Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286358/Gau-9487.inp" -scrdir="/scratch/webmo-13362/286358/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9488. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 8-Aug-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=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=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- C9H9O3Br R,R unobserved ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 O 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 O 2 B7 1 A6 3 D5 0 H 8 B8 2 A7 1 D6 0 C 1 B9 2 A8 3 D7 0 C 10 B10 1 A9 2 D8 0 C 11 B11 10 A10 1 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 10 B14 11 A13 12 D12 0 H 15 B15 10 A14 11 D13 0 H 14 B16 13 A15 12 D14 0 H 13 B17 14 A16 15 D15 0 H 12 B18 13 A17 14 D16 0 H 11 B19 12 A18 13 D17 0 H 1 B20 2 A19 3 D18 0 Br 1 B21 2 A20 3 D19 0 Variables: B1 1.54059 B2 1.53207 B3 1.34835 B4 0.97662 B5 1.2081 B6 1.0969 B7 1.41979 B8 0.97177 B9 1.50673 B10 1.40328 B11 1.39328 B12 1.39768 B13 1.39473 B14 1.40213 B15 1.08693 B16 1.08649 B17 1.08651 B18 1.08655 B19 1.08607 B20 1.0896 B21 1.99771 A1 110.34175 A2 111.77017 A3 106.34501 A4 124.35515 A5 110.05676 A6 110.08241 A7 107.14319 A8 112.7659 A9 122.0961 A10 120.4353 A11 120.26597 A12 119.72569 A13 118.92937 A14 119.49841 A15 120.249 A16 120.15861 A17 120.07802 A18 120.17396 A19 108.33532 A20 107.34983 D1 135.11818 D2 178.7459 D3 -46.26057 D4 120.82827 D5 -115.35016 D6 118.72181 D7 171.81899 D8 73.01187 D9 -175.78118 D10 0.06129 D11 -0.04875 D12 -0.05265 D13 -179.99482 D14 -179.65879 D15 179.68152 D16 179.52111 D17 178.05817 D18 47.72234 D19 -64.68042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5406 estimate D2E/DX2 ! ! R2 R(1,10) 1.5067 estimate D2E/DX2 ! ! R3 R(1,21) 1.0896 estimate D2E/DX2 ! ! R4 R(1,22) 1.9977 estimate D2E/DX2 ! ! R5 R(2,3) 1.5321 estimate D2E/DX2 ! ! R6 R(2,7) 1.0969 estimate D2E/DX2 ! ! R7 R(2,8) 1.4198 estimate D2E/DX2 ! ! R8 R(3,4) 1.3484 estimate D2E/DX2 ! ! R9 R(3,6) 1.2081 estimate D2E/DX2 ! ! R10 R(4,5) 0.9766 estimate D2E/DX2 ! ! R11 R(8,9) 0.9718 estimate D2E/DX2 ! ! R12 R(10,11) 1.4033 estimate D2E/DX2 ! ! R13 R(10,15) 1.4021 estimate D2E/DX2 ! ! R14 R(11,12) 1.3933 estimate D2E/DX2 ! ! R15 R(11,20) 1.0861 estimate D2E/DX2 ! ! R16 R(12,13) 1.3977 estimate D2E/DX2 ! ! R17 R(12,19) 1.0865 estimate D2E/DX2 ! ! R18 R(13,14) 1.3947 estimate D2E/DX2 ! ! R19 R(13,18) 1.0865 estimate D2E/DX2 ! ! R20 R(14,15) 1.3966 estimate D2E/DX2 ! ! R21 R(14,17) 1.0865 estimate D2E/DX2 ! ! R22 R(15,16) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,10) 112.7659 estimate D2E/DX2 ! ! A2 A(2,1,21) 108.3353 estimate D2E/DX2 ! ! A3 A(2,1,22) 107.3498 estimate D2E/DX2 ! ! A4 A(10,1,21) 111.6504 estimate D2E/DX2 ! ! A5 A(10,1,22) 111.7399 estimate D2E/DX2 ! ! A6 A(21,1,22) 104.5662 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.3417 estimate D2E/DX2 ! ! A8 A(1,2,7) 110.0568 estimate D2E/DX2 ! ! A9 A(1,2,8) 110.0824 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.3993 estimate D2E/DX2 ! ! A11 A(3,2,8) 104.9323 estimate D2E/DX2 ! ! A12 A(7,2,8) 111.9195 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.7702 estimate D2E/DX2 ! ! A14 A(2,3,6) 124.3552 estimate D2E/DX2 ! ! A15 A(4,3,6) 123.8594 estimate D2E/DX2 ! ! A16 A(3,4,5) 106.345 estimate D2E/DX2 ! ! A17 A(2,8,9) 107.1432 estimate D2E/DX2 ! ! A18 A(1,10,11) 122.0961 estimate D2E/DX2 ! ! A19 A(1,10,15) 118.8397 estimate D2E/DX2 ! ! A20 A(11,10,15) 118.9294 estimate D2E/DX2 ! ! A21 A(10,11,12) 120.4353 estimate D2E/DX2 ! ! A22 A(10,11,20) 119.3608 estimate D2E/DX2 ! ! A23 A(12,11,20) 120.174 estimate D2E/DX2 ! ! A24 A(11,12,13) 120.266 estimate D2E/DX2 ! ! A25 A(11,12,19) 119.6546 estimate D2E/DX2 ! ! A26 A(13,12,19) 120.078 estimate D2E/DX2 ! ! A27 A(12,13,14) 119.7257 estimate D2E/DX2 ! ! A28 A(12,13,18) 120.1148 estimate D2E/DX2 ! ! A29 A(14,13,18) 120.1586 estimate D2E/DX2 ! ! A30 A(13,14,15) 120.0659 estimate D2E/DX2 ! ! A31 A(13,14,17) 120.249 estimate D2E/DX2 ! ! A32 A(15,14,17) 119.6843 estimate D2E/DX2 ! ! A33 A(10,15,14) 120.5777 estimate D2E/DX2 ! ! A34 A(10,15,16) 119.4984 estimate D2E/DX2 ! ! A35 A(14,15,16) 119.9239 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 171.819 estimate D2E/DX2 ! ! D2 D(10,1,2,7) -67.3527 estimate D2E/DX2 ! ! D3 D(10,1,2,8) 56.4688 estimate D2E/DX2 ! ! D4 D(21,1,2,3) 47.7223 estimate D2E/DX2 ! ! D5 D(21,1,2,7) 168.5506 estimate D2E/DX2 ! ! D6 D(21,1,2,8) -67.6278 estimate D2E/DX2 ! ! D7 D(22,1,2,3) -64.6804 estimate D2E/DX2 ! ! D8 D(22,1,2,7) 56.1478 estimate D2E/DX2 ! ! D9 D(22,1,2,8) 179.9694 estimate D2E/DX2 ! ! D10 D(2,1,10,11) 73.0119 estimate D2E/DX2 ! ! D11 D(2,1,10,15) -102.7203 estimate D2E/DX2 ! ! D12 D(21,1,10,11) -164.7368 estimate D2E/DX2 ! ! D13 D(21,1,10,15) 19.531 estimate D2E/DX2 ! ! D14 D(22,1,10,11) -48.0194 estimate D2E/DX2 ! ! D15 D(22,1,10,15) 136.2484 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 135.1182 estimate D2E/DX2 ! ! D17 D(1,2,3,6) -46.2606 estimate D2E/DX2 ! ! D18 D(7,2,3,4) 13.8979 estimate D2E/DX2 ! ! D19 D(7,2,3,6) -167.4808 estimate D2E/DX2 ! ! D20 D(8,2,3,4) -106.3349 estimate D2E/DX2 ! ! D21 D(8,2,3,6) 72.2864 estimate D2E/DX2 ! ! D22 D(1,2,8,9) 118.7218 estimate D2E/DX2 ! ! D23 D(3,2,8,9) 0.0 estimate D2E/DX2 ! ! D24 D(7,2,8,9) -118.5455 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 178.7459 estimate D2E/DX2 ! ! D26 D(6,3,4,5) 0.1166 estimate D2E/DX2 ! ! D27 D(1,10,11,12) -175.7812 estimate D2E/DX2 ! ! D28 D(1,10,11,20) 6.2057 estimate D2E/DX2 ! ! D29 D(15,10,11,12) -0.0527 estimate D2E/DX2 ! ! D30 D(15,10,11,20) -178.0657 estimate D2E/DX2 ! ! D31 D(1,10,15,14) 175.9017 estimate D2E/DX2 ! ! D32 D(1,10,15,16) -4.1255 estimate D2E/DX2 ! ! D33 D(11,10,15,14) 0.0324 estimate D2E/DX2 ! ! D34 D(11,10,15,16) -179.9948 estimate D2E/DX2 ! ! D35 D(10,11,12,13) 0.0613 estimate D2E/DX2 ! ! D36 D(10,11,12,19) -179.5104 estimate D2E/DX2 ! ! D37 D(20,11,12,13) 178.0582 estimate D2E/DX2 ! ! D38 D(20,11,12,19) -1.5135 estimate D2E/DX2 ! ! D39 D(11,12,13,14) -0.0488 estimate D2E/DX2 ! ! D40 D(11,12,13,18) -179.702 estimate D2E/DX2 ! ! D41 D(19,12,13,14) 179.5211 estimate D2E/DX2 ! ! D42 D(19,12,13,18) -0.1321 estimate D2E/DX2 ! ! D43 D(12,13,14,15) 0.0285 estimate D2E/DX2 ! ! D44 D(12,13,14,17) -179.6588 estimate D2E/DX2 ! ! D45 D(18,13,14,15) 179.6815 estimate D2E/DX2 ! ! D46 D(18,13,14,17) -0.0057 estimate D2E/DX2 ! ! D47 D(13,14,15,10) -0.0207 estimate D2E/DX2 ! ! D48 D(13,14,15,16) -179.9933 estimate D2E/DX2 ! ! D49 D(17,14,15,10) 179.6683 estimate D2E/DX2 ! ! D50 D(17,14,15,16) -0.3043 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 117 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540590 3 6 0 1.436522 0.000000 2.073166 4 8 0 1.596991 0.883601 3.078926 5 1 0 2.526099 0.803971 3.369105 6 8 0 2.315463 -0.720581 1.663610 7 1 0 -0.528035 0.884794 1.916774 8 8 0 -0.570924 -1.205068 2.028107 9 1 0 0.115424 -1.658374 2.545572 10 6 0 -1.375212 -0.197706 -0.583056 11 6 0 -2.350573 0.810690 -0.551311 12 6 0 -3.638291 0.562132 -1.021648 13 6 0 -3.972087 -0.696558 -1.529372 14 6 0 -3.009665 -1.705397 -1.564892 15 6 0 -1.718431 -1.457447 -1.094151 16 1 0 -0.970178 -2.245294 -1.123022 17 1 0 -3.258339 -2.685305 -1.962894 18 1 0 -4.975669 -0.886259 -1.899980 19 1 0 -4.381368 1.354523 -0.998461 20 1 0 -2.083866 1.798207 -0.186305 21 1 0 0.695790 -0.765262 -0.342765 22 35 0 0.815484 1.723646 -0.595729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540590 0.000000 3 C 2.522224 1.532068 0.000000 4 O 3.579234 2.386966 1.348352 0.000000 5 H 4.287006 3.220406 1.874302 0.976621 0.000000 6 O 2.940782 2.428114 1.208102 2.256706 2.297246 7 H 2.176168 1.096903 2.160278 2.422051 3.382830 8 O 2.427213 1.419795 2.341807 3.188513 3.927604 9 H 3.040307 1.942554 2.172250 2.990175 3.542980 10 C 1.506735 2.537749 3.873042 4.838732 5.642975 11 C 2.546832 3.249378 4.678374 5.363505 6.257127 12 C 3.820591 4.485334 5.970560 6.657794 7.572114 13 C 4.312962 5.068267 6.535787 7.399184 8.274847 14 C 3.796755 4.648708 5.992698 7.034859 7.828534 15 C 2.504860 3.466846 4.702103 5.821263 6.561304 16 H 2.691425 3.616272 4.587937 5.834099 6.457645 17 H 4.656242 5.486533 6.748508 7.856925 8.606102 18 H 5.399320 6.113940 7.595231 8.433372 9.321838 19 H 4.693404 5.241936 6.716953 7.251732 8.190961 20 H 2.758760 3.249341 4.553228 5.004692 5.906033 21 H 1.089605 2.148669 2.640272 3.903701 4.426117 22 Br 1.997714 2.863534 3.237227 3.849612 4.414965 6 7 8 9 10 6 O 0.000000 7 H 3.275180 0.000000 8 O 2.949376 2.093266 0.000000 9 H 2.549016 2.697616 0.971767 0.000000 10 C 4.352239 2.852835 2.912015 3.760833 0.000000 11 C 5.387258 3.068970 3.726101 4.665630 1.403281 12 C 6.656061 4.290936 4.672552 5.634367 2.427188 13 C 7.051878 5.122313 4.947943 5.851325 2.808580 14 C 6.304766 4.998958 4.371205 5.163750 2.430756 15 C 4.941712 3.996099 3.336010 4.080562 1.402129 16 H 4.570066 4.385579 3.342318 3.870606 2.155976 17 H 6.933898 5.937339 5.034023 5.723909 3.411491 18 H 8.117094 6.122556 5.910438 6.802817 3.895084 19 H 7.499347 4.854628 5.498281 6.469842 3.408658 20 H 5.396348 2.770898 4.026447 4.924224 2.154825 21 H 2.578930 3.053843 2.723790 3.078468 2.160766 22 Br 3.650861 2.970082 4.169414 4.668609 2.913915 11 12 13 14 15 11 C 0.000000 12 C 1.393275 0.000000 13 C 2.420270 1.397678 0.000000 14 C 2.791495 2.414948 1.394730 0.000000 15 C 2.416345 2.787439 2.418126 1.396554 0.000000 16 H 3.401673 3.874370 3.402228 2.155515 1.086931 17 H 3.877962 3.402375 2.156963 1.086491 2.152596 18 H 3.404361 2.158213 1.086515 2.156025 3.403706 19 H 2.149378 1.086547 2.157849 3.400812 3.873960 20 H 1.086072 2.154511 3.404858 3.877222 3.399560 21 H 3.436196 4.583352 4.816827 4.013458 2.621481 22 Br 3.295357 4.622406 5.445173 5.227751 4.097377 16 17 18 19 20 16 H 0.000000 17 H 2.476828 0.000000 18 H 4.300535 2.487920 0.000000 19 H 4.960888 4.302503 2.487375 0.000000 20 H 4.297400 4.963622 4.301809 2.476887 0.000000 21 H 2.361090 4.684711 5.882602 5.540844 3.784487 22 Br 4.383961 6.156624 6.484607 5.225487 2.929065 21 22 21 H 0.000000 22 Br 2.504592 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179833 -0.051182 -0.443297 2 6 0 0.961397 -0.984084 0.501304 3 6 0 2.433139 -1.055496 0.081654 4 8 0 3.260839 -0.950477 1.140870 5 1 0 4.168678 -1.025620 0.788776 6 8 0 2.811111 -1.213303 -1.054896 7 1 0 0.894061 -0.617243 1.532851 8 8 0 0.481274 -2.314677 0.379557 9 1 0 1.223873 -2.859997 0.070520 10 6 0 -1.307238 -0.091979 -0.204116 11 6 0 -1.897840 0.501209 0.922168 12 6 0 -3.265089 0.367968 1.154747 13 6 0 -4.062889 -0.360142 0.267688 14 6 0 -3.485117 -0.953651 -0.854452 15 6 0 -2.114848 -0.820511 -1.088973 16 1 0 -1.667012 -1.283908 -1.964258 17 1 0 -4.098241 -1.516884 -1.552528 18 1 0 -5.129677 -0.458415 0.448854 19 1 0 -3.710537 0.839239 2.026564 20 1 0 -1.284794 1.093483 1.595175 21 1 0 0.429227 -0.316137 -1.470351 22 35 0 0.917158 1.790295 -0.206291 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9038601 0.4083704 0.3239676 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1101.6304414799 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 228 RedAO= T EigKep= 4.72D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3145.74789884 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0067 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.90191 -61.86365 -56.38410 -56.38028 -56.38019 Alpha occ. eigenvalues -- -19.21764 -19.17191 -19.16165 -10.33851 -10.27038 Alpha occ. eigenvalues -- -10.25550 -10.20652 -10.19582 -10.19440 -10.19398 Alpha occ. eigenvalues -- -10.19364 -10.19341 -8.57413 -6.52760 -6.51522 Alpha occ. eigenvalues -- -6.51501 -2.64324 -2.63983 -2.63965 -2.62978 Alpha occ. eigenvalues -- -2.62978 -1.12851 -1.05069 -1.03519 -0.86581 Alpha occ. eigenvalues -- -0.82259 -0.75045 -0.74686 -0.73825 -0.67296 Alpha occ. eigenvalues -- -0.61904 -0.60863 -0.57965 -0.54955 -0.51559 Alpha occ. eigenvalues -- -0.50832 -0.49585 -0.47525 -0.45683 -0.45305 Alpha occ. eigenvalues -- -0.43622 -0.42953 -0.42335 -0.41314 -0.38024 Alpha occ. eigenvalues -- -0.37047 -0.36101 -0.34949 -0.34359 -0.33853 Alpha occ. eigenvalues -- -0.30236 -0.29325 -0.27971 -0.27597 -0.25292 Alpha occ. eigenvalues -- -0.24659 Alpha virt. eigenvalues -- -0.03369 -0.01391 -0.00344 0.01734 0.05906 Alpha virt. eigenvalues -- 0.08407 0.09140 0.11714 0.12835 0.14727 Alpha virt. eigenvalues -- 0.15688 0.16087 0.18634 0.19090 0.19783 Alpha virt. eigenvalues -- 0.21914 0.22948 0.23388 0.28463 0.30032 Alpha virt. eigenvalues -- 0.30710 0.31144 0.32940 0.33833 0.35697 Alpha virt. eigenvalues -- 0.42402 0.43664 0.45060 0.46808 0.48242 Alpha virt. eigenvalues -- 0.49114 0.50362 0.50862 0.52713 0.54097 Alpha virt. eigenvalues -- 0.55418 0.55938 0.56594 0.57886 0.58078 Alpha virt. eigenvalues -- 0.59177 0.59532 0.61083 0.61606 0.61741 Alpha virt. eigenvalues -- 0.63751 0.64916 0.66630 0.67650 0.70002 Alpha virt. eigenvalues -- 0.73124 0.74791 0.76960 0.77903 0.78949 Alpha virt. eigenvalues -- 0.80349 0.82201 0.83010 0.83574 0.83614 Alpha virt. eigenvalues -- 0.85526 0.86854 0.87629 0.89045 0.90202 Alpha virt. eigenvalues -- 0.91772 0.93012 0.94156 0.95900 0.98756 Alpha virt. eigenvalues -- 0.99113 1.00096 1.01271 1.03025 1.07108 Alpha virt. eigenvalues -- 1.07520 1.09462 1.11598 1.13147 1.16389 Alpha virt. eigenvalues -- 1.17662 1.18884 1.23823 1.26805 1.29440 Alpha virt. eigenvalues -- 1.31789 1.37930 1.41291 1.42840 1.43702 Alpha virt. eigenvalues -- 1.45382 1.46588 1.48122 1.49384 1.50666 Alpha virt. eigenvalues -- 1.53148 1.56518 1.59786 1.62139 1.64868 Alpha virt. eigenvalues -- 1.69468 1.71567 1.73579 1.76038 1.79675 Alpha virt. eigenvalues -- 1.80328 1.81672 1.83484 1.86729 1.87448 Alpha virt. eigenvalues -- 1.89242 1.91893 1.92980 1.94454 1.97476 Alpha virt. eigenvalues -- 1.98510 2.00789 2.04054 2.06098 2.07393 Alpha virt. eigenvalues -- 2.13166 2.14238 2.15125 2.16323 2.21117 Alpha virt. eigenvalues -- 2.23265 2.25431 2.29721 2.31271 2.31744 Alpha virt. eigenvalues -- 2.35443 2.38129 2.42753 2.47214 2.50916 Alpha virt. eigenvalues -- 2.53629 2.57363 2.58265 2.61126 2.64951 Alpha virt. eigenvalues -- 2.70577 2.72050 2.72424 2.74482 2.74899 Alpha virt. eigenvalues -- 2.78027 2.81585 2.89901 2.91766 2.97837 Alpha virt. eigenvalues -- 3.04998 3.08101 3.40388 3.78701 3.87444 Alpha virt. eigenvalues -- 4.08702 4.11644 4.14599 4.20375 4.29029 Alpha virt. eigenvalues -- 4.32605 4.34117 4.42254 4.62510 4.70362 Alpha virt. eigenvalues -- 8.66140 73.66790 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.323579 0.287868 -0.028461 0.000176 -0.000378 -0.001894 2 C 0.287868 4.999214 0.294231 -0.077203 0.010114 -0.078777 3 C -0.028461 0.294231 4.491099 0.262790 -0.007027 0.533767 4 O 0.000176 -0.077203 0.262790 8.224281 0.215729 -0.085946 5 H -0.000378 0.010114 -0.007027 0.215729 0.358441 0.009821 6 O -0.001894 -0.078777 0.533767 -0.085946 0.009821 8.056468 7 H -0.058932 0.362604 -0.044163 0.006969 -0.000413 0.003007 8 O -0.047276 0.228899 -0.009906 -0.000353 -0.000232 -0.005822 9 H 0.004311 -0.044497 0.002638 0.000927 -0.000302 0.006105 10 C 0.313403 -0.040454 0.005106 -0.000072 0.000004 0.000323 11 C -0.062919 -0.004592 0.000125 -0.000003 0.000000 0.000000 12 C 0.006115 0.000057 0.000001 0.000000 0.000000 0.000000 13 C 0.000358 0.000020 0.000000 0.000000 0.000000 0.000000 14 C 0.006644 -0.000197 0.000000 0.000000 0.000000 0.000000 15 C -0.041729 -0.002708 0.000011 0.000000 0.000000 -0.000021 16 H -0.009600 0.000083 -0.000019 0.000000 0.000000 -0.000005 17 H -0.000186 0.000001 0.000000 0.000000 0.000000 0.000000 18 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000173 -0.000001 0.000000 0.000000 0.000000 0.000000 20 H -0.009894 -0.000053 -0.000027 -0.000001 0.000000 0.000000 21 H 0.341221 -0.038397 -0.008593 0.000384 -0.000028 0.013349 22 Br 0.225909 -0.048220 0.007284 -0.000593 0.000062 -0.001946 7 8 9 10 11 12 1 C -0.058932 -0.047276 0.004311 0.313403 -0.062919 0.006115 2 C 0.362604 0.228899 -0.044497 -0.040454 -0.004592 0.000057 3 C -0.044163 -0.009906 0.002638 0.005106 0.000125 0.000001 4 O 0.006969 -0.000353 0.000927 -0.000072 -0.000003 0.000000 5 H -0.000413 -0.000232 -0.000302 0.000004 0.000000 0.000000 6 O 0.003007 -0.005822 0.006105 0.000323 0.000000 0.000000 7 H 0.583056 -0.037080 0.004777 -0.006997 0.003246 -0.000039 8 O -0.037080 8.247570 0.245211 -0.006946 -0.000848 -0.000022 9 H 0.004777 0.245211 0.366349 -0.000260 -0.000002 0.000000 10 C -0.006997 -0.006946 -0.000260 4.718274 0.531005 -0.016281 11 C 0.003246 -0.000848 -0.000002 0.531005 4.976931 0.526352 12 C -0.000039 -0.000022 0.000000 -0.016281 0.526352 4.860961 13 C -0.000004 0.000013 -0.000001 -0.034468 -0.034822 0.545642 14 C 0.000006 -0.000041 0.000001 -0.019718 -0.045710 -0.026104 15 C 0.000284 0.005809 0.000026 0.538539 -0.045212 -0.044561 16 H 0.000008 0.000399 -0.000006 -0.043920 0.006073 0.000342 17 H 0.000000 -0.000003 0.000000 0.003852 0.000811 0.004535 18 H 0.000000 0.000000 0.000000 0.000664 0.004757 -0.042784 19 H 0.000003 0.000000 0.000000 0.003522 -0.039587 0.358377 20 H 0.001315 0.000020 0.000000 -0.045138 0.355654 -0.040921 21 H 0.006117 0.001205 0.000809 -0.037760 0.005030 -0.000135 22 Br 0.006260 0.002975 -0.000133 -0.047298 -0.010929 0.000197 13 14 15 16 17 18 1 C 0.000358 0.006644 -0.041729 -0.009600 -0.000186 0.000007 2 C 0.000020 -0.000197 -0.002708 0.000083 0.000001 0.000000 3 C 0.000000 0.000000 0.000011 -0.000019 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 -0.000021 -0.000005 0.000000 0.000000 7 H -0.000004 0.000006 0.000284 0.000008 0.000000 0.000000 8 O 0.000013 -0.000041 0.005809 0.000399 -0.000003 0.000000 9 H -0.000001 0.000001 0.000026 -0.000006 0.000000 0.000000 10 C -0.034468 -0.019718 0.538539 -0.043920 0.003852 0.000664 11 C -0.034822 -0.045710 -0.045212 0.006073 0.000811 0.004757 12 C 0.545642 -0.026104 -0.044561 0.000342 0.004535 -0.042784 13 C 4.848422 0.551640 -0.035985 0.004723 -0.042789 0.359283 14 C 0.551640 4.863837 0.522286 -0.043198 0.357599 -0.042968 15 C -0.035985 0.522286 4.943356 0.354159 -0.039281 0.004759 16 H 0.004723 -0.043198 0.354159 0.595091 -0.005529 -0.000174 17 H -0.042789 0.357599 -0.039281 -0.005529 0.592395 -0.005520 18 H 0.359283 -0.042968 0.004759 -0.000174 -0.005520 0.594166 19 H -0.042471 0.004496 0.000879 0.000017 -0.000184 -0.005445 20 H 0.004477 0.000411 0.005508 -0.000168 0.000016 -0.000168 21 H 0.000006 0.000134 -0.004885 0.006751 -0.000010 0.000000 22 Br 0.000015 -0.000173 0.003121 0.000045 0.000002 0.000000 19 20 21 22 1 C -0.000173 -0.009894 0.341221 0.225909 2 C -0.000001 -0.000053 -0.038397 -0.048220 3 C 0.000000 -0.000027 -0.008593 0.007284 4 O 0.000000 -0.000001 0.000384 -0.000593 5 H 0.000000 0.000000 -0.000028 0.000062 6 O 0.000000 0.000000 0.013349 -0.001946 7 H 0.000003 0.001315 0.006117 0.006260 8 O 0.000000 0.000020 0.001205 0.002975 9 H 0.000000 0.000000 0.000809 -0.000133 10 C 0.003522 -0.045138 -0.037760 -0.047298 11 C -0.039587 0.355654 0.005030 -0.010929 12 C 0.358377 -0.040921 -0.000135 0.000197 13 C -0.042471 0.004477 0.000006 0.000015 14 C 0.004496 0.000411 0.000134 -0.000173 15 C 0.000879 0.005508 -0.004885 0.003121 16 H 0.000017 -0.000168 0.006751 0.000045 17 H -0.000184 0.000016 -0.000010 0.000002 18 H -0.005445 -0.000168 0.000000 0.000000 19 H 0.591088 -0.005200 0.000002 0.000000 20 H -0.005200 0.577389 0.000161 0.010750 21 H 0.000002 0.000161 0.546294 -0.034428 22 Br 0.000000 0.010750 -0.034428 35.027400 Mulliken charges: 1 1 C -0.248149 2 C 0.152011 3 C 0.501144 4 O -0.547085 5 H 0.414208 6 O -0.448428 7 H 0.169979 8 O -0.623571 9 H 0.414048 10 C 0.184621 11 C -0.165358 12 C -0.131732 13 C -0.124058 14 C -0.128943 15 C -0.164353 16 H 0.134929 17 H 0.134290 18 H 0.133422 19 H 0.134677 20 H 0.145871 21 H 0.202774 22 Br -0.140298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045375 2 C 0.321990 3 C 0.501144 4 O -0.132877 6 O -0.448428 8 O -0.209524 10 C 0.184621 11 C -0.019487 12 C 0.002945 13 C 0.009365 14 C 0.005347 15 C -0.029424 22 Br -0.140298 Electronic spatial extent (au): = 3325.0566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3594 Y= -1.3891 Z= 0.8363 Tot= 1.6607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.3732 YY= -86.7868 ZZ= -87.3709 XY= -3.6685 XZ= 3.9991 YZ= 3.1640 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.8038 YY= -4.6098 ZZ= -5.1940 XY= -3.6685 XZ= 3.9991 YZ= 3.1640 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 74.8903 YYY= 28.7978 ZZZ= -4.8488 XYY= 36.1922 XXY= -6.9162 XXZ= 20.2712 XZZ= 3.4009 YZZ= 16.3368 YYZ= -3.6030 XYZ= -14.8363 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2315.6385 YYYY= -804.1383 ZZZZ= -387.0784 XXXY= -2.0740 XXXZ= 55.8277 YYYX= -16.2686 YYYZ= -1.2113 ZZZX= -3.6313 ZZZY= -0.3650 XXYY= -590.4204 XXZZ= -545.1758 YYZZ= -215.0252 XXYZ= 0.7427 YYXZ= 14.3312 ZZXY= 17.8743 N-N= 1.101630441480D+03 E-N=-9.676078506224D+03 KE= 3.124786287647D+03 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004512532 -0.003810744 0.001191977 2 6 0.013054189 0.002485542 0.002511491 3 6 -0.001729620 0.018142012 -0.005825096 4 8 0.001391686 -0.001551917 0.000535833 5 1 0.000638768 0.000693057 0.000635333 6 8 0.003035463 -0.006385221 0.001802209 7 1 -0.002355578 -0.003710308 0.000554799 8 8 -0.005852180 -0.002162532 0.001482042 9 1 -0.005022219 -0.003970161 -0.003376660 10 6 -0.001557410 -0.001116275 -0.000095794 11 6 0.001198575 -0.001078252 -0.000493356 12 6 0.000307086 -0.000200749 -0.000064904 13 6 0.000233130 0.000227090 0.000257776 14 6 0.001034778 0.000422181 0.000249528 15 6 0.000329524 0.001828167 -0.000303814 16 1 -0.000221449 -0.000069839 0.000239304 17 1 -0.000049353 -0.000075395 0.000030542 18 1 -0.000101359 -0.000002498 -0.000010265 19 1 -0.000052335 0.000053626 0.000026794 20 1 -0.000215474 0.000074422 0.000151874 21 1 0.000021059 0.000164429 -0.000556076 22 35 0.000425252 0.000043366 0.001056463 ------------------------------------------------------------------- Cartesian Forces: Max 0.018142012 RMS 0.003418052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012772450 RMS 0.002608773 Search for a local minimum. Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00342 0.00677 0.00848 0.01430 Eigenvalues --- 0.01509 0.02064 0.02096 0.02113 0.02129 Eigenvalues --- 0.02136 0.02144 0.02147 0.02156 0.02375 Eigenvalues --- 0.04751 0.04910 0.05660 0.05710 0.07896 Eigenvalues --- 0.10410 0.14203 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17050 Eigenvalues --- 0.17907 0.19406 0.22000 0.22000 0.23230 Eigenvalues --- 0.23451 0.24929 0.24995 0.25000 0.28467 Eigenvalues --- 0.29233 0.31681 0.34027 0.34858 0.35170 Eigenvalues --- 0.35215 0.35219 0.35221 0.35271 0.41677 Eigenvalues --- 0.41833 0.42491 0.45428 0.45723 0.46284 Eigenvalues --- 0.46572 0.52047 0.53018 0.55373 1.00855 RFO step: Lambda=-6.54474536D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05121850 RMS(Int)= 0.00376605 Iteration 2 RMS(Cart)= 0.00435059 RMS(Int)= 0.00088854 Iteration 3 RMS(Cart)= 0.00003790 RMS(Int)= 0.00088774 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00088774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91129 -0.00168 0.00000 -0.00576 -0.00576 2.90554 R2 2.84732 -0.00083 0.00000 -0.00257 -0.00257 2.84475 R3 2.05905 0.00007 0.00000 0.00021 0.00021 2.05926 R4 3.77513 -0.00010 0.00000 -0.00070 -0.00070 3.77443 R5 2.89519 0.00214 0.00000 0.00714 0.00714 2.90233 R6 2.07285 -0.00167 0.00000 -0.00481 -0.00481 2.06804 R7 2.68302 0.00893 0.00000 0.02069 0.02069 2.70371 R8 2.54802 0.00055 0.00000 0.00099 0.00099 2.54901 R9 2.28298 0.00540 0.00000 0.00532 0.00532 2.28831 R10 1.84555 0.00074 0.00000 0.00140 0.00140 1.84695 R11 1.83637 -0.00349 0.00000 -0.00651 -0.00651 1.82986 R12 2.65182 -0.00148 0.00000 -0.00338 -0.00337 2.64844 R13 2.64964 -0.00205 0.00000 -0.00465 -0.00465 2.64499 R14 2.63291 -0.00048 0.00000 -0.00097 -0.00097 2.63194 R15 2.05238 0.00007 0.00000 0.00018 0.00018 2.05256 R16 2.64123 -0.00050 0.00000 -0.00090 -0.00091 2.64032 R17 2.05328 0.00007 0.00000 0.00021 0.00021 2.05348 R18 2.63566 -0.00014 0.00000 -0.00017 -0.00017 2.63548 R19 2.05322 0.00010 0.00000 0.00027 0.00027 2.05349 R20 2.63910 -0.00103 0.00000 -0.00224 -0.00224 2.63686 R21 2.05317 0.00007 0.00000 0.00019 0.00019 2.05336 R22 2.05400 -0.00011 0.00000 -0.00030 -0.00030 2.05370 A1 1.96814 0.00251 0.00000 0.01109 0.01106 1.97920 A2 1.89081 0.00018 0.00000 0.00534 0.00529 1.89610 A3 1.87361 -0.00282 0.00000 -0.01595 -0.01594 1.85767 A4 1.94867 -0.00109 0.00000 -0.00080 -0.00088 1.94779 A5 1.95023 0.00063 0.00000 0.00212 0.00217 1.95239 A6 1.82502 0.00034 0.00000 -0.00330 -0.00329 1.82173 A7 1.92583 -0.00267 0.00000 0.00263 0.00290 1.92873 A8 1.92085 0.00310 0.00000 -0.00853 -0.00960 1.91125 A9 1.92130 -0.00819 0.00000 -0.03839 -0.03981 1.88149 A10 1.90938 -0.00219 0.00000 -0.00694 -0.00654 1.90283 A11 1.83141 0.01277 0.00000 0.09473 0.09513 1.92655 A12 1.95336 -0.00258 0.00000 -0.03913 -0.04048 1.91289 A13 1.95076 0.00242 0.00000 0.00817 0.00324 1.95400 A14 2.17041 -0.00063 0.00000 -0.00362 -0.00859 2.16181 A15 2.16175 -0.00185 0.00000 -0.00855 -0.01353 2.14823 A16 1.85607 0.00153 0.00000 0.00921 0.00921 1.86528 A17 1.87000 0.01011 0.00000 0.06069 0.06069 1.93069 A18 2.13098 -0.00017 0.00000 -0.00012 -0.00015 2.13083 A19 2.07414 -0.00039 0.00000 -0.00096 -0.00100 2.07315 A20 2.07571 0.00058 0.00000 0.00197 0.00195 2.07766 A21 2.10199 -0.00005 0.00000 -0.00039 -0.00038 2.10161 A22 2.08324 0.00023 0.00000 0.00147 0.00146 2.08470 A23 2.09743 -0.00018 0.00000 -0.00098 -0.00098 2.09645 A24 2.09904 -0.00027 0.00000 -0.00075 -0.00075 2.09829 A25 2.08837 0.00013 0.00000 0.00033 0.00033 2.08869 A26 2.09576 0.00014 0.00000 0.00043 0.00043 2.09618 A27 2.08961 -0.00023 0.00000 -0.00037 -0.00038 2.08923 A28 2.09640 0.00009 0.00000 0.00006 0.00006 2.09646 A29 2.09716 0.00014 0.00000 0.00031 0.00031 2.09748 A30 2.09555 -0.00003 0.00000 0.00004 0.00004 2.09558 A31 2.09874 0.00000 0.00000 -0.00012 -0.00012 2.09862 A32 2.08889 0.00003 0.00000 0.00009 0.00009 2.08897 A33 2.10448 0.00000 0.00000 -0.00049 -0.00049 2.10399 A34 2.08564 0.00010 0.00000 0.00084 0.00083 2.08647 A35 2.09307 -0.00010 0.00000 -0.00034 -0.00035 2.09272 D1 2.99881 0.00397 0.00000 0.04989 0.04971 3.04851 D2 -1.17553 0.00153 0.00000 0.03740 0.03724 -1.13829 D3 0.98557 -0.00521 0.00000 -0.04425 -0.04381 0.94176 D4 0.83291 0.00352 0.00000 0.03942 0.03918 0.87210 D5 2.94176 0.00108 0.00000 0.02693 0.02672 2.96848 D6 -1.18033 -0.00566 0.00000 -0.05472 -0.05433 -1.23466 D7 -1.12889 0.00441 0.00000 0.04848 0.04825 -1.08064 D8 0.97996 0.00197 0.00000 0.03598 0.03578 1.01574 D9 3.14106 -0.00478 0.00000 -0.04566 -0.04527 3.09579 D10 1.27430 -0.00083 0.00000 -0.00903 -0.00903 1.26527 D11 -1.79281 -0.00115 0.00000 -0.02314 -0.02313 -1.81594 D12 -2.87520 0.00044 0.00000 0.00550 0.00550 -2.86970 D13 0.34088 0.00012 0.00000 -0.00860 -0.00859 0.33229 D14 -0.83810 0.00058 0.00000 0.00221 0.00220 -0.83590 D15 2.37798 0.00025 0.00000 -0.01189 -0.01190 2.36609 D16 2.35826 0.00167 0.00000 -0.03622 -0.03697 2.32129 D17 -0.80740 -0.00104 0.00000 -0.21630 -0.21671 -1.02411 D18 0.24256 0.00094 0.00000 -0.02281 -0.02270 0.21987 D19 -2.92309 -0.00177 0.00000 -0.20289 -0.20245 -3.12554 D20 -1.85589 -0.00209 0.00000 -0.02648 -0.02634 -1.88223 D21 1.26164 -0.00480 0.00000 -0.20655 -0.20608 1.05555 D22 2.07209 -0.00065 0.00000 -0.05401 -0.05514 2.01694 D23 0.00000 -0.00057 0.00000 -0.09108 -0.09118 -0.09118 D24 -2.06901 -0.00430 0.00000 -0.11946 -0.11823 -2.18724 D25 3.11970 -0.00113 0.00000 -0.08249 -0.08204 3.03766 D26 0.00203 0.00155 0.00000 0.09645 0.09600 0.09803 D27 -3.06796 -0.00017 0.00000 -0.00839 -0.00840 -3.07636 D28 0.10831 -0.00026 0.00000 -0.01176 -0.01177 0.09654 D29 -0.00092 0.00011 0.00000 0.00561 0.00561 0.00469 D30 -3.10783 0.00003 0.00000 0.00223 0.00224 -3.10560 D31 3.07006 0.00017 0.00000 0.00803 0.00803 3.07809 D32 -0.07200 0.00033 0.00000 0.01384 0.01384 -0.05816 D33 0.00057 -0.00011 0.00000 -0.00554 -0.00555 -0.00498 D34 -3.14150 0.00004 0.00000 0.00027 0.00027 -3.14123 D35 0.00107 -0.00004 0.00000 -0.00200 -0.00200 -0.00093 D36 -3.13305 -0.00007 0.00000 -0.00290 -0.00290 -3.13594 D37 3.10770 0.00006 0.00000 0.00144 0.00144 3.10914 D38 -0.02642 0.00002 0.00000 0.00055 0.00055 -0.02586 D39 -0.00085 -0.00004 0.00000 -0.00175 -0.00175 -0.00260 D40 -3.13639 -0.00003 0.00000 -0.00108 -0.00108 -3.13747 D41 3.13323 -0.00001 0.00000 -0.00086 -0.00085 3.13238 D42 -0.00231 0.00000 0.00000 -0.00018 -0.00018 -0.00249 D43 0.00050 0.00004 0.00000 0.00182 0.00182 0.00232 D44 -3.13564 -0.00003 0.00000 -0.00050 -0.00050 -3.13614 D45 3.13603 0.00003 0.00000 0.00115 0.00115 3.13718 D46 -0.00010 -0.00004 0.00000 -0.00118 -0.00118 -0.00128 D47 -0.00036 0.00003 0.00000 0.00187 0.00186 0.00150 D48 -3.14148 -0.00012 0.00000 -0.00397 -0.00397 3.13774 D49 3.13580 0.00010 0.00000 0.00418 0.00417 3.13998 D50 -0.00531 -0.00005 0.00000 -0.00166 -0.00166 -0.00697 Item Value Threshold Converged? Maximum Force 0.012772 0.000450 NO RMS Force 0.002609 0.000300 NO Maximum Displacement 0.242561 0.001800 NO RMS Displacement 0.052974 0.001200 NO Predicted change in Energy=-3.912261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002440 -0.017580 0.002545 2 6 0 0.027239 -0.009077 1.539866 3 6 0 1.472895 0.056024 2.054326 4 8 0 1.622317 0.982998 3.022757 5 1 0 2.535388 0.895928 3.360333 6 8 0 2.320209 -0.768326 1.791967 7 1 0 -0.522476 0.862064 1.909389 8 8 0 -0.609930 -1.206819 1.994240 9 1 0 0.020997 -1.771664 2.463844 10 6 0 -1.375765 -0.208582 -0.572105 11 6 0 -2.346520 0.801390 -0.529904 12 6 0 -3.634591 0.561459 -1.002229 13 6 0 -3.970474 -0.690275 -1.524255 14 6 0 -3.008822 -1.699141 -1.573552 15 6 0 -1.718275 -1.458552 -1.100624 16 1 0 -0.972002 -2.247746 -1.137012 17 1 0 -3.259105 -2.674270 -1.982409 18 1 0 -4.974886 -0.874429 -1.895833 19 1 0 -4.376381 1.354832 -0.968608 20 1 0 -2.078694 1.783968 -0.152319 21 1 0 0.694494 -0.780685 -0.352714 22 35 0 0.821079 1.706798 -0.585441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537545 0.000000 3 C 2.525364 1.535848 0.000000 4 O 3.570272 2.393210 1.348876 0.000000 5 H 4.304076 3.228615 1.881485 0.977363 0.000000 6 O 3.022864 2.428524 1.210920 2.251451 2.296914 7 H 2.164570 1.094358 2.156899 2.419577 3.384807 8 O 2.399195 1.430743 2.436502 3.291819 4.022534 9 H 3.022441 1.990097 2.369843 3.234930 3.773844 10 C 1.505375 2.543352 3.883687 4.830258 5.655186 11 C 2.543979 3.252005 4.671375 5.329733 6.243069 12 C 3.817441 4.494080 5.973643 6.634252 7.563892 13 C 4.309023 5.082772 6.556941 7.399626 8.288636 14 C 3.792021 4.665549 6.027262 7.054599 7.862307 15 C 2.500848 3.481376 4.736161 5.841489 6.598285 16 H 2.687335 3.629848 4.633522 5.871276 6.512342 17 H 4.651421 5.505427 6.792758 7.890220 8.652593 18 H 5.395535 6.129772 7.618621 8.435974 9.336256 19 H 4.690493 5.248291 6.711115 7.214820 8.168408 20 H 2.756933 3.242446 4.524253 4.941674 5.866609 21 H 1.089714 2.149992 2.664552 3.919852 4.470643 22 Br 1.997342 2.844528 3.180926 3.766293 4.377842 6 7 8 9 10 6 O 0.000000 7 H 3.279149 0.000000 8 O 2.969665 2.072468 0.000000 9 H 2.597014 2.745780 0.968322 0.000000 10 C 4.422938 2.834113 2.858165 3.689330 0.000000 11 C 5.443662 3.046468 3.663325 4.603072 1.401496 12 C 6.710850 4.272370 4.610229 5.551617 2.424926 13 C 7.111689 5.107676 4.892840 5.745101 2.805553 14 C 6.371162 4.987240 4.327378 5.048329 2.427248 15 C 5.015262 3.984391 3.296966 3.978510 1.399668 16 H 4.648254 4.376477 3.319543 3.765484 2.154143 17 H 7.000521 5.927975 4.998527 5.598476 3.408158 18 H 8.174934 6.108934 5.856278 6.691089 3.892207 19 H 7.548039 4.835108 5.433846 6.394814 3.406637 20 H 5.444705 2.742692 3.963558 4.888306 2.154202 21 H 2.691238 3.049057 2.718696 3.060824 2.159029 22 Br 3.745090 2.956837 4.146288 4.694461 2.914615 11 12 13 14 15 11 C 0.000000 12 C 1.392762 0.000000 13 C 2.418889 1.397199 0.000000 14 C 2.789354 2.414189 1.394638 0.000000 15 C 2.414074 2.786107 2.417046 1.395369 0.000000 16 H 3.399281 3.872877 3.400956 2.154105 1.086772 17 H 3.875925 3.401718 2.156893 1.086593 2.151667 18 H 3.403298 2.157937 1.086658 2.156252 3.402803 19 H 2.149208 1.086657 2.157769 3.400430 3.872736 20 H 1.086168 2.153530 3.403369 3.875189 3.397517 21 H 3.432510 4.578668 4.810676 4.006064 2.615402 22 Br 3.294925 4.619362 5.439329 5.219666 4.090620 16 17 18 19 20 16 H 0.000000 17 H 2.475370 0.000000 18 H 4.299405 2.488138 0.000000 19 H 4.959508 4.302298 2.487480 0.000000 20 H 4.295243 4.961702 4.300563 2.475853 0.000000 21 H 2.354698 4.676806 5.876382 5.536563 3.782615 22 Br 4.376961 6.147616 6.478662 5.223436 2.932956 21 22 21 H 0.000000 22 Br 2.501551 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172295 -0.067379 -0.454027 2 6 0 0.970819 -0.982934 0.488397 3 6 0 2.453979 -1.002979 0.090068 4 8 0 3.264599 -0.838034 1.155504 5 1 0 4.180529 -0.958398 0.836406 6 8 0 2.855562 -1.348374 -0.998858 7 1 0 0.882279 -0.616353 1.515723 8 8 0 0.412761 -2.297251 0.398021 9 1 0 1.057828 -2.916861 0.027049 10 6 0 -1.311530 -0.098211 -0.202103 11 6 0 -1.888126 0.504349 0.924240 12 6 0 -3.255268 0.388569 1.163617 13 6 0 -4.065525 -0.329751 0.280631 14 6 0 -3.499893 -0.928678 -0.844697 15 6 0 -2.130235 -0.812338 -1.084608 16 1 0 -1.691677 -1.283154 -1.960435 17 1 0 -4.122685 -1.485067 -1.539854 18 1 0 -5.132621 -0.415770 0.467000 19 1 0 -3.690584 0.865058 2.037850 20 1 0 -1.264857 1.088299 1.595286 21 1 0 0.410072 -0.334661 -1.483346 22 35 0 0.926550 1.768637 -0.231490 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9153494 0.4060700 0.3239086 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1101.6234487601 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 228 RedAO= T EigKep= 4.68D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/286358/Gau-9488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.009123 0.000134 0.002455 Ang= 1.08 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3145.74978857 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001494563 -0.001632041 0.000090724 2 6 0.001766370 0.000087027 -0.002591599 3 6 -0.008330836 -0.009319371 0.015993090 4 8 0.001110292 0.004218780 -0.004489295 5 1 -0.000175234 -0.000046528 -0.000915456 6 8 0.002367449 0.000731290 -0.005747591 7 1 -0.001161600 -0.001788642 0.000926909 8 8 0.000321505 0.006375161 0.001312193 9 1 0.003893706 0.000135629 -0.002668259 10 6 0.000092645 0.000012846 -0.000431942 11 6 0.000616362 -0.000093037 -0.000023400 12 6 -0.000156363 -0.000001463 -0.000030490 13 6 -0.000097722 0.000063025 -0.000044134 14 6 0.000118012 -0.000142960 -0.000041319 15 6 0.000156612 0.000434127 -0.000366646 16 1 -0.000062999 -0.000105949 0.000091375 17 1 -0.000057966 -0.000002423 -0.000023246 18 1 0.000002641 -0.000009363 -0.000002723 19 1 0.000004625 -0.000004663 -0.000000112 20 1 -0.000117433 0.000044171 0.000119744 21 1 0.000024556 -0.000303476 -0.000359989 22 35 0.001179942 0.001347857 -0.000797834 ------------------------------------------------------------------- Cartesian Forces: Max 0.015993090 RMS 0.002967809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007761118 RMS 0.001612732 Search for a local minimum. Step number 2 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.89D-03 DEPred=-3.91D-03 R= 4.83D-01 Trust test= 4.83D-01 RLast= 4.58D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00315 0.00676 0.01215 0.01504 Eigenvalues --- 0.01819 0.02064 0.02097 0.02113 0.02129 Eigenvalues --- 0.02136 0.02145 0.02147 0.02156 0.02371 Eigenvalues --- 0.04645 0.05029 0.05619 0.05793 0.07864 Eigenvalues --- 0.10545 0.14146 0.15979 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16138 0.17841 Eigenvalues --- 0.17941 0.19888 0.22000 0.22001 0.23166 Eigenvalues --- 0.23460 0.24867 0.24923 0.24965 0.28539 Eigenvalues --- 0.29572 0.31674 0.33996 0.34859 0.35170 Eigenvalues --- 0.35215 0.35218 0.35221 0.35270 0.41639 Eigenvalues --- 0.41830 0.44384 0.45428 0.45692 0.46283 Eigenvalues --- 0.46573 0.52055 0.53049 0.55399 1.00432 RFO step: Lambda=-3.76968904D-03 EMin= 2.27948017D-03 Quartic linear search produced a step of -0.29580. Iteration 1 RMS(Cart)= 0.08733489 RMS(Int)= 0.01026641 Iteration 2 RMS(Cart)= 0.01686236 RMS(Int)= 0.00151214 Iteration 3 RMS(Cart)= 0.00040574 RMS(Int)= 0.00148767 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00148767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90554 0.00181 0.00170 -0.00086 0.00084 2.90638 R2 2.84475 -0.00019 0.00076 -0.00265 -0.00189 2.84285 R3 2.05926 0.00034 -0.00006 0.00083 0.00077 2.06003 R4 3.77443 0.00188 0.00021 0.00799 0.00820 3.78263 R5 2.90233 -0.00330 -0.00211 -0.00115 -0.00327 2.89907 R6 2.06804 -0.00053 0.00142 -0.00525 -0.00382 2.06421 R7 2.70371 -0.00776 -0.00612 0.00613 0.00001 2.70372 R8 2.54901 -0.00091 -0.00029 -0.00021 -0.00051 2.54850 R9 2.28831 0.00240 -0.00158 0.00627 0.00470 2.29301 R10 1.84695 -0.00048 -0.00041 0.00063 0.00021 1.84716 R11 1.82986 0.00116 0.00193 -0.00428 -0.00235 1.82751 R12 2.64844 -0.00026 0.00100 -0.00336 -0.00236 2.64608 R13 2.64499 -0.00010 0.00138 -0.00425 -0.00287 2.64212 R14 2.63194 0.00020 0.00029 -0.00057 -0.00028 2.63165 R15 2.05256 0.00005 -0.00005 0.00026 0.00020 2.05276 R16 2.64032 0.00002 0.00027 -0.00074 -0.00048 2.63985 R17 2.05348 -0.00001 -0.00006 0.00017 0.00011 2.05359 R18 2.63548 0.00008 0.00005 -0.00003 0.00002 2.63551 R19 2.05349 0.00000 -0.00008 0.00024 0.00016 2.05365 R20 2.63686 0.00004 0.00066 -0.00191 -0.00125 2.63561 R21 2.05336 0.00003 -0.00006 0.00022 0.00016 2.05352 R22 2.05370 0.00003 0.00009 -0.00020 -0.00012 2.05359 A1 1.97920 0.00203 -0.00327 0.01684 0.01356 1.99275 A2 1.89610 -0.00039 -0.00156 0.00459 0.00300 1.89910 A3 1.85767 -0.00046 0.00471 -0.01437 -0.00966 1.84801 A4 1.94779 -0.00069 0.00026 -0.00276 -0.00255 1.94524 A5 1.95239 -0.00061 -0.00064 0.00059 -0.00004 1.95236 A6 1.82173 -0.00004 0.00097 -0.00719 -0.00623 1.81550 A7 1.92873 0.00071 -0.00086 0.00236 0.00149 1.93021 A8 1.91125 0.00022 0.00284 0.00252 0.00549 1.91673 A9 1.88149 0.00190 0.01178 -0.03039 -0.01836 1.86313 A10 1.90283 0.00062 0.00194 -0.00220 -0.00030 1.90254 A11 1.92655 -0.00343 -0.02814 0.06268 0.03451 1.96105 A12 1.91289 -0.00001 0.01197 -0.03579 -0.02352 1.88936 A13 1.95400 0.00133 -0.00096 0.02360 0.01378 1.96778 A14 2.16181 -0.00180 0.00254 0.00370 -0.00260 2.15921 A15 2.14823 0.00174 0.00400 0.01150 0.00661 2.15484 A16 1.86528 -0.00110 -0.00272 0.00357 0.00085 1.86613 A17 1.93069 -0.00607 -0.01795 0.02830 0.01035 1.94104 A18 2.13083 -0.00027 0.00004 -0.00076 -0.00073 2.13009 A19 2.07315 0.00022 0.00029 -0.00020 0.00008 2.07322 A20 2.07766 0.00006 -0.00058 0.00184 0.00126 2.07891 A21 2.10161 -0.00002 0.00011 -0.00045 -0.00033 2.10128 A22 2.08470 0.00012 -0.00043 0.00179 0.00136 2.08606 A23 2.09645 -0.00009 0.00029 -0.00123 -0.00094 2.09551 A24 2.09829 0.00001 0.00022 -0.00060 -0.00037 2.09791 A25 2.08869 0.00000 -0.00010 0.00027 0.00017 2.08886 A26 2.09618 -0.00001 -0.00013 0.00033 0.00021 2.09639 A27 2.08923 -0.00005 0.00011 -0.00040 -0.00029 2.08893 A28 2.09646 0.00004 -0.00002 0.00014 0.00013 2.09658 A29 2.09748 0.00001 -0.00009 0.00026 0.00017 2.09765 A30 2.09558 -0.00005 -0.00001 -0.00010 -0.00011 2.09547 A31 2.09862 -0.00003 0.00003 -0.00027 -0.00023 2.09839 A32 2.08897 0.00008 -0.00003 0.00037 0.00035 2.08932 A33 2.10399 0.00006 0.00015 -0.00032 -0.00017 2.10382 A34 2.08647 0.00004 -0.00024 0.00095 0.00070 2.08717 A35 2.09272 -0.00010 0.00010 -0.00065 -0.00055 2.09216 D1 3.04851 -0.00099 -0.01470 0.06274 0.04809 3.09660 D2 -1.13829 0.00036 -0.01102 0.06311 0.05218 -1.08611 D3 0.94176 0.00159 0.01296 0.00372 0.01660 0.95836 D4 0.87210 -0.00124 -0.01159 0.05089 0.03932 0.91141 D5 2.96848 0.00011 -0.00790 0.05125 0.04341 3.01189 D6 -1.23466 0.00134 0.01607 -0.00813 0.00783 -1.22683 D7 -1.08064 -0.00080 -0.01427 0.06399 0.04974 -1.03090 D8 1.01574 0.00056 -0.01058 0.06436 0.05384 1.06958 D9 3.09579 0.00178 0.01339 0.00498 0.01825 3.11405 D10 1.26527 -0.00009 0.00267 -0.01424 -0.01156 1.25370 D11 -1.81594 -0.00026 0.00684 -0.03149 -0.02464 -1.84058 D12 -2.86970 0.00039 -0.00163 0.00242 0.00079 -2.86891 D13 0.33229 0.00022 0.00254 -0.01484 -0.01229 0.31999 D14 -0.83590 -0.00050 -0.00065 -0.00802 -0.00867 -0.84457 D15 2.36609 -0.00067 0.00352 -0.02527 -0.02175 2.34433 D16 2.32129 -0.00417 0.01093 -0.26295 -0.25163 2.06966 D17 -1.02411 0.00276 0.06411 -0.05749 0.00641 -1.01770 D18 0.21987 -0.00528 0.00671 -0.26613 -0.25915 -0.03929 D19 -3.12554 0.00165 0.05988 -0.06067 -0.00110 -3.12664 D20 -1.88223 -0.00354 0.00779 -0.25935 -0.25133 -2.13356 D21 1.05555 0.00339 0.06096 -0.05389 0.00671 1.06226 D22 2.01694 -0.00225 0.01631 -0.11817 -0.10178 1.91516 D23 -0.09118 -0.00226 0.02697 -0.13940 -0.11245 -0.20363 D24 -2.18724 -0.00088 0.03497 -0.15321 -0.11830 -2.30553 D25 3.03766 0.00367 0.02427 0.11861 0.14331 -3.10222 D26 0.09803 -0.00271 -0.02840 -0.08391 -0.11274 -0.01470 D27 -3.07636 -0.00014 0.00248 -0.01105 -0.00857 -3.08493 D28 0.09654 -0.00018 0.00348 -0.01526 -0.01178 0.08476 D29 0.00469 0.00004 -0.00166 0.00617 0.00451 0.00921 D30 -3.10560 -0.00001 -0.00066 0.00197 0.00131 -3.10429 D31 3.07809 0.00013 -0.00237 0.01087 0.00851 3.08660 D32 -0.05816 0.00017 -0.00409 0.01671 0.01262 -0.04554 D33 -0.00498 -0.00002 0.00164 -0.00575 -0.00412 -0.00910 D34 -3.14123 0.00001 -0.00008 0.00008 0.00000 -3.14123 D35 -0.00093 -0.00004 0.00059 -0.00280 -0.00221 -0.00314 D36 -3.13594 -0.00003 0.00086 -0.00321 -0.00235 -3.13829 D37 3.10914 0.00002 -0.00043 0.00148 0.00106 3.11020 D38 -0.02586 0.00003 -0.00016 0.00108 0.00092 -0.02495 D39 -0.00260 0.00002 0.00052 -0.00106 -0.00055 -0.00315 D40 -3.13747 0.00001 0.00032 -0.00065 -0.00033 -3.13780 D41 3.13238 0.00001 0.00025 -0.00066 -0.00041 3.13197 D42 -0.00249 0.00000 0.00005 -0.00025 -0.00020 -0.00268 D43 0.00232 0.00000 -0.00054 0.00149 0.00095 0.00327 D44 -3.13614 -0.00001 0.00015 -0.00046 -0.00031 -3.13645 D45 3.13718 0.00001 -0.00034 0.00108 0.00074 3.13792 D46 -0.00128 0.00000 0.00035 -0.00087 -0.00052 -0.00180 D47 0.00150 0.00001 -0.00055 0.00196 0.00141 0.00291 D48 3.13774 -0.00003 0.00118 -0.00390 -0.00272 3.13502 D49 3.13998 0.00001 -0.00123 0.00389 0.00266 -3.14055 D50 -0.00697 -0.00003 0.00049 -0.00196 -0.00147 -0.00844 Item Value Threshold Converged? Maximum Force 0.007761 0.000450 NO RMS Force 0.001613 0.000300 NO Maximum Displacement 0.469699 0.001800 NO RMS Displacement 0.098716 0.001200 NO Predicted change in Energy=-2.989846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011478 -0.069549 0.064971 2 6 0 0.006665 -0.071333 1.602852 3 6 0 1.445038 0.034989 2.125638 4 8 0 1.650483 1.144014 2.864962 5 1 0 2.593806 1.144481 3.121089 6 8 0 2.320551 -0.760332 1.854905 7 1 0 -0.572729 0.773913 1.981083 8 8 0 -0.636732 -1.278767 2.021395 9 1 0 -0.001609 -1.898700 2.405508 10 6 0 -1.381282 -0.232493 -0.535214 11 6 0 -2.338725 0.788237 -0.489393 12 6 0 -3.618552 0.577068 -0.996164 13 6 0 -3.956974 -0.655968 -1.558793 14 6 0 -3.005659 -1.674286 -1.614285 15 6 0 -1.724257 -1.461732 -1.106314 16 1 0 -0.987263 -2.259377 -1.145598 17 1 0 -3.257970 -2.635294 -2.054365 18 1 0 -4.954993 -0.818249 -1.957080 19 1 0 -4.351652 1.378326 -0.957453 20 1 0 -2.068978 1.757130 -0.078935 21 1 0 0.675472 -0.835380 -0.295541 22 35 0 0.845975 1.651613 -0.491004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537989 0.000000 3 C 2.525611 1.534121 0.000000 4 O 3.474881 2.402525 1.348608 0.000000 5 H 4.195382 3.236749 1.881904 0.977476 0.000000 6 O 3.019835 2.427410 1.213407 2.257375 2.303520 7 H 2.167467 1.092335 2.153669 2.420927 3.385835 8 O 2.383432 1.430747 2.463856 3.436979 4.185432 9 H 2.970522 1.995895 2.431104 3.492651 4.063150 10 C 1.504372 2.554153 3.890985 4.758946 5.573682 11 C 2.541494 3.258405 4.660754 5.224179 6.123099 12 C 3.815116 4.507495 5.973227 6.556863 7.474431 13 C 4.306674 5.103747 6.575271 7.365671 8.249583 14 C 3.789486 4.689726 6.059484 7.048839 7.856413 15 C 2.498739 3.502696 4.767611 5.826647 6.580953 16 H 2.685699 3.650946 4.677733 5.884332 6.528010 17 H 4.649122 5.532357 6.835284 7.910490 8.678439 18 H 5.393291 6.152158 7.639175 8.410403 9.307227 19 H 4.688156 5.258478 6.701613 7.119787 8.057826 20 H 2.755136 3.237280 4.491572 4.782973 5.688325 21 H 1.090123 2.152898 2.685495 3.854533 4.390127 22 Br 2.001683 2.838524 3.133554 3.488179 4.044664 6 7 8 9 10 6 O 0.000000 7 H 3.277331 0.000000 8 O 3.006995 2.054074 0.000000 9 H 2.644139 2.765715 0.967079 0.000000 10 C 4.437888 2.828137 2.860995 3.650697 0.000000 11 C 5.440832 3.036806 3.670605 4.589356 1.400245 12 C 6.722364 4.263775 4.630447 5.548250 2.423478 13 C 7.146436 5.101803 4.922360 5.736286 2.803790 14 C 6.421768 4.983924 4.357341 5.023287 2.425234 15 C 5.061744 3.981978 3.316436 3.935905 1.398147 16 H 4.710816 4.375936 3.333813 3.702965 2.153155 17 H 7.065251 5.926048 5.032183 5.571079 3.406351 18 H 8.213898 6.103142 5.889628 6.688465 3.890530 19 H 7.549934 4.824993 5.452917 6.400881 3.405308 20 H 5.417132 2.729313 3.959721 4.879710 2.154001 21 H 2.708567 3.054644 2.699383 2.980730 2.156653 22 Br 3.673574 2.982330 4.134936 4.659710 2.917616 11 12 13 14 15 11 C 0.000000 12 C 1.392612 0.000000 13 C 2.418279 1.396947 0.000000 14 C 2.788226 2.413775 1.394651 0.000000 15 C 2.412576 2.785175 2.416407 1.394706 0.000000 16 H 3.397794 3.871878 3.400123 2.153120 1.086711 17 H 3.874882 3.401335 2.156833 1.086677 2.151354 18 H 3.402905 2.157856 1.086743 2.156435 3.402283 19 H 2.149223 1.086714 2.157715 3.400230 3.871860 20 H 1.086275 2.152913 3.402580 3.874182 3.396383 21 H 3.429154 4.574334 4.804951 3.999197 2.609285 22 Br 3.299657 4.619723 5.434467 5.211377 4.083824 16 17 18 19 20 16 H 0.000000 17 H 2.474527 0.000000 18 H 4.298632 2.488173 0.000000 19 H 4.958568 4.302151 2.487613 0.000000 20 H 4.294206 4.960787 4.299894 2.475053 0.000000 21 H 2.348415 4.669595 5.870532 5.532685 3.781539 22 Br 4.368650 6.137103 6.473085 5.225666 2.945825 21 22 21 H 0.000000 22 Br 2.500482 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161824 -0.132008 -0.443697 2 6 0 0.947673 -1.039528 0.517686 3 6 0 2.436785 -1.054949 0.149130 4 8 0 3.223406 -0.581904 1.137158 5 1 0 4.141281 -0.595729 0.801338 6 8 0 2.858658 -1.398792 -0.935375 7 1 0 0.838470 -0.676536 1.542141 8 8 0 0.353458 -2.338529 0.436807 9 1 0 0.941094 -2.965098 -0.007418 10 6 0 -1.321176 -0.105814 -0.192380 11 6 0 -1.874774 0.537888 0.921112 12 6 0 -3.246259 0.483698 1.156611 13 6 0 -4.082849 -0.211498 0.280095 14 6 0 -3.538697 -0.848461 -0.834906 15 6 0 -2.164988 -0.793652 -1.069692 16 1 0 -1.743493 -1.296243 -1.936113 17 1 0 -4.181930 -1.387689 -1.525087 18 1 0 -5.153373 -0.250025 0.463134 19 1 0 -3.663987 0.990060 2.022664 20 1 0 -1.230067 1.103413 1.587841 21 1 0 0.387386 -0.426813 -1.468675 22 35 0 0.979292 1.686983 -0.271208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9545625 0.4041784 0.3268586 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1105.7344207583 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 228 RedAO= T EigKep= 4.66D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/286358/Gau-9488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.016002 0.000532 0.007237 Ang= 2.01 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3145.75116225 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003303865 0.002028200 -0.000933393 2 6 -0.004816498 -0.006897122 0.004152800 3 6 0.003688491 0.004171787 -0.007579736 4 8 -0.002728293 -0.003662476 0.001516593 5 1 -0.000433232 -0.000363132 -0.001185291 6 8 -0.004248266 -0.003338256 0.005183721 7 1 -0.001075075 -0.000169818 0.000356945 8 8 -0.000568841 0.005884789 0.003512665 9 1 0.006393583 0.000274395 -0.002515056 10 6 0.001368655 0.000933937 0.000691216 11 6 -0.000337256 0.000659747 0.000409080 12 6 -0.000264254 0.000224571 0.000014591 13 6 -0.000210083 -0.000100734 -0.000210110 14 6 -0.000482108 -0.000388306 -0.000285330 15 6 0.000060567 -0.000749850 -0.000225908 16 1 0.000042798 -0.000099087 -0.000019291 17 1 -0.000013575 0.000062815 -0.000035258 18 1 0.000070507 -0.000013077 0.000012011 19 1 0.000045911 -0.000037142 -0.000019148 20 1 0.000003766 -0.000020994 0.000072963 21 1 -0.000113230 -0.000357400 0.000414207 22 35 0.000312567 0.001957153 -0.003328270 ------------------------------------------------------------------- Cartesian Forces: Max 0.007579736 RMS 0.002430222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009673110 RMS 0.002147117 Search for a local minimum. Step number 3 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.37D-03 DEPred=-2.99D-03 R= 4.59D-01 Trust test= 4.59D-01 RLast= 5.32D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00287 0.00674 0.01129 0.01504 Eigenvalues --- 0.02063 0.02096 0.02112 0.02129 0.02136 Eigenvalues --- 0.02144 0.02147 0.02156 0.02363 0.04398 Eigenvalues --- 0.04908 0.04987 0.05331 0.05700 0.07648 Eigenvalues --- 0.10710 0.14125 0.15985 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16039 0.16447 Eigenvalues --- 0.18702 0.20050 0.22000 0.22000 0.23438 Eigenvalues --- 0.23474 0.24755 0.24971 0.25014 0.28513 Eigenvalues --- 0.29198 0.31676 0.34004 0.34857 0.35170 Eigenvalues --- 0.35215 0.35219 0.35221 0.35270 0.41652 Eigenvalues --- 0.41828 0.42255 0.45427 0.45717 0.46283 Eigenvalues --- 0.46572 0.52047 0.53036 0.55498 1.00550 RFO step: Lambda=-3.31971605D-03 EMin= 2.29583553D-03 Quartic linear search produced a step of -0.29247. Iteration 1 RMS(Cart)= 0.04950498 RMS(Int)= 0.00280522 Iteration 2 RMS(Cart)= 0.00290004 RMS(Int)= 0.00040337 Iteration 3 RMS(Cart)= 0.00000906 RMS(Int)= 0.00040331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90638 0.00341 -0.00025 0.01060 0.01035 2.91673 R2 2.84285 -0.00048 0.00055 -0.00157 -0.00101 2.84184 R3 2.06003 0.00004 -0.00023 0.00072 0.00049 2.06052 R4 3.78263 0.00274 -0.00240 0.01957 0.01718 3.79981 R5 2.89907 -0.00442 0.00096 -0.01541 -0.01445 2.88462 R6 2.06421 0.00056 0.00112 -0.00049 0.00063 2.06484 R7 2.70372 -0.00752 0.00000 -0.01997 -0.01997 2.68375 R8 2.54850 -0.00361 0.00015 -0.00489 -0.00475 2.54375 R9 2.29301 -0.00203 -0.00137 0.00086 -0.00052 2.29249 R10 1.84716 -0.00073 -0.00006 -0.00128 -0.00134 1.84582 R11 1.82751 0.00302 0.00069 0.00414 0.00483 1.83235 R12 2.64608 0.00080 0.00069 0.00037 0.00106 2.64714 R13 2.64212 0.00117 0.00084 0.00096 0.00180 2.64392 R14 2.63165 0.00037 0.00008 0.00063 0.00072 2.63237 R15 2.05276 0.00001 -0.00006 0.00013 0.00007 2.05283 R16 2.63985 0.00040 0.00014 0.00043 0.00057 2.64041 R17 2.05359 -0.00006 -0.00003 -0.00009 -0.00012 2.05347 R18 2.63551 0.00020 -0.00001 0.00033 0.00033 2.63584 R19 2.05365 -0.00007 -0.00005 -0.00009 -0.00013 2.05351 R20 2.63561 0.00064 0.00037 0.00066 0.00103 2.63664 R21 2.05352 -0.00004 -0.00005 0.00000 -0.00005 2.05347 R22 2.05359 0.00010 0.00003 0.00020 0.00023 2.05382 A1 1.99275 -0.00231 -0.00396 0.00253 -0.00144 1.99132 A2 1.89910 -0.00041 -0.00088 -0.00273 -0.00361 1.89549 A3 1.84801 0.00519 0.00283 0.01688 0.01972 1.86773 A4 1.94524 0.00117 0.00075 -0.00346 -0.00272 1.94252 A5 1.95236 -0.00266 0.00001 -0.00832 -0.00836 1.94400 A6 1.81550 -0.00064 0.00182 -0.00464 -0.00284 1.81266 A7 1.93021 0.00075 -0.00043 -0.00018 -0.00066 1.92955 A8 1.91673 -0.00116 -0.00160 0.01644 0.01464 1.93137 A9 1.86313 0.00522 0.00537 0.01394 0.01896 1.88209 A10 1.90254 0.00192 0.00009 0.01131 0.01129 1.91383 A11 1.96105 -0.00751 -0.01009 -0.04338 -0.05343 1.90763 A12 1.88936 0.00082 0.00688 0.00279 0.00937 1.89873 A13 1.96778 -0.00088 -0.00403 0.00075 -0.00094 1.96684 A14 2.15921 -0.00137 0.00076 -0.01048 -0.00738 2.15184 A15 2.15484 0.00249 -0.00193 0.00921 0.00961 2.16445 A16 1.86613 -0.00155 -0.00025 -0.00904 -0.00929 1.85684 A17 1.94104 -0.00967 -0.00303 -0.05303 -0.05606 1.88498 A18 2.13009 -0.00021 0.00021 -0.00117 -0.00095 2.12915 A19 2.07322 0.00041 -0.00002 0.00146 0.00145 2.07467 A20 2.07891 -0.00021 -0.00037 -0.00001 -0.00037 2.07854 A21 2.10128 -0.00004 0.00010 -0.00022 -0.00013 2.10115 A22 2.08606 -0.00001 -0.00040 0.00058 0.00018 2.08624 A23 2.09551 0.00004 0.00027 -0.00033 -0.00006 2.09545 A24 2.09791 0.00014 0.00011 0.00022 0.00033 2.09824 A25 2.08886 -0.00007 -0.00005 -0.00012 -0.00017 2.08870 A26 2.09639 -0.00007 -0.00006 -0.00011 -0.00017 2.09622 A27 2.08893 0.00016 0.00009 0.00014 0.00023 2.08916 A28 2.09658 -0.00005 -0.00004 0.00007 0.00003 2.09661 A29 2.09765 -0.00010 -0.00005 -0.00020 -0.00025 2.09739 A30 2.09547 -0.00003 0.00003 -0.00024 -0.00021 2.09526 A31 2.09839 -0.00003 0.00007 -0.00026 -0.00020 2.09819 A32 2.08932 0.00006 -0.00010 0.00051 0.00040 2.08972 A33 2.10382 -0.00002 0.00005 0.00012 0.00017 2.10398 A34 2.08717 0.00005 -0.00020 0.00043 0.00022 2.08739 A35 2.09216 -0.00003 0.00016 -0.00054 -0.00037 2.09179 D1 3.09660 -0.00231 -0.01406 -0.00253 -0.01668 3.07992 D2 -1.08611 -0.00019 -0.01526 0.02206 0.00671 -1.07940 D3 0.95836 0.00310 -0.00485 0.04176 0.03703 0.99538 D4 0.91141 -0.00183 -0.01150 0.00233 -0.00923 0.90218 D5 3.01189 0.00029 -0.01270 0.02692 0.01415 3.02604 D6 -1.22683 0.00358 -0.00229 0.04662 0.04447 -1.18236 D7 -1.03090 -0.00339 -0.01455 0.00080 -0.01380 -1.04470 D8 1.06958 -0.00127 -0.01575 0.02539 0.00958 1.07916 D9 3.11405 0.00203 -0.00534 0.04508 0.03990 -3.12924 D10 1.25370 0.00136 0.00338 -0.00689 -0.00352 1.25019 D11 -1.84058 0.00135 0.00721 -0.01404 -0.00685 -1.84742 D12 -2.86891 -0.00004 -0.00023 -0.01138 -0.01161 -2.88053 D13 0.31999 -0.00005 0.00360 -0.01853 -0.01494 0.30505 D14 -0.84457 -0.00178 0.00254 -0.02464 -0.02208 -0.86665 D15 2.34433 -0.00179 0.00636 -0.03180 -0.02541 2.31893 D16 2.06966 0.00081 0.07359 -0.15513 -0.08180 1.98786 D17 -1.01770 -0.00407 -0.00188 -0.14515 -0.14700 -1.16470 D18 -0.03929 0.00054 0.07579 -0.18264 -0.10702 -0.14631 D19 -3.12664 -0.00434 0.00032 -0.17266 -0.17223 2.98432 D20 -2.13356 0.00298 0.07351 -0.16621 -0.09270 -2.22627 D21 1.06226 -0.00190 -0.00196 -0.15623 -0.15790 0.90436 D22 1.91516 -0.00247 0.02977 -0.14390 -0.11417 1.80099 D23 -0.20363 -0.00234 0.03289 -0.12677 -0.09378 -0.29741 D24 -2.30553 -0.00061 0.03460 -0.11570 -0.08116 -2.38670 D25 -3.10222 -0.00175 -0.04191 0.03024 -0.01213 -3.11435 D26 -0.01470 0.00298 0.03297 0.01958 0.05301 0.03830 D27 -3.08493 -0.00011 0.00251 -0.00739 -0.00488 -3.08981 D28 0.08476 -0.00008 0.00344 -0.00828 -0.00483 0.07993 D29 0.00921 -0.00009 -0.00132 -0.00018 -0.00150 0.00771 D30 -3.10429 -0.00006 -0.00038 -0.00107 -0.00145 -3.10574 D31 3.08660 0.00011 -0.00249 0.00781 0.00532 3.09192 D32 -0.04554 0.00003 -0.00369 0.00719 0.00349 -0.04204 D33 -0.00910 0.00010 0.00120 0.00090 0.00211 -0.00699 D34 -3.14123 0.00002 0.00000 0.00028 0.00028 -3.14095 D35 -0.00314 0.00001 0.00065 -0.00101 -0.00036 -0.00350 D36 -3.13829 0.00004 0.00069 0.00000 0.00068 -3.13761 D37 3.11020 -0.00002 -0.00031 -0.00010 -0.00040 3.10980 D38 -0.02495 0.00001 -0.00027 0.00091 0.00064 -0.02431 D39 -0.00315 0.00005 0.00016 0.00146 0.00162 -0.00153 D40 -3.13780 0.00003 0.00010 0.00084 0.00094 -3.13687 D41 3.13197 0.00002 0.00012 0.00045 0.00057 3.13254 D42 -0.00268 0.00000 0.00006 -0.00017 -0.00011 -0.00280 D43 0.00327 -0.00004 -0.00028 -0.00073 -0.00101 0.00225 D44 -3.13645 0.00000 0.00009 -0.00008 0.00001 -3.13644 D45 3.13792 -0.00001 -0.00022 -0.00011 -0.00033 3.13759 D46 -0.00180 0.00002 0.00015 0.00054 0.00069 -0.00111 D47 0.00291 -0.00004 -0.00041 -0.00045 -0.00086 0.00205 D48 3.13502 0.00004 0.00080 0.00018 0.00097 3.13599 D49 -3.14055 -0.00008 -0.00078 -0.00110 -0.00188 3.14076 D50 -0.00844 0.00001 0.00043 -0.00047 -0.00005 -0.00849 Item Value Threshold Converged? Maximum Force 0.009673 0.000450 NO RMS Force 0.002147 0.000300 NO Maximum Displacement 0.262430 0.001800 NO RMS Displacement 0.049286 0.001200 NO Predicted change in Energy=-2.326896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019651 -0.062047 0.073949 2 6 0 -0.007380 -0.062830 1.617368 3 6 0 1.423526 0.023071 2.142011 4 8 0 1.669294 1.174787 2.794028 5 1 0 2.607242 1.143434 3.064856 6 8 0 2.241282 -0.860667 1.993777 7 1 0 -0.592833 0.772994 2.007967 8 8 0 -0.596105 -1.278372 2.056430 9 1 0 0.116594 -1.870307 2.342551 10 6 0 -1.387103 -0.228799 -0.529204 11 6 0 -2.348125 0.789284 -0.482215 12 6 0 -3.624962 0.577292 -0.997162 13 6 0 -3.957044 -0.653298 -1.569586 14 6 0 -3.003232 -1.669511 -1.625157 15 6 0 -1.724778 -1.456802 -1.108403 16 1 0 -0.985699 -2.252634 -1.148691 17 1 0 -3.250951 -2.628195 -2.072786 18 1 0 -4.952199 -0.815550 -1.974799 19 1 0 -4.360313 1.376375 -0.958013 20 1 0 -2.083515 1.756552 -0.064546 21 1 0 0.665889 -0.832669 -0.279758 22 35 0 0.839197 1.656205 -0.520352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543469 0.000000 3 C 2.523269 1.526473 0.000000 4 O 3.432364 2.393211 1.346097 0.000000 5 H 4.159240 3.222815 1.872975 0.976768 0.000000 6 O 3.071702 2.415513 1.213132 2.260673 2.301642 7 H 2.183176 1.092669 2.155471 2.428281 3.390386 8 O 2.396242 1.420181 2.404160 3.419659 4.140470 9 H 2.904294 1.951469 2.309366 3.447798 3.975888 10 C 1.503837 2.557138 3.885675 4.728159 5.545726 11 C 2.540841 3.257827 4.658219 5.198273 6.104326 12 C 3.815010 4.509150 5.970662 6.539058 7.460621 13 C 4.307418 5.109323 6.571451 7.351102 8.233841 14 C 3.791129 4.697928 6.054138 7.032193 7.834941 15 C 2.500151 3.510333 4.760991 5.802926 6.553144 16 H 2.688266 3.661070 4.670324 5.860140 6.495882 17 H 4.651332 5.542481 6.829676 7.896668 8.656730 18 H 5.393993 6.158043 7.635528 8.399245 9.294131 19 H 4.687787 5.258510 6.700327 7.104548 8.048885 20 H 2.754272 3.232541 4.491457 4.753259 5.672060 21 H 1.090381 2.155233 2.677923 3.805898 4.342842 22 Br 2.010772 2.870823 3.177538 3.450499 4.030215 6 7 8 9 10 6 O 0.000000 7 H 3.271277 0.000000 8 O 2.868652 2.051940 0.000000 9 H 2.378090 2.757222 0.969635 0.000000 10 C 4.464288 2.841073 2.900480 3.633543 0.000000 11 C 5.469509 3.046691 3.713421 4.596474 1.400808 12 C 6.739901 4.273513 4.684217 5.580651 2.424207 13 C 7.152608 5.113816 4.983435 5.777582 2.804851 14 C 6.423071 4.997544 4.416032 5.051370 2.426652 15 C 5.070357 3.995629 3.364804 3.933283 1.399102 16 H 4.714455 4.390132 3.372502 3.681032 2.154251 17 H 7.058733 5.940221 5.091233 5.604459 3.407885 18 H 8.215704 6.114734 5.953198 6.741267 3.891520 19 H 7.569575 4.832702 5.504890 6.440292 3.405941 20 H 5.458057 2.735842 3.990199 4.877366 2.154649 21 H 2.766154 3.065325 2.692406 2.873138 2.154451 22 Br 3.823785 3.036968 4.160726 4.599419 2.917144 11 12 13 14 15 11 C 0.000000 12 C 1.392991 0.000000 13 C 2.419098 1.397247 0.000000 14 C 2.789472 2.414343 1.394824 0.000000 15 C 2.413622 2.785788 2.416882 1.395251 0.000000 16 H 3.399067 3.872616 3.400576 2.153483 1.086834 17 H 3.876103 3.401765 2.156849 1.086651 2.152069 18 H 3.403600 2.158087 1.086672 2.156379 3.402660 19 H 2.149409 1.086649 2.157828 3.400614 3.872410 20 H 1.086313 2.153251 3.403327 3.875474 3.397642 21 H 3.428702 4.573190 4.802847 3.996605 2.606047 22 Br 3.303336 4.617371 5.425737 5.200504 4.075608 16 17 18 19 20 16 H 0.000000 17 H 2.475149 0.000000 18 H 4.298928 2.487876 0.000000 19 H 4.959242 4.302324 2.487714 0.000000 20 H 4.295829 4.962051 4.300480 2.475203 0.000000 21 H 2.345014 4.666958 5.868251 5.531962 3.782803 22 Br 4.359367 6.123352 6.462604 5.225395 2.959742 21 22 21 H 0.000000 22 Br 2.506474 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167622 -0.129462 -0.430827 2 6 0 0.962572 -1.031162 0.537309 3 6 0 2.441648 -1.049376 0.160317 4 8 0 3.222784 -0.475936 1.094645 5 1 0 4.136539 -0.514925 0.751706 6 8 0 2.861061 -1.540416 -0.866651 7 1 0 0.850086 -0.684298 1.567336 8 8 0 0.436547 -2.346558 0.437585 9 1 0 1.051120 -2.875542 -0.094081 10 6 0 -1.315592 -0.119923 -0.182810 11 6 0 -1.877525 0.515262 0.932104 12 6 0 -3.249870 0.451127 1.162273 13 6 0 -4.079300 -0.244972 0.279214 14 6 0 -3.527351 -0.874759 -0.836248 15 6 0 -2.152584 -0.810861 -1.065723 16 1 0 -1.725271 -1.307173 -1.933067 17 1 0 -4.165202 -1.414373 -1.531067 18 1 0 -5.150230 -0.290329 0.457846 19 1 0 -3.673963 0.951269 2.028766 20 1 0 -1.238991 1.081841 1.603922 21 1 0 0.396228 -0.430581 -1.453567 22 35 0 0.946824 1.718632 -0.287317 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9348946 0.4064601 0.3250165 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1103.9732797285 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 228 RedAO= T EigKep= 4.68D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/286358/Gau-9488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.005468 -0.000518 -0.005190 Ang= 0.87 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3145.75424450 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001562906 0.002756741 -0.000626614 2 6 -0.001493707 -0.004150899 0.000202601 3 6 0.000452679 0.006440228 -0.001214051 4 8 0.000818742 -0.003304071 -0.000793081 5 1 0.000475391 0.000707339 0.000366397 6 8 -0.001763136 -0.001751325 0.002503246 7 1 -0.000903155 -0.000084231 -0.001024435 8 8 -0.001560164 0.001970479 0.003817569 9 1 0.002606231 -0.002116725 -0.003161920 10 6 0.000666942 0.000350353 0.000280102 11 6 -0.000522993 0.000222828 0.000316303 12 6 0.000088856 0.000144027 0.000075198 13 6 0.000044928 -0.000121034 -0.000055828 14 6 -0.000266427 -0.000066913 -0.000072083 15 6 -0.000037471 -0.000230664 -0.000096816 16 1 0.000023270 -0.000037014 -0.000032967 17 1 0.000022757 0.000035561 0.000024122 18 1 0.000034426 0.000006447 0.000004536 19 1 0.000019285 -0.000016427 0.000000371 20 1 0.000025370 -0.000007030 0.000006514 21 1 -0.000104521 -0.000188981 0.000469274 22 35 -0.000190207 -0.000558686 -0.000988438 ------------------------------------------------------------------- Cartesian Forces: Max 0.006440228 RMS 0.001484838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003018048 RMS 0.000871928 Search for a local minimum. Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -3.08D-03 DEPred=-2.33D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 5.0454D-01 1.1634D+00 Trust test= 1.32D+00 RLast= 3.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00243 0.00670 0.00942 0.01502 Eigenvalues --- 0.02063 0.02096 0.02112 0.02129 0.02136 Eigenvalues --- 0.02144 0.02147 0.02156 0.02369 0.04138 Eigenvalues --- 0.04597 0.04928 0.05633 0.05661 0.07962 Eigenvalues --- 0.10697 0.14159 0.15479 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16168 0.17199 Eigenvalues --- 0.18193 0.19850 0.22000 0.22000 0.23182 Eigenvalues --- 0.23468 0.24664 0.24975 0.26093 0.28553 Eigenvalues --- 0.30422 0.31670 0.34010 0.34858 0.35170 Eigenvalues --- 0.35215 0.35218 0.35221 0.35270 0.41644 Eigenvalues --- 0.41831 0.43607 0.45430 0.45707 0.46283 Eigenvalues --- 0.46591 0.52136 0.52844 0.55235 1.00594 RFO step: Lambda=-2.39054631D-03 EMin= 1.88808615D-03 Quartic linear search produced a step of 0.75705. Iteration 1 RMS(Cart)= 0.08222338 RMS(Int)= 0.02015778 Iteration 2 RMS(Cart)= 0.02159056 RMS(Int)= 0.00083676 Iteration 3 RMS(Cart)= 0.00078189 RMS(Int)= 0.00018578 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00018578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91673 0.00069 0.00784 0.00268 0.01052 2.92725 R2 2.84184 -0.00030 -0.00077 -0.00193 -0.00270 2.83914 R3 2.06052 -0.00008 0.00037 -0.00001 0.00036 2.06088 R4 3.79981 -0.00027 0.01300 -0.00213 0.01087 3.81068 R5 2.88462 0.00040 -0.01094 0.00228 -0.00866 2.87596 R6 2.06484 0.00005 0.00048 -0.00154 -0.00107 2.06378 R7 2.68375 -0.00010 -0.01512 0.00051 -0.01461 2.66915 R8 2.54375 -0.00219 -0.00359 -0.00535 -0.00895 2.53481 R9 2.29249 -0.00022 -0.00039 0.00193 0.00154 2.29403 R10 1.84582 0.00053 -0.00101 0.00179 0.00078 1.84660 R11 1.83235 0.00227 0.00366 0.00508 0.00874 1.84109 R12 2.64714 0.00043 0.00081 0.00031 0.00111 2.64826 R13 2.64392 0.00036 0.00137 -0.00018 0.00119 2.64511 R14 2.63237 -0.00011 0.00054 -0.00056 -0.00001 2.63236 R15 2.05283 0.00000 0.00005 0.00009 0.00014 2.05298 R16 2.64041 0.00014 0.00043 0.00011 0.00054 2.64095 R17 2.05347 -0.00003 -0.00009 -0.00005 -0.00014 2.05333 R18 2.63584 -0.00004 0.00025 -0.00021 0.00003 2.63587 R19 2.05351 -0.00003 -0.00010 -0.00006 -0.00016 2.05335 R20 2.63664 0.00017 0.00078 -0.00008 0.00070 2.63734 R21 2.05347 -0.00005 -0.00004 -0.00012 -0.00016 2.05332 R22 2.05382 0.00004 0.00018 0.00012 0.00029 2.05411 A1 1.99132 -0.00172 -0.00109 -0.00331 -0.00443 1.98689 A2 1.89549 -0.00018 -0.00273 -0.00411 -0.00685 1.88864 A3 1.86773 0.00236 0.01493 0.01242 0.02738 1.89511 A4 1.94252 0.00090 -0.00206 0.00141 -0.00073 1.94179 A5 1.94400 -0.00072 -0.00633 -0.00201 -0.00842 1.93558 A6 1.81266 -0.00047 -0.00215 -0.00416 -0.00632 1.80635 A7 1.92955 0.00096 -0.00050 0.00673 0.00622 1.93577 A8 1.93137 -0.00109 0.01108 -0.01037 0.00040 1.93177 A9 1.88209 0.00090 0.01435 -0.00171 0.01229 1.89437 A10 1.91383 0.00027 0.00855 -0.00032 0.00814 1.92197 A11 1.90763 -0.00174 -0.04045 0.00355 -0.03680 1.87083 A12 1.89873 0.00068 0.00709 0.00221 0.00899 1.90772 A13 1.96684 0.00302 -0.00071 0.02235 0.02075 1.98759 A14 2.15184 -0.00257 -0.00558 -0.01869 -0.02513 2.12670 A15 2.16445 -0.00047 0.00728 -0.00367 0.00270 2.16715 A16 1.85684 0.00138 -0.00703 0.01445 0.00743 1.86427 A17 1.88498 -0.00183 -0.04244 -0.00734 -0.04978 1.83520 A18 2.12915 -0.00020 -0.00072 -0.00169 -0.00241 2.12673 A19 2.07467 0.00028 0.00110 0.00134 0.00243 2.07710 A20 2.07854 -0.00008 -0.00028 0.00017 -0.00012 2.07843 A21 2.10115 -0.00001 -0.00010 -0.00005 -0.00015 2.10100 A22 2.08624 -0.00003 0.00014 0.00025 0.00039 2.08663 A23 2.09545 0.00003 -0.00004 -0.00020 -0.00024 2.09521 A24 2.09824 0.00003 0.00025 -0.00014 0.00011 2.09836 A25 2.08870 -0.00002 -0.00013 0.00004 -0.00009 2.08861 A26 2.09622 -0.00001 -0.00013 0.00010 -0.00003 2.09620 A27 2.08916 0.00010 0.00017 0.00026 0.00043 2.08959 A28 2.09661 -0.00005 0.00002 -0.00013 -0.00011 2.09651 A29 2.09739 -0.00005 -0.00019 -0.00013 -0.00032 2.09708 A30 2.09526 0.00000 -0.00016 -0.00009 -0.00025 2.09501 A31 2.09819 0.00002 -0.00015 0.00010 -0.00005 2.09815 A32 2.08972 -0.00001 0.00031 -0.00001 0.00030 2.09002 A33 2.10398 -0.00004 0.00013 -0.00013 0.00000 2.10398 A34 2.08739 0.00004 0.00017 0.00048 0.00065 2.08804 A35 2.09179 0.00000 -0.00028 -0.00036 -0.00065 2.09114 D1 3.07992 -0.00023 -0.01262 0.05114 0.03843 3.11836 D2 -1.07940 0.00003 0.00508 0.04828 0.05329 -1.02611 D3 0.99538 0.00078 0.02803 0.04395 0.07210 1.06748 D4 0.90218 -0.00003 -0.00699 0.05487 0.04779 0.94998 D5 3.02604 0.00023 0.01072 0.05202 0.06265 3.08869 D6 -1.18236 0.00098 0.03367 0.04769 0.08146 -1.10089 D7 -1.04470 -0.00055 -0.01045 0.05557 0.04509 -0.99961 D8 1.07916 -0.00029 0.00725 0.05271 0.05994 1.13911 D9 -3.12924 0.00046 0.03021 0.04838 0.07876 -3.05048 D10 1.25019 0.00054 -0.00266 -0.01318 -0.01587 1.23432 D11 -1.84742 0.00063 -0.00518 -0.00799 -0.01320 -1.86062 D12 -2.88053 -0.00030 -0.00879 -0.02006 -0.02887 -2.90940 D13 0.30505 -0.00020 -0.01131 -0.01487 -0.02620 0.27885 D14 -0.86665 -0.00077 -0.01672 -0.02558 -0.04224 -0.90889 D15 2.31893 -0.00067 -0.01923 -0.02039 -0.03957 2.27935 D16 1.98786 -0.00043 -0.06192 -0.15427 -0.21650 1.77136 D17 -1.16470 -0.00222 -0.11128 -0.15527 -0.26646 -1.43116 D18 -0.14631 0.00013 -0.08102 -0.14547 -0.22672 -0.37303 D19 2.98432 -0.00166 -0.13038 -0.14647 -0.27668 2.70764 D20 -2.22627 0.00018 -0.07018 -0.15012 -0.22036 -2.44663 D21 0.90436 -0.00161 -0.11954 -0.15112 -0.27032 0.63404 D22 1.80099 -0.00189 -0.08643 -0.20037 -0.28696 1.51403 D23 -0.29741 -0.00258 -0.07100 -0.20952 -0.28043 -0.57784 D24 -2.38670 -0.00229 -0.06144 -0.21255 -0.27393 -2.66063 D25 -3.11435 -0.00081 -0.00918 0.00491 -0.00480 -3.11915 D26 0.03830 0.00101 0.04013 0.00603 0.04669 0.08499 D27 -3.08981 0.00003 -0.00369 0.00226 -0.00144 -3.09125 D28 0.07993 0.00005 -0.00366 0.00243 -0.00123 0.07870 D29 0.00771 -0.00006 -0.00113 -0.00292 -0.00405 0.00366 D30 -3.10574 -0.00004 -0.00110 -0.00274 -0.00384 -3.10958 D31 3.09192 -0.00005 0.00403 -0.00297 0.00105 3.09297 D32 -0.04204 -0.00006 0.00264 -0.00216 0.00048 -0.04156 D33 -0.00699 0.00005 0.00160 0.00211 0.00371 -0.00328 D34 -3.14095 0.00003 0.00021 0.00293 0.00314 -3.13781 D35 -0.00350 0.00003 -0.00027 0.00161 0.00133 -0.00217 D36 -3.13761 0.00002 0.00052 0.00075 0.00127 -3.13633 D37 3.10980 0.00001 -0.00031 0.00144 0.00113 3.11093 D38 -0.02431 0.00000 0.00048 0.00059 0.00107 -0.02323 D39 -0.00153 0.00002 0.00123 0.00054 0.00177 0.00024 D40 -3.13687 0.00000 0.00071 -0.00047 0.00024 -3.13662 D41 3.13254 0.00002 0.00043 0.00140 0.00183 3.13438 D42 -0.00280 0.00000 -0.00008 0.00039 0.00031 -0.00249 D43 0.00225 -0.00003 -0.00077 -0.00135 -0.00211 0.00014 D44 -3.13644 -0.00002 0.00001 -0.00155 -0.00154 -3.13799 D45 3.13759 -0.00001 -0.00025 -0.00034 -0.00058 3.13701 D46 -0.00111 0.00000 0.00053 -0.00054 -0.00002 -0.00112 D47 0.00205 -0.00001 -0.00065 0.00001 -0.00065 0.00140 D48 3.13599 0.00001 0.00074 -0.00081 -0.00007 3.13592 D49 3.14076 -0.00002 -0.00142 0.00021 -0.00121 3.13955 D50 -0.00849 0.00000 -0.00003 -0.00060 -0.00064 -0.00912 Item Value Threshold Converged? Maximum Force 0.003018 0.000450 NO RMS Force 0.000872 0.000300 NO Maximum Displacement 0.561654 0.001800 NO RMS Displacement 0.095511 0.001200 NO Predicted change in Energy=-2.980892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023180 -0.081193 0.098116 2 6 0 -0.029097 -0.085215 1.647133 3 6 0 1.384629 0.042060 2.196072 4 8 0 1.692525 1.275991 2.622534 5 1 0 2.619412 1.245564 2.930484 6 8 0 2.123680 -0.916303 2.290992 7 1 0 -0.655845 0.721834 2.032558 8 8 0 -0.539226 -1.325257 2.091073 9 1 0 0.231159 -1.920808 2.122843 10 6 0 -1.386165 -0.235771 -0.514752 11 6 0 -2.343984 0.785477 -0.455203 12 6 0 -3.618518 0.587444 -0.981272 13 6 0 -3.952425 -0.632310 -1.576089 14 6 0 -3.003680 -1.652720 -1.641135 15 6 0 -1.726958 -1.454179 -1.113572 16 1 0 -0.992078 -2.253680 -1.161470 17 1 0 -3.253670 -2.603055 -2.104816 18 1 0 -4.945663 -0.783307 -1.990028 19 1 0 -4.350671 1.388875 -0.933275 20 1 0 -2.078473 1.744411 -0.019095 21 1 0 0.654536 -0.864941 -0.242157 22 35 0 0.862827 1.615395 -0.536675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549034 0.000000 3 C 2.529533 1.521892 0.000000 4 O 3.340401 2.401722 1.341363 0.000000 5 H 4.094617 3.229948 1.874159 0.977179 0.000000 6 O 3.180427 2.395769 1.213946 2.258753 2.308326 7 H 2.187964 1.092105 2.156934 2.483949 3.436258 8 O 2.405385 1.412452 2.362584 3.468379 4.158212 9 H 2.747434 1.914010 2.277874 3.550325 4.047463 10 C 1.502408 2.556961 3.886265 4.648260 5.487135 11 C 2.538388 3.246017 4.635136 5.099655 6.025766 12 C 3.812953 4.499436 5.951844 6.455130 7.392343 13 C 4.306467 5.106953 6.570245 7.289410 8.186858 14 C 3.791843 4.702970 6.070724 6.986456 7.805057 15 C 2.501227 3.518279 4.782724 5.753710 6.521804 16 H 2.691657 3.676659 4.710864 5.829610 6.483182 17 H 4.652823 5.551082 6.856245 7.865092 8.640556 18 H 5.392973 6.155396 7.633955 8.341582 9.249764 19 H 4.685302 5.244755 6.670862 7.012613 7.970648 20 H 2.751508 3.213065 4.449499 4.627964 5.569469 21 H 1.090571 2.155167 2.701971 3.723905 4.287263 22 Br 2.016526 2.908027 3.196180 3.283930 3.904300 6 7 8 9 10 6 O 0.000000 7 H 3.236671 0.000000 8 O 2.701533 2.051245 0.000000 9 H 2.149172 2.788994 0.974260 0.000000 10 C 4.544704 2.817652 2.948663 3.523066 0.000000 11 C 5.513407 3.007128 3.767741 4.538905 1.401397 12 C 6.778038 4.228317 4.751818 5.544986 2.424609 13 C 7.207913 5.071832 5.057487 5.731029 2.805240 14 C 6.503364 4.964560 4.484433 4.970270 2.427517 15 C 5.167956 3.972461 3.420098 3.811344 1.399730 16 H 4.839009 4.378190 3.412635 3.520486 2.155344 17 H 7.147317 5.909437 5.158144 5.521104 3.408799 18 H 8.265617 6.070354 6.030405 6.708882 3.891821 19 H 7.591243 4.784648 5.571383 6.425498 3.406308 20 H 5.483975 2.697928 4.030503 4.832818 2.155478 21 H 2.928799 3.067456 2.661000 2.624372 2.152818 22 Br 3.999368 3.115409 4.185481 4.469538 2.912946 11 12 13 14 15 11 C 0.000000 12 C 1.392984 0.000000 13 C 2.419418 1.397533 0.000000 14 C 2.790419 2.414908 1.394842 0.000000 15 C 2.414588 2.786347 2.417043 1.395622 0.000000 16 H 3.400433 3.873325 3.400648 2.153550 1.086989 17 H 3.876971 3.402168 2.156768 1.086569 2.152517 18 H 3.403749 2.158208 1.086586 2.156132 3.402692 19 H 2.149287 1.086574 2.158008 3.400993 3.872898 20 H 1.086389 2.153160 3.403635 3.876535 3.398886 21 H 3.429343 4.573260 4.801831 3.995032 2.603474 22 Br 3.313463 4.619178 5.414721 5.181725 4.057349 16 17 18 19 20 16 H 0.000000 17 H 2.475230 0.000000 18 H 4.298761 2.487469 0.000000 19 H 4.959882 4.302491 2.487794 0.000000 20 H 4.297675 4.963042 4.300549 2.474877 0.000000 21 H 2.342022 4.665256 5.867193 5.532580 3.785210 22 Br 4.335987 6.099175 6.450160 5.233466 2.989277 21 22 21 H 0.000000 22 Br 2.506431 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167950 -0.138447 -0.425966 2 6 0 0.960730 -1.053994 0.539840 3 6 0 2.445567 -1.039076 0.206385 4 8 0 3.176921 -0.262284 1.019385 5 1 0 4.100070 -0.312010 0.702838 6 8 0 2.910575 -1.728981 -0.677619 7 1 0 0.805392 -0.747548 1.576495 8 8 0 0.508656 -2.381660 0.372654 9 1 0 1.042287 -2.742168 -0.358410 10 6 0 -1.313305 -0.128834 -0.174928 11 6 0 -1.867566 0.483222 0.957368 12 6 0 -3.239528 0.422235 1.190618 13 6 0 -4.076362 -0.248655 0.294675 14 6 0 -3.532306 -0.858338 -0.835756 15 6 0 -2.157650 -0.797461 -1.068942 16 1 0 -1.736840 -1.278378 -1.948250 17 1 0 -4.175978 -1.379192 -1.539340 18 1 0 -5.146886 -0.291211 0.475886 19 1 0 -3.657620 0.905079 2.069654 20 1 0 -1.223422 1.029706 1.640505 21 1 0 0.393769 -0.444475 -1.448071 22 35 0 0.928709 1.725705 -0.313898 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9258778 0.4089756 0.3235592 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1104.1896456622 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 228 RedAO= T EigKep= 4.69D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/286358/Gau-9488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007069 0.000112 -0.003390 Ang= 0.90 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3145.75625559 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001154119 0.003793010 -0.000393505 2 6 0.000472287 -0.002717561 -0.002681280 3 6 0.000009345 0.004165763 0.006387753 4 8 0.001865365 -0.001351866 -0.001121502 5 1 -0.000118553 0.000278997 0.000479462 6 8 0.002016345 -0.000442837 -0.002181337 7 1 -0.001142245 -0.000709688 -0.000556525 8 8 -0.003060514 0.001260082 -0.000107460 9 1 0.000454462 -0.001674439 0.000569186 10 6 -0.000404847 -0.000714903 0.000014489 11 6 -0.000339433 -0.000078754 0.000073589 12 6 0.000269044 0.000048533 0.000089892 13 6 0.000145495 -0.000188344 0.000041004 14 6 -0.000130180 0.000179414 -0.000000005 15 6 -0.000201041 0.000317672 0.000010415 16 1 0.000044887 0.000033764 -0.000118665 17 1 0.000024717 -0.000011066 0.000046846 18 1 -0.000007156 0.000015285 0.000004378 19 1 -0.000011307 -0.000004963 0.000009031 20 1 0.000124235 0.000046494 -0.000065860 21 1 -0.000134350 -0.000299285 -0.000151281 22 35 -0.001030675 -0.001945308 -0.000348628 ------------------------------------------------------------------- Cartesian Forces: Max 0.006387753 RMS 0.001389508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005010456 RMS 0.000907231 Search for a local minimum. Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.01D-03 DEPred=-2.98D-03 R= 6.75D-01 TightC=F SS= 1.41D+00 RLast= 8.08D-01 DXNew= 8.4853D-01 2.4227D+00 Trust test= 6.75D-01 RLast= 8.08D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 Eigenvalues --- 0.00236 0.00459 0.00660 0.00908 0.01500 Eigenvalues --- 0.02063 0.02096 0.02112 0.02129 0.02136 Eigenvalues --- 0.02144 0.02147 0.02156 0.02364 0.04325 Eigenvalues --- 0.04581 0.04857 0.05558 0.06035 0.08063 Eigenvalues --- 0.10647 0.14040 0.15207 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16189 0.17194 Eigenvalues --- 0.18110 0.19655 0.22000 0.22000 0.23058 Eigenvalues --- 0.23467 0.24595 0.24980 0.25905 0.28591 Eigenvalues --- 0.30837 0.31685 0.34012 0.34859 0.35170 Eigenvalues --- 0.35215 0.35218 0.35221 0.35270 0.41641 Eigenvalues --- 0.41833 0.43687 0.45430 0.45710 0.46283 Eigenvalues --- 0.46596 0.52126 0.52621 0.55115 1.00648 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.12283153D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.78068 0.21932 Iteration 1 RMS(Cart)= 0.02965644 RMS(Int)= 0.00055932 Iteration 2 RMS(Cart)= 0.00074287 RMS(Int)= 0.00002690 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00002690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92725 0.00078 -0.00231 0.00508 0.00277 2.93002 R2 2.83914 0.00044 0.00059 0.00037 0.00096 2.84010 R3 2.06088 0.00018 -0.00008 0.00041 0.00033 2.06121 R4 3.81068 -0.00198 -0.00238 -0.00713 -0.00952 3.80116 R5 2.87596 0.00501 0.00190 0.01070 0.01260 2.88856 R6 2.06378 -0.00007 0.00023 -0.00012 0.00011 2.06389 R7 2.66915 0.00145 0.00320 -0.00056 0.00265 2.67179 R8 2.53481 -0.00078 0.00196 -0.00343 -0.00147 2.53334 R9 2.29403 0.00140 -0.00034 0.00104 0.00071 2.29473 R10 1.84660 0.00003 -0.00017 0.00008 -0.00009 1.84651 R11 1.84109 0.00141 -0.00192 0.00406 0.00214 1.84323 R12 2.64826 -0.00001 -0.00024 0.00038 0.00014 2.64840 R13 2.64511 -0.00025 -0.00026 0.00005 -0.00021 2.64489 R14 2.63236 -0.00028 0.00000 -0.00041 -0.00041 2.63195 R15 2.05298 0.00004 -0.00003 0.00012 0.00009 2.05307 R16 2.64095 -0.00001 -0.00012 0.00016 0.00004 2.64100 R17 2.05333 0.00000 0.00003 -0.00003 0.00000 2.05332 R18 2.63587 -0.00023 -0.00001 -0.00034 -0.00035 2.63552 R19 2.05335 0.00000 0.00004 -0.00004 -0.00001 2.05334 R20 2.63734 -0.00007 -0.00015 0.00014 -0.00001 2.63733 R21 2.05332 -0.00001 0.00003 -0.00007 -0.00004 2.05328 R22 2.05411 0.00001 -0.00006 0.00010 0.00004 2.05415 A1 1.98689 -0.00207 0.00097 -0.00942 -0.00845 1.97844 A2 1.88864 0.00045 0.00150 -0.00137 0.00009 1.88873 A3 1.89511 0.00228 -0.00600 0.01978 0.01377 1.90888 A4 1.94179 0.00048 0.00016 -0.00294 -0.00279 1.93900 A5 1.93558 -0.00041 0.00185 -0.00391 -0.00203 1.93356 A6 1.80635 -0.00050 0.00139 -0.00075 0.00061 1.80696 A7 1.93577 0.00130 -0.00136 0.01235 0.01092 1.94669 A8 1.93177 -0.00062 -0.00009 -0.00885 -0.00896 1.92281 A9 1.89437 -0.00094 -0.00269 0.00321 0.00035 1.89473 A10 1.92197 -0.00032 -0.00179 0.00348 0.00177 1.92375 A11 1.87083 0.00157 0.00807 0.00466 0.01266 1.88349 A12 1.90772 -0.00096 -0.00197 -0.01486 -0.01686 1.89086 A13 1.98759 0.00226 -0.00455 0.01026 0.00573 1.99332 A14 2.12670 -0.00071 0.00551 -0.00658 -0.00105 2.12565 A15 2.16715 -0.00145 -0.00059 -0.00312 -0.00369 2.16346 A16 1.86427 0.00073 -0.00163 0.00415 0.00252 1.86679 A17 1.83520 0.00213 0.01092 -0.00268 0.00824 1.84344 A18 2.12673 -0.00043 0.00053 -0.00187 -0.00134 2.12539 A19 2.07710 0.00048 -0.00053 0.00201 0.00148 2.07858 A20 2.07843 -0.00005 0.00003 -0.00027 -0.00024 2.07819 A21 2.10100 0.00004 0.00003 0.00011 0.00014 2.10114 A22 2.08663 -0.00011 -0.00008 -0.00046 -0.00055 2.08608 A23 2.09521 0.00007 0.00005 0.00034 0.00039 2.09560 A24 2.09836 -0.00001 -0.00002 0.00001 -0.00001 2.09834 A25 2.08861 0.00002 0.00002 0.00004 0.00006 2.08867 A26 2.09620 0.00000 0.00001 -0.00005 -0.00004 2.09615 A27 2.08959 -0.00002 -0.00009 0.00007 -0.00002 2.08957 A28 2.09651 0.00000 0.00002 -0.00007 -0.00004 2.09646 A29 2.09708 0.00002 0.00007 -0.00001 0.00006 2.09714 A30 2.09501 0.00000 0.00006 -0.00006 0.00000 2.09501 A31 2.09815 0.00004 0.00001 0.00018 0.00019 2.09834 A32 2.09002 -0.00004 -0.00007 -0.00012 -0.00019 2.08983 A33 2.10398 0.00004 0.00000 0.00013 0.00013 2.10411 A34 2.08804 -0.00002 -0.00014 0.00009 -0.00005 2.08799 A35 2.09114 -0.00002 0.00014 -0.00021 -0.00007 2.09107 D1 3.11836 0.00061 -0.00843 0.00664 -0.00176 3.11660 D2 -1.02611 0.00067 -0.01169 0.01348 0.00178 -1.02434 D3 1.06748 -0.00148 -0.01581 -0.00810 -0.02390 1.04359 D4 0.94998 0.00109 -0.01048 0.01807 0.00762 0.95760 D5 3.08869 0.00115 -0.01374 0.02491 0.01115 3.09985 D6 -1.10089 -0.00099 -0.01787 0.00333 -0.01452 -1.11542 D7 -0.99961 0.00035 -0.00989 0.00996 0.00007 -0.99954 D8 1.13911 0.00040 -0.01315 0.01680 0.00361 1.14271 D9 -3.05048 -0.00174 -0.01727 -0.00478 -0.02207 -3.07255 D10 1.23432 0.00046 0.00348 -0.01141 -0.00793 1.22639 D11 -1.86062 0.00051 0.00289 -0.00826 -0.00536 -1.86599 D12 -2.90940 -0.00012 0.00633 -0.02250 -0.01615 -2.92555 D13 0.27885 -0.00007 0.00575 -0.01935 -0.01359 0.26526 D14 -0.90889 -0.00070 0.00927 -0.02753 -0.01828 -0.92717 D15 2.27935 -0.00065 0.00868 -0.02438 -0.01571 2.26364 D16 1.77136 -0.00056 0.04748 0.01030 0.05776 1.82912 D17 -1.43116 0.00110 0.05844 0.02010 0.07848 -1.35268 D18 -0.37303 -0.00044 0.04972 0.01070 0.06043 -0.31259 D19 2.70764 0.00122 0.06068 0.02050 0.08115 2.78879 D20 -2.44663 -0.00003 0.04833 0.02386 0.07226 -2.37437 D21 0.63404 0.00163 0.05929 0.03366 0.09298 0.72702 D22 1.51403 0.00137 0.06294 -0.04642 0.01651 1.53054 D23 -0.57784 -0.00055 0.06150 -0.06550 -0.00404 -0.58188 D24 -2.66063 -0.00053 0.06008 -0.06414 -0.00401 -2.66464 D25 -3.11915 0.00051 0.00105 -0.00039 0.00072 -3.11843 D26 0.08499 -0.00123 -0.01024 -0.01033 -0.02063 0.06437 D27 -3.09125 0.00009 0.00032 0.00333 0.00364 -3.08760 D28 0.07870 0.00009 0.00027 0.00376 0.00402 0.08272 D29 0.00366 0.00005 0.00089 0.00023 0.00112 0.00478 D30 -3.10958 0.00005 0.00084 0.00066 0.00150 -3.10808 D31 3.09297 -0.00011 -0.00023 -0.00342 -0.00366 3.08931 D32 -0.04156 -0.00012 -0.00011 -0.00456 -0.00467 -0.04623 D33 -0.00328 -0.00005 -0.00081 -0.00031 -0.00113 -0.00441 D34 -3.13781 -0.00006 -0.00069 -0.00146 -0.00214 -3.13995 D35 -0.00217 -0.00001 -0.00029 0.00026 -0.00003 -0.00220 D36 -3.13633 -0.00002 -0.00028 -0.00024 -0.00052 -3.13685 D37 3.11093 -0.00001 -0.00025 -0.00018 -0.00043 3.11050 D38 -0.02323 -0.00003 -0.00024 -0.00068 -0.00092 -0.02415 D39 0.00024 -0.00004 -0.00039 -0.00067 -0.00106 -0.00082 D40 -3.13662 -0.00001 -0.00005 -0.00023 -0.00029 -3.13691 D41 3.13438 -0.00002 -0.00040 -0.00017 -0.00057 3.13380 D42 -0.00249 0.00000 -0.00007 0.00027 0.00020 -0.00229 D43 0.00014 0.00003 0.00046 0.00059 0.00105 0.00120 D44 -3.13799 0.00002 0.00034 0.00024 0.00057 -3.13741 D45 3.13701 0.00001 0.00013 0.00015 0.00028 3.13728 D46 -0.00112 -0.00001 0.00000 -0.00020 -0.00020 -0.00132 D47 0.00140 0.00001 0.00014 -0.00010 0.00005 0.00145 D48 3.13592 0.00002 0.00002 0.00105 0.00106 3.13698 D49 3.13955 0.00003 0.00027 0.00026 0.00052 3.14007 D50 -0.00912 0.00004 0.00014 0.00140 0.00154 -0.00758 Item Value Threshold Converged? Maximum Force 0.005010 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.139522 0.001800 NO RMS Displacement 0.029622 0.001200 NO Predicted change in Energy=-3.495706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011738 -0.079504 0.079348 2 6 0 -0.021744 -0.075981 1.629814 3 6 0 1.390919 0.050481 2.199797 4 8 0 1.678810 1.264051 2.691254 5 1 0 2.603899 1.232663 3.004316 6 8 0 2.153860 -0.893618 2.233963 7 1 0 -0.652401 0.735010 2.000476 8 8 0 -0.563899 -1.302013 2.079136 9 1 0 0.190042 -1.918491 2.133169 10 6 0 -1.378804 -0.236650 -0.524959 11 6 0 -2.337549 0.783289 -0.456739 12 6 0 -3.616706 0.583263 -0.970114 13 6 0 -3.954757 -0.637311 -1.560949 14 6 0 -3.005023 -1.655871 -1.635811 15 6 0 -1.723484 -1.455257 -1.120878 16 1 0 -0.987426 -2.253144 -1.177316 17 1 0 -3.257859 -2.606682 -2.096916 18 1 0 -4.951883 -0.789948 -1.964810 19 1 0 -4.349618 1.383541 -0.915029 20 1 0 -2.068550 1.742856 -0.024059 21 1 0 0.658979 -0.871809 -0.255500 22 35 0 0.874068 1.599438 -0.585928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550502 0.000000 3 C 2.545711 1.528558 0.000000 4 O 3.388974 2.411270 1.340584 0.000000 5 H 4.137484 3.239723 1.875134 0.977130 0.000000 6 O 3.161481 2.401413 1.214319 2.256175 2.305873 7 H 2.182800 1.092165 2.164131 2.488293 3.443667 8 O 2.408020 1.413852 2.380150 3.462531 4.161188 9 H 2.764194 1.921735 2.307249 3.557593 4.063911 10 C 1.502915 2.551563 3.895909 4.684564 5.520560 11 C 2.537952 3.233419 4.636341 5.125635 6.049690 12 C 3.812666 4.485307 5.950503 6.473915 7.410380 13 C 4.306869 5.095552 6.572101 7.309821 8.206973 14 C 3.792948 4.696840 6.078472 7.013396 7.831628 15 C 2.502661 3.516337 4.795167 5.788142 6.555027 16 H 2.693674 3.681380 4.729493 5.869013 6.521849 17 H 4.654036 5.546657 6.865376 7.891758 8.667372 18 H 5.393362 6.143072 7.634226 8.358465 9.266769 19 H 4.684709 5.228473 6.665805 7.025774 7.983447 20 H 2.749939 3.198887 4.447200 4.652406 5.591344 21 H 1.090748 2.156649 2.723019 3.779591 4.340266 22 Br 2.011490 2.918736 3.229035 3.391167 4.002086 6 7 8 9 10 6 O 0.000000 7 H 3.253006 0.000000 8 O 2.752631 2.040461 0.000000 9 H 2.217455 2.787182 0.975393 0.000000 10 C 4.530230 2.801715 2.929228 3.515041 0.000000 11 C 5.497695 2.979926 3.731619 4.516188 1.401471 12 C 6.763632 4.199349 4.708696 5.511848 2.424587 13 C 7.195989 5.047035 5.018960 5.698007 2.805233 14 C 6.493863 4.947092 4.459274 4.947991 2.427502 15 C 5.157925 3.960725 3.407082 3.803287 1.399616 16 H 4.832475 4.374891 3.418845 3.529552 2.155225 17 H 7.139874 5.894398 5.137994 5.500477 3.408657 18 H 8.254213 6.044380 5.989166 6.671314 3.891812 19 H 7.576070 4.752913 5.523486 6.387757 3.406304 20 H 5.466114 2.668328 3.994825 4.812518 2.155248 21 H 2.903889 3.064476 2.670399 2.649752 2.151418 22 Br 3.975548 3.125193 4.193892 4.498578 2.906952 11 12 13 14 15 11 C 0.000000 12 C 1.392769 0.000000 13 C 2.419244 1.397557 0.000000 14 C 2.790203 2.414752 1.394656 0.000000 15 C 2.414383 2.786141 2.416874 1.395616 0.000000 16 H 3.400293 3.873145 3.400463 2.153520 1.087010 17 H 3.876732 3.402088 2.156699 1.086547 2.152379 18 H 3.403541 2.158200 1.086583 2.155998 3.402561 19 H 2.149129 1.086573 2.158002 3.400807 3.872691 20 H 1.086436 2.153245 3.403675 3.876348 3.398531 21 H 3.429144 4.572679 4.800599 3.993110 2.601042 22 Br 3.316214 4.620309 5.410292 5.171715 4.045319 16 17 18 19 20 16 H 0.000000 17 H 2.474979 0.000000 18 H 4.298606 2.487507 0.000000 19 H 4.959699 4.302403 2.487734 0.000000 20 H 4.297307 4.962829 4.300608 2.475118 0.000000 21 H 2.338479 4.662855 5.866023 5.532417 3.785427 22 Br 4.319408 6.086653 6.446099 5.238494 2.999211 21 22 21 H 0.000000 22 Br 2.502500 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172895 -0.120789 -0.433027 2 6 0 0.961878 -1.057767 0.517571 3 6 0 2.456929 -1.050260 0.199364 4 8 0 3.200952 -0.354398 1.070783 5 1 0 4.125365 -0.401655 0.757718 6 8 0 2.913644 -1.665961 -0.742386 7 1 0 0.795645 -0.766401 1.556944 8 8 0 0.486950 -2.378147 0.344318 9 1 0 1.014377 -2.753356 -0.385362 10 6 0 -1.308203 -0.123129 -0.177886 11 6 0 -1.859570 0.454230 0.973970 12 6 0 -3.229668 0.379441 1.212803 13 6 0 -4.067958 -0.270764 0.303039 14 6 0 -3.527218 -0.844657 -0.847313 15 6 0 -2.154213 -0.769925 -1.086096 16 1 0 -1.736082 -1.222241 -1.981734 17 1 0 -4.171931 -1.348752 -1.562029 18 1 0 -5.137182 -0.324290 0.488936 19 1 0 -3.645381 0.834997 2.107394 20 1 0 -1.214188 0.985221 1.668142 21 1 0 0.394755 -0.412117 -1.460469 22 35 0 0.916944 1.743382 -0.301309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9175554 0.4080032 0.3237298 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1102.2148296323 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 228 RedAO= T EigKep= 4.69D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/286358/Gau-9488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.009659 -0.000575 -0.000508 Ang= -1.11 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3145.75652965 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001438839 0.001039648 0.000193058 2 6 -0.000376180 0.000904716 -0.000944855 3 6 -0.000313132 0.001187836 0.001151418 4 8 -0.000234593 0.000025608 -0.001231445 5 1 -0.000115029 -0.000188929 0.000153604 6 8 0.000131064 -0.000783848 -0.000656957 7 1 -0.000223171 0.000038630 -0.000371442 8 8 0.001060392 -0.000041318 0.000732366 9 1 -0.000518892 -0.000621295 -0.000478213 10 6 -0.000647850 -0.000617742 0.000023356 11 6 -0.000083529 -0.000075788 -0.000011405 12 6 0.000120029 0.000097062 0.000032851 13 6 0.000070585 -0.000104199 0.000000093 14 6 -0.000036757 0.000107855 -0.000030433 15 6 -0.000104236 0.000331054 0.000016602 16 1 0.000036294 0.000004493 -0.000030626 17 1 0.000005187 -0.000016258 0.000013328 18 1 -0.000019810 0.000009507 0.000021182 19 1 -0.000022687 -0.000000616 -0.000004013 20 1 0.000039802 0.000043954 -0.000009441 21 1 0.000063534 -0.000108279 -0.000009936 22 35 -0.000269860 -0.001232092 0.001440909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440909 RMS 0.000522238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001704152 RMS 0.000451376 Search for a local minimum. Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -2.74D-04 DEPred=-3.50D-04 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 1.4270D+00 5.8728D-01 Trust test= 7.84D-01 RLast= 1.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 0 Eigenvalues --- 0.00234 0.00518 0.00650 0.00934 0.01501 Eigenvalues --- 0.02060 0.02096 0.02112 0.02129 0.02136 Eigenvalues --- 0.02144 0.02147 0.02155 0.02349 0.03883 Eigenvalues --- 0.04649 0.04960 0.05531 0.05955 0.08045 Eigenvalues --- 0.10669 0.13600 0.15254 0.15984 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16143 0.17052 Eigenvalues --- 0.19212 0.20603 0.22000 0.22001 0.22963 Eigenvalues --- 0.23467 0.24761 0.24971 0.26063 0.28930 Eigenvalues --- 0.31419 0.32614 0.34019 0.34859 0.35170 Eigenvalues --- 0.35215 0.35218 0.35221 0.35271 0.41641 Eigenvalues --- 0.41833 0.43400 0.45427 0.45699 0.46282 Eigenvalues --- 0.46574 0.52124 0.52533 0.55112 1.00420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.11660892D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84362 0.14538 0.01101 Iteration 1 RMS(Cart)= 0.02613495 RMS(Int)= 0.00017541 Iteration 2 RMS(Cart)= 0.00031862 RMS(Int)= 0.00000741 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93002 -0.00166 -0.00055 -0.00258 -0.00313 2.92689 R2 2.84010 0.00060 -0.00012 0.00185 0.00173 2.84183 R3 2.06121 0.00012 -0.00006 0.00051 0.00045 2.06167 R4 3.80116 -0.00162 0.00137 -0.01137 -0.01000 3.79117 R5 2.88856 -0.00069 -0.00187 0.00201 0.00014 2.88869 R6 2.06389 0.00003 -0.00001 0.00007 0.00007 2.06396 R7 2.67179 0.00044 -0.00025 0.00056 0.00031 2.67210 R8 2.53334 -0.00061 0.00033 -0.00197 -0.00164 2.53170 R9 2.29473 0.00067 -0.00013 0.00095 0.00082 2.29555 R10 1.84651 -0.00006 0.00001 -0.00036 -0.00035 1.84615 R11 1.84323 -0.00003 -0.00043 0.00094 0.00051 1.84374 R12 2.64840 0.00000 -0.00003 0.00001 -0.00002 2.64838 R13 2.64489 -0.00027 0.00002 -0.00059 -0.00057 2.64432 R14 2.63195 -0.00011 0.00006 -0.00030 -0.00023 2.63172 R15 2.05307 0.00004 -0.00002 0.00016 0.00014 2.05321 R16 2.64100 0.00001 -0.00001 0.00008 0.00007 2.64107 R17 2.05332 0.00001 0.00000 0.00003 0.00003 2.05335 R18 2.63552 -0.00010 0.00005 -0.00028 -0.00023 2.63529 R19 2.05334 0.00001 0.00000 0.00002 0.00002 2.05337 R20 2.63733 -0.00002 -0.00001 -0.00002 -0.00002 2.63731 R21 2.05328 0.00001 0.00001 0.00001 0.00002 2.05330 R22 2.05415 0.00002 -0.00001 0.00009 0.00008 2.05423 A1 1.97844 0.00006 0.00137 -0.00401 -0.00264 1.97580 A2 1.88873 0.00031 0.00006 0.00225 0.00232 1.89105 A3 1.90888 -0.00170 -0.00245 -0.00178 -0.00423 1.90464 A4 1.93900 -0.00005 0.00044 0.00128 0.00173 1.94074 A5 1.93356 0.00119 0.00041 0.00196 0.00235 1.93591 A6 1.80696 0.00014 -0.00003 0.00071 0.00069 1.80764 A7 1.94669 -0.00133 -0.00178 -0.00253 -0.00430 1.94239 A8 1.92281 0.00004 0.00140 -0.00356 -0.00216 1.92065 A9 1.89473 0.00067 -0.00019 0.00368 0.00352 1.89825 A10 1.92375 0.00046 -0.00037 0.00304 0.00266 1.92641 A11 1.88349 0.00028 -0.00158 0.00462 0.00306 1.88655 A12 1.89086 -0.00008 0.00254 -0.00517 -0.00263 1.88824 A13 1.99332 -0.00026 -0.00112 0.00061 -0.00054 1.99278 A14 2.12565 -0.00060 0.00044 -0.00250 -0.00208 2.12357 A15 2.16346 0.00088 0.00055 0.00255 0.00307 2.16653 A16 1.86679 -0.00023 -0.00048 -0.00178 -0.00226 1.86453 A17 1.84344 0.00113 -0.00074 0.00567 0.00493 1.84837 A18 2.12539 -0.00027 0.00024 -0.00155 -0.00131 2.12407 A19 2.07858 0.00030 -0.00026 0.00179 0.00153 2.08012 A20 2.07819 -0.00003 0.00004 -0.00020 -0.00016 2.07802 A21 2.10114 0.00005 -0.00002 0.00020 0.00018 2.10132 A22 2.08608 -0.00004 0.00008 -0.00034 -0.00026 2.08582 A23 2.09560 -0.00001 -0.00006 0.00015 0.00009 2.09569 A24 2.09834 -0.00004 0.00000 -0.00012 -0.00012 2.09823 A25 2.08867 0.00004 -0.00001 0.00021 0.00020 2.08887 A26 2.09615 0.00000 0.00001 -0.00009 -0.00008 2.09607 A27 2.08957 -0.00002 0.00000 -0.00006 -0.00006 2.08951 A28 2.09646 0.00000 0.00001 -0.00005 -0.00005 2.09642 A29 2.09714 0.00003 -0.00001 0.00011 0.00011 2.09724 A30 2.09501 0.00000 0.00000 -0.00002 -0.00001 2.09499 A31 2.09834 0.00002 -0.00003 0.00014 0.00011 2.09845 A32 2.08983 -0.00002 0.00003 -0.00012 -0.00009 2.08974 A33 2.10411 0.00005 -0.00002 0.00019 0.00017 2.10428 A34 2.08799 -0.00004 0.00000 -0.00012 -0.00012 2.08787 A35 2.09107 -0.00001 0.00002 -0.00006 -0.00005 2.09103 D1 3.11660 0.00019 -0.00015 0.03506 0.03490 -3.13168 D2 -1.02434 -0.00011 -0.00086 0.03469 0.03383 -0.99051 D3 1.04359 0.00021 0.00294 0.02855 0.03149 1.07508 D4 0.95760 -0.00002 -0.00172 0.03449 0.03276 0.99036 D5 3.09985 -0.00032 -0.00243 0.03412 0.03169 3.13153 D6 -1.11542 0.00000 0.00137 0.02798 0.02935 -1.08606 D7 -0.99954 0.00049 -0.00051 0.03339 0.03288 -0.96666 D8 1.14271 0.00019 -0.00122 0.03302 0.03181 1.17452 D9 -3.07255 0.00052 0.00258 0.02688 0.02947 -3.04308 D10 1.22639 -0.00060 0.00141 -0.01279 -0.01138 1.21501 D11 -1.86599 -0.00062 0.00098 -0.01373 -0.01274 -1.87873 D12 -2.92555 -0.00018 0.00284 -0.01179 -0.00895 -2.93450 D13 0.26526 -0.00020 0.00241 -0.01272 -0.01031 0.25495 D14 -0.92717 0.00068 0.00332 -0.00899 -0.00567 -0.93284 D15 2.26364 0.00066 0.00289 -0.00993 -0.00703 2.25661 D16 1.82912 -0.00072 -0.00665 -0.01488 -0.02151 1.80761 D17 -1.35268 -0.00013 -0.00934 0.00266 -0.00669 -1.35937 D18 -0.31259 -0.00018 -0.00696 -0.01072 -0.01766 -0.33026 D19 2.78879 0.00041 -0.00965 0.00681 -0.00283 2.78596 D20 -2.37437 -0.00051 -0.00888 -0.00893 -0.01781 -2.39218 D21 0.72702 0.00008 -0.01157 0.00860 -0.00298 0.72403 D22 1.53054 -0.00089 0.00058 -0.02126 -0.02067 1.50987 D23 -0.58188 0.00015 0.00372 -0.02306 -0.01934 -0.60122 D24 -2.66464 -0.00051 0.00364 -0.02640 -0.02276 -2.68740 D25 -3.11843 0.00008 -0.00006 0.00021 0.00017 -3.11826 D26 0.06437 -0.00048 0.00271 -0.01763 -0.01494 0.04943 D27 -3.08760 0.00001 -0.00055 0.00109 0.00054 -3.08706 D28 0.08272 0.00001 -0.00062 0.00098 0.00037 0.08309 D29 0.00478 0.00003 -0.00013 0.00208 0.00195 0.00673 D30 -3.10808 0.00003 -0.00019 0.00197 0.00178 -3.10630 D31 3.08931 -0.00003 0.00056 -0.00104 -0.00048 3.08883 D32 -0.04623 -0.00002 0.00073 -0.00161 -0.00088 -0.04712 D33 -0.00441 -0.00003 0.00014 -0.00191 -0.00177 -0.00618 D34 -3.13995 -0.00003 0.00030 -0.00248 -0.00218 3.14106 D35 -0.00220 -0.00001 -0.00001 -0.00043 -0.00044 -0.00264 D36 -3.13685 -0.00002 0.00007 -0.00106 -0.00099 -3.13784 D37 3.11050 0.00000 0.00006 -0.00033 -0.00027 3.11023 D38 -0.02415 -0.00002 0.00013 -0.00096 -0.00082 -0.02497 D39 -0.00082 -0.00003 0.00015 -0.00142 -0.00127 -0.00209 D40 -3.13691 -0.00002 0.00004 -0.00082 -0.00077 -3.13768 D41 3.13380 -0.00001 0.00007 -0.00079 -0.00072 3.13308 D42 -0.00229 -0.00001 -0.00003 -0.00019 -0.00022 -0.00251 D43 0.00120 0.00003 -0.00014 0.00159 0.00145 0.00264 D44 -3.13741 0.00001 -0.00007 0.00069 0.00062 -3.13679 D45 3.13728 0.00002 -0.00004 0.00099 0.00095 3.13824 D46 -0.00132 0.00000 0.00003 0.00009 0.00012 -0.00120 D47 0.00145 0.00000 0.00000 0.00008 0.00008 0.00153 D48 3.13698 0.00000 -0.00017 0.00065 0.00049 3.13747 D49 3.14007 0.00002 -0.00007 0.00098 0.00091 3.14098 D50 -0.00758 0.00002 -0.00023 0.00155 0.00131 -0.00627 Item Value Threshold Converged? Maximum Force 0.001704 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.102441 0.001800 NO RMS Displacement 0.026163 0.001200 NO Predicted change in Energy=-8.366179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008141 -0.103267 0.084432 2 6 0 -0.025388 -0.094402 1.633157 3 6 0 1.383669 0.068480 2.203012 4 8 0 1.649892 1.297375 2.665376 5 1 0 2.574576 1.286872 2.980443 6 8 0 2.165390 -0.860310 2.246477 7 1 0 -0.676821 0.703770 1.995730 8 8 0 -0.543558 -1.328458 2.089274 9 1 0 0.217040 -1.937957 2.133130 10 6 0 -1.376388 -0.248024 -0.522572 11 6 0 -2.327704 0.778352 -0.447475 12 6 0 -3.608178 0.591349 -0.962140 13 6 0 -3.954945 -0.622516 -1.561764 14 6 0 -3.012071 -1.646592 -1.645321 15 6 0 -1.729240 -1.458844 -1.128785 16 1 0 -0.998348 -2.260979 -1.192465 17 1 0 -3.271344 -2.592084 -2.113758 18 1 0 -4.953379 -0.765315 -1.966025 19 1 0 -4.335582 1.396208 -0.900836 20 1 0 -2.051554 1.732896 -0.008054 21 1 0 0.656975 -0.902006 -0.247068 22 35 0 0.894234 1.563763 -0.572503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548846 0.000000 3 C 2.540672 1.528630 0.000000 4 O 3.372261 2.410204 1.339716 0.000000 5 H 4.121868 3.237733 1.872735 0.976943 0.000000 6 O 3.157814 2.400476 1.214754 2.257614 2.305761 7 H 2.179793 1.092201 2.166144 2.492867 3.446919 8 O 2.409804 1.414014 2.382977 3.469599 4.166160 9 H 2.759340 1.925471 2.322003 3.578230 4.083557 10 C 1.503831 2.548718 3.891901 4.659361 5.498830 11 C 2.537824 3.223567 4.615549 5.077450 6.003462 12 C 3.812882 4.476852 5.933811 6.426869 7.365742 13 C 4.307766 5.091939 6.569005 7.277974 8.179979 14 C 3.794403 4.698721 6.088815 6.998782 7.823907 15 C 2.504329 3.520388 4.808720 5.780219 6.553437 16 H 2.695681 3.691184 4.757063 5.878605 6.539586 17 H 4.655614 5.551037 6.883477 7.885847 8.670177 18 H 5.394261 6.139163 7.631138 8.325128 9.238459 19 H 4.684648 5.217357 6.641278 6.968037 7.926321 20 H 2.748743 3.184013 4.411332 4.586677 5.525498 21 H 1.090988 2.157102 2.733646 3.782260 4.345711 22 Br 2.006198 2.908634 3.190439 3.335542 3.940005 6 7 8 9 10 6 O 0.000000 7 H 3.253826 0.000000 8 O 2.753593 2.038740 0.000000 9 H 2.229403 2.792238 0.975665 0.000000 10 C 4.537258 2.781573 2.946639 3.528121 0.000000 11 C 5.489124 2.949614 3.749256 4.529192 1.401460 12 C 6.762885 4.165871 4.731668 5.532665 2.424594 13 C 7.212333 5.016064 5.046385 5.726089 2.805196 14 C 6.524602 4.922890 4.487980 4.978830 2.427348 15 C 5.188331 3.942978 3.432017 3.828530 1.399315 16 H 4.878260 4.365513 3.441836 3.555431 2.154915 17 H 7.181140 5.872146 5.167499 5.534688 3.408424 18 H 8.272307 6.011876 6.017400 6.701596 3.891788 19 H 7.567040 4.717637 5.544728 6.406870 3.406379 20 H 5.439691 2.638966 4.005587 4.817297 2.155139 21 H 2.914588 3.063930 2.661134 2.632884 2.153638 22 Br 3.929200 3.131073 4.185360 4.476727 2.905303 11 12 13 14 15 11 C 0.000000 12 C 1.392646 0.000000 13 C 2.419088 1.397593 0.000000 14 C 2.789901 2.414635 1.394534 0.000000 15 C 2.413998 2.785941 2.416750 1.395605 0.000000 16 H 3.399961 3.872989 3.400355 2.153516 1.087051 17 H 3.876441 3.402048 2.156665 1.086559 2.152322 18 H 3.403391 2.158214 1.086595 2.155963 3.402503 19 H 2.149153 1.086587 2.157998 3.400672 3.872505 20 H 1.086510 2.153251 3.403657 3.876103 3.398107 21 H 3.431045 4.575255 4.803785 3.996425 2.604134 22 Br 3.318642 4.622674 5.410452 5.168803 4.040818 16 17 18 19 20 16 H 0.000000 17 H 2.474859 0.000000 18 H 4.298567 2.487599 0.000000 19 H 4.959556 4.302354 2.487665 0.000000 20 H 4.296873 4.962593 4.300616 2.475319 0.000000 21 H 2.341084 4.666110 5.869375 5.534873 3.786286 22 Br 4.312176 6.082645 6.446788 5.242790 3.004143 21 22 21 H 0.000000 22 Br 2.498442 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168231 -0.131314 -0.441399 2 6 0 0.949873 -1.071636 0.509261 3 6 0 2.449532 -1.036655 0.215136 4 8 0 3.164561 -0.321853 1.094130 5 1 0 4.094023 -0.353570 0.794947 6 8 0 2.929199 -1.637354 -0.725453 7 1 0 0.759688 -0.795480 1.548718 8 8 0 0.494924 -2.396169 0.314152 9 1 0 1.023772 -2.754610 -0.423251 10 6 0 -1.312710 -0.122233 -0.180172 11 6 0 -1.852476 0.450596 0.979401 12 6 0 -3.221777 0.386787 1.225182 13 6 0 -4.071135 -0.247425 0.314340 14 6 0 -3.542257 -0.814860 -0.844552 15 6 0 -2.169879 -0.751187 -1.089985 16 1 0 -1.761077 -1.198116 -1.992656 17 1 0 -4.195524 -1.306038 -1.560512 18 1 0 -5.139718 -0.293051 0.506009 19 1 0 -3.628324 0.837901 2.126230 20 1 0 -1.198146 0.969519 1.674438 21 1 0 0.385628 -0.424355 -1.469562 22 35 0 0.930451 1.719668 -0.308293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9289456 0.4073810 0.3253045 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1104.1772324757 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 228 RedAO= T EigKep= 4.69D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/286358/Gau-9488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000050 0.000314 0.001221 Ang= 0.14 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3145.75659587 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000304024 0.000431316 -0.000037352 2 6 0.000079640 -0.000040911 0.000168434 3 6 -0.000358778 -0.000217273 -0.000454233 4 8 0.000032802 -0.000176554 0.000214208 5 1 0.000216965 0.000150853 0.000098096 6 8 -0.000234394 -0.000008970 0.000216764 7 1 0.000027193 0.000039414 -0.000172451 8 8 0.000605293 -0.000035502 0.000347782 9 1 -0.000336126 0.000222316 -0.000408093 10 6 -0.000145094 -0.000598200 -0.000183379 11 6 -0.000042504 0.000034602 0.000048180 12 6 0.000054304 0.000093189 0.000052983 13 6 0.000034184 -0.000075270 -0.000061778 14 6 -0.000090117 0.000020982 -0.000004617 15 6 0.000060736 0.000119881 0.000050942 16 1 0.000005821 -0.000005736 0.000022375 17 1 0.000003472 0.000001246 0.000001865 18 1 -0.000005960 0.000010059 0.000014573 19 1 0.000000123 0.000004403 -0.000012346 20 1 -0.000004847 0.000036850 -0.000008261 21 1 -0.000126337 -0.000080943 0.000173964 22 35 -0.000080399 0.000074249 -0.000067655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605293 RMS 0.000188765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431010 RMS 0.000141831 Search for a local minimum. Step number 7 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -6.62D-05 DEPred=-8.37D-05 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 1.4270D+00 3.3943D-01 Trust test= 7.92D-01 RLast= 1.13D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 0 Eigenvalues --- 0.00301 0.00519 0.00594 0.00830 0.01502 Eigenvalues --- 0.02057 0.02096 0.02111 0.02129 0.02136 Eigenvalues --- 0.02144 0.02147 0.02155 0.02336 0.04073 Eigenvalues --- 0.04718 0.05383 0.05531 0.06177 0.07971 Eigenvalues --- 0.10644 0.13139 0.15784 0.15968 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16046 0.17188 Eigenvalues --- 0.19031 0.21386 0.21999 0.22000 0.22865 Eigenvalues --- 0.23478 0.24490 0.24979 0.26334 0.28839 Eigenvalues --- 0.31380 0.32418 0.34021 0.34874 0.35170 Eigenvalues --- 0.35215 0.35218 0.35221 0.35270 0.41635 Eigenvalues --- 0.41830 0.43561 0.45415 0.45700 0.46279 Eigenvalues --- 0.46558 0.52126 0.52905 0.55158 1.00473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-7.45301042D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82845 0.24272 -0.00302 -0.06815 Iteration 1 RMS(Cart)= 0.02052256 RMS(Int)= 0.00018111 Iteration 2 RMS(Cart)= 0.00023743 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92689 0.00000 0.00145 -0.00189 -0.00044 2.92645 R2 2.84183 0.00019 -0.00041 0.00136 0.00094 2.84277 R3 2.06167 -0.00007 -0.00003 0.00004 0.00001 2.06168 R4 3.79117 0.00005 0.00178 -0.00460 -0.00282 3.78834 R5 2.88869 -0.00031 0.00028 -0.00098 -0.00070 2.88800 R6 2.06396 -0.00004 -0.00008 -0.00010 -0.00017 2.06379 R7 2.67210 -0.00029 -0.00086 -0.00027 -0.00113 2.67097 R8 2.53170 0.00014 -0.00043 -0.00031 -0.00074 2.53095 R9 2.29555 -0.00014 0.00001 0.00029 0.00030 2.29586 R10 1.84615 0.00023 0.00011 0.00020 0.00031 1.84646 R11 1.84374 -0.00042 0.00066 -0.00063 0.00003 1.84377 R12 2.64838 0.00008 0.00009 0.00008 0.00017 2.64854 R13 2.64432 -0.00013 0.00016 -0.00056 -0.00039 2.64393 R14 2.63172 -0.00005 0.00001 -0.00019 -0.00018 2.63154 R15 2.05321 0.00003 -0.00001 0.00012 0.00011 2.05332 R16 2.64107 0.00007 0.00003 0.00014 0.00017 2.64123 R17 2.05335 0.00000 -0.00001 0.00002 0.00001 2.05336 R18 2.63529 -0.00003 0.00002 -0.00015 -0.00014 2.63515 R19 2.05337 0.00000 -0.00002 0.00001 0.00000 2.05336 R20 2.63731 0.00005 0.00005 0.00006 0.00011 2.63742 R21 2.05330 0.00000 -0.00002 0.00001 0.00000 2.05330 R22 2.05423 0.00001 0.00001 0.00005 0.00006 2.05429 A1 1.97580 -0.00010 -0.00045 -0.00116 -0.00162 1.97419 A2 1.89105 -0.00012 -0.00086 -0.00051 -0.00139 1.88966 A3 1.90464 0.00019 0.00357 -0.00184 0.00174 1.90638 A4 1.94074 -0.00004 -0.00055 -0.00075 -0.00131 1.93943 A5 1.93591 0.00000 -0.00112 0.00239 0.00127 1.93718 A6 1.80764 0.00009 -0.00050 0.00207 0.00156 1.80921 A7 1.94239 0.00043 0.00194 -0.00106 0.00088 1.94327 A8 1.92065 -0.00012 -0.00024 -0.00029 -0.00054 1.92012 A9 1.89825 -0.00014 0.00026 -0.00020 0.00006 1.89831 A10 1.92641 0.00003 0.00023 0.00249 0.00271 1.92912 A11 1.88655 -0.00041 -0.00213 -0.00098 -0.00312 1.88343 A12 1.88824 0.00019 -0.00014 0.00002 -0.00011 1.88813 A13 1.99278 0.00038 0.00191 0.00060 0.00252 1.99530 A14 2.12357 -0.00027 -0.00143 -0.00153 -0.00296 2.12062 A15 2.16653 -0.00011 -0.00061 0.00110 0.00050 2.16703 A16 1.86453 0.00029 0.00107 0.00030 0.00137 1.86590 A17 1.84837 -0.00018 -0.00365 0.00236 -0.00129 1.84708 A18 2.12407 -0.00012 -0.00003 -0.00094 -0.00097 2.12310 A19 2.08012 0.00008 0.00001 0.00090 0.00091 2.08103 A20 2.07802 0.00004 0.00000 0.00005 0.00005 2.07807 A21 2.10132 -0.00001 -0.00003 0.00004 0.00001 2.10133 A22 2.08582 0.00003 0.00003 0.00002 0.00006 2.08588 A23 2.09569 -0.00002 0.00000 -0.00007 -0.00007 2.09562 A24 2.09823 -0.00002 0.00003 -0.00012 -0.00009 2.09814 A25 2.08887 0.00002 -0.00004 0.00017 0.00013 2.08900 A26 2.09607 0.00000 0.00001 -0.00005 -0.00004 2.09603 A27 2.08951 0.00001 0.00004 0.00000 0.00004 2.08955 A28 2.09642 -0.00001 0.00000 -0.00009 -0.00009 2.09633 A29 2.09724 0.00001 -0.00004 0.00009 0.00005 2.09730 A30 2.09499 0.00000 -0.00002 -0.00001 -0.00003 2.09497 A31 2.09845 0.00001 -0.00001 0.00009 0.00008 2.09853 A32 2.08974 -0.00001 0.00002 -0.00008 -0.00005 2.08969 A33 2.10428 -0.00001 -0.00002 0.00003 0.00001 2.10429 A34 2.08787 -0.00001 0.00006 -0.00011 -0.00005 2.08781 A35 2.09103 0.00002 -0.00004 0.00008 0.00004 2.09107 D1 -3.13168 -0.00040 -0.00349 -0.02408 -0.02756 3.12394 D2 -0.99051 -0.00014 -0.00204 -0.02183 -0.02388 -1.01438 D3 1.07508 -0.00006 -0.00219 -0.02210 -0.02428 1.05080 D4 0.99036 -0.00018 -0.00182 -0.02194 -0.02375 0.96661 D5 3.13153 0.00007 -0.00037 -0.01969 -0.02007 3.11146 D6 -1.08606 0.00015 -0.00052 -0.01996 -0.02048 -1.10654 D7 -0.96666 -0.00032 -0.00256 -0.02318 -0.02574 -0.99240 D8 1.17452 -0.00006 -0.00111 -0.02094 -0.02206 1.15246 D9 -3.04308 0.00002 -0.00126 -0.02120 -0.02247 -3.06555 D10 1.21501 0.00015 0.00031 -0.00189 -0.00159 1.21342 D11 -1.87873 0.00016 0.00090 -0.00220 -0.00130 -1.88003 D12 -2.93450 -0.00011 -0.00158 -0.00398 -0.00556 -2.94006 D13 0.25495 -0.00010 -0.00098 -0.00429 -0.00527 0.24968 D14 -0.93284 -0.00003 -0.00321 -0.00044 -0.00365 -0.93649 D15 2.25661 -0.00002 -0.00261 -0.00075 -0.00336 2.25325 D16 1.80761 0.00022 -0.00695 0.00057 -0.00638 1.80123 D17 -1.35937 -0.00001 -0.01143 0.00798 -0.00344 -1.36281 D18 -0.33026 0.00006 -0.00812 -0.00007 -0.00820 -0.33846 D19 2.78596 -0.00018 -0.01259 0.00734 -0.00526 2.78069 D20 -2.39218 0.00005 -0.00682 -0.00093 -0.00775 -2.39993 D21 0.72403 -0.00019 -0.01129 0.00648 -0.00481 0.71923 D22 1.50987 -0.00012 -0.01484 -0.01680 -0.03163 1.47824 D23 -0.60122 -0.00032 -0.01608 -0.01482 -0.03089 -0.63211 D24 -2.68740 -0.00024 -0.01505 -0.01725 -0.03230 -2.71970 D25 -3.11826 -0.00010 -0.00031 0.00054 0.00022 -3.11804 D26 0.04943 0.00014 0.00428 -0.00704 -0.00275 0.04668 D27 -3.08706 0.00000 0.00007 0.00036 0.00042 -3.08664 D28 0.08309 0.00001 0.00014 0.00064 0.00078 0.08387 D29 0.00673 -0.00001 -0.00053 0.00069 0.00016 0.00689 D30 -3.10630 0.00000 -0.00046 0.00097 0.00051 -3.10579 D31 3.08883 -0.00001 -0.00011 -0.00057 -0.00068 3.08815 D32 -0.04712 0.00000 -0.00015 -0.00019 -0.00034 -0.04746 D33 -0.00618 0.00000 0.00048 -0.00085 -0.00037 -0.00655 D34 3.14106 0.00001 0.00044 -0.00047 -0.00003 3.14102 D35 -0.00264 0.00001 0.00016 0.00002 0.00018 -0.00246 D36 -3.13784 0.00001 0.00022 -0.00029 -0.00006 -3.13791 D37 3.11023 0.00000 0.00009 -0.00027 -0.00017 3.11005 D38 -0.02497 -0.00001 0.00015 -0.00057 -0.00042 -0.02539 D39 -0.00209 0.00000 0.00026 -0.00057 -0.00031 -0.00240 D40 -3.13768 -0.00001 0.00013 -0.00079 -0.00066 -3.13834 D41 3.13308 0.00000 0.00021 -0.00027 -0.00006 3.13302 D42 -0.00251 -0.00001 0.00007 -0.00049 -0.00041 -0.00292 D43 0.00264 -0.00001 -0.00032 0.00042 0.00010 0.00274 D44 -3.13679 -0.00001 -0.00017 0.00002 -0.00015 -3.13694 D45 3.13824 0.00000 -0.00018 0.00063 0.00045 3.13869 D46 -0.00120 0.00000 -0.00004 0.00024 0.00020 -0.00100 D47 0.00153 0.00001 -0.00005 0.00030 0.00024 0.00177 D48 3.13747 -0.00001 -0.00001 -0.00008 -0.00010 3.13737 D49 3.14098 0.00000 -0.00020 0.00069 0.00049 3.14147 D50 -0.00627 -0.00001 -0.00016 0.00031 0.00015 -0.00612 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.074349 0.001800 NO RMS Displacement 0.020571 0.001200 NO Predicted change in Energy=-2.424860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007467 -0.087150 0.084628 2 6 0 -0.027124 -0.075905 1.633075 3 6 0 1.383211 0.058375 2.206231 4 8 0 1.679366 1.282623 2.661529 5 1 0 2.602854 1.251945 2.979271 6 8 0 2.141733 -0.889427 2.254544 7 1 0 -0.665496 0.733848 1.992916 8 8 0 -0.567309 -1.299557 2.089834 9 1 0 0.177697 -1.929329 2.107336 10 6 0 -1.375208 -0.242325 -0.522178 11 6 0 -2.333279 0.777826 -0.446495 12 6 0 -3.612884 0.582232 -0.959867 13 6 0 -3.952164 -0.634273 -1.558629 14 6 0 -3.002584 -1.651978 -1.642869 15 6 0 -1.720435 -1.455412 -1.127767 16 1 0 -0.984209 -2.252662 -1.191866 17 1 0 -3.256011 -2.599459 -2.110483 18 1 0 -4.950200 -0.783999 -1.961360 19 1 0 -4.345644 1.382188 -0.898130 20 1 0 -2.062982 1.734495 -0.007905 21 1 0 0.660837 -0.884773 -0.243150 22 35 0 0.886434 1.581029 -0.576401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548613 0.000000 3 C 2.540937 1.528261 0.000000 4 O 3.370771 2.411519 1.339324 0.000000 5 H 4.121397 3.239169 1.873428 0.977105 0.000000 6 O 3.157728 2.398329 1.214915 2.257702 2.307235 7 H 2.179129 1.092110 2.167710 2.499314 3.453033 8 O 2.409191 1.413418 2.379507 3.470163 4.165476 9 H 2.742126 1.924072 2.326802 3.588701 4.094162 10 C 1.504330 2.547576 3.891466 4.668177 5.506176 11 C 2.537652 3.220531 4.622430 5.100583 6.027112 12 C 3.812882 4.473719 5.937976 6.450811 7.389231 13 C 4.308163 5.089664 6.566593 7.293719 8.192595 14 C 3.795215 4.697784 6.080795 7.004311 7.824186 15 C 2.505255 3.520311 4.799970 5.780505 6.548922 16 H 2.696832 3.692502 4.742639 5.868690 6.522858 17 H 4.656527 5.550518 6.871715 7.886735 8.664018 18 H 5.394652 6.136614 7.628269 8.342252 9.252218 19 H 4.684501 5.213698 6.649008 6.998701 7.958193 20 H 2.748107 3.180422 4.425835 4.619007 5.561125 21 H 1.090995 2.155871 2.722281 3.764593 4.326776 22 Br 2.004704 2.908918 3.210655 3.346935 3.961969 6 7 8 9 10 6 O 0.000000 7 H 3.253307 0.000000 8 O 2.744858 2.038080 0.000000 9 H 2.227219 2.795814 0.975680 0.000000 10 C 4.527450 2.789678 2.931390 3.488817 0.000000 11 C 5.486445 2.955361 3.723860 4.489514 1.401548 12 C 6.753801 4.174807 4.702907 5.484904 2.424594 13 C 7.193120 5.028659 5.021068 5.672056 2.805094 14 C 6.498870 4.936910 4.470776 4.924951 2.427225 15 C 5.164950 3.955303 3.421541 3.780660 1.399107 16 H 4.848470 4.377631 3.442640 3.512735 2.154720 17 H 7.149357 5.887239 5.153787 5.479910 3.408256 18 H 8.251089 6.024852 5.990635 6.645403 3.891686 19 H 7.562119 4.724614 5.513211 6.360784 3.406446 20 H 5.448236 2.637716 3.980329 4.787326 2.155302 21 H 2.903713 3.062529 2.668932 2.617118 2.153154 22 Br 3.961462 3.118909 4.185684 4.475194 2.905612 11 12 13 14 15 11 C 0.000000 12 C 1.392550 0.000000 13 C 2.419019 1.397680 0.000000 14 C 2.789844 2.414674 1.394461 0.000000 15 C 2.413931 2.785955 2.416717 1.395662 0.000000 16 H 3.399916 3.873032 3.400361 2.153616 1.087081 17 H 3.876383 3.402121 2.156647 1.086558 2.152339 18 H 3.403291 2.158237 1.086594 2.155929 3.402507 19 H 2.149149 1.086590 2.158054 3.400678 3.872522 20 H 1.086571 2.153169 3.403647 3.876101 3.398078 21 H 3.430789 4.574983 4.803437 3.996056 2.603581 22 Br 3.320928 4.624770 5.411503 5.168573 4.039770 16 17 18 19 20 16 H 0.000000 17 H 2.474916 0.000000 18 H 4.298625 2.487651 0.000000 19 H 4.959603 4.302396 2.487632 0.000000 20 H 4.296852 4.962591 4.300561 2.475312 0.000000 21 H 2.340375 4.665702 5.869083 5.534705 3.786171 22 Br 4.309906 6.081918 6.448082 5.245730 3.007622 21 22 21 H 0.000000 22 Br 2.498425 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173519 -0.122274 -0.435768 2 6 0 0.953105 -1.060981 0.517793 3 6 0 2.449432 -1.051378 0.207155 4 8 0 3.185787 -0.330388 1.062574 5 1 0 4.111245 -0.380557 0.753148 6 8 0 2.907360 -1.675035 -0.729526 7 1 0 0.775506 -0.770902 1.555588 8 8 0 0.481100 -2.381614 0.342038 9 1 0 0.978584 -2.743478 -0.415271 10 6 0 -1.308960 -0.119782 -0.180313 11 6 0 -1.854361 0.448010 0.979207 12 6 0 -3.224023 0.378311 1.220792 13 6 0 -4.068197 -0.257064 0.305816 14 6 0 -3.533740 -0.819289 -0.852968 15 6 0 -2.160869 -0.749434 -1.094254 16 1 0 -1.747591 -1.192410 -1.996872 17 1 0 -4.182864 -1.311423 -1.572030 18 1 0 -5.137072 -0.307827 0.494535 19 1 0 -3.635058 0.825443 2.121792 20 1 0 -1.204139 0.967981 1.677404 21 1 0 0.395017 -0.417115 -1.462549 22 35 0 0.928484 1.729996 -0.301748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9242262 0.4082405 0.3248750 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1103.8415862874 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 228 RedAO= T EigKep= 4.69D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/286358/Gau-9488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000218 -0.000204 0.000387 Ang= -0.06 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3145.75661279 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064140 -0.000055763 -0.000120459 2 6 -0.000222494 0.000112797 0.000184689 3 6 -0.000027411 -0.000437022 -0.000801216 4 8 0.000036970 0.000086786 0.000329236 5 1 0.000063863 0.000031594 0.000026835 6 8 0.000003161 0.000289149 0.000140207 7 1 0.000056146 -0.000012166 0.000029041 8 8 0.000291907 -0.000289817 0.000166133 9 1 -0.000310461 0.000265318 0.000110706 10 6 -0.000081208 -0.000114123 -0.000099397 11 6 0.000083090 0.000043756 -0.000026350 12 6 -0.000005921 0.000023569 0.000018000 13 6 0.000000056 -0.000004254 -0.000022344 14 6 -0.000030916 -0.000003257 -0.000003829 15 6 0.000059008 0.000067966 0.000064467 16 1 0.000007506 -0.000026269 -0.000019151 17 1 0.000001027 0.000005479 -0.000010050 18 1 0.000000815 0.000008857 -0.000002461 19 1 0.000000949 0.000001874 -0.000009903 20 1 -0.000015589 -0.000009313 -0.000001395 21 1 -0.000057510 -0.000090114 -0.000067283 22 35 0.000082869 0.000104952 0.000114525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801216 RMS 0.000158616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410082 RMS 0.000113081 Search for a local minimum. Step number 8 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.69D-05 DEPred=-2.42D-05 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 9.14D-02 DXNew= 1.4270D+00 2.7416D-01 Trust test= 6.98D-01 RLast= 9.14D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00333 0.00450 0.00667 0.00979 0.01511 Eigenvalues --- 0.02058 0.02098 0.02111 0.02129 0.02136 Eigenvalues --- 0.02145 0.02148 0.02155 0.02331 0.04290 Eigenvalues --- 0.04707 0.05373 0.05502 0.06071 0.08058 Eigenvalues --- 0.10611 0.13048 0.15786 0.15884 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16011 0.17158 Eigenvalues --- 0.18776 0.21285 0.22000 0.22001 0.23471 Eigenvalues --- 0.24129 0.24920 0.25251 0.26490 0.28885 Eigenvalues --- 0.31458 0.32117 0.34024 0.34888 0.35171 Eigenvalues --- 0.35215 0.35218 0.35221 0.35271 0.41623 Eigenvalues --- 0.41829 0.43544 0.45389 0.45698 0.46272 Eigenvalues --- 0.46561 0.52124 0.52913 0.55300 1.00675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.25152557D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71394 0.24753 0.03553 0.00209 0.00091 Iteration 1 RMS(Cart)= 0.00660532 RMS(Int)= 0.00003257 Iteration 2 RMS(Cart)= 0.00004730 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92645 0.00017 0.00023 -0.00019 0.00004 2.92649 R2 2.84277 0.00003 -0.00034 0.00059 0.00025 2.84302 R3 2.06168 0.00005 -0.00002 0.00008 0.00006 2.06174 R4 3.78834 0.00009 0.00121 -0.00143 -0.00022 3.78812 R5 2.88800 -0.00005 0.00016 -0.00030 -0.00014 2.88786 R6 2.06379 -0.00003 0.00005 -0.00010 -0.00005 2.06374 R7 2.67097 0.00011 0.00032 0.00001 0.00032 2.67129 R8 2.53095 0.00026 0.00029 0.00014 0.00043 2.53138 R9 2.29586 -0.00022 -0.00012 -0.00007 -0.00019 2.29566 R10 1.84646 0.00007 -0.00007 0.00025 0.00018 1.84664 R11 1.84377 -0.00040 -0.00004 -0.00062 -0.00066 1.84311 R12 2.64854 -0.00001 -0.00005 0.00007 0.00002 2.64856 R13 2.64393 -0.00006 0.00013 -0.00027 -0.00014 2.64379 R14 2.63154 0.00001 0.00006 -0.00007 -0.00001 2.63153 R15 2.05332 -0.00001 -0.00004 0.00002 -0.00002 2.05330 R16 2.64123 0.00002 -0.00005 0.00010 0.00005 2.64128 R17 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R18 2.63515 0.00000 0.00005 -0.00006 -0.00001 2.63514 R19 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R20 2.63742 0.00003 -0.00003 0.00009 0.00006 2.63748 R21 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R22 2.05429 0.00003 -0.00002 0.00007 0.00005 2.05434 A1 1.97419 0.00033 0.00059 0.00023 0.00083 1.97501 A2 1.88966 0.00001 0.00031 -0.00021 0.00011 1.88977 A3 1.90638 -0.00035 -0.00040 -0.00145 -0.00185 1.90454 A4 1.93943 -0.00017 0.00032 -0.00077 -0.00045 1.93898 A5 1.93718 0.00007 -0.00044 0.00111 0.00067 1.93785 A6 1.80921 0.00009 -0.00047 0.00109 0.00062 1.80983 A7 1.94327 -0.00041 -0.00012 -0.00139 -0.00151 1.94176 A8 1.92012 0.00009 0.00026 -0.00003 0.00024 1.92035 A9 1.89831 0.00035 -0.00017 0.00156 0.00139 1.89970 A10 1.92912 0.00010 -0.00089 0.00066 -0.00023 1.92889 A11 1.88343 0.00001 0.00077 -0.00111 -0.00034 1.88309 A12 1.88813 -0.00014 0.00017 0.00036 0.00053 1.88866 A13 1.99530 0.00001 -0.00074 0.00093 0.00019 1.99549 A14 2.12062 0.00026 0.00095 -0.00035 0.00060 2.12122 A15 2.16703 -0.00028 -0.00025 -0.00066 -0.00091 2.16612 A16 1.86590 0.00007 -0.00032 0.00103 0.00071 1.86661 A17 1.84708 0.00006 0.00020 0.00065 0.00085 1.84793 A18 2.12310 -0.00004 0.00034 -0.00049 -0.00015 2.12295 A19 2.08103 0.00000 -0.00033 0.00040 0.00008 2.08110 A20 2.07807 0.00004 -0.00001 0.00011 0.00010 2.07818 A21 2.10133 -0.00001 -0.00001 -0.00003 -0.00004 2.10129 A22 2.08588 0.00002 0.00000 0.00009 0.00009 2.08596 A23 2.09562 -0.00001 0.00002 -0.00007 -0.00005 2.09557 A24 2.09814 -0.00001 0.00003 -0.00006 -0.00003 2.09811 A25 2.08900 0.00001 -0.00005 0.00010 0.00006 2.08906 A26 2.09603 0.00000 0.00001 -0.00004 -0.00003 2.09600 A27 2.08955 0.00000 -0.00001 0.00003 0.00002 2.08956 A28 2.09633 0.00000 0.00003 -0.00006 -0.00003 2.09630 A29 2.09730 0.00000 -0.00002 0.00003 0.00001 2.09731 A30 2.09497 0.00000 0.00001 0.00000 0.00001 2.09498 A31 2.09853 0.00000 -0.00003 0.00004 0.00002 2.09855 A32 2.08969 0.00000 0.00002 -0.00004 -0.00003 2.08966 A33 2.10429 -0.00002 -0.00001 -0.00005 -0.00006 2.10423 A34 2.08781 0.00003 0.00002 0.00006 0.00008 2.08789 A35 2.09107 -0.00001 -0.00001 -0.00001 -0.00002 2.09105 D1 3.12394 0.00004 0.00651 -0.00061 0.00590 3.12984 D2 -1.01438 -0.00005 0.00547 -0.00074 0.00473 -1.00965 D3 1.05080 0.00005 0.00574 0.00061 0.00635 1.05714 D4 0.96661 0.00003 0.00547 0.00036 0.00583 0.97244 D5 3.11146 -0.00006 0.00443 0.00023 0.00466 3.11613 D6 -1.10654 0.00004 0.00470 0.00158 0.00628 -1.10026 D7 -0.99240 0.00009 0.00606 -0.00009 0.00597 -0.98643 D8 1.15246 0.00000 0.00502 -0.00022 0.00480 1.15726 D9 -3.06555 0.00010 0.00529 0.00113 0.00642 -3.05913 D10 1.21342 -0.00008 0.00093 -0.00039 0.00054 1.21396 D11 -1.88003 -0.00011 0.00089 -0.00108 -0.00018 -1.88021 D12 -2.94006 0.00004 0.00201 -0.00106 0.00095 -2.93911 D13 0.24968 0.00002 0.00197 -0.00175 0.00022 0.24990 D14 -0.93649 0.00009 0.00136 0.00049 0.00185 -0.93464 D15 2.25325 0.00007 0.00132 -0.00019 0.00112 2.25437 D16 1.80123 0.00006 0.00268 0.01294 0.01561 1.81684 D17 -1.36281 -0.00010 0.00125 0.00930 0.01055 -1.35226 D18 -0.33846 0.00016 0.00305 0.01347 0.01652 -0.32194 D19 2.78069 0.00000 0.00162 0.00984 0.01146 2.79215 D20 -2.39993 0.00026 0.00289 0.01333 0.01621 -2.38371 D21 0.71923 0.00010 0.00146 0.00970 0.01115 0.73038 D22 1.47824 -0.00011 0.01006 -0.00934 0.00072 1.47896 D23 -0.63211 0.00017 0.00985 -0.00792 0.00193 -0.63017 D24 -2.71970 0.00013 0.01038 -0.00828 0.00210 -2.71760 D25 -3.11804 -0.00007 -0.00007 -0.00292 -0.00299 -3.12103 D26 0.04668 0.00009 0.00138 0.00081 0.00220 0.04887 D27 -3.08664 -0.00002 -0.00015 -0.00030 -0.00045 -3.08709 D28 0.08387 -0.00002 -0.00025 -0.00028 -0.00053 0.08334 D29 0.00689 0.00001 -0.00012 0.00040 0.00028 0.00717 D30 -3.10579 0.00000 -0.00022 0.00041 0.00019 -3.10559 D31 3.08815 0.00002 0.00022 0.00031 0.00054 3.08869 D32 -0.04746 0.00001 0.00015 0.00006 0.00021 -0.04725 D33 -0.00655 0.00000 0.00017 -0.00034 -0.00016 -0.00671 D34 3.14102 -0.00001 0.00010 -0.00059 -0.00049 3.14053 D35 -0.00246 -0.00001 -0.00004 -0.00022 -0.00026 -0.00272 D36 -3.13791 0.00000 0.00006 -0.00011 -0.00005 -3.13796 D37 3.11005 0.00000 0.00006 -0.00023 -0.00017 3.10988 D38 -0.02539 0.00000 0.00015 -0.00012 0.00003 -0.02536 D39 -0.00240 0.00001 0.00014 -0.00002 0.00012 -0.00228 D40 -3.13834 0.00001 0.00022 -0.00011 0.00011 -3.13824 D41 3.13302 0.00000 0.00005 -0.00013 -0.00009 3.13294 D42 -0.00292 0.00000 0.00013 -0.00023 -0.00010 -0.00303 D43 0.00274 0.00000 -0.00009 0.00008 -0.00001 0.00273 D44 -3.13694 0.00001 0.00002 0.00020 0.00022 -3.13672 D45 3.13869 0.00000 -0.00017 0.00017 0.00001 3.13869 D46 -0.00100 0.00001 -0.00006 0.00030 0.00024 -0.00076 D47 0.00177 0.00000 -0.00007 0.00010 0.00003 0.00180 D48 3.13737 0.00001 0.00001 0.00035 0.00036 3.13773 D49 3.14147 -0.00001 -0.00018 -0.00002 -0.00020 3.14127 D50 -0.00612 0.00000 -0.00010 0.00023 0.00013 -0.00599 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.027605 0.001800 NO RMS Displacement 0.006593 0.001200 NO Predicted change in Energy=-6.863626D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007942 -0.091088 0.084106 2 6 0 -0.026193 -0.078518 1.632580 3 6 0 1.384896 0.062243 2.202119 4 8 0 1.670877 1.283344 2.672782 5 1 0 2.595031 1.257413 2.989297 6 8 0 2.151679 -0.879235 2.239936 7 1 0 -0.666607 0.729538 1.992530 8 8 0 -0.560104 -1.303792 2.092880 9 1 0 0.187189 -1.930269 2.111546 10 6 0 -1.376110 -0.244399 -0.522541 11 6 0 -2.332086 0.777812 -0.447996 12 6 0 -3.611946 0.584376 -0.961531 13 6 0 -3.953425 -0.631893 -1.559577 14 6 0 -3.005845 -1.651538 -1.642794 15 6 0 -1.723447 -1.457168 -1.127390 16 1 0 -0.988680 -2.255842 -1.191006 17 1 0 -3.260917 -2.598768 -2.110022 18 1 0 -4.951629 -0.779903 -1.962527 19 1 0 -4.343144 1.385828 -0.900687 20 1 0 -2.060025 1.734301 -0.010131 21 1 0 0.658754 -0.890077 -0.243726 22 35 0 0.888810 1.575950 -0.575583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548633 0.000000 3 C 2.539584 1.528188 0.000000 4 O 3.377683 2.411791 1.339551 0.000000 5 H 4.127234 3.239786 1.874169 0.977197 0.000000 6 O 3.151626 2.398574 1.214812 2.257272 2.307243 7 H 2.179300 1.092084 2.167457 2.496653 3.451156 8 O 2.410541 1.413588 2.379287 3.465088 4.161515 9 H 2.744299 1.924557 2.326545 3.583801 4.090168 10 C 1.504462 2.548400 3.891138 4.672068 5.509847 11 C 2.537669 3.221683 4.620725 5.100836 6.026731 12 C 3.812932 4.475094 5.937148 6.450195 7.388409 13 C 4.308248 5.091095 6.567332 7.294777 8.194145 14 C 3.795340 4.699020 6.082681 7.007814 7.828670 15 C 2.505365 3.521191 4.801670 5.785599 6.554794 16 H 2.697019 3.693204 4.745595 5.876048 6.531530 17 H 4.656662 5.551772 6.874527 7.891046 8.669793 18 H 5.394739 6.138131 7.629222 8.342701 9.253285 19 H 4.684557 5.215153 6.647535 6.996330 7.955297 20 H 2.748085 3.181397 4.422364 4.617469 5.558196 21 H 1.091028 2.155993 2.723298 3.775470 4.337432 22 Br 2.004587 2.906971 3.202036 3.353971 3.964975 6 7 8 9 10 6 O 0.000000 7 H 3.254550 0.000000 8 O 2.748753 2.038588 0.000000 9 H 2.231676 2.796016 0.975330 0.000000 10 C 4.525438 2.788823 2.937449 3.496352 0.000000 11 C 5.484062 2.955050 3.732163 4.497966 1.401557 12 C 6.753586 4.174036 4.712573 5.495513 2.424571 13 C 7.195122 5.027339 5.030558 5.683978 2.805022 14 C 6.501700 4.935295 4.478597 4.936418 2.427147 15 C 5.166188 3.953795 3.427394 3.790127 1.399033 16 H 4.850594 4.376199 3.445864 3.520726 2.154727 17 H 7.153679 5.885490 5.160983 5.491626 3.408173 18 H 8.253941 6.023479 6.000523 6.657992 3.891614 19 H 7.561531 4.724230 5.523304 6.371339 3.406454 20 H 5.443512 2.638525 3.987785 4.793804 2.155356 21 H 2.897847 3.062772 2.667677 2.617571 2.152977 22 Br 3.943338 3.119445 4.184848 4.472863 2.906260 11 12 13 14 15 11 C 0.000000 12 C 1.392544 0.000000 13 C 2.419013 1.397704 0.000000 14 C 2.789844 2.414702 1.394456 0.000000 15 C 2.413949 2.786008 2.416747 1.395695 0.000000 16 H 3.399979 3.873115 3.400407 2.153660 1.087110 17 H 3.876383 3.402155 2.156653 1.086558 2.152354 18 H 3.403275 2.158240 1.086593 2.155933 3.402542 19 H 2.149179 1.086590 2.158058 3.400688 3.872574 20 H 1.086561 2.153125 3.403619 3.876089 3.398092 21 H 3.430555 4.574728 4.803158 3.995810 2.603332 22 Br 3.320764 4.624822 5.412029 5.169521 4.040815 16 17 18 19 20 16 H 0.000000 17 H 2.474924 0.000000 18 H 4.298674 2.487675 0.000000 19 H 4.959685 4.302407 2.487599 0.000000 20 H 4.296916 4.962577 4.300517 2.475309 0.000000 21 H 2.340233 4.665459 5.868800 5.534468 3.785986 22 Br 4.311188 6.083009 6.448595 5.245492 3.006732 21 22 21 H 0.000000 22 Br 2.498869 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171580 -0.124094 -0.437022 2 6 0 0.952583 -1.062379 0.515827 3 6 0 2.449076 -1.045042 0.206685 4 8 0 3.184028 -0.338452 1.075576 5 1 0 4.110443 -0.383737 0.767972 6 8 0 2.909977 -1.655010 -0.737390 7 1 0 0.772846 -0.775031 1.553985 8 8 0 0.487388 -2.385151 0.336666 9 1 0 0.988173 -2.744026 -0.419437 10 6 0 -1.310812 -0.120678 -0.180293 11 6 0 -1.854791 0.448655 0.979150 12 6 0 -3.224320 0.380354 1.221846 13 6 0 -4.069762 -0.254874 0.307904 14 6 0 -3.536682 -0.818462 -0.850846 15 6 0 -2.163886 -0.750121 -1.093179 16 1 0 -1.751741 -1.193882 -1.995964 17 1 0 -4.186811 -1.310307 -1.569199 18 1 0 -5.138547 -0.304459 0.497440 19 1 0 -3.634332 0.828598 2.122761 20 1 0 -1.203624 0.968639 1.676440 21 1 0 0.391563 -0.419271 -1.464066 22 35 0 0.929227 1.726921 -0.302548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9260052 0.4077361 0.3250172 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1103.9009465068 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 228 RedAO= T EigKep= 4.68D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/286358/Gau-9488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000455 -0.000035 -0.000098 Ang= -0.05 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3145.75662078 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155161 -0.000237743 -0.000031599 2 6 0.000066506 0.000156618 -0.000003071 3 6 0.000118162 -0.000313261 -0.000187296 4 8 -0.000035286 0.000208014 0.000108922 5 1 -0.000046910 -0.000070678 -0.000038258 6 8 0.000020407 0.000072169 0.000028057 7 1 -0.000002926 -0.000075739 0.000036573 8 8 -0.000033278 -0.000038935 0.000143294 9 1 -0.000096620 0.000110549 -0.000032744 10 6 0.000060610 0.000016907 -0.000042961 11 6 0.000023121 0.000025795 -0.000009604 12 6 -0.000006105 0.000013699 0.000001740 13 6 -0.000000063 -0.000003033 -0.000008240 14 6 -0.000023190 -0.000004185 -0.000000084 15 6 0.000050194 0.000004183 0.000031703 16 1 -0.000008066 -0.000010019 -0.000003567 17 1 -0.000002535 0.000004892 -0.000003699 18 1 0.000002146 0.000007120 -0.000005795 19 1 0.000002923 0.000003274 -0.000007768 20 1 -0.000004502 -0.000009038 0.000003458 21 1 0.000010524 -0.000006855 -0.000016220 22 35 0.000060048 0.000146267 0.000037159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313261 RMS 0.000079854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202493 RMS 0.000056716 Search for a local minimum. Step number 9 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -7.99D-06 DEPred=-6.86D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 1.4270D+00 1.1551D-01 Trust test= 1.16D+00 RLast= 3.85D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00313 0.00398 0.00648 0.01006 0.01515 Eigenvalues --- 0.02059 0.02098 0.02112 0.02129 0.02136 Eigenvalues --- 0.02144 0.02147 0.02156 0.02339 0.04209 Eigenvalues --- 0.04825 0.05324 0.05482 0.06168 0.08011 Eigenvalues --- 0.10622 0.13661 0.15807 0.15987 0.15992 Eigenvalues --- 0.16000 0.16000 0.16005 0.16390 0.17260 Eigenvalues --- 0.18631 0.20286 0.22000 0.22000 0.22495 Eigenvalues --- 0.23482 0.24528 0.25012 0.27131 0.28907 Eigenvalues --- 0.31673 0.31961 0.34027 0.34871 0.35170 Eigenvalues --- 0.35215 0.35218 0.35221 0.35270 0.41627 Eigenvalues --- 0.41829 0.43542 0.45388 0.45705 0.46266 Eigenvalues --- 0.46568 0.52072 0.52467 0.55110 1.00590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.98361494D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26174 -0.22558 -0.05223 0.01576 0.00031 Iteration 1 RMS(Cart)= 0.00491815 RMS(Int)= 0.00001140 Iteration 2 RMS(Cart)= 0.00001637 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92649 0.00004 0.00004 -0.00019 -0.00015 2.92634 R2 2.84302 -0.00007 0.00007 -0.00008 -0.00001 2.84301 R3 2.06174 0.00001 0.00001 0.00008 0.00009 2.06183 R4 3.78812 0.00014 0.00000 0.00033 0.00033 3.78845 R5 2.88786 0.00001 -0.00007 -0.00002 -0.00008 2.88777 R6 2.06374 -0.00004 -0.00002 -0.00018 -0.00020 2.06354 R7 2.67129 0.00002 0.00004 0.00018 0.00022 2.67152 R8 2.53138 0.00014 0.00011 0.00029 0.00040 2.53179 R9 2.29566 -0.00004 -0.00005 -0.00001 -0.00006 2.29560 R10 1.84664 -0.00006 0.00006 -0.00011 -0.00005 1.84658 R11 1.84311 -0.00014 -0.00018 -0.00045 -0.00064 1.84247 R12 2.64856 0.00001 0.00001 0.00002 0.00003 2.64859 R13 2.64379 -0.00001 -0.00004 -0.00012 -0.00016 2.64363 R14 2.63153 0.00001 -0.00001 0.00001 0.00000 2.63153 R15 2.05330 -0.00001 0.00000 -0.00002 -0.00003 2.05328 R16 2.64128 0.00001 0.00002 0.00005 0.00006 2.64134 R17 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R18 2.63514 0.00000 0.00000 -0.00003 -0.00003 2.63511 R19 2.05336 0.00000 0.00000 0.00000 0.00000 2.05337 R20 2.63748 0.00002 0.00002 0.00006 0.00008 2.63756 R21 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R22 2.05434 0.00000 0.00002 0.00002 0.00004 2.05438 A1 1.97501 0.00020 0.00020 0.00101 0.00121 1.97623 A2 1.88977 -0.00002 -0.00006 0.00031 0.00025 1.89002 A3 1.90454 -0.00020 -0.00036 -0.00233 -0.00269 1.90185 A4 1.93898 -0.00008 -0.00019 -0.00005 -0.00024 1.93874 A5 1.93785 0.00002 0.00018 0.00047 0.00066 1.93851 A6 1.80983 0.00006 0.00021 0.00050 0.00071 1.81054 A7 1.94176 -0.00018 -0.00030 -0.00141 -0.00171 1.94005 A8 1.92035 0.00007 0.00008 0.00047 0.00055 1.92090 A9 1.89970 0.00012 0.00031 0.00123 0.00154 1.90125 A10 1.92889 0.00005 -0.00001 0.00032 0.00031 1.92920 A11 1.88309 0.00006 -0.00025 0.00077 0.00051 1.88360 A12 1.88866 -0.00011 0.00018 -0.00136 -0.00118 1.88748 A13 1.99549 -0.00015 0.00015 -0.00069 -0.00054 1.99496 A14 2.12122 0.00016 0.00008 0.00064 0.00073 2.12194 A15 2.16612 -0.00001 -0.00027 0.00005 -0.00022 2.16590 A16 1.86661 -0.00013 0.00027 -0.00098 -0.00071 1.86590 A17 1.84793 -0.00007 0.00009 0.00021 0.00030 1.84823 A18 2.12295 0.00003 -0.00005 0.00004 -0.00002 2.12293 A19 2.08110 -0.00005 0.00003 -0.00012 -0.00009 2.08101 A20 2.07818 0.00002 0.00003 0.00009 0.00012 2.07830 A21 2.10129 -0.00001 -0.00001 -0.00005 -0.00006 2.10124 A22 2.08596 0.00001 0.00003 0.00006 0.00009 2.08605 A23 2.09557 0.00000 -0.00002 -0.00001 -0.00002 2.09554 A24 2.09811 0.00000 -0.00001 -0.00002 -0.00003 2.09808 A25 2.08906 0.00001 0.00002 0.00007 0.00008 2.08914 A26 2.09600 0.00000 -0.00001 -0.00005 -0.00005 2.09595 A27 2.08956 0.00000 0.00001 0.00002 0.00003 2.08959 A28 2.09630 0.00000 -0.00001 -0.00001 -0.00002 2.09627 A29 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A30 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A31 2.09855 0.00000 0.00001 0.00001 0.00001 2.09856 A32 2.08966 0.00000 -0.00001 -0.00001 -0.00002 2.08965 A33 2.10423 -0.00001 -0.00002 -0.00004 -0.00006 2.10417 A34 2.08789 0.00002 0.00002 0.00011 0.00013 2.08802 A35 2.09105 -0.00001 0.00000 -0.00007 -0.00007 2.09098 D1 3.12984 0.00001 -0.00001 -0.00508 -0.00509 3.12475 D2 -1.00965 -0.00001 -0.00017 -0.00532 -0.00549 -1.01514 D3 1.05714 -0.00003 0.00028 -0.00595 -0.00567 1.05148 D4 0.97244 -0.00002 0.00014 -0.00593 -0.00579 0.96665 D5 3.11613 -0.00003 -0.00002 -0.00616 -0.00618 3.10994 D6 -1.10026 -0.00006 0.00044 -0.00680 -0.00637 -1.10663 D7 -0.98643 0.00002 0.00010 -0.00551 -0.00540 -0.99184 D8 1.15726 0.00001 -0.00005 -0.00574 -0.00580 1.15146 D9 -3.05913 -0.00002 0.00040 -0.00638 -0.00598 -3.06511 D10 1.21396 -0.00005 0.00027 -0.00050 -0.00023 1.21373 D11 -1.88021 -0.00005 0.00011 -0.00058 -0.00047 -1.88069 D12 -2.93911 0.00001 0.00020 0.00059 0.00079 -2.93832 D13 0.24990 0.00002 0.00004 0.00051 0.00055 0.25045 D14 -0.93464 0.00005 0.00045 0.00146 0.00191 -0.93273 D15 2.25437 0.00005 0.00029 0.00138 0.00167 2.25603 D16 1.81684 0.00000 0.00418 0.00496 0.00914 1.82598 D17 -1.35226 -0.00002 0.00272 0.00531 0.00803 -1.34422 D18 -0.32194 0.00001 0.00429 0.00512 0.00941 -0.31253 D19 2.79215 -0.00002 0.00283 0.00547 0.00830 2.80045 D20 -2.38371 0.00008 0.00423 0.00612 0.01035 -2.37336 D21 0.73038 0.00006 0.00276 0.00647 0.00924 0.73962 D22 1.47896 -0.00008 -0.00063 -0.00443 -0.00506 1.47390 D23 -0.63017 0.00003 -0.00030 -0.00389 -0.00419 -0.63437 D24 -2.71760 0.00001 -0.00025 -0.00395 -0.00420 -2.72180 D25 -3.12103 -0.00001 -0.00078 -0.00030 -0.00108 -3.12211 D26 0.04887 0.00001 0.00072 -0.00067 0.00005 0.04892 D27 -3.08709 0.00000 -0.00011 -0.00007 -0.00018 -3.08727 D28 0.08334 0.00000 -0.00012 -0.00030 -0.00042 0.08293 D29 0.00717 0.00000 0.00005 0.00001 0.00006 0.00722 D30 -3.10559 -0.00001 0.00004 -0.00022 -0.00018 -3.10577 D31 3.08869 0.00000 0.00012 0.00004 0.00017 3.08886 D32 -0.04725 0.00000 0.00006 -0.00003 0.00003 -0.04722 D33 -0.00671 0.00000 -0.00003 -0.00004 -0.00006 -0.00678 D34 3.14053 0.00000 -0.00009 -0.00011 -0.00021 3.14033 D35 -0.00272 0.00000 -0.00005 -0.00002 -0.00007 -0.00280 D36 -3.13796 0.00000 0.00000 -0.00001 -0.00001 -3.13797 D37 3.10988 0.00000 -0.00005 0.00021 0.00016 3.11004 D38 -0.02536 0.00000 0.00001 0.00022 0.00023 -0.02513 D39 -0.00228 0.00000 0.00004 0.00006 0.00010 -0.00217 D40 -3.13824 0.00000 0.00002 0.00003 0.00005 -3.13819 D41 3.13294 0.00000 -0.00001 0.00005 0.00004 3.13297 D42 -0.00303 0.00000 -0.00004 0.00002 -0.00002 -0.00304 D43 0.00273 0.00000 -0.00002 -0.00009 -0.00011 0.00262 D44 -3.13672 0.00000 0.00004 0.00007 0.00012 -3.13661 D45 3.13869 0.00000 0.00000 -0.00006 -0.00006 3.13864 D46 -0.00076 0.00000 0.00007 0.00010 0.00017 -0.00059 D47 0.00180 0.00000 0.00002 0.00008 0.00009 0.00189 D48 3.13773 0.00000 0.00008 0.00015 0.00023 3.13797 D49 3.14127 0.00000 -0.00005 -0.00008 -0.00013 3.14114 D50 -0.00599 0.00000 0.00002 -0.00001 0.00001 -0.00598 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.021066 0.001800 NO RMS Displacement 0.004923 0.001200 NO Predicted change in Energy=-2.226423D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008897 -0.088863 0.084785 2 6 0 -0.025869 -0.074785 1.633182 3 6 0 1.387188 0.060510 2.199035 4 8 0 1.675237 1.278275 2.677623 5 1 0 2.600078 1.248739 2.991725 6 8 0 2.153430 -0.881656 2.228788 7 1 0 -0.662028 0.736357 1.993415 8 8 0 -0.565155 -1.296458 2.097129 9 1 0 0.177684 -1.927795 2.111849 10 6 0 -1.376710 -0.243808 -0.522237 11 6 0 -2.333635 0.777608 -0.448669 12 6 0 -3.613062 0.582703 -0.962733 13 6 0 -3.953051 -0.634215 -1.560386 14 6 0 -3.004493 -1.653013 -1.642559 15 6 0 -1.722492 -1.457158 -1.126620 16 1 0 -0.986921 -2.255166 -1.189654 17 1 0 -3.258377 -2.600673 -2.109563 18 1 0 -4.950901 -0.783363 -1.963791 19 1 0 -4.345103 1.383447 -0.902711 20 1 0 -2.062781 1.734509 -0.010989 21 1 0 0.658701 -0.887148 -0.243087 22 35 0 0.886292 1.580266 -0.572269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548554 0.000000 3 C 2.537995 1.528144 0.000000 4 O 3.380560 2.411512 1.339765 0.000000 5 H 4.128708 3.239283 1.873859 0.977171 0.000000 6 O 3.146574 2.398986 1.214780 2.257305 2.306545 7 H 2.179549 1.091978 2.167565 2.494920 3.449710 8 O 2.411894 1.413705 2.379788 3.462020 4.158970 9 H 2.743259 1.924631 2.328918 3.583526 4.090544 10 C 1.504458 2.549347 3.890638 4.676561 5.512755 11 C 2.537667 3.222804 4.622672 5.108369 6.033225 12 C 3.812913 4.476497 5.939021 6.457719 7.394894 13 C 4.308172 5.092602 6.567651 7.300409 8.198215 14 C 3.795244 4.700371 6.081190 7.011155 7.829940 15 C 2.505222 3.522214 4.799313 5.787868 6.554941 16 H 2.696960 3.694061 4.741515 5.876064 6.529000 17 H 4.656552 5.553140 6.872205 7.893285 8.669638 18 H 5.394664 6.139727 7.629720 8.348580 9.257639 19 H 4.684605 5.216605 6.650575 7.005309 7.963687 20 H 2.748145 3.182115 4.425920 4.627048 5.567273 21 H 1.091076 2.156144 2.718954 3.775308 4.335316 22 Br 2.004764 2.904349 3.200106 3.357891 3.968504 6 7 8 9 10 6 O 0.000000 7 H 3.255791 0.000000 8 O 2.753199 2.037763 0.000000 9 H 2.238673 2.795863 0.974994 0.000000 10 C 4.520717 2.792847 2.937307 3.491470 0.000000 11 C 5.482307 2.959687 3.729659 4.492459 1.401574 12 C 6.751489 4.179835 4.709962 5.488662 2.424548 13 C 7.190840 5.033766 5.029296 5.676410 2.804943 14 C 6.495113 4.941309 4.479147 4.929232 2.427068 15 C 5.158754 3.958624 3.428965 3.784157 1.398950 16 H 4.840876 4.380261 3.449629 3.516162 2.154748 17 H 7.145906 5.891624 5.162429 5.484487 3.408092 18 H 8.249783 6.030212 5.999092 6.650034 3.891535 19 H 7.560946 4.729831 5.519867 6.364549 3.406475 20 H 5.444021 2.641222 3.984195 4.789426 2.155413 21 H 2.888670 3.063011 2.672446 2.619170 2.152837 22 Br 3.938607 3.113232 4.184247 4.473602 2.907048 11 12 13 14 15 11 C 0.000000 12 C 1.392546 0.000000 13 C 2.419022 1.397738 0.000000 14 C 2.789864 2.414735 1.394440 0.000000 15 C 2.413978 2.786063 2.416771 1.395736 0.000000 16 H 3.400061 3.873191 3.400419 2.153673 1.087131 17 H 3.876404 3.402192 2.156647 1.086559 2.152382 18 H 3.403279 2.158255 1.086594 2.155919 3.402570 19 H 2.149232 1.086589 2.158055 3.400691 3.872629 20 H 1.086547 2.153101 3.403616 3.876099 3.398112 21 H 3.430416 4.574529 4.802865 3.995505 2.603002 22 Br 3.320763 4.625126 5.412905 5.170863 4.042153 16 17 18 19 20 16 H 0.000000 17 H 2.474898 0.000000 18 H 4.298678 2.487671 0.000000 19 H 4.959760 4.302404 2.487558 0.000000 20 H 4.297002 4.962587 4.300506 2.475359 0.000000 21 H 2.339986 4.665126 5.868495 5.534325 3.785951 22 Br 4.312845 6.084555 6.449489 5.245515 3.005971 21 22 21 H 0.000000 22 Br 2.499658 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171418 -0.124088 -0.436014 2 6 0 0.953455 -1.059775 0.518412 3 6 0 2.448533 -1.045160 0.202575 4 8 0 3.188937 -0.344560 1.072018 5 1 0 4.113885 -0.391897 0.760423 6 8 0 2.904373 -1.652500 -0.745601 7 1 0 0.778262 -0.767763 1.555935 8 8 0 0.485840 -2.383042 0.348524 9 1 0 0.979661 -2.745450 -0.410037 10 6 0 -1.311189 -0.120625 -0.180557 11 6 0 -1.856289 0.450544 0.977477 12 6 0 -3.226045 0.382455 1.218968 13 6 0 -4.070522 -0.254311 0.305153 14 6 0 -3.536250 -0.819725 -0.852138 15 6 0 -2.163192 -0.751581 -1.093272 16 1 0 -1.750202 -1.196611 -1.995072 17 1 0 -4.185632 -1.312668 -1.570415 18 1 0 -5.139490 -0.303695 0.493716 19 1 0 -3.637063 0.832069 2.118739 20 1 0 -1.205860 0.971552 1.674669 21 1 0 0.392068 -0.420219 -1.462691 22 35 0 0.930333 1.726546 -0.300812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9265395 0.4076297 0.3250009 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1103.9034608838 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 228 RedAO= T EigKep= 4.68D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/286358/Gau-9488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000082 -0.000048 0.000190 Ang= 0.02 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3145.75662384 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192144 -0.000246034 0.000032084 2 6 -0.000029086 0.000108211 -0.000054059 3 6 0.000069581 -0.000166445 0.000012338 4 8 -0.000004341 0.000082688 0.000042979 5 1 -0.000009577 -0.000016982 -0.000006676 6 8 -0.000048546 0.000036907 -0.000000503 7 1 -0.000005877 -0.000005479 -0.000000585 8 8 -0.000054481 0.000073739 0.000097346 9 1 0.000076131 -0.000101403 -0.000046037 10 6 0.000128007 0.000163394 0.000041099 11 6 -0.000019693 0.000001678 -0.000008342 12 6 0.000001409 -0.000009575 -0.000009332 13 6 -0.000003173 0.000012901 0.000007215 14 6 0.000001169 -0.000007518 -0.000002743 15 6 0.000002308 -0.000044269 -0.000007933 16 1 -0.000007209 -0.000001440 -0.000005872 17 1 -0.000004897 0.000004135 0.000000538 18 1 0.000003582 0.000006467 -0.000007839 19 1 0.000006822 0.000006093 -0.000003517 20 1 0.000007372 -0.000008459 -0.000000976 21 1 0.000032337 0.000035142 -0.000026311 22 35 0.000050304 0.000076248 -0.000052875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246034 RMS 0.000062519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125837 RMS 0.000028211 Search for a local minimum. Step number 10 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -3.06D-06 DEPred=-2.23D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 1.4270D+00 8.9326D-02 Trust test= 1.37D+00 RLast= 2.98D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00209 0.00404 0.00656 0.00998 0.01518 Eigenvalues --- 0.02060 0.02097 0.02112 0.02129 0.02136 Eigenvalues --- 0.02145 0.02148 0.02156 0.02341 0.04134 Eigenvalues --- 0.04861 0.05447 0.05687 0.06408 0.07950 Eigenvalues --- 0.10632 0.13428 0.15810 0.15983 0.15994 Eigenvalues --- 0.16000 0.16000 0.16013 0.16461 0.17209 Eigenvalues --- 0.18933 0.21641 0.21999 0.22016 0.22128 Eigenvalues --- 0.23480 0.24568 0.25336 0.27285 0.28925 Eigenvalues --- 0.31547 0.32666 0.34028 0.34874 0.35172 Eigenvalues --- 0.35215 0.35218 0.35221 0.35271 0.41701 Eigenvalues --- 0.41838 0.43525 0.45468 0.45716 0.46277 Eigenvalues --- 0.46569 0.52306 0.53869 0.55345 1.00549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.06282089D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12401 0.05620 -0.09719 -0.07527 -0.00775 Iteration 1 RMS(Cart)= 0.00188374 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92634 0.00003 -0.00007 0.00017 0.00009 2.92644 R2 2.84301 -0.00011 0.00014 -0.00044 -0.00030 2.84271 R3 2.06183 0.00000 0.00003 0.00003 0.00005 2.06189 R4 3.78845 0.00011 -0.00031 0.00084 0.00053 3.78899 R5 2.88777 0.00002 -0.00009 0.00015 0.00005 2.88783 R6 2.06354 0.00000 -0.00005 -0.00003 -0.00008 2.06346 R7 2.67152 0.00003 -0.00001 0.00006 0.00006 2.67157 R8 2.53179 0.00008 0.00005 0.00013 0.00018 2.53197 R9 2.29560 -0.00006 -0.00001 -0.00004 -0.00005 2.29555 R10 1.84658 -0.00001 0.00005 -0.00006 -0.00001 1.84657 R11 1.84247 0.00013 -0.00019 0.00027 0.00008 1.84255 R12 2.64859 0.00000 0.00002 0.00000 0.00002 2.64861 R13 2.64363 0.00005 -0.00008 0.00012 0.00004 2.64367 R14 2.63153 0.00000 -0.00002 0.00001 -0.00001 2.63152 R15 2.05328 -0.00001 0.00000 -0.00003 -0.00003 2.05325 R16 2.64134 0.00000 0.00003 -0.00001 0.00002 2.64136 R17 2.05336 0.00000 0.00000 -0.00001 -0.00001 2.05335 R18 2.63511 0.00000 -0.00002 0.00000 -0.00002 2.63509 R19 2.05337 0.00000 0.00000 0.00000 0.00000 2.05336 R20 2.63756 0.00000 0.00003 0.00000 0.00003 2.63759 R21 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R22 2.05438 0.00000 0.00002 0.00000 0.00002 2.05440 A1 1.97623 0.00005 0.00014 0.00042 0.00057 1.97679 A2 1.89002 0.00000 -0.00005 0.00040 0.00035 1.89037 A3 1.90185 0.00001 -0.00055 -0.00023 -0.00079 1.90106 A4 1.93874 0.00000 -0.00021 0.00027 0.00006 1.93880 A5 1.93851 -0.00004 0.00033 -0.00037 -0.00005 1.93846 A6 1.81054 -0.00002 0.00033 -0.00057 -0.00023 1.81030 A7 1.94005 0.00003 -0.00044 -0.00002 -0.00047 1.93958 A8 1.92090 0.00000 0.00005 0.00024 0.00029 1.92119 A9 1.90125 0.00002 0.00047 0.00036 0.00084 1.90208 A10 1.92920 0.00000 0.00024 0.00007 0.00032 1.92952 A11 1.88360 -0.00006 -0.00023 -0.00030 -0.00053 1.88307 A12 1.88748 0.00001 -0.00008 -0.00038 -0.00046 1.88703 A13 1.99496 -0.00003 0.00017 -0.00016 0.00001 1.99497 A14 2.12194 0.00001 -0.00006 0.00002 -0.00004 2.12190 A15 2.16590 0.00002 -0.00013 0.00013 0.00000 2.16591 A16 1.86590 -0.00002 0.00014 -0.00033 -0.00020 1.86570 A17 1.84823 0.00001 0.00012 -0.00004 0.00008 1.84831 A18 2.12293 0.00007 -0.00012 0.00028 0.00016 2.12309 A19 2.08101 -0.00006 0.00009 -0.00026 -0.00017 2.08084 A20 2.07830 -0.00001 0.00004 -0.00003 0.00000 2.07830 A21 2.10124 0.00000 -0.00001 -0.00001 -0.00002 2.10121 A22 2.08605 -0.00001 0.00003 -0.00004 -0.00001 2.08604 A23 2.09554 0.00001 -0.00002 0.00005 0.00004 2.09558 A24 2.09808 0.00001 -0.00002 0.00004 0.00002 2.09810 A25 2.08914 -0.00001 0.00003 -0.00002 0.00001 2.08915 A26 2.09595 0.00000 -0.00002 -0.00001 -0.00003 2.09592 A27 2.08959 0.00000 0.00001 0.00001 0.00001 2.08960 A28 2.09627 0.00000 -0.00002 0.00002 0.00000 2.09627 A29 2.09731 0.00000 0.00001 -0.00002 -0.00001 2.09730 A30 2.09498 0.00000 0.00000 -0.00002 -0.00002 2.09496 A31 2.09856 0.00000 0.00001 0.00000 0.00001 2.09856 A32 2.08965 0.00000 -0.00001 0.00002 0.00001 2.08966 A33 2.10417 0.00000 -0.00002 0.00002 0.00000 2.10417 A34 2.08802 0.00001 0.00003 0.00005 0.00008 2.08810 A35 2.09098 -0.00001 -0.00001 -0.00007 -0.00008 2.09090 D1 3.12475 0.00000 -0.00159 0.00068 -0.00091 3.12384 D2 -1.01514 0.00002 -0.00155 0.00092 -0.00062 -1.01576 D3 1.05148 0.00003 -0.00133 0.00083 -0.00050 1.05097 D4 0.96665 -0.00004 -0.00139 -0.00026 -0.00164 0.96500 D5 3.10994 -0.00002 -0.00135 -0.00001 -0.00136 3.10859 D6 -1.10663 0.00000 -0.00113 -0.00011 -0.00124 -1.10786 D7 -0.99184 -0.00002 -0.00148 0.00032 -0.00116 -0.99299 D8 1.15146 0.00000 -0.00144 0.00057 -0.00087 1.15059 D9 -3.06511 0.00002 -0.00122 0.00047 -0.00075 -3.06586 D10 1.21373 -0.00001 -0.00015 -0.00100 -0.00115 1.21258 D11 -1.88069 -0.00001 -0.00030 -0.00070 -0.00100 -1.88169 D12 -2.93832 0.00002 -0.00026 0.00004 -0.00023 -2.93854 D13 0.25045 0.00003 -0.00041 0.00033 -0.00008 0.25037 D14 -0.93273 -0.00002 0.00022 -0.00072 -0.00050 -0.93323 D15 2.25603 -0.00002 0.00007 -0.00043 -0.00035 2.25568 D16 1.82598 0.00001 0.00325 0.00235 0.00560 1.83159 D17 -1.34422 0.00000 0.00256 0.00225 0.00481 -1.33941 D18 -0.31253 -0.00001 0.00333 0.00201 0.00533 -0.30719 D19 2.80045 -0.00001 0.00264 0.00190 0.00454 2.80499 D20 -2.37336 0.00002 0.00342 0.00260 0.00602 -2.36734 D21 0.73962 0.00001 0.00273 0.00249 0.00523 0.74484 D22 1.47390 -0.00003 -0.00328 -0.00374 -0.00702 1.46688 D23 -0.63437 -0.00005 -0.00289 -0.00375 -0.00663 -0.64100 D24 -2.72180 -0.00002 -0.00300 -0.00346 -0.00646 -2.72825 D25 -3.12211 0.00000 -0.00065 -0.00003 -0.00068 -3.12279 D26 0.04892 0.00001 0.00006 0.00008 0.00014 0.04906 D27 -3.08727 0.00000 -0.00006 0.00020 0.00013 -3.08713 D28 0.08293 0.00000 -0.00008 0.00008 0.00000 0.08293 D29 0.00722 0.00000 0.00009 -0.00010 -0.00002 0.00720 D30 -3.10577 0.00000 0.00007 -0.00022 -0.00015 -3.10592 D31 3.08886 0.00000 0.00006 -0.00022 -0.00016 3.08870 D32 -0.04722 0.00000 0.00001 -0.00032 -0.00032 -0.04754 D33 -0.00678 0.00000 -0.00008 0.00006 -0.00002 -0.00680 D34 3.14033 0.00000 -0.00013 -0.00004 -0.00018 3.14015 D35 -0.00280 0.00000 -0.00004 0.00008 0.00003 -0.00276 D36 -3.13797 0.00000 -0.00002 0.00004 0.00002 -3.13795 D37 3.11004 0.00000 -0.00003 0.00019 0.00016 3.11020 D38 -0.02513 0.00000 -0.00001 0.00016 0.00015 -0.02498 D39 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00218 D40 -3.13819 0.00000 -0.00004 0.00010 0.00007 -3.13812 D41 3.13297 0.00000 -0.00002 0.00003 0.00001 3.13298 D42 -0.00304 0.00000 -0.00006 0.00014 0.00008 -0.00296 D43 0.00262 0.00000 0.00000 -0.00004 -0.00004 0.00259 D44 -3.13661 0.00000 0.00005 0.00001 0.00006 -3.13655 D45 3.13864 0.00000 0.00004 -0.00015 -0.00011 3.13853 D46 -0.00059 0.00000 0.00008 -0.00010 -0.00001 -0.00061 D47 0.00189 0.00000 0.00004 0.00001 0.00005 0.00194 D48 3.13797 0.00000 0.00009 0.00012 0.00021 3.13817 D49 3.14114 0.00000 0.00000 -0.00004 -0.00004 3.14109 D50 -0.00598 0.00000 0.00005 0.00006 0.00011 -0.00586 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.009686 0.001800 NO RMS Displacement 0.001886 0.001200 NO Predicted change in Energy=-6.225461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009261 -0.088907 0.084963 2 6 0 -0.025730 -0.073191 1.633400 3 6 0 1.387976 0.060796 2.198020 4 8 0 1.675806 1.276877 2.681269 5 1 0 2.600872 1.246339 2.994593 6 8 0 2.154594 -0.881147 2.223663 7 1 0 -0.660820 0.738892 1.993271 8 8 0 -0.565897 -1.293529 2.099919 9 1 0 0.174939 -1.927386 2.109135 10 6 0 -1.376849 -0.243836 -0.522177 11 6 0 -2.333963 0.777430 -0.448789 12 6 0 -3.613299 0.582229 -0.962959 13 6 0 -3.953035 -0.634826 -1.560502 14 6 0 -3.004323 -1.653481 -1.642471 15 6 0 -1.722375 -1.457328 -1.126468 16 1 0 -0.986659 -2.255211 -1.189548 17 1 0 -3.257999 -2.601217 -2.109434 18 1 0 -4.950801 -0.784162 -1.964041 19 1 0 -4.345498 1.382837 -0.903111 20 1 0 -2.063341 1.734362 -0.011066 21 1 0 0.658403 -0.887279 -0.242657 22 35 0 0.886395 1.580052 -0.572745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548604 0.000000 3 C 2.537654 1.528173 0.000000 4 O 3.383138 2.411626 1.339862 0.000000 5 H 4.130571 3.239296 1.873808 0.977165 0.000000 6 O 3.143875 2.398962 1.214751 2.257369 2.306446 7 H 2.179775 1.091937 2.167786 2.494512 3.449461 8 O 2.412676 1.413735 2.379378 3.459796 4.156897 9 H 2.740658 1.924741 2.330714 3.584305 4.091664 10 C 1.504300 2.549735 3.890568 4.679031 5.514576 11 C 2.537651 3.222888 4.622985 5.111258 6.035673 12 C 3.812828 4.476752 5.939397 6.460462 7.397242 13 C 4.308008 5.093149 6.567858 7.302813 8.200083 14 C 3.795039 4.701135 6.081152 7.013227 7.831317 15 C 2.504976 3.522969 4.799084 5.789851 6.556174 16 H 2.696769 3.695082 4.741139 5.877721 6.529799 17 H 4.656327 5.554033 6.872085 7.895118 8.670706 18 H 5.394499 6.140309 7.629993 8.350971 9.259522 19 H 4.684579 5.216733 6.651130 7.008218 7.966353 20 H 2.748231 3.181725 4.426338 4.630246 5.570191 21 H 1.091104 2.156471 2.718093 3.777305 4.336508 22 Br 2.005045 2.903836 3.199509 3.362097 3.971989 6 7 8 9 10 6 O 0.000000 7 H 3.256403 0.000000 8 O 2.754350 2.037429 0.000000 9 H 2.242045 2.796597 0.975038 0.000000 10 C 4.518505 2.793909 2.938517 3.488006 0.000000 11 C 5.480878 2.960499 3.729724 4.489276 1.401584 12 C 6.750158 4.181026 4.710239 5.485133 2.424538 13 C 7.189138 5.035383 5.030434 5.672487 2.804947 14 C 6.492914 4.943084 4.481180 4.925168 2.427104 15 C 5.156186 3.960184 3.431304 3.780196 1.398971 16 H 4.837927 4.381913 3.452893 3.512562 2.154823 17 H 7.143566 5.893543 5.164892 5.480459 3.408131 18 H 8.248207 6.031912 6.000218 6.646122 3.891537 19 H 7.559996 4.730809 5.519647 6.361254 3.406473 20 H 5.442966 2.641097 3.983305 4.786809 2.155405 21 H 2.884677 3.063357 2.674250 2.616579 2.152765 22 Br 3.935191 3.112213 4.184466 4.472223 2.907129 11 12 13 14 15 11 C 0.000000 12 C 1.392543 0.000000 13 C 2.419042 1.397749 0.000000 14 C 2.789909 2.414744 1.394428 0.000000 15 C 2.414008 2.786059 2.416761 1.395753 0.000000 16 H 3.400127 3.873196 3.400388 2.153645 1.087141 17 H 3.876447 3.402201 2.156640 1.086558 2.152404 18 H 3.403293 2.158264 1.086593 2.155898 3.402560 19 H 2.149232 1.086586 2.158044 3.400681 3.872622 20 H 1.086534 2.153110 3.403637 3.876133 3.398126 21 H 3.430452 4.574465 4.802687 3.995261 2.602726 22 Br 3.321186 4.625491 5.413080 5.170855 4.042026 16 17 18 19 20 16 H 0.000000 17 H 2.474852 0.000000 18 H 4.298633 2.487651 0.000000 19 H 4.959762 4.302389 2.487539 0.000000 20 H 4.297064 4.962620 4.300524 2.475390 0.000000 21 H 2.339673 4.664830 5.868302 5.534316 3.786096 22 Br 4.312543 6.084441 6.449657 5.246022 3.006699 21 22 21 H 0.000000 22 Br 2.499733 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171144 -0.124104 -0.435763 2 6 0 0.953899 -1.059212 0.518721 3 6 0 2.448611 -1.044616 0.201018 4 8 0 3.190922 -0.348885 1.072890 5 1 0 4.115445 -0.396322 0.760066 6 8 0 2.902657 -1.648553 -0.750151 7 1 0 0.779636 -0.766804 1.556245 8 8 0 0.487051 -2.383019 0.350691 9 1 0 0.975827 -2.743860 -0.411929 10 6 0 -1.311332 -0.120595 -0.180476 11 6 0 -1.856666 0.449731 0.977876 12 6 0 -3.226466 0.381420 1.219035 13 6 0 -4.070755 -0.254746 0.304613 14 6 0 -3.536269 -0.819342 -0.852964 15 6 0 -2.163155 -0.750943 -1.093809 16 1 0 -1.750079 -1.195195 -1.995964 17 1 0 -4.185510 -1.311761 -1.571726 18 1 0 -5.139764 -0.304238 0.492906 19 1 0 -3.637697 0.830381 2.119031 20 1 0 -1.206359 0.970139 1.675609 21 1 0 0.391932 -0.419712 -1.462591 22 35 0 0.930213 1.726728 -0.299960 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9265845 0.4075254 0.3250105 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1103.8545431753 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 228 RedAO= T EigKep= 4.69D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/286358/Gau-9488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000337 -0.000046 -0.000013 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3145.75662444 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149113 -0.000175788 0.000085844 2 6 0.000036524 0.000085355 -0.000088209 3 6 0.000052109 -0.000108101 0.000044821 4 8 -0.000000825 0.000040278 -0.000010112 5 1 -0.000002301 -0.000006240 0.000006680 6 8 -0.000024411 0.000037901 -0.000009277 7 1 -0.000006581 -0.000003015 -0.000008954 8 8 -0.000066554 0.000006730 0.000005506 9 1 0.000031234 -0.000053549 -0.000005150 10 6 0.000084398 0.000115732 0.000048229 11 6 -0.000021937 -0.000014411 -0.000005165 12 6 0.000003290 -0.000009456 -0.000010032 13 6 -0.000004079 0.000018678 0.000006011 14 6 0.000016794 -0.000005452 -0.000002741 15 6 -0.000023275 -0.000038465 -0.000022912 16 1 -0.000003784 0.000003566 0.000000246 17 1 -0.000005000 0.000003330 0.000001251 18 1 0.000001580 0.000006886 -0.000004433 19 1 0.000006790 0.000008248 -0.000002300 20 1 0.000009223 0.000000701 -0.000003212 21 1 0.000025302 0.000041607 0.000000971 22 35 0.000040617 0.000045465 -0.000027060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175788 RMS 0.000046049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077609 RMS 0.000019437 Search for a local minimum. Step number 11 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -5.98D-07 DEPred=-6.23D-07 R= 9.60D-01 Trust test= 9.60D-01 RLast= 1.79D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00194 0.00433 0.00659 0.00993 0.01515 Eigenvalues --- 0.02060 0.02097 0.02113 0.02129 0.02136 Eigenvalues --- 0.02145 0.02148 0.02155 0.02341 0.04083 Eigenvalues --- 0.04811 0.05442 0.05617 0.06513 0.08066 Eigenvalues --- 0.10690 0.12801 0.15793 0.15988 0.15999 Eigenvalues --- 0.16000 0.16004 0.16006 0.16622 0.17510 Eigenvalues --- 0.18976 0.21694 0.21905 0.22001 0.22147 Eigenvalues --- 0.23500 0.24618 0.25210 0.27116 0.30083 Eigenvalues --- 0.31325 0.32595 0.34028 0.34929 0.35174 Eigenvalues --- 0.35215 0.35218 0.35221 0.35272 0.41676 Eigenvalues --- 0.41837 0.43641 0.45473 0.45702 0.46319 Eigenvalues --- 0.46568 0.52340 0.53610 0.54824 1.00426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.29954004D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28157 -0.22880 -0.17000 0.08664 0.03060 Iteration 1 RMS(Cart)= 0.00084026 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92644 -0.00008 0.00003 -0.00033 -0.00031 2.92613 R2 2.84271 -0.00007 -0.00014 -0.00013 -0.00027 2.84244 R3 2.06189 -0.00002 0.00001 -0.00006 -0.00004 2.06184 R4 3.78899 0.00007 0.00028 0.00040 0.00068 3.78966 R5 2.88783 0.00003 0.00005 0.00004 0.00009 2.88792 R6 2.06346 0.00000 -0.00002 0.00000 -0.00002 2.06344 R7 2.67157 0.00005 0.00002 0.00013 0.00015 2.67172 R8 2.53197 0.00004 0.00005 0.00009 0.00013 2.53211 R9 2.29555 -0.00005 -0.00001 -0.00007 -0.00008 2.29547 R10 1.84657 0.00000 -0.00004 0.00004 0.00001 1.84658 R11 1.84255 0.00006 0.00007 0.00003 0.00009 1.84265 R12 2.64861 0.00000 0.00000 -0.00001 -0.00001 2.64860 R13 2.64367 0.00004 0.00003 0.00008 0.00011 2.64379 R14 2.63152 0.00000 0.00001 -0.00001 -0.00001 2.63152 R15 2.05325 0.00000 -0.00001 0.00000 -0.00001 2.05325 R16 2.64136 -0.00001 0.00000 -0.00002 -0.00002 2.64134 R17 2.05335 0.00000 0.00000 0.00000 0.00000 2.05335 R18 2.63509 0.00001 0.00000 0.00001 0.00001 2.63510 R19 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R20 2.63759 -0.00001 0.00000 -0.00002 -0.00002 2.63757 R21 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R22 2.05440 0.00000 0.00000 0.00000 -0.00001 2.05439 A1 1.97679 0.00002 0.00018 0.00014 0.00032 1.97711 A2 1.89037 0.00000 0.00014 0.00005 0.00019 1.89056 A3 1.90106 0.00000 -0.00020 -0.00015 -0.00035 1.90071 A4 1.93880 0.00002 0.00010 0.00023 0.00032 1.93913 A5 1.93846 -0.00001 -0.00010 -0.00001 -0.00011 1.93836 A6 1.81030 -0.00002 -0.00015 -0.00030 -0.00045 1.80986 A7 1.93958 0.00002 -0.00007 0.00003 -0.00005 1.93954 A8 1.92119 -0.00001 0.00010 -0.00010 0.00000 1.92119 A9 1.90208 -0.00003 0.00015 -0.00013 0.00003 1.90211 A10 1.92952 -0.00001 0.00005 0.00008 0.00013 1.92964 A11 1.88307 0.00001 0.00001 0.00002 0.00004 1.88311 A12 1.88703 0.00000 -0.00025 0.00011 -0.00014 1.88688 A13 1.99497 -0.00004 -0.00012 -0.00008 -0.00020 1.99477 A14 2.12190 0.00003 0.00005 0.00013 0.00017 2.12208 A15 2.16591 0.00001 0.00008 -0.00005 0.00003 2.16594 A16 1.86570 0.00000 -0.00022 0.00023 0.00002 1.86572 A17 1.84831 0.00002 -0.00002 0.00024 0.00021 1.84852 A18 2.12309 0.00005 0.00009 0.00013 0.00022 2.12331 A19 2.08084 -0.00003 -0.00009 -0.00007 -0.00016 2.08068 A20 2.07830 -0.00002 -0.00001 -0.00006 -0.00006 2.07824 A21 2.10121 0.00000 -0.00001 0.00002 0.00002 2.10123 A22 2.08604 -0.00001 -0.00001 -0.00003 -0.00004 2.08600 A23 2.09558 0.00000 0.00002 0.00001 0.00002 2.09560 A24 2.09810 0.00001 0.00001 0.00002 0.00003 2.09813 A25 2.08915 -0.00001 0.00000 -0.00003 -0.00004 2.08912 A26 2.09592 0.00000 -0.00001 0.00001 0.00000 2.09592 A27 2.08960 0.00000 0.00000 -0.00001 0.00000 2.08960 A28 2.09627 0.00000 0.00000 0.00000 0.00001 2.09628 A29 2.09730 0.00000 -0.00001 0.00000 0.00000 2.09729 A30 2.09496 0.00000 -0.00001 -0.00002 -0.00002 2.09494 A31 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A32 2.08966 0.00000 0.00001 0.00002 0.00002 2.08968 A33 2.10417 0.00001 0.00001 0.00004 0.00004 2.10421 A34 2.08810 0.00000 0.00002 -0.00004 -0.00002 2.08808 A35 2.09090 0.00000 -0.00003 0.00000 -0.00002 2.09088 D1 3.12384 0.00001 -0.00037 -0.00028 -0.00065 3.12319 D2 -1.01576 0.00002 -0.00029 -0.00023 -0.00052 -1.01628 D3 1.05097 0.00000 -0.00044 -0.00024 -0.00068 1.05029 D4 0.96500 -0.00002 -0.00072 -0.00070 -0.00142 0.96358 D5 3.10859 -0.00001 -0.00064 -0.00066 -0.00130 3.10729 D6 -1.10786 -0.00003 -0.00079 -0.00066 -0.00146 -1.10932 D7 -0.99299 0.00001 -0.00052 -0.00030 -0.00082 -0.99382 D8 1.15059 0.00001 -0.00044 -0.00026 -0.00070 1.14990 D9 -3.06586 -0.00001 -0.00059 -0.00026 -0.00086 -3.06672 D10 1.21258 -0.00001 -0.00035 -0.00063 -0.00098 1.21160 D11 -1.88169 -0.00001 -0.00025 -0.00063 -0.00088 -1.88256 D12 -2.93854 0.00001 0.00004 -0.00029 -0.00026 -2.93880 D13 0.25037 0.00001 0.00014 -0.00030 -0.00015 0.25022 D14 -0.93323 -0.00001 -0.00015 -0.00053 -0.00067 -0.93391 D15 2.25568 -0.00001 -0.00004 -0.00053 -0.00057 2.25511 D16 1.83159 0.00000 0.00043 0.00057 0.00099 1.83258 D17 -1.33941 0.00001 0.00065 0.00050 0.00114 -1.33827 D18 -0.30719 -0.00001 0.00031 0.00063 0.00094 -0.30625 D19 2.80499 0.00001 0.00053 0.00056 0.00109 2.80608 D20 -2.36734 -0.00002 0.00058 0.00044 0.00102 -2.36632 D21 0.74484 0.00000 0.00080 0.00037 0.00117 0.74601 D22 1.46688 0.00001 -0.00136 -0.00019 -0.00155 1.46533 D23 -0.64100 -0.00001 -0.00137 -0.00016 -0.00153 -0.64253 D24 -2.72825 -0.00002 -0.00130 -0.00032 -0.00162 -2.72987 D25 -3.12279 0.00000 0.00009 -0.00024 -0.00014 -3.12294 D26 0.04906 -0.00001 -0.00013 -0.00017 -0.00030 0.04876 D27 -3.08713 0.00000 0.00007 0.00001 0.00008 -3.08706 D28 0.08293 0.00000 0.00002 0.00011 0.00012 0.08305 D29 0.00720 0.00000 -0.00004 0.00001 -0.00003 0.00718 D30 -3.10592 0.00000 -0.00009 0.00011 0.00002 -3.10590 D31 3.08870 0.00000 -0.00008 -0.00001 -0.00009 3.08861 D32 -0.04754 0.00000 -0.00010 -0.00005 -0.00015 -0.04769 D33 -0.00680 0.00000 0.00002 -0.00002 0.00000 -0.00680 D34 3.14015 0.00000 0.00000 -0.00006 -0.00006 3.14009 D35 -0.00276 0.00000 0.00003 0.00003 0.00006 -0.00271 D36 -3.13795 0.00000 0.00001 0.00003 0.00004 -3.13790 D37 3.11020 0.00000 0.00008 -0.00008 0.00000 3.11021 D38 -0.02498 0.00000 0.00006 -0.00007 -0.00001 -0.02499 D39 -0.00218 0.00000 0.00000 -0.00005 -0.00005 -0.00223 D40 -3.13812 0.00000 0.00003 -0.00002 0.00001 -3.13811 D41 3.13298 0.00000 0.00002 -0.00006 -0.00004 3.13294 D42 -0.00296 0.00000 0.00005 -0.00003 0.00002 -0.00294 D43 0.00259 0.00000 -0.00002 0.00004 0.00003 0.00261 D44 -3.13655 0.00000 0.00000 -0.00001 -0.00001 -3.13656 D45 3.13853 0.00000 -0.00005 0.00001 -0.00004 3.13849 D46 -0.00061 0.00000 -0.00003 -0.00004 -0.00007 -0.00068 D47 0.00194 0.00000 0.00001 -0.00001 0.00000 0.00194 D48 3.13817 0.00000 0.00003 0.00003 0.00006 3.13823 D49 3.14109 0.00000 -0.00001 0.00005 0.00004 3.14113 D50 -0.00586 0.00000 0.00001 0.00009 0.00010 -0.00577 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004052 0.001800 NO RMS Displacement 0.000840 0.001200 YES Predicted change in Energy=-1.224674D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009479 -0.088937 0.085228 2 6 0 -0.025697 -0.072398 1.633497 3 6 0 1.388289 0.060552 2.197785 4 8 0 1.676731 1.276424 2.681392 5 1 0 2.601815 1.245390 2.994622 6 8 0 2.154542 -0.881654 2.222789 7 1 0 -0.660059 0.740387 1.993033 8 8 0 -0.567017 -1.292019 2.100797 9 1 0 0.172795 -1.927161 2.108946 10 6 0 -1.376883 -0.243748 -0.521996 11 6 0 -2.334301 0.777213 -0.448420 12 6 0 -3.613538 0.581794 -0.962749 13 6 0 -3.952939 -0.635194 -1.560596 14 6 0 -3.003958 -1.653588 -1.642782 15 6 0 -1.722106 -1.457213 -1.126654 16 1 0 -0.986168 -2.254870 -1.189955 17 1 0 -3.257376 -2.601279 -2.109974 18 1 0 -4.950634 -0.784672 -1.964259 19 1 0 -4.345928 1.382215 -0.902762 20 1 0 -2.063946 1.734104 -0.010452 21 1 0 0.658456 -0.887102 -0.242264 22 35 0 0.886539 1.580069 -0.572963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548442 0.000000 3 C 2.537518 1.528219 0.000000 4 O 3.383427 2.411569 1.339933 0.000000 5 H 4.130842 3.239297 1.873883 0.977168 0.000000 6 O 3.143335 2.399084 1.214710 2.257415 2.306533 7 H 2.179621 1.091925 2.167909 2.494346 3.449353 8 O 2.412628 1.413814 2.379511 3.459537 4.156785 9 H 2.740023 1.924992 2.331591 3.585035 4.092632 10 C 1.504155 2.549747 3.890499 4.679441 5.514904 11 C 2.537675 3.222712 4.623168 5.112075 6.036470 12 C 3.812791 4.476724 5.939608 6.461363 7.398091 13 C 4.307901 5.093348 6.567968 7.303556 8.200696 14 C 3.794872 4.701510 6.081123 7.013722 7.831620 15 C 2.504782 3.523344 4.798965 5.790171 6.556316 16 H 2.696532 3.695615 4.740887 5.877789 6.529635 17 H 4.656137 5.554508 6.871996 7.895516 8.670864 18 H 5.394391 6.140536 7.630135 8.351775 9.260191 19 H 4.684570 5.216598 6.651423 7.009263 7.967399 20 H 2.748357 3.181269 4.426626 4.631215 5.571233 21 H 1.091080 2.156452 2.717452 3.776969 4.336081 22 Br 2.005404 2.903668 3.199645 3.362651 3.972637 6 7 8 9 10 6 O 0.000000 7 H 3.256652 0.000000 8 O 2.755025 2.037386 0.000000 9 H 2.243516 2.796943 0.975086 0.000000 10 C 4.517935 2.794231 2.938332 3.486723 0.000000 11 C 5.480594 2.960597 3.728743 4.487682 1.401579 12 C 6.749821 4.181487 4.709329 5.483291 2.424542 13 C 7.188607 5.036224 5.030078 5.670662 2.804993 14 C 6.492198 4.944100 4.481495 4.923623 2.427176 15 C 5.155428 3.961040 3.431904 3.778970 1.399032 16 H 4.837004 4.382844 3.454247 3.511886 2.154865 17 H 7.142745 5.894697 5.165538 5.479033 3.408208 18 H 8.247685 6.032826 5.999848 6.644231 3.891583 19 H 7.559780 4.731088 5.518429 6.359340 3.406459 20 H 5.442903 2.640516 3.981908 4.785365 2.155372 21 H 2.883538 3.063291 2.675009 2.616444 2.152849 22 Br 3.934989 3.111489 4.184579 4.472441 2.907230 11 12 13 14 15 11 C 0.000000 12 C 1.392540 0.000000 13 C 2.419053 1.397738 0.000000 14 C 2.789934 2.414739 1.394434 0.000000 15 C 2.414010 2.786023 2.416741 1.395741 0.000000 16 H 3.400127 3.873158 3.400361 2.153617 1.087138 17 H 3.876472 3.402195 2.156645 1.086558 2.152407 18 H 3.403299 2.158258 1.086592 2.155901 3.402541 19 H 2.149208 1.086585 2.158037 3.400678 3.872585 20 H 1.086531 2.153120 3.403647 3.876155 3.398127 21 H 3.430604 4.574569 4.802751 3.995275 2.602739 22 Br 3.321732 4.625925 5.413258 5.170785 4.041867 16 17 18 19 20 16 H 0.000000 17 H 2.474837 0.000000 18 H 4.298606 2.487653 0.000000 19 H 4.959723 4.302386 2.487538 0.000000 20 H 4.297063 4.962642 4.300530 2.475376 0.000000 21 H 2.339593 4.664813 5.868360 5.534430 3.786282 22 Br 4.312131 6.084251 6.449829 5.246583 3.007575 21 22 21 H 0.000000 22 Br 2.499663 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171080 -0.124237 -0.435512 2 6 0 0.954036 -1.058951 0.518932 3 6 0 2.448603 -1.044907 0.200300 4 8 0 3.191593 -0.349800 1.072202 5 1 0 4.115984 -0.397521 0.759021 6 8 0 2.901941 -1.648429 -0.751418 7 1 0 0.780350 -0.766008 1.556389 8 8 0 0.486683 -2.382796 0.351939 9 1 0 0.973781 -2.743938 -0.411674 10 6 0 -1.311267 -0.120528 -0.180338 11 6 0 -1.856808 0.449035 0.978285 12 6 0 -3.226663 0.380691 1.219105 13 6 0 -4.070842 -0.254798 0.304125 14 6 0 -3.536199 -0.818654 -0.853748 15 6 0 -2.163044 -0.750198 -1.094275 16 1 0 -1.749860 -1.193822 -1.996686 17 1 0 -4.185354 -1.310555 -1.572941 18 1 0 -5.139892 -0.304295 0.492177 19 1 0 -3.638010 0.829110 2.119318 20 1 0 -1.206585 0.968925 1.676477 21 1 0 0.392207 -0.419379 -1.462377 22 35 0 0.930350 1.726885 -0.299507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9265536 0.4074992 0.3250072 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1103.8284554244 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 228 RedAO= T EigKep= 4.69D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/286358/Gau-9488.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000131 -0.000007 0.000030 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3145.75662460 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0067 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048386 -0.000055309 0.000044577 2 6 0.000027857 0.000022260 -0.000048513 3 6 0.000020711 -0.000014523 0.000034768 4 8 -0.000001341 -0.000000676 -0.000005897 5 1 -0.000004338 -0.000007645 0.000001513 6 8 -0.000018949 0.000005158 -0.000005535 7 1 -0.000000579 -0.000005927 0.000006654 8 8 -0.000024976 -0.000010258 0.000004997 9 1 0.000002142 0.000000441 -0.000002015 10 6 0.000027696 0.000027304 0.000012268 11 6 0.000002393 -0.000007183 -0.000000693 12 6 0.000000967 -0.000000277 -0.000005745 13 6 -0.000001772 0.000013601 0.000000074 14 6 0.000012425 -0.000000535 0.000001137 15 6 -0.000017796 -0.000009864 -0.000015688 16 1 -0.000000755 0.000001337 0.000002264 17 1 -0.000003285 0.000003789 -0.000000244 18 1 0.000000706 0.000007155 -0.000002539 19 1 0.000005401 0.000007315 -0.000002422 20 1 0.000005597 0.000005051 -0.000002094 21 1 0.000002686 0.000008526 -0.000003721 22 35 0.000013596 0.000010259 -0.000013146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055309 RMS 0.000016419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026689 RMS 0.000006679 Search for a local minimum. Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -1.59D-07 DEPred=-1.22D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.23D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00208 0.00448 0.00634 0.00993 0.01523 Eigenvalues --- 0.02059 0.02098 0.02113 0.02129 0.02137 Eigenvalues --- 0.02145 0.02147 0.02157 0.02345 0.03774 Eigenvalues --- 0.04465 0.05208 0.05499 0.06502 0.08123 Eigenvalues --- 0.10727 0.11960 0.15932 0.15985 0.15995 Eigenvalues --- 0.16000 0.16000 0.16086 0.16734 0.17617 Eigenvalues --- 0.19082 0.20822 0.21990 0.22003 0.22398 Eigenvalues --- 0.23487 0.24844 0.25201 0.27076 0.29255 Eigenvalues --- 0.30824 0.32502 0.34028 0.34888 0.35171 Eigenvalues --- 0.35215 0.35218 0.35221 0.35281 0.41579 Eigenvalues --- 0.41818 0.43355 0.45233 0.45711 0.46237 Eigenvalues --- 0.46575 0.52386 0.53264 0.55032 0.99992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.30687128D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29117 -0.27605 -0.06329 0.04769 0.00048 Iteration 1 RMS(Cart)= 0.00041393 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92613 -0.00003 -0.00008 -0.00006 -0.00014 2.92599 R2 2.84244 -0.00002 -0.00008 -0.00006 -0.00014 2.84230 R3 2.06184 -0.00001 -0.00002 -0.00001 -0.00003 2.06182 R4 3.78966 0.00002 0.00019 0.00014 0.00033 3.79000 R5 2.88792 0.00000 0.00003 -0.00001 0.00002 2.88794 R6 2.06344 0.00000 0.00000 -0.00001 -0.00001 2.06343 R7 2.67172 0.00001 0.00003 0.00002 0.00005 2.67177 R8 2.53211 0.00000 0.00002 -0.00001 0.00001 2.53212 R9 2.29547 -0.00002 -0.00002 -0.00002 -0.00004 2.29543 R10 1.84658 -0.00001 0.00000 -0.00001 -0.00001 1.84657 R11 1.84265 0.00000 0.00006 -0.00004 0.00002 1.84267 R12 2.64860 -0.00001 0.00000 -0.00002 -0.00002 2.64858 R13 2.64379 0.00001 0.00004 0.00001 0.00005 2.64384 R14 2.63152 0.00000 0.00000 0.00000 0.00000 2.63152 R15 2.05325 0.00000 0.00000 0.00001 0.00001 2.05325 R16 2.64134 0.00000 -0.00001 -0.00001 -0.00002 2.64133 R17 2.05335 0.00000 0.00000 0.00000 0.00000 2.05335 R18 2.63510 0.00001 0.00000 0.00002 0.00002 2.63512 R19 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R20 2.63757 -0.00001 -0.00001 -0.00002 -0.00003 2.63754 R21 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R22 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 A1 1.97711 0.00001 0.00004 0.00007 0.00012 1.97723 A2 1.89056 0.00000 0.00005 0.00009 0.00014 1.89070 A3 1.90071 0.00001 0.00002 -0.00002 -0.00001 1.90070 A4 1.93913 0.00000 0.00011 0.00000 0.00011 1.93924 A5 1.93836 -0.00001 -0.00006 -0.00009 -0.00016 1.93820 A6 1.80986 -0.00001 -0.00017 -0.00006 -0.00022 1.80963 A7 1.93954 0.00002 0.00006 0.00010 0.00016 1.93970 A8 1.92119 0.00000 -0.00002 0.00008 0.00006 1.92125 A9 1.90211 -0.00001 -0.00005 -0.00003 -0.00009 1.90202 A10 1.92964 -0.00001 0.00003 -0.00006 -0.00004 1.92961 A11 1.88311 0.00000 -0.00002 0.00004 0.00002 1.88313 A12 1.88688 0.00000 0.00001 -0.00013 -0.00012 1.88676 A13 1.99477 -0.00001 -0.00003 -0.00003 -0.00006 1.99471 A14 2.12208 -0.00001 0.00001 -0.00002 0.00000 2.12208 A15 2.16594 0.00001 0.00002 0.00005 0.00007 2.16600 A16 1.86572 0.00000 0.00004 -0.00004 -0.00001 1.86571 A17 1.84852 -0.00001 0.00005 -0.00016 -0.00011 1.84841 A18 2.12331 0.00000 0.00007 -0.00004 0.00003 2.12335 A19 2.08068 0.00000 -0.00005 0.00004 -0.00001 2.08067 A20 2.07824 0.00000 -0.00002 0.00000 -0.00002 2.07822 A21 2.10123 0.00000 0.00001 0.00000 0.00001 2.10124 A22 2.08600 0.00000 -0.00002 0.00001 -0.00001 2.08599 A23 2.09560 0.00000 0.00001 -0.00001 0.00000 2.09560 A24 2.09813 0.00000 0.00001 0.00000 0.00001 2.09813 A25 2.08912 0.00000 -0.00001 -0.00001 -0.00002 2.08909 A26 2.09592 0.00000 0.00000 0.00001 0.00002 2.09594 A27 2.08960 0.00000 0.00000 0.00000 0.00000 2.08960 A28 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A29 2.09729 0.00000 0.00000 0.00000 0.00000 2.09730 A30 2.09494 0.00000 -0.00001 0.00000 -0.00001 2.09493 A31 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A32 2.08968 0.00000 0.00001 0.00000 0.00001 2.08969 A33 2.10421 0.00000 0.00002 0.00000 0.00001 2.10423 A34 2.08808 0.00000 -0.00001 -0.00002 -0.00003 2.08805 A35 2.09088 0.00000 -0.00001 0.00002 0.00002 2.09089 D1 3.12319 0.00001 0.00004 0.00032 0.00036 3.12355 D2 -1.01628 0.00001 0.00010 0.00036 0.00046 -1.01582 D3 1.05029 0.00000 0.00006 0.00022 0.00029 1.05058 D4 0.96358 0.00000 -0.00016 0.00020 0.00003 0.96361 D5 3.10729 0.00000 -0.00010 0.00024 0.00014 3.10743 D6 -1.10932 -0.00001 -0.00014 0.00010 -0.00003 -1.10935 D7 -0.99382 0.00000 0.00000 0.00023 0.00023 -0.99359 D8 1.14990 0.00000 0.00006 0.00027 0.00033 1.15023 D9 -3.06672 0.00000 0.00002 0.00014 0.00016 -3.06656 D10 1.21160 0.00000 -0.00029 -0.00035 -0.00065 1.21096 D11 -1.88256 -0.00001 -0.00025 -0.00045 -0.00070 -1.88326 D12 -2.93880 0.00001 -0.00012 -0.00018 -0.00030 -2.93910 D13 0.25022 0.00001 -0.00007 -0.00028 -0.00035 0.24987 D14 -0.93391 -0.00001 -0.00030 -0.00030 -0.00060 -0.93451 D15 2.25511 -0.00001 -0.00025 -0.00040 -0.00065 2.25446 D16 1.83258 0.00000 -0.00007 0.00002 -0.00005 1.83253 D17 -1.33827 0.00001 0.00001 0.00004 0.00005 -1.33822 D18 -0.30625 -0.00001 -0.00011 -0.00010 -0.00021 -0.30646 D19 2.80608 0.00000 -0.00002 -0.00009 -0.00011 2.80598 D20 -2.36632 0.00000 -0.00012 0.00007 -0.00005 -2.36637 D21 0.74601 0.00000 -0.00003 0.00008 0.00005 0.74606 D22 1.46533 0.00001 -0.00031 0.00009 -0.00023 1.46510 D23 -0.64253 -0.00001 -0.00034 -0.00004 -0.00038 -0.64291 D24 -2.72987 0.00000 -0.00037 0.00009 -0.00028 -2.73016 D25 -3.12294 0.00000 0.00000 0.00002 0.00002 -3.12292 D26 0.04876 0.00000 -0.00009 0.00001 -0.00008 0.04867 D27 -3.08706 0.00000 0.00003 -0.00004 0.00000 -3.08706 D28 0.08305 0.00000 0.00006 -0.00003 0.00003 0.08308 D29 0.00718 0.00000 -0.00001 0.00006 0.00005 0.00722 D30 -3.10590 0.00000 0.00001 0.00007 0.00008 -3.10582 D31 3.08861 0.00000 -0.00004 0.00004 0.00000 3.08861 D32 -0.04769 0.00000 -0.00005 0.00006 0.00001 -0.04768 D33 -0.00680 0.00000 0.00000 -0.00005 -0.00005 -0.00685 D34 3.14009 0.00000 -0.00001 -0.00003 -0.00004 3.14005 D35 -0.00271 0.00000 0.00002 -0.00003 -0.00001 -0.00272 D36 -3.13790 0.00000 0.00001 -0.00003 -0.00001 -3.13792 D37 3.11021 0.00000 0.00000 -0.00003 -0.00004 3.11017 D38 -0.02499 0.00000 -0.00001 -0.00003 -0.00004 -0.02503 D39 -0.00223 0.00000 -0.00002 -0.00001 -0.00003 -0.00226 D40 -3.13811 0.00000 0.00000 -0.00002 -0.00002 -3.13813 D41 3.13294 0.00000 -0.00001 -0.00001 -0.00002 3.13292 D42 -0.00294 0.00000 0.00001 -0.00002 -0.00001 -0.00296 D43 0.00261 0.00000 0.00001 0.00001 0.00003 0.00264 D44 -3.13656 0.00000 -0.00001 0.00001 0.00000 -3.13656 D45 3.13849 0.00000 -0.00001 0.00002 0.00001 3.13851 D46 -0.00068 0.00000 -0.00003 0.00002 -0.00001 -0.00070 D47 0.00194 0.00000 0.00000 0.00002 0.00002 0.00196 D48 3.13823 0.00000 0.00001 -0.00001 0.00000 3.13823 D49 3.14113 0.00000 0.00002 0.00002 0.00004 3.14117 D50 -0.00577 0.00000 0.00003 0.00000 0.00003 -0.00574 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001333 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-2.617346D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5484 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,22) 2.0054 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5282 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(2,8) 1.4138 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3399 -DE/DX = 0.0 ! ! R9 R(3,6) 1.2147 -DE/DX = 0.0 ! ! R10 R(4,5) 0.9772 -DE/DX = 0.0 ! ! R11 R(8,9) 0.9751 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4016 -DE/DX = 0.0 ! ! R13 R(10,15) 1.399 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3925 -DE/DX = 0.0 ! ! R15 R(11,20) 1.0865 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3977 -DE/DX = 0.0 ! ! R17 R(12,19) 1.0866 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3944 -DE/DX = 0.0 ! ! R19 R(13,18) 1.0866 -DE/DX = 0.0 ! ! R20 R(14,15) 1.3957 -DE/DX = 0.0 ! ! R21 R(14,17) 1.0866 -DE/DX = 0.0 ! ! R22 R(15,16) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,10) 113.2803 -DE/DX = 0.0 ! ! A2 A(2,1,21) 108.3213 -DE/DX = 0.0 ! ! A3 A(2,1,22) 108.9027 -DE/DX = 0.0 ! ! A4 A(10,1,21) 111.1038 -DE/DX = 0.0 ! ! A5 A(10,1,22) 111.0598 -DE/DX = 0.0 ! ! A6 A(21,1,22) 103.6971 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1274 -DE/DX = 0.0 ! ! A8 A(1,2,7) 110.076 -DE/DX = 0.0 ! ! A9 A(1,2,8) 108.9828 -DE/DX = 0.0 ! ! A10 A(3,2,7) 110.5604 -DE/DX = 0.0 ! ! A11 A(3,2,8) 107.8943 -DE/DX = 0.0 ! ! A12 A(7,2,8) 108.1105 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.2918 -DE/DX = 0.0 ! ! A14 A(2,3,6) 121.5861 -DE/DX = 0.0 ! ! A15 A(4,3,6) 124.0991 -DE/DX = 0.0 ! ! A16 A(3,4,5) 106.8978 -DE/DX = 0.0 ! ! A17 A(2,8,9) 105.9125 -DE/DX = 0.0 ! ! A18 A(1,10,11) 121.6569 -DE/DX = 0.0 ! ! A19 A(1,10,15) 119.214 -DE/DX = 0.0 ! ! A20 A(11,10,15) 119.0744 -DE/DX = 0.0 ! ! A21 A(10,11,12) 120.3916 -DE/DX = 0.0 ! ! A22 A(10,11,20) 119.5189 -DE/DX = 0.0 ! ! A23 A(12,11,20) 120.0693 -DE/DX = 0.0 ! ! A24 A(11,12,13) 120.2138 -DE/DX = 0.0 ! ! A25 A(11,12,19) 119.6975 -DE/DX = 0.0 ! ! A26 A(13,12,19) 120.0876 -DE/DX = 0.0 ! ! A27 A(12,13,14) 119.7252 -DE/DX = 0.0 ! ! A28 A(12,13,18) 120.1079 -DE/DX = 0.0 ! ! A29 A(14,13,18) 120.1661 -DE/DX = 0.0 ! ! A30 A(13,14,15) 120.031 -DE/DX = 0.0 ! ! A31 A(13,14,17) 120.2389 -DE/DX = 0.0 ! ! A32 A(15,14,17) 119.7299 -DE/DX = 0.0 ! ! A33 A(10,15,14) 120.5626 -DE/DX = 0.0 ! ! A34 A(10,15,16) 119.6384 -DE/DX = 0.0 ! ! A35 A(14,15,16) 119.7984 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 178.9457 -DE/DX = 0.0 ! ! D2 D(10,1,2,7) -58.2287 -DE/DX = 0.0 ! ! D3 D(10,1,2,8) 60.1772 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 55.2091 -DE/DX = 0.0 ! ! D5 D(21,1,2,7) 178.0347 -DE/DX = 0.0 ! ! D6 D(21,1,2,8) -63.5594 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -56.9414 -DE/DX = 0.0 ! ! D8 D(22,1,2,7) 65.8842 -DE/DX = 0.0 ! ! D9 D(22,1,2,8) -175.7099 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) 69.4198 -DE/DX = 0.0 ! ! D11 D(2,1,10,15) -107.863 -DE/DX = 0.0 ! ! D12 D(21,1,10,11) -168.3809 -DE/DX = 0.0 ! ! D13 D(21,1,10,15) 14.3363 -DE/DX = 0.0 ! ! D14 D(22,1,10,11) -53.509 -DE/DX = 0.0 ! ! D15 D(22,1,10,15) 129.2082 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 104.9992 -DE/DX = 0.0 ! ! D17 D(1,2,3,6) -76.6773 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -17.5469 -DE/DX = 0.0 ! ! D19 D(7,2,3,6) 160.7766 -DE/DX = 0.0 ! ! D20 D(8,2,3,4) -135.5801 -DE/DX = 0.0 ! ! D21 D(8,2,3,6) 42.7434 -DE/DX = 0.0 ! ! D22 D(1,2,8,9) 83.9573 -DE/DX = 0.0 ! ! D23 D(3,2,8,9) -36.8142 -DE/DX = 0.0 ! ! D24 D(7,2,8,9) -156.4103 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -178.9312 -DE/DX = 0.0 ! ! D26 D(6,3,4,5) 2.7935 -DE/DX = 0.0 ! ! D27 D(1,10,11,12) -176.8754 -DE/DX = 0.0 ! ! D28 D(1,10,11,20) 4.7587 -DE/DX = 0.0 ! ! D29 D(15,10,11,12) 0.4112 -DE/DX = 0.0 ! ! D30 D(15,10,11,20) -177.9548 -DE/DX = 0.0 ! ! D31 D(1,10,15,14) 176.9641 -DE/DX = 0.0 ! ! D32 D(1,10,15,16) -2.7324 -DE/DX = 0.0 ! ! D33 D(11,10,15,14) -0.3896 -DE/DX = 0.0 ! ! D34 D(11,10,15,16) 179.9139 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) -0.1553 -DE/DX = 0.0 ! ! D36 D(10,11,12,19) -179.7887 -DE/DX = 0.0 ! ! D37 D(20,11,12,13) 178.2017 -DE/DX = 0.0 ! ! D38 D(20,11,12,19) -1.4317 -DE/DX = 0.0 ! ! D39 D(11,12,13,14) -0.1278 -DE/DX = 0.0 ! ! D40 D(11,12,13,18) -179.8006 -DE/DX = 0.0 ! ! D41 D(19,12,13,14) 179.5042 -DE/DX = 0.0 ! ! D42 D(19,12,13,18) -0.1687 -DE/DX = 0.0 ! ! D43 D(12,13,14,15) 0.1497 -DE/DX = 0.0 ! ! D44 D(12,13,14,17) -179.7118 -DE/DX = 0.0 ! ! D45 D(18,13,14,15) 179.8223 -DE/DX = 0.0 ! ! D46 D(18,13,14,17) -0.0391 -DE/DX = 0.0 ! ! D47 D(13,14,15,10) 0.1114 -DE/DX = 0.0 ! ! D48 D(13,14,15,16) 179.8074 -DE/DX = 0.0 ! ! D49 D(17,14,15,10) 179.9736 -DE/DX = 0.0 ! ! D50 D(17,14,15,16) -0.3304 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009479 -0.088937 0.085228 2 6 0 -0.025697 -0.072398 1.633497 3 6 0 1.388289 0.060552 2.197785 4 8 0 1.676731 1.276424 2.681392 5 1 0 2.601815 1.245390 2.994622 6 8 0 2.154542 -0.881654 2.222789 7 1 0 -0.660059 0.740387 1.993033 8 8 0 -0.567017 -1.292019 2.100797 9 1 0 0.172795 -1.927161 2.108946 10 6 0 -1.376883 -0.243748 -0.521996 11 6 0 -2.334301 0.777213 -0.448420 12 6 0 -3.613538 0.581794 -0.962749 13 6 0 -3.952939 -0.635194 -1.560596 14 6 0 -3.003958 -1.653588 -1.642782 15 6 0 -1.722106 -1.457213 -1.126654 16 1 0 -0.986168 -2.254870 -1.189955 17 1 0 -3.257376 -2.601279 -2.109974 18 1 0 -4.950634 -0.784672 -1.964259 19 1 0 -4.345928 1.382215 -0.902762 20 1 0 -2.063946 1.734104 -0.010452 21 1 0 0.658456 -0.887102 -0.242264 22 35 0 0.886539 1.580069 -0.572963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548442 0.000000 3 C 2.537518 1.528219 0.000000 4 O 3.383427 2.411569 1.339933 0.000000 5 H 4.130842 3.239297 1.873883 0.977168 0.000000 6 O 3.143335 2.399084 1.214710 2.257415 2.306533 7 H 2.179621 1.091925 2.167909 2.494346 3.449353 8 O 2.412628 1.413814 2.379511 3.459537 4.156785 9 H 2.740023 1.924992 2.331591 3.585035 4.092632 10 C 1.504155 2.549747 3.890499 4.679441 5.514904 11 C 2.537675 3.222712 4.623168 5.112075 6.036470 12 C 3.812791 4.476724 5.939608 6.461363 7.398091 13 C 4.307901 5.093348 6.567968 7.303556 8.200696 14 C 3.794872 4.701510 6.081123 7.013722 7.831620 15 C 2.504782 3.523344 4.798965 5.790171 6.556316 16 H 2.696532 3.695615 4.740887 5.877789 6.529635 17 H 4.656137 5.554508 6.871996 7.895516 8.670864 18 H 5.394391 6.140536 7.630135 8.351775 9.260191 19 H 4.684570 5.216598 6.651423 7.009263 7.967399 20 H 2.748357 3.181269 4.426626 4.631215 5.571233 21 H 1.091080 2.156452 2.717452 3.776969 4.336081 22 Br 2.005404 2.903668 3.199645 3.362651 3.972637 6 7 8 9 10 6 O 0.000000 7 H 3.256652 0.000000 8 O 2.755025 2.037386 0.000000 9 H 2.243516 2.796943 0.975086 0.000000 10 C 4.517935 2.794231 2.938332 3.486723 0.000000 11 C 5.480594 2.960597 3.728743 4.487682 1.401579 12 C 6.749821 4.181487 4.709329 5.483291 2.424542 13 C 7.188607 5.036224 5.030078 5.670662 2.804993 14 C 6.492198 4.944100 4.481495 4.923623 2.427176 15 C 5.155428 3.961040 3.431904 3.778970 1.399032 16 H 4.837004 4.382844 3.454247 3.511886 2.154865 17 H 7.142745 5.894697 5.165538 5.479033 3.408208 18 H 8.247685 6.032826 5.999848 6.644231 3.891583 19 H 7.559780 4.731088 5.518429 6.359340 3.406459 20 H 5.442903 2.640516 3.981908 4.785365 2.155372 21 H 2.883538 3.063291 2.675009 2.616444 2.152849 22 Br 3.934989 3.111489 4.184579 4.472441 2.907230 11 12 13 14 15 11 C 0.000000 12 C 1.392540 0.000000 13 C 2.419053 1.397738 0.000000 14 C 2.789934 2.414739 1.394434 0.000000 15 C 2.414010 2.786023 2.416741 1.395741 0.000000 16 H 3.400127 3.873158 3.400361 2.153617 1.087138 17 H 3.876472 3.402195 2.156645 1.086558 2.152407 18 H 3.403299 2.158258 1.086592 2.155901 3.402541 19 H 2.149208 1.086585 2.158037 3.400678 3.872585 20 H 1.086531 2.153120 3.403647 3.876155 3.398127 21 H 3.430604 4.574569 4.802751 3.995275 2.602739 22 Br 3.321732 4.625925 5.413258 5.170785 4.041867 16 17 18 19 20 16 H 0.000000 17 H 2.474837 0.000000 18 H 4.298606 2.487653 0.000000 19 H 4.959723 4.302386 2.487538 0.000000 20 H 4.297063 4.962642 4.300530 2.475376 0.000000 21 H 2.339593 4.664813 5.868360 5.534430 3.786282 22 Br 4.312131 6.084251 6.449829 5.246583 3.007575 21 22 21 H 0.000000 22 Br 2.499663 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171080 -0.124237 -0.435512 2 6 0 0.954036 -1.058951 0.518932 3 6 0 2.448603 -1.044907 0.200300 4 8 0 3.191593 -0.349800 1.072202 5 1 0 4.115984 -0.397521 0.759021 6 8 0 2.901941 -1.648429 -0.751418 7 1 0 0.780350 -0.766008 1.556389 8 8 0 0.486683 -2.382796 0.351939 9 1 0 0.973781 -2.743938 -0.411674 10 6 0 -1.311267 -0.120528 -0.180338 11 6 0 -1.856808 0.449035 0.978285 12 6 0 -3.226663 0.380691 1.219105 13 6 0 -4.070842 -0.254798 0.304125 14 6 0 -3.536199 -0.818654 -0.853748 15 6 0 -2.163044 -0.750198 -1.094275 16 1 0 -1.749860 -1.193822 -1.996686 17 1 0 -4.185354 -1.310555 -1.572941 18 1 0 -5.139892 -0.304295 0.492177 19 1 0 -3.638010 0.829110 2.119318 20 1 0 -1.206585 0.968925 1.676477 21 1 0 0.392207 -0.419379 -1.462377 22 35 0 0.930350 1.726885 -0.299507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9265536 0.4074992 0.3250072 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.90148 -61.86330 -56.38368 -56.37986 -56.37976 Alpha occ. eigenvalues -- -19.21778 -19.16507 -19.16125 -10.33898 -10.27046 Alpha occ. eigenvalues -- -10.26054 -10.20902 -10.19873 -10.19694 -10.19663 Alpha occ. eigenvalues -- -10.19625 -10.19600 -8.57378 -6.52728 -6.51478 Alpha occ. eigenvalues -- -6.51468 -2.64290 -2.63943 -2.63937 -2.62939 Alpha occ. eigenvalues -- -2.62939 -1.12811 -1.05064 -1.02875 -0.86872 Alpha occ. eigenvalues -- -0.82293 -0.75311 -0.74952 -0.73865 -0.67292 Alpha occ. eigenvalues -- -0.62167 -0.61091 -0.58616 -0.55158 -0.51832 Alpha occ. eigenvalues -- -0.50705 -0.48985 -0.47674 -0.45877 -0.45071 Alpha occ. eigenvalues -- -0.44033 -0.42893 -0.42594 -0.41409 -0.38445 Alpha occ. eigenvalues -- -0.36774 -0.36146 -0.35193 -0.34673 -0.33676 Alpha occ. eigenvalues -- -0.30749 -0.29330 -0.28131 -0.27212 -0.25600 Alpha occ. eigenvalues -- -0.24844 Alpha virt. eigenvalues -- -0.03597 -0.01114 -0.00636 0.01834 0.06207 Alpha virt. eigenvalues -- 0.08483 0.09501 0.11255 0.12557 0.14523 Alpha virt. eigenvalues -- 0.15200 0.15802 0.18466 0.19065 0.20079 Alpha virt. eigenvalues -- 0.21072 0.23426 0.23578 0.28353 0.29837 Alpha virt. eigenvalues -- 0.31048 0.31722 0.32544 0.33842 0.36425 Alpha virt. eigenvalues -- 0.42494 0.43943 0.44908 0.46794 0.47175 Alpha virt. eigenvalues -- 0.49081 0.50079 0.50611 0.52047 0.53704 Alpha virt. eigenvalues -- 0.54966 0.55451 0.56078 0.57205 0.57774 Alpha virt. eigenvalues -- 0.58925 0.59277 0.60857 0.61436 0.61502 Alpha virt. eigenvalues -- 0.62980 0.64551 0.66356 0.67980 0.70084 Alpha virt. eigenvalues -- 0.73374 0.73849 0.75785 0.77577 0.79759 Alpha virt. eigenvalues -- 0.80682 0.82271 0.83100 0.83220 0.83847 Alpha virt. eigenvalues -- 0.85308 0.85580 0.87832 0.88936 0.89883 Alpha virt. eigenvalues -- 0.91287 0.93748 0.94269 0.95518 0.97746 Alpha virt. eigenvalues -- 0.99171 1.00558 1.01373 1.04961 1.06335 Alpha virt. eigenvalues -- 1.08382 1.10082 1.12124 1.12515 1.16256 Alpha virt. eigenvalues -- 1.17904 1.20834 1.24085 1.26625 1.30129 Alpha virt. eigenvalues -- 1.35505 1.38139 1.40098 1.42095 1.42362 Alpha virt. eigenvalues -- 1.45232 1.46652 1.47997 1.48744 1.50363 Alpha virt. eigenvalues -- 1.51608 1.54482 1.59637 1.62708 1.63579 Alpha virt. eigenvalues -- 1.69463 1.70972 1.75069 1.77553 1.80471 Alpha virt. eigenvalues -- 1.81289 1.82302 1.83212 1.85599 1.86921 Alpha virt. eigenvalues -- 1.89305 1.91138 1.92571 1.93956 1.97111 Alpha virt. eigenvalues -- 1.98304 2.00891 2.03665 2.04776 2.06511 Alpha virt. eigenvalues -- 2.13223 2.14058 2.15486 2.17180 2.20464 Alpha virt. eigenvalues -- 2.23690 2.26232 2.29446 2.31156 2.31712 Alpha virt. eigenvalues -- 2.35018 2.37581 2.42041 2.45360 2.48750 Alpha virt. eigenvalues -- 2.54973 2.57456 2.58730 2.61549 2.64840 Alpha virt. eigenvalues -- 2.68515 2.71626 2.72124 2.74246 2.74901 Alpha virt. eigenvalues -- 2.78194 2.81943 2.91321 2.92927 2.96585 Alpha virt. eigenvalues -- 3.05218 3.08009 3.40430 3.80631 3.84172 Alpha virt. eigenvalues -- 4.08463 4.11376 4.13980 4.19719 4.29665 Alpha virt. eigenvalues -- 4.31804 4.33915 4.41283 4.62065 4.70119 Alpha virt. eigenvalues -- 8.66562 73.72998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343192 0.278593 -0.025113 -0.000535 -0.000339 -0.003862 2 C 0.278593 5.033301 0.279305 -0.071683 0.009073 -0.075165 3 C -0.025113 0.279305 4.450246 0.260239 -0.004237 0.534574 4 O -0.000535 -0.071683 0.260239 8.219182 0.214898 -0.083291 5 H -0.000339 0.009073 -0.004237 0.214898 0.354069 0.009578 6 O -0.003862 -0.075165 0.534574 -0.083291 0.009578 8.071645 7 H -0.049902 0.361305 -0.036548 0.004384 -0.000426 0.003164 8 O -0.054445 0.262948 -0.024348 0.001126 -0.000150 -0.012196 9 H -0.000877 -0.037969 -0.009077 0.000855 -0.000092 0.026751 10 C 0.312099 -0.039154 0.004925 -0.000125 0.000008 0.000078 11 C -0.063577 -0.005563 0.000132 -0.000004 0.000000 0.000000 12 C 0.006273 0.000106 0.000001 0.000000 0.000000 0.000000 13 C 0.000386 0.000018 0.000000 0.000000 0.000000 0.000000 14 C 0.006798 -0.000204 0.000000 0.000000 0.000000 0.000000 15 C -0.042752 -0.001152 -0.000062 0.000000 0.000000 -0.000008 16 H -0.010682 0.000155 -0.000023 0.000000 0.000000 -0.000001 17 H -0.000187 0.000001 0.000000 0.000000 0.000000 0.000000 18 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000184 -0.000001 0.000000 0.000000 0.000000 0.000000 20 H -0.009660 -0.000075 -0.000070 -0.000005 0.000000 0.000000 21 H 0.340709 -0.038592 -0.007621 0.000189 -0.000027 0.006525 22 Br 0.226783 -0.047887 0.005875 -0.001519 0.000610 -0.000990 7 8 9 10 11 12 1 C -0.049902 -0.054445 -0.000877 0.312099 -0.063577 0.006273 2 C 0.361305 0.262948 -0.037969 -0.039154 -0.005563 0.000106 3 C -0.036548 -0.024348 -0.009077 0.004925 0.000132 0.000001 4 O 0.004384 0.001126 0.000855 -0.000125 -0.000004 0.000000 5 H -0.000426 -0.000150 -0.000092 0.000008 0.000000 0.000000 6 O 0.003164 -0.012196 0.026751 0.000078 0.000000 0.000000 7 H 0.563144 -0.039627 0.006889 -0.007357 0.003870 -0.000074 8 O -0.039627 8.238255 0.230327 0.000371 -0.000831 -0.000031 9 H 0.006889 0.230327 0.373092 -0.000997 0.000012 -0.000001 10 C -0.007357 0.000371 -0.000997 4.685490 0.534474 -0.016205 11 C 0.003870 -0.000831 0.000012 0.534474 4.971171 0.527757 12 C -0.000074 -0.000031 -0.000001 -0.016205 0.527757 4.859652 13 C 0.000000 0.000013 -0.000001 -0.034081 -0.035412 0.545423 14 C -0.000003 -0.000030 -0.000002 -0.019312 -0.046091 -0.025769 15 C 0.000260 0.003979 0.000270 0.542125 -0.044112 -0.045220 16 H 0.000009 0.000297 0.000075 -0.044582 0.006137 0.000339 17 H 0.000000 -0.000002 0.000000 0.003829 0.000823 0.004514 18 H 0.000000 0.000000 0.000000 0.000690 0.004742 -0.042644 19 H 0.000004 0.000000 0.000000 0.003454 -0.039130 0.358177 20 H 0.002121 0.000030 0.000001 -0.044741 0.355601 -0.040787 21 H 0.005941 -0.000591 0.003987 -0.037758 0.005324 -0.000155 22 Br 0.004118 0.002838 0.000001 -0.046808 -0.010177 0.000046 13 14 15 16 17 18 1 C 0.000386 0.006798 -0.042752 -0.010682 -0.000187 0.000007 2 C 0.000018 -0.000204 -0.001152 0.000155 0.000001 0.000000 3 C 0.000000 0.000000 -0.000062 -0.000023 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 -0.000008 -0.000001 0.000000 0.000000 7 H 0.000000 -0.000003 0.000260 0.000009 0.000000 0.000000 8 O 0.000013 -0.000030 0.003979 0.000297 -0.000002 0.000000 9 H -0.000001 -0.000002 0.000270 0.000075 0.000000 0.000000 10 C -0.034081 -0.019312 0.542125 -0.044582 0.003829 0.000690 11 C -0.035412 -0.046091 -0.044112 0.006137 0.000823 0.004742 12 C 0.545423 -0.025769 -0.045220 0.000339 0.004514 -0.042644 13 C 4.847181 0.553057 -0.036660 0.004768 -0.042470 0.359418 14 C 0.553057 4.860013 0.523058 -0.043054 0.357541 -0.042759 15 C -0.036660 0.523058 4.949184 0.353219 -0.039095 0.004764 16 H 0.004768 -0.043054 0.353219 0.600798 -0.005567 -0.000176 17 H -0.042470 0.357541 -0.039095 -0.005567 0.590959 -0.005502 18 H 0.359418 -0.042759 0.004764 -0.000176 -0.005502 0.592198 19 H -0.042200 0.004456 0.000921 0.000017 -0.000183 -0.005402 20 H 0.004470 0.000412 0.005523 -0.000169 0.000017 -0.000170 21 H 0.000008 0.000140 -0.005031 0.007464 -0.000012 0.000000 22 Br 0.000026 -0.000194 0.002804 0.000064 0.000003 0.000000 19 20 21 22 1 C -0.000184 -0.009660 0.340709 0.226783 2 C -0.000001 -0.000075 -0.038592 -0.047887 3 C 0.000000 -0.000070 -0.007621 0.005875 4 O 0.000000 -0.000005 0.000189 -0.001519 5 H 0.000000 0.000000 -0.000027 0.000610 6 O 0.000000 0.000000 0.006525 -0.000990 7 H 0.000004 0.002121 0.005941 0.004118 8 O 0.000000 0.000030 -0.000591 0.002838 9 H 0.000000 0.000001 0.003987 0.000001 10 C 0.003454 -0.044741 -0.037758 -0.046808 11 C -0.039130 0.355601 0.005324 -0.010177 12 C 0.358177 -0.040787 -0.000155 0.000046 13 C -0.042200 0.004470 0.000008 0.000026 14 C 0.004456 0.000412 0.000140 -0.000194 15 C 0.000921 0.005523 -0.005031 0.002804 16 H 0.000017 -0.000169 0.007464 0.000064 17 H -0.000183 0.000017 -0.000012 0.000003 18 H -0.005402 -0.000170 0.000000 0.000000 19 H 0.589085 -0.005184 0.000002 0.000001 20 H -0.005184 0.577979 0.000151 0.008891 21 H 0.000002 0.000151 0.565930 -0.036231 22 Br 0.000001 0.008891 -0.036231 35.033117 Mulliken charges: 1 1 C -0.252723 2 C 0.092641 3 C 0.571803 4 O -0.543710 5 H 0.417036 6 O -0.476802 7 H 0.178728 8 O -0.607932 9 H 0.406755 10 C 0.203577 11 C -0.165144 12 C -0.131402 13 C -0.123944 14 C -0.128059 15 C -0.172015 16 H 0.130912 17 H 0.135333 18 H 0.134834 19 H 0.136167 20 H 0.145666 21 H 0.189649 22 Br -0.141370 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063074 2 C 0.271369 3 C 0.571803 4 O -0.126674 6 O -0.476802 8 O -0.201177 10 C 0.203577 11 C -0.019478 12 C 0.004765 13 C 0.010890 14 C 0.007274 15 C -0.041102 22 Br -0.141370 Electronic spatial extent (au): = 3311.5131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2092 Y= -0.2607 Z= 0.2746 Tot= 0.4326 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.2199 YY= -92.0140 ZZ= -84.7504 XY= 1.1784 XZ= 3.2189 YZ= 4.1276 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.1082 YY= -8.6859 ZZ= -1.4223 XY= 1.1784 XZ= 3.2189 YZ= 4.1276 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 68.6153 YYY= 43.2201 ZZZ= -6.6981 XYY= 21.9787 XXY= 13.1831 XXZ= 17.9901 XZZ= 7.3203 YZZ= 11.9951 YYZ= -8.0428 XYZ= -14.8635 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2330.3642 YYYY= -834.6500 ZZZZ= -376.7055 XXXY= 70.5501 XXXZ= 58.2258 YYYX= 27.1586 YYYZ= 9.4976 ZZZX= -6.8800 ZZZY= -1.5905 XXYY= -641.1164 XXZZ= -528.8190 YYZZ= -206.8575 XXYZ= -2.4892 YYXZ= 12.1433 ZZXY= 11.4112 N-N= 1.103828455424D+03 E-N=-9.680401389971D+03 KE= 3.124779036818D+03 B after Tr= -0.021606 0.103627 -0.102424 Rot= 0.999506 -0.024817 -0.010650 -0.016073 Ang= -3.60 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 O,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 O,2,B7,1,A6,3,D5,0 H,8,B8,2,A7,1,D6,0 C,1,B9,2,A8,3,D7,0 C,10,B10,1,A9,2,D8,0 C,11,B11,10,A10,1,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,10,B14,11,A13,12,D12,0 H,15,B15,10,A14,11,D13,0 H,14,B16,13,A15,12,D14,0 H,13,B17,14,A16,15,D15,0 H,12,B18,13,A17,14,D16,0 H,11,B19,12,A18,13,D17,0 H,1,B20,2,A19,3,D18,0 Br,1,B21,2,A20,3,D19,0 Variables: B1=1.54844206 B2=1.52821932 B3=1.3399331 B4=0.97716789 B5=1.21471012 B6=1.09192473 B7=1.41381442 B8=0.97508614 B9=1.50415458 B10=1.40157896 B11=1.39254026 B12=1.39773833 B13=1.39443417 B14=1.39903167 B15=1.08713782 B16=1.08655788 B17=1.08659215 B18=1.08658528 B19=1.08653059 B20=1.09108034 B21=2.0054035 A1=111.12737295 A2=114.29180674 A3=106.89777997 A4=121.58613089 A5=110.07600054 A6=108.98277359 A7=105.9124557 A8=113.28033112 A9=121.65688597 A10=120.39158919 A11=120.21382073 A12=119.7252492 A13=119.07435834 A14=119.6383933 A15=120.23887636 A16=120.16606307 A17=120.08761315 A18=120.06931286 A19=108.32131511 A20=108.90273105 D1=104.99918458 D2=-178.93119099 D3=-76.67730971 D4=122.825629 D5=-118.76849178 D6=83.9573367 D7=178.94567506 D8=69.41980854 D9=-176.87535799 D10=-0.15525273 D11=-0.12778763 D12=0.41116631 D13=179.91389443 D14=-179.71177189 D15=179.82234029 D16=179.50420221 D17=178.20169927 D18=55.2091008 D19=-56.94143048 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C9H9Br1O3\BESSELMAN\08-Aug-2 018\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H9O3Br R,R unob served\\0,1\C,-0.0124768804,-0.1101325757,0.1039013303\C,-0.0286951127 ,-0.0935939426,1.6521701189\C,1.3852912704,0.039355513,2.2164583756\O, 1.673733062,1.255228374,2.7000648549\H,2.5988171095,1.2241939337,3.013 2955342\O,2.1515443028,-0.9028502857,2.2414623671\H,-0.6630570207,0.71 9190551,2.011705868\O,-0.5700145857,-1.313214796,2.1194702481\H,0.1697 971816,-1.9483566063,2.1276196386\C,-1.3798809105,-0.2649436913,-0.503 3224627\C,-2.337299156,0.7560169147,-0.4297470969\C,-3.6165355006,0.56 05975999,-0.9440758346\C,-3.955936752,-0.656389615,-1.5419230923\C,-3. 0069555084,-1.6747838352,-1.6241086359\C,-1.7251041212,-1.4784092456,- 1.1079809682\H,-0.9891661676,-2.2760664165,-1.1712818473\H,-3.26037362 58,-2.6224750625,-2.091300904\H,-4.9536318054,-0.8058681691,-1.9455853 796\H,-4.3489256093,1.3610186283,-0.8840884803\H,-2.0669434498,1.71290 79737,0.0082209585\H,0.655458066,-0.9082980835,-0.2235907121\Br,0.8835 417531,1.5588727436,-0.5542894147\\Version=EM64L-G09RevD.01\State=1-A\ HF=-3145.7566246\RMSD=3.357e-09\RMSF=1.642e-05\Dipole=-0.1436225,-0.03 15046,0.0857234\Quadrupole=2.3105048,-0.1629838,-2.147521,1.3703128,5. 767432,5.0430503\PG=C01 [X(C9H9Br1O3)]\\@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 43 minutes 42.4 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Aug 8 06:38:10 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/286358/Gau-9488.chk" ----------------------- C9H9O3Br R,R unobserved ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0094792067,-0.0889365258,0.0852281542 C,0,-0.025697439,-0.0723978927,1.6334969428 C,0,1.3882889441,0.0605515629,2.1977851995 O,0,1.6767307357,1.2764244239,2.6813916789 H,0,2.6018147832,1.2453899836,2.9946223582 O,0,2.1545419765,-0.8816542358,2.2227891911 H,0,-0.660059347,0.7403866009,1.993032692 O,0,-0.5670169119,-1.2920187461,2.1007970721 H,0,0.1727948553,-1.9271605564,2.1089464626 C,0,-1.3768832368,-0.2437476414,-0.5219956388 C,0,-2.3343014823,0.7772129646,-0.448420273 C,0,-3.6135378269,0.5817936498,-0.9627490106 C,0,-3.9529390783,-0.6351935651,-1.5605962683 C,0,-3.0039578347,-1.6535877852,-1.6427818119 C,0,-1.7221064475,-1.4572131957,-1.1266541443 H,0,-0.9861684939,-2.2548703666,-1.1899550234 H,0,-3.2573759521,-2.6012790126,-2.10997408 H,0,-4.9506341317,-0.7846721192,-1.9642585556 H,0,-4.3459279356,1.3822146782,-0.9027616564 H,0,-2.0639457761,1.7341040236,-0.0104522176 H,0,0.6584557397,-0.8871020336,-0.2422638881 Br,0,0.8865394269,1.5800687935,-0.5729625907 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5484 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.5042 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0911 calculate D2E/DX2 analytically ! ! R4 R(1,22) 2.0054 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5282 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0919 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.4138 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3399 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.2147 calculate D2E/DX2 analytically ! ! R10 R(4,5) 0.9772 calculate D2E/DX2 analytically ! ! R11 R(8,9) 0.9751 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4016 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.399 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.3925 calculate D2E/DX2 analytically ! ! R15 R(11,20) 1.0865 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3977 calculate D2E/DX2 analytically ! ! R17 R(12,19) 1.0866 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.3944 calculate D2E/DX2 analytically ! ! R19 R(13,18) 1.0866 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.3957 calculate D2E/DX2 analytically ! ! R21 R(14,17) 1.0866 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.0871 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 113.2803 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 108.3213 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 108.9027 calculate D2E/DX2 analytically ! ! A4 A(10,1,21) 111.1038 calculate D2E/DX2 analytically ! ! A5 A(10,1,22) 111.0598 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 103.6971 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.1274 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 110.076 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 108.9828 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 110.5604 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 107.8943 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 108.1105 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.2918 calculate D2E/DX2 analytically ! ! A14 A(2,3,6) 121.5861 calculate D2E/DX2 analytically ! ! A15 A(4,3,6) 124.0991 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 106.8978 calculate D2E/DX2 analytically ! ! A17 A(2,8,9) 105.9125 calculate D2E/DX2 analytically ! ! A18 A(1,10,11) 121.6569 calculate D2E/DX2 analytically ! ! A19 A(1,10,15) 119.214 calculate D2E/DX2 analytically ! ! A20 A(11,10,15) 119.0744 calculate D2E/DX2 analytically ! ! A21 A(10,11,12) 120.3916 calculate D2E/DX2 analytically ! ! A22 A(10,11,20) 119.5189 calculate D2E/DX2 analytically ! ! A23 A(12,11,20) 120.0693 calculate D2E/DX2 analytically ! ! A24 A(11,12,13) 120.2138 calculate D2E/DX2 analytically ! ! A25 A(11,12,19) 119.6975 calculate D2E/DX2 analytically ! ! A26 A(13,12,19) 120.0876 calculate D2E/DX2 analytically ! ! A27 A(12,13,14) 119.7252 calculate D2E/DX2 analytically ! ! A28 A(12,13,18) 120.1079 calculate D2E/DX2 analytically ! ! A29 A(14,13,18) 120.1661 calculate D2E/DX2 analytically ! ! A30 A(13,14,15) 120.031 calculate D2E/DX2 analytically ! ! A31 A(13,14,17) 120.2389 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 119.7299 calculate D2E/DX2 analytically ! ! A33 A(10,15,14) 120.5626 calculate D2E/DX2 analytically ! ! A34 A(10,15,16) 119.6384 calculate D2E/DX2 analytically ! ! A35 A(14,15,16) 119.7984 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 178.9457 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,7) -58.2287 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,8) 60.1772 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) 55.2091 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,7) 178.0347 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,8) -63.5594 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -56.9414 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,7) 65.8842 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,8) -175.7099 calculate D2E/DX2 analytically ! ! D10 D(2,1,10,11) 69.4198 calculate D2E/DX2 analytically ! ! D11 D(2,1,10,15) -107.863 calculate D2E/DX2 analytically ! ! D12 D(21,1,10,11) -168.3809 calculate D2E/DX2 analytically ! ! D13 D(21,1,10,15) 14.3363 calculate D2E/DX2 analytically ! ! D14 D(22,1,10,11) -53.509 calculate D2E/DX2 analytically ! ! D15 D(22,1,10,15) 129.2082 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 104.9992 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,6) -76.6773 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -17.5469 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,6) 160.7766 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,4) -135.5801 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,6) 42.7434 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,9) 83.9573 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,9) -36.8142 calculate D2E/DX2 analytically ! ! D24 D(7,2,8,9) -156.4103 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -178.9312 calculate D2E/DX2 analytically ! ! D26 D(6,3,4,5) 2.7935 calculate D2E/DX2 analytically ! ! D27 D(1,10,11,12) -176.8754 calculate D2E/DX2 analytically ! ! D28 D(1,10,11,20) 4.7587 calculate D2E/DX2 analytically ! ! D29 D(15,10,11,12) 0.4112 calculate D2E/DX2 analytically ! ! D30 D(15,10,11,20) -177.9548 calculate D2E/DX2 analytically ! ! D31 D(1,10,15,14) 176.9641 calculate D2E/DX2 analytically ! ! D32 D(1,10,15,16) -2.7324 calculate D2E/DX2 analytically ! ! D33 D(11,10,15,14) -0.3896 calculate D2E/DX2 analytically ! ! D34 D(11,10,15,16) 179.9139 calculate D2E/DX2 analytically ! ! D35 D(10,11,12,13) -0.1553 calculate D2E/DX2 analytically ! ! D36 D(10,11,12,19) -179.7887 calculate D2E/DX2 analytically ! ! D37 D(20,11,12,13) 178.2017 calculate D2E/DX2 analytically ! ! D38 D(20,11,12,19) -1.4317 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,14) -0.1278 calculate D2E/DX2 analytically ! ! D40 D(11,12,13,18) -179.8006 calculate D2E/DX2 analytically ! ! D41 D(19,12,13,14) 179.5042 calculate D2E/DX2 analytically ! ! D42 D(19,12,13,18) -0.1687 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,15) 0.1497 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,17) -179.7118 calculate D2E/DX2 analytically ! ! D45 D(18,13,14,15) 179.8223 calculate D2E/DX2 analytically ! ! D46 D(18,13,14,17) -0.0391 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,10) 0.1114 calculate D2E/DX2 analytically ! ! D48 D(13,14,15,16) 179.8074 calculate D2E/DX2 analytically ! ! D49 D(17,14,15,10) 179.9736 calculate D2E/DX2 analytically ! ! D50 D(17,14,15,16) -0.3304 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009479 -0.088937 0.085228 2 6 0 -0.025697 -0.072398 1.633497 3 6 0 1.388289 0.060552 2.197785 4 8 0 1.676731 1.276424 2.681392 5 1 0 2.601815 1.245390 2.994622 6 8 0 2.154542 -0.881654 2.222789 7 1 0 -0.660059 0.740387 1.993033 8 8 0 -0.567017 -1.292019 2.100797 9 1 0 0.172795 -1.927161 2.108946 10 6 0 -1.376883 -0.243748 -0.521996 11 6 0 -2.334301 0.777213 -0.448420 12 6 0 -3.613538 0.581794 -0.962749 13 6 0 -3.952939 -0.635194 -1.560596 14 6 0 -3.003958 -1.653588 -1.642782 15 6 0 -1.722106 -1.457213 -1.126654 16 1 0 -0.986168 -2.254870 -1.189955 17 1 0 -3.257376 -2.601279 -2.109974 18 1 0 -4.950634 -0.784672 -1.964259 19 1 0 -4.345928 1.382215 -0.902762 20 1 0 -2.063946 1.734104 -0.010452 21 1 0 0.658456 -0.887102 -0.242264 22 35 0 0.886539 1.580069 -0.572963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548442 0.000000 3 C 2.537518 1.528219 0.000000 4 O 3.383427 2.411569 1.339933 0.000000 5 H 4.130842 3.239297 1.873883 0.977168 0.000000 6 O 3.143335 2.399084 1.214710 2.257415 2.306533 7 H 2.179621 1.091925 2.167909 2.494346 3.449353 8 O 2.412628 1.413814 2.379511 3.459537 4.156785 9 H 2.740023 1.924992 2.331591 3.585035 4.092632 10 C 1.504155 2.549747 3.890499 4.679441 5.514904 11 C 2.537675 3.222712 4.623168 5.112075 6.036470 12 C 3.812791 4.476724 5.939608 6.461363 7.398091 13 C 4.307901 5.093348 6.567968 7.303556 8.200696 14 C 3.794872 4.701510 6.081123 7.013722 7.831620 15 C 2.504782 3.523344 4.798965 5.790171 6.556316 16 H 2.696532 3.695615 4.740887 5.877789 6.529635 17 H 4.656137 5.554508 6.871996 7.895516 8.670864 18 H 5.394391 6.140536 7.630135 8.351775 9.260191 19 H 4.684570 5.216598 6.651423 7.009263 7.967399 20 H 2.748357 3.181269 4.426626 4.631215 5.571233 21 H 1.091080 2.156452 2.717452 3.776969 4.336081 22 Br 2.005404 2.903668 3.199645 3.362651 3.972637 6 7 8 9 10 6 O 0.000000 7 H 3.256652 0.000000 8 O 2.755025 2.037386 0.000000 9 H 2.243516 2.796943 0.975086 0.000000 10 C 4.517935 2.794231 2.938332 3.486723 0.000000 11 C 5.480594 2.960597 3.728743 4.487682 1.401579 12 C 6.749821 4.181487 4.709329 5.483291 2.424542 13 C 7.188607 5.036224 5.030078 5.670662 2.804993 14 C 6.492198 4.944100 4.481495 4.923623 2.427176 15 C 5.155428 3.961040 3.431904 3.778970 1.399032 16 H 4.837004 4.382844 3.454247 3.511886 2.154865 17 H 7.142745 5.894697 5.165538 5.479033 3.408208 18 H 8.247685 6.032826 5.999848 6.644231 3.891583 19 H 7.559780 4.731088 5.518429 6.359340 3.406459 20 H 5.442903 2.640516 3.981908 4.785365 2.155372 21 H 2.883538 3.063291 2.675009 2.616444 2.152849 22 Br 3.934989 3.111489 4.184579 4.472441 2.907230 11 12 13 14 15 11 C 0.000000 12 C 1.392540 0.000000 13 C 2.419053 1.397738 0.000000 14 C 2.789934 2.414739 1.394434 0.000000 15 C 2.414010 2.786023 2.416741 1.395741 0.000000 16 H 3.400127 3.873158 3.400361 2.153617 1.087138 17 H 3.876472 3.402195 2.156645 1.086558 2.152407 18 H 3.403299 2.158258 1.086592 2.155901 3.402541 19 H 2.149208 1.086585 2.158037 3.400678 3.872585 20 H 1.086531 2.153120 3.403647 3.876155 3.398127 21 H 3.430604 4.574569 4.802751 3.995275 2.602739 22 Br 3.321732 4.625925 5.413258 5.170785 4.041867 16 17 18 19 20 16 H 0.000000 17 H 2.474837 0.000000 18 H 4.298606 2.487653 0.000000 19 H 4.959723 4.302386 2.487538 0.000000 20 H 4.297063 4.962642 4.300530 2.475376 0.000000 21 H 2.339593 4.664813 5.868360 5.534430 3.786282 22 Br 4.312131 6.084251 6.449829 5.246583 3.007575 21 22 21 H 0.000000 22 Br 2.499663 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171080 -0.124237 -0.435512 2 6 0 0.954036 -1.058951 0.518932 3 6 0 2.448603 -1.044907 0.200300 4 8 0 3.191593 -0.349800 1.072202 5 1 0 4.115984 -0.397521 0.759021 6 8 0 2.901941 -1.648429 -0.751418 7 1 0 0.780350 -0.766008 1.556389 8 8 0 0.486683 -2.382796 0.351939 9 1 0 0.973781 -2.743938 -0.411674 10 6 0 -1.311267 -0.120528 -0.180338 11 6 0 -1.856808 0.449035 0.978285 12 6 0 -3.226663 0.380691 1.219105 13 6 0 -4.070842 -0.254798 0.304125 14 6 0 -3.536199 -0.818654 -0.853748 15 6 0 -2.163044 -0.750198 -1.094275 16 1 0 -1.749860 -1.193822 -1.996686 17 1 0 -4.185354 -1.310555 -1.572941 18 1 0 -5.139892 -0.304295 0.492177 19 1 0 -3.638010 0.829110 2.119318 20 1 0 -1.206585 0.968925 1.676477 21 1 0 0.392207 -0.419379 -1.462377 22 35 0 0.930350 1.726885 -0.299507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9265536 0.4074992 0.3250072 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1103.8284554244 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. NBasis= 228 RedAO= T EigKep= 4.69D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/286358/Gau-9488.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. SCF Done: E(RB3LYP) = -3145.75662460 A.U. after 1 cycles NFock= 1 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: 1 228 NBasis= 228 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 228 NOA= 61 NOB= 61 NVA= 167 NVB= 167 **** Warning!!: The largest alpha MO coefficient is 0.19756815D+02 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 2 centers at a time, making 12 passes. Estimated number of processors is: 10 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.48D-14 1.45D-09 XBig12= 1.52D+02 6.33D+00. AX will form 36 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 68 vectors produced by pass 1 Test12= 1.48D-14 1.45D-09 XBig12= 2.11D+01 9.43D-01. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 66 vectors produced by pass 2 Test12= 1.48D-14 1.45D-09 XBig12= 2.11D-01 5.66D-02. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 66 vectors produced by pass 3 Test12= 1.48D-14 1.45D-09 XBig12= 8.72D-04 4.18D-03. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 66 vectors produced by pass 4 Test12= 1.48D-14 1.45D-09 XBig12= 2.15D-06 1.26D-04. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 53 vectors produced by pass 5 Test12= 1.48D-14 1.45D-09 XBig12= 2.11D-09 5.25D-06. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 10 vectors produced by pass 6 Test12= 1.48D-14 1.45D-09 XBig12= 1.74D-12 1.27D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 1.45D-09 XBig12= 1.63D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 401 with 69 vectors. Isotropic polarizability for W= 0.000000 115.68 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. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.90148 -61.86330 -56.38368 -56.37986 -56.37976 Alpha occ. eigenvalues -- -19.21778 -19.16507 -19.16125 -10.33898 -10.27046 Alpha occ. eigenvalues -- -10.26054 -10.20902 -10.19873 -10.19694 -10.19663 Alpha occ. eigenvalues -- -10.19625 -10.19600 -8.57378 -6.52728 -6.51478 Alpha occ. eigenvalues -- -6.51468 -2.64290 -2.63943 -2.63937 -2.62939 Alpha occ. eigenvalues -- -2.62939 -1.12811 -1.05064 -1.02875 -0.86872 Alpha occ. eigenvalues -- -0.82293 -0.75311 -0.74952 -0.73865 -0.67292 Alpha occ. eigenvalues -- -0.62167 -0.61091 -0.58616 -0.55158 -0.51832 Alpha occ. eigenvalues -- -0.50705 -0.48985 -0.47674 -0.45877 -0.45071 Alpha occ. eigenvalues -- -0.44033 -0.42893 -0.42594 -0.41409 -0.38445 Alpha occ. eigenvalues -- -0.36774 -0.36146 -0.35193 -0.34673 -0.33676 Alpha occ. eigenvalues -- -0.30749 -0.29330 -0.28131 -0.27212 -0.25600 Alpha occ. eigenvalues -- -0.24844 Alpha virt. eigenvalues -- -0.03597 -0.01114 -0.00636 0.01834 0.06207 Alpha virt. eigenvalues -- 0.08483 0.09501 0.11255 0.12557 0.14523 Alpha virt. eigenvalues -- 0.15200 0.15802 0.18466 0.19064 0.20079 Alpha virt. eigenvalues -- 0.21072 0.23426 0.23578 0.28353 0.29837 Alpha virt. eigenvalues -- 0.31048 0.31722 0.32544 0.33842 0.36425 Alpha virt. eigenvalues -- 0.42494 0.43943 0.44908 0.46794 0.47175 Alpha virt. eigenvalues -- 0.49081 0.50079 0.50611 0.52047 0.53704 Alpha virt. eigenvalues -- 0.54966 0.55451 0.56078 0.57205 0.57774 Alpha virt. eigenvalues -- 0.58925 0.59277 0.60857 0.61436 0.61502 Alpha virt. eigenvalues -- 0.62980 0.64551 0.66356 0.67980 0.70084 Alpha virt. eigenvalues -- 0.73374 0.73849 0.75785 0.77577 0.79759 Alpha virt. eigenvalues -- 0.80682 0.82271 0.83100 0.83220 0.83847 Alpha virt. eigenvalues -- 0.85308 0.85580 0.87832 0.88936 0.89883 Alpha virt. eigenvalues -- 0.91287 0.93748 0.94269 0.95518 0.97746 Alpha virt. eigenvalues -- 0.99171 1.00558 1.01373 1.04961 1.06335 Alpha virt. eigenvalues -- 1.08382 1.10082 1.12124 1.12515 1.16256 Alpha virt. eigenvalues -- 1.17904 1.20834 1.24085 1.26625 1.30129 Alpha virt. eigenvalues -- 1.35505 1.38139 1.40098 1.42095 1.42362 Alpha virt. eigenvalues -- 1.45232 1.46652 1.47997 1.48744 1.50363 Alpha virt. eigenvalues -- 1.51608 1.54482 1.59637 1.62708 1.63579 Alpha virt. eigenvalues -- 1.69463 1.70972 1.75069 1.77553 1.80471 Alpha virt. eigenvalues -- 1.81289 1.82302 1.83212 1.85599 1.86921 Alpha virt. eigenvalues -- 1.89305 1.91138 1.92571 1.93956 1.97111 Alpha virt. eigenvalues -- 1.98304 2.00891 2.03665 2.04776 2.06511 Alpha virt. eigenvalues -- 2.13223 2.14058 2.15486 2.17180 2.20464 Alpha virt. eigenvalues -- 2.23690 2.26232 2.29446 2.31156 2.31712 Alpha virt. eigenvalues -- 2.35018 2.37581 2.42041 2.45360 2.48750 Alpha virt. eigenvalues -- 2.54973 2.57456 2.58730 2.61549 2.64840 Alpha virt. eigenvalues -- 2.68515 2.71626 2.72124 2.74246 2.74901 Alpha virt. eigenvalues -- 2.78194 2.81943 2.91321 2.92927 2.96585 Alpha virt. eigenvalues -- 3.05218 3.08009 3.40430 3.80631 3.84172 Alpha virt. eigenvalues -- 4.08463 4.11376 4.13980 4.19719 4.29665 Alpha virt. eigenvalues -- 4.31804 4.33915 4.41283 4.62065 4.70119 Alpha virt. eigenvalues -- 8.66562 73.72998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343192 0.278593 -0.025113 -0.000535 -0.000339 -0.003862 2 C 0.278593 5.033302 0.279305 -0.071683 0.009073 -0.075165 3 C -0.025113 0.279305 4.450246 0.260239 -0.004237 0.534574 4 O -0.000535 -0.071683 0.260239 8.219182 0.214898 -0.083291 5 H -0.000339 0.009073 -0.004237 0.214898 0.354069 0.009578 6 O -0.003862 -0.075165 0.534574 -0.083291 0.009578 8.071645 7 H -0.049902 0.361305 -0.036548 0.004384 -0.000426 0.003164 8 O -0.054445 0.262948 -0.024348 0.001126 -0.000150 -0.012196 9 H -0.000877 -0.037969 -0.009077 0.000855 -0.000092 0.026751 10 C 0.312099 -0.039154 0.004925 -0.000125 0.000008 0.000078 11 C -0.063577 -0.005563 0.000132 -0.000004 0.000000 0.000000 12 C 0.006273 0.000106 0.000001 0.000000 0.000000 0.000000 13 C 0.000386 0.000018 0.000000 0.000000 0.000000 0.000000 14 C 0.006798 -0.000204 0.000000 0.000000 0.000000 0.000000 15 C -0.042752 -0.001152 -0.000062 0.000000 0.000000 -0.000008 16 H -0.010682 0.000155 -0.000023 0.000000 0.000000 -0.000001 17 H -0.000187 0.000001 0.000000 0.000000 0.000000 0.000000 18 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000184 -0.000001 0.000000 0.000000 0.000000 0.000000 20 H -0.009660 -0.000075 -0.000070 -0.000005 0.000000 0.000000 21 H 0.340709 -0.038592 -0.007621 0.000189 -0.000027 0.006525 22 Br 0.226783 -0.047887 0.005875 -0.001519 0.000610 -0.000990 7 8 9 10 11 12 1 C -0.049902 -0.054445 -0.000877 0.312099 -0.063577 0.006273 2 C 0.361305 0.262948 -0.037969 -0.039154 -0.005563 0.000106 3 C -0.036548 -0.024348 -0.009077 0.004925 0.000132 0.000001 4 O 0.004384 0.001126 0.000855 -0.000125 -0.000004 0.000000 5 H -0.000426 -0.000150 -0.000092 0.000008 0.000000 0.000000 6 O 0.003164 -0.012196 0.026751 0.000078 0.000000 0.000000 7 H 0.563144 -0.039627 0.006889 -0.007357 0.003870 -0.000074 8 O -0.039627 8.238255 0.230327 0.000371 -0.000831 -0.000031 9 H 0.006889 0.230327 0.373092 -0.000997 0.000012 -0.000001 10 C -0.007357 0.000371 -0.000997 4.685489 0.534474 -0.016205 11 C 0.003870 -0.000831 0.000012 0.534474 4.971171 0.527757 12 C -0.000074 -0.000031 -0.000001 -0.016205 0.527757 4.859652 13 C 0.000000 0.000013 -0.000001 -0.034081 -0.035412 0.545423 14 C -0.000003 -0.000030 -0.000002 -0.019312 -0.046091 -0.025769 15 C 0.000260 0.003979 0.000270 0.542125 -0.044112 -0.045220 16 H 0.000009 0.000297 0.000075 -0.044582 0.006137 0.000339 17 H 0.000000 -0.000002 0.000000 0.003829 0.000823 0.004514 18 H 0.000000 0.000000 0.000000 0.000690 0.004742 -0.042644 19 H 0.000004 0.000000 0.000000 0.003454 -0.039130 0.358177 20 H 0.002121 0.000030 0.000001 -0.044741 0.355601 -0.040787 21 H 0.005941 -0.000591 0.003987 -0.037758 0.005324 -0.000155 22 Br 0.004118 0.002838 0.000001 -0.046808 -0.010177 0.000046 13 14 15 16 17 18 1 C 0.000386 0.006798 -0.042752 -0.010682 -0.000187 0.000007 2 C 0.000018 -0.000204 -0.001152 0.000155 0.000001 0.000000 3 C 0.000000 0.000000 -0.000062 -0.000023 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 -0.000008 -0.000001 0.000000 0.000000 7 H 0.000000 -0.000003 0.000260 0.000009 0.000000 0.000000 8 O 0.000013 -0.000030 0.003979 0.000297 -0.000002 0.000000 9 H -0.000001 -0.000002 0.000270 0.000075 0.000000 0.000000 10 C -0.034081 -0.019312 0.542125 -0.044582 0.003829 0.000690 11 C -0.035412 -0.046091 -0.044112 0.006137 0.000823 0.004742 12 C 0.545423 -0.025769 -0.045220 0.000339 0.004514 -0.042644 13 C 4.847181 0.553057 -0.036660 0.004768 -0.042470 0.359418 14 C 0.553057 4.860014 0.523058 -0.043054 0.357541 -0.042759 15 C -0.036660 0.523058 4.949184 0.353219 -0.039095 0.004764 16 H 0.004768 -0.043054 0.353219 0.600798 -0.005567 -0.000176 17 H -0.042470 0.357541 -0.039095 -0.005567 0.590959 -0.005502 18 H 0.359418 -0.042759 0.004764 -0.000176 -0.005502 0.592197 19 H -0.042200 0.004456 0.000921 0.000017 -0.000183 -0.005402 20 H 0.004470 0.000412 0.005523 -0.000169 0.000017 -0.000170 21 H 0.000008 0.000140 -0.005031 0.007464 -0.000012 0.000000 22 Br 0.000026 -0.000194 0.002804 0.000064 0.000003 0.000000 19 20 21 22 1 C -0.000184 -0.009660 0.340709 0.226783 2 C -0.000001 -0.000075 -0.038592 -0.047887 3 C 0.000000 -0.000070 -0.007621 0.005875 4 O 0.000000 -0.000005 0.000189 -0.001519 5 H 0.000000 0.000000 -0.000027 0.000610 6 O 0.000000 0.000000 0.006525 -0.000990 7 H 0.000004 0.002121 0.005941 0.004118 8 O 0.000000 0.000030 -0.000591 0.002838 9 H 0.000000 0.000001 0.003987 0.000001 10 C 0.003454 -0.044741 -0.037758 -0.046808 11 C -0.039130 0.355601 0.005324 -0.010177 12 C 0.358177 -0.040787 -0.000155 0.000046 13 C -0.042200 0.004470 0.000008 0.000026 14 C 0.004456 0.000412 0.000140 -0.000194 15 C 0.000921 0.005523 -0.005031 0.002804 16 H 0.000017 -0.000169 0.007464 0.000064 17 H -0.000183 0.000017 -0.000012 0.000003 18 H -0.005402 -0.000170 0.000000 0.000000 19 H 0.589085 -0.005184 0.000002 0.000001 20 H -0.005184 0.577979 0.000151 0.008891 21 H 0.000002 0.000151 0.565930 -0.036231 22 Br 0.000001 0.008891 -0.036231 35.033116 Mulliken charges: 1 1 C -0.252723 2 C 0.092641 3 C 0.571803 4 O -0.543710 5 H 0.417036 6 O -0.476802 7 H 0.178728 8 O -0.607932 9 H 0.406755 10 C 0.203578 11 C -0.165144 12 C -0.131402 13 C -0.123945 14 C -0.128060 15 C -0.172015 16 H 0.130912 17 H 0.135333 18 H 0.134834 19 H 0.136167 20 H 0.145666 21 H 0.189649 22 Br -0.141369 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063074 2 C 0.271369 3 C 0.571803 4 O -0.126674 6 O -0.476802 8 O -0.201177 10 C 0.203578 11 C -0.019478 12 C 0.004765 13 C 0.010889 14 C 0.007273 15 C -0.041102 22 Br -0.141369 APT charges: 1 1 C 0.489113 2 C 0.310990 3 C 1.025779 4 O -0.649511 5 H 0.289449 6 O -0.709668 7 H 0.000795 8 O -0.599259 9 H 0.293182 10 C -0.064216 11 C -0.048894 12 C -0.008471 13 C -0.012007 14 C -0.008935 15 C -0.031290 16 H 0.021319 17 H 0.013256 18 H 0.016062 19 H 0.014618 20 H 0.043326 21 H -0.036703 22 Br -0.348936 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.452410 2 C 0.311785 3 C 1.025779 4 O -0.360062 6 O -0.709668 8 O -0.306077 10 C -0.064216 11 C -0.005568 12 C 0.006147 13 C 0.004055 14 C 0.004321 15 C -0.009970 22 Br -0.348936 Electronic spatial extent (au): = 3311.5132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2092 Y= -0.2607 Z= 0.2746 Tot= 0.4326 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.2199 YY= -92.0140 ZZ= -84.7504 XY= 1.1784 XZ= 3.2189 YZ= 4.1276 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.1082 YY= -8.6859 ZZ= -1.4223 XY= 1.1784 XZ= 3.2189 YZ= 4.1276 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 68.6155 YYY= 43.2201 ZZZ= -6.6981 XYY= 21.9787 XXY= 13.1831 XXZ= 17.9901 XZZ= 7.3203 YZZ= 11.9951 YYZ= -8.0428 XYZ= -14.8635 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2330.3645 YYYY= -834.6500 ZZZZ= -376.7055 XXXY= 70.5501 XXXZ= 58.2258 YYYX= 27.1586 YYYZ= 9.4976 ZZZX= -6.8799 ZZZY= -1.5905 XXYY= -641.1164 XXZZ= -528.8189 YYZZ= -206.8575 XXYZ= -2.4892 YYXZ= 12.1433 ZZXY= 11.4112 N-N= 1.103828455424D+03 E-N=-9.680401388488D+03 KE= 3.124779037026D+03 Exact polarizability: 155.292 12.228 94.958 -4.353 20.521 96.792 Approx polarizability: 216.780 24.973 156.625 -8.850 46.611 173.734 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 4 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -6.7695 -0.0080 -0.0051 0.0111 4.4118 6.5447 Low frequencies --- 35.9232 43.4329 61.5587 Diagonal vibrational polarizability: 43.7234868 31.1905843 20.4031397 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 -- 35.8137 43.4144 61.5496 Red. masses -- 4.2347 7.1533 12.1328 Frc consts -- 0.0032 0.0079 0.0271 IR Inten -- 0.1781 0.8114 2.3708 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 -0.02 -0.05 -0.05 -0.02 -0.05 0.04 2 6 0.03 0.03 0.06 -0.03 -0.08 -0.08 0.02 0.06 0.08 3 6 0.02 0.01 0.02 0.00 0.06 0.11 0.00 0.11 -0.02 4 8 0.05 0.05 -0.04 -0.18 0.07 0.25 0.11 -0.38 0.28 5 1 0.04 0.03 -0.07 -0.13 0.18 0.37 0.09 -0.33 0.23 6 8 -0.01 -0.04 0.03 0.19 0.16 0.13 -0.10 0.52 -0.33 7 1 0.06 0.09 0.05 -0.17 -0.22 -0.07 0.06 0.11 0.07 8 8 0.02 0.02 0.17 0.07 -0.10 -0.29 0.08 0.01 0.23 9 1 -0.02 -0.03 0.16 0.22 0.01 -0.25 -0.19 0.06 0.04 10 6 0.01 -0.03 0.02 -0.02 -0.01 0.00 -0.02 -0.03 0.02 11 6 0.03 -0.21 0.11 0.06 -0.05 0.06 -0.04 0.00 0.00 12 6 0.03 -0.18 0.09 0.07 0.00 0.11 -0.04 0.03 -0.03 13 6 0.00 0.03 -0.03 0.00 0.09 0.12 -0.04 0.04 -0.04 14 6 -0.02 0.22 -0.13 -0.08 0.13 0.06 -0.02 0.01 -0.02 15 6 -0.02 0.19 -0.11 -0.08 0.08 0.00 -0.02 -0.02 0.01 16 1 -0.03 0.33 -0.19 -0.14 0.10 -0.04 -0.01 -0.03 0.02 17 1 -0.04 0.39 -0.23 -0.13 0.19 0.06 -0.02 0.02 -0.03 18 1 0.00 0.06 -0.05 0.01 0.12 0.16 -0.04 0.07 -0.06 19 1 0.04 -0.33 0.17 0.13 -0.03 0.16 -0.05 0.05 -0.04 20 1 0.05 -0.37 0.21 0.11 -0.11 0.05 -0.04 -0.01 0.01 21 1 0.02 -0.06 0.04 -0.06 -0.04 -0.06 -0.01 -0.09 0.05 22 35 -0.03 -0.01 -0.04 0.00 -0.05 -0.07 0.01 -0.05 -0.05 4 5 6 A A A Frequencies -- 74.5935 119.2821 166.1825 Red. masses -- 6.4449 10.6787 5.4651 Frc consts -- 0.0211 0.0895 0.0889 IR Inten -- 0.9277 0.9502 0.6997 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.06 -0.09 0.01 0.04 0.02 -0.04 -0.21 2 6 0.09 -0.08 0.02 -0.10 0.01 0.05 -0.04 0.06 -0.07 3 6 0.08 0.05 -0.06 -0.12 0.17 -0.04 -0.04 0.05 -0.02 4 8 0.07 0.17 -0.14 -0.14 0.34 -0.16 -0.08 0.06 0.00 5 1 0.05 0.25 -0.21 -0.17 0.50 -0.26 -0.06 0.06 0.04 6 8 0.08 0.05 -0.06 -0.12 0.20 -0.06 0.00 0.05 -0.01 7 1 0.12 -0.10 0.04 -0.09 0.01 0.05 -0.07 0.23 -0.12 8 8 0.18 -0.11 0.02 -0.03 -0.01 0.06 -0.04 0.03 0.18 9 1 0.20 -0.06 0.01 -0.02 0.01 0.05 -0.12 -0.09 0.19 10 6 0.00 -0.10 0.07 -0.09 0.07 0.01 0.03 -0.02 -0.23 11 6 -0.01 0.02 0.00 -0.14 0.02 0.02 0.17 0.02 -0.19 12 6 -0.04 0.21 -0.10 -0.14 -0.10 0.01 0.22 0.03 0.00 13 6 -0.05 0.27 -0.13 -0.09 -0.14 0.00 0.11 0.01 0.12 14 6 -0.04 0.11 -0.04 -0.06 -0.05 -0.02 -0.05 0.01 0.05 15 6 -0.01 -0.07 0.06 -0.06 0.06 -0.02 -0.07 -0.01 -0.14 16 1 0.00 -0.17 0.11 -0.03 0.12 -0.03 -0.19 -0.02 -0.19 17 1 -0.04 0.15 -0.06 -0.02 -0.07 -0.04 -0.15 0.01 0.14 18 1 -0.08 0.44 -0.21 -0.09 -0.24 0.02 0.13 0.00 0.26 19 1 -0.05 0.33 -0.16 -0.17 -0.16 0.03 0.34 0.05 0.05 20 1 0.00 0.00 0.01 -0.17 0.03 0.04 0.27 0.02 -0.29 21 1 -0.01 -0.10 0.06 -0.10 -0.03 0.05 0.12 -0.01 -0.19 22 35 -0.07 -0.08 0.06 0.21 -0.12 0.03 -0.03 -0.05 0.07 7 8 9 A A A Frequencies -- 206.3721 250.1284 279.3295 Red. masses -- 6.2774 5.3677 5.7424 Frc consts -- 0.1575 0.1979 0.2640 IR Inten -- 2.1470 1.3252 5.6583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 -0.11 0.02 0.01 0.07 0.00 0.03 -0.02 2 6 0.07 0.13 -0.13 0.01 -0.04 0.06 0.06 -0.03 -0.14 3 6 0.13 0.04 -0.06 0.02 0.00 0.03 0.07 -0.09 -0.17 4 8 0.16 -0.08 0.03 0.08 -0.01 -0.01 -0.20 0.00 0.01 5 1 0.20 -0.36 0.19 0.06 -0.04 -0.07 -0.12 0.18 0.20 6 8 0.20 -0.12 0.08 -0.03 0.00 0.01 0.34 0.01 -0.09 7 1 0.11 0.22 -0.14 0.00 -0.10 0.07 0.24 0.09 -0.14 8 8 0.18 0.07 0.05 0.09 -0.05 -0.03 -0.18 0.02 0.17 9 1 0.18 0.02 0.07 0.14 0.03 -0.04 -0.54 -0.20 0.05 10 6 -0.14 0.03 -0.06 0.02 0.21 0.00 0.02 0.07 0.10 11 6 -0.15 0.03 -0.06 -0.03 0.28 -0.05 -0.04 0.06 0.09 12 6 -0.15 -0.01 0.00 -0.01 0.04 0.00 -0.06 0.01 0.00 13 6 -0.18 -0.05 0.06 0.08 -0.19 0.07 0.01 -0.03 -0.04 14 6 -0.20 0.00 0.03 0.10 0.04 -0.03 0.08 0.00 -0.01 15 6 -0.20 0.04 -0.03 0.07 0.27 -0.07 0.08 0.06 0.07 16 1 -0.26 0.06 -0.07 0.12 0.38 -0.10 0.14 0.10 0.07 17 1 -0.21 -0.01 0.04 0.14 -0.01 -0.04 0.14 -0.01 -0.06 18 1 -0.17 -0.10 0.12 0.11 -0.48 0.17 0.00 -0.07 -0.08 19 1 -0.11 -0.02 0.02 -0.07 -0.03 0.01 -0.13 -0.01 -0.02 20 1 -0.16 0.06 -0.08 -0.09 0.38 -0.08 -0.09 0.08 0.12 21 1 -0.15 0.08 -0.13 -0.01 -0.07 0.08 -0.14 0.09 -0.07 22 35 0.04 -0.01 0.02 -0.07 -0.08 -0.01 -0.02 -0.02 0.00 10 11 12 A A A Frequencies -- 289.6918 355.8702 415.6891 Red. masses -- 9.8467 4.8022 2.9628 Frc consts -- 0.4869 0.3583 0.3016 IR Inten -- 2.4658 4.6826 1.4487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 -0.05 0.07 -0.07 0.12 0.01 0.01 0.00 2 6 0.00 0.28 -0.05 0.05 -0.13 0.14 0.00 0.00 0.00 3 6 0.05 0.13 0.03 0.12 -0.07 0.10 0.00 -0.01 0.00 4 8 0.20 0.03 0.01 0.19 0.05 -0.03 -0.01 0.00 0.00 5 1 0.18 -0.23 0.01 0.11 0.24 -0.30 -0.01 0.01 0.01 6 8 -0.01 0.03 0.07 0.13 0.10 0.00 0.00 0.00 -0.01 7 1 -0.02 0.28 -0.05 0.06 -0.23 0.17 0.01 0.01 0.00 8 8 -0.25 0.40 -0.20 -0.26 -0.01 -0.05 0.00 0.00 0.00 9 1 -0.20 0.36 -0.15 -0.46 0.02 -0.19 0.06 -0.02 0.05 10 6 0.03 0.00 0.06 -0.01 -0.08 -0.07 0.00 0.01 0.00 11 6 0.03 -0.06 0.09 -0.02 0.01 -0.12 -0.03 0.18 -0.10 12 6 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.02 -0.19 0.10 13 6 0.04 0.07 -0.07 -0.06 -0.05 0.08 0.00 0.01 0.00 14 6 0.07 -0.01 -0.01 -0.11 0.03 0.01 -0.03 0.18 -0.10 15 6 0.08 -0.07 0.07 -0.10 0.01 -0.07 0.03 -0.18 0.11 16 1 0.13 -0.10 0.11 -0.19 0.01 -0.11 0.06 -0.41 0.23 17 1 0.09 0.00 -0.03 -0.15 0.06 0.02 -0.05 0.38 -0.21 18 1 0.02 0.17 -0.15 -0.04 -0.12 0.17 -0.01 0.02 -0.01 19 1 -0.01 -0.05 0.02 0.06 0.04 -0.01 0.05 -0.39 0.22 20 1 0.02 -0.10 0.12 -0.01 0.05 -0.16 -0.06 0.38 -0.22 21 1 -0.05 0.03 -0.03 0.18 -0.11 0.15 0.01 0.00 0.00 22 35 -0.04 -0.17 0.01 0.01 0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 470.3115 483.1942 527.0562 Red. masses -- 1.1278 4.3513 3.6216 Frc consts -- 0.1470 0.5986 0.5927 IR Inten -- 106.3655 26.1490 24.3012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.05 -0.04 0.16 0.10 0.10 0.11 2 6 -0.01 -0.01 0.00 0.13 0.09 0.10 0.08 0.00 0.13 3 6 0.00 0.00 0.00 0.01 -0.02 -0.09 0.04 -0.08 -0.02 4 8 0.02 -0.02 -0.01 -0.19 -0.02 0.04 -0.09 -0.02 0.02 5 1 0.00 0.04 -0.07 -0.10 0.17 0.29 -0.07 0.33 0.02 6 8 0.02 0.03 -0.01 -0.03 -0.08 -0.08 0.01 -0.03 -0.07 7 1 0.01 0.05 -0.01 0.31 0.05 0.14 0.20 -0.07 0.17 8 8 -0.07 0.01 -0.02 0.05 0.18 -0.06 0.05 0.06 -0.02 9 1 0.68 -0.36 0.63 0.24 0.16 0.07 0.15 0.10 0.03 10 6 0.00 0.00 0.00 0.03 -0.22 0.07 0.01 0.20 -0.17 11 6 0.00 0.00 0.01 0.00 -0.01 -0.06 -0.03 -0.03 -0.07 12 6 -0.01 0.00 0.00 0.00 0.09 -0.06 -0.01 -0.10 0.04 13 6 -0.01 0.00 0.00 0.01 -0.12 0.09 -0.09 0.15 -0.05 14 6 0.00 0.00 0.00 -0.04 0.09 -0.04 -0.02 -0.09 0.10 15 6 0.00 0.01 0.00 -0.03 0.00 -0.05 -0.02 0.02 -0.03 16 1 0.01 0.00 0.01 -0.09 0.12 -0.14 -0.07 -0.19 0.05 17 1 0.01 -0.01 0.00 -0.09 0.25 -0.11 0.02 -0.33 0.23 18 1 -0.01 -0.01 0.00 0.02 -0.22 0.17 -0.09 0.20 -0.07 19 1 -0.01 0.01 0.00 0.02 0.27 -0.14 0.10 -0.31 0.19 20 1 -0.01 -0.01 0.02 0.00 0.13 -0.17 0.00 -0.25 0.07 21 1 0.00 -0.03 -0.01 0.12 -0.10 0.19 0.23 -0.01 0.17 22 35 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 567.8168 629.4742 634.2201 Red. masses -- 4.4359 2.2325 2.5416 Frc consts -- 0.8426 0.5212 0.6023 IR Inten -- 25.2350 37.2703 63.8161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.00 0.23 -0.08 -0.01 -0.02 -0.05 0.07 -0.03 2 6 -0.09 0.02 0.10 0.01 0.02 0.00 -0.02 0.02 -0.03 3 6 -0.05 0.09 -0.10 0.03 -0.06 0.03 0.00 -0.06 0.04 4 8 -0.01 -0.03 -0.07 0.01 -0.05 0.04 0.02 -0.06 0.02 5 1 0.04 -0.58 0.16 -0.11 0.77 -0.43 -0.12 0.66 -0.50 6 8 0.13 0.01 0.03 0.00 -0.02 -0.01 0.02 0.00 0.01 7 1 0.11 -0.13 0.18 0.00 0.05 -0.01 -0.06 0.05 -0.04 8 8 -0.01 -0.01 -0.01 0.03 0.04 0.00 0.03 0.01 0.01 9 1 0.11 0.05 0.04 0.01 0.07 -0.03 0.01 0.03 -0.02 10 6 -0.18 0.01 -0.04 -0.07 0.03 0.05 -0.06 -0.05 -0.04 11 6 0.02 0.04 0.02 0.10 0.07 0.09 -0.12 -0.05 -0.03 12 6 0.08 0.03 0.09 0.09 -0.02 -0.05 -0.10 0.08 0.14 13 6 0.19 0.06 -0.03 0.07 -0.01 -0.06 0.06 0.01 0.06 14 6 0.02 -0.07 -0.07 -0.11 -0.08 -0.10 0.12 0.06 0.04 15 6 -0.02 -0.07 -0.16 -0.09 0.01 0.04 0.09 -0.08 -0.12 16 1 0.10 -0.10 -0.09 0.02 0.05 0.07 0.05 -0.04 -0.16 17 1 -0.13 -0.10 0.07 -0.11 -0.09 -0.09 0.01 0.15 0.08 18 1 0.20 0.07 -0.02 0.09 0.07 0.07 0.03 -0.06 -0.12 19 1 0.01 -0.08 0.10 -0.03 -0.07 -0.08 -0.07 0.15 0.11 20 1 0.20 -0.06 -0.07 0.10 0.07 0.09 -0.03 -0.03 -0.13 21 1 -0.14 -0.03 0.26 -0.12 -0.01 -0.02 -0.07 0.12 -0.04 22 35 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 664.9971 705.2326 714.5794 Red. masses -- 4.5672 3.7081 1.7414 Frc consts -- 1.1900 1.0866 0.5239 IR Inten -- 38.0028 26.0474 49.6569 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 0.04 0.01 0.27 0.06 -0.02 -0.16 -0.04 2 6 -0.13 0.04 0.07 0.03 -0.05 -0.05 -0.01 0.02 0.02 3 6 -0.17 -0.06 0.05 0.09 -0.01 0.00 -0.02 0.02 -0.02 4 8 -0.05 -0.13 -0.17 0.04 0.08 0.08 -0.01 -0.03 -0.02 5 1 -0.20 -0.24 -0.59 0.13 0.03 0.33 -0.04 0.05 -0.12 6 8 0.16 0.11 0.10 -0.07 -0.04 -0.06 0.02 0.00 0.02 7 1 -0.15 0.01 0.08 0.06 -0.12 -0.03 0.00 0.05 0.02 8 8 0.08 0.00 0.02 -0.03 -0.08 0.02 0.01 0.04 -0.01 9 1 0.11 0.16 -0.04 0.00 -0.21 0.10 -0.02 0.10 -0.06 10 6 0.08 0.01 0.00 -0.05 0.10 -0.05 0.00 0.06 -0.04 11 6 0.06 -0.08 -0.01 0.03 -0.09 0.06 -0.01 -0.02 0.02 12 6 0.04 0.01 -0.13 0.01 0.13 -0.07 -0.03 0.08 -0.04 13 6 -0.07 -0.08 0.04 0.05 -0.10 0.05 -0.01 -0.02 0.01 14 6 -0.06 0.06 -0.01 -0.07 0.09 -0.11 0.01 0.10 -0.03 15 6 -0.01 -0.02 0.10 -0.02 -0.12 0.02 0.02 -0.02 0.03 16 1 -0.06 0.03 0.05 0.03 -0.31 0.14 0.07 -0.40 0.24 17 1 0.00 0.17 -0.14 -0.11 0.04 -0.03 0.08 -0.25 0.14 18 1 -0.06 -0.02 0.11 0.09 -0.30 0.23 0.05 -0.46 0.22 19 1 0.09 0.16 -0.18 -0.01 0.04 -0.03 0.03 -0.24 0.15 20 1 -0.02 -0.01 0.02 0.10 -0.32 0.17 0.03 -0.37 0.23 21 1 0.14 0.20 0.07 -0.01 0.38 0.03 0.00 -0.22 -0.01 22 35 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 762.7035 782.5774 848.5882 Red. masses -- 4.5533 2.0877 3.7665 Frc consts -- 1.5606 0.7533 1.5980 IR Inten -- 52.2422 8.4599 4.3237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.15 -0.03 -0.11 -0.03 0.26 -0.01 -0.04 2 6 -0.03 -0.02 -0.07 -0.02 0.00 0.07 0.13 -0.05 -0.04 3 6 -0.05 0.35 -0.23 0.02 0.03 -0.04 -0.09 0.15 -0.05 4 8 0.06 -0.09 0.10 0.00 0.00 0.01 -0.03 -0.07 -0.03 5 1 -0.06 0.61 -0.36 0.02 0.07 0.05 -0.11 -0.08 -0.26 6 8 -0.01 -0.10 0.08 0.01 -0.02 -0.02 -0.02 0.02 0.10 7 1 0.16 -0.14 0.00 0.01 0.00 0.07 0.20 -0.05 -0.03 8 8 -0.05 -0.08 0.01 0.00 0.01 -0.01 -0.02 0.00 0.00 9 1 -0.12 -0.17 0.01 0.02 0.09 -0.03 -0.12 -0.15 0.00 10 6 0.06 -0.02 0.00 -0.02 0.18 -0.10 0.02 0.02 -0.02 11 6 0.03 -0.04 -0.10 0.01 -0.07 0.05 -0.04 0.09 0.09 12 6 0.05 -0.06 -0.10 -0.01 0.00 0.00 -0.08 0.10 0.13 13 6 -0.09 0.01 0.02 0.01 -0.11 0.06 0.09 -0.01 -0.01 14 6 0.04 0.04 0.07 0.01 0.01 0.01 -0.10 -0.11 -0.09 15 6 0.03 0.04 0.05 0.02 -0.07 0.05 -0.05 -0.08 -0.05 16 1 -0.03 0.03 0.03 -0.01 0.07 -0.02 -0.05 0.19 -0.18 17 1 0.13 0.01 0.01 -0.04 0.47 -0.26 -0.29 0.20 -0.14 18 1 -0.08 0.03 0.04 -0.07 0.43 -0.26 0.07 0.06 -0.06 19 1 0.19 -0.02 -0.05 -0.08 0.45 -0.25 -0.24 -0.15 0.18 20 1 -0.02 -0.03 -0.07 -0.02 0.06 -0.02 0.02 -0.21 0.27 21 1 -0.04 0.10 0.13 0.03 -0.22 0.01 0.37 -0.04 -0.01 22 35 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 855.9195 913.2153 937.6133 Red. masses -- 1.3420 2.0816 1.9607 Frc consts -- 0.5793 1.0228 1.0156 IR Inten -- 1.0134 29.4538 23.7253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.06 0.03 -0.09 -0.06 -0.04 0.05 2 6 -0.02 0.01 0.01 -0.14 0.03 0.14 0.13 -0.05 -0.08 3 6 0.02 -0.03 0.01 0.04 0.05 -0.08 -0.03 -0.02 0.05 4 8 0.01 0.01 0.00 0.02 0.00 0.03 -0.02 -0.01 -0.02 5 1 0.02 0.01 0.04 0.07 0.16 0.16 -0.06 -0.13 -0.13 6 8 0.00 0.00 -0.02 0.04 -0.05 -0.05 -0.03 0.04 0.05 7 1 -0.03 0.01 0.01 -0.24 0.03 0.12 0.26 -0.06 -0.06 8 8 0.00 0.00 0.00 -0.01 -0.04 0.00 0.01 0.05 0.00 9 1 0.03 0.02 0.01 0.11 0.21 -0.05 -0.09 -0.18 0.05 10 6 0.00 -0.01 0.01 0.02 -0.01 -0.01 -0.03 0.09 -0.04 11 6 -0.01 0.05 -0.06 0.01 -0.04 0.07 0.01 -0.09 0.02 12 6 0.01 0.05 -0.06 -0.03 0.02 0.04 0.02 -0.02 -0.02 13 6 -0.01 0.00 0.00 0.00 0.07 -0.05 -0.02 0.07 -0.03 14 6 0.03 -0.04 0.05 -0.02 0.00 -0.03 0.01 0.03 0.01 15 6 0.02 -0.06 0.05 0.00 -0.07 0.04 0.02 -0.09 0.05 16 1 -0.06 0.46 -0.24 -0.07 0.41 -0.23 -0.06 0.46 -0.26 17 1 -0.01 0.40 -0.21 -0.01 -0.13 0.05 0.04 -0.06 0.04 18 1 -0.01 -0.03 0.02 0.07 -0.44 0.21 0.05 -0.42 0.24 19 1 0.12 -0.42 0.22 -0.07 -0.06 0.06 0.05 0.04 -0.04 20 1 0.06 -0.44 0.24 -0.06 0.38 -0.17 -0.04 0.37 -0.28 21 1 -0.07 -0.02 0.01 0.19 -0.10 -0.03 -0.13 -0.01 0.02 22 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 -- 966.4881 996.1348 1018.1128 Red. masses -- 1.3531 1.2596 6.1622 Frc consts -- 0.7447 0.7364 3.7634 IR Inten -- 0.0401 0.0864 1.4799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 2 6 -0.01 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 0.00 11 6 -0.02 0.08 -0.05 0.01 -0.03 0.02 -0.22 -0.19 -0.27 12 6 0.01 -0.08 0.04 -0.01 0.07 -0.04 -0.02 0.04 0.06 13 6 0.01 -0.01 0.01 0.01 -0.08 0.04 0.36 0.02 -0.06 14 6 -0.01 0.08 -0.04 -0.01 0.07 -0.04 -0.03 -0.04 -0.06 15 6 0.01 -0.06 0.04 0.00 -0.03 0.01 -0.14 0.17 0.33 16 1 -0.05 0.36 -0.20 -0.03 0.20 -0.12 -0.08 0.18 0.37 17 1 0.07 -0.46 0.26 0.07 -0.42 0.23 0.02 -0.04 -0.08 18 1 0.00 0.07 -0.03 -0.08 0.50 -0.28 0.37 0.03 -0.07 19 1 -0.06 0.44 -0.25 0.07 -0.45 0.26 0.04 0.01 0.09 20 1 0.04 -0.43 0.27 -0.02 0.23 -0.15 -0.17 -0.17 -0.35 21 1 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.09 -0.04 -0.02 22 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 -- 1046.3685 1061.1000 1090.2173 Red. masses -- 4.7985 2.2498 4.5531 Frc consts -- 3.0954 1.4925 3.1885 IR Inten -- 3.5149 3.3600 93.2280 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.16 0.29 -0.07 0.04 -0.07 -0.01 0.01 -0.01 2 6 -0.21 0.16 -0.27 0.05 -0.05 0.07 0.16 0.38 0.03 3 6 0.01 -0.09 0.03 0.00 0.02 -0.01 0.01 -0.04 0.04 4 8 0.04 0.04 0.02 -0.01 -0.01 0.00 -0.03 -0.02 -0.03 5 1 0.03 0.07 -0.01 -0.01 -0.02 0.00 -0.03 0.03 -0.02 6 8 0.01 0.00 -0.04 0.00 0.00 0.01 -0.01 0.03 0.03 7 1 -0.42 0.19 -0.31 0.11 -0.07 0.08 0.52 0.52 0.04 8 8 0.03 0.00 0.02 0.00 0.01 0.00 -0.11 -0.30 -0.05 9 1 -0.01 -0.10 0.04 0.00 0.02 -0.01 0.12 0.22 -0.17 10 6 0.08 0.06 -0.02 0.01 -0.02 0.00 -0.02 0.01 0.00 11 6 0.00 -0.04 -0.03 0.05 -0.01 -0.06 -0.01 -0.01 -0.01 12 6 -0.01 0.06 0.10 0.00 0.08 0.15 0.01 0.00 0.00 13 6 -0.06 0.01 0.03 -0.15 -0.01 0.02 -0.01 0.00 0.01 14 6 -0.09 -0.08 -0.12 -0.03 -0.08 -0.13 0.00 -0.01 -0.01 15 6 0.05 -0.02 0.01 0.06 0.04 0.04 0.01 0.00 0.00 16 1 0.20 0.17 -0.02 0.33 0.08 0.14 0.06 0.05 0.00 17 1 -0.02 -0.12 -0.16 0.29 -0.16 -0.38 0.02 -0.01 -0.03 18 1 -0.05 0.07 0.12 -0.17 -0.04 -0.01 -0.01 0.02 0.04 19 1 0.18 0.10 0.18 0.34 0.22 0.25 0.07 0.02 0.02 20 1 0.05 0.05 -0.13 0.35 -0.15 -0.23 0.00 0.00 -0.03 21 1 0.20 0.04 0.25 -0.13 0.00 -0.07 -0.02 -0.24 0.06 22 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 -- 1115.4520 1176.7919 1194.3936 Red. masses -- 1.6165 1.5286 1.1035 Frc consts -- 1.1850 1.2472 0.9275 IR Inten -- 6.3092 82.0369 0.3354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 0.00 -0.07 0.02 0.01 0.00 0.00 2 6 0.01 -0.03 0.03 0.04 -0.01 0.03 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.09 0.05 0.03 0.00 0.00 0.00 4 8 0.00 -0.01 0.00 -0.04 -0.07 -0.09 0.00 0.00 0.00 5 1 0.00 0.00 0.02 0.10 0.21 0.31 0.00 0.01 0.01 6 8 0.00 0.00 0.00 -0.02 0.02 0.04 0.00 0.00 0.00 7 1 -0.04 0.01 0.01 -0.31 0.15 -0.07 -0.02 -0.01 0.00 8 8 0.00 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 9 1 0.01 0.03 -0.01 0.06 0.12 -0.01 -0.01 -0.01 0.00 10 6 0.03 0.03 0.05 -0.03 0.01 -0.01 -0.01 0.00 0.00 11 6 -0.10 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.04 -0.02 -0.05 0.01 0.00 -0.01 -0.04 -0.01 -0.01 13 6 0.01 0.04 0.08 0.00 0.00 0.00 0.01 0.03 0.06 14 6 -0.07 -0.04 -0.05 0.01 0.00 0.00 0.04 -0.01 -0.03 15 6 0.10 -0.02 -0.06 0.00 0.00 0.01 -0.01 0.00 -0.01 16 1 0.44 0.07 0.04 0.06 0.05 0.01 -0.14 -0.05 -0.05 17 1 -0.28 0.01 0.10 0.03 0.00 -0.01 0.40 -0.10 -0.29 18 1 0.07 0.28 0.49 0.00 0.01 0.02 0.08 0.33 0.57 19 1 0.27 0.03 0.01 0.01 0.00 -0.01 -0.44 -0.14 -0.13 20 1 -0.43 0.07 0.19 0.01 -0.01 -0.01 0.15 -0.05 -0.11 21 1 -0.17 -0.08 -0.05 0.11 0.78 -0.18 0.00 -0.04 0.01 22 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.1760 1216.4122 1221.3288 Red. masses -- 1.4503 1.1578 1.7456 Frc consts -- 1.2329 1.0094 1.5341 IR Inten -- 108.4565 1.2108 1.9290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.01 0.01 0.00 -0.01 -0.05 -0.01 0.03 2 6 -0.01 -0.02 0.02 0.00 0.01 -0.01 0.01 -0.03 0.02 3 6 -0.09 -0.04 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 4 8 0.03 0.07 0.09 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.12 -0.26 -0.36 0.00 0.00 0.00 -0.01 -0.03 -0.02 6 8 0.02 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.35 0.24 0.01 0.00 -0.06 0.02 0.06 0.22 -0.04 8 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 9 1 0.13 0.23 -0.04 -0.03 -0.05 0.01 0.12 0.23 -0.03 10 6 -0.02 -0.01 -0.02 -0.06 -0.01 0.00 0.21 0.03 0.00 11 6 -0.01 0.00 0.01 0.03 -0.01 -0.03 0.06 -0.01 -0.03 12 6 0.01 0.00 0.00 -0.03 -0.02 -0.02 -0.07 0.01 0.04 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 14 6 0.00 0.00 0.00 -0.03 0.02 0.04 -0.06 -0.02 -0.02 15 6 0.01 0.01 0.01 0.05 0.02 0.02 0.03 -0.01 -0.02 16 1 0.09 0.05 0.03 0.53 0.17 0.17 -0.19 -0.08 -0.10 17 1 0.05 -0.01 -0.03 -0.32 0.09 0.25 -0.33 0.05 0.17 18 1 0.01 0.04 0.07 -0.01 0.01 0.01 0.00 -0.02 -0.04 19 1 0.00 -0.01 -0.01 -0.37 -0.12 -0.13 -0.39 -0.09 -0.05 20 1 -0.05 0.01 0.03 0.40 -0.12 -0.29 0.14 -0.03 -0.07 21 1 0.27 0.62 -0.13 0.16 -0.05 0.03 -0.63 0.15 -0.13 22 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 -- 1270.4270 1284.0687 1352.0659 Red. masses -- 1.8905 1.3801 1.9271 Frc consts -- 1.7977 1.3407 2.0757 IR Inten -- 17.9408 66.9355 17.6966 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.02 0.02 0.01 0.00 0.03 -0.05 -0.05 2 6 0.01 -0.06 0.01 -0.10 -0.09 -0.07 -0.05 0.08 0.03 3 6 0.00 0.02 -0.02 -0.01 -0.02 0.01 -0.07 -0.04 -0.02 4 8 0.00 0.01 0.02 0.03 -0.02 -0.05 0.03 0.00 -0.01 5 1 -0.06 -0.11 -0.14 0.17 0.27 0.39 0.10 0.16 0.21 6 8 0.01 -0.01 -0.02 -0.02 0.03 0.05 0.01 0.01 0.01 7 1 -0.25 0.41 -0.17 0.67 0.19 -0.02 0.29 -0.43 0.23 8 8 -0.01 0.00 0.01 -0.01 0.01 0.02 0.02 0.01 -0.01 9 1 0.15 0.30 -0.05 0.20 0.38 -0.05 -0.14 -0.29 0.04 10 6 -0.14 0.05 0.10 -0.02 -0.01 0.00 0.01 0.08 0.15 11 6 0.00 -0.02 -0.02 -0.01 0.00 0.01 0.03 -0.02 -0.04 12 6 0.01 -0.03 -0.04 0.01 0.00 0.00 -0.09 -0.04 -0.04 13 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.01 0.03 0.05 14 6 0.06 0.01 0.00 0.00 0.00 0.00 0.07 -0.03 -0.07 15 6 -0.05 -0.02 -0.03 0.00 0.00 0.00 -0.05 -0.02 -0.03 16 1 -0.02 -0.01 -0.02 0.03 0.01 0.02 -0.23 -0.08 -0.09 17 1 0.04 0.01 0.01 0.02 0.00 -0.01 -0.22 0.05 0.15 18 1 -0.02 -0.04 -0.06 0.00 0.00 0.01 0.01 0.03 0.04 19 1 0.25 0.06 0.02 0.01 0.00 0.00 0.29 0.09 0.07 20 1 0.26 -0.09 -0.22 -0.01 0.01 0.00 0.21 -0.07 -0.16 21 1 -0.54 -0.14 -0.10 0.08 -0.15 0.05 0.03 0.29 -0.13 22 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 -- 1367.4048 1387.4353 1401.7910 Red. masses -- 2.2152 1.6563 1.3226 Frc consts -- 2.4404 1.8785 1.5312 IR Inten -- 2.2103 35.3777 60.7297 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.08 0.02 -0.02 -0.06 0.03 0.01 2 6 -0.01 0.02 0.01 0.00 -0.04 -0.05 0.05 -0.05 0.04 3 6 -0.01 -0.01 -0.01 0.13 0.06 0.06 -0.09 -0.03 -0.04 4 8 0.01 0.00 0.00 -0.05 -0.01 0.00 0.03 0.00 0.00 5 1 0.01 0.02 0.03 -0.15 -0.22 -0.31 0.10 0.13 0.20 6 8 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.01 0.01 7 1 0.04 -0.12 0.06 -0.04 -0.03 -0.07 -0.20 0.70 -0.21 8 8 0.00 0.00 0.00 -0.02 0.00 0.03 0.02 0.00 -0.04 9 1 -0.01 -0.04 0.01 0.19 0.36 -0.03 -0.18 -0.30 -0.01 10 6 -0.02 -0.02 -0.03 0.04 0.03 0.07 0.02 0.01 0.02 11 6 -0.15 0.03 0.09 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.09 0.02 0.01 -0.06 -0.02 -0.02 -0.02 -0.01 0.00 13 6 -0.02 -0.08 -0.15 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 -0.08 0.02 0.05 0.04 -0.02 -0.04 0.02 -0.01 -0.02 15 6 0.16 0.04 0.03 0.00 0.00 0.00 0.01 0.01 0.01 16 1 -0.50 -0.16 -0.17 -0.25 -0.08 -0.07 -0.12 -0.04 -0.03 17 1 -0.14 0.03 0.09 -0.22 0.05 0.15 -0.11 0.02 0.07 18 1 0.05 0.19 0.33 0.02 0.08 0.14 0.01 0.04 0.08 19 1 0.20 0.05 0.04 0.22 0.07 0.07 0.09 0.03 0.03 20 1 0.43 -0.14 -0.33 0.16 -0.05 -0.11 0.08 -0.03 -0.05 21 1 -0.14 0.07 -0.07 0.54 -0.16 0.17 0.34 -0.12 0.14 22 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 -- 1472.5733 1502.2684 1545.1868 Red. masses -- 1.7220 2.1908 2.2017 Frc consts -- 2.2000 2.9130 3.0972 IR Inten -- 33.7106 9.0620 5.2167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.03 0.01 0.03 -0.03 0.00 0.01 2 6 0.14 0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.16 -0.05 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.05 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.12 0.17 0.24 -0.01 -0.01 -0.01 0.00 0.00 0.00 6 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.46 -0.43 -0.06 0.03 0.01 0.01 0.00 0.01 0.00 8 8 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.33 0.56 -0.02 -0.02 -0.04 0.00 0.00 -0.01 0.00 10 6 0.00 0.00 -0.01 -0.03 -0.08 -0.14 0.14 0.00 -0.03 11 6 0.01 0.00 0.00 0.10 0.03 0.03 -0.05 0.05 0.10 12 6 -0.01 0.00 0.00 -0.13 0.00 0.04 -0.13 -0.06 -0.07 13 6 0.00 0.00 -0.01 -0.02 -0.06 -0.11 0.10 0.00 -0.02 14 6 0.01 0.00 0.00 0.14 0.01 -0.02 -0.09 0.05 0.11 15 6 0.00 0.00 0.01 -0.08 0.02 0.07 -0.09 -0.05 -0.07 16 1 0.00 0.01 0.01 0.16 0.11 0.15 0.44 0.11 0.08 17 1 -0.03 0.01 0.02 -0.26 0.12 0.29 0.39 -0.07 -0.23 18 1 0.01 0.02 0.03 0.07 0.31 0.53 0.12 0.01 -0.01 19 1 0.03 0.01 0.01 0.29 0.14 0.17 0.47 0.12 0.10 20 1 0.00 0.00 0.01 -0.12 0.10 0.20 0.40 -0.07 -0.21 21 1 0.12 -0.06 0.05 -0.28 0.01 -0.04 -0.04 0.00 0.01 22 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 -- 1644.7561 1663.0060 1829.9647 Red. masses -- 5.4719 5.5218 9.7480 Frc consts -- 8.7214 8.9974 19.2332 IR Inten -- 1.3429 0.0471 238.4611 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.02 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 0.35 0.56 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.07 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.25 0.34 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.22 -0.34 7 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.24 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.10 -0.03 10 6 -0.05 -0.15 -0.26 -0.20 0.00 0.04 0.00 0.00 -0.01 11 6 -0.06 0.09 0.17 0.29 -0.03 -0.13 0.00 0.00 0.00 12 6 -0.10 -0.11 -0.16 -0.28 -0.04 0.00 0.00 0.00 0.00 13 6 0.05 0.18 0.31 0.14 0.00 -0.04 0.00 0.00 0.00 14 6 0.03 -0.10 -0.19 -0.26 0.03 0.12 0.00 0.00 0.00 15 6 0.14 0.10 0.15 0.29 0.05 0.02 0.00 0.00 0.00 16 1 -0.32 -0.04 0.01 -0.32 -0.14 -0.17 0.00 0.00 0.00 17 1 -0.24 -0.04 -0.01 0.22 -0.10 -0.24 0.00 0.00 0.00 18 1 -0.06 -0.25 -0.43 0.16 0.03 0.00 0.00 0.00 0.00 19 1 0.23 -0.01 -0.08 0.27 0.14 0.17 0.00 0.00 0.00 20 1 0.27 0.00 -0.06 -0.28 0.13 0.29 0.00 0.00 0.00 21 1 -0.20 -0.01 -0.02 0.01 -0.01 -0.01 -0.07 0.02 -0.01 22 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 -- 3125.9182 3140.4063 3182.6800 Red. masses -- 1.0861 1.0879 1.0856 Frc consts -- 6.2528 6.3215 6.4788 IR Inten -- 0.3878 8.2469 3.9825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.06 0.01 -0.01 -0.05 0.00 0.00 0.00 2 6 0.01 -0.01 -0.05 0.01 -0.02 -0.06 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.11 0.18 0.64 -0.12 0.19 0.69 0.00 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.05 16 1 -0.01 0.01 0.02 0.02 -0.02 -0.04 -0.24 0.27 0.54 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 -0.24 -0.35 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.40 0.02 -0.07 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.13 0.26 20 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.10 -0.08 -0.10 21 1 0.15 -0.19 -0.69 -0.14 0.17 0.64 -0.01 0.01 0.03 22 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 -- 3188.6502 3196.9446 3205.0564 Red. masses -- 1.0873 1.0906 1.0943 Frc consts -- 6.5136 6.5672 6.6232 IR Inten -- 0.2741 15.4850 28.7599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 0.02 0.03 -0.03 -0.02 -0.03 -0.03 -0.02 -0.03 12 6 0.02 -0.02 -0.04 0.00 0.01 0.02 0.02 -0.02 -0.03 13 6 -0.03 0.00 0.01 -0.05 0.00 0.01 -0.01 0.00 0.01 14 6 0.00 0.00 -0.01 0.02 0.01 0.02 -0.03 -0.02 -0.03 15 6 -0.02 0.02 0.04 -0.01 0.01 0.03 0.01 -0.01 -0.02 16 1 0.20 -0.22 -0.44 0.15 -0.17 -0.34 -0.11 0.12 0.23 17 1 0.06 0.05 0.07 -0.22 -0.17 -0.24 0.35 0.26 0.38 18 1 0.36 0.02 -0.07 0.55 0.03 -0.09 0.17 0.01 -0.03 19 1 -0.23 0.25 0.49 0.07 -0.08 -0.17 -0.18 0.20 0.39 20 1 -0.27 -0.22 -0.29 0.35 0.28 0.38 0.34 0.27 0.37 21 1 0.01 -0.01 -0.03 0.01 0.00 -0.02 0.00 0.00 0.01 22 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 -- 3213.6624 3668.1094 3675.8566 Red. masses -- 1.0981 1.0639 1.0652 Frc consts -- 6.6815 8.4340 8.4801 IR Inten -- 17.2273 67.8604 43.5346 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.06 0.00 0.02 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.94 -0.03 -0.30 0.12 0.00 -0.04 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 -0.05 9 1 0.00 0.00 0.00 0.06 -0.05 -0.10 -0.48 0.39 0.77 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.07 0.08 0.16 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.28 0.21 0.31 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.59 0.03 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.20 -0.22 -0.44 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.19 -0.15 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 35 and mass 78.91834 Molecular mass: 243.97351 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1947.800187 4428.821827 5552.927685 X 0.999818 -0.018839 0.002854 Y 0.018715 0.999084 0.038485 Z -0.003576 -0.038424 0.999255 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04447 0.01956 0.01560 Rotational constants (GHZ): 0.92655 0.40750 0.32501 Zero-point vibrational energy 439134.9 (Joules/Mol) 104.95576 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.53 62.46 88.56 107.32 171.62 (Kelvin) 239.10 296.92 359.88 401.89 416.80 512.02 598.08 676.67 695.21 758.32 816.96 905.67 912.50 956.78 1014.67 1028.12 1097.36 1125.95 1220.93 1231.48 1313.91 1349.01 1390.56 1433.21 1464.84 1505.49 1526.68 1568.58 1604.88 1693.14 1718.46 1728.22 1750.14 1757.22 1827.86 1847.49 1945.32 1967.39 1996.21 2016.86 2118.70 2161.43 2223.18 2366.43 2392.69 2632.91 4497.49 4518.34 4579.16 4587.75 4599.68 4611.36 4623.74 5277.58 5288.73 Zero-point correction= 0.167258 (Hartree/Particle) Thermal correction to Energy= 0.179563 Thermal correction to Enthalpy= 0.180508 Thermal correction to Gibbs Free Energy= 0.126168 Sum of electronic and zero-point Energies= -3145.589367 Sum of electronic and thermal Energies= -3145.577061 Sum of electronic and thermal Enthalpies= -3145.576117 Sum of electronic and thermal Free Energies= -3145.630456 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.678 44.965 114.366 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.377 Rotational 0.889 2.981 32.238 Vibrational 110.900 39.004 39.752 Vibration 1 0.594 1.982 5.478 Vibration 2 0.595 1.980 5.097 Vibration 3 0.597 1.973 4.407 Vibration 4 0.599 1.966 4.028 Vibration 5 0.609 1.933 3.112 Vibration 6 0.624 1.884 2.478 Vibration 7 0.641 1.831 2.076 Vibration 8 0.663 1.763 1.730 Vibration 9 0.680 1.712 1.538 Vibration 10 0.686 1.693 1.476 Vibration 11 0.731 1.563 1.140 Vibration 12 0.779 1.436 0.907 Vibration 13 0.827 1.316 0.737 Vibration 14 0.839 1.287 0.702 Vibration 15 0.882 1.190 0.594 Vibration 16 0.924 1.101 0.508 Q Log10(Q) Ln(Q) Total Bot 0.926155D-58 -58.033316 -133.626649 Total V=0 0.793780D+19 18.899700 43.518167 Vib (Bot) 0.249569D-72 -72.602809 -167.174147 Vib (Bot) 1 0.577899D+01 0.761852 1.754229 Vib (Bot) 2 0.476446D+01 0.678014 1.561185 Vib (Bot) 3 0.335445D+01 0.525622 1.210288 Vib (Bot) 4 0.276311D+01 0.441398 1.016357 Vib (Bot) 5 0.171351D+01 0.233887 0.538545 Vib (Bot) 6 0.121417D+01 0.084281 0.194064 Vib (Bot) 7 0.963807D+00 -0.016010 -0.036864 Vib (Bot) 8 0.780239D+00 -0.107773 -0.248155 Vib (Bot) 9 0.688541D+00 -0.162070 -0.373181 Vib (Bot) 10 0.660238D+00 -0.180300 -0.415155 Vib (Bot) 11 0.516460D+00 -0.286963 -0.660758 Vib (Bot) 12 0.423793D+00 -0.372846 -0.858510 Vib (Bot) 13 0.358550D+00 -0.445451 -1.025688 Vib (Bot) 14 0.345178D+00 -0.461957 -1.063696 Vib (Bot) 15 0.304269D+00 -0.516742 -1.189842 Vib (Bot) 16 0.271632D+00 -0.566019 -1.303307 Vib (V=0) 0.213898D+05 4.330207 9.970670 Vib (V=0) 1 0.630058D+01 0.799381 1.840642 Vib (V=0) 2 0.529063D+01 0.723507 1.665937 Vib (V=0) 3 0.389151D+01 0.590118 1.358798 Vib (V=0) 4 0.330799D+01 0.519564 1.196340 Vib (V=0) 5 0.228497D+01 0.358881 0.826354 Vib (V=0) 6 0.181309D+01 0.258421 0.595035 Vib (V=0) 7 0.158578D+01 0.200244 0.461078 Vib (V=0) 8 0.142670D+01 0.154333 0.355364 Vib (V=0) 9 0.135093D+01 0.130634 0.300796 Vib (V=0) 10 0.132820D+01 0.123263 0.283824 Vib (V=0) 11 0.121884D+01 0.085947 0.197900 Vib (V=0) 12 0.115544D+01 0.062747 0.144481 Vib (V=0) 13 0.111527D+01 0.047380 0.109097 Vib (V=0) 14 0.110758D+01 0.044373 0.102173 Vib (V=0) 15 0.108530D+01 0.035551 0.081859 Vib (V=0) 16 0.106902D+01 0.028986 0.066742 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.149785D+09 8.175469 18.824714 Rotational 0.247756D+07 6.394024 14.722784 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048415 -0.000055319 0.000044503 2 6 0.000027861 0.000022263 -0.000048514 3 6 0.000020734 -0.000014447 0.000034805 4 8 -0.000001351 -0.000000711 -0.000005911 5 1 -0.000004349 -0.000007648 0.000001508 6 8 -0.000018940 0.000005131 -0.000005543 7 1 -0.000000579 -0.000005923 0.000006658 8 8 -0.000024983 -0.000010285 0.000005007 9 1 0.000002141 0.000000452 -0.000002017 10 6 0.000027647 0.000027283 0.000012257 11 6 0.000002463 -0.000007236 -0.000000689 12 6 0.000000989 -0.000000192 -0.000005704 13 6 -0.000001845 0.000013616 0.000000054 14 6 0.000012500 -0.000000612 0.000001131 15 6 -0.000017729 -0.000009784 -0.000015634 16 1 -0.000000773 0.000001338 0.000002257 17 1 -0.000003301 0.000003779 -0.000000256 18 1 0.000000682 0.000007149 -0.000002550 19 1 0.000005389 0.000007311 -0.000002426 20 1 0.000005584 0.000005049 -0.000002097 21 1 0.000002683 0.000008535 -0.000003703 22 35 0.000013591 0.000010252 -0.000013136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055319 RMS 0.000016416 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026666 RMS 0.000006679 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00174 0.00235 0.00471 0.00991 0.01629 Eigenvalues --- 0.01707 0.01749 0.02102 0.02133 0.02327 Eigenvalues --- 0.02480 0.02676 0.02758 0.02813 0.03737 Eigenvalues --- 0.04512 0.05135 0.05668 0.06427 0.07047 Eigenvalues --- 0.09468 0.11079 0.11685 0.12125 0.12524 Eigenvalues --- 0.13028 0.13615 0.14673 0.15307 0.16672 Eigenvalues --- 0.17947 0.18868 0.19130 0.19532 0.19921 Eigenvalues --- 0.20232 0.21202 0.22468 0.24171 0.27958 Eigenvalues --- 0.29449 0.32008 0.33409 0.34549 0.34808 Eigenvalues --- 0.35829 0.36056 0.36114 0.36248 0.36377 Eigenvalues --- 0.39827 0.42123 0.42321 0.43459 0.47288 Eigenvalues --- 0.47506 0.49002 0.49249 0.51457 0.87408 Angle between quadratic step and forces= 73.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00108606 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92613 -0.00003 0.00000 -0.00024 -0.00024 2.92589 R2 2.84244 -0.00002 0.00000 -0.00015 -0.00015 2.84229 R3 2.06184 -0.00001 0.00000 -0.00002 -0.00002 2.06182 R4 3.78966 0.00002 0.00000 0.00042 0.00042 3.79008 R5 2.88792 0.00000 0.00000 0.00002 0.00002 2.88794 R6 2.06344 0.00000 0.00000 -0.00001 -0.00001 2.06343 R7 2.67172 0.00001 0.00000 0.00010 0.00010 2.67182 R8 2.53211 0.00000 0.00000 -0.00001 -0.00001 2.53210 R9 2.29547 -0.00002 0.00000 -0.00003 -0.00003 2.29544 R10 1.84658 -0.00001 0.00000 -0.00001 -0.00001 1.84657 R11 1.84265 0.00000 0.00000 0.00001 0.00001 1.84266 R12 2.64860 -0.00001 0.00000 -0.00001 -0.00001 2.64859 R13 2.64379 0.00001 0.00000 0.00004 0.00004 2.64382 R14 2.63152 0.00000 0.00000 -0.00001 -0.00001 2.63151 R15 2.05325 0.00000 0.00000 0.00001 0.00001 2.05326 R16 2.64134 0.00000 0.00000 -0.00001 -0.00001 2.64133 R17 2.05335 0.00000 0.00000 0.00000 0.00000 2.05335 R18 2.63510 0.00001 0.00000 0.00002 0.00002 2.63512 R19 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R20 2.63757 -0.00001 0.00000 -0.00003 -0.00003 2.63754 R21 2.05330 0.00000 0.00000 0.00000 0.00000 2.05329 R22 2.05439 0.00000 0.00000 0.00000 0.00000 2.05440 A1 1.97711 0.00001 0.00000 0.00019 0.00019 1.97731 A2 1.89056 0.00000 0.00000 0.00014 0.00014 1.89070 A3 1.90071 0.00001 0.00000 0.00000 0.00000 1.90071 A4 1.93913 0.00000 0.00000 0.00010 0.00010 1.93922 A5 1.93836 -0.00001 0.00000 -0.00024 -0.00024 1.93812 A6 1.80986 -0.00001 0.00000 -0.00023 -0.00023 1.80963 A7 1.93954 0.00002 0.00000 0.00019 0.00019 1.93973 A8 1.92119 0.00000 0.00000 0.00011 0.00011 1.92130 A9 1.90211 -0.00001 0.00000 -0.00012 -0.00012 1.90198 A10 1.92964 -0.00001 0.00000 -0.00008 -0.00008 1.92957 A11 1.88311 0.00000 0.00000 0.00000 0.00000 1.88311 A12 1.88688 0.00000 0.00000 -0.00011 -0.00011 1.88677 A13 1.99477 -0.00001 0.00000 -0.00006 -0.00006 1.99471 A14 2.12208 -0.00001 0.00000 0.00000 0.00000 2.12207 A15 2.16594 0.00001 0.00000 0.00007 0.00007 2.16600 A16 1.86572 0.00000 0.00000 0.00001 0.00001 1.86573 A17 1.84852 -0.00001 0.00000 -0.00008 -0.00008 1.84844 A18 2.12331 0.00000 0.00000 -0.00005 -0.00005 2.12327 A19 2.08068 0.00000 0.00000 0.00007 0.00007 2.08075 A20 2.07824 0.00000 0.00000 -0.00002 -0.00002 2.07822 A21 2.10123 0.00000 0.00000 0.00001 0.00001 2.10124 A22 2.08600 0.00000 0.00000 0.00001 0.00001 2.08601 A23 2.09560 0.00000 0.00000 -0.00003 -0.00003 2.09558 A24 2.09813 0.00000 0.00000 0.00000 0.00000 2.09812 A25 2.08912 0.00000 0.00000 -0.00001 -0.00001 2.08910 A26 2.09592 0.00000 0.00000 0.00001 0.00001 2.09594 A27 2.08960 0.00000 0.00000 0.00000 0.00000 2.08960 A28 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A29 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A30 2.09494 0.00000 0.00000 -0.00001 -0.00001 2.09493 A31 2.09856 0.00000 0.00000 -0.00001 -0.00001 2.09856 A32 2.08968 0.00000 0.00000 0.00001 0.00001 2.08970 A33 2.10421 0.00000 0.00000 0.00001 0.00001 2.10422 A34 2.08808 0.00000 0.00000 -0.00005 -0.00005 2.08804 A35 2.09088 0.00000 0.00000 0.00003 0.00003 2.09091 D1 3.12319 0.00001 0.00000 0.00034 0.00034 3.12353 D2 -1.01628 0.00001 0.00000 0.00045 0.00045 -1.01583 D3 1.05029 0.00000 0.00000 0.00030 0.00030 1.05059 D4 0.96358 0.00000 0.00000 -0.00002 -0.00002 0.96356 D5 3.10729 0.00000 0.00000 0.00009 0.00009 3.10738 D6 -1.10932 -0.00001 0.00000 -0.00006 -0.00006 -1.10938 D7 -0.99382 0.00000 0.00000 0.00017 0.00017 -0.99364 D8 1.14990 0.00000 0.00000 0.00028 0.00028 1.15018 D9 -3.06672 0.00000 0.00000 0.00014 0.00014 -3.06658 D10 1.21160 0.00000 0.00000 -0.00167 -0.00167 1.20994 D11 -1.88256 -0.00001 0.00000 -0.00185 -0.00185 -1.88441 D12 -2.93880 0.00001 0.00000 -0.00127 -0.00127 -2.94007 D13 0.25022 0.00001 0.00000 -0.00145 -0.00145 0.24877 D14 -0.93391 -0.00001 0.00000 -0.00164 -0.00164 -0.93554 D15 2.25511 -0.00001 0.00000 -0.00181 -0.00181 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File lengths (MBytes): RWF= 157 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Aug 8 06:41:21 2018.