.02 0.01 -0.04 0.11 0.02 0.12 32 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 -- 1059.0594 1093.9131 1117.9511 Red. masses -- 1.6660 1.6963 1.3425 Frc consts -- 1.1010 1.1960 0.9886 IR Inten -- 46.3818 4.4529 92.6839 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.01 -0.03 0.13 -0.06 0.05 -0.02 0.02 2 1 -0.04 0.07 -0.15 0.05 0.16 0.07 -0.00 0.27 -0.22 3 6 -0.03 0.00 -0.05 -0.00 -0.10 -0.04 -0.04 0.01 -0.02 4 1 -0.03 0.00 -0.05 -0.11 -0.21 -0.16 -0.13 -0.21 -0.22 5 1 -0.09 -0.10 -0.12 -0.10 -0.25 -0.17 0.03 0.14 0.07 6 6 0.02 -0.04 -0.01 0.02 0.04 0.06 0.03 -0.05 0.03 7 6 0.05 0.01 0.08 -0.01 -0.04 -0.06 0.01 0.05 -0.05 8 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 0.02 0.06 -0.04 9 6 -0.04 -0.07 0.03 0.03 -0.03 0.11 -0.03 -0.01 -0.00 10 1 -0.02 -0.07 0.03 0.16 -0.09 0.28 0.11 -0.08 0.21 11 6 -0.07 0.03 -0.02 -0.03 -0.01 -0.02 -0.02 -0.05 0.00 12 1 0.12 0.15 -0.24 0.03 0.12 -0.10 0.00 0.08 -0.03 13 1 0.04 -0.20 0.23 0.02 0.01 0.06 0.03 0.01 0.07 14 1 0.15 0.04 -0.04 0.04 -0.05 0.08 0.02 -0.12 0.18 15 1 -0.14 0.20 0.38 0.05 -0.21 -0.15 0.08 0.34 -0.15 16 6 -0.03 -0.00 -0.05 0.00 0.04 0.01 -0.01 -0.04 0.03 17 1 0.33 -0.03 -0.08 -0.02 -0.08 -0.05 -0.17 0.12 0.12 18 1 0.21 -0.04 0.05 -0.22 0.04 0.12 0.13 -0.01 -0.16 19 1 -0.18 0.07 0.25 0.06 -0.09 -0.05 0.01 0.08 -0.07 20 1 -0.07 -0.04 0.01 0.19 0.01 0.12 -0.01 -0.14 0.28 21 1 0.00 0.11 -0.10 -0.02 -0.12 0.05 0.13 -0.01 0.25 22 1 -0.04 0.21 0.09 0.10 0.43 -0.26 -0.04 0.05 0.10 23 1 -0.10 -0.02 0.01 0.05 -0.08 0.23 -0.22 0.07 -0.22 24 8 0.04 0.05 0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.00 25 6 -0.08 -0.04 -0.06 -0.00 -0.00 0.02 0.00 -0.04 0.03 26 1 -0.04 0.00 -0.06 -0.01 -0.04 0.01 0.01 0.01 0.02 27 6 0.01 -0.03 0.06 0.00 0.00 -0.01 0.00 0.03 -0.03 28 1 0.13 0.09 0.10 -0.04 -0.02 -0.03 -0.06 -0.07 -0.04 29 1 -0.09 -0.00 -0.12 0.01 0.01 0.03 0.08 0.00 0.09 30 1 0.15 0.07 0.09 -0.02 -0.01 0.00 -0.10 -0.05 -0.05 31 1 -0.04 0.00 -0.06 0.02 0.01 -0.00 -0.01 -0.03 0.04 32 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 -- 1133.7151 1141.7708 1175.8034 Red. masses -- 1.9650 2.1295 2.3029 Frc consts -- 1.4881 1.6357 1.8758 IR Inten -- 522.5553 331.5968 19.9592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 -0.08 0.04 0.04 0.01 -0.02 0.07 2 1 0.00 -0.07 0.11 0.01 -0.17 0.29 -0.03 -0.19 0.09 3 6 0.01 -0.01 -0.01 0.06 -0.01 -0.06 0.02 0.06 -0.02 4 1 -0.11 -0.10 -0.11 -0.10 0.16 0.04 -0.12 0.04 -0.07 5 1 -0.01 -0.08 -0.01 -0.01 -0.29 -0.01 -0.01 -0.07 0.01 6 6 -0.01 -0.01 0.03 -0.05 -0.01 0.06 -0.03 -0.05 -0.04 7 6 0.06 0.03 -0.05 0.14 0.03 -0.04 -0.02 -0.03 0.06 8 6 -0.05 0.02 0.08 -0.06 0.03 -0.00 0.01 0.22 -0.16 9 6 -0.01 0.00 -0.05 0.09 -0.04 -0.06 0.02 -0.02 -0.05 10 1 -0.21 -0.00 0.01 -0.24 0.00 -0.12 -0.02 -0.15 0.42 11 6 0.02 -0.03 -0.04 0.04 -0.02 0.00 0.01 -0.10 0.07 12 1 -0.04 0.14 -0.01 -0.08 -0.06 0.14 -0.08 -0.13 0.19 13 1 0.02 0.16 -0.06 -0.02 0.11 -0.13 0.01 0.01 0.05 14 1 -0.05 -0.10 0.14 -0.10 -0.05 0.06 -0.05 -0.19 0.27 15 1 0.10 0.30 -0.12 0.09 0.20 0.05 -0.07 -0.46 0.14 16 6 -0.04 -0.03 0.02 -0.09 -0.03 -0.01 0.01 0.02 -0.02 17 1 -0.05 0.08 0.08 0.15 0.09 0.04 0.11 -0.06 -0.07 18 1 0.15 -0.02 -0.10 0.29 -0.05 -0.05 -0.03 0.00 0.05 19 1 -0.07 0.10 0.03 -0.23 0.16 0.21 -0.00 -0.05 0.03 20 1 0.12 -0.10 0.27 0.12 -0.00 0.03 -0.12 -0.06 -0.01 21 1 0.00 -0.05 0.08 -0.09 -0.11 0.01 -0.04 0.08 -0.13 22 1 0.03 0.11 -0.07 0.08 0.04 -0.13 0.02 0.31 0.01 23 1 0.30 -0.04 0.05 0.04 0.05 0.14 0.10 0.05 0.08 24 8 -0.03 -0.09 0.04 0.02 0.07 -0.03 -0.02 -0.03 0.01 25 6 0.04 0.14 -0.11 -0.04 -0.09 0.07 0.02 0.03 -0.02 26 1 0.04 0.12 -0.07 -0.07 -0.14 0.04 0.02 0.05 -0.02 27 6 -0.02 -0.08 0.07 0.01 0.04 -0.04 -0.01 -0.01 0.01 28 1 0.19 0.20 0.13 -0.12 -0.12 -0.08 0.04 0.03 0.03 29 1 -0.20 -0.02 -0.28 0.12 0.02 0.17 -0.03 -0.01 -0.04 30 1 0.25 0.14 0.08 -0.15 -0.08 -0.03 0.03 0.02 -0.01 31 1 0.04 0.10 -0.07 -0.05 -0.08 0.02 0.02 0.02 0.01 32 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 -- 1185.6483 1189.9783 1204.0458 Red. masses -- 1.6467 1.6078 1.5429 Frc consts -- 1.3639 1.3414 1.3179 IR Inten -- 4.8652 15.1993 4.5984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 -0.03 -0.07 -0.01 0.01 0.05 -0.00 2 1 0.01 0.03 0.05 -0.01 -0.29 0.12 -0.04 -0.29 0.08 3 6 0.03 -0.00 -0.00 0.03 0.05 0.07 -0.07 -0.01 0.00 4 1 -0.07 -0.02 -0.05 -0.13 -0.26 -0.22 0.26 0.16 0.23 5 1 0.05 0.00 0.07 -0.00 0.04 -0.00 -0.27 -0.20 -0.36 6 6 -0.03 0.02 -0.00 -0.02 0.01 -0.08 0.11 -0.05 -0.00 7 6 0.02 -0.03 0.01 -0.06 -0.05 0.06 -0.07 0.09 -0.03 8 6 0.01 -0.02 0.02 0.02 -0.01 0.08 -0.01 0.02 -0.00 9 6 0.01 -0.00 0.00 0.01 0.03 -0.07 0.00 -0.03 0.02 10 1 0.05 -0.01 0.03 -0.04 0.01 0.01 -0.08 0.04 -0.19 11 6 -0.00 0.01 -0.01 -0.00 0.02 -0.02 0.00 -0.02 -0.00 12 1 0.01 0.01 -0.03 0.01 0.06 -0.04 -0.02 0.02 0.01 13 1 -0.00 -0.01 0.01 0.01 0.02 0.00 0.01 0.03 0.00 14 1 0.01 0.02 -0.02 0.02 0.03 -0.04 -0.01 -0.04 0.05 15 1 0.02 0.02 0.00 -0.05 0.29 0.04 -0.10 0.00 0.02 16 6 -0.01 0.02 -0.01 0.04 0.01 -0.00 0.04 -0.05 0.04 17 1 0.06 -0.03 -0.04 -0.03 -0.05 -0.03 -0.24 0.10 0.13 18 1 -0.02 0.00 0.06 -0.09 0.01 0.05 0.04 -0.01 -0.19 19 1 -0.03 -0.02 0.04 0.09 -0.08 -0.07 0.11 0.05 -0.16 20 1 0.05 0.02 -0.01 0.11 -0.18 0.44 -0.10 -0.09 0.13 21 1 -0.04 -0.06 0.01 -0.07 0.14 -0.25 0.09 0.24 -0.17 22 1 0.02 0.02 -0.06 0.07 0.40 -0.20 -0.02 0.06 0.03 23 1 -0.03 0.07 -0.11 0.09 0.02 0.00 0.13 -0.05 0.22 24 8 -0.04 0.03 0.03 0.03 0.04 -0.02 0.00 0.02 -0.00 25 6 0.13 -0.11 -0.09 -0.03 -0.04 0.03 0.02 -0.04 -0.01 26 1 0.02 0.51 -0.20 -0.06 -0.11 0.01 -0.05 0.06 -0.06 27 6 -0.08 0.07 0.05 0.01 0.01 -0.01 -0.02 0.02 0.01 28 1 0.26 -0.06 0.24 -0.05 -0.04 -0.03 0.06 -0.02 0.06 29 1 0.13 -0.11 -0.09 0.03 0.01 0.05 0.04 -0.03 -0.01 30 1 -0.15 -0.06 -0.34 -0.03 -0.02 0.01 -0.05 -0.02 -0.08 31 1 -0.23 -0.29 0.36 -0.06 -0.06 -0.02 -0.08 -0.09 0.09 32 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 -- 1288.6226 1301.1658 1310.1591 Red. masses -- 1.2938 1.6397 1.1030 Frc consts -- 1.2658 1.6356 1.1155 IR Inten -- 517.0321 270.9286 4.6200 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.03 -0.02 0.00 0.02 -0.00 0.00 -0.00 2 1 -0.03 -0.20 -0.09 0.04 0.47 -0.12 0.01 0.09 -0.03 3 6 -0.06 0.02 0.02 0.06 -0.05 -0.03 0.02 -0.01 0.00 4 1 -0.04 -0.13 -0.10 0.06 0.13 0.12 -0.01 -0.02 -0.01 5 1 0.04 0.27 0.10 0.09 -0.11 0.08 0.02 -0.02 0.02 6 6 -0.00 -0.01 -0.00 -0.03 0.04 -0.01 -0.01 0.00 -0.00 7 6 0.02 0.01 -0.00 -0.03 -0.04 -0.02 -0.00 0.00 0.01 8 6 0.01 0.03 0.06 0.07 0.13 0.09 -0.01 -0.00 -0.02 9 6 -0.06 0.01 -0.01 -0.08 -0.04 -0.02 0.00 0.00 0.00 10 1 -0.01 0.06 -0.19 -0.23 0.05 -0.29 0.02 -0.00 0.01 11 6 -0.01 -0.02 -0.02 -0.03 -0.05 -0.04 0.00 0.00 0.01 12 1 -0.01 0.09 -0.03 -0.03 0.17 -0.06 -0.00 -0.03 0.02 13 1 0.03 0.06 0.03 0.08 0.09 0.12 -0.01 -0.02 -0.01 14 1 0.01 -0.03 0.03 0.06 -0.11 0.16 -0.01 0.01 -0.01 15 1 0.15 -0.31 -0.19 -0.08 -0.20 0.07 -0.02 0.07 0.04 16 6 -0.03 0.00 -0.02 0.01 0.01 0.01 0.01 -0.00 0.00 17 1 0.09 -0.00 -0.03 -0.01 -0.05 -0.02 -0.01 0.00 0.00 18 1 0.07 -0.01 0.02 -0.03 0.01 -0.01 -0.01 0.00 0.00 19 1 -0.07 0.01 0.06 0.06 -0.06 -0.07 0.01 0.00 -0.00 20 1 -0.12 0.06 -0.18 0.17 -0.06 0.24 0.04 -0.03 0.08 21 1 0.12 -0.14 0.35 -0.12 0.02 -0.22 -0.04 0.03 -0.08 22 1 -0.02 0.17 0.03 -0.01 -0.33 0.07 -0.01 -0.09 0.02 23 1 0.32 -0.12 0.32 0.14 -0.03 -0.03 -0.02 -0.02 0.08 24 8 0.03 0.03 -0.02 0.02 0.02 -0.01 0.02 -0.02 -0.01 25 6 0.01 -0.03 0.01 -0.00 -0.02 0.02 0.01 -0.01 -0.01 26 1 -0.22 -0.19 -0.09 -0.08 -0.09 -0.02 -0.44 -0.36 -0.22 27 6 -0.01 0.01 0.02 0.00 -0.00 0.00 -0.05 0.04 0.04 28 1 0.03 -0.01 0.04 -0.02 -0.01 -0.01 0.16 -0.02 0.16 29 1 0.00 -0.02 -0.03 -0.01 0.00 -0.01 0.05 -0.05 -0.04 30 1 -0.02 -0.01 -0.06 -0.00 -0.01 0.00 -0.10 -0.03 -0.20 31 1 -0.10 -0.10 0.03 -0.14 -0.12 -0.02 0.51 0.38 0.22 32 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 -- 1334.6260 1343.6357 1357.7467 Red. masses -- 1.4812 1.2661 1.2836 Frc consts -- 1.5545 1.3467 1.3942 IR Inten -- 3.5252 182.4248 358.2016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.05 0.03 0.04 -0.02 -0.02 0.02 0.04 2 1 0.03 0.11 -0.07 0.01 0.02 -0.04 0.01 0.12 0.05 3 6 0.05 -0.01 0.03 0.01 -0.01 0.00 0.01 0.02 0.02 4 1 -0.07 -0.20 -0.15 -0.04 -0.10 -0.08 0.10 0.08 0.09 5 1 0.06 -0.01 0.05 0.08 0.07 0.11 -0.20 -0.31 -0.28 6 6 -0.01 -0.01 -0.03 -0.03 0.00 0.01 0.04 0.01 -0.02 7 6 -0.02 0.07 0.11 0.03 -0.03 -0.05 -0.04 -0.06 0.05 8 6 -0.04 -0.02 -0.08 -0.07 -0.01 -0.06 0.00 -0.01 0.01 9 6 -0.01 -0.00 0.05 -0.04 0.01 -0.01 -0.05 0.02 -0.08 10 1 0.10 0.04 -0.13 0.14 -0.05 0.19 0.05 -0.14 0.43 11 6 0.01 0.02 0.02 0.02 0.00 0.02 0.00 0.00 0.00 12 1 -0.00 -0.10 0.05 -0.01 -0.07 0.06 0.01 0.00 -0.01 13 1 -0.02 -0.08 -0.02 -0.03 -0.05 -0.05 -0.00 -0.00 -0.00 14 1 -0.04 0.03 -0.02 -0.07 0.01 -0.02 0.00 0.02 -0.03 15 1 0.30 -0.14 -0.38 -0.27 0.32 0.41 0.24 0.24 -0.37 16 6 -0.03 -0.03 -0.04 0.04 0.01 0.03 -0.02 0.02 -0.02 17 1 0.12 0.07 0.01 -0.13 -0.03 0.02 0.09 -0.05 -0.06 18 1 0.14 -0.05 0.01 -0.15 0.03 -0.01 0.06 -0.00 0.04 19 1 -0.12 0.08 0.09 0.08 -0.02 -0.04 -0.02 -0.07 0.02 20 1 0.11 -0.14 0.34 0.02 0.00 -0.00 -0.04 0.06 -0.15 21 1 -0.09 0.14 -0.27 -0.05 -0.05 -0.03 0.11 0.02 0.11 22 1 -0.03 -0.30 0.06 -0.05 -0.24 0.13 -0.04 -0.22 0.10 23 1 0.06 -0.06 0.33 0.27 -0.13 0.42 0.16 -0.06 -0.08 24 8 -0.01 0.00 0.00 0.01 0.02 -0.01 0.02 0.01 -0.01 25 6 0.01 0.00 -0.00 0.03 0.00 0.01 0.02 0.00 0.02 26 1 0.08 0.09 0.03 -0.08 -0.06 -0.03 -0.15 -0.15 -0.06 27 6 0.00 -0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.01 28 1 -0.01 0.01 -0.02 -0.02 0.02 -0.02 -0.02 0.01 -0.00 29 1 -0.01 0.00 0.00 -0.03 -0.00 -0.03 -0.03 -0.00 -0.04 30 1 0.02 0.01 0.03 0.02 0.00 0.00 -0.00 -0.01 -0.03 31 1 -0.08 -0.06 -0.03 -0.24 -0.20 -0.06 -0.14 -0.12 -0.04 32 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 -- 1374.4444 1384.3496 1400.3843 Red. masses -- 1.7635 1.3911 1.3292 Frc consts -- 1.9628 1.5707 1.5357 IR Inten -- 206.4049 2.9959 45.3565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 0.05 -0.00 -0.08 0.05 -0.02 -0.07 -0.01 2 1 0.03 0.39 -0.10 0.04 0.32 -0.07 0.04 0.35 -0.12 3 6 0.03 0.04 -0.05 -0.04 -0.06 -0.05 0.05 0.09 0.06 4 1 -0.10 0.05 -0.07 0.26 0.37 0.37 -0.06 -0.14 -0.14 5 1 0.03 -0.11 0.06 0.03 0.07 0.04 -0.22 -0.33 -0.28 6 6 0.00 -0.06 0.09 -0.01 0.05 -0.09 -0.00 -0.02 -0.02 7 6 -0.00 0.12 -0.04 0.01 -0.00 0.04 0.02 -0.01 -0.02 8 6 -0.01 -0.10 0.03 -0.03 -0.03 -0.04 -0.01 0.01 -0.00 9 6 -0.02 0.07 -0.04 0.01 0.03 -0.01 -0.00 0.01 0.01 10 1 0.16 -0.03 0.25 0.11 0.02 0.01 0.02 0.08 -0.22 11 6 0.00 0.01 0.01 0.01 0.01 0.02 0.01 -0.00 -0.00 12 1 0.06 0.03 -0.07 0.01 -0.05 0.03 -0.03 0.01 0.03 13 1 -0.04 0.03 -0.09 -0.03 -0.05 -0.05 0.01 -0.00 0.01 14 1 0.00 0.06 -0.11 -0.05 0.03 -0.04 -0.02 -0.01 0.01 15 1 -0.05 -0.38 0.05 0.03 0.05 0.01 -0.06 0.03 0.10 16 6 -0.00 -0.03 0.01 0.01 -0.01 -0.02 0.01 0.00 0.00 17 1 -0.02 0.06 0.06 -0.03 0.05 0.02 -0.02 -0.01 -0.00 18 1 0.04 -0.01 -0.09 -0.06 -0.01 0.08 -0.04 0.01 -0.00 19 1 -0.00 0.10 -0.05 -0.06 0.04 0.10 0.00 0.00 0.01 20 1 -0.05 0.03 -0.16 0.15 -0.10 0.34 -0.11 0.03 -0.15 21 1 -0.15 0.17 -0.37 0.13 -0.08 0.29 0.09 -0.04 0.19 22 1 0.05 0.27 -0.11 0.03 0.36 -0.05 0.03 0.00 -0.08 23 1 0.11 -0.03 -0.02 0.05 -0.02 0.24 0.01 -0.05 0.27 24 8 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.01 25 6 0.03 0.01 0.02 0.01 0.00 -0.00 -0.02 -0.02 -0.01 26 1 -0.16 -0.14 -0.07 0.01 0.02 0.00 0.15 0.12 0.07 27 6 0.00 -0.01 0.02 -0.00 -0.00 -0.00 -0.05 -0.00 -0.06 28 1 -0.03 0.02 -0.01 0.01 0.01 0.00 0.25 0.02 0.10 29 1 -0.04 -0.00 -0.06 0.00 -0.00 0.01 0.16 -0.05 0.28 30 1 0.00 -0.01 -0.04 0.01 0.01 0.01 0.12 0.14 0.20 31 1 -0.17 -0.14 -0.06 -0.02 -0.02 -0.01 0.11 0.08 0.06 32 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 -- 1404.6601 1412.9061 1426.7398 Red. masses -- 1.3130 1.3525 1.2729 Frc consts -- 1.5263 1.5908 1.5267 IR Inten -- 39.3819 64.8044 14.6631 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 0.02 -0.06 0.01 0.01 0.00 0.00 2 1 -0.02 -0.14 0.03 -0.00 0.15 -0.13 -0.00 -0.00 -0.02 3 6 -0.03 -0.05 -0.05 -0.02 -0.01 -0.04 -0.00 -0.00 -0.00 4 1 0.03 0.10 0.08 -0.03 0.09 0.02 -0.00 -0.00 -0.00 5 1 0.14 0.21 0.19 0.07 0.12 0.10 0.01 0.01 0.01 6 6 0.02 0.01 0.04 0.05 -0.01 0.09 0.01 -0.00 0.01 7 6 -0.02 -0.01 0.01 -0.03 -0.08 0.02 -0.00 -0.02 0.01 8 6 0.00 -0.00 0.01 -0.02 0.05 -0.01 -0.00 0.03 -0.02 9 6 -0.01 0.00 -0.02 0.00 -0.00 0.01 -0.00 -0.01 -0.00 10 1 0.01 -0.05 0.14 -0.00 0.07 -0.22 0.00 -0.00 -0.03 11 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.02 -0.10 0.11 12 1 0.01 0.01 -0.01 -0.07 -0.01 0.08 0.26 0.32 -0.29 13 1 -0.00 0.01 -0.00 0.03 -0.07 0.06 -0.17 0.50 -0.34 14 1 0.01 0.00 -0.01 -0.07 -0.03 0.07 0.17 0.15 -0.46 15 1 0.06 0.07 -0.12 0.13 0.43 -0.24 0.02 0.07 -0.03 16 6 -0.01 0.00 0.00 -0.01 0.02 0.01 0.01 -0.00 -0.02 17 1 0.03 -0.03 -0.02 0.04 -0.13 -0.08 -0.05 0.06 0.03 18 1 0.04 0.00 -0.02 0.04 0.02 -0.06 -0.06 -0.01 0.09 19 1 0.01 -0.03 -0.03 0.04 -0.09 -0.04 -0.03 0.02 0.06 20 1 0.05 0.03 -0.01 -0.04 0.14 -0.32 -0.02 0.01 -0.02 21 1 -0.08 0.07 -0.21 -0.10 0.14 -0.32 -0.02 0.01 -0.05 22 1 -0.01 0.03 0.04 0.05 0.22 -0.07 0.00 -0.02 0.01 23 1 0.05 0.01 -0.05 0.03 -0.03 0.31 0.01 0.01 0.09 24 8 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 25 6 0.01 -0.00 0.02 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 26 1 -0.05 -0.04 -0.01 0.14 0.11 0.06 0.08 0.05 0.04 27 6 -0.09 -0.02 -0.09 0.02 0.01 0.02 0.01 0.00 -0.00 28 1 0.43 0.08 0.18 -0.11 -0.03 -0.05 -0.02 -0.01 -0.01 29 1 0.24 -0.10 0.44 -0.05 0.03 -0.10 -0.00 0.01 -0.01 30 1 0.23 0.26 0.32 -0.07 -0.07 -0.07 -0.02 -0.01 -0.00 31 1 -0.03 -0.04 -0.01 0.09 0.08 0.06 0.05 0.04 0.04 32 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 -- 1442.4790 1446.1563 1502.7163 Red. masses -- 1.2107 1.4688 1.0543 Frc consts -- 1.4843 1.8098 1.4027 IR Inten -- 5.4427 27.1770 28.2251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.03 0.02 0.00 -0.00 -0.00 2 1 -0.02 -0.03 -0.02 -0.01 -0.05 0.02 0.03 0.02 0.04 3 6 -0.00 0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.00 0.00 4 1 -0.00 -0.02 -0.03 0.07 0.00 0.02 -0.02 0.01 0.01 5 1 0.01 -0.02 0.02 0.05 0.00 0.10 0.00 0.02 -0.02 6 6 0.02 -0.00 0.03 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 7 6 -0.01 -0.02 -0.00 -0.00 0.03 -0.02 0.00 0.00 -0.00 8 6 0.02 0.02 0.02 0.02 -0.03 0.07 -0.01 -0.02 -0.01 9 6 -0.01 -0.01 -0.02 -0.06 0.03 -0.10 0.00 0.01 -0.01 10 1 0.02 -0.02 0.00 0.07 -0.12 0.35 0.04 -0.01 0.03 11 6 -0.00 0.01 -0.03 -0.00 0.01 -0.03 -0.02 -0.02 -0.03 12 1 -0.10 -0.03 0.09 -0.05 -0.01 0.03 -0.25 -0.06 0.26 13 1 0.08 -0.01 0.14 0.05 0.02 0.07 0.23 0.37 0.34 14 1 0.03 -0.02 0.06 0.04 0.00 0.01 0.33 0.08 -0.20 15 1 0.04 0.04 -0.08 -0.02 -0.19 0.02 -0.02 0.01 0.02 16 6 0.07 -0.04 -0.08 -0.01 -0.00 0.01 -0.01 0.00 0.00 17 1 -0.35 0.35 0.17 0.01 0.01 0.01 0.07 0.04 0.02 18 1 -0.38 -0.07 0.37 0.04 -0.00 -0.02 0.06 -0.01 0.04 19 1 -0.23 0.25 0.45 0.01 -0.00 -0.04 0.05 -0.04 -0.11 20 1 -0.08 0.03 -0.08 0.03 -0.02 0.06 0.05 -0.00 -0.00 21 1 -0.05 -0.02 -0.11 -0.01 -0.01 -0.01 0.02 0.04 0.02 22 1 0.02 -0.02 -0.01 -0.03 -0.13 0.10 -0.04 0.01 0.04 23 1 -0.01 0.07 0.00 0.18 -0.13 0.24 -0.04 -0.00 0.09 24 8 0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 25 6 -0.00 -0.00 0.00 -0.09 -0.06 -0.06 0.02 -0.01 0.03 26 1 -0.00 -0.01 0.00 0.46 0.17 0.25 -0.17 0.25 -0.13 27 6 -0.00 -0.00 -0.00 0.02 0.03 -0.01 0.01 0.01 -0.01 28 1 0.00 0.00 0.00 -0.04 -0.11 -0.02 0.12 -0.10 0.07 29 1 -0.00 0.00 0.01 0.03 0.03 -0.00 -0.15 0.11 -0.02 30 1 -0.00 -0.00 0.00 -0.10 -0.06 0.03 -0.17 -0.11 0.17 31 1 -0.00 -0.00 -0.00 0.30 0.24 0.35 0.09 0.03 -0.31 32 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 -- 1503.5518 1505.0740 1506.1550 Red. masses -- 1.0480 1.0845 1.0712 Frc consts -- 1.3959 1.4474 1.4317 IR Inten -- 1.2987 13.5079 0.7577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.00 -0.02 -0.04 -0.00 -0.01 0.01 2 1 0.03 0.02 0.04 0.19 0.07 0.27 -0.02 0.03 -0.05 3 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 0.01 4 1 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.21 0.12 0.04 5 1 0.00 -0.01 0.01 0.00 0.01 -0.00 -0.02 0.16 -0.19 6 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 -0.01 9 6 0.01 0.00 0.00 0.01 0.00 0.02 0.01 0.01 0.01 10 1 -0.03 0.01 0.00 -0.04 0.02 -0.04 -0.01 0.01 -0.01 11 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.03 0.01 -0.01 12 1 -0.07 -0.01 0.07 -0.10 0.01 0.10 -0.02 -0.27 0.04 13 1 0.06 0.09 0.09 0.08 0.12 0.13 0.06 0.24 0.08 14 1 0.08 0.02 -0.06 0.09 0.03 -0.09 0.36 0.00 0.04 15 1 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.00 0.04 0.00 16 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 17 1 0.01 0.03 0.01 -0.03 0.01 0.00 0.09 0.08 0.04 18 1 0.02 -0.01 0.03 -0.02 -0.00 0.02 0.04 -0.02 0.07 19 1 0.01 -0.02 -0.02 -0.01 -0.00 0.03 0.05 -0.01 -0.12 20 1 0.06 0.00 -0.02 0.39 0.03 -0.15 -0.35 -0.02 0.13 21 1 0.02 0.06 0.02 0.11 0.39 0.12 -0.10 -0.34 -0.12 22 1 -0.04 0.02 0.04 -0.23 0.12 0.22 0.03 0.01 -0.03 23 1 -0.02 -0.06 -0.00 -0.01 -0.04 -0.08 -0.01 -0.04 0.01 24 8 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 25 6 -0.01 0.01 0.01 -0.00 0.01 -0.02 -0.00 0.01 -0.02 26 1 -0.00 -0.00 0.01 0.12 -0.23 0.09 0.11 -0.20 0.08 27 6 -0.03 0.03 0.03 -0.00 -0.02 0.01 -0.01 -0.02 0.01 28 1 -0.28 -0.39 -0.05 -0.04 0.28 -0.06 -0.08 0.23 -0.08 29 1 0.46 -0.40 -0.35 -0.01 0.03 0.16 0.06 -0.03 0.11 30 1 0.34 0.30 0.02 0.07 0.01 -0.21 0.13 0.06 -0.22 31 1 -0.01 0.01 -0.05 -0.10 -0.04 0.26 -0.09 -0.04 0.22 32 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 -- 1506.5295 1509.3152 1519.5605 Red. masses -- 1.0572 1.0811 1.0845 Frc consts -- 1.4137 1.4511 1.4755 IR Inten -- 0.7778 5.6847 21.3471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.02 0.04 0.00 -0.02 -0.04 2 1 -0.01 -0.00 -0.00 -0.24 -0.11 -0.33 0.19 0.09 0.25 3 6 0.01 -0.01 0.01 -0.04 0.04 -0.02 -0.02 0.03 -0.02 4 1 -0.11 0.06 0.02 0.41 -0.19 -0.06 0.29 -0.14 -0.07 5 1 -0.01 0.08 -0.10 0.02 -0.30 0.34 0.03 -0.22 0.27 6 6 0.01 0.01 -0.00 -0.01 0.00 -0.01 0.02 0.02 0.01 7 6 -0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 8 6 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 0.01 -0.01 9 6 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.01 0.02 10 1 0.02 -0.01 0.02 -0.04 0.01 0.02 -0.13 0.03 -0.02 11 6 0.04 -0.04 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.01 12 1 -0.26 0.54 0.23 -0.10 0.01 0.10 0.05 -0.02 -0.04 13 1 0.13 -0.14 0.23 0.08 0.12 0.12 -0.04 -0.06 -0.06 14 1 -0.45 0.10 -0.36 0.08 0.03 -0.09 -0.03 -0.02 0.05 15 1 -0.01 -0.02 0.02 -0.00 0.01 0.01 -0.02 0.03 0.01 16 6 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.01 -0.02 17 1 0.03 0.06 0.03 -0.01 -0.02 -0.01 -0.02 0.25 0.12 18 1 0.06 -0.02 0.07 0.05 0.00 -0.01 0.23 -0.07 0.32 19 1 0.03 -0.05 -0.06 0.01 -0.06 -0.01 0.09 -0.29 -0.10 20 1 -0.16 -0.02 0.08 0.06 0.01 -0.01 -0.21 0.00 0.05 21 1 -0.05 -0.16 -0.05 0.02 0.05 0.04 -0.07 -0.20 -0.09 22 1 0.01 -0.01 -0.01 0.29 -0.10 -0.29 -0.22 0.13 0.20 23 1 -0.01 0.03 -0.04 -0.07 -0.09 -0.01 -0.01 -0.24 -0.07 24 8 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 0.01 -0.00 0.00 0.00 -0.00 26 1 0.03 -0.07 0.03 0.02 -0.09 0.02 -0.00 -0.00 -0.01 27 6 -0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.01 28 1 -0.02 0.07 -0.02 -0.06 0.19 -0.06 0.04 -0.04 0.03 29 1 0.02 -0.01 0.03 0.03 -0.01 0.09 -0.04 0.03 -0.01 30 1 0.04 0.02 -0.07 0.09 0.04 -0.18 -0.05 -0.03 0.06 31 1 -0.03 -0.01 0.07 -0.06 -0.03 0.08 -0.00 -0.01 0.00 32 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 -- 1526.0799 1532.2336 1551.7394 Red. masses -- 1.0616 1.1022 1.0558 Frc consts -- 1.4568 1.5246 1.4978 IR Inten -- 10.5479 52.8638 3.6588 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.00 -0.00 0.00 0.01 0.00 -0.00 2 1 -0.15 -0.05 -0.22 -0.04 -0.00 -0.06 -0.00 -0.01 -0.01 3 6 0.02 -0.02 0.02 -0.00 0.00 0.00 -0.01 0.00 -0.00 4 1 -0.21 0.09 0.04 0.01 -0.00 -0.00 0.04 -0.02 -0.00 5 1 -0.02 0.17 -0.19 -0.00 -0.01 0.00 0.01 -0.01 0.04 6 6 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 -0.01 -0.00 -0.02 0.00 -0.00 0.01 -0.01 -0.03 0.00 8 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.03 0.01 0.01 0.00 9 6 0.00 0.01 0.00 0.01 0.01 0.04 0.01 0.01 -0.00 10 1 -0.04 0.01 0.02 -0.07 0.03 -0.03 -0.14 0.01 0.03 11 6 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.05 -0.03 -0.05 -0.05 -0.02 0.06 0.02 0.03 -0.02 13 1 -0.05 -0.07 -0.07 0.04 0.06 0.06 -0.02 -0.06 -0.03 14 1 -0.04 -0.02 0.07 0.05 0.02 -0.05 -0.07 -0.01 0.02 15 1 -0.05 0.01 0.04 0.01 0.04 -0.00 0.00 0.04 -0.02 16 6 -0.02 0.01 -0.03 0.01 -0.00 0.01 -0.02 -0.05 0.01 17 1 -0.00 0.35 0.17 0.01 -0.07 -0.03 0.48 0.22 0.11 18 1 0.25 -0.09 0.43 -0.07 0.02 -0.08 -0.33 -0.02 0.09 19 1 0.11 -0.32 -0.15 -0.02 0.09 0.03 0.07 0.53 -0.41 20 1 0.25 0.01 -0.10 -0.02 -0.00 0.01 0.04 0.02 -0.04 21 1 0.07 0.25 0.08 -0.00 -0.02 -0.00 0.02 0.04 0.02 22 1 0.18 -0.08 -0.17 0.05 0.02 -0.07 0.00 -0.00 0.00 23 1 0.02 -0.10 0.01 0.00 -0.12 -0.14 -0.08 -0.27 -0.00 24 8 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.01 0.01 0.05 -0.04 0.00 -0.01 0.00 26 1 0.02 -0.02 0.01 0.14 -0.40 0.10 -0.01 0.05 -0.01 27 6 0.00 0.00 -0.00 0.01 0.03 -0.02 0.00 -0.00 0.00 28 1 0.03 -0.05 0.02 0.19 -0.39 0.16 -0.00 0.02 -0.01 29 1 -0.02 0.01 -0.02 -0.13 0.06 -0.20 0.00 0.00 0.02 30 1 -0.04 -0.02 0.06 -0.21 -0.09 0.42 0.00 -0.00 -0.02 31 1 -0.01 -0.01 0.03 -0.22 -0.10 0.37 0.02 0.00 -0.04 32 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 -- 1556.8167 1716.3078 2747.8433 Red. masses -- 1.0608 1.2594 1.1004 Frc consts -- 1.5149 2.1857 4.8953 IR Inten -- 32.2735 2684.6215 285.4559 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 0.00 0.00 0.00 2 1 0.01 -0.01 0.05 -0.04 0.03 -0.03 -0.00 0.00 0.00 3 6 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 0.12 -0.05 -0.02 -0.00 0.01 0.01 0.00 0.00 0.00 5 1 -0.00 -0.11 0.10 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 8 6 -0.00 -0.00 0.01 -0.05 -0.00 -0.06 0.00 0.00 0.00 9 6 -0.03 -0.05 -0.00 -0.04 0.01 0.09 -0.00 0.00 0.00 10 1 0.35 -0.02 -0.11 -0.03 0.06 -0.04 -0.00 -0.01 -0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 12 1 0.00 -0.02 -0.00 -0.02 -0.04 0.03 0.00 0.00 -0.00 13 1 0.00 -0.00 0.01 0.01 0.01 0.03 -0.01 0.00 0.01 14 1 0.02 -0.01 0.02 0.03 0.01 -0.01 -0.00 -0.00 -0.00 15 1 -0.01 0.03 0.01 0.00 0.06 0.00 0.00 -0.00 0.00 16 6 -0.02 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 17 1 0.20 0.16 0.08 0.00 0.00 0.00 -0.00 0.00 -0.00 18 1 0.00 -0.03 0.14 -0.04 0.00 -0.00 0.00 -0.00 -0.00 19 1 0.09 0.05 -0.24 -0.02 0.06 0.01 0.00 -0.00 0.00 20 1 0.01 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 22 1 -0.02 0.00 0.01 0.05 0.04 -0.06 -0.00 -0.00 -0.00 23 1 0.17 0.77 0.05 0.77 -0.06 -0.53 0.01 -0.00 -0.01 24 8 0.00 -0.01 -0.00 0.03 0.01 -0.00 -0.00 -0.00 0.00 25 6 -0.01 0.02 -0.01 -0.04 -0.05 0.00 0.06 -0.05 -0.04 26 1 0.03 -0.12 0.03 0.02 0.17 0.04 -0.30 0.05 0.56 27 6 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 28 1 0.00 -0.05 0.01 -0.02 0.01 -0.02 0.01 -0.00 -0.03 29 1 0.00 -0.01 -0.04 0.03 -0.00 0.05 -0.00 -0.00 0.00 30 1 -0.00 0.00 0.05 -0.01 -0.01 -0.03 0.02 -0.02 0.01 31 1 -0.05 -0.01 0.09 0.17 0.06 -0.06 -0.44 0.62 -0.09 32 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 -- 2770.0159 3010.0905 3019.1215 Red. masses -- 1.0506 1.0365 1.0634 Frc consts -- 4.7496 5.5332 5.7112 IR Inten -- 402.6959 91.8822 39.7464 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 -0.03 0.02 0.06 2 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.75 -0.21 -0.40 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 4 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.11 0.14 5 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 6 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 -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 -0.01 -0.00 10 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.10 0.03 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 0.01 -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 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 18 1 0.00 -0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 19 1 0.01 -0.00 0.01 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 20 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 21 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.01 0.02 22 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.34 -0.04 -0.27 23 1 -0.06 0.01 0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.00 24 8 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.03 -0.05 0.00 -0.00 0.00 0.00 -0.00 -0.00 26 1 -0.39 0.08 0.65 0.01 -0.00 -0.02 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.04 -0.02 -0.03 0.00 0.00 0.00 28 1 -0.00 -0.00 -0.00 -0.25 0.07 0.43 0.00 -0.00 -0.00 29 1 0.01 0.03 -0.02 0.40 0.58 -0.15 -0.00 -0.00 0.00 30 1 0.00 -0.01 0.00 0.28 -0.38 0.04 -0.00 0.00 -0.00 31 1 0.37 -0.52 0.03 -0.01 0.01 -0.00 -0.00 0.00 -0.00 32 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 -- 3032.2042 3034.1473 3042.5445 Red. masses -- 1.0620 1.0380 1.0608 Frc consts -- 5.7528 5.6300 5.7859 IR Inten -- 22.4443 61.1497 125.2737 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 2 1 -0.10 0.03 0.06 -0.06 0.02 0.03 0.11 -0.03 -0.06 3 6 -0.02 0.04 -0.03 -0.01 0.02 -0.01 0.02 -0.03 0.01 4 1 -0.14 -0.39 0.50 -0.05 -0.14 0.19 0.08 0.23 -0.30 5 1 0.33 -0.09 -0.14 0.18 -0.05 -0.08 -0.33 0.09 0.14 6 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 -0.03 -0.04 -0.00 7 6 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.00 -0.02 -0.01 -0.00 -0.01 -0.00 0.00 0.05 0.02 11 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 12 1 0.01 0.00 0.00 -0.03 -0.00 -0.03 -0.05 -0.01 -0.04 13 1 -0.01 0.00 0.01 0.10 -0.01 -0.05 0.13 -0.02 -0.07 14 1 0.00 -0.01 -0.00 -0.00 0.04 0.02 -0.00 0.05 0.02 15 1 -0.06 -0.00 -0.04 0.02 0.00 0.01 -0.19 -0.01 -0.12 16 6 -0.01 0.01 0.01 0.03 -0.02 -0.02 0.01 -0.00 -0.01 17 1 -0.01 0.05 -0.08 0.03 -0.24 0.43 0.01 -0.08 0.14 18 1 -0.01 -0.14 -0.02 0.05 0.57 0.09 0.01 0.15 0.02 19 1 0.10 0.02 0.05 -0.48 -0.10 -0.23 -0.11 -0.02 -0.05 20 1 -0.00 0.51 0.18 -0.00 -0.06 -0.03 0.00 0.56 0.21 21 1 0.24 -0.06 -0.11 -0.05 0.01 0.02 0.37 -0.09 -0.17 22 1 -0.04 -0.01 -0.04 -0.02 -0.00 -0.01 0.05 0.01 0.05 23 1 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 24 8 -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 0.01 -0.00 0.00 0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.00 0.00 0.00 0.01 -0.00 -0.02 0.00 -0.00 -0.00 29 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 30 1 0.00 -0.00 0.00 -0.01 0.01 -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 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 -- 3046.1728 3061.0018 3063.5852 Red. masses -- 1.0440 1.0848 1.0957 Frc consts -- 5.7075 5.9889 6.0589 IR Inten -- 22.6863 92.7517 71.1262 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 -0.06 0.00 -0.02 2 1 -0.01 0.00 0.00 0.02 -0.00 -0.01 0.26 -0.08 -0.16 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 -0.03 4 1 -0.01 -0.03 0.04 0.02 0.05 -0.06 -0.06 -0.19 0.23 5 1 0.04 -0.01 -0.02 -0.02 0.00 0.01 -0.23 0.07 0.09 6 6 0.00 0.01 -0.00 -0.00 -0.02 -0.01 -0.00 0.01 0.00 7 6 -0.00 0.00 -0.00 -0.06 -0.00 -0.04 -0.01 -0.00 -0.01 8 6 -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 -0.02 -0.00 0.00 0.04 0.01 10 1 -0.00 -0.05 -0.01 0.01 0.20 0.06 -0.02 -0.48 -0.14 11 6 -0.03 -0.02 0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 -0.29 -0.05 -0.24 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 13 1 0.72 -0.10 -0.39 -0.02 0.00 0.01 -0.02 0.00 0.01 14 1 -0.02 0.32 0.14 0.00 -0.00 -0.00 -0.00 0.01 0.01 15 1 0.05 0.00 0.03 0.77 0.01 0.51 0.10 0.00 0.06 16 6 -0.01 0.01 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 17 1 -0.00 0.03 -0.05 -0.00 0.03 -0.05 -0.00 -0.00 0.00 18 1 -0.01 -0.12 -0.02 -0.00 -0.02 -0.00 0.00 0.01 0.00 19 1 0.09 0.02 0.04 -0.12 -0.03 -0.06 -0.01 -0.00 -0.00 20 1 -0.00 -0.07 -0.03 0.00 0.23 0.08 -0.00 -0.07 -0.03 21 1 -0.06 0.01 0.03 0.02 -0.00 -0.01 0.07 -0.01 -0.03 22 1 -0.02 -0.00 -0.01 0.03 0.00 0.03 0.51 0.08 0.44 23 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 24 8 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 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 29 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 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 -- 3069.0150 3073.1912 3073.5676 Red. masses -- 1.0873 1.0989 1.1007 Frc consts -- 6.0339 6.1149 6.1264 IR Inten -- 37.2343 126.0978 22.4936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.02 0.01 -0.00 0.00 -0.04 0.00 -0.01 2 1 0.01 -0.01 -0.01 -0.03 0.01 0.01 0.22 -0.06 -0.13 3 6 0.02 0.01 -0.02 0.01 0.00 -0.00 -0.05 -0.00 0.03 4 1 -0.05 -0.17 0.21 -0.01 -0.02 0.02 0.05 0.18 -0.22 5 1 -0.18 0.06 0.07 -0.06 0.02 0.02 0.49 -0.15 -0.20 6 6 -0.01 0.02 0.01 -0.00 0.00 0.00 0.03 -0.03 -0.02 7 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 -0.00 -0.06 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 10 1 0.04 0.78 0.23 -0.00 -0.04 -0.01 0.01 0.12 0.04 11 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 1 0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 -0.00 -0.01 14 1 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 15 1 -0.11 -0.00 -0.07 0.02 0.00 0.02 -0.12 -0.00 -0.08 16 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 18 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.04 -0.01 19 1 0.05 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.00 -0.17 -0.06 -0.00 -0.03 -0.01 0.01 0.28 0.10 21 1 0.08 -0.02 -0.04 0.05 -0.01 -0.02 -0.42 0.09 0.19 22 1 0.29 0.04 0.25 -0.04 -0.01 -0.04 0.32 0.05 0.28 23 1 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 8 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 -0.01 0.00 0.02 -0.00 0.00 0.00 27 6 0.00 0.00 -0.00 0.04 0.06 -0.06 0.00 0.01 -0.01 28 1 -0.01 0.00 0.01 -0.30 0.11 0.54 -0.04 0.01 0.06 29 1 -0.01 -0.01 0.00 -0.37 -0.54 0.13 -0.05 -0.07 0.02 30 1 0.01 -0.01 0.00 0.24 -0.29 0.03 0.03 -0.04 0.00 31 1 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 32 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 -- 3086.5618 3089.7175 3106.0732 Red. masses -- 1.1019 1.1002 1.1011 Frc consts -- 6.1849 6.1881 6.2587 IR Inten -- 95.7748 93.8871 63.8405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 2 1 0.00 -0.00 -0.00 0.12 -0.04 -0.07 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.04 -0.00 0.03 0.00 0.00 -0.00 4 1 0.00 0.00 -0.00 0.05 0.15 -0.19 -0.00 -0.00 0.00 5 1 0.00 -0.00 -0.00 0.46 -0.14 -0.18 -0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 -0.05 0.04 0.03 0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 12 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.08 -0.01 -0.07 13 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.00 0.02 14 1 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.10 0.04 15 1 -0.00 -0.00 -0.00 0.04 -0.00 0.03 -0.03 0.00 -0.02 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.08 0.04 17 1 0.00 -0.00 0.00 -0.00 0.03 -0.06 -0.04 0.32 -0.62 18 1 0.00 0.00 0.00 0.00 -0.01 -0.00 0.06 0.66 0.12 19 1 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.08 -0.00 0.05 20 1 -0.00 -0.00 -0.00 -0.01 -0.33 -0.12 0.00 0.04 0.01 21 1 0.00 -0.00 -0.00 0.63 -0.13 -0.28 -0.03 0.01 0.02 22 1 0.00 0.00 0.00 0.09 0.01 0.08 0.00 0.00 0.00 23 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 24 8 -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 0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 0.06 -0.06 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 -0.28 0.07 0.52 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 1 0.07 0.07 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 1 -0.48 0.63 -0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 1 -0.02 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 32 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 -- 3117.9246 3119.9157 3151.7266 Red. masses -- 1.0902 1.1051 1.1044 Frc consts -- 6.2444 6.3381 6.4636 IR Inten -- 23.8940 9.2548 26.4344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 4 1 -0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 0.06 -0.02 -0.02 -0.00 0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 8 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.00 0.05 0.01 0.00 -0.00 -0.00 0.00 0.02 0.01 11 6 0.07 -0.04 -0.00 0.01 -0.01 -0.00 -0.04 -0.06 -0.06 12 1 -0.45 -0.08 -0.42 -0.07 -0.01 -0.06 0.50 0.07 0.44 13 1 -0.43 0.05 0.24 -0.08 0.01 0.04 -0.02 -0.01 -0.01 14 1 -0.01 0.51 0.21 -0.00 0.07 0.03 -0.04 0.69 0.28 15 1 -0.04 -0.00 -0.02 0.13 -0.00 0.08 0.01 0.00 0.00 16 6 0.01 0.02 0.00 -0.06 -0.02 -0.06 -0.00 0.00 -0.00 17 1 0.00 -0.02 0.04 0.02 -0.23 0.40 -0.00 -0.00 0.01 18 1 -0.01 -0.15 -0.02 0.03 0.34 0.05 -0.00 -0.00 -0.00 19 1 -0.12 -0.02 -0.06 0.70 0.14 0.32 0.00 0.00 0.00 20 1 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.02 -0.00 -0.01 -0.00 0.00 0.00 22 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 24 8 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 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 1 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 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 24 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 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 35 and mass 78.91834 Molecular mass: 235.06975 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1914.688455 5376.476251 5705.556870 X 0.998821 0.046953 0.012355 Y -0.046472 0.998246 -0.036692 Z -0.014056 0.036075 0.999250 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04524 0.01611 0.01518 Rotational constants (GHZ): 0.94258 0.33567 0.31631 1 imaginary frequencies ignored. Zero-point vibrational energy 739637.1 (Joules/Mol) 176.77751 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.83 74.35 81.65 151.88 158.84 (Kelvin) 181.02 211.07 235.25 267.49 344.29 381.92 397.37 428.37 446.03 493.32 519.48 590.92 619.92 622.37 766.94 811.95 906.02 1054.68 1150.00 1192.03 1221.70 1244.85 1264.57 1315.48 1356.73 1405.17 1453.21 1467.79 1495.08 1513.63 1523.75 1573.90 1608.48 1631.16 1642.75 1691.72 1705.88 1712.11 1732.35 1854.04 1872.09 1885.03 1920.23 1933.19 1953.49 1977.52 1991.77 2014.84 2020.99 2032.86 2052.76 2075.41 2080.70 2162.07 2163.28 2165.47 2167.02 2167.56 2171.57 2186.31 2195.69 2204.54 2232.61 2239.91 2469.38 3953.53 3985.44 4330.85 4343.84 4362.67 4365.46 4377.54 4382.76 4404.10 4407.82 4415.63 4421.64 4422.18 4440.87 4445.41 4468.95 4486.00 4488.86 4534.63 Zero-point correction= 0.281713 (Hartree/Particle) Thermal correction to Energy= 0.296474 Thermal correction to Enthalpy= 0.297418 Thermal correction to Gibbs Free Energy= 0.238469 Sum of electronic and zero-point Energies= -3039.847900 Sum of electronic and thermal Energies= -3039.833138 Sum of electronic and thermal Enthalpies= -3039.832194 Sum of electronic and thermal Free Energies= -3039.891144 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 186.040 53.628 124.069 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.266 Rotational 0.889 2.981 32.441 Vibrational 184.263 47.667 49.363 Vibration 1 0.593 1.984 5.989 Vibration 2 0.596 1.977 4.752 Vibration 3 0.596 1.975 4.567 Vibration 4 0.605 1.945 3.349 Vibration 5 0.606 1.941 3.262 Vibration 6 0.611 1.927 3.009 Vibration 7 0.617 1.906 2.715 Vibration 8 0.623 1.887 2.509 Vibration 9 0.632 1.859 2.268 Vibration 10 0.657 1.780 1.808 Vibration 11 0.671 1.736 1.626 Vibration 12 0.678 1.717 1.557 Vibration 13 0.691 1.678 1.430 Vibration 14 0.699 1.655 1.362 Vibration 15 0.722 1.590 1.199 Vibration 16 0.735 1.552 1.118 Vibration 17 0.775 1.447 0.924 Vibration 18 0.792 1.403 0.856 Vibration 19 0.793 1.399 0.850 Vibration 20 0.888 1.177 0.580 Vibration 21 0.920 1.108 0.515 Q Log10(Q) Ln(Q) Total Bot 0.205131-109 -109.687969 -252.565882 Total V=0 0.777772D+20 19.890852 45.800380 Vib (Bot) 0.527825-124 -124.277510 -286.159543 Vib (Bot) 1 0.747978D+01 0.873889 2.012203 Vib (Bot) 2 0.399998D+01 0.602058 1.386289 Vib (Bot) 3 0.364009D+01 0.561112 1.292009 Vib (Bot) 4 0.194202D+01 0.288254 0.663729 Vib (Bot) 5 0.185500D+01 0.268344 0.617884 Vib (Bot) 6 0.162205D+01 0.210063 0.483688 Vib (Bot) 7 0.138347D+01 0.140971 0.324597 Vib (Bot) 8 0.123510D+01 0.091703 0.211154 Vib (Bot) 9 0.107810D+01 0.032661 0.075204 Vib (Bot) 10 0.819686D+00 -0.086352 -0.198834 Vib (Bot) 11 0.729745D+00 -0.136829 -0.315060 Vib (Bot) 12 0.697519D+00 -0.156444 -0.360225 Vib (Bot) 13 0.639572D+00 -0.194110 -0.446956 Vib (Bot) 14 0.609967D+00 -0.214694 -0.494351 Vib (Bot) 15 0.540567D+00 -0.267151 -0.615137 Vib (Bot) 16 0.507291D+00 -0.294743 -0.678671 Vib (Bot) 17 0.430545D+00 -0.365981 -0.842703 Vib (Bot) 18 0.404121D+00 -0.393489 -0.906041 Vib (Bot) 19 0.401992D+00 -0.395782 -0.911323 Vib (Bot) 20 0.299170D+00 -0.524082 -1.206743 Vib (Bot) 21 0.274243D+00 -0.561864 -1.293740 Vib (V=0) 0.200129D+06 5.301311 12.206719 Vib (V=0) 1 0.799647D+01 0.902898 2.079000 Vib (V=0) 2 0.453111D+01 0.656204 1.510967 Vib (V=0) 3 0.417427D+01 0.620581 1.428939 Vib (V=0) 4 0.250535D+01 0.398869 0.918430 Vib (V=0) 5 0.242120D+01 0.384031 0.884264 Vib (V=0) 6 0.219736D+01 0.341901 0.787257 Vib (V=0) 7 0.197105D+01 0.294698 0.678568 Vib (V=0) 8 0.183247D+01 0.263037 0.605665 Vib (V=0) 9 0.168841D+01 0.227477 0.523785 Vib (V=0) 10 0.146015D+01 0.164397 0.378538 Vib (V=0) 11 0.138461D+01 0.141326 0.325416 Vib (V=0) 12 0.135822D+01 0.132969 0.306171 Vib (V=0) 13 0.131182D+01 0.117874 0.271416 Vib (V=0) 14 0.128871D+01 0.110154 0.253640 Vib (V=0) 15 0.123635D+01 0.092142 0.212164 Vib (V=0) 16 0.121228D+01 0.083603 0.192504 Vib (V=0) 17 0.115983D+01 0.064393 0.148269 Vib (V=0) 18 0.114289D+01 0.058006 0.133564 Vib (V=0) 19 0.114156D+01 0.057498 0.132395 Vib (V=0) 20 0.108267D+01 0.034496 0.079429 Vib (V=0) 21 0.107027D+01 0.029494 0.067912 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.141661D+09 8.151249 18.768944 Rotational 0.274342D+07 6.438293 14.824716 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007524 0.000005846 0.000002660 2 1 -0.000007066 0.000007102 0.000001331 3 6 -0.000006018 -0.000003838 0.000006489 4 1 -0.000010478 -0.000003226 0.000009867 5 1 -0.000005457 -0.000008649 0.000008441 6 6 -0.000002701 -0.000004625 0.000005813 7 6 0.000003304 -0.000002586 -0.000003225 8 6 0.000002152 0.000004224 -0.000003904 9 6 -0.000001624 0.000003067 -0.000001861 10 1 -0.000001830 0.000010339 -0.000001112 11 6 0.000007524 0.000003153 -0.000010648 12 1 0.000010533 0.000003328 -0.000009398 13 1 0.000009138 0.000002848 -0.000009319 14 1 0.000008080 0.000008643 -0.000009295 15 1 0.000004416 -0.000001859 -0.000001750 16 6 0.000005627 -0.000008935 0.000000060 17 1 0.000009781 -0.000008536 -0.000004450 18 1 0.000005368 -0.000013031 0.000001139 19 1 0.000009401 -0.000008640 0.000004337 20 1 -0.000001798 -0.000008780 0.000004881 21 1 -0.000002624 -0.000000637 0.000004536 22 1 -0.000010666 0.000011878 0.000006965 23 1 -0.000002774 0.000000914 0.000002310 24 8 -0.000001858 -0.000002111 0.000000639 25 6 0.000002124 -0.000003995 -0.000004088 26 1 0.000003026 -0.000002493 -0.000001573 27 6 -0.000003899 -0.000000377 -0.000002400 28 1 -0.000006861 0.000005580 0.000002803 29 1 -0.000001835 0.000003791 -0.000000416 30 1 -0.000005629 -0.000001040 0.000007377 31 1 0.000002317 0.000003588 -0.000002997 32 35 -0.000002148 0.000009056 -0.000003215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013031 RMS 0.000005857 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.133930D+01 0.340415D+01 0.113550D+02 x 0.932225D+00 0.236948D+01 0.790374D+01 y 0.798411D+00 0.202936D+01 0.676921D+01 z 0.535923D+00 0.136218D+01 0.454375D+01 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 0.206118D+03 0.305435D+02 0.339842D+02 aniso 0.122325D+03 0.181267D+02 0.201686D+02 xx 0.173494D+03 0.257092D+02 0.286054D+02 yx 0.120073D+02 0.177930D+01 0.197974D+01 yy 0.184383D+03 0.273227D+02 0.304006D+02 zx 0.244474D+02 0.362273D+01 0.403083D+01 zy 0.447233D+02 0.662731D+01 0.737388D+01 zz 0.260476D+03 0.385986D+02 0.429467D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.14267242 0.10820318 -0.01124911 1 -1.71938503 -0.98367392 0.78933703 6 2.25478868 -0.32751260 1.56159232 1 2.67489590 -2.35532929 1.70081129 1 3.85911282 0.55517783 0.58760507 6 1.95692855 0.79251887 4.22203359 6 1.25010837 3.62246426 4.20131123 6 -0.92543140 4.17677297 2.38269336 6 -0.83713319 2.91624369 -0.06157522 1 -2.54430865 3.28679351 -1.17618531 6 -1.91444036 6.85678792 2.40311403 1 -2.17716466 7.56729820 4.32505846 1 -0.53575568 8.07974219 1.44696154 1 -3.70337778 7.00302293 1.38187456 1 0.64098124 4.15233238 6.10829280 6 3.53816254 5.32629646 3.50779450 1 3.16184167 7.30247990 3.99841931 1 5.19570383 4.72081054 4.59446988 1 3.97657388 5.24318489 1.48604242 1 3.69992040 0.54091084 5.31940767 1 0.45629565 -0.23430514 5.21534257 1 0.14779549 -0.55581850 -1.95418251 1 0.86672843 3.90086499 -1.20735570 8 3.12198516 4.75847586 -2.82919345 6 2.25595036 6.42660947 -4.61659947 1 3.36264457 8.23143676 -4.65848268 6 2.31497672 5.33980742 -7.32224832 1 1.11144992 3.65305432 -7.44243124 1 1.65956621 6.70907397 -8.74313565 1 4.24574452 4.76232408 -7.81729265 1 0.26617576 7.06400149 -4.26890843 35 -4.41963422 2.24015898 4.65292001 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.133930D+01 0.340415D+01 0.113550D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.133930D+01 0.340415D+01 0.113550D+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 0.206118D+03 0.305435D+02 0.339842D+02 aniso 0.122325D+03 0.181267D+02 0.201686D+02 xx 0.208133D+03 0.308421D+02 0.343164D+02 yx 0.207837D+02 0.307983D+01 0.342678D+01 yy 0.174008D+03 0.257853D+02 0.286901D+02 zx -0.532547D+02 -0.789154D+01 -0.878052D+01 zy -0.273746D+02 -0.405649D+01 -0.451345D+01 zz 0.236212D+03 0.350030D+02 0.389461D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\Freq\RB3LYP\6-31G(d)\C10H20Br1O1(1-)\BESSELMAN\2 2-Oct-2020\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcAll) SCRF=(PCM ,Solvent=ethanol) Geom=Connectivity FREQ\\C10H20OBr(-1) E2 TS\\-1,1\C, -0.0704867295,0.0615514469,0.0160352049\H,-0.1500139793,0.1302370691,1 .1107701853\C,1.4068614344,0.0096943651,-0.3965331263\H,1.921541056,-0 .8129790143,0.1179100431\H,1.4648801022,-0.2006232847,-1.4721654368\C, 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IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 3 days 11 hours 53 minutes 17.0 seconds. Elapsed time: 0 days 7 hours 1 minutes 13.2 seconds. File lengths (MBytes): RWF= 389 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 22 16:12:05 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-13362/536156/Gau-26204.chk" ------------------- C10H20OBr(-1) E2 TS ------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0704867295,0.0615514469,0.0160352049 H,0,-0.1500139793,0.1302370691,1.1107701853 C,0,1.4068614344,0.0096943651,-0.3965331263 H,0,1.921541056,-0.8129790143,0.1179100431 H,0,1.4648801022,-0.2006232847,-1.4721654368 C,0,2.108069664,1.3379396053,-0.0767978331 C,0,1.4120199898,2.5596888968,-0.7135854015 C,0,-0.0976555868,2.5460369841,-0.4722142546 C,0,-0.7697281123,1.2633741134,-0.6246632169 H,0,-1.8291883037,1.3258003774,-0.3487636477 C,0,-0.8526938436,3.7658182188,-0.9490515104 H,0,-0.3471180384,4.6938792444,-0.6694465054 H,0,-0.9195546001,3.7308703423,-2.0451371593 H,0,-1.8708788234,3.7819485947,-0.5525012672 H,0,1.8205354196,3.466026008,-0.2525697447 C,0,1.6811857114,2.6548607078,-2.2407115908 H,0,1.42175111,3.6489725795,-2.6216239911 H,0,2.7500239716,2.4986385968,-2.4301302861 H,0,1.1012538572,1.9154975791,-2.8040850425 H,0,3.1549228541,1.3114246533,-0.4070615588 H,0,2.1156559209,1.4811781539,1.0102016296 H,0,-0.5814830413,-0.8591251975,-0.292898739 H,0,-0.7565260397,1.023500348,-1.805491899 O,0,-0.7079353037,0.4968224966,-3.2501582302 C,0,-1.9276155534,0.7274592651,-3.8358888922 H,0,-1.8430972312,1.2533458486,-4.8217527941 C,0,-2.7333390377,-0.5644708921,-4.0877084249 H,0,-2.9295799342,-1.0796746499,-3.1377435084 H,0,-3.6982567432,-0.3692532134,-4.5791268686 H,0,-2.156943153,-1.2514614151,-4.7215319593 H,0,-2.5881026091,1.4008745503,-3.2304323467 Br,0,-0.1669626542,3.0455003848,1.9064859629 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0998 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5348 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.531 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0974 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0983 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0975 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.5356 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.5436 calculate D2E/DX2 analytically ! ! R9 R(6,20) 1.098 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.5289 calculate D2E/DX2 analytically ! ! R12 R(7,15) 1.0958 calculate D2E/DX2 analytically ! ! R13 R(7,16) 1.5536 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.4561 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.5117 calculate D2E/DX2 analytically ! ! R16 R(8,32) 2.4316 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0966 calculate D2E/DX2 analytically ! ! R18 R(9,23) 1.205 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0932 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.0928 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.0957 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.0967 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0956 calculate D2E/DX2 analytically ! ! R25 R(23,24) 1.5384 calculate D2E/DX2 analytically ! ! R26 R(24,25) 1.3726 calculate D2E/DX2 analytically ! ! R27 R(25,26) 1.1205 calculate D2E/DX2 analytically ! ! R28 R(25,27) 1.5433 calculate D2E/DX2 analytically ! ! R29 R(25,31) 1.1209 calculate D2E/DX2 analytically ! ! R30 R(27,28) 1.0984 calculate D2E/DX2 analytically ! ! R31 R(27,29) 1.1003 calculate D2E/DX2 analytically ! ! R32 R(27,30) 1.0981 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.8346 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.5437 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 107.3953 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 110.7125 calculate D2E/DX2 analytically ! ! A5 A(3,1,22) 110.1339 calculate D2E/DX2 analytically ! ! A6 A(9,1,22) 109.1548 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 110.5162 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 108.7121 calculate D2E/DX2 analytically ! ! A9 A(1,3,6) 110.7537 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 106.9019 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 109.6557 calculate D2E/DX2 analytically ! ! A12 A(5,3,6) 110.2224 calculate D2E/DX2 analytically ! ! A13 A(3,6,7) 113.1294 calculate D2E/DX2 analytically ! ! A14 A(3,6,20) 110.5993 calculate D2E/DX2 analytically ! ! A15 A(3,6,21) 108.819 calculate D2E/DX2 analytically ! ! A16 A(7,6,20) 108.9621 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 107.9815 calculate D2E/DX2 analytically ! ! A18 A(20,6,21) 107.1426 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 111.9046 calculate D2E/DX2 analytically ! ! A20 A(6,7,15) 108.2385 calculate D2E/DX2 analytically ! ! A21 A(6,7,16) 112.0783 calculate D2E/DX2 analytically ! ! A22 A(8,7,15) 108.003 calculate D2E/DX2 analytically ! ! A23 A(8,7,16) 109.075 calculate D2E/DX2 analytically ! ! A24 A(15,7,16) 107.3542 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 116.5575 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 115.8597 calculate D2E/DX2 analytically ! ! A27 A(7,8,32) 100.4134 calculate D2E/DX2 analytically ! ! A28 A(9,8,11) 116.566 calculate D2E/DX2 analytically ! ! A29 A(9,8,32) 105.6769 calculate D2E/DX2 analytically ! ! A30 A(11,8,32) 97.3883 calculate D2E/DX2 analytically ! ! A31 A(1,9,8) 115.906 calculate D2E/DX2 analytically ! ! A32 A(1,9,10) 112.3754 calculate D2E/DX2 analytically ! ! A33 A(1,9,23) 104.408 calculate D2E/DX2 analytically ! ! A34 A(8,9,10) 111.6819 calculate D2E/DX2 analytically ! ! A35 A(8,9,23) 105.8366 calculate D2E/DX2 analytically ! ! A36 A(10,9,23) 105.5731 calculate D2E/DX2 analytically ! ! A37 A(8,11,12) 111.9213 calculate D2E/DX2 analytically ! ! A38 A(8,11,13) 108.6272 calculate D2E/DX2 analytically ! ! A39 A(8,11,14) 111.2723 calculate D2E/DX2 analytically ! ! A40 A(12,11,13) 108.078 calculate D2E/DX2 analytically ! ! A41 A(12,11,14) 108.9991 calculate D2E/DX2 analytically ! ! A42 A(13,11,14) 107.8056 calculate D2E/DX2 analytically ! ! A43 A(7,16,17) 110.871 calculate D2E/DX2 analytically ! ! A44 A(7,16,18) 109.2633 calculate D2E/DX2 analytically ! ! A45 A(7,16,19) 111.8639 calculate D2E/DX2 analytically ! ! A46 A(17,16,18) 107.4546 calculate D2E/DX2 analytically ! ! A47 A(17,16,19) 107.9488 calculate D2E/DX2 analytically ! ! A48 A(18,16,19) 109.3258 calculate D2E/DX2 analytically ! ! A49 A(23,24,25) 108.3693 calculate D2E/DX2 analytically ! ! A50 A(24,25,26) 112.7859 calculate D2E/DX2 analytically ! ! A51 A(24,25,27) 113.1353 calculate D2E/DX2 analytically ! ! A52 A(24,25,31) 113.2086 calculate D2E/DX2 analytically ! ! A53 A(26,25,27) 106.78 calculate D2E/DX2 analytically ! ! A54 A(26,25,31) 103.7526 calculate D2E/DX2 analytically ! ! A55 A(27,25,31) 106.4661 calculate D2E/DX2 analytically ! ! A56 A(25,27,28) 110.1713 calculate D2E/DX2 analytically ! ! A57 A(25,27,29) 112.4699 calculate D2E/DX2 analytically ! ! A58 A(25,27,30) 110.1117 calculate D2E/DX2 analytically ! ! A59 A(28,27,29) 108.2293 calculate D2E/DX2 analytically ! ! A60 A(28,27,30) 107.4296 calculate D2E/DX2 analytically ! ! A61 A(29,27,30) 108.271 calculate D2E/DX2 analytically ! ! A62 L(9,23,24,5,-1) 174.7369 calculate D2E/DX2 analytically ! ! A63 L(9,23,24,5,-2) 173.1607 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 55.0662 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 172.0987 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) -66.6606 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,4) 176.1697 calculate D2E/DX2 analytically ! ! D5 D(9,1,3,5) -66.7978 calculate D2E/DX2 analytically ! ! D6 D(9,1,3,6) 54.4429 calculate D2E/DX2 analytically ! ! D7 D(22,1,3,4) -63.0163 calculate D2E/DX2 analytically ! ! D8 D(22,1,3,5) 54.0162 calculate D2E/DX2 analytically ! ! D9 D(22,1,3,6) 175.2569 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,8) 71.2834 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,10) -58.8161 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,23) -172.7395 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,8) -49.9921 calculate D2E/DX2 analytically ! ! D14 D(3,1,9,10) 179.9085 calculate D2E/DX2 analytically ! ! D15 D(3,1,9,23) 65.9851 calculate D2E/DX2 analytically ! ! D16 D(22,1,9,8) -171.3853 calculate D2E/DX2 analytically ! ! D17 D(22,1,9,10) 58.5152 calculate D2E/DX2 analytically ! ! D18 D(22,1,9,23) -55.4082 calculate D2E/DX2 analytically ! ! D19 D(1,3,6,7) -55.3363 calculate D2E/DX2 analytically ! ! D20 D(1,3,6,20) -177.8856 calculate D2E/DX2 analytically ! ! D21 D(1,3,6,21) 64.6783 calculate D2E/DX2 analytically ! ! D22 D(4,3,6,7) -177.5671 calculate D2E/DX2 analytically ! ! D23 D(4,3,6,20) 59.8836 calculate D2E/DX2 analytically ! ! D24 D(4,3,6,21) -57.5525 calculate D2E/DX2 analytically ! ! D25 D(5,3,6,7) 65.0085 calculate D2E/DX2 analytically ! ! D26 D(5,3,6,20) -57.5408 calculate D2E/DX2 analytically ! ! D27 D(5,3,6,21) -174.9769 calculate D2E/DX2 analytically ! ! D28 D(3,6,7,8) 47.8775 calculate D2E/DX2 analytically ! ! D29 D(3,6,7,15) 166.7745 calculate D2E/DX2 analytically ! ! D30 D(3,6,7,16) -75.0243 calculate D2E/DX2 analytically ! ! D31 D(20,6,7,8) 171.3335 calculate D2E/DX2 analytically ! ! D32 D(20,6,7,15) -69.7696 calculate D2E/DX2 analytically ! ! D33 D(20,6,7,16) 48.4316 calculate D2E/DX2 analytically ! ! D34 D(21,6,7,8) -72.6147 calculate D2E/DX2 analytically ! ! D35 D(21,6,7,15) 46.2822 calculate D2E/DX2 analytically ! ! D36 D(21,6,7,16) 164.4834 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,9) -42.4149 calculate D2E/DX2 analytically ! ! D38 D(6,7,8,11) 174.6557 calculate D2E/DX2 analytically ! ! D39 D(6,7,8,32) 71.1011 calculate D2E/DX2 analytically ! ! D40 D(15,7,8,9) -161.451 calculate D2E/DX2 analytically ! ! D41 D(15,7,8,11) 55.6196 calculate D2E/DX2 analytically ! ! D42 D(15,7,8,32) -47.9351 calculate D2E/DX2 analytically ! ! D43 D(16,7,8,9) 82.1749 calculate D2E/DX2 analytically ! ! D44 D(16,7,8,11) -60.7545 calculate D2E/DX2 analytically ! ! D45 D(16,7,8,32) -164.3091 calculate D2E/DX2 analytically ! ! D46 D(6,7,16,17) -164.4937 calculate D2E/DX2 analytically ! ! D47 D(6,7,16,18) -46.2449 calculate D2E/DX2 analytically ! ! D48 D(6,7,16,19) 74.9513 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,17) 71.0184 calculate D2E/DX2 analytically ! ! D50 D(8,7,16,18) -170.7328 calculate D2E/DX2 analytically ! ! D51 D(8,7,16,19) -49.5366 calculate D2E/DX2 analytically ! ! D52 D(15,7,16,17) -45.7689 calculate D2E/DX2 analytically ! ! D53 D(15,7,16,18) 72.4799 calculate D2E/DX2 analytically ! ! D54 D(15,7,16,19) -166.3239 calculate D2E/DX2 analytically ! ! D55 D(7,8,9,1) 44.5645 calculate D2E/DX2 analytically ! ! D56 D(7,8,9,10) 174.9953 calculate D2E/DX2 analytically ! ! D57 D(7,8,9,23) -70.6059 calculate D2E/DX2 analytically ! ! D58 D(11,8,9,1) -172.77 calculate D2E/DX2 analytically ! ! D59 D(11,8,9,10) -42.3393 calculate D2E/DX2 analytically ! ! D60 D(11,8,9,23) 72.0596 calculate D2E/DX2 analytically ! ! D61 D(32,8,9,1) -65.9325 calculate D2E/DX2 analytically ! ! D62 D(32,8,9,10) 64.4983 calculate D2E/DX2 analytically ! ! D63 D(32,8,9,23) 178.8971 calculate D2E/DX2 analytically ! ! D64 D(7,8,11,12) -45.3485 calculate D2E/DX2 analytically ! ! D65 D(7,8,11,13) 73.9023 calculate D2E/DX2 analytically ! ! D66 D(7,8,11,14) -167.5746 calculate D2E/DX2 analytically ! ! D67 D(9,8,11,12) 171.7253 calculate D2E/DX2 analytically ! ! D68 D(9,8,11,13) -69.0239 calculate D2E/DX2 analytically ! ! D69 D(9,8,11,14) 49.4992 calculate D2E/DX2 analytically ! ! D70 D(32,8,11,12) 60.042 calculate D2E/DX2 analytically ! ! D71 D(32,8,11,13) 179.2928 calculate D2E/DX2 analytically ! ! D72 D(32,8,11,14) -62.1841 calculate D2E/DX2 analytically ! ! D73 D(1,9,24,25) 135.2772 calculate D2E/DX2 analytically ! ! D74 D(8,9,24,25) -102.5001 calculate D2E/DX2 analytically ! ! D75 D(10,9,24,25) 18.3428 calculate D2E/DX2 analytically ! ! D76 D(23,24,25,26) 128.5965 calculate D2E/DX2 analytically ! ! D77 D(23,24,25,27) -110.0711 calculate D2E/DX2 analytically ! ! D78 D(23,24,25,31) 11.1659 calculate D2E/DX2 analytically ! ! D79 D(24,25,27,28) 60.5321 calculate D2E/DX2 analytically ! ! D80 D(24,25,27,29) -178.6321 calculate D2E/DX2 analytically ! ! D81 D(24,25,27,30) -57.7848 calculate D2E/DX2 analytically ! ! D82 D(26,25,27,28) -174.8065 calculate D2E/DX2 analytically ! ! D83 D(26,25,27,29) -53.9707 calculate D2E/DX2 analytically ! ! D84 D(26,25,27,30) 66.8766 calculate D2E/DX2 analytically ! ! D85 D(31,25,27,28) -64.4387 calculate D2E/DX2 analytically ! ! D86 D(31,25,27,29) 56.3972 calculate D2E/DX2 analytically ! ! D87 D(31,25,27,30) 177.2445 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 -0.070487 0.061551 0.016035 2 1 0 -0.150014 0.130237 1.110770 3 6 0 1.406861 0.009694 -0.396533 4 1 0 1.921541 -0.812979 0.117910 5 1 0 1.464880 -0.200623 -1.472165 6 6 0 2.108070 1.337940 -0.076798 7 6 0 1.412020 2.559689 -0.713585 8 6 0 -0.097656 2.546037 -0.472214 9 6 0 -0.769728 1.263374 -0.624663 10 1 0 -1.829188 1.325800 -0.348764 11 6 0 -0.852694 3.765818 -0.949052 12 1 0 -0.347118 4.693879 -0.669447 13 1 0 -0.919555 3.730870 -2.045137 14 1 0 -1.870879 3.781949 -0.552501 15 1 0 1.820535 3.466026 -0.252570 16 6 0 1.681186 2.654861 -2.240712 17 1 0 1.421751 3.648973 -2.621624 18 1 0 2.750024 2.498639 -2.430130 19 1 0 1.101254 1.915498 -2.804085 20 1 0 3.154923 1.311425 -0.407062 21 1 0 2.115656 1.481178 1.010202 22 1 0 -0.581483 -0.859125 -0.292899 23 1 0 -0.756526 1.023500 -1.805492 24 8 0 -0.707935 0.496822 -3.250158 25 6 0 -1.927616 0.727459 -3.835889 26 1 0 -1.843097 1.253346 -4.821753 27 6 0 -2.733339 -0.564471 -4.087708 28 1 0 -2.929580 -1.079675 -3.137744 29 1 0 -3.698257 -0.369253 -4.579127 30 1 0 -2.156943 -1.251461 -4.721532 31 1 0 -2.588103 1.400875 -3.230432 32 35 0 -0.166963 3.045500 1.906486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099767 0.000000 3 C 1.534751 2.170335 0.000000 4 H 2.177925 2.483298 1.098334 0.000000 5 H 2.154258 3.064132 1.097536 1.764046 0.000000 6 C 2.526637 2.822730 1.535630 2.167753 2.174378 7 C 2.995140 3.416205 2.569634 3.510824 2.863138 8 C 2.532152 2.888714 2.949972 3.963381 3.314448 9 C 1.530951 2.163279 2.522161 3.479308 2.802681 10 H 2.196460 2.525715 3.493771 4.342825 3.800380 11 C 3.907024 4.237225 4.418069 5.458953 4.623576 12 H 4.690935 4.902535 5.009243 6.007681 5.280516 13 H 4.293396 4.849382 4.687991 5.779028 4.633624 14 H 4.172050 4.366102 4.999781 5.995437 5.275789 15 H 3.903660 4.107219 3.483975 4.296201 3.880492 16 C 3.858305 4.578149 3.236225 4.200807 2.965003 17 H 4.696127 5.364952 4.265630 5.259643 4.017773 18 H 4.458520 5.153399 3.483453 4.259778 3.139316 19 H 3.572558 4.480951 3.085739 4.081116 2.526698 20 H 3.484890 3.823823 2.179525 2.511955 2.505390 21 H 2.789790 2.639776 2.155587 2.469215 3.068242 22 H 1.097362 1.770675 2.172349 2.536932 2.451917 23 H 2.171165 3.109720 2.773664 3.774146 2.558169 24 O 3.356162 4.411730 3.585085 4.469184 2.892891 25 C 4.327780 5.290177 4.843872 5.729004 4.237635 26 H 5.288357 6.270784 5.629518 6.545416 4.927116 27 C 4.931876 5.846398 5.576352 6.278287 4.959687 28 H 4.407168 5.219171 5.244586 5.848400 4.781021 29 H 5.870419 6.724169 6.610592 7.337655 6.028236 30 H 5.340585 6.320807 5.744287 6.344013 4.977976 31 H 4.321079 5.138564 5.091768 6.037336 4.699252 32 Br 3.533704 3.021955 4.122734 4.738007 4.961403 6 7 8 9 10 6 C 0.000000 7 C 1.543585 0.000000 8 C 2.545796 1.528910 0.000000 9 C 2.930433 2.539363 1.456072 0.000000 10 H 3.946658 3.487264 2.121891 1.096574 0.000000 11 C 3.927027 2.576649 1.511728 2.524745 2.695844 12 H 4.200180 2.766095 2.171257 3.456728 3.693687 13 H 4.332088 2.929323 2.133878 2.851093 3.080500 14 H 4.693773 3.506749 2.162925 2.749720 2.464936 15 H 2.154605 1.095841 2.138710 3.420467 4.232057 16 C 2.568858 1.553584 2.510717 3.248819 4.203403 17 H 3.505431 2.197099 2.853949 3.805458 4.596915 18 H 2.701389 2.177271 3.456148 4.144182 5.164961 19 H 2.964009 2.209468 2.696773 2.945457 3.868312 20 H 1.098034 2.165602 3.479623 3.930972 4.984473 21 H 1.096423 2.151681 2.868838 3.323502 4.175251 22 H 3.479581 3.979864 3.444034 2.156503 2.516702 23 H 3.360530 2.873104 2.128346 1.205019 1.834134 24 O 4.325226 3.896643 3.505523 2.735808 3.219084 25 C 5.548892 4.925344 4.239137 3.455413 3.539455 26 H 6.175231 5.401792 4.861697 4.332180 4.473598 27 C 6.568547 6.191049 5.449210 4.380578 4.286061 28 H 6.371198 6.162061 5.317013 4.058375 3.843902 29 H 7.543136 7.045285 6.191121 5.184548 4.925708 30 H 6.816809 6.582249 6.059568 5.003309 5.086335 31 H 5.657155 4.866040 3.888636 3.180476 2.980873 32 Br 3.467701 3.097414 2.431560 3.153731 3.287326 11 12 13 14 15 11 C 0.000000 12 H 1.093199 0.000000 13 H 1.098679 1.774146 0.000000 14 H 1.092801 1.779646 1.770759 0.000000 15 H 2.778690 2.525892 3.285047 3.717029 0.000000 16 C 3.053385 3.277268 2.821329 4.091154 2.151770 17 H 2.825642 2.834030 2.412624 3.891062 2.409339 18 H 4.096207 4.184660 3.890041 5.150254 2.557647 19 H 3.268447 3.791288 2.820505 4.169753 3.071113 20 H 4.730623 4.875873 5.013818 5.602082 2.539048 21 H 4.227216 4.382684 4.858880 4.860869 2.370930 22 H 4.679123 5.570689 4.924702 4.823847 4.947550 23 H 2.874551 3.863922 2.722841 3.228127 3.875403 24 O 4.000298 4.940197 3.457734 4.407022 4.918828 25 C 4.326767 5.315714 3.639156 4.484836 5.864176 26 H 4.721359 5.596148 3.834143 4.961967 6.260638 27 C 5.669162 6.710351 5.090370 5.668588 7.189643 28 H 5.708120 6.789368 5.326850 5.607112 7.179918 29 H 6.194634 7.221568 5.563569 6.065105 7.992842 30 H 6.411378 7.419025 5.789460 6.542008 7.618835 31 H 3.716087 4.735456 3.101267 3.654482 5.706891 32 Br 3.023769 3.063501 4.080619 3.080958 2.964542 16 17 18 19 20 16 C 0.000000 17 H 1.095746 0.000000 18 H 1.096677 1.767554 0.000000 19 H 1.095613 1.772271 1.788390 0.000000 20 H 2.709058 3.656816 2.380384 3.213749 0.000000 21 H 3.483494 4.286140 3.643286 3.970696 1.765652 22 H 4.611046 5.455168 5.190499 4.103193 4.322621 23 H 2.965332 3.507715 3.855139 2.290020 4.163885 24 O 3.374020 3.855732 4.078872 2.341962 4.865023 25 C 4.391231 4.607378 5.195531 3.413225 6.158739 26 H 4.587656 4.608560 5.326103 3.630238 6.668814 27 C 5.767454 6.096498 6.495958 4.743631 7.192897 28 H 6.000882 6.446748 6.750033 5.032892 7.084854 29 H 6.599383 6.796502 7.377216 5.604120 8.197370 30 H 6.012076 6.421131 6.587268 4.931742 7.307459 31 H 4.558383 4.637189 5.508281 3.749395 6.400138 32 Br 4.557137 4.836525 5.254913 5.007470 4.403912 21 22 23 24 25 21 H 0.000000 22 H 3.801269 0.000000 23 H 4.048089 2.421334 0.000000 24 O 5.205025 3.255759 1.538444 0.000000 25 C 6.356157 4.108784 2.362542 1.372550 0.000000 26 H 7.052328 5.154098 3.214233 2.081065 1.120548 27 C 7.327081 4.372400 3.411445 2.435178 1.543272 28 H 7.015541 3.695314 3.304603 2.726479 2.181071 29 H 8.274435 5.322218 4.276283 3.385006 2.211414 30 H 7.653443 4.716863 3.954732 2.705746 2.180156 31 H 6.333622 4.214644 2.351072 2.086319 1.120852 32 Br 2.908742 4.500580 4.267886 5.777490 6.438019 26 27 28 29 30 26 H 0.000000 27 C 2.153093 0.000000 28 H 3.075600 1.098353 0.000000 29 H 2.476552 1.100304 1.781333 0.000000 30 H 2.526381 1.098144 1.770555 1.781634 0.000000 31 H 1.763264 2.149093 2.505658 2.486920 3.073136 32 Br 7.161735 7.453090 7.077667 8.135954 8.145829 31 32 31 H 0.000000 32 Br 5.912245 0.000000 Stoichiometry C10H20BrO(1-) Framework group C1[X(C10H20BrO)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256813 0.526521 -1.768313 2 1 0 0.672396 0.259255 -2.292362 3 6 0 -0.185656 1.983943 -1.292584 4 1 0 0.032988 2.653671 -2.135198 5 1 0 -1.168681 2.274767 -0.900579 6 6 0 0.888735 2.150517 -0.208104 7 6 0 0.691623 1.199699 0.991790 8 6 0 0.437218 -0.239615 0.543213 9 6 0 -0.467105 -0.420109 -0.583627 10 1 0 -0.523645 -1.470466 -0.893510 11 6 0 0.356321 -1.269658 1.646748 12 1 0 1.159032 -1.147468 2.378737 13 1 0 -0.602697 -1.149629 2.169217 14 1 0 0.393017 -2.285149 1.244698 15 1 0 1.608385 1.210354 1.592040 16 6 0 -0.471671 1.657110 1.914366 17 1 0 -0.424637 1.147949 2.883491 18 1 0 -0.381509 2.733565 2.103613 19 1 0 -1.451107 1.447838 1.470206 20 1 0 0.911801 3.185795 0.157061 21 1 0 1.870899 1.941085 -0.648144 22 1 0 -1.082543 0.401424 -2.480157 23 1 0 -1.565401 -0.144917 -0.171214 24 8 0 -3.003907 0.298658 0.146204 25 6 0 -3.758837 -0.821967 0.387398 26 1 0 -4.328370 -0.762520 1.350583 27 6 0 -4.791005 -1.108417 -0.723576 28 1 0 -4.280347 -1.269846 -1.682506 29 1 0 -5.406147 -1.994795 -0.507698 30 1 0 -5.460402 -0.246869 -0.848328 31 1 0 -3.144576 -1.752957 0.498078 32 35 0 2.644170 -0.839099 -0.282901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9425769 0.3356736 0.3163129 Standard basis: 6-31G(d) (6D, 7F) There are 235 symmetry adapted cartesian basis functions of A symmetry. There are 235 symmetry adapted basis functions of A symmetry. 235 basis functions, 471 primitive gaussians, 235 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1075.2977199546 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 235 RedAO= T EigKep= 7.39D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Initial guess from the checkpoint file: "/scratch/webmo-13362/536156/Gau-26204.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= 14731968. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 5.09D-15 for 1563 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 894 717. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -3040.12961244 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 235 NBasis= 235 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 235 NOA= 62 NOB= 62 NVA= 173 NVB= 173 **** Warning!!: The largest alpha MO coefficient is 0.19763496D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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= 24.8520, EpsInf= 1.8526) 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=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=397262588. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 3.51D+02 1.51D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.46D+01 1.20D+00. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 8.96D-01 1.20D-01. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 2.76D-03 6.53D-03. 96 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 3.68D-06 2.92D-04. 54 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 2.79D-09 5.46D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 1.77D-12 1.25D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.01D-09 XBig12= 1.29D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 539 with 99 vectors. Isotropic polarizability for W= 0.000000 206.12 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83094 -61.79253 -56.31160 -56.30969 -56.30966 Alpha occ. eigenvalues -- -19.01909 -10.23466 -10.18205 -10.17880 -10.17331 Alpha occ. eigenvalues -- -10.16366 -10.16255 -10.16121 -10.15937 -10.14573 Alpha occ. eigenvalues -- -10.14387 -8.50192 -6.45086 -6.44532 -6.44519 Alpha occ. eigenvalues -- -2.56727 -2.56581 -2.56571 -2.56130 -2.56130 Alpha occ. eigenvalues -- -0.88148 -0.83187 -0.75736 -0.74269 -0.68860 Alpha occ. eigenvalues -- -0.68175 -0.67293 -0.64688 -0.58648 -0.57102 Alpha occ. eigenvalues -- -0.54748 -0.49108 -0.46546 -0.43947 -0.43284 Alpha occ. eigenvalues -- -0.41698 -0.41410 -0.40279 -0.39457 -0.38528 Alpha occ. eigenvalues -- -0.37369 -0.36793 -0.36681 -0.34438 -0.34090 Alpha occ. eigenvalues -- -0.33863 -0.33105 -0.31535 -0.30674 -0.29028 Alpha occ. eigenvalues -- -0.28750 -0.28588 -0.24904 -0.23154 -0.22843 Alpha occ. eigenvalues -- -0.16559 -0.15768 Alpha virt. eigenvalues -- -0.02831 0.09351 0.12262 0.12530 0.13749 Alpha virt. eigenvalues -- 0.14828 0.15618 0.16321 0.16482 0.17482 Alpha virt. eigenvalues -- 0.17598 0.18307 0.19034 0.19272 0.19589 Alpha virt. eigenvalues -- 0.20380 0.20891 0.21381 0.22222 0.22793 Alpha virt. eigenvalues -- 0.23879 0.24843 0.26276 0.26634 0.27748 Alpha virt. eigenvalues -- 0.27799 0.29184 0.30377 0.30787 0.32669 Alpha virt. eigenvalues -- 0.33685 0.35477 0.45656 0.47649 0.48309 Alpha virt. eigenvalues -- 0.50225 0.51046 0.51678 0.53612 0.54195 Alpha virt. eigenvalues -- 0.54547 0.55132 0.56583 0.57648 0.57816 Alpha virt. eigenvalues -- 0.58729 0.60122 0.61932 0.62616 0.64725 Alpha virt. eigenvalues -- 0.65145 0.66415 0.66749 0.68588 0.69186 Alpha virt. eigenvalues -- 0.70099 0.72059 0.72817 0.74546 0.78802 Alpha virt. eigenvalues -- 0.79954 0.81070 0.83874 0.84734 0.86417 Alpha virt. eigenvalues -- 0.86937 0.87448 0.88175 0.88697 0.89735 Alpha virt. eigenvalues -- 0.90762 0.91178 0.91363 0.92774 0.92814 Alpha virt. eigenvalues -- 0.93211 0.94099 0.95332 0.96345 0.96743 Alpha virt. eigenvalues -- 0.97962 0.99838 1.00320 1.01201 1.02263 Alpha virt. eigenvalues -- 1.03158 1.03962 1.06084 1.08077 1.13196 Alpha virt. eigenvalues -- 1.16003 1.19502 1.24774 1.25450 1.32010 Alpha virt. eigenvalues -- 1.37658 1.39964 1.41394 1.42879 1.45977 Alpha virt. eigenvalues -- 1.50524 1.53191 1.54026 1.55770 1.57479 Alpha virt. eigenvalues -- 1.63152 1.65319 1.67508 1.69985 1.70172 Alpha virt. eigenvalues -- 1.75436 1.77859 1.79109 1.82724 1.85224 Alpha virt. eigenvalues -- 1.87521 1.88752 1.90689 1.92011 1.94065 Alpha virt. eigenvalues -- 1.95966 1.97142 1.98769 1.99936 2.00657 Alpha virt. eigenvalues -- 2.03044 2.04699 2.06721 2.10383 2.14459 Alpha virt. eigenvalues -- 2.16993 2.19047 2.19481 2.20449 2.22780 Alpha virt. eigenvalues -- 2.24037 2.24958 2.28988 2.31093 2.32156 Alpha virt. eigenvalues -- 2.34417 2.35920 2.37386 2.38168 2.41900 Alpha virt. eigenvalues -- 2.44104 2.47556 2.48461 2.51337 2.53780 Alpha virt. eigenvalues -- 2.57571 2.62384 2.66486 2.72439 2.72668 Alpha virt. eigenvalues -- 2.75199 2.76081 2.85497 2.86718 2.93981 Alpha virt. eigenvalues -- 3.97406 4.15360 4.20495 4.24878 4.27625 Alpha virt. eigenvalues -- 4.40906 4.43635 4.46108 4.58022 4.67801 Alpha virt. eigenvalues -- 4.69299 8.73304 73.85044 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.008826 0.364357 0.382547 -0.033272 -0.039424 -0.045471 2 H 0.364357 0.619104 -0.038612 -0.004067 0.005669 -0.004538 3 C 0.382547 -0.038612 5.012520 0.362979 0.369757 0.379468 4 H -0.033272 -0.004067 0.362979 0.624431 -0.037157 -0.032919 5 H -0.039424 0.005669 0.369757 -0.037157 0.599802 -0.040025 6 C -0.045471 -0.004538 0.379468 -0.032919 -0.040025 5.049182 7 C -0.015413 -0.000773 -0.038951 0.004742 -0.004440 0.383699 8 C -0.029381 -0.008514 -0.018749 0.000321 -0.000563 -0.033658 9 C 0.362032 -0.040374 -0.039007 0.004719 -0.003253 -0.017339 10 H -0.036610 -0.002929 0.004548 -0.000168 0.000075 0.000130 11 C 0.004801 0.000043 0.000217 0.000007 -0.000046 0.004673 12 H -0.000179 0.000007 0.000009 -0.000000 0.000001 0.000034 13 H 0.000004 -0.000018 0.000002 -0.000000 -0.000016 -0.000044 14 H -0.000037 0.000017 0.000003 -0.000000 0.000001 -0.000133 15 H 0.000023 -0.000015 0.004899 -0.000158 0.000019 -0.039958 16 C 0.000254 0.000024 -0.003134 -0.000041 0.003463 -0.047525 17 H -0.000014 0.000001 -0.000004 0.000002 -0.000062 0.004620 18 H -0.000006 0.000002 -0.000320 -0.000044 0.000362 -0.006251 19 H -0.000275 -0.000044 0.001984 -0.000032 -0.000202 -0.002823 20 H 0.005040 -0.000029 -0.034052 -0.002609 -0.003979 0.360126 21 H -0.003947 0.003822 -0.037843 -0.004509 0.005352 0.364341 22 H 0.356709 -0.039349 -0.033272 -0.002073 -0.004350 0.005118 23 H -0.027048 0.003469 -0.003210 0.000039 0.001494 -0.000350 24 O 0.001410 -0.000031 -0.002365 0.000005 0.006107 0.000024 25 C -0.000064 -0.000007 0.000183 -0.000001 -0.000409 0.000002 26 H -0.000005 0.000000 -0.000004 -0.000000 0.000014 0.000000 27 C 0.000008 -0.000001 0.000003 0.000000 -0.000004 -0.000000 28 H -0.000096 0.000001 -0.000004 -0.000000 0.000006 0.000000 29 H -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000000 30 H 0.000004 0.000000 -0.000002 0.000000 0.000007 -0.000000 31 H 0.000031 0.000009 -0.000021 0.000000 0.000041 -0.000001 32 Br -0.011088 0.016266 -0.000831 -0.000036 -0.000002 -0.014447 7 8 9 10 11 12 1 C -0.015413 -0.029381 0.362032 -0.036610 0.004801 -0.000179 2 H -0.000773 -0.008514 -0.040374 -0.002929 0.000043 0.000007 3 C -0.038951 -0.018749 -0.039007 0.004548 0.000217 0.000009 4 H 0.004742 0.000321 0.004719 -0.000168 0.000007 -0.000000 5 H -0.004440 -0.000563 -0.003253 0.000075 -0.000046 0.000001 6 C 0.383699 -0.033658 -0.017339 0.000130 0.004673 0.000034 7 C 4.962026 0.381717 -0.049351 0.005688 -0.053013 -0.003312 8 C 0.381717 4.861954 0.405981 -0.036867 0.363823 -0.028097 9 C -0.049351 0.405981 5.392551 0.359005 -0.060198 0.005314 10 H 0.005688 -0.036867 0.359005 0.617508 -0.007987 -0.000002 11 C -0.053013 0.363823 -0.060198 -0.007987 5.185458 0.363858 12 H -0.003312 -0.028097 0.005314 -0.000002 0.363858 0.554927 13 H -0.005315 -0.026151 -0.004556 0.000288 0.347469 -0.028413 14 H 0.004595 -0.026373 -0.003595 0.005129 0.366836 -0.027937 15 H 0.367210 -0.038864 0.006139 -0.000204 -0.006790 0.005012 16 C 0.344914 -0.045175 -0.011006 -0.000083 -0.002866 -0.000908 17 H -0.028547 -0.005001 0.000028 -0.000009 0.002859 0.000594 18 H -0.030663 0.004933 0.000232 0.000005 -0.000023 -0.000036 19 H -0.029174 -0.005056 0.006200 0.000027 -0.001836 0.000196 20 H -0.034702 0.004653 0.000171 0.000013 -0.000152 -0.000004 21 H -0.036403 -0.004533 -0.000852 -0.000035 -0.000002 -0.000002 22 H 0.000268 0.005679 -0.034890 -0.001987 -0.000164 0.000002 23 H -0.005036 -0.016683 0.187386 -0.023573 -0.002051 -0.000144 24 O 0.000118 -0.001446 -0.089271 -0.000164 -0.000428 -0.000007 25 C -0.000089 -0.000158 0.003883 -0.000236 -0.000131 0.000002 26 H 0.000004 -0.000013 -0.000860 -0.000011 0.000015 -0.000002 27 C -0.000000 -0.000021 -0.000708 0.000064 -0.000002 -0.000000 28 H 0.000000 0.000011 -0.000038 0.000033 -0.000001 -0.000000 29 H 0.000000 0.000001 0.000037 -0.000006 0.000000 0.000000 30 H 0.000000 0.000000 0.000043 0.000002 0.000000 0.000000 31 H 0.000027 -0.000019 0.012154 0.001425 0.000506 0.000023 32 Br -0.036315 0.124302 -0.036975 -0.001823 -0.040452 0.000424 13 14 15 16 17 18 1 C 0.000004 -0.000037 0.000023 0.000254 -0.000014 -0.000006 2 H -0.000018 0.000017 -0.000015 0.000024 0.000001 0.000002 3 C 0.000002 0.000003 0.004899 -0.003134 -0.000004 -0.000320 4 H -0.000000 -0.000000 -0.000158 -0.000041 0.000002 -0.000044 5 H -0.000016 0.000001 0.000019 0.003463 -0.000062 0.000362 6 C -0.000044 -0.000133 -0.039958 -0.047525 0.004620 -0.006251 7 C -0.005315 0.004595 0.367210 0.344914 -0.028547 -0.030663 8 C -0.026151 -0.026373 -0.038864 -0.045175 -0.005001 0.004933 9 C -0.004556 -0.003595 0.006139 -0.011006 0.000028 0.000232 10 H 0.000288 0.005129 -0.000204 -0.000083 -0.000009 0.000005 11 C 0.347469 0.366836 -0.006790 -0.002866 0.002859 -0.000023 12 H -0.028413 -0.027937 0.005012 -0.000908 0.000594 -0.000036 13 H 0.564916 -0.027783 0.000048 0.002135 0.000729 0.000053 14 H -0.027783 0.548983 -0.000103 0.000081 0.000005 -0.000001 15 H 0.000048 -0.000103 0.621278 -0.043096 -0.005585 -0.001992 16 C 0.002135 0.000081 -0.043096 5.267570 0.367336 0.358268 17 H 0.000729 0.000005 -0.005585 0.367336 0.580765 -0.030778 18 H 0.000053 -0.000001 -0.001992 0.358268 -0.030778 0.582885 19 H 0.001126 -0.000018 0.004514 0.317267 -0.027508 -0.020671 20 H 0.000002 0.000002 -0.001191 -0.007730 0.000047 0.005905 21 H -0.000013 0.000001 -0.005468 0.005562 -0.000181 0.000097 22 H 0.000003 -0.000007 0.000009 0.000045 0.000000 -0.000003 23 H 0.002002 -0.000252 -0.000139 0.003692 0.000047 -0.000055 24 O 0.001477 -0.000034 -0.000013 -0.014062 0.000030 0.000151 25 C 0.000783 -0.000045 0.000000 0.000140 -0.000012 0.000007 26 H 0.000035 -0.000004 -0.000000 0.000276 0.000002 -0.000004 27 C 0.000022 -0.000000 -0.000000 -0.000025 0.000000 0.000000 28 H 0.000000 -0.000000 -0.000000 0.000001 0.000000 -0.000000 29 H -0.000002 0.000000 0.000000 0.000000 -0.000000 -0.000000 30 H -0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 31 H -0.000675 0.000311 0.000001 -0.000164 0.000002 0.000001 32 Br 0.004009 -0.000825 0.001108 0.003222 -0.000006 -0.000062 19 20 21 22 23 24 1 C -0.000275 0.005040 -0.003947 0.356709 -0.027048 0.001410 2 H -0.000044 -0.000029 0.003822 -0.039349 0.003469 -0.000031 3 C 0.001984 -0.034052 -0.037843 -0.033272 -0.003210 -0.002365 4 H -0.000032 -0.002609 -0.004509 -0.002073 0.000039 0.000005 5 H -0.000202 -0.003979 0.005352 -0.004350 0.001494 0.006107 6 C -0.002823 0.360126 0.364341 0.005118 -0.000350 0.000024 7 C -0.029174 -0.034702 -0.036403 0.000268 -0.005036 0.000118 8 C -0.005056 0.004653 -0.004533 0.005679 -0.016683 -0.001446 9 C 0.006200 0.000171 -0.000852 -0.034890 0.187386 -0.089271 10 H 0.000027 0.000013 -0.000035 -0.001987 -0.023573 -0.000164 11 C -0.001836 -0.000152 -0.000002 -0.000164 -0.002051 -0.000428 12 H 0.000196 -0.000004 -0.000002 0.000002 -0.000144 -0.000007 13 H 0.001126 0.000002 -0.000013 0.000003 0.002002 0.001477 14 H -0.000018 0.000002 0.000001 -0.000007 -0.000252 -0.000034 15 H 0.004514 -0.001191 -0.005468 0.000009 -0.000139 -0.000013 16 C 0.317267 -0.007730 0.005562 0.000045 0.003692 -0.014062 17 H -0.027508 0.000047 -0.000181 0.000000 0.000047 0.000030 18 H -0.020671 0.005905 0.000097 -0.000003 -0.000055 0.000151 19 H 0.531146 -0.000008 -0.000102 -0.000087 -0.004146 0.042033 20 H -0.000008 0.622852 -0.035380 -0.000161 -0.000001 0.000001 21 H -0.000102 -0.035380 0.596113 -0.000021 0.000050 -0.000001 22 H -0.000087 -0.000161 -0.000021 0.631772 -0.002593 0.002965 23 H -0.004146 -0.000001 0.000050 -0.002593 0.497391 0.126312 24 O 0.042033 0.000001 -0.000001 0.002965 0.126312 8.472118 25 C 0.000198 0.000000 0.000000 -0.000066 -0.011055 0.306408 26 H -0.001320 0.000000 -0.000000 0.000014 0.004315 -0.048416 27 C 0.000236 0.000000 -0.000000 -0.000051 0.001457 -0.072909 28 H -0.000014 -0.000000 -0.000000 0.000404 0.001010 0.005479 29 H -0.000006 -0.000000 -0.000000 0.000002 -0.000108 0.004229 30 H 0.000006 -0.000000 0.000000 -0.000007 -0.000315 0.005144 31 H 0.000419 -0.000000 0.000000 -0.000081 -0.021944 -0.054483 32 Br -0.000005 0.000277 0.015991 0.000103 0.001395 -0.000027 25 26 27 28 29 30 1 C -0.000064 -0.000005 0.000008 -0.000096 -0.000001 0.000004 2 H -0.000007 0.000000 -0.000001 0.000001 0.000000 0.000000 3 C 0.000183 -0.000004 0.000003 -0.000004 -0.000000 -0.000002 4 H -0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 5 H -0.000409 0.000014 -0.000004 0.000006 0.000000 0.000007 6 C 0.000002 0.000000 -0.000000 0.000000 -0.000000 -0.000000 7 C -0.000089 0.000004 -0.000000 0.000000 0.000000 0.000000 8 C -0.000158 -0.000013 -0.000021 0.000011 0.000001 0.000000 9 C 0.003883 -0.000860 -0.000708 -0.000038 0.000037 0.000043 10 H -0.000236 -0.000011 0.000064 0.000033 -0.000006 0.000002 11 C -0.000131 0.000015 -0.000002 -0.000001 0.000000 0.000000 12 H 0.000002 -0.000002 -0.000000 -0.000000 0.000000 0.000000 13 H 0.000783 0.000035 0.000022 0.000000 -0.000002 -0.000000 14 H -0.000045 -0.000004 -0.000000 -0.000000 0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 16 C 0.000140 0.000276 -0.000025 0.000001 0.000000 -0.000001 17 H -0.000012 0.000002 0.000000 0.000000 -0.000000 0.000000 18 H 0.000007 -0.000004 0.000000 -0.000000 -0.000000 0.000000 19 H 0.000198 -0.001320 0.000236 -0.000014 -0.000006 0.000006 20 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 21 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 22 H -0.000066 0.000014 -0.000051 0.000404 0.000002 -0.000007 23 H -0.011055 0.004315 0.001457 0.001010 -0.000108 -0.000315 24 O 0.306408 -0.048416 -0.072909 0.005479 0.004229 0.005144 25 C 4.741792 0.339968 0.326261 -0.028173 -0.013780 -0.029785 26 H 0.339968 0.823511 -0.078438 0.008115 0.006114 -0.008555 27 C 0.326261 -0.078438 5.326382 0.354965 0.295179 0.356858 28 H -0.028173 0.008115 0.354965 0.616872 -0.027702 -0.037586 29 H -0.013780 0.006114 0.295179 -0.027702 0.660284 -0.029958 30 H -0.029785 -0.008555 0.356858 -0.037586 -0.029958 0.620343 31 H 0.324508 -0.080248 -0.067871 -0.009171 0.004551 0.008585 32 Br -0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000000 31 32 1 C 0.000031 -0.011088 2 H 0.000009 0.016266 3 C -0.000021 -0.000831 4 H 0.000000 -0.000036 5 H 0.000041 -0.000002 6 C -0.000001 -0.014447 7 C 0.000027 -0.036315 8 C -0.000019 0.124302 9 C 0.012154 -0.036975 10 H 0.001425 -0.001823 11 C 0.000506 -0.040452 12 H 0.000023 0.000424 13 H -0.000675 0.004009 14 H 0.000311 -0.000825 15 H 0.000001 0.001108 16 C -0.000164 0.003222 17 H 0.000002 -0.000006 18 H 0.000001 -0.000062 19 H 0.000419 -0.000005 20 H -0.000000 0.000277 21 H 0.000000 0.015991 22 H -0.000081 0.000103 23 H -0.021944 0.001395 24 O -0.054483 -0.000027 25 C 0.324508 -0.000002 26 H -0.080248 -0.000000 27 C -0.067871 0.000000 28 H -0.009171 -0.000000 29 H 0.004551 0.000000 30 H 0.008585 0.000000 31 H 0.849472 0.000018 32 Br 0.000018 35.535960 Mulliken charges: 1 1 C -0.243718 2 H 0.126510 3 C -0.268735 4 H 0.119840 5 H 0.141762 6 C -0.265935 7 C -0.083511 8 C 0.171950 9 C -0.353598 10 H 0.118756 11 C -0.464423 12 H 0.158639 13 H 0.167884 14 H 0.161184 15 H 0.133317 16 C -0.498432 17 H 0.140642 18 H 0.138007 19 H 0.187973 20 H 0.120909 21 H 0.137965 22 H 0.116070 23 H 0.288645 24 O -0.690351 25 C 0.039876 26 H 0.035499 27 C -0.441402 28 H 0.115886 29 H 0.101164 30 H 0.115214 31 H 0.032591 32 Br -0.560178 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001139 3 C -0.007133 6 C -0.007061 7 C 0.049806 8 C 0.171950 9 C 0.053803 11 C 0.023284 16 C -0.031809 24 O -0.690351 25 C 0.107966 27 C -0.109138 32 Br -0.560178 APT charges: 1 1 C 0.273715 2 H -0.060795 3 C 0.138055 4 H -0.086490 5 H -0.032843 6 C 0.124709 7 C 0.005454 8 C 1.442895 9 C -0.865494 10 H 0.019376 11 C -0.040429 12 H -0.016271 13 H -0.016741 14 H -0.006186 15 H -0.075863 16 C 0.030537 17 H -0.040417 18 H -0.054931 19 H 0.089984 20 H -0.083497 21 H -0.030828 22 H -0.077371 23 H 0.869417 24 O -1.628055 25 C 1.087276 26 H -0.328128 27 C 0.052442 28 H -0.063621 29 H -0.120673 30 H -0.065133 31 H -0.207778 32 Br -1.232314 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135548 3 C 0.018722 6 C 0.010383 7 C -0.070409 8 C 1.442895 9 C 0.023299 11 C -0.079627 16 C 0.025173 24 O -1.628055 25 C 0.551370 27 C -0.196985 32 Br -1.232314 Electronic spatial extent (au): = 3807.7143 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7658 Y= 1.3275 Z= 1.4752 Tot= 3.4041 Quadrupole moment (field-independent basis, Debye-Ang): XX= -145.6127 YY= -96.1957 ZZ= -93.5784 XY= 7.4588 XZ= 3.5519 YZ= -1.2504 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8171 YY= 15.5999 ZZ= 18.2172 XY= 7.4588 XZ= 3.5519 YZ= -1.2504 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 143.4863 YYY= -18.3327 ZZZ= -3.6215 XYY= 26.4634 XXY= 11.1719 XXZ= 2.9127 XZZ= 30.8075 YZZ= -7.5352 YYZ= -0.8107 XYZ= -0.1736 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3694.3739 YYYY= -976.6454 ZZZZ= -777.7176 XXXY= -67.8754 XXXZ= -25.8392 YYYX= -74.2757 YYYZ= 9.4143 ZZZX= -16.4453 ZZZY= 1.8909 XXYY= -722.9811 XXZZ= -670.1411 YYZZ= -295.9386 XXYZ= -9.5732 YYXZ= -5.6332 ZZXY= -25.8615 N-N= 1.075297719955D+03 E-N=-9.391001889148D+03 KE= 3.019778204121D+03 Exact polarizability: 286.720 -6.661 166.915 -8.164 1.752 164.718 Approx polarizability: 324.359 -20.359 183.535 -11.761 3.397 179.059 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 --- -288.8400 -9.4795 0.0029 0.0077 0.0113 10.4326 Low frequencies --- 15.7452 31.3266 52.7012 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1022.8362673 58.6571280 75.0433446 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 -- -288.8392 27.6831 51.6707 Red. masses -- 4.4826 3.5057 2.0098 Frc consts -- 0.2203 0.0016 0.0032 IR Inten -- 2234.6417 1.7416 5.3704 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.00 -0.05 -0.06 -0.12 0.03 0.00 -0.03 -0.00 2 1 0.09 0.08 -0.10 -0.06 -0.10 0.01 0.01 -0.02 0.01 3 6 0.01 -0.02 0.01 -0.11 -0.11 -0.01 -0.02 -0.03 0.01 4 1 -0.05 0.03 0.03 -0.17 -0.12 -0.03 -0.02 -0.02 0.01 5 1 0.00 -0.10 0.04 -0.11 -0.15 0.01 -0.03 -0.05 -0.00 6 6 0.02 0.01 -0.01 -0.09 -0.03 -0.05 -0.04 -0.02 0.02 7 6 0.09 -0.00 -0.01 -0.01 -0.01 -0.02 -0.03 -0.04 0.01 8 6 0.33 -0.05 -0.05 0.03 -0.03 0.03 -0.01 -0.03 -0.00 9 6 0.15 -0.06 -0.07 0.01 -0.10 0.06 -0.00 -0.04 -0.01 10 1 0.35 -0.05 -0.15 0.03 -0.11 0.09 0.00 -0.04 -0.02 11 6 0.09 -0.01 -0.01 0.09 -0.01 0.06 0.01 -0.05 -0.02 12 1 -0.01 -0.04 0.11 0.08 0.06 0.06 0.01 -0.05 -0.02 13 1 0.02 0.09 -0.17 0.08 -0.05 0.05 0.01 -0.08 -0.02 14 1 0.08 -0.03 0.03 0.15 -0.01 0.08 0.03 -0.05 -0.03 15 1 0.06 0.12 0.03 0.02 0.04 -0.05 -0.03 -0.03 0.01 16 6 0.01 -0.09 -0.06 0.01 -0.03 0.02 -0.04 -0.06 0.01 17 1 0.05 -0.03 -0.03 0.07 -0.01 0.03 -0.06 -0.09 -0.01 18 1 -0.09 -0.07 -0.11 -0.01 -0.02 -0.00 -0.02 -0.06 0.05 19 1 0.03 -0.22 -0.06 0.00 -0.06 0.06 -0.03 -0.03 -0.02 20 1 -0.01 0.01 0.01 -0.12 -0.02 -0.08 -0.06 -0.03 0.03 21 1 0.03 0.07 -0.03 -0.09 -0.00 -0.07 -0.03 0.00 0.03 22 1 0.07 -0.04 -0.01 -0.07 -0.18 0.05 0.01 -0.03 -0.02 23 1 0.53 -0.23 -0.10 0.02 -0.11 0.08 -0.01 -0.03 -0.02 24 8 -0.19 0.07 0.07 0.05 -0.05 0.12 0.01 0.07 -0.05 25 6 -0.05 0.04 0.02 -0.10 0.02 -0.05 -0.09 0.17 0.10 26 1 -0.12 -0.13 0.03 -0.16 -0.01 -0.08 -0.25 0.45 -0.02 27 6 -0.04 -0.03 -0.00 -0.06 0.25 -0.15 0.08 -0.06 -0.01 28 1 -0.01 0.03 -0.00 -0.01 0.27 -0.13 0.24 -0.34 0.12 29 1 -0.00 -0.07 -0.04 -0.19 0.31 -0.27 -0.01 0.04 0.12 30 1 -0.08 -0.05 0.00 0.06 0.35 -0.11 0.16 -0.05 -0.34 31 1 -0.02 0.02 -0.02 -0.22 -0.07 -0.10 -0.16 0.16 0.44 32 35 -0.08 0.03 0.03 0.04 0.04 -0.01 0.02 0.02 -0.01 4 5 6 A A A Frequencies -- 56.7505 105.5605 110.4009 Red. masses -- 3.4585 5.0418 3.7910 Frc consts -- 0.0066 0.0331 0.0272 IR Inten -- 2.1068 15.1941 8.0480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.05 -0.01 0.02 -0.12 0.04 -0.14 0.04 2 1 -0.09 -0.01 0.02 0.01 0.06 -0.11 0.06 -0.18 0.10 3 6 -0.03 0.02 0.03 -0.08 0.00 -0.07 0.03 -0.12 -0.01 4 1 -0.07 0.00 0.01 -0.09 0.04 -0.04 0.07 -0.16 -0.03 5 1 -0.01 0.03 0.07 -0.09 -0.05 -0.06 0.00 -0.11 -0.08 6 6 0.02 0.02 -0.02 -0.09 -0.01 -0.05 -0.03 -0.05 0.04 7 6 0.05 0.04 0.01 -0.07 -0.04 -0.07 -0.03 -0.04 0.06 8 6 0.02 0.04 0.04 -0.04 -0.04 -0.11 -0.01 -0.05 0.07 9 6 -0.03 0.03 0.08 -0.01 -0.01 -0.14 -0.02 -0.07 0.09 10 1 -0.05 0.03 0.10 -0.04 -0.00 -0.16 -0.09 -0.08 0.15 11 6 0.03 0.07 0.07 -0.12 -0.06 -0.14 0.06 -0.04 0.09 12 1 0.05 0.07 0.04 -0.13 -0.11 -0.11 0.08 -0.00 0.06 13 1 0.04 0.10 0.10 -0.12 -0.05 -0.16 0.07 -0.08 0.11 14 1 -0.01 0.06 0.09 -0.13 -0.05 -0.17 0.09 -0.04 0.09 15 1 0.08 0.04 -0.03 -0.06 -0.04 -0.09 -0.03 -0.01 0.06 16 6 0.10 0.08 0.04 -0.05 -0.08 -0.04 -0.04 -0.04 0.04 17 1 0.14 0.11 0.06 -0.01 -0.09 -0.05 -0.10 -0.09 0.02 18 1 0.10 0.08 0.00 -0.06 -0.08 -0.02 -0.00 -0.05 0.10 19 1 0.07 0.06 0.10 -0.06 -0.09 -0.01 -0.03 0.03 -0.01 20 1 0.05 0.03 -0.04 -0.12 -0.02 -0.03 -0.10 -0.04 0.01 21 1 -0.01 -0.00 -0.06 -0.08 0.03 -0.06 -0.00 -0.01 0.09 22 1 -0.09 0.01 0.09 0.00 0.00 -0.14 0.07 -0.16 0.02 23 1 -0.01 0.04 0.10 0.01 0.03 -0.08 -0.01 0.08 0.04 24 8 -0.01 0.02 0.11 0.13 0.07 0.23 0.03 0.17 -0.13 25 6 0.01 -0.03 -0.03 0.19 0.00 0.08 0.20 0.06 -0.09 26 1 -0.17 -0.05 -0.13 0.18 -0.14 0.09 0.34 -0.09 -0.00 27 6 0.24 -0.10 -0.21 0.22 0.10 0.03 0.07 0.02 0.04 28 1 0.42 -0.09 -0.12 0.24 0.26 0.02 -0.05 0.22 -0.06 29 1 0.25 -0.14 -0.32 0.27 0.03 -0.10 0.25 -0.10 0.04 30 1 0.20 -0.15 -0.35 0.18 0.08 0.14 -0.09 -0.07 0.24 31 1 0.05 0.01 0.10 0.24 0.02 -0.03 0.34 0.14 -0.27 32 35 -0.06 -0.03 -0.03 -0.02 0.01 0.07 -0.06 0.04 -0.04 7 8 9 A A A Frequencies -- 125.8137 146.7029 163.5046 Red. masses -- 3.6194 3.9616 3.9438 Frc consts -- 0.0338 0.0502 0.0621 IR Inten -- 4.1022 1.6616 30.2473 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 0.01 -0.10 -0.04 -0.02 -0.12 0.02 0.03 2 1 0.06 -0.15 0.03 -0.16 -0.12 -0.09 -0.17 -0.03 -0.03 3 6 0.24 -0.02 -0.05 0.07 -0.05 -0.03 -0.02 0.02 0.02 4 1 0.40 -0.10 -0.07 0.10 -0.07 -0.04 -0.01 -0.00 0.00 5 1 0.24 0.14 -0.16 0.11 0.05 0.01 0.01 0.08 0.05 6 6 0.15 -0.07 0.05 0.13 -0.13 -0.07 0.03 -0.05 -0.02 7 6 -0.05 -0.02 0.05 0.10 -0.10 -0.04 -0.02 -0.02 -0.01 8 6 -0.05 -0.02 0.04 -0.04 -0.07 -0.04 -0.01 -0.01 0.01 9 6 -0.01 -0.01 0.02 -0.09 -0.02 -0.00 -0.10 0.03 0.04 10 1 -0.02 -0.01 0.02 -0.18 -0.02 0.00 -0.16 0.03 0.04 11 6 -0.04 -0.03 0.03 -0.09 -0.10 -0.07 0.04 -0.04 -0.02 12 1 -0.02 -0.05 0.01 -0.08 -0.18 -0.07 0.06 -0.03 -0.04 13 1 -0.02 -0.01 0.05 -0.08 -0.07 -0.06 0.06 -0.06 0.01 14 1 -0.06 -0.02 0.02 -0.15 -0.09 -0.11 0.05 -0.03 -0.04 15 1 -0.13 -0.05 0.17 0.15 -0.19 -0.11 -0.06 0.00 0.04 16 6 -0.17 0.04 -0.12 0.24 0.02 0.06 -0.10 -0.02 -0.10 17 1 -0.25 0.13 -0.07 0.24 -0.03 0.03 -0.10 0.06 -0.05 18 1 -0.20 0.06 -0.20 0.40 0.00 0.10 -0.17 0.01 -0.18 19 1 -0.12 -0.03 -0.18 0.18 0.18 0.12 -0.07 -0.10 -0.11 20 1 0.18 -0.06 0.02 0.24 -0.13 -0.09 0.11 -0.05 -0.03 21 1 0.18 -0.15 0.16 0.09 -0.23 -0.11 0.00 -0.13 -0.04 22 1 0.08 0.03 0.00 -0.16 0.03 0.04 -0.18 0.05 0.09 23 1 -0.03 -0.02 0.01 -0.09 0.04 0.03 -0.01 0.09 0.07 24 8 0.01 -0.07 0.16 -0.06 0.00 -0.01 -0.22 0.19 0.09 25 6 -0.05 -0.05 0.07 -0.04 -0.01 -0.01 -0.03 0.04 -0.02 26 1 -0.13 -0.04 0.02 -0.04 -0.02 -0.02 -0.02 -0.20 0.00 27 6 0.03 0.03 -0.03 -0.04 -0.04 -0.01 -0.00 -0.05 -0.03 28 1 0.11 0.01 0.02 -0.03 -0.03 -0.01 0.00 0.30 -0.08 29 1 -0.05 0.07 -0.10 -0.01 -0.06 -0.01 0.28 -0.28 -0.17 30 1 0.10 0.08 -0.07 -0.06 -0.06 -0.01 -0.28 -0.23 0.17 31 1 -0.10 -0.07 0.10 -0.02 0.00 -0.01 0.14 0.13 -0.15 32 35 -0.02 0.04 -0.04 -0.02 0.09 0.04 0.10 -0.02 0.00 10 11 12 A A A Frequencies -- 185.9137 239.2914 265.4450 Red. masses -- 2.8755 1.8746 1.1813 Frc consts -- 0.0586 0.0632 0.0490 IR Inten -- 7.8349 9.2143 5.1100 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.07 -0.06 -0.05 0.01 -0.00 0.01 0.01 0.00 2 1 0.26 -0.10 0.12 -0.10 -0.08 -0.04 0.02 0.05 0.00 3 6 0.06 -0.05 -0.12 0.07 0.04 -0.10 -0.03 -0.01 0.06 4 1 0.15 -0.07 -0.11 0.22 -0.06 -0.13 -0.11 0.04 0.07 5 1 -0.01 -0.07 -0.26 0.07 0.19 -0.22 -0.02 -0.07 0.12 6 6 -0.09 0.07 0.03 -0.01 0.05 -0.01 0.02 -0.02 0.00 7 6 -0.03 0.02 0.01 -0.02 0.02 -0.02 0.00 -0.01 -0.00 8 6 -0.06 0.04 0.01 0.01 0.02 -0.03 -0.01 -0.01 0.01 9 6 -0.01 0.02 -0.03 -0.05 0.04 0.03 0.02 -0.02 -0.02 10 1 -0.04 0.00 0.03 -0.11 0.04 0.03 0.04 -0.02 -0.03 11 6 -0.10 0.04 0.01 0.18 -0.03 -0.05 -0.06 0.02 0.03 12 1 -0.16 0.07 0.07 0.11 0.17 -0.01 -0.33 0.29 0.28 13 1 -0.14 0.01 -0.07 0.12 -0.31 -0.10 -0.26 -0.22 -0.29 14 1 -0.04 0.04 0.01 0.49 -0.00 -0.08 0.36 0.01 0.10 15 1 0.03 0.00 -0.07 -0.01 0.03 -0.03 -0.01 -0.03 0.02 16 6 0.08 -0.02 0.17 -0.01 -0.05 0.02 0.00 0.04 -0.04 17 1 0.16 -0.11 0.11 -0.13 -0.30 -0.11 -0.22 -0.16 -0.14 18 1 0.14 -0.04 0.26 0.13 -0.11 0.30 0.21 -0.02 0.18 19 1 0.03 0.05 0.24 -0.01 0.18 -0.08 0.01 0.31 -0.18 20 1 -0.28 0.07 0.04 -0.08 0.05 0.00 0.07 -0.02 -0.00 21 1 -0.01 0.22 0.12 0.03 0.09 0.06 -0.00 -0.06 -0.03 22 1 0.29 -0.12 -0.19 -0.09 0.04 0.03 0.02 0.00 -0.00 23 1 0.00 0.07 -0.08 -0.07 0.07 0.06 0.03 -0.04 -0.02 24 8 -0.11 0.04 0.09 -0.00 -0.01 0.01 0.00 -0.00 0.01 25 6 -0.06 -0.01 0.02 -0.01 -0.01 0.00 -0.00 0.00 0.01 26 1 -0.09 -0.08 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 27 6 -0.03 -0.03 -0.02 -0.00 0.00 -0.01 0.01 -0.00 0.00 28 1 -0.00 0.09 -0.02 0.00 -0.04 0.01 0.01 0.07 -0.01 29 1 0.07 -0.12 -0.09 -0.05 0.03 0.01 0.06 -0.05 -0.04 30 1 -0.12 -0.10 0.04 0.03 0.03 -0.03 -0.05 -0.04 0.04 31 1 -0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.01 32 35 0.03 -0.01 -0.02 -0.02 -0.01 0.03 0.01 0.00 -0.01 13 14 15 A A A Frequencies -- 276.1876 297.7281 310.0042 Red. masses -- 1.5295 1.2585 1.3947 Frc consts -- 0.0687 0.0657 0.0790 IR Inten -- 7.9076 47.6107 12.9807 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.00 -0.02 0.01 -0.01 0.06 -0.00 -0.00 2 1 0.11 0.03 0.07 -0.04 0.01 -0.04 0.11 0.02 0.08 3 6 -0.04 -0.02 0.03 0.02 0.01 -0.01 -0.02 -0.01 0.02 4 1 -0.10 0.02 0.04 0.04 -0.00 -0.02 -0.07 0.03 0.03 5 1 -0.05 -0.10 0.05 0.02 0.04 -0.02 -0.03 -0.07 0.05 6 6 -0.03 0.01 0.01 0.01 0.00 0.00 -0.00 -0.02 -0.00 7 6 -0.02 0.02 0.02 -0.00 -0.00 -0.01 -0.02 0.01 0.02 8 6 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.04 0.01 0.01 9 6 0.02 -0.01 -0.00 0.02 -0.01 -0.01 -0.01 0.01 -0.01 10 1 0.05 -0.01 -0.01 0.04 -0.01 -0.03 -0.01 0.01 -0.00 11 6 0.05 -0.09 -0.07 0.01 0.02 0.01 0.07 -0.08 -0.07 12 1 0.24 -0.32 -0.24 0.02 0.06 -0.00 -0.06 0.08 0.05 13 1 0.19 0.03 0.16 0.02 0.03 0.03 -0.04 -0.37 -0.19 14 1 -0.23 -0.05 -0.19 0.02 0.01 0.04 0.41 -0.04 -0.14 15 1 -0.03 0.02 0.03 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 16 6 -0.00 0.14 -0.03 0.00 -0.03 0.01 0.01 0.10 0.02 17 1 -0.26 -0.04 -0.11 0.07 0.01 0.03 0.23 0.42 0.18 18 1 0.28 0.09 0.17 -0.06 -0.02 -0.04 -0.16 0.18 -0.35 19 1 -0.01 0.47 -0.17 0.00 -0.11 0.05 -0.01 -0.19 0.20 20 1 -0.04 0.01 0.00 0.01 0.00 0.00 0.05 -0.01 -0.02 21 1 -0.03 0.03 -0.00 0.01 -0.00 0.01 -0.02 -0.06 -0.02 22 1 0.11 -0.05 -0.06 -0.04 0.02 0.02 0.12 -0.03 -0.08 23 1 0.02 -0.02 -0.02 -0.02 -0.05 -0.01 -0.03 0.03 -0.03 24 8 -0.00 -0.01 0.02 0.07 -0.05 -0.04 -0.00 0.01 -0.00 25 6 -0.02 0.00 0.01 -0.06 0.04 0.04 -0.00 0.00 -0.00 26 1 -0.04 0.01 -0.00 -0.11 0.20 -0.01 -0.00 0.01 -0.00 27 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 0.01 0.13 -0.02 0.06 0.51 -0.05 -0.01 -0.00 -0.00 29 1 0.09 -0.09 -0.08 0.37 -0.32 -0.26 0.01 -0.01 0.01 30 1 -0.11 -0.07 0.06 -0.37 -0.24 0.26 -0.02 -0.01 0.00 31 1 -0.04 -0.00 0.03 -0.14 0.00 0.17 -0.00 0.01 0.00 32 35 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.01 16 17 18 A A A Frequencies -- 342.8744 361.0575 410.7076 Red. masses -- 2.2066 2.5412 1.9285 Frc consts -- 0.1528 0.1952 0.1917 IR Inten -- 63.7403 95.8585 6.2349 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 -0.01 -0.08 0.03 -0.12 -0.05 -0.00 0.02 2 1 0.26 0.10 0.21 -0.19 0.04 -0.32 -0.11 -0.04 -0.07 3 6 -0.03 0.02 0.06 0.03 -0.01 -0.01 0.05 0.01 0.02 4 1 -0.15 0.11 0.10 0.11 0.02 0.03 0.15 -0.05 0.00 5 1 -0.03 -0.12 0.16 0.04 0.05 -0.02 0.03 0.08 -0.09 6 6 0.04 -0.03 -0.01 0.00 -0.11 0.04 -0.06 0.10 0.12 7 6 -0.00 -0.08 -0.07 -0.12 -0.02 0.06 0.02 -0.08 -0.03 8 6 -0.12 -0.04 -0.06 -0.02 -0.01 -0.03 -0.00 -0.09 -0.05 9 6 -0.09 -0.01 -0.07 0.07 -0.07 -0.14 -0.04 -0.08 -0.04 10 1 -0.16 0.00 -0.09 0.23 -0.06 -0.19 -0.04 -0.07 -0.10 11 6 0.12 0.09 0.08 0.07 0.08 0.04 0.00 -0.01 0.04 12 1 0.28 0.27 -0.13 0.13 0.20 -0.05 -0.01 0.10 0.04 13 1 0.23 0.12 0.28 0.12 0.15 0.12 -0.01 0.04 0.01 14 1 0.09 0.03 0.25 0.05 0.03 0.17 0.03 -0.06 0.16 15 1 -0.00 -0.17 -0.08 -0.12 -0.07 0.06 0.02 -0.14 -0.04 16 6 0.03 -0.07 -0.05 -0.04 0.10 0.16 0.06 0.08 -0.08 17 1 0.03 -0.09 -0.07 -0.00 0.11 0.16 0.01 0.26 0.01 18 1 0.06 -0.08 -0.02 0.12 0.09 0.13 0.13 0.11 -0.29 19 1 0.02 -0.03 -0.04 -0.09 0.20 0.23 0.05 0.08 -0.06 20 1 0.11 -0.05 0.05 0.14 -0.08 -0.04 -0.43 0.05 0.29 21 1 0.00 -0.08 -0.07 -0.01 -0.28 0.10 0.05 0.50 0.18 22 1 0.30 0.03 -0.22 -0.23 0.11 0.04 -0.11 0.10 0.07 23 1 -0.16 0.06 -0.10 0.13 -0.15 -0.14 -0.01 -0.07 -0.01 24 8 -0.02 0.01 0.02 -0.02 0.02 0.01 -0.00 0.00 -0.00 25 6 -0.02 -0.01 0.00 0.02 0.01 -0.02 0.01 0.00 -0.00 26 1 -0.01 -0.02 0.00 0.02 -0.05 -0.01 0.01 -0.01 0.00 27 6 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 28 1 -0.01 -0.02 -0.00 -0.03 -0.07 -0.00 0.00 -0.00 0.00 29 1 -0.03 0.01 0.00 -0.03 0.02 0.05 -0.00 0.01 0.00 30 1 0.01 0.01 -0.02 0.03 0.01 -0.03 0.01 0.01 -0.00 31 1 0.01 0.01 -0.01 0.04 0.01 -0.06 0.01 0.00 -0.01 32 35 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.01 -0.00 0.00 19 20 21 A A A Frequencies -- 430.8635 432.5678 533.0531 Red. masses -- 2.8471 3.2688 3.0971 Frc consts -- 0.3114 0.3604 0.5185 IR Inten -- 87.9422 18.5082 3.0935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.00 0.04 0.13 0.05 0.00 0.01 -0.13 2 1 -0.02 -0.02 -0.03 0.11 0.22 0.13 0.03 -0.03 -0.06 3 6 0.01 -0.02 0.02 -0.06 0.19 -0.14 -0.05 -0.05 -0.04 4 1 -0.03 -0.01 0.02 0.21 0.06 -0.18 0.12 0.08 0.11 5 1 0.02 -0.05 0.05 -0.08 0.38 -0.33 -0.11 -0.09 -0.16 6 6 0.02 0.02 0.01 -0.10 -0.05 -0.08 -0.12 -0.17 0.09 7 6 0.01 0.01 -0.01 -0.05 -0.07 -0.04 0.07 -0.10 0.13 8 6 -0.01 0.02 -0.01 0.02 -0.14 0.10 0.14 -0.01 -0.04 9 6 0.02 -0.01 0.00 0.07 0.02 0.03 -0.05 0.23 0.04 10 1 -0.00 -0.01 0.03 0.06 0.07 -0.14 -0.39 0.21 0.15 11 6 -0.00 0.01 -0.02 -0.02 -0.15 0.18 0.02 0.06 -0.01 12 1 0.00 0.01 -0.02 -0.03 -0.12 0.18 -0.04 0.11 0.05 13 1 0.00 0.00 -0.02 -0.02 -0.11 0.16 -0.02 0.19 -0.11 14 1 0.00 0.02 -0.03 -0.02 -0.16 0.21 -0.01 0.01 0.12 15 1 0.00 -0.00 0.01 -0.01 0.05 -0.11 0.08 -0.01 0.11 16 6 -0.01 -0.02 -0.02 0.03 0.02 -0.01 0.01 0.02 -0.03 17 1 -0.00 -0.03 -0.02 0.03 0.05 0.01 -0.21 0.17 0.06 18 1 -0.04 -0.02 -0.00 0.13 0.02 -0.06 0.07 0.04 -0.19 19 1 0.00 -0.04 -0.02 -0.01 0.08 0.03 0.06 0.06 -0.16 20 1 -0.03 0.02 0.01 0.12 -0.09 0.01 -0.12 -0.16 0.07 21 1 0.03 0.06 0.02 -0.16 -0.18 -0.15 -0.13 -0.13 0.05 22 1 -0.03 0.01 0.03 0.12 -0.06 -0.01 0.03 -0.07 -0.14 23 1 -0.01 0.02 0.03 0.09 -0.03 0.03 -0.01 0.35 0.12 24 8 0.18 0.06 0.17 0.03 0.01 0.02 0.04 -0.03 -0.00 25 6 -0.01 0.11 -0.15 0.00 0.02 -0.02 -0.01 -0.01 0.00 26 1 -0.05 0.06 -0.18 -0.01 0.00 -0.03 -0.03 0.06 -0.02 27 6 -0.15 -0.13 -0.05 -0.02 -0.02 -0.01 -0.01 -0.00 -0.00 28 1 -0.37 -0.37 -0.13 -0.05 -0.05 -0.02 -0.01 0.01 -0.01 29 1 0.08 -0.17 0.40 0.01 -0.02 0.06 0.01 -0.01 -0.00 30 1 -0.37 -0.31 -0.15 -0.05 -0.04 -0.02 -0.03 -0.02 0.00 31 1 -0.07 0.06 -0.18 -0.01 0.01 -0.03 -0.05 -0.02 0.05 32 35 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 22 23 24 A A A Frequencies -- 564.3357 629.7174 733.0399 Red. masses -- 2.5882 2.1162 2.6981 Frc consts -- 0.4856 0.4944 0.8542 IR Inten -- 81.5937 11.2851 45.4634 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.18 -0.02 -0.00 0.06 0.06 0.02 0.08 2 1 0.16 0.02 0.42 0.06 0.10 0.14 -0.12 -0.06 -0.19 3 6 -0.01 0.04 0.02 -0.05 0.02 -0.00 0.06 -0.02 0.03 4 1 0.18 -0.16 -0.09 0.34 -0.15 -0.03 -0.11 0.07 0.05 5 1 -0.00 0.26 -0.12 -0.08 0.29 -0.29 0.06 -0.18 0.15 6 6 -0.01 -0.02 0.01 -0.08 -0.08 0.07 -0.05 -0.08 -0.00 7 6 -0.10 -0.02 -0.04 0.08 -0.03 0.06 -0.16 -0.11 -0.16 8 6 0.14 -0.05 -0.15 -0.11 0.12 0.05 -0.03 0.04 0.04 9 6 -0.09 -0.08 0.05 0.06 -0.06 -0.01 0.17 0.10 0.09 10 1 -0.12 -0.06 -0.03 0.43 -0.08 -0.01 0.01 0.10 0.13 11 6 -0.00 0.10 -0.13 0.00 0.09 -0.08 0.00 0.07 -0.06 12 1 -0.11 0.09 -0.01 0.05 0.06 -0.13 0.02 0.02 -0.08 13 1 -0.07 0.32 -0.30 0.03 -0.05 -0.01 0.01 0.00 -0.04 14 1 -0.11 0.04 0.02 0.05 0.14 -0.21 0.01 0.12 -0.17 15 1 -0.10 0.01 -0.03 0.12 -0.10 -0.00 -0.19 -0.05 -0.13 16 6 -0.04 0.04 0.06 0.08 -0.04 -0.07 0.03 -0.04 -0.06 17 1 0.04 0.07 0.07 -0.07 -0.00 -0.05 0.27 0.00 -0.06 18 1 0.09 0.03 0.02 0.01 -0.03 -0.12 0.30 -0.05 -0.11 19 1 -0.10 0.12 0.16 0.15 -0.08 -0.22 -0.13 0.11 0.22 20 1 0.21 -0.02 -0.01 0.05 -0.08 0.05 -0.19 -0.15 0.18 21 1 -0.07 -0.23 -0.03 -0.14 -0.16 -0.04 0.04 0.06 0.12 22 1 0.22 -0.07 -0.05 0.06 -0.09 -0.02 -0.17 0.02 0.36 23 1 -0.00 -0.05 0.15 -0.01 -0.22 -0.12 0.13 0.14 0.11 24 8 0.02 -0.01 -0.01 -0.02 0.02 0.01 -0.02 0.01 -0.00 25 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.01 26 1 0.01 0.01 -0.01 0.02 -0.04 0.01 -0.01 -0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.01 -0.01 -0.00 0.01 -0.01 0.00 0.01 0.01 0.00 29 1 0.01 -0.00 0.02 0.00 0.00 0.00 -0.02 0.00 -0.03 30 1 -0.01 -0.01 -0.00 0.01 0.00 -0.01 0.01 0.01 0.01 31 1 -0.00 0.00 -0.01 0.02 0.01 -0.03 0.00 0.00 0.02 32 35 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 799.2895 828.5045 849.1219 Red. masses -- 1.0953 2.2810 1.7279 Frc consts -- 0.4123 0.9225 0.7340 IR Inten -- 0.4931 9.9855 148.5263 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.03 0.00 -0.03 0.06 -0.09 -0.02 2 1 -0.00 0.00 -0.01 -0.04 0.00 -0.15 -0.09 -0.09 -0.29 3 6 -0.00 -0.00 0.01 0.05 -0.06 0.13 -0.05 0.09 -0.02 4 1 0.02 -0.01 0.00 0.35 -0.09 0.19 -0.05 0.04 -0.06 5 1 -0.00 0.01 -0.01 -0.03 0.03 -0.15 -0.14 -0.02 -0.16 6 6 -0.00 0.00 0.00 -0.12 -0.02 0.08 0.01 0.12 0.06 7 6 -0.00 0.01 -0.00 -0.07 0.17 -0.06 0.00 -0.02 0.03 8 6 -0.00 -0.00 -0.00 0.04 0.01 -0.02 -0.04 -0.03 -0.03 9 6 0.00 -0.01 -0.00 -0.05 -0.02 -0.04 0.09 -0.05 0.01 10 1 -0.01 -0.01 0.00 -0.22 -0.03 0.02 -0.40 -0.09 0.23 11 6 -0.00 -0.00 0.00 -0.00 -0.05 0.06 -0.01 0.01 -0.03 12 1 -0.00 -0.00 0.00 -0.01 -0.14 0.09 0.03 0.10 -0.09 13 1 -0.00 -0.00 0.00 -0.01 -0.09 0.05 0.02 0.01 0.03 14 1 0.00 -0.00 -0.00 -0.01 -0.03 -0.01 0.03 -0.01 0.03 15 1 0.00 0.00 -0.00 -0.04 0.30 -0.11 0.03 -0.15 -0.01 16 6 0.00 0.00 -0.00 0.08 -0.00 -0.10 0.01 -0.01 0.00 17 1 0.00 -0.01 -0.01 0.30 -0.15 -0.19 -0.11 0.06 0.05 18 1 -0.00 -0.00 0.00 -0.03 -0.02 0.08 -0.00 0.00 -0.08 19 1 0.00 -0.00 -0.00 0.05 -0.07 0.03 0.05 -0.00 -0.08 20 1 0.02 0.00 -0.00 0.19 0.04 -0.12 0.45 0.11 0.05 21 1 -0.01 -0.02 -0.00 -0.22 -0.36 0.03 -0.13 -0.25 -0.08 22 1 -0.00 0.00 0.01 -0.04 0.25 0.01 -0.14 -0.09 0.21 23 1 0.01 0.02 -0.01 -0.02 0.09 -0.03 0.07 0.23 0.06 24 8 -0.02 0.02 0.01 0.01 -0.01 -0.00 0.01 0.03 -0.00 25 6 0.04 -0.04 -0.03 -0.00 0.00 0.00 -0.00 -0.02 0.04 26 1 -0.34 0.20 -0.27 0.02 -0.00 0.02 0.04 0.01 0.05 27 6 0.03 -0.03 -0.02 -0.00 0.00 0.00 -0.04 -0.03 -0.02 28 1 -0.41 0.08 -0.28 0.03 -0.00 0.02 0.04 0.03 0.01 29 1 -0.12 0.11 0.09 0.01 -0.01 -0.01 -0.11 -0.01 -0.16 30 1 0.16 0.14 0.46 -0.01 -0.01 -0.03 0.02 0.02 -0.03 31 1 0.06 0.04 0.46 -0.01 -0.01 -0.02 0.03 0.01 0.03 32 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 29 30 A A A Frequencies -- 865.2138 878.9235 914.3041 Red. masses -- 2.2739 2.0248 1.5222 Frc consts -- 1.0029 0.9216 0.7497 IR Inten -- 72.4930 9.8483 7.4512 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.15 0.05 0.00 0.06 -0.08 -0.04 -0.04 2 1 -0.05 0.13 -0.04 -0.07 -0.04 -0.14 0.13 0.27 0.16 3 6 0.02 -0.14 0.05 0.00 -0.03 0.01 -0.07 -0.03 0.06 4 1 0.14 -0.34 -0.08 0.01 -0.10 -0.05 0.24 -0.22 -0.01 5 1 0.01 0.02 -0.09 -0.05 -0.07 -0.09 0.02 0.38 -0.04 6 6 -0.04 -0.01 -0.09 -0.02 0.04 -0.02 0.09 -0.01 0.02 7 6 0.07 0.02 0.02 0.02 -0.01 0.02 0.00 0.01 -0.04 8 6 -0.04 -0.06 -0.05 -0.03 -0.03 -0.02 -0.00 0.01 -0.02 9 6 0.08 0.08 -0.08 0.03 0.03 -0.02 0.11 0.02 -0.04 10 1 -0.13 0.13 -0.21 -0.14 0.04 -0.04 -0.33 -0.02 0.18 11 6 -0.02 -0.02 -0.02 -0.01 -0.00 -0.02 -0.03 -0.01 0.02 12 1 0.05 0.21 -0.13 0.03 0.11 -0.08 0.06 0.04 -0.09 13 1 0.04 0.02 0.08 0.02 0.01 0.04 0.03 -0.13 0.15 14 1 0.05 -0.10 0.19 0.02 -0.04 0.08 0.07 0.00 -0.01 15 1 0.13 -0.04 -0.08 0.06 -0.06 -0.04 -0.08 -0.05 0.09 16 6 -0.04 0.03 0.05 -0.00 0.00 0.02 -0.03 0.02 -0.01 17 1 -0.17 -0.01 0.04 -0.11 0.02 0.04 0.17 -0.06 -0.06 18 1 -0.21 0.04 0.09 -0.06 0.01 -0.01 -0.00 -0.00 0.09 19 1 0.05 -0.06 -0.10 0.04 -0.01 -0.07 -0.10 0.01 0.14 20 1 -0.18 0.04 -0.24 0.10 0.06 -0.08 -0.11 -0.02 0.06 21 1 -0.05 0.08 -0.16 -0.08 -0.08 -0.09 0.11 0.18 -0.01 22 1 -0.08 0.17 0.28 -0.10 0.08 0.22 0.13 -0.27 -0.23 23 1 0.02 0.13 -0.04 0.05 0.06 0.00 0.18 0.20 0.10 24 8 0.02 0.04 0.00 -0.06 -0.08 0.00 -0.01 -0.01 -0.00 25 6 0.02 -0.02 0.06 -0.07 0.02 -0.13 -0.01 -0.00 -0.01 26 1 0.08 0.03 0.07 -0.17 -0.07 -0.15 -0.03 -0.02 -0.01 27 6 -0.07 -0.04 -0.04 0.15 0.10 0.09 0.01 0.01 0.01 28 1 0.03 0.05 -0.00 -0.02 -0.13 0.04 0.01 -0.01 0.01 29 1 -0.19 -0.01 -0.26 0.43 0.02 0.56 0.05 0.00 0.06 30 1 0.03 0.04 -0.03 -0.08 -0.09 0.05 -0.01 -0.01 -0.00 31 1 0.07 0.03 0.06 -0.18 -0.08 -0.15 -0.04 -0.02 -0.01 32 35 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 31 32 33 A A A Frequencies -- 942.9728 976.6413 1010.0316 Red. masses -- 2.0290 1.6487 1.6953 Frc consts -- 1.0630 0.9265 1.0190 IR Inten -- 42.7804 63.5426 3.8861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.06 -0.03 -0.01 0.03 -0.03 0.08 0.00 2 1 0.00 -0.11 0.20 0.01 -0.06 0.12 0.07 0.27 0.07 3 6 -0.05 -0.08 -0.05 0.01 0.06 -0.07 0.05 -0.03 -0.02 4 1 -0.15 -0.23 -0.19 -0.18 0.22 0.02 -0.15 -0.05 -0.09 5 1 -0.07 -0.11 -0.08 0.07 -0.05 0.18 0.16 0.05 0.21 6 6 0.06 0.11 0.07 -0.00 -0.07 0.04 -0.02 0.02 -0.07 7 6 -0.09 0.00 0.06 -0.04 0.10 0.06 -0.09 0.03 0.12 8 6 0.01 0.01 -0.04 -0.04 -0.07 -0.02 -0.00 -0.00 0.03 9 6 -0.00 0.14 -0.06 0.06 -0.01 0.02 0.03 -0.09 -0.00 10 1 0.35 0.19 -0.28 -0.02 0.01 -0.04 -0.39 -0.10 0.12 11 6 -0.02 -0.05 0.03 -0.01 -0.03 -0.07 0.00 0.03 -0.01 12 1 0.03 0.08 -0.04 0.01 0.31 -0.15 0.00 -0.04 0.00 13 1 0.02 -0.03 0.10 0.05 0.18 -0.01 -0.01 -0.02 -0.01 14 1 0.03 -0.09 0.15 -0.00 -0.19 0.32 0.00 0.07 -0.10 15 1 -0.18 -0.03 0.21 0.03 0.12 -0.04 -0.05 0.06 0.05 16 6 0.06 -0.06 -0.07 0.07 0.05 -0.05 0.08 -0.08 -0.02 17 1 0.14 0.06 -0.01 0.15 -0.19 -0.18 -0.20 0.15 0.12 18 1 0.29 -0.06 -0.18 -0.32 0.03 0.23 0.22 -0.05 -0.29 19 1 -0.02 0.07 0.07 0.14 -0.19 -0.10 0.12 0.05 -0.16 20 1 0.27 0.15 -0.07 -0.14 -0.08 0.07 -0.17 0.12 -0.33 21 1 0.02 -0.20 0.15 0.11 0.00 0.25 0.08 -0.07 0.22 22 1 0.02 -0.15 -0.02 0.02 -0.25 0.02 0.09 0.14 -0.14 23 1 -0.02 -0.10 -0.04 0.02 -0.00 0.08 0.11 0.10 0.10 24 8 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 25 6 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.00 -0.00 0.00 26 1 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 27 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.00 28 1 -0.00 0.01 -0.01 0.01 0.00 0.01 -0.00 -0.01 -0.00 29 1 -0.02 -0.00 -0.02 0.01 0.00 0.01 0.01 -0.00 0.01 30 1 0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 31 1 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 32 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 1020.1674 1039.1354 1052.0223 Red. masses -- 1.4504 1.6132 2.2608 Frc consts -- 0.8894 1.0263 1.4742 IR Inten -- 242.8183 128.8649 520.0653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 -0.03 -0.03 -0.08 0.04 0.01 -0.02 2 1 0.00 -0.21 0.17 0.04 -0.06 0.06 -0.03 -0.03 -0.10 3 6 0.06 0.04 -0.00 0.06 0.02 0.10 -0.01 0.01 0.02 4 1 -0.06 0.18 0.08 0.22 0.12 0.22 0.09 0.03 0.06 5 1 0.06 -0.09 0.11 0.08 0.13 0.06 -0.05 0.01 -0.08 6 6 -0.05 -0.02 0.01 -0.04 0.05 -0.07 0.00 0.00 -0.04 7 6 0.02 0.01 -0.04 -0.00 -0.01 -0.01 0.03 0.00 0.06 8 6 0.06 0.01 -0.07 -0.02 0.00 -0.01 -0.02 -0.03 0.05 9 6 0.00 0.01 -0.01 0.03 0.03 0.08 -0.04 -0.02 0.03 10 1 0.02 0.02 -0.06 0.35 -0.04 0.25 -0.01 -0.04 0.10 11 6 -0.12 0.02 0.04 -0.02 -0.07 -0.05 -0.03 -0.01 -0.07 12 1 0.19 0.11 -0.31 -0.01 0.29 -0.12 0.04 0.28 -0.19 13 1 0.06 -0.43 0.44 0.05 0.18 0.01 0.05 0.07 0.06 14 1 0.25 0.10 -0.15 -0.00 -0.23 0.37 0.05 -0.10 0.17 15 1 0.10 0.07 -0.17 0.00 0.08 -0.02 -0.11 0.12 0.27 16 6 -0.01 -0.00 0.04 -0.02 -0.05 0.01 -0.02 -0.01 -0.04 17 1 -0.20 0.07 0.09 -0.09 0.12 0.10 0.25 -0.02 -0.06 18 1 -0.01 0.02 -0.08 0.20 -0.03 -0.16 0.17 -0.04 0.02 19 1 0.04 0.02 -0.09 -0.05 0.11 0.02 -0.13 0.06 0.18 20 1 0.03 -0.02 -0.00 -0.01 0.11 -0.24 -0.06 0.01 -0.06 21 1 -0.04 -0.09 0.06 -0.10 -0.01 -0.16 -0.04 0.10 -0.18 22 1 0.04 -0.05 -0.06 0.04 -0.03 -0.15 -0.04 0.11 0.05 23 1 0.13 -0.08 0.16 -0.11 -0.06 0.03 0.16 -0.06 0.03 24 8 -0.01 -0.02 -0.00 0.02 0.04 -0.00 -0.07 -0.11 -0.00 25 6 0.03 0.02 0.01 -0.05 -0.03 -0.03 0.16 0.10 0.11 26 1 0.00 -0.01 0.02 -0.03 -0.02 -0.03 0.09 0.01 0.12 27 6 -0.01 0.00 -0.02 0.01 -0.01 0.03 -0.03 0.06 -0.12 28 1 -0.04 -0.01 -0.03 0.05 0.03 0.04 -0.24 -0.14 -0.20 29 1 0.00 0.00 0.01 -0.03 0.00 -0.04 0.13 0.00 0.19 30 1 -0.02 -0.01 -0.01 0.07 0.03 0.05 -0.26 -0.12 -0.17 31 1 0.02 0.01 0.01 -0.02 0.01 -0.04 0.11 0.02 0.12 32 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 -- 1059.0594 1093.9132 1117.9512 Red. masses -- 1.6660 1.6963 1.3425 Frc consts -- 1.1010 1.1960 0.9886 IR Inten -- 46.3830 4.4529 92.6837 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.01 -0.03 0.13 -0.06 0.05 -0.02 0.02 2 1 -0.04 0.07 -0.15 0.05 0.16 0.07 -0.00 0.27 -0.22 3 6 -0.03 0.00 -0.05 -0.00 -0.10 -0.04 -0.04 0.01 -0.02 4 1 -0.03 0.00 -0.05 -0.11 -0.21 -0.16 -0.13 -0.21 -0.22 5 1 -0.09 -0.10 -0.12 -0.10 -0.25 -0.17 0.03 0.14 0.07 6 6 0.02 -0.04 -0.01 0.02 0.04 0.06 0.03 -0.05 0.03 7 6 0.05 0.01 0.08 -0.01 -0.04 -0.06 0.01 0.05 -0.05 8 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 0.02 0.06 -0.04 9 6 -0.04 -0.07 0.03 0.03 -0.03 0.11 -0.03 -0.01 -0.00 10 1 -0.02 -0.07 0.03 0.16 -0.09 0.28 0.11 -0.08 0.21 11 6 -0.07 0.03 -0.02 -0.03 -0.01 -0.02 -0.02 -0.05 0.00 12 1 0.12 0.15 -0.24 0.03 0.12 -0.10 0.00 0.08 -0.03 13 1 0.04 -0.20 0.23 0.02 0.01 0.06 0.03 0.01 0.07 14 1 0.15 0.04 -0.04 0.04 -0.05 0.08 0.02 -0.12 0.18 15 1 -0.14 0.20 0.38 0.05 -0.21 -0.15 0.08 0.34 -0.15 16 6 -0.03 -0.00 -0.05 0.00 0.04 0.01 -0.01 -0.04 0.03 17 1 0.33 -0.03 -0.08 -0.02 -0.08 -0.05 -0.17 0.12 0.12 18 1 0.21 -0.04 0.05 -0.22 0.04 0.12 0.13 -0.01 -0.16 19 1 -0.18 0.07 0.25 0.06 -0.09 -0.05 0.01 0.08 -0.07 20 1 -0.07 -0.04 0.01 0.19 0.01 0.12 -0.01 -0.14 0.28 21 1 0.00 0.11 -0.10 -0.02 -0.12 0.05 0.13 -0.01 0.25 22 1 -0.04 0.21 0.09 0.10 0.43 -0.26 -0.04 0.05 0.10 23 1 -0.10 -0.02 0.01 0.05 -0.08 0.23 -0.22 0.07 -0.22 24 8 0.04 0.05 0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.00 25 6 -0.08 -0.04 -0.06 -0.00 -0.00 0.02 0.00 -0.04 0.03 26 1 -0.04 0.00 -0.06 -0.01 -0.04 0.01 0.01 0.01 0.02 27 6 0.01 -0.03 0.06 0.00 0.00 -0.01 0.00 0.03 -0.03 28 1 0.13 0.09 0.10 -0.04 -0.02 -0.03 -0.06 -0.07 -0.04 29 1 -0.09 -0.00 -0.12 0.01 0.01 0.03 0.08 0.00 0.09 30 1 0.15 0.07 0.09 -0.02 -0.01 0.00 -0.10 -0.05 -0.05 31 1 -0.04 0.00 -0.06 0.02 0.01 -0.00 -0.01 -0.03 0.04 32 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 -- 1133.7151 1141.7709 1175.8034 Red. masses -- 1.9650 2.1295 2.3029 Frc consts -- 1.4881 1.6357 1.8758 IR Inten -- 522.5567 331.5941 19.9592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 -0.08 0.04 0.04 0.01 -0.02 0.07 2 1 0.00 -0.07 0.11 0.01 -0.17 0.29 -0.03 -0.19 0.09 3 6 0.01 -0.01 -0.01 0.06 -0.01 -0.06 0.02 0.06 -0.02 4 1 -0.11 -0.10 -0.11 -0.10 0.16 0.04 -0.12 0.04 -0.07 5 1 -0.01 -0.08 -0.01 -0.01 -0.29 -0.01 -0.01 -0.07 0.01 6 6 -0.01 -0.01 0.03 -0.05 -0.01 0.06 -0.03 -0.05 -0.04 7 6 0.06 0.03 -0.05 0.14 0.03 -0.04 -0.02 -0.03 0.06 8 6 -0.05 0.02 0.08 -0.06 0.03 -0.00 0.01 0.22 -0.16 9 6 -0.01 0.00 -0.05 0.09 -0.04 -0.06 0.02 -0.02 -0.05 10 1 -0.21 -0.00 0.01 -0.24 0.00 -0.12 -0.02 -0.15 0.42 11 6 0.02 -0.03 -0.04 0.04 -0.02 0.00 0.01 -0.10 0.07 12 1 -0.04 0.14 -0.01 -0.08 -0.06 0.14 -0.08 -0.13 0.19 13 1 0.02 0.16 -0.06 -0.02 0.11 -0.13 0.01 0.01 0.05 14 1 -0.05 -0.10 0.14 -0.10 -0.05 0.06 -0.05 -0.19 0.27 15 1 0.10 0.30 -0.12 0.09 0.20 0.05 -0.07 -0.46 0.14 16 6 -0.04 -0.03 0.02 -0.09 -0.03 -0.01 0.01 0.02 -0.02 17 1 -0.05 0.08 0.08 0.15 0.09 0.04 0.11 -0.06 -0.07 18 1 0.15 -0.02 -0.10 0.29 -0.05 -0.05 -0.03 0.00 0.05 19 1 -0.07 0.10 0.03 -0.23 0.16 0.21 -0.00 -0.05 0.03 20 1 0.12 -0.10 0.27 0.12 -0.00 0.03 -0.12 -0.06 -0.01 21 1 0.00 -0.05 0.08 -0.09 -0.11 0.01 -0.04 0.08 -0.13 22 1 0.03 0.11 -0.07 0.08 0.04 -0.13 0.02 0.31 0.01 23 1 0.30 -0.04 0.05 0.04 0.05 0.14 0.10 0.05 0.08 24 8 -0.03 -0.09 0.04 0.02 0.07 -0.03 -0.02 -0.03 0.01 25 6 0.04 0.14 -0.11 -0.04 -0.09 0.07 0.02 0.03 -0.02 26 1 0.04 0.12 -0.07 -0.07 -0.14 0.04 0.02 0.05 -0.02 27 6 -0.02 -0.08 0.07 0.01 0.04 -0.04 -0.01 -0.01 0.01 28 1 0.19 0.20 0.13 -0.12 -0.12 -0.08 0.04 0.03 0.03 29 1 -0.20 -0.02 -0.28 0.12 0.02 0.17 -0.03 -0.01 -0.04 30 1 0.25 0.14 0.08 -0.15 -0.08 -0.03 0.03 0.02 -0.01 31 1 0.04 0.10 -0.07 -0.05 -0.08 0.02 0.02 0.02 0.01 32 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 -- 1185.6486 1189.9783 1204.0459 Red. masses -- 1.6467 1.6078 1.5429 Frc consts -- 1.3639 1.3414 1.3179 IR Inten -- 4.8652 15.1993 4.5985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 -0.03 -0.07 -0.01 0.01 0.05 -0.00 2 1 0.01 0.03 0.05 -0.01 -0.29 0.12 -0.04 -0.29 0.08 3 6 0.03 -0.00 -0.00 0.03 0.05 0.07 -0.07 -0.01 0.00 4 1 -0.07 -0.02 -0.05 -0.13 -0.26 -0.22 0.26 0.16 0.23 5 1 0.05 0.00 0.07 -0.00 0.04 -0.00 -0.27 -0.20 -0.36 6 6 -0.03 0.02 -0.00 -0.02 0.01 -0.08 0.11 -0.05 -0.00 7 6 0.02 -0.03 0.01 -0.06 -0.05 0.06 -0.07 0.09 -0.03 8 6 0.01 -0.02 0.02 0.02 -0.01 0.08 -0.01 0.02 -0.00 9 6 0.01 -0.00 0.00 0.01 0.03 -0.07 0.00 -0.03 0.02 10 1 0.05 -0.01 0.03 -0.04 0.01 0.01 -0.08 0.04 -0.19 11 6 -0.00 0.01 -0.01 -0.00 0.02 -0.02 0.00 -0.02 -0.00 12 1 0.01 0.01 -0.03 0.01 0.06 -0.04 -0.02 0.02 0.01 13 1 -0.00 -0.01 0.01 0.01 0.02 0.00 0.01 0.03 0.00 14 1 0.01 0.02 -0.02 0.02 0.03 -0.04 -0.01 -0.04 0.05 15 1 0.02 0.02 0.00 -0.05 0.29 0.04 -0.10 0.00 0.02 16 6 -0.01 0.02 -0.01 0.04 0.01 -0.00 0.04 -0.05 0.04 17 1 0.06 -0.03 -0.04 -0.03 -0.05 -0.03 -0.24 0.10 0.13 18 1 -0.02 0.00 0.06 -0.09 0.01 0.05 0.04 -0.01 -0.19 19 1 -0.03 -0.02 0.04 0.09 -0.08 -0.07 0.11 0.05 -0.16 20 1 0.05 0.02 -0.01 0.11 -0.18 0.44 -0.10 -0.09 0.13 21 1 -0.04 -0.06 0.01 -0.07 0.14 -0.25 0.09 0.24 -0.17 22 1 0.02 0.02 -0.06 0.07 0.40 -0.20 -0.02 0.06 0.03 23 1 -0.03 0.07 -0.11 0.09 0.02 0.00 0.13 -0.05 0.22 24 8 -0.04 0.03 0.03 0.03 0.04 -0.02 0.00 0.02 -0.00 25 6 0.13 -0.11 -0.09 -0.03 -0.04 0.03 0.02 -0.04 -0.01 26 1 0.02 0.51 -0.20 -0.06 -0.11 0.01 -0.05 0.06 -0.06 27 6 -0.08 0.07 0.05 0.01 0.01 -0.01 -0.02 0.02 0.01 28 1 0.26 -0.06 0.24 -0.05 -0.04 -0.03 0.06 -0.02 0.06 29 1 0.13 -0.11 -0.09 0.03 0.01 0.05 0.04 -0.03 -0.01 30 1 -0.15 -0.06 -0.34 -0.03 -0.02 0.01 -0.05 -0.02 -0.08 31 1 -0.23 -0.29 0.36 -0.06 -0.06 -0.02 -0.08 -0.09 0.09 32 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 -- 1288.6226 1301.1659 1310.1594 Red. masses -- 1.2938 1.6397 1.1030 Frc consts -- 1.2658 1.6356 1.1155 IR Inten -- 517.0439 270.9187 4.6195 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.03 -0.02 0.00 0.02 -0.00 0.00 -0.00 2 1 -0.03 -0.20 -0.09 0.04 0.47 -0.12 0.01 0.09 -0.03 3 6 -0.06 0.02 0.02 0.06 -0.05 -0.03 0.02 -0.01 0.00 4 1 -0.04 -0.13 -0.10 0.06 0.13 0.12 -0.01 -0.02 -0.01 5 1 0.04 0.27 0.10 0.09 -0.11 0.08 0.02 -0.02 0.02 6 6 -0.00 -0.01 -0.00 -0.03 0.04 -0.01 -0.01 0.00 -0.00 7 6 0.02 0.01 -0.00 -0.03 -0.04 -0.02 -0.00 0.00 0.01 8 6 0.01 0.03 0.06 0.07 0.13 0.09 -0.01 -0.00 -0.02 9 6 -0.06 0.01 -0.01 -0.08 -0.04 -0.02 0.00 0.00 0.00 10 1 -0.01 0.06 -0.19 -0.23 0.05 -0.29 0.02 -0.00 0.01 11 6 -0.01 -0.02 -0.02 -0.03 -0.05 -0.04 0.00 0.00 0.01 12 1 -0.01 0.09 -0.03 -0.03 0.17 -0.06 -0.00 -0.03 0.02 13 1 0.03 0.06 0.03 0.08 0.09 0.12 -0.01 -0.02 -0.01 14 1 0.01 -0.03 0.03 0.06 -0.11 0.16 -0.01 0.01 -0.01 15 1 0.15 -0.31 -0.19 -0.08 -0.20 0.07 -0.02 0.07 0.04 16 6 -0.03 0.00 -0.02 0.01 0.01 0.01 0.01 -0.00 0.00 17 1 0.09 -0.00 -0.03 -0.01 -0.05 -0.02 -0.01 0.00 0.00 18 1 0.07 -0.01 0.02 -0.03 0.01 -0.01 -0.01 0.00 0.00 19 1 -0.07 0.01 0.06 0.06 -0.06 -0.07 0.01 0.00 -0.00 20 1 -0.12 0.06 -0.18 0.17 -0.06 0.24 0.04 -0.03 0.08 21 1 0.12 -0.14 0.35 -0.12 0.02 -0.22 -0.04 0.03 -0.08 22 1 -0.02 0.17 0.03 -0.01 -0.33 0.07 -0.01 -0.09 0.02 23 1 0.32 -0.12 0.32 0.14 -0.03 -0.03 -0.02 -0.02 0.08 24 8 0.03 0.03 -0.02 0.02 0.02 -0.01 0.02 -0.02 -0.01 25 6 0.01 -0.03 0.01 -0.00 -0.02 0.02 0.01 -0.01 -0.01 26 1 -0.22 -0.19 -0.09 -0.08 -0.09 -0.02 -0.44 -0.36 -0.22 27 6 -0.01 0.01 0.02 0.00 -0.00 0.00 -0.05 0.04 0.04 28 1 0.03 -0.01 0.04 -0.02 -0.01 -0.01 0.16 -0.02 0.16 29 1 0.00 -0.02 -0.03 -0.01 0.00 -0.01 0.05 -0.05 -0.04 30 1 -0.02 -0.01 -0.06 -0.00 -0.01 0.00 -0.10 -0.03 -0.20 31 1 -0.10 -0.10 0.03 -0.14 -0.12 -0.02 0.51 0.38 0.22 32 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 -- 1334.6260 1343.6356 1357.7469 Red. masses -- 1.4812 1.2661 1.2836 Frc consts -- 1.5545 1.3467 1.3942 IR Inten -- 3.5251 182.4241 358.2000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.05 0.03 0.04 -0.02 -0.02 0.02 0.04 2 1 0.03 0.11 -0.07 0.01 0.02 -0.04 0.01 0.12 0.05 3 6 0.05 -0.01 0.03 0.01 -0.01 0.00 0.01 0.02 0.02 4 1 -0.07 -0.20 -0.15 -0.04 -0.10 -0.08 0.10 0.08 0.09 5 1 0.06 -0.01 0.05 0.08 0.07 0.11 -0.20 -0.31 -0.28 6 6 -0.01 -0.01 -0.03 -0.03 0.00 0.01 0.04 0.01 -0.02 7 6 -0.02 0.07 0.11 0.03 -0.03 -0.05 -0.04 -0.06 0.05 8 6 -0.04 -0.02 -0.08 -0.07 -0.01 -0.06 0.00 -0.01 0.01 9 6 -0.01 -0.00 0.05 -0.04 0.01 -0.01 -0.05 0.02 -0.08 10 1 0.10 0.04 -0.13 0.14 -0.05 0.19 0.05 -0.14 0.43 11 6 0.01 0.02 0.02 0.02 0.00 0.02 0.00 0.00 0.00 12 1 -0.00 -0.10 0.05 -0.01 -0.07 0.06 0.01 0.00 -0.01 13 1 -0.02 -0.08 -0.02 -0.03 -0.05 -0.05 -0.00 -0.00 -0.00 14 1 -0.04 0.03 -0.02 -0.07 0.01 -0.02 0.00 0.02 -0.03 15 1 0.30 -0.14 -0.38 -0.27 0.32 0.41 0.24 0.24 -0.37 16 6 -0.03 -0.03 -0.04 0.04 0.01 0.03 -0.02 0.02 -0.02 17 1 0.12 0.07 0.01 -0.13 -0.03 0.02 0.09 -0.05 -0.06 18 1 0.14 -0.05 0.01 -0.15 0.03 -0.01 0.06 -0.00 0.04 19 1 -0.12 0.08 0.09 0.08 -0.02 -0.04 -0.02 -0.07 0.02 20 1 0.11 -0.14 0.34 0.02 0.00 -0.00 -0.04 0.06 -0.15 21 1 -0.09 0.14 -0.27 -0.05 -0.05 -0.03 0.11 0.02 0.11 22 1 -0.03 -0.30 0.06 -0.05 -0.24 0.13 -0.04 -0.22 0.10 23 1 0.06 -0.06 0.33 0.27 -0.13 0.42 0.16 -0.06 -0.08 24 8 -0.01 0.00 0.00 0.01 0.02 -0.01 0.02 0.01 -0.01 25 6 0.01 0.00 -0.00 0.03 0.00 0.01 0.02 0.00 0.02 26 1 0.08 0.09 0.03 -0.08 -0.06 -0.03 -0.15 -0.15 -0.06 27 6 0.00 -0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.01 28 1 -0.01 0.01 -0.02 -0.02 0.02 -0.02 -0.02 0.01 -0.00 29 1 -0.01 0.00 0.00 -0.03 -0.00 -0.03 -0.03 -0.00 -0.04 30 1 0.02 0.01 0.03 0.02 0.00 0.00 -0.00 -0.01 -0.03 31 1 -0.08 -0.06 -0.03 -0.24 -0.20 -0.06 -0.14 -0.12 -0.04 32 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 -- 1374.4444 1384.3497 1400.3845 Red. masses -- 1.7635 1.3911 1.3292 Frc consts -- 1.9628 1.5707 1.5357 IR Inten -- 206.4053 2.9960 45.3576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 0.05 -0.00 -0.08 0.05 -0.02 -0.07 -0.01 2 1 0.03 0.39 -0.10 0.04 0.32 -0.07 0.04 0.35 -0.12 3 6 0.03 0.04 -0.05 -0.04 -0.06 -0.05 0.05 0.09 0.06 4 1 -0.10 0.05 -0.07 0.26 0.37 0.37 -0.06 -0.14 -0.14 5 1 0.03 -0.11 0.06 0.03 0.07 0.04 -0.22 -0.33 -0.28 6 6 0.00 -0.06 0.09 -0.01 0.05 -0.09 -0.00 -0.02 -0.02 7 6 -0.00 0.12 -0.04 0.01 -0.00 0.04 0.02 -0.01 -0.02 8 6 -0.01 -0.10 0.03 -0.03 -0.03 -0.04 -0.01 0.01 -0.00 9 6 -0.02 0.07 -0.04 0.01 0.03 -0.01 -0.00 0.01 0.01 10 1 0.16 -0.03 0.25 0.11 0.02 0.01 0.02 0.08 -0.22 11 6 0.00 0.01 0.01 0.01 0.01 0.02 0.01 -0.00 -0.00 12 1 0.06 0.03 -0.07 0.01 -0.05 0.03 -0.03 0.01 0.03 13 1 -0.04 0.03 -0.09 -0.03 -0.05 -0.05 0.01 -0.00 0.01 14 1 0.00 0.06 -0.11 -0.05 0.03 -0.04 -0.02 -0.01 0.01 15 1 -0.05 -0.38 0.05 0.03 0.05 0.01 -0.06 0.03 0.10 16 6 -0.00 -0.03 0.01 0.01 -0.01 -0.02 0.01 0.00 0.00 17 1 -0.02 0.06 0.06 -0.03 0.05 0.02 -0.02 -0.01 -0.00 18 1 0.04 -0.01 -0.09 -0.06 -0.01 0.08 -0.04 0.01 -0.00 19 1 -0.00 0.10 -0.05 -0.06 0.04 0.10 0.00 0.00 0.01 20 1 -0.05 0.03 -0.16 0.15 -0.10 0.34 -0.11 0.03 -0.15 21 1 -0.15 0.17 -0.37 0.13 -0.08 0.29 0.09 -0.04 0.19 22 1 0.05 0.27 -0.11 0.03 0.36 -0.05 0.03 0.00 -0.08 23 1 0.11 -0.03 -0.02 0.05 -0.02 0.24 0.01 -0.05 0.27 24 8 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.01 25 6 0.03 0.01 0.02 0.01 0.00 -0.00 -0.02 -0.02 -0.01 26 1 -0.16 -0.14 -0.07 0.01 0.02 0.00 0.15 0.12 0.07 27 6 0.00 -0.01 0.02 -0.00 -0.00 -0.00 -0.05 -0.00 -0.06 28 1 -0.03 0.02 -0.01 0.01 0.01 0.00 0.25 0.02 0.10 29 1 -0.04 -0.00 -0.06 0.00 -0.00 0.01 0.16 -0.05 0.28 30 1 0.00 -0.01 -0.04 0.01 0.01 0.01 0.12 0.14 0.20 31 1 -0.17 -0.14 -0.06 -0.02 -0.02 -0.01 0.11 0.08 0.06 32 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 -- 1404.6604 1412.9062 1426.7395 Red. masses -- 1.3130 1.3525 1.2729 Frc consts -- 1.5263 1.5908 1.5267 IR Inten -- 39.3803 64.8054 14.6635 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 0.02 -0.06 0.01 0.01 0.00 0.00 2 1 -0.02 -0.14 0.03 -0.00 0.15 -0.13 -0.00 -0.00 -0.02 3 6 -0.03 -0.05 -0.05 -0.02 -0.01 -0.04 -0.00 -0.00 -0.00 4 1 0.03 0.10 0.08 -0.03 0.09 0.02 -0.00 -0.00 -0.00 5 1 0.14 0.21 0.19 0.07 0.12 0.10 0.01 0.01 0.01 6 6 0.02 0.01 0.04 0.05 -0.01 0.09 0.01 -0.00 0.01 7 6 -0.02 -0.01 0.01 -0.03 -0.08 0.02 -0.00 -0.02 0.01 8 6 0.00 -0.00 0.01 -0.02 0.05 -0.01 -0.00 0.03 -0.02 9 6 -0.01 0.00 -0.02 0.00 -0.00 0.01 -0.00 -0.01 -0.00 10 1 0.01 -0.05 0.14 -0.00 0.07 -0.22 0.00 -0.00 -0.03 11 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.02 -0.10 0.11 12 1 0.01 0.01 -0.01 -0.07 -0.01 0.08 0.26 0.32 -0.29 13 1 -0.00 0.01 -0.00 0.03 -0.07 0.06 -0.17 0.50 -0.34 14 1 0.01 0.00 -0.01 -0.07 -0.03 0.07 0.17 0.15 -0.46 15 1 0.06 0.07 -0.12 0.13 0.43 -0.24 0.02 0.07 -0.03 16 6 -0.01 0.00 0.00 -0.01 0.02 0.01 0.01 -0.00 -0.02 17 1 0.03 -0.03 -0.02 0.04 -0.13 -0.08 -0.05 0.06 0.03 18 1 0.04 0.00 -0.02 0.04 0.02 -0.06 -0.06 -0.01 0.09 19 1 0.01 -0.03 -0.03 0.04 -0.09 -0.04 -0.03 0.02 0.06 20 1 0.05 0.03 -0.01 -0.04 0.14 -0.32 -0.02 0.01 -0.02 21 1 -0.08 0.07 -0.21 -0.10 0.14 -0.32 -0.02 0.01 -0.05 22 1 -0.01 0.03 0.04 0.05 0.22 -0.07 0.00 -0.02 0.01 23 1 0.05 0.01 -0.05 0.03 -0.03 0.31 0.01 0.01 0.09 24 8 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 25 6 0.01 -0.00 0.02 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 26 1 -0.05 -0.04 -0.01 0.14 0.11 0.06 0.08 0.05 0.04 27 6 -0.09 -0.02 -0.09 0.02 0.01 0.02 0.01 0.00 -0.00 28 1 0.43 0.08 0.18 -0.11 -0.03 -0.05 -0.02 -0.01 -0.01 29 1 0.24 -0.10 0.44 -0.05 0.03 -0.10 -0.00 0.01 -0.01 30 1 0.23 0.26 0.32 -0.07 -0.07 -0.07 -0.02 -0.01 -0.00 31 1 -0.03 -0.04 -0.01 0.09 0.08 0.06 0.05 0.04 0.04 32 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 -- 1442.4790 1446.1565 1502.7161 Red. masses -- 1.2107 1.4688 1.0543 Frc consts -- 1.4843 1.8098 1.4027 IR Inten -- 5.4426 27.1766 28.2221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.03 0.02 0.00 -0.00 -0.00 2 1 -0.02 -0.03 -0.02 -0.01 -0.05 0.02 0.03 0.02 0.04 3 6 -0.00 0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.00 0.00 4 1 -0.00 -0.02 -0.03 0.07 0.00 0.02 -0.02 0.01 0.01 5 1 0.01 -0.02 0.02 0.05 0.00 0.10 0.00 0.02 -0.02 6 6 0.02 -0.00 0.03 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 7 6 -0.01 -0.02 -0.00 -0.00 0.03 -0.02 0.00 0.00 -0.00 8 6 0.02 0.02 0.02 0.02 -0.03 0.07 -0.01 -0.02 -0.01 9 6 -0.01 -0.01 -0.02 -0.06 0.03 -0.10 0.00 0.01 -0.01 10 1 0.02 -0.02 0.00 0.07 -0.12 0.35 0.04 -0.01 0.03 11 6 -0.00 0.01 -0.03 -0.00 0.01 -0.03 -0.02 -0.02 -0.03 12 1 -0.10 -0.03 0.09 -0.05 -0.01 0.03 -0.25 -0.06 0.26 13 1 0.08 -0.01 0.14 0.05 0.02 0.07 0.23 0.37 0.34 14 1 0.03 -0.02 0.06 0.04 0.00 0.01 0.33 0.08 -0.20 15 1 0.04 0.04 -0.08 -0.02 -0.19 0.02 -0.02 0.01 0.02 16 6 0.07 -0.04 -0.08 -0.01 -0.00 0.01 -0.01 0.00 0.00 17 1 -0.35 0.35 0.17 0.01 0.01 0.01 0.07 0.04 0.02 18 1 -0.38 -0.07 0.37 0.04 -0.00 -0.02 0.06 -0.01 0.04 19 1 -0.23 0.25 0.45 0.01 -0.00 -0.04 0.05 -0.04 -0.11 20 1 -0.08 0.03 -0.08 0.03 -0.02 0.06 0.05 -0.00 -0.00 21 1 -0.05 -0.02 -0.11 -0.01 -0.01 -0.01 0.02 0.04 0.02 22 1 0.02 -0.02 -0.01 -0.03 -0.13 0.10 -0.04 0.01 0.04 23 1 -0.01 0.07 0.00 0.18 -0.13 0.24 -0.04 -0.00 0.09 24 8 0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 25 6 -0.00 -0.00 0.00 -0.09 -0.06 -0.06 0.02 -0.01 0.03 26 1 -0.00 -0.01 0.00 0.46 0.17 0.25 -0.17 0.25 -0.13 27 6 -0.00 -0.00 -0.00 0.02 0.03 -0.01 0.01 0.01 -0.01 28 1 0.00 0.00 0.00 -0.04 -0.11 -0.02 0.12 -0.10 0.07 29 1 -0.00 0.00 0.01 0.03 0.03 -0.00 -0.15 0.11 -0.02 30 1 -0.00 -0.00 0.00 -0.10 -0.06 0.03 -0.17 -0.11 0.17 31 1 -0.00 -0.00 -0.00 0.30 0.24 0.35 0.09 0.03 -0.31 32 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 -- 1503.5521 1505.0742 1506.1550 Red. masses -- 1.0480 1.0845 1.0712 Frc consts -- 1.3959 1.4474 1.4317 IR Inten -- 1.3005 13.5094 0.7574 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.00 -0.02 -0.04 -0.00 -0.01 0.01 2 1 0.03 0.02 0.04 0.19 0.07 0.27 -0.02 0.03 -0.05 3 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 0.01 4 1 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.21 0.12 0.04 5 1 0.00 -0.01 0.01 0.00 0.01 -0.00 -0.02 0.16 -0.19 6 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 -0.01 9 6 0.01 0.00 0.00 0.01 0.00 0.02 0.01 0.01 0.01 10 1 -0.03 0.01 0.00 -0.04 0.02 -0.04 -0.01 0.01 -0.01 11 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.03 0.01 -0.01 12 1 -0.07 -0.01 0.07 -0.10 0.01 0.10 -0.02 -0.27 0.04 13 1 0.06 0.09 0.09 0.08 0.12 0.13 0.06 0.24 0.08 14 1 0.08 0.02 -0.06 0.09 0.03 -0.09 0.36 0.00 0.05 15 1 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.00 0.04 0.00 16 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 17 1 0.01 0.03 0.01 -0.03 0.01 0.00 0.09 0.08 0.04 18 1 0.02 -0.01 0.03 -0.02 -0.00 0.02 0.04 -0.02 0.07 19 1 0.01 -0.02 -0.02 -0.01 -0.00 0.03 0.05 -0.01 -0.12 20 1 0.06 0.00 -0.02 0.39 0.03 -0.15 -0.35 -0.02 0.13 21 1 0.02 0.06 0.02 0.11 0.39 0.12 -0.10 -0.34 -0.12 22 1 -0.04 0.02 0.04 -0.23 0.12 0.22 0.03 0.01 -0.03 23 1 -0.02 -0.06 -0.00 -0.01 -0.04 -0.08 -0.01 -0.04 0.01 24 8 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 25 6 -0.01 0.01 0.01 -0.00 0.01 -0.02 -0.00 0.01 -0.02 26 1 -0.00 -0.00 0.01 0.12 -0.23 0.09 0.11 -0.20 0.08 27 6 -0.03 0.03 0.03 -0.00 -0.02 0.01 -0.01 -0.02 0.01 28 1 -0.28 -0.39 -0.05 -0.04 0.28 -0.06 -0.08 0.23 -0.08 29 1 0.46 -0.40 -0.35 -0.01 0.03 0.16 0.06 -0.03 0.11 30 1 0.34 0.30 0.02 0.07 0.01 -0.21 0.13 0.06 -0.22 31 1 -0.01 0.01 -0.05 -0.10 -0.04 0.26 -0.09 -0.04 0.22 32 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 -- 1506.5292 1509.3155 1519.5607 Red. masses -- 1.0572 1.0811 1.0845 Frc consts -- 1.4137 1.4511 1.4755 IR Inten -- 0.7782 5.6845 21.3474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.02 0.04 0.00 -0.02 -0.04 2 1 -0.01 -0.00 -0.00 -0.24 -0.11 -0.33 0.19 0.09 0.25 3 6 0.01 -0.01 0.01 -0.04 0.04 -0.02 -0.02 0.03 -0.02 4 1 -0.11 0.06 0.02 0.41 -0.19 -0.06 0.29 -0.14 -0.07 5 1 -0.01 0.08 -0.10 0.02 -0.30 0.34 0.03 -0.22 0.27 6 6 0.01 0.01 -0.00 -0.01 0.00 -0.01 0.02 0.02 0.01 7 6 -0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 8 6 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 0.01 -0.01 9 6 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.01 0.02 10 1 0.02 -0.01 0.02 -0.04 0.01 0.02 -0.13 0.03 -0.02 11 6 0.04 -0.04 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.01 12 1 -0.26 0.54 0.23 -0.10 0.01 0.10 0.05 -0.02 -0.04 13 1 0.13 -0.14 0.23 0.08 0.12 0.12 -0.04 -0.06 -0.06 14 1 -0.45 0.10 -0.35 0.08 0.03 -0.09 -0.03 -0.02 0.05 15 1 -0.01 -0.02 0.02 -0.00 0.01 0.01 -0.02 0.03 0.01 16 6 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.01 -0.02 17 1 0.03 0.06 0.03 -0.01 -0.02 -0.01 -0.02 0.25 0.12 18 1 0.06 -0.02 0.07 0.05 0.00 -0.01 0.23 -0.07 0.32 19 1 0.03 -0.05 -0.06 0.01 -0.06 -0.01 0.09 -0.29 -0.10 20 1 -0.16 -0.02 0.08 0.06 0.01 -0.01 -0.21 0.00 0.05 21 1 -0.05 -0.16 -0.05 0.02 0.05 0.04 -0.07 -0.20 -0.09 22 1 0.01 -0.01 -0.01 0.29 -0.10 -0.29 -0.22 0.13 0.20 23 1 -0.01 0.03 -0.04 -0.07 -0.09 -0.01 -0.01 -0.24 -0.07 24 8 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 0.01 -0.00 0.00 0.00 -0.00 26 1 0.03 -0.07 0.03 0.02 -0.09 0.02 -0.00 -0.00 -0.01 27 6 -0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.01 28 1 -0.03 0.07 -0.02 -0.06 0.19 -0.06 0.04 -0.04 0.03 29 1 0.02 -0.01 0.03 0.03 -0.01 0.09 -0.04 0.03 -0.01 30 1 0.04 0.02 -0.07 0.09 0.04 -0.18 -0.05 -0.03 0.06 31 1 -0.03 -0.01 0.07 -0.06 -0.03 0.08 -0.00 -0.01 0.00 32 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 -- 1526.0800 1532.2339 1551.7394 Red. masses -- 1.0616 1.1022 1.0558 Frc consts -- 1.4568 1.5246 1.4978 IR Inten -- 10.5470 52.8648 3.6589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.00 -0.00 0.00 0.01 0.00 -0.00 2 1 -0.15 -0.05 -0.22 -0.04 -0.00 -0.06 -0.00 -0.01 -0.01 3 6 0.02 -0.02 0.02 -0.00 0.00 0.00 -0.01 0.00 -0.00 4 1 -0.21 0.09 0.04 0.01 -0.00 -0.00 0.04 -0.02 -0.00 5 1 -0.02 0.17 -0.19 -0.00 -0.01 0.00 0.01 -0.01 0.04 6 6 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 -0.01 -0.00 -0.02 0.00 -0.00 0.01 -0.01 -0.03 0.00 8 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.03 0.01 0.01 0.00 9 6 0.00 0.01 0.00 0.01 0.01 0.04 0.01 0.01 -0.00 10 1 -0.04 0.01 0.02 -0.07 0.03 -0.03 -0.14 0.01 0.03 11 6 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.05 -0.03 -0.05 -0.05 -0.02 0.06 0.02 0.03 -0.02 13 1 -0.05 -0.07 -0.07 0.04 0.06 0.06 -0.02 -0.06 -0.03 14 1 -0.04 -0.02 0.07 0.05 0.02 -0.05 -0.07 -0.01 0.02 15 1 -0.05 0.01 0.04 0.01 0.04 -0.00 0.00 0.04 -0.02 16 6 -0.02 0.01 -0.03 0.01 -0.00 0.01 -0.02 -0.05 0.01 17 1 -0.00 0.35 0.17 0.01 -0.07 -0.03 0.48 0.22 0.11 18 1 0.25 -0.09 0.43 -0.07 0.02 -0.08 -0.33 -0.02 0.09 19 1 0.11 -0.32 -0.15 -0.02 0.09 0.03 0.07 0.53 -0.41 20 1 0.25 0.01 -0.10 -0.02 -0.00 0.01 0.04 0.02 -0.04 21 1 0.07 0.25 0.08 -0.00 -0.02 -0.00 0.02 0.04 0.02 22 1 0.18 -0.08 -0.17 0.05 0.02 -0.07 0.00 -0.00 0.00 23 1 0.02 -0.10 0.01 0.00 -0.12 -0.14 -0.08 -0.27 -0.00 24 8 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.01 0.01 0.05 -0.04 0.00 -0.01 0.00 26 1 0.02 -0.02 0.01 0.14 -0.40 0.10 -0.01 0.05 -0.01 27 6 0.00 0.00 -0.00 0.01 0.03 -0.02 0.00 -0.00 0.00 28 1 0.03 -0.05 0.02 0.19 -0.39 0.16 -0.00 0.02 -0.01 29 1 -0.02 0.01 -0.02 -0.13 0.06 -0.20 0.00 0.00 0.02 30 1 -0.04 -0.02 0.06 -0.21 -0.09 0.42 0.00 -0.00 -0.02 31 1 -0.01 -0.01 0.03 -0.22 -0.10 0.37 0.02 0.00 -0.04 32 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 -- 1556.8168 1716.3077 2747.8434 Red. masses -- 1.0608 1.2594 1.1004 Frc consts -- 1.5149 2.1857 4.8953 IR Inten -- 32.2737 2684.6208 285.4565 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 0.00 0.00 0.00 2 1 0.01 -0.01 0.05 -0.04 0.03 -0.03 -0.00 0.00 0.00 3 6 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 0.12 -0.05 -0.02 -0.00 0.01 0.01 0.00 0.00 0.00 5 1 -0.00 -0.11 0.10 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 8 6 -0.00 -0.00 0.01 -0.05 -0.00 -0.06 0.00 0.00 0.00 9 6 -0.03 -0.05 -0.00 -0.04 0.01 0.09 -0.00 0.00 0.00 10 1 0.35 -0.02 -0.11 -0.03 0.06 -0.04 -0.00 -0.01 -0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 12 1 0.00 -0.02 -0.00 -0.02 -0.04 0.03 0.00 0.00 -0.00 13 1 0.00 -0.00 0.01 0.01 0.01 0.03 -0.01 0.00 0.01 14 1 0.02 -0.01 0.02 0.03 0.01 -0.01 -0.00 -0.00 -0.00 15 1 -0.01 0.03 0.01 0.00 0.06 0.00 0.00 -0.00 0.00 16 6 -0.02 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 17 1 0.20 0.16 0.08 0.00 0.00 0.00 -0.00 0.00 -0.00 18 1 0.00 -0.03 0.14 -0.04 0.00 -0.00 0.00 -0.00 -0.00 19 1 0.09 0.05 -0.24 -0.02 0.06 0.01 0.00 -0.00 0.00 20 1 0.01 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 22 1 -0.02 0.00 0.01 0.05 0.04 -0.06 -0.00 -0.00 -0.00 23 1 0.17 0.77 0.05 0.77 -0.06 -0.53 0.01 -0.00 -0.01 24 8 0.00 -0.01 -0.00 0.03 0.01 -0.00 -0.00 -0.00 0.00 25 6 -0.01 0.02 -0.01 -0.04 -0.05 0.00 0.06 -0.05 -0.04 26 1 0.03 -0.12 0.03 0.02 0.17 0.04 -0.30 0.05 0.56 27 6 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 28 1 0.00 -0.05 0.01 -0.02 0.01 -0.02 0.01 -0.00 -0.03 29 1 0.00 -0.01 -0.04 0.03 -0.00 0.05 -0.00 -0.00 0.00 30 1 -0.00 0.00 0.05 -0.01 -0.01 -0.03 0.02 -0.02 0.01 31 1 -0.05 -0.01 0.09 0.17 0.06 -0.06 -0.44 0.62 -0.09 32 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 -- 2770.0159 3010.0905 3019.1215 Red. masses -- 1.0506 1.0365 1.0634 Frc consts -- 4.7496 5.5332 5.7112 IR Inten -- 402.6966 91.8826 39.7465 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 -0.03 0.02 0.06 2 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.75 -0.21 -0.40 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 4 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.11 0.14 5 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 6 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 -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 -0.01 -0.00 10 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.10 0.03 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 0.01 -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 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 18 1 0.00 -0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 19 1 0.01 -0.00 0.01 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 20 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 21 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.01 0.02 22 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.34 -0.04 -0.27 23 1 -0.06 0.01 0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.00 24 8 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.03 -0.05 0.00 -0.00 0.00 0.00 -0.00 -0.00 26 1 -0.39 0.08 0.65 0.01 -0.00 -0.02 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.04 -0.02 -0.03 0.00 0.00 0.00 28 1 -0.00 -0.00 -0.00 -0.25 0.07 0.43 0.00 -0.00 -0.00 29 1 0.01 0.03 -0.02 0.40 0.58 -0.15 -0.00 -0.00 0.00 30 1 0.00 -0.01 0.00 0.28 -0.38 0.04 -0.00 0.00 -0.00 31 1 0.37 -0.52 0.03 -0.01 0.01 -0.00 -0.00 0.00 -0.00 32 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 -- 3032.2042 3034.1473 3042.5445 Red. masses -- 1.0620 1.0380 1.0608 Frc consts -- 5.7528 5.6300 5.7859 IR Inten -- 22.4445 61.1496 125.2738 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 2 1 -0.10 0.03 0.06 -0.06 0.02 0.03 0.11 -0.03 -0.06 3 6 -0.02 0.04 -0.03 -0.01 0.02 -0.01 0.02 -0.03 0.01 4 1 -0.14 -0.39 0.50 -0.05 -0.14 0.19 0.08 0.23 -0.30 5 1 0.33 -0.09 -0.14 0.18 -0.05 -0.08 -0.33 0.09 0.14 6 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 -0.03 -0.04 -0.00 7 6 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.00 -0.02 -0.01 -0.00 -0.01 -0.00 0.00 0.05 0.02 11 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 12 1 0.01 0.00 0.00 -0.03 -0.00 -0.03 -0.05 -0.01 -0.04 13 1 -0.01 0.00 0.01 0.10 -0.01 -0.05 0.13 -0.02 -0.07 14 1 0.00 -0.01 -0.00 -0.00 0.04 0.02 -0.00 0.05 0.02 15 1 -0.06 -0.00 -0.04 0.02 0.00 0.01 -0.19 -0.01 -0.12 16 6 -0.01 0.01 0.01 0.03 -0.02 -0.02 0.01 -0.00 -0.01 17 1 -0.01 0.05 -0.08 0.03 -0.24 0.43 0.01 -0.08 0.14 18 1 -0.01 -0.14 -0.02 0.05 0.57 0.09 0.01 0.15 0.02 19 1 0.10 0.02 0.05 -0.48 -0.10 -0.23 -0.11 -0.02 -0.05 20 1 -0.00 0.51 0.18 -0.00 -0.06 -0.03 0.00 0.56 0.21 21 1 0.24 -0.06 -0.11 -0.05 0.01 0.02 0.37 -0.09 -0.17 22 1 -0.04 -0.01 -0.04 -0.02 -0.00 -0.01 0.05 0.01 0.05 23 1 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 24 8 -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 0.01 -0.00 0.00 0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.00 0.00 0.00 0.01 -0.00 -0.02 0.00 -0.00 -0.00 29 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 30 1 0.00 -0.00 0.00 -0.01 0.01 -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 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 -- 3046.1728 3061.0018 3063.5852 Red. masses -- 1.0440 1.0848 1.0957 Frc consts -- 5.7075 5.9889 6.0589 IR Inten -- 22.6863 92.7518 71.1264 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 -0.06 0.00 -0.02 2 1 -0.01 0.00 0.00 0.02 -0.00 -0.01 0.26 -0.08 -0.16 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 -0.03 4 1 -0.01 -0.03 0.04 0.02 0.05 -0.06 -0.06 -0.19 0.23 5 1 0.04 -0.01 -0.02 -0.02 0.00 0.01 -0.23 0.07 0.09 6 6 0.00 0.01 -0.00 -0.00 -0.02 -0.01 -0.00 0.01 0.00 7 6 -0.00 0.00 -0.00 -0.06 -0.00 -0.04 -0.01 -0.00 -0.01 8 6 -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 -0.02 -0.00 0.00 0.04 0.01 10 1 -0.00 -0.05 -0.01 0.01 0.20 0.06 -0.02 -0.48 -0.14 11 6 -0.03 -0.02 0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 -0.29 -0.05 -0.24 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 13 1 0.72 -0.10 -0.39 -0.02 0.00 0.01 -0.02 0.00 0.01 14 1 -0.02 0.32 0.14 0.00 -0.00 -0.00 -0.00 0.01 0.01 15 1 0.05 0.00 0.03 0.77 0.01 0.51 0.10 0.00 0.06 16 6 -0.01 0.01 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 17 1 -0.00 0.03 -0.05 -0.00 0.03 -0.05 -0.00 -0.00 0.00 18 1 -0.01 -0.12 -0.02 -0.00 -0.02 -0.00 0.00 0.01 0.00 19 1 0.09 0.02 0.04 -0.12 -0.03 -0.06 -0.01 -0.00 -0.00 20 1 -0.00 -0.07 -0.03 0.00 0.23 0.08 -0.00 -0.07 -0.03 21 1 -0.06 0.01 0.03 0.02 -0.00 -0.01 0.07 -0.01 -0.03 22 1 -0.02 -0.00 -0.01 0.03 0.00 0.03 0.51 0.08 0.44 23 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 24 8 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 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 29 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 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 -- 3069.0150 3073.1912 3073.5676 Red. masses -- 1.0873 1.0989 1.1007 Frc consts -- 6.0339 6.1149 6.1264 IR Inten -- 37.2345 126.0992 22.4929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.02 0.01 -0.00 0.00 -0.04 0.00 -0.01 2 1 0.01 -0.01 -0.01 -0.03 0.01 0.01 0.22 -0.06 -0.13 3 6 0.02 0.01 -0.02 0.01 0.00 -0.00 -0.05 -0.00 0.03 4 1 -0.05 -0.17 0.21 -0.01 -0.02 0.02 0.05 0.18 -0.22 5 1 -0.18 0.06 0.07 -0.06 0.02 0.02 0.49 -0.15 -0.20 6 6 -0.01 0.02 0.01 -0.00 0.00 0.00 0.03 -0.03 -0.02 7 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 -0.00 -0.06 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 10 1 0.04 0.78 0.23 -0.00 -0.04 -0.01 0.01 0.12 0.04 11 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 1 0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 -0.00 -0.01 14 1 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 15 1 -0.11 -0.00 -0.07 0.02 0.00 0.02 -0.12 -0.00 -0.08 16 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 18 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.04 -0.01 19 1 0.05 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.00 -0.17 -0.06 -0.00 -0.03 -0.01 0.01 0.28 0.10 21 1 0.08 -0.02 -0.04 0.05 -0.01 -0.02 -0.42 0.09 0.19 22 1 0.29 0.04 0.25 -0.04 -0.01 -0.04 0.32 0.05 0.28 23 1 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 8 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 -0.01 0.00 0.02 -0.00 0.00 0.00 27 6 0.00 0.00 -0.00 0.04 0.06 -0.06 0.00 0.01 -0.01 28 1 -0.01 0.00 0.01 -0.30 0.11 0.54 -0.04 0.01 0.06 29 1 -0.01 -0.01 0.00 -0.37 -0.54 0.13 -0.05 -0.07 0.02 30 1 0.01 -0.01 0.00 0.24 -0.29 0.03 0.03 -0.04 0.00 31 1 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 32 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 -- 3086.5619 3089.7176 3106.0733 Red. masses -- 1.1019 1.1002 1.1011 Frc consts -- 6.1849 6.1881 6.2587 IR Inten -- 95.7751 93.8874 63.8405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 2 1 0.00 -0.00 -0.00 0.12 -0.04 -0.07 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.04 -0.00 0.03 0.00 0.00 -0.00 4 1 0.00 0.00 -0.00 0.05 0.15 -0.19 -0.00 -0.00 0.00 5 1 0.00 -0.00 -0.00 0.46 -0.14 -0.18 -0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 -0.05 0.04 0.03 0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 12 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.08 -0.01 -0.07 13 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.00 0.02 14 1 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.10 0.04 15 1 -0.00 -0.00 -0.00 0.04 -0.00 0.03 -0.03 0.00 -0.02 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.08 0.04 17 1 0.00 -0.00 0.00 -0.00 0.03 -0.06 -0.04 0.32 -0.62 18 1 0.00 0.00 0.00 0.00 -0.01 -0.00 0.06 0.66 0.12 19 1 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.08 -0.00 0.05 20 1 -0.00 -0.00 -0.00 -0.01 -0.33 -0.12 0.00 0.04 0.01 21 1 0.00 -0.00 -0.00 0.63 -0.13 -0.28 -0.03 0.01 0.02 22 1 0.00 0.00 0.00 0.09 0.01 0.08 0.00 0.00 0.00 23 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 24 8 -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 0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 0.06 -0.06 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 -0.28 0.07 0.52 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 1 0.07 0.07 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 1 -0.48 0.63 -0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 1 -0.02 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 32 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 -- 3117.9246 3119.9157 3151.7265 Red. masses -- 1.0902 1.1051 1.1044 Frc consts -- 6.2444 6.3381 6.4636 IR Inten -- 23.8939 9.2547 26.4343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 4 1 -0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 0.06 -0.02 -0.02 -0.00 0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 8 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.00 0.05 0.01 0.00 -0.00 -0.00 0.00 0.02 0.01 11 6 0.07 -0.04 -0.00 0.01 -0.01 -0.00 -0.04 -0.06 -0.06 12 1 -0.45 -0.08 -0.42 -0.07 -0.01 -0.06 0.50 0.07 0.44 13 1 -0.43 0.05 0.24 -0.08 0.01 0.04 -0.02 -0.01 -0.01 14 1 -0.01 0.51 0.21 -0.00 0.07 0.03 -0.04 0.69 0.28 15 1 -0.04 -0.00 -0.02 0.13 -0.00 0.08 0.01 0.00 0.00 16 6 0.01 0.02 0.00 -0.06 -0.02 -0.06 -0.00 0.00 -0.00 17 1 0.00 -0.02 0.04 0.02 -0.23 0.40 -0.00 -0.00 0.01 18 1 -0.01 -0.15 -0.02 0.03 0.34 0.05 -0.00 -0.00 -0.00 19 1 -0.12 -0.02 -0.06 0.70 0.14 0.32 0.00 0.00 0.00 20 1 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.02 -0.00 -0.01 -0.00 0.00 0.00 22 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 24 8 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 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 1 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 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 24 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 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 35 and mass 78.91834 Molecular mass: 235.06975 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1914.688455 5376.476251 5705.556870 X 0.998821 0.046953 0.012355 Y -0.046472 0.998246 -0.036692 Z -0.014056 0.036075 0.999250 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04524 0.01611 0.01518 Rotational constants (GHZ): 0.94258 0.33567 0.31631 1 imaginary frequencies ignored. Zero-point vibrational energy 739637.1 (Joules/Mol) 176.77751 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.83 74.34 81.65 151.88 158.84 (Kelvin) 181.02 211.07 235.25 267.49 344.29 381.92 397.37 428.36 446.03 493.32 519.48 590.92 619.92 622.37 766.94 811.95 906.02 1054.68 1150.00 1192.03 1221.70 1244.85 1264.57 1315.48 1356.73 1405.17 1453.21 1467.79 1495.08 1513.63 1523.75 1573.90 1608.48 1631.16 1642.75 1691.72 1705.88 1712.11 1732.35 1854.04 1872.09 1885.03 1920.23 1933.19 1953.49 1977.52 1991.77 2014.84 2020.99 2032.86 2052.76 2075.41 2080.70 2162.07 2163.28 2165.47 2167.02 2167.56 2171.57 2186.31 2195.69 2204.54 2232.61 2239.91 2469.38 3953.53 3985.44 4330.85 4343.84 4362.67 4365.46 4377.54 4382.76 4404.10 4407.82 4415.63 4421.64 4422.18 4440.87 4445.41 4468.95 4486.00 4488.86 4534.63 Zero-point correction= 0.281713 (Hartree/Particle) Thermal correction to Energy= 0.296474 Thermal correction to Enthalpy= 0.297418 Thermal correction to Gibbs Free Energy= 0.238469 Sum of electronic and zero-point Energies= -3039.847900 Sum of electronic and thermal Energies= -3039.833138 Sum of electronic and thermal Enthalpies= -3039.832194 Sum of electronic and thermal Free Energies= -3039.891144 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 186.040 53.628 124.069 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.266 Rotational 0.889 2.981 32.441 Vibrational 184.263 47.667 49.363 Vibration 1 0.593 1.984 5.989 Vibration 2 0.596 1.977 4.752 Vibration 3 0.596 1.975 4.567 Vibration 4 0.605 1.945 3.349 Vibration 5 0.606 1.941 3.262 Vibration 6 0.611 1.927 3.009 Vibration 7 0.617 1.906 2.715 Vibration 8 0.623 1.887 2.509 Vibration 9 0.632 1.859 2.268 Vibration 10 0.657 1.780 1.808 Vibration 11 0.671 1.736 1.626 Vibration 12 0.678 1.717 1.557 Vibration 13 0.691 1.678 1.430 Vibration 14 0.699 1.655 1.362 Vibration 15 0.722 1.590 1.199 Vibration 16 0.735 1.552 1.118 Vibration 17 0.775 1.447 0.924 Vibration 18 0.792 1.403 0.856 Vibration 19 0.793 1.399 0.850 Vibration 20 0.888 1.177 0.580 Vibration 21 0.920 1.108 0.515 Q Log10(Q) Ln(Q) Total Bot 0.205147-109 -109.687935 -252.565804 Total V=0 0.777830D+20 19.890885 45.800454 Vib (Bot) 0.527866-124 -124.277477 -286.159465 Vib (Bot) 1 0.748003D+01 0.873903 2.012236 Vib (Bot) 2 0.400012D+01 0.602073 1.386324 Vib (Bot) 3 0.364012D+01 0.561116 1.292016 Vib (Bot) 4 0.194202D+01 0.288255 0.663731 Vib (Bot) 5 0.185500D+01 0.268345 0.617886 Vib (Bot) 6 0.162205D+01 0.210064 0.483689 Vib (Bot) 7 0.138347D+01 0.140971 0.324598 Vib (Bot) 8 0.123510D+01 0.091704 0.211156 Vib (Bot) 9 0.107811D+01 0.032661 0.075205 Vib (Bot) 10 0.819686D+00 -0.086352 -0.198834 Vib (Bot) 11 0.729744D+00 -0.136829 -0.315061 Vib (Bot) 12 0.697519D+00 -0.156444 -0.360225 Vib (Bot) 13 0.639573D+00 -0.194110 -0.446954 Vib (Bot) 14 0.609967D+00 -0.214694 -0.494351 Vib (Bot) 15 0.540567D+00 -0.267151 -0.615137 Vib (Bot) 16 0.507291D+00 -0.294743 -0.678671 Vib (Bot) 17 0.430545D+00 -0.365981 -0.842703 Vib (Bot) 18 0.404121D+00 -0.393488 -0.906041 Vib (Bot) 19 0.401992D+00 -0.395782 -0.911323 Vib (Bot) 20 0.299170D+00 -0.524082 -1.206743 Vib (Bot) 21 0.274243D+00 -0.561864 -1.293740 Vib (V=0) 0.200144D+06 5.301343 12.206793 Vib (V=0) 1 0.799672D+01 0.902912 2.079031 Vib (V=0) 2 0.453125D+01 0.656218 1.510997 Vib (V=0) 3 0.417430D+01 0.620583 1.428946 Vib (V=0) 4 0.250536D+01 0.398870 0.918431 Vib (V=0) 5 0.242121D+01 0.384032 0.884266 Vib (V=0) 6 0.219736D+01 0.341902 0.787258 Vib (V=0) 7 0.197105D+01 0.294699 0.678568 Vib (V=0) 8 0.183247D+01 0.263038 0.605666 Vib (V=0) 9 0.168841D+01 0.227477 0.523785 Vib (V=0) 10 0.146015D+01 0.164397 0.378538 Vib (V=0) 11 0.138461D+01 0.141326 0.325415 Vib (V=0) 12 0.135821D+01 0.132968 0.306171 Vib (V=0) 13 0.131182D+01 0.117875 0.271417 Vib (V=0) 14 0.128871D+01 0.110154 0.253640 Vib (V=0) 15 0.123635D+01 0.092142 0.212164 Vib (V=0) 16 0.121228D+01 0.083603 0.192504 Vib (V=0) 17 0.115983D+01 0.064393 0.148269 Vib (V=0) 18 0.114289D+01 0.058006 0.133564 Vib (V=0) 19 0.114156D+01 0.057498 0.132395 Vib (V=0) 20 0.108267D+01 0.034496 0.079429 Vib (V=0) 21 0.107027D+01 0.029494 0.067912 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.141661D+09 8.151249 18.768944 Rotational 0.274342D+07 6.438293 14.824716 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007521 0.000005889 0.000002630 2 1 -0.000007066 0.000007095 0.000001331 3 6 -0.000006041 -0.000003819 0.000006502 4 1 -0.000010473 -0.000003228 0.000009865 5 1 -0.000005452 -0.000008652 0.000008441 6 6 -0.000002718 -0.000004645 0.000005810 7 6 0.000003349 -0.000002597 -0.000003229 8 6 0.000002131 0.000004107 -0.000003941 9 6 -0.000001610 0.000003044 -0.000001818 10 1 -0.000001825 0.000010351 -0.000001119 11 6 0.000007491 0.000003195 -0.000010664 12 1 0.000010543 0.000003340 -0.000009392 13 1 0.000009142 0.000002847 -0.000009317 14 1 0.000008080 0.000008641 -0.000009292 15 1 0.000004412 -0.000001846 -0.000001748 16 6 0.000005633 -0.000008943 0.000000059 17 1 0.000009778 -0.000008527 -0.000004452 18 1 0.000005361 -0.000013028 0.000001141 19 1 0.000009398 -0.000008637 0.000004338 20 1 -0.000001798 -0.000008773 0.000004881 21 1 -0.000002619 -0.000000634 0.000004533 22 1 -0.000010665 0.000011876 0.000006969 23 1 -0.000002769 0.000000926 0.000002293 24 8 -0.000001887 -0.000002103 0.000000641 25 6 0.000002132 -0.000004030 -0.000004079 26 1 0.000003030 -0.000002486 -0.000001575 27 6 -0.000003884 -0.000000342 -0.000002384 28 1 -0.000006861 0.000005578 0.000002797 29 1 -0.000001837 0.000003784 -0.000000418 30 1 -0.000005628 -0.000001047 0.000007374 31 1 0.000002320 0.000003591 -0.000002997 32 35 -0.000002146 0.000009073 -0.000003180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013028 RMS 0.000005857 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013676 RMS 0.000002668 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 --- -0.01800 0.00217 0.00250 0.00278 0.00332 Eigenvalues --- 0.00415 0.00501 0.00615 0.01128 0.01462 Eigenvalues --- 0.01741 0.02071 0.03029 0.03639 0.03932 Eigenvalues --- 0.04009 0.04035 0.04243 0.04387 0.04414 Eigenvalues --- 0.04508 0.04524 0.04583 0.04717 0.04819 Eigenvalues --- 0.04855 0.05107 0.05179 0.05361 0.05625 Eigenvalues --- 0.05676 0.06179 0.06228 0.06407 0.06481 Eigenvalues --- 0.07053 0.07151 0.07257 0.07806 0.07946 Eigenvalues --- 0.08807 0.09458 0.10638 0.10823 0.12136 Eigenvalues --- 0.12285 0.12394 0.12637 0.13035 0.13276 Eigenvalues --- 0.14614 0.14812 0.15197 0.16287 0.16324 Eigenvalues --- 0.17155 0.18168 0.19194 0.20377 0.22535 Eigenvalues --- 0.23524 0.24321 0.25223 0.25852 0.25886 Eigenvalues --- 0.26640 0.27372 0.27602 0.28105 0.29800 Eigenvalues --- 0.30600 0.32499 0.32783 0.32938 0.32983 Eigenvalues --- 0.33110 0.33333 0.33366 0.33422 0.33572 Eigenvalues --- 0.33593 0.33666 0.33818 0.33927 0.33976 Eigenvalues --- 0.34370 0.34486 0.35045 0.35509 0.42017 Eigenvectors required to have negative eigenvalues: R25 R16 R18 R14 D59 1 0.65155 -0.58172 -0.24817 0.12219 -0.11814 D55 D41 D38 D68 D43 1 0.09133 0.07598 0.07479 0.07197 -0.07005 Angle between quadratic step and forces= 68.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033883 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07826 -0.00000 0.00000 -0.00001 -0.00001 2.07825 R2 2.90026 0.00000 0.00000 -0.00000 -0.00000 2.90026 R3 2.89308 -0.00000 0.00000 -0.00001 -0.00001 2.89306 R4 2.07371 -0.00001 0.00000 -0.00002 -0.00002 2.07370 R5 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 R6 2.07404 -0.00000 0.00000 0.00000 0.00000 2.07405 R7 2.90192 0.00000 0.00000 0.00001 0.00001 2.90193 R8 2.91695 0.00000 0.00000 0.00001 0.00001 2.91696 R9 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 R10 2.07194 0.00000 0.00000 0.00000 0.00000 2.07194 R11 2.88922 0.00000 0.00000 0.00000 0.00000 2.88923 R12 2.07084 0.00000 0.00000 0.00000 0.00000 2.07084 R13 2.93585 -0.00000 0.00000 -0.00002 -0.00002 2.93583 R14 2.75158 0.00000 0.00000 0.00001 0.00001 2.75159 R15 2.85675 0.00000 0.00000 -0.00000 -0.00000 2.85675 R16 4.59498 0.00000 0.00000 -0.00004 -0.00004 4.59494 R17 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 R18 2.27716 0.00000 0.00000 -0.00005 -0.00005 2.27711 R19 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R20 2.07620 0.00000 0.00000 0.00000 0.00000 2.07621 R21 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R22 2.07066 0.00000 0.00000 -0.00000 -0.00000 2.07066 R23 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 R24 2.07041 -0.00000 0.00000 -0.00002 -0.00002 2.07039 R25 2.90724 0.00000 0.00000 0.00009 0.00009 2.90732 R26 2.59374 0.00000 0.00000 -0.00001 -0.00001 2.59374 R27 2.11753 -0.00000 0.00000 0.00001 0.00001 2.11754 R28 2.91636 0.00000 0.00000 0.00001 0.00001 2.91637 R29 2.11810 0.00000 0.00000 0.00001 0.00001 2.11811 R30 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 R31 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 R32 2.07519 -0.00000 0.00000 -0.00001 -0.00001 2.07518 A1 1.91698 -0.00001 0.00000 -0.00003 -0.00003 1.91694 A2 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A3 1.87440 0.00000 0.00000 -0.00000 -0.00000 1.87440 A4 1.93230 0.00001 0.00000 0.00005 0.00005 1.93234 A5 1.92220 0.00000 0.00000 0.00002 0.00002 1.92222 A6 1.90511 -0.00001 0.00000 -0.00004 -0.00004 1.90508 A7 1.92887 0.00000 0.00000 -0.00001 -0.00001 1.92886 A8 1.89738 0.00000 0.00000 0.00003 0.00003 1.89741 A9 1.93302 -0.00001 0.00000 -0.00002 -0.00002 1.93300 A10 1.86579 -0.00000 0.00000 -0.00003 -0.00003 1.86576 A11 1.91385 0.00000 0.00000 -0.00001 -0.00001 1.91385 A12 1.92374 0.00000 0.00000 0.00003 0.00003 1.92377 A13 1.97448 0.00000 0.00000 0.00000 0.00000 1.97448 A14 1.93032 0.00000 0.00000 -0.00000 -0.00000 1.93032 A15 1.89925 -0.00000 0.00000 0.00000 0.00000 1.89925 A16 1.90175 -0.00000 0.00000 -0.00001 -0.00001 1.90174 A17 1.88463 -0.00000 0.00000 0.00001 0.00001 1.88464 A18 1.86999 0.00000 0.00000 -0.00000 -0.00000 1.86999 A19 1.95310 -0.00000 0.00000 0.00002 0.00002 1.95312 A20 1.88912 0.00000 0.00000 0.00001 0.00001 1.88913 A21 1.95614 -0.00000 0.00000 -0.00002 -0.00002 1.95611 A22 1.88501 -0.00000 0.00000 -0.00001 -0.00001 1.88499 A23 1.90372 0.00001 0.00000 0.00001 0.00001 1.90373 A24 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87369 A25 2.03431 0.00000 0.00000 0.00001 0.00001 2.03432 A26 2.02213 -0.00000 0.00000 0.00000 0.00000 2.02214 A27 1.75255 -0.00000 0.00000 0.00003 0.00003 1.75257 A28 2.03446 -0.00000 0.00000 -0.00001 -0.00001 2.03445 A29 1.84441 -0.00000 0.00000 -0.00005 -0.00005 1.84436 A30 1.69975 0.00000 0.00000 0.00002 0.00002 1.69976 A31 2.02294 -0.00001 0.00000 -0.00001 -0.00001 2.02293 A32 1.96132 0.00000 0.00000 -0.00003 -0.00003 1.96130 A33 1.82226 0.00000 0.00000 0.00006 0.00006 1.82232 A34 1.94922 -0.00000 0.00000 -0.00003 -0.00003 1.94918 A35 1.84720 0.00001 0.00000 0.00006 0.00006 1.84726 A36 1.84260 -0.00001 0.00000 -0.00004 -0.00004 1.84256 A37 1.95339 -0.00000 0.00000 -0.00000 -0.00000 1.95339 A38 1.89590 0.00000 0.00000 0.00002 0.00002 1.89592 A39 1.94207 -0.00000 0.00000 -0.00002 -0.00002 1.94205 A40 1.88632 -0.00000 0.00000 0.00000 0.00000 1.88632 A41 1.90239 0.00000 0.00000 -0.00001 -0.00001 1.90239 A42 1.88156 0.00000 0.00000 0.00000 0.00000 1.88156 A43 1.93506 0.00000 0.00000 0.00002 0.00002 1.93508 A44 1.90700 0.00000 0.00000 0.00001 0.00001 1.90701 A45 1.95239 -0.00000 0.00000 -0.00000 -0.00000 1.95239 A46 1.87544 -0.00000 0.00000 0.00000 0.00000 1.87544 A47 1.88406 0.00000 0.00000 -0.00001 -0.00001 1.88405 A48 1.90810 -0.00000 0.00000 -0.00002 -0.00002 1.90808 A49 1.89140 0.00000 0.00000 -0.00005 -0.00005 1.89135 A50 1.96849 -0.00000 0.00000 0.00004 0.00004 1.96852 A51 1.97458 0.00000 0.00000 0.00002 0.00002 1.97460 A52 1.97586 -0.00000 0.00000 -0.00002 -0.00002 1.97584 A53 1.86366 -0.00000 0.00000 -0.00000 -0.00000 1.86366 A54 1.81082 -0.00000 0.00000 -0.00002 -0.00002 1.81080 A55 1.85818 -0.00000 0.00000 -0.00002 -0.00002 1.85816 A56 1.92285 -0.00000 0.00000 -0.00001 -0.00001 1.92285 A57 1.96297 0.00000 0.00000 -0.00000 -0.00000 1.96297 A58 1.92181 0.00000 0.00000 0.00001 0.00001 1.92182 A59 1.88896 -0.00000 0.00000 -0.00000 -0.00000 1.88896 A60 1.87500 -0.00000 0.00000 -0.00001 -0.00001 1.87499 A61 1.88969 0.00000 0.00000 0.00001 0.00001 1.88970 A62 3.04973 0.00001 0.00000 0.00014 0.00014 3.04988 A63 3.02222 -0.00001 0.00000 -0.00008 -0.00008 3.02215 D1 0.96109 -0.00000 0.00000 -0.00005 -0.00005 0.96104 D2 3.00369 -0.00000 0.00000 -0.00007 -0.00007 3.00362 D3 -1.16345 0.00000 0.00000 -0.00003 -0.00003 -1.16347 D4 3.07474 0.00000 0.00000 -0.00004 -0.00004 3.07470 D5 -1.16584 0.00000 0.00000 -0.00006 -0.00006 -1.16590 D6 0.95021 0.00000 0.00000 -0.00002 -0.00002 0.95019 D7 -1.09984 -0.00000 0.00000 -0.00004 -0.00004 -1.09988 D8 0.94276 -0.00000 0.00000 -0.00005 -0.00005 0.94271 D9 3.05881 0.00000 0.00000 -0.00001 -0.00001 3.05880 D10 1.24413 -0.00000 0.00000 0.00002 0.00002 1.24415 D11 -1.02653 0.00000 0.00000 0.00010 0.00010 -1.02643 D12 -3.01487 0.00000 0.00000 0.00013 0.00013 -3.01474 D13 -0.87253 -0.00000 0.00000 0.00003 0.00003 -0.87249 D14 3.13999 0.00000 0.00000 0.00011 0.00011 3.14011 D15 1.15166 0.00001 0.00000 0.00014 0.00014 1.15180 D16 -2.99124 -0.00000 0.00000 -0.00000 -0.00000 -2.99124 D17 1.02128 -0.00000 0.00000 0.00008 0.00008 1.02136 D18 -0.96705 0.00000 0.00000 0.00010 0.00010 -0.96695 D19 -0.96580 0.00000 0.00000 0.00003 0.00003 -0.96577 D20 -3.10469 -0.00000 0.00000 0.00004 0.00004 -3.10465 D21 1.12885 -0.00000 0.00000 0.00005 0.00005 1.12889 D22 -3.09913 0.00000 0.00000 0.00005 0.00005 -3.09908 D23 1.04517 0.00000 0.00000 0.00006 0.00006 1.04523 D24 -1.00448 0.00000 0.00000 0.00007 0.00007 -1.00441 D25 1.13461 0.00000 0.00000 0.00007 0.00007 1.13468 D26 -1.00428 -0.00000 0.00000 0.00008 0.00008 -1.00419 D27 -3.05392 0.00000 0.00000 0.00009 0.00009 -3.05383 D28 0.83562 0.00000 0.00000 -0.00002 -0.00002 0.83560 D29 2.91076 -0.00000 0.00000 -0.00002 -0.00002 2.91075 D30 -1.30942 -0.00000 0.00000 -0.00002 -0.00002 -1.30944 D31 2.99033 0.00000 0.00000 -0.00002 -0.00002 2.99031 D32 -1.21771 -0.00000 0.00000 -0.00003 -0.00003 -1.21773 D33 0.84529 -0.00000 0.00000 -0.00003 -0.00003 0.84526 D34 -1.26737 0.00000 0.00000 -0.00003 -0.00003 -1.26739 D35 0.80778 -0.00000 0.00000 -0.00003 -0.00003 0.80775 D36 2.87078 -0.00000 0.00000 -0.00003 -0.00003 2.87074 D37 -0.74028 0.00000 0.00000 0.00003 0.00003 -0.74025 D38 3.04832 -0.00000 0.00000 0.00003 0.00003 3.04835 D39 1.24095 -0.00000 0.00000 -0.00001 -0.00001 1.24094 D40 -2.81785 0.00000 0.00000 0.00002 0.00002 -2.81783 D41 0.97074 -0.00000 0.00000 0.00002 0.00002 0.97076 D42 -0.83663 -0.00000 0.00000 -0.00002 -0.00002 -0.83665 D43 1.43422 -0.00000 0.00000 0.00002 0.00002 1.43424 D44 -1.06037 -0.00000 0.00000 0.00002 0.00002 -1.06035 D45 -2.86774 -0.00000 0.00000 -0.00002 -0.00002 -2.86776 D46 -2.87096 -0.00000 0.00000 -0.00016 -0.00016 -2.87112 D47 -0.80713 -0.00000 0.00000 -0.00014 -0.00014 -0.80727 D48 1.30815 -0.00000 0.00000 -0.00016 -0.00016 1.30799 D49 1.23951 -0.00000 0.00000 -0.00017 -0.00017 1.23933 D50 -2.97985 -0.00000 0.00000 -0.00015 -0.00015 -2.98000 D51 -0.86458 -0.00000 0.00000 -0.00017 -0.00017 -0.86475 D52 -0.79882 -0.00000 0.00000 -0.00016 -0.00016 -0.79898 D53 1.26501 -0.00000 0.00000 -0.00014 -0.00014 1.26487 D54 -2.90290 -0.00000 0.00000 -0.00016 -0.00016 -2.90306 D55 0.77780 -0.00000 0.00000 -0.00006 -0.00006 0.77774 D56 3.05424 -0.00000 0.00000 -0.00014 -0.00014 3.05411 D57 -1.23230 -0.00001 0.00000 -0.00016 -0.00016 -1.23247 D58 -3.01541 -0.00000 0.00000 -0.00005 -0.00005 -3.01545 D59 -0.73896 -0.00000 0.00000 -0.00013 -0.00013 -0.73909 D60 1.25768 -0.00000 0.00000 -0.00015 -0.00015 1.25752 D61 -1.15074 -0.00000 0.00000 -0.00006 -0.00006 -1.15080 D62 1.12571 -0.00000 0.00000 -0.00014 -0.00014 1.12557 D63 3.12234 -0.00000 0.00000 -0.00017 -0.00017 3.12218 D64 -0.79148 0.00000 0.00000 -0.00003 -0.00003 -0.79151 D65 1.28984 0.00000 0.00000 -0.00001 -0.00001 1.28983 D66 -2.92473 0.00000 0.00000 -0.00001 -0.00001 -2.92474 D67 2.99717 -0.00000 0.00000 -0.00004 -0.00004 2.99713 D68 -1.20469 -0.00000 0.00000 -0.00002 -0.00002 -1.20472 D69 0.86392 -0.00000 0.00000 -0.00002 -0.00002 0.86391 D70 1.04793 0.00000 0.00000 0.00001 0.00001 1.04794 D71 3.12925 0.00000 0.00000 0.00003 0.00003 3.12928 D72 -1.08532 0.00000 0.00000 0.00003 0.00003 -1.08529 D73 2.36103 -0.00000 0.00000 -0.00025 -0.00025 2.36078 D74 -1.78896 -0.00000 0.00000 -0.00016 -0.00016 -1.78913 D75 0.32014 -0.00000 0.00000 -0.00022 -0.00022 0.31992 D76 2.24443 -0.00000 0.00000 -0.00054 -0.00054 2.24389 D77 -1.92110 -0.00000 0.00000 -0.00050 -0.00050 -1.92160 D78 0.19488 -0.00000 0.00000 -0.00053 -0.00053 0.19435 D79 1.05648 -0.00000 0.00000 0.00007 0.00007 1.05656 D80 -3.11772 -0.00000 0.00000 0.00006 0.00006 -3.11765 D81 -1.00853 -0.00000 0.00000 0.00008 0.00008 -1.00846 D82 -3.05095 0.00000 0.00000 0.00013 0.00013 -3.05082 D83 -0.94197 0.00000 0.00000 0.00013 0.00013 -0.94184 D84 1.16722 0.00000 0.00000 0.00014 0.00014 1.16736 D85 -1.12467 0.00000 0.00000 0.00010 0.00010 -1.12457 D86 0.98432 -0.00000 0.00000 0.00009 0.00009 0.98441 D87 3.09350 0.00000 0.00000 0.00011 0.00011 3.09361 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001781 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-8.292569D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0998 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5348 -DE/DX = 0.0 ! ! R3 R(1,9) 1.531 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0974 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0983 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0975 -DE/DX = 0.0 ! ! R7 R(3,6) 1.5356 -DE/DX = 0.0 ! ! R8 R(6,7) 1.5436 -DE/DX = 0.0 ! ! R9 R(6,20) 1.098 -DE/DX = 0.0 ! ! R10 R(6,21) 1.0964 -DE/DX = 0.0 ! ! R11 R(7,8) 1.5289 -DE/DX = 0.0 ! ! R12 R(7,15) 1.0958 -DE/DX = 0.0 ! ! R13 R(7,16) 1.5536 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4561 -DE/DX = 0.0 ! ! R15 R(8,11) 1.5117 -DE/DX = 0.0 ! ! R16 R(8,32) 2.4316 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0966 -DE/DX = 0.0 ! ! R18 R(9,23) 1.205 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0932 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0987 -DE/DX = 0.0 ! ! R21 R(11,14) 1.0928 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0957 -DE/DX = 0.0 ! ! R23 R(16,18) 1.0967 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0956 -DE/DX = 0.0 ! ! R25 R(23,24) 1.5384 -DE/DX = 0.0 ! ! R26 R(24,25) 1.3726 -DE/DX = 0.0 ! ! R27 R(25,26) 1.1205 -DE/DX = 0.0 ! ! R28 R(25,27) 1.5433 -DE/DX = 0.0 ! ! R29 R(25,31) 1.1209 -DE/DX = 0.0 ! ! R30 R(27,28) 1.0984 -DE/DX = 0.0 ! ! R31 R(27,29) 1.1003 -DE/DX = 0.0 ! ! R32 R(27,30) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.8346 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5437 -DE/DX = 0.0 ! ! A3 A(2,1,22) 107.3953 -DE/DX = 0.0 ! ! A4 A(3,1,9) 110.7125 -DE/DX = 0.0 ! ! A5 A(3,1,22) 110.1339 -DE/DX = 0.0 ! ! A6 A(9,1,22) 109.1548 -DE/DX = 0.0 ! ! A7 A(1,3,4) 110.5162 -DE/DX = 0.0 ! ! A8 A(1,3,5) 108.7121 -DE/DX = 0.0 ! ! A9 A(1,3,6) 110.7537 -DE/DX = 0.0 ! ! A10 A(4,3,5) 106.9019 -DE/DX = 0.0 ! ! A11 A(4,3,6) 109.6557 -DE/DX = 0.0 ! ! A12 A(5,3,6) 110.2224 -DE/DX = 0.0 ! ! A13 A(3,6,7) 113.1294 -DE/DX = 0.0 ! ! A14 A(3,6,20) 110.5993 -DE/DX = 0.0 ! ! A15 A(3,6,21) 108.819 -DE/DX = 0.0 ! ! A16 A(7,6,20) 108.9621 -DE/DX = 0.0 ! ! A17 A(7,6,21) 107.9815 -DE/DX = 0.0 ! ! A18 A(20,6,21) 107.1426 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.9046 -DE/DX = 0.0 ! ! A20 A(6,7,15) 108.2385 -DE/DX = 0.0 ! ! A21 A(6,7,16) 112.0783 -DE/DX = 0.0 ! ! A22 A(8,7,15) 108.003 -DE/DX = 0.0 ! ! A23 A(8,7,16) 109.075 -DE/DX = 0.0 ! ! A24 A(15,7,16) 107.3542 -DE/DX = 0.0 ! ! A25 A(7,8,9) 116.5575 -DE/DX = 0.0 ! ! A26 A(7,8,11) 115.8597 -DE/DX = 0.0 ! ! A27 A(7,8,32) 100.4134 -DE/DX = 0.0 ! ! A28 A(9,8,11) 116.566 -DE/DX = 0.0 ! ! A29 A(9,8,32) 105.6769 -DE/DX = 0.0 ! ! A30 A(11,8,32) 97.3883 -DE/DX = 0.0 ! ! A31 A(1,9,8) 115.906 -DE/DX = 0.0 ! ! A32 A(1,9,10) 112.3754 -DE/DX = 0.0 ! ! A33 A(1,9,23) 104.408 -DE/DX = 0.0 ! ! A34 A(8,9,10) 111.6819 -DE/DX = 0.0 ! ! A35 A(8,9,23) 105.8366 -DE/DX = 0.0 ! ! A36 A(10,9,23) 105.5731 -DE/DX = 0.0 ! ! A37 A(8,11,12) 111.9213 -DE/DX = 0.0 ! ! A38 A(8,11,13) 108.6272 -DE/DX = 0.0 ! ! A39 A(8,11,14) 111.2723 -DE/DX = 0.0 ! ! A40 A(12,11,13) 108.078 -DE/DX = 0.0 ! ! A41 A(12,11,14) 108.9991 -DE/DX = 0.0 ! ! A42 A(13,11,14) 107.8056 -DE/DX = 0.0 ! ! A43 A(7,16,17) 110.871 -DE/DX = 0.0 ! ! A44 A(7,16,18) 109.2633 -DE/DX = 0.0 ! ! A45 A(7,16,19) 111.8639 -DE/DX = 0.0 ! ! A46 A(17,16,18) 107.4546 -DE/DX = 0.0 ! ! A47 A(17,16,19) 107.9488 -DE/DX = 0.0 ! ! A48 A(18,16,19) 109.3258 -DE/DX = 0.0 ! ! A49 A(23,24,25) 108.3693 -DE/DX = 0.0 ! ! A50 A(24,25,26) 112.7859 -DE/DX = 0.0 ! ! A51 A(24,25,27) 113.1353 -DE/DX = 0.0 ! ! A52 A(24,25,31) 113.2086 -DE/DX = 0.0 ! ! A53 A(26,25,27) 106.78 -DE/DX = 0.0 ! ! A54 A(26,25,31) 103.7526 -DE/DX = 0.0 ! ! A55 A(27,25,31) 106.4661 -DE/DX = 0.0 ! ! A56 A(25,27,28) 110.1713 -DE/DX = 0.0 ! ! A57 A(25,27,29) 112.4699 -DE/DX = 0.0 ! ! A58 A(25,27,30) 110.1117 -DE/DX = 0.0 ! ! A59 A(28,27,29) 108.2293 -DE/DX = 0.0 ! ! A60 A(28,27,30) 107.4296 -DE/DX = 0.0 ! ! A61 A(29,27,30) 108.271 -DE/DX = 0.0 ! ! A62 L(9,23,24,5,-1) 174.7369 -DE/DX = 0.0 ! ! A63 L(9,23,24,5,-2) 173.1607 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 55.0662 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 172.0987 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -66.6606 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) 176.1697 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) -66.7978 -DE/DX = 0.0 ! ! D6 D(9,1,3,6) 54.4429 -DE/DX = 0.0 ! ! D7 D(22,1,3,4) -63.0163 -DE/DX = 0.0 ! ! D8 D(22,1,3,5) 54.0162 -DE/DX = 0.0 ! ! D9 D(22,1,3,6) 175.2569 -DE/DX = 0.0 ! ! D10 D(2,1,9,8) 71.2834 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) -58.8161 -DE/DX = 0.0 ! ! D12 D(2,1,9,23) -172.7395 -DE/DX = 0.0 ! ! D13 D(3,1,9,8) -49.9921 -DE/DX = 0.0 ! ! D14 D(3,1,9,10) 179.9085 -DE/DX = 0.0 ! ! D15 D(3,1,9,23) 65.9851 -DE/DX = 0.0 ! ! D16 D(22,1,9,8) -171.3853 -DE/DX = 0.0 ! ! D17 D(22,1,9,10) 58.5152 -DE/DX = 0.0 ! ! D18 D(22,1,9,23) -55.4082 -DE/DX = 0.0 ! ! D19 D(1,3,6,7) -55.3363 -DE/DX = 0.0 ! ! D20 D(1,3,6,20) -177.8856 -DE/DX = 0.0 ! ! D21 D(1,3,6,21) 64.6783 -DE/DX = 0.0 ! ! D22 D(4,3,6,7) -177.5671 -DE/DX = 0.0 ! ! D23 D(4,3,6,20) 59.8836 -DE/DX = 0.0 ! ! D24 D(4,3,6,21) -57.5525 -DE/DX = 0.0 ! ! D25 D(5,3,6,7) 65.0085 -DE/DX = 0.0 ! ! D26 D(5,3,6,20) -57.5408 -DE/DX = 0.0 ! ! D27 D(5,3,6,21) -174.9769 -DE/DX = 0.0 ! ! D28 D(3,6,7,8) 47.8775 -DE/DX = 0.0 ! ! D29 D(3,6,7,15) 166.7745 -DE/DX = 0.0 ! ! D30 D(3,6,7,16) -75.0243 -DE/DX = 0.0 ! ! D31 D(20,6,7,8) 171.3335 -DE/DX = 0.0 ! ! D32 D(20,6,7,15) -69.7696 -DE/DX = 0.0 ! ! D33 D(20,6,7,16) 48.4316 -DE/DX = 0.0 ! ! D34 D(21,6,7,8) -72.6147 -DE/DX = 0.0 ! ! D35 D(21,6,7,15) 46.2822 -DE/DX = 0.0 ! ! D36 D(21,6,7,16) 164.4834 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) -42.4149 -DE/DX = 0.0 ! ! D38 D(6,7,8,11) 174.6557 -DE/DX = 0.0 ! ! D39 D(6,7,8,32) 71.1011 -DE/DX = 0.0 ! ! D40 D(15,7,8,9) -161.451 -DE/DX = 0.0 ! ! D41 D(15,7,8,11) 55.6196 -DE/DX = 0.0 ! ! D42 D(15,7,8,32) -47.9351 -DE/DX = 0.0 ! ! D43 D(16,7,8,9) 82.1749 -DE/DX = 0.0 ! ! D44 D(16,7,8,11) -60.7545 -DE/DX = 0.0 ! ! D45 D(16,7,8,32) -164.3091 -DE/DX = 0.0 ! ! D46 D(6,7,16,17) -164.4937 -DE/DX = 0.0 ! ! D47 D(6,7,16,18) -46.2449 -DE/DX = 0.0 ! ! D48 D(6,7,16,19) 74.9513 -DE/DX = 0.0 ! ! D49 D(8,7,16,17) 71.0184 -DE/DX = 0.0 ! ! D50 D(8,7,16,18) -170.7328 -DE/DX = 0.0 ! ! D51 D(8,7,16,19) -49.5366 -DE/DX = 0.0 ! ! D52 D(15,7,16,17) -45.7689 -DE/DX = 0.0 ! ! D53 D(15,7,16,18) 72.4799 -DE/DX = 0.0 ! ! D54 D(15,7,16,19) -166.3239 -DE/DX = 0.0 ! ! D55 D(7,8,9,1) 44.5645 -DE/DX = 0.0 ! ! D56 D(7,8,9,10) 174.9953 -DE/DX = 0.0 ! ! D57 D(7,8,9,23) -70.6059 -DE/DX = 0.0 ! ! D58 D(11,8,9,1) -172.77 -DE/DX = 0.0 ! ! D59 D(11,8,9,10) -42.3393 -DE/DX = 0.0 ! ! D60 D(11,8,9,23) 72.0596 -DE/DX = 0.0 ! ! D61 D(32,8,9,1) -65.9325 -DE/DX = 0.0 ! ! D62 D(32,8,9,10) 64.4983 -DE/DX = 0.0 ! ! D63 D(32,8,9,23) 178.8971 -DE/DX = 0.0 ! ! D64 D(7,8,11,12) -45.3485 -DE/DX = 0.0 ! ! D65 D(7,8,11,13) 73.9023 -DE/DX = 0.0 ! ! D66 D(7,8,11,14) -167.5746 -DE/DX = 0.0 ! ! D67 D(9,8,11,12) 171.7253 -DE/DX = 0.0 ! ! D68 D(9,8,11,13) -69.0239 -DE/DX = 0.0 ! ! D69 D(9,8,11,14) 49.4992 -DE/DX = 0.0 ! ! D70 D(32,8,11,12) 60.042 -DE/DX = 0.0 ! ! D71 D(32,8,11,13) 179.2928 -DE/DX = 0.0 ! ! D72 D(32,8,11,14) -62.1841 -DE/DX = 0.0 ! ! D73 D(1,9,24,25) 135.2772 -DE/DX = 0.0 ! ! D74 D(8,9,24,25) -102.5001 -DE/DX = 0.0 ! ! D75 D(10,9,24,25) 18.3428 -DE/DX = 0.0 ! ! D76 D(23,24,25,26) 128.5965 -DE/DX = 0.0 ! ! D77 D(23,24,25,27) -110.0711 -DE/DX = 0.0 ! ! D78 D(23,24,25,31) 11.1659 -DE/DX = 0.0 ! ! D79 D(24,25,27,28) 60.5321 -DE/DX = 0.0 ! ! D80 D(24,25,27,29) -178.6321 -DE/DX = 0.0 ! ! D81 D(24,25,27,30) -57.7848 -DE/DX = 0.0 ! ! D82 D(26,25,27,28) -174.8065 -DE/DX = 0.0 ! ! D83 D(26,25,27,29) -53.9707 -DE/DX = 0.0 ! ! D84 D(26,25,27,30) 66.8766 -DE/DX = 0.0 ! ! D85 D(31,25,27,28) -64.4387 -DE/DX = 0.0 ! ! D86 D(31,25,27,29) 56.3972 -DE/DX = 0.0 ! ! D87 D(31,25,27,30) 177.2445 -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 0.133930D+01 0.340415D+01 0.113550D+02 x 0.932225D+00 0.236948D+01 0.790373D+01 y 0.798409D+00 0.202935D+01 0.676919D+01 z 0.535921D+00 0.136218D+01 0.454373D+01 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 0.206118D+03 0.305435D+02 0.339842D+02 aniso 0.122325D+03 0.181267D+02 0.201686D+02 xx 0.173494D+03 0.257092D+02 0.286054D+02 yx 0.120073D+02 0.177930D+01 0.197974D+01 yy 0.184383D+03 0.273227D+02 0.304006D+02 zx 0.244474D+02 0.362274D+01 0.403084D+01 zy 0.447233D+02 0.662732D+01 0.737388D+01 zz 0.260476D+03 0.385986D+02 0.429467D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.14267234 0.10820327 -0.01124930 1 -1.71938658 -0.98367272 0.78933513 6 2.25478660 -0.32751368 1.56159511 1 2.67489241 -2.35533060 1.70081497 1 3.85911245 0.55517559 0.58760963 6 1.95692393 0.79251848 4.22203580 6 1.25010549 3.62246429 4.20131205 6 -0.92543174 4.17677399 2.38269144 6 -0.83713134 2.91624418 -0.06157679 1 -2.54430523 3.28679483 -1.17618901 6 -1.91443909 6.85678955 2.40311041 1 -2.17716528 7.56730035 4.32505439 1 -0.53575251 8.07974279 1.44695935 1 -3.70337518 7.00302545 1.38186876 1 0.64097638 4.15233315 6.10829278 6 3.53816154 5.32629498 3.50779776 1 3.16184128 7.30247873 3.99842175 1 5.19570115 4.72080825 4.59447527 1 3.97657528 5.24318275 1.48604623 1 3.69991430 0.54090959 5.31941204 1 0.45628920 -0.23430443 5.21534317 1 0.14779751 -0.55581896 -1.95418222 1 0.86673226 3.90086424 -1.20735539 8 3.12199148 4.75847342 -2.82919058 6 2.25595986 6.42660721 -4.61659797 1 3.36265522 8.23143383 -4.65848017 6 2.31498883 5.33980461 -7.32224653 1 1.11146115 3.65305223 -7.44243059 1 1.65958087 6.70907130 -8.74313492 1 4.24575687 4.76232001 -7.81728842 1 0.26618523 7.06400052 -4.26890945 35 -4.41963848 2.24016256 4.65291424 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.133930D+01 0.340415D+01 0.113550D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.133930D+01 0.340415D+01 0.113550D+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 0.206118D+03 0.305435D+02 0.339842D+02 aniso 0.122325D+03 0.181267D+02 0.201686D+02 xx 0.208133D+03 0.308421D+02 0.343165D+02 yx 0.207837D+02 0.307983D+01 0.342678D+01 yy 0.174008D+03 0.257853D+02 0.286900D+02 zx -0.532548D+02 -0.789155D+01 -0.878053D+01 zy -0.273745D+02 -0.405648D+01 -0.451345D+01 zz 0.236212D+03 0.350030D+02 0.389461D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\Freq\RB3LYP\6-31G(d)\C10H20Br1O1(1-)\BESSELMAN\2 2-Oct-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d) Freq\\C10H20OBr(-1) E2 TS\\-1,1\C,-0.0704867295,0.0615514469,0 .0160352049\H,-0.1500139793,0.1302370691,1.1107701853\C,1.4068614344,0 .0096943651,-0.3965331263\H,1.921541056,-0.8129790143,0.1179100431\H,1 .4648801022,-0.2006232847,-1.4721654368\C,2.108069664,1.3379396053,-0. 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I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 1 hours 22 minutes 38.7 seconds. Elapsed time: 0 days 0 hours 6 minutes 54.9 seconds. File lengths (MBytes): RWF= 389 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 22 16:19:01 2020.