Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262036/Gau-389870.inp" -scrdir="/scratch/webmo-1704971/262036/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 389872. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=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; ------------------------------------------ C9H10O3 4′-methoxyphenylacetic acid C1 2 ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 O 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 H 11 B11 10 A10 5 D9 0 H 11 B12 10 A11 5 D10 0 H 11 B13 10 A12 5 D11 0 H 4 B14 5 A13 6 D12 0 Br 3 B15 4 A14 5 D13 0 C 1 B16 2 A15 3 D14 0 O 17 B17 1 A16 2 D15 0 H 18 B18 17 A17 1 D16 0 O 17 B19 1 A18 2 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.50593 B2 1.38919 B3 1.39472 B4 1.3927 B5 1.3982 B6 1.39891 B7 1.08407 B8 1.0828 B9 1.36443 B10 1.4197 B11 1.08792 B12 1.09432 B13 1.09442 B14 1.08084 B15 1.0849 B16 1.51746 B17 1.3592 B18 0.97014 B19 1.20166 B20 1.09603 B21 1.09205 A1 120.82595 A2 121.72959 A3 119.47503 A4 119.45758 A5 117.92419 A6 119.70986 A7 121.14857 A8 124.70233 A9 118.31998 A10 105.90756 A11 111.36363 A12 111.39089 A13 121.21934 A14 118.62181 A15 114.88953 A16 110.65873 A17 106.70525 A18 126.98712 A19 111.16181 A20 111.18632 D1 179.91087 D2 -0.00129 D3 -0.07668 D4 0.04818 D5 -179.56192 D6 -179.93095 D7 -179.89492 D8 -0.72656 D9 -179.60302 D10 -60.83905 D11 61.64172 D12 179.8451 D13 179.94659 D14 106.54121 D15 -168.83002 D16 -178.28717 D17 12.3171 D18 -133.12136 D19 -15.94578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5059 estimate D2E/DX2 ! ! R2 R(1,17) 1.5175 estimate D2E/DX2 ! ! R3 R(1,21) 1.096 estimate D2E/DX2 ! ! R4 R(1,22) 1.092 estimate D2E/DX2 ! ! R5 R(2,3) 1.3892 estimate D2E/DX2 ! ! R6 R(2,7) 1.3989 estimate D2E/DX2 ! ! R7 R(2,16) 2.1443 estimate D2E/DX2 ! ! R8 R(3,4) 1.3947 estimate D2E/DX2 ! ! R9 R(3,16) 1.0849 estimate D2E/DX2 ! ! R10 R(4,5) 1.3927 estimate D2E/DX2 ! ! R11 R(4,15) 1.0808 estimate D2E/DX2 ! ! R12 R(4,16) 2.1382 estimate D2E/DX2 ! ! R13 R(5,6) 1.3982 estimate D2E/DX2 ! ! R14 R(5,10) 1.3644 estimate D2E/DX2 ! ! R15 R(6,7) 1.3824 estimate D2E/DX2 ! ! R16 R(6,9) 1.0828 estimate D2E/DX2 ! ! R17 R(7,8) 1.0841 estimate D2E/DX2 ! ! R18 R(10,11) 1.4197 estimate D2E/DX2 ! ! R19 R(11,12) 1.0879 estimate D2E/DX2 ! ! R20 R(11,13) 1.0943 estimate D2E/DX2 ! ! R21 R(11,14) 1.0944 estimate D2E/DX2 ! ! R22 R(17,18) 1.3592 estimate D2E/DX2 ! ! R23 R(17,20) 1.2017 estimate D2E/DX2 ! ! R24 R(18,19) 0.9701 estimate D2E/DX2 ! ! A1 A(2,1,17) 114.8895 estimate D2E/DX2 ! ! A2 A(2,1,21) 111.1618 estimate D2E/DX2 ! ! A3 A(2,1,22) 111.1863 estimate D2E/DX2 ! ! A4 A(17,1,21) 105.9827 estimate D2E/DX2 ! ! A5 A(17,1,22) 107.589 estimate D2E/DX2 ! ! A6 A(21,1,22) 105.4659 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.826 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.2497 estimate D2E/DX2 ! ! A9 A(1,2,16) 94.7406 estimate D2E/DX2 ! ! A10 A(3,2,7) 117.9242 estimate D2E/DX2 ! ! A11 A(7,2,16) 144.0095 estimate D2E/DX2 ! ! A12 A(2,3,4) 121.7296 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.475 estimate D2E/DX2 ! ! A14 A(3,4,15) 119.3056 estimate D2E/DX2 ! ! A15 A(5,4,15) 121.2193 estimate D2E/DX2 ! ! A16 A(5,4,16) 145.923 estimate D2E/DX2 ! ! A17 A(15,4,16) 92.8576 estimate D2E/DX2 ! ! A18 A(4,5,6) 119.4576 estimate D2E/DX2 ! ! A19 A(4,5,10) 124.7023 estimate D2E/DX2 ! ! A20 A(6,5,10) 115.8399 estimate D2E/DX2 ! ! A21 A(5,6,7) 120.1853 estimate D2E/DX2 ! ! A22 A(5,6,9) 118.666 estimate D2E/DX2 ! ! A23 A(7,6,9) 121.1486 estimate D2E/DX2 ! ! A24 A(2,7,6) 121.2282 estimate D2E/DX2 ! ! A25 A(2,7,8) 119.7099 estimate D2E/DX2 ! ! A26 A(6,7,8) 119.0604 estimate D2E/DX2 ! ! A27 A(5,10,11) 118.32 estimate D2E/DX2 ! ! A28 A(10,11,12) 105.9076 estimate D2E/DX2 ! ! A29 A(10,11,13) 111.3636 estimate D2E/DX2 ! ! A30 A(10,11,14) 111.3909 estimate D2E/DX2 ! ! A31 A(12,11,13) 109.3374 estimate D2E/DX2 ! ! A32 A(12,11,14) 109.3179 estimate D2E/DX2 ! ! A33 A(13,11,14) 109.4388 estimate D2E/DX2 ! ! A34 A(2,16,4) 69.1963 estimate D2E/DX2 ! ! A35 A(1,17,18) 110.6587 estimate D2E/DX2 ! ! A36 A(1,17,20) 126.9871 estimate D2E/DX2 ! ! A37 A(18,17,20) 122.344 estimate D2E/DX2 ! ! A38 A(17,18,19) 106.7053 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 106.5412 estimate D2E/DX2 ! ! D2 D(17,1,2,7) -73.6007 estimate D2E/DX2 ! ! D3 D(17,1,2,16) 106.5251 estimate D2E/DX2 ! ! D4 D(21,1,2,3) -133.1214 estimate D2E/DX2 ! ! D5 D(21,1,2,7) 46.7367 estimate D2E/DX2 ! ! D6 D(21,1,2,16) -133.1375 estimate D2E/DX2 ! ! D7 D(22,1,2,3) -15.9458 estimate D2E/DX2 ! ! D8 D(22,1,2,7) 163.9123 estimate D2E/DX2 ! ! D9 D(22,1,2,16) -15.9619 estimate D2E/DX2 ! ! D10 D(2,1,17,18) -168.83 estimate D2E/DX2 ! ! D11 D(2,1,17,20) 12.3171 estimate D2E/DX2 ! ! D12 D(21,1,17,18) 68.0185 estimate D2E/DX2 ! ! D13 D(21,1,17,20) -110.8344 estimate D2E/DX2 ! ! D14 D(22,1,17,18) -44.426 estimate D2E/DX2 ! ! D15 D(22,1,17,20) 136.7211 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 179.9109 estimate D2E/DX2 ! ! D17 D(7,2,3,4) 0.0482 estimate D2E/DX2 ! ! D18 D(1,2,7,6) -179.8792 estimate D2E/DX2 ! ! D19 D(1,2,7,8) 0.576 estimate D2E/DX2 ! ! D20 D(3,2,7,6) -0.0172 estimate D2E/DX2 ! ! D21 D(3,2,7,8) -179.5619 estimate D2E/DX2 ! ! D22 D(16,2,7,6) -0.0926 estimate D2E/DX2 ! ! D23 D(16,2,7,8) -179.6374 estimate D2E/DX2 ! ! D24 D(1,2,16,4) 179.9373 estimate D2E/DX2 ! ! D25 D(7,2,16,4) 0.1204 estimate D2E/DX2 ! ! D26 D(2,3,4,5) -0.0013 estimate D2E/DX2 ! ! D27 D(2,3,4,15) -179.9246 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.0767 estimate D2E/DX2 ! ! D29 D(3,4,5,10) -179.8949 estimate D2E/DX2 ! ! D30 D(15,4,5,6) 179.8451 estimate D2E/DX2 ! ! D31 D(15,4,5,10) 0.0269 estimate D2E/DX2 ! ! D32 D(16,4,5,6) -0.0342 estimate D2E/DX2 ! ! D33 D(16,4,5,10) -179.8525 estimate D2E/DX2 ! ! D34 D(5,4,16,2) -0.0523 estimate D2E/DX2 ! ! D35 D(15,4,16,2) -179.9489 estimate D2E/DX2 ! ! D36 D(4,5,6,7) 0.1074 estimate D2E/DX2 ! ! D37 D(4,5,6,9) 179.9811 estimate D2E/DX2 ! ! D38 D(10,5,6,7) 179.9414 estimate D2E/DX2 ! ! D39 D(10,5,6,9) -0.1849 estimate D2E/DX2 ! ! D40 D(4,5,10,11) -0.7266 estimate D2E/DX2 ! ! D41 D(6,5,10,11) 179.4493 estimate D2E/DX2 ! ! D42 D(5,6,7,2) -0.0604 estimate D2E/DX2 ! ! D43 D(5,6,7,8) 179.4872 estimate D2E/DX2 ! ! D44 D(9,6,7,2) -179.931 estimate D2E/DX2 ! ! D45 D(9,6,7,8) -0.3833 estimate D2E/DX2 ! ! D46 D(5,10,11,12) -179.603 estimate D2E/DX2 ! ! D47 D(5,10,11,13) -60.8391 estimate D2E/DX2 ! ! D48 D(5,10,11,14) 61.6417 estimate D2E/DX2 ! ! D49 D(1,17,18,19) -178.2872 estimate D2E/DX2 ! ! D50 D(20,17,18,19) 0.6283 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 122 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 1.505925 3 6 0 1.192934 0.000000 2.217789 4 6 0 1.214931 0.001845 3.612337 5 6 0 0.013449 0.003771 4.316640 6 6 0 -1.195422 0.005453 3.614082 7 6 0 -1.195945 0.002962 2.231637 8 1 0 -2.143721 -0.004156 1.705439 9 1 0 -2.121899 0.006627 4.174518 10 8 0 -0.089414 0.007731 5.677179 11 6 0 1.105932 -0.005753 6.443015 12 1 0 0.792592 -0.007030 7.484836 13 1 0 1.698266 -0.903599 6.241670 14 1 0 1.714332 0.883053 6.249021 15 1 0 2.165670 0.003015 4.126440 16 35 0 2.136944 -0.000600 1.683140 17 6 0 -0.391902 -1.319552 -0.638653 18 8 0 -0.130061 -1.303291 -1.972298 19 1 0 -0.425631 -2.157372 -2.324953 20 8 0 -0.887265 -2.268272 -0.092265 21 1 0 -0.698665 0.746051 -0.395670 22 1 0 0.979056 0.279738 -0.394668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505925 0.000000 3 C 2.518269 1.389187 0.000000 4 C 3.811173 2.431673 1.394723 0.000000 5 C 4.316663 2.810750 2.407566 1.392697 0.000000 6 C 3.806659 2.423507 2.766569 2.410356 1.398199 7 C 2.531896 1.398911 2.388921 2.778247 2.410368 8 H 2.739358 2.152990 3.375765 3.862232 3.387007 9 H 4.682852 3.409383 3.849279 3.383859 2.140074 10 O 5.677889 4.172220 3.689425 2.442319 1.364428 11 C 6.537244 5.059444 4.226126 2.832786 2.390624 12 H 7.526688 6.031221 5.282245 3.895472 3.262614 13 H 6.531389 5.111544 4.154933 2.822558 2.714345 14 H 6.539800 5.120125 4.159624 2.824541 2.720338 15 H 4.660219 3.399593 2.142235 1.080837 2.160609 16 Br 2.720201 2.144280 1.084899 2.138204 3.382983 17 C 1.517459 2.548336 3.523093 4.732749 5.144941 18 O 2.367582 3.716655 4.583200 5.890717 6.424932 19 H 3.200128 4.417130 5.283040 6.527256 6.998149 20 O 2.437378 2.913162 3.848199 4.826669 5.041023 21 H 1.096029 2.158886 3.311330 4.503311 4.823272 22 H 1.092047 2.156168 2.636082 4.023550 4.817155 6 7 8 9 10 6 C 0.000000 7 C 1.382448 0.000000 8 H 2.131263 1.084073 0.000000 9 H 1.082798 2.152253 2.469199 0.000000 10 O 2.340861 3.618867 4.471581 2.527644 0.000000 11 C 3.646810 4.799419 5.744987 3.945266 1.419697 12 H 4.351448 5.616982 6.482544 4.410516 2.011412 13 H 4.012982 5.027791 6.012258 4.437937 2.084459 14 H 4.022407 5.038219 6.026264 4.448410 2.084873 15 H 3.399920 3.858852 4.942889 4.287840 2.736827 16 Br 3.851394 3.377723 4.280725 4.934042 4.572646 17 C 4.526260 3.260995 3.208412 5.283773 6.460876 18 O 5.835704 4.529401 4.389571 6.592925 7.761117 19 H 6.367300 5.101268 4.881827 7.057148 8.296676 20 O 4.359104 3.264094 3.152244 4.990484 6.253258 21 H 4.107720 2.775285 2.658131 4.843446 6.147829 22 H 4.568770 3.421215 3.773962 5.528832 6.171138 11 12 13 14 15 11 C 0.000000 12 H 1.087922 0.000000 13 H 1.094315 1.780321 0.000000 14 H 1.094423 1.780194 1.786739 0.000000 15 H 2.547477 3.628260 2.348321 2.341693 0.000000 16 Br 4.870259 5.955418 4.667766 4.669766 2.443472 17 C 7.356602 8.313652 7.202823 7.531782 5.567447 18 O 8.603999 9.590046 8.424477 8.704711 6.646159 19 H 9.157096 10.116323 8.914590 9.345408 7.280287 20 O 7.197341 8.083786 6.976105 7.543943 5.681253 21 H 7.112622 8.055641 7.247131 7.070590 5.404257 22 H 6.844817 7.886926 6.779272 6.711425 4.682419 16 17 18 19 20 16 Br 0.000000 17 C 3.677692 0.000000 18 O 4.494280 1.359204 0.000000 19 H 5.223338 1.883265 0.970144 0.000000 20 O 4.176152 1.201664 2.244788 2.282608 0.000000 21 H 3.594387 2.102346 2.647428 3.496648 3.035420 22 H 2.395116 2.120561 2.495003 3.411546 3.172847 21 22 21 H 0.000000 22 H 1.741321 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 -2.041324 0.209387 -0.766279 2 6 0 -0.571678 0.428907 -0.521817 3 6 0 0.251647 -0.623344 -0.141358 4 6 0 1.615320 -0.441744 0.088134 5 6 0 2.173490 0.824841 -0.066183 6 6 0 1.357848 1.893556 -0.450286 7 6 0 0.008178 1.693041 -0.672425 8 1 0 -0.608872 2.536202 -0.961461 9 1 0 1.805123 2.872825 -0.566169 10 8 0 3.490914 1.122059 0.128030 11 6 0 4.364613 0.078024 0.530749 12 1 0 5.347313 0.533789 0.631520 13 1 0 4.061675 -0.346473 1.492807 14 1 0 4.409472 -0.716883 -0.220164 15 1 0 2.219759 -1.288354 0.381584 16 35 0 -0.168463 -1.615958 -0.017948 17 6 0 -2.957134 0.758928 0.311673 18 8 0 -4.227338 0.307545 0.137688 19 1 0 -4.765363 0.712700 0.835941 20 8 0 -2.657266 1.507601 1.202495 21 1 0 -2.361274 0.680137 -1.702925 22 1 0 -2.267872 -0.852629 -0.881887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1504465 0.4021847 0.3187402 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1183.9694359593 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. NBasis= 431 RedAO= T EigKep= 1.87D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 8.28D-07 NBFU= 430 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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) = -3147.17703620 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 1.9995 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.83647 -62.51616 -56.33042 -56.33031 -56.32891 Alpha occ. eigenvalues -- -19.17992 -19.16239 -19.12427 -10.31553 -10.27346 Alpha occ. eigenvalues -- -10.23851 -10.22956 -10.19873 -10.17804 -10.17238 Alpha occ. eigenvalues -- -10.16684 -10.15578 -8.76868 -6.61458 -6.58208 Alpha occ. eigenvalues -- -6.57771 -2.73962 -2.71353 -2.71049 -2.68743 Alpha occ. eigenvalues -- -2.68739 -1.12050 -1.08970 -1.07482 -1.03244 Alpha occ. eigenvalues -- -0.84455 -0.81608 -0.74638 -0.73889 -0.69674 Alpha occ. eigenvalues -- -0.65674 -0.62225 -0.58354 -0.56225 -0.54445 Alpha occ. eigenvalues -- -0.52276 -0.50484 -0.49622 -0.48667 -0.47709 Alpha occ. eigenvalues -- -0.47317 -0.45966 -0.44853 -0.42756 -0.41375 Alpha occ. eigenvalues -- -0.40510 -0.38724 -0.37239 -0.37035 -0.34060 Alpha occ. eigenvalues -- -0.33778 -0.30535 -0.29427 -0.24476 -0.24285 Alpha occ. eigenvalues -- -0.19031 Alpha virt. eigenvalues -- -0.03565 -0.02397 -0.00909 -0.00492 -0.00025 Alpha virt. eigenvalues -- 0.01615 0.01812 0.02854 0.03184 0.03762 Alpha virt. eigenvalues -- 0.04033 0.05322 0.05913 0.06246 0.06665 Alpha virt. eigenvalues -- 0.07577 0.08232 0.08515 0.08872 0.09823 Alpha virt. eigenvalues -- 0.10468 0.11112 0.11233 0.11946 0.12425 Alpha virt. eigenvalues -- 0.12972 0.13309 0.13930 0.13966 0.15004 Alpha virt. eigenvalues -- 0.15427 0.15822 0.15939 0.16978 0.17365 Alpha virt. eigenvalues -- 0.17752 0.18429 0.18744 0.19432 0.20275 Alpha virt. eigenvalues -- 0.20380 0.21121 0.21268 0.21528 0.21699 Alpha virt. eigenvalues -- 0.21911 0.22181 0.22848 0.23590 0.24481 Alpha virt. eigenvalues -- 0.24681 0.25173 0.25884 0.27063 0.27289 Alpha virt. eigenvalues -- 0.27440 0.28079 0.28520 0.29521 0.29652 Alpha virt. eigenvalues -- 0.30288 0.31167 0.31992 0.32784 0.32943 Alpha virt. eigenvalues -- 0.33337 0.34120 0.34504 0.35014 0.35494 Alpha virt. eigenvalues -- 0.36684 0.36937 0.38798 0.39650 0.42282 Alpha virt. eigenvalues -- 0.42774 0.43793 0.45585 0.46731 0.47529 Alpha virt. eigenvalues -- 0.48119 0.49082 0.50395 0.51291 0.51823 Alpha virt. eigenvalues -- 0.51857 0.53640 0.54128 0.54524 0.55268 Alpha virt. eigenvalues -- 0.55743 0.56588 0.57162 0.57940 0.59475 Alpha virt. eigenvalues -- 0.59896 0.60192 0.60634 0.61372 0.61907 Alpha virt. eigenvalues -- 0.63003 0.63432 0.63984 0.64401 0.65639 Alpha virt. eigenvalues -- 0.66841 0.68042 0.68765 0.69117 0.70126 Alpha virt. eigenvalues -- 0.70891 0.72868 0.73037 0.73503 0.73878 Alpha virt. eigenvalues -- 0.74372 0.76047 0.77002 0.77914 0.80305 Alpha virt. eigenvalues -- 0.81923 0.82258 0.82652 0.84022 0.84416 Alpha virt. eigenvalues -- 0.85418 0.86319 0.86900 0.88618 0.90219 Alpha virt. eigenvalues -- 0.91643 0.92939 0.94074 0.97421 0.97842 Alpha virt. eigenvalues -- 0.99976 1.00371 1.02254 1.03457 1.04457 Alpha virt. eigenvalues -- 1.05165 1.06144 1.06467 1.07380 1.08232 Alpha virt. eigenvalues -- 1.09857 1.11334 1.13127 1.14193 1.16084 Alpha virt. eigenvalues -- 1.16418 1.17552 1.18801 1.19562 1.20637 Alpha virt. eigenvalues -- 1.21164 1.22066 1.23584 1.25561 1.26779 Alpha virt. eigenvalues -- 1.27592 1.28320 1.29989 1.31828 1.33491 Alpha virt. eigenvalues -- 1.34321 1.34861 1.36877 1.37922 1.39508 Alpha virt. eigenvalues -- 1.40916 1.42290 1.43337 1.46326 1.47859 Alpha virt. eigenvalues -- 1.50976 1.52412 1.54293 1.55925 1.56984 Alpha virt. eigenvalues -- 1.57957 1.59841 1.60526 1.61962 1.62336 Alpha virt. eigenvalues -- 1.63327 1.66942 1.70708 1.72116 1.73599 Alpha virt. eigenvalues -- 1.75085 1.76217 1.79426 1.81003 1.82773 Alpha virt. eigenvalues -- 1.84159 1.88782 1.89273 1.91019 1.92674 Alpha virt. eigenvalues -- 1.95005 1.96940 1.99967 2.00761 2.02330 Alpha virt. eigenvalues -- 2.05121 2.06757 2.10958 2.12896 2.15628 Alpha virt. eigenvalues -- 2.16630 2.18071 2.19553 2.21439 2.24581 Alpha virt. eigenvalues -- 2.25762 2.28228 2.30274 2.32679 2.32794 Alpha virt. eigenvalues -- 2.36925 2.37898 2.39048 2.39672 2.43096 Alpha virt. eigenvalues -- 2.44969 2.49344 2.52109 2.53248 2.54437 Alpha virt. eigenvalues -- 2.61862 2.61940 2.62641 2.63278 2.68178 Alpha virt. eigenvalues -- 2.69004 2.70009 2.72192 2.76525 2.80425 Alpha virt. eigenvalues -- 2.81489 2.81903 2.85340 2.87604 2.88082 Alpha virt. eigenvalues -- 2.89937 2.90961 2.92517 2.94284 2.97602 Alpha virt. eigenvalues -- 3.02037 3.04899 3.06864 3.09013 3.09957 Alpha virt. eigenvalues -- 3.11711 3.14669 3.14867 3.18833 3.21158 Alpha virt. eigenvalues -- 3.21950 3.23352 3.25125 3.28248 3.30808 Alpha virt. eigenvalues -- 3.32627 3.34072 3.35975 3.36984 3.39269 Alpha virt. eigenvalues -- 3.39792 3.41989 3.43090 3.43916 3.46281 Alpha virt. eigenvalues -- 3.46959 3.48294 3.50524 3.52766 3.53782 Alpha virt. eigenvalues -- 3.56565 3.56715 3.57763 3.60012 3.60679 Alpha virt. eigenvalues -- 3.62313 3.63890 3.65194 3.67194 3.67349 Alpha virt. eigenvalues -- 3.70125 3.72977 3.75721 3.76352 3.78004 Alpha virt. eigenvalues -- 3.81174 3.82264 3.84270 3.88875 3.91683 Alpha virt. eigenvalues -- 3.94712 3.96513 3.97366 4.00807 4.05211 Alpha virt. eigenvalues -- 4.10153 4.16036 4.16434 4.18322 4.21836 Alpha virt. eigenvalues -- 4.25759 4.31919 4.37705 4.50936 4.60558 Alpha virt. eigenvalues -- 4.70529 4.86250 4.92753 4.99071 5.03606 Alpha virt. eigenvalues -- 5.07355 5.24828 5.27801 5.46669 5.51075 Alpha virt. eigenvalues -- 5.76488 5.90332 6.11584 6.25212 6.35039 Alpha virt. eigenvalues -- 6.41801 6.54439 6.76116 6.77599 6.81157 Alpha virt. eigenvalues -- 6.85400 6.95542 6.98225 6.99910 7.03418 Alpha virt. eigenvalues -- 7.08316 7.09859 7.13186 7.22079 7.29691 Alpha virt. eigenvalues -- 7.35274 7.44079 7.47681 7.51882 7.61273 Alpha virt. eigenvalues -- 7.98852 8.44422 23.78768 23.96585 23.99825 Alpha virt. eigenvalues -- 24.05390 24.09100 24.11171 24.25253 24.27765 Alpha virt. eigenvalues -- 24.49748 48.49606 49.92775 50.00250 50.05173 Alpha virt. eigenvalues -- 289.86862 290.22752 290.845261021.50939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.946794 -1.361281 -0.518036 -0.381891 -0.211134 0.333642 2 C -1.361281 9.098224 -0.398041 -0.515606 -0.293225 -0.688351 3 C -0.518036 -0.398041 10.453270 0.073644 -0.849268 0.301245 4 C -0.381891 -0.515606 0.073644 7.801438 0.401058 -1.967330 5 C -0.211134 -0.293225 -0.849268 0.401058 6.675880 -0.318530 6 C 0.333642 -0.688351 0.301245 -1.967330 -0.318530 8.940905 7 C -0.248758 -0.106503 -1.560268 0.441795 0.089324 -0.186232 8 H -0.013324 0.001064 0.005097 0.006909 0.039705 -0.091020 9 H 0.005143 0.006476 0.011567 0.008833 -0.058961 0.466690 10 O -0.003745 -0.006900 -0.013757 0.245380 0.393949 -0.646888 11 C -0.006126 -0.004229 -0.054401 -0.151110 -0.092073 0.087766 12 H -0.000007 -0.000620 -0.005827 -0.016884 0.032291 0.008135 13 H -0.000106 0.001539 0.023222 0.016576 -0.052025 0.007985 14 H 0.000226 0.004742 0.023552 0.027648 -0.056357 -0.002079 15 H 0.001504 0.002172 -0.155089 0.552380 -0.057825 -0.048278 16 Br 0.108363 -0.201135 -1.079392 -0.193494 0.071362 -0.003556 17 C 0.055795 -0.130708 0.219845 -0.020314 -0.032014 0.067427 18 O -0.030577 0.032060 -0.011082 -0.001481 -0.000221 -0.005833 19 H -0.013215 -0.015126 0.007853 0.000586 -0.000023 0.000651 20 O -0.090618 0.148581 0.018995 -0.000264 -0.012906 -0.020081 21 H 0.330031 -0.049322 0.007400 0.014825 0.003096 -0.001145 22 H 0.553503 -0.166249 -0.037676 -0.034537 -0.005153 0.013942 7 8 9 10 11 12 1 C -0.248758 -0.013324 0.005143 -0.003745 -0.006126 -0.000007 2 C -0.106503 0.001064 0.006476 -0.006900 -0.004229 -0.000620 3 C -1.560268 0.005097 0.011567 -0.013757 -0.054401 -0.005827 4 C 0.441795 0.006909 0.008833 0.245380 -0.151110 -0.016884 5 C 0.089324 0.039705 -0.058961 0.393949 -0.092073 0.032291 6 C -0.186232 -0.091020 0.466690 -0.646888 0.087766 0.008135 7 C 7.182735 0.387934 -0.093078 -0.028975 0.054176 0.001320 8 H 0.387934 0.591812 -0.006441 -0.000643 0.000349 -0.000001 9 H -0.093078 -0.006441 0.574911 0.003879 -0.002785 -0.000044 10 O -0.028975 -0.000643 0.003879 8.416210 0.219816 -0.054362 11 C 0.054176 0.000349 -0.002785 0.219816 4.871586 0.405037 12 H 0.001320 -0.000001 -0.000044 -0.054362 0.405037 0.548795 13 H -0.004489 -0.000000 0.000093 -0.030287 0.411854 -0.027641 14 H -0.004686 -0.000001 0.000089 -0.031927 0.410472 -0.027893 15 H 0.032082 0.000066 -0.000318 -0.005908 0.005703 -0.000016 16 Br 0.039360 -0.001452 -0.000618 -0.007660 0.001756 -0.000270 17 C -0.007986 -0.001512 0.000103 -0.000079 -0.000789 -0.000000 18 O -0.023059 -0.000219 -0.000002 0.000001 -0.000000 0.000000 19 H -0.000163 0.000011 0.000000 -0.000000 -0.000001 0.000000 20 O -0.070079 -0.003129 0.000003 0.000003 -0.000095 0.000000 21 H 0.063653 0.000542 -0.000024 -0.000003 0.000015 0.000000 22 H -0.027549 0.000321 0.000017 -0.000010 -0.000138 -0.000000 13 14 15 16 17 18 1 C -0.000106 0.000226 0.001504 0.108363 0.055795 -0.030577 2 C 0.001539 0.004742 0.002172 -0.201135 -0.130708 0.032060 3 C 0.023222 0.023552 -0.155089 -1.079392 0.219845 -0.011082 4 C 0.016576 0.027648 0.552380 -0.193494 -0.020314 -0.001481 5 C -0.052025 -0.056357 -0.057825 0.071362 -0.032014 -0.000221 6 C 0.007985 -0.002079 -0.048278 -0.003556 0.067427 -0.005833 7 C -0.004489 -0.004686 0.032082 0.039360 -0.007986 -0.023059 8 H -0.000000 -0.000001 0.000066 -0.001452 -0.001512 -0.000219 9 H 0.000093 0.000089 -0.000318 -0.000618 0.000103 -0.000002 10 O -0.030287 -0.031927 -0.005908 -0.007660 -0.000079 0.000001 11 C 0.411854 0.410472 0.005703 0.001756 -0.000789 -0.000000 12 H -0.027641 -0.027893 -0.000016 -0.000270 -0.000000 0.000000 13 H 0.568187 -0.050299 -0.001010 0.000115 0.000037 -0.000000 14 H -0.050299 0.573007 -0.000913 0.000766 -0.000022 0.000000 15 H -0.001010 -0.000913 0.549024 0.022860 -0.000829 -0.000001 16 Br 0.000115 0.000766 0.022860 35.988272 -0.033097 -0.004791 17 C 0.000037 -0.000022 -0.000829 -0.033097 4.872721 0.278732 18 O -0.000000 0.000000 -0.000001 -0.004791 0.278732 8.000787 19 H 0.000000 -0.000000 0.000000 -0.000768 0.009560 0.252809 20 O -0.000001 0.000000 0.000004 -0.002337 0.461395 -0.099236 21 H -0.000000 0.000000 0.000006 0.004969 -0.055023 0.001855 22 H -0.000000 0.000000 -0.000051 0.025083 0.013250 -0.000581 19 20 21 22 1 C -0.013215 -0.090618 0.330031 0.553503 2 C -0.015126 0.148581 -0.049322 -0.166249 3 C 0.007853 0.018995 0.007400 -0.037676 4 C 0.000586 -0.000264 0.014825 -0.034537 5 C -0.000023 -0.012906 0.003096 -0.005153 6 C 0.000651 -0.020081 -0.001145 0.013942 7 C -0.000163 -0.070079 0.063653 -0.027549 8 H 0.000011 -0.003129 0.000542 0.000321 9 H 0.000000 0.000003 -0.000024 0.000017 10 O -0.000000 0.000003 -0.000003 -0.000010 11 C -0.000001 -0.000095 0.000015 -0.000138 12 H 0.000000 0.000000 0.000000 -0.000000 13 H 0.000000 -0.000001 -0.000000 -0.000000 14 H -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000004 0.000006 -0.000051 16 Br -0.000768 -0.002337 0.004969 0.025083 17 C 0.009560 0.461395 -0.055023 0.013250 18 O 0.252809 -0.099236 0.001855 -0.000581 19 H 0.438991 0.027532 -0.000653 0.000266 20 O 0.027532 8.076023 -0.005149 0.000751 21 H -0.000653 -0.005149 0.553693 -0.019802 22 H 0.000266 0.000751 -0.019802 0.522499 Mulliken charges: 1 1 C -0.456181 2 C 0.642435 3 C -0.462851 4 C -0.308161 5 C 0.333049 6 C -0.249066 7 C 0.069446 8 H 0.083933 9 H 0.084470 10 O -0.448096 11 C -0.156784 12 H 0.137988 13 H 0.136251 14 H 0.133675 15 H 0.104435 16 Br 0.265662 17 C 0.303507 18 O -0.389161 19 H 0.291691 20 O -0.429392 21 H 0.151036 22 H 0.162114 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.143031 2 C 0.642435 3 C -0.462851 4 C -0.203726 5 C 0.333049 6 C -0.164596 7 C 0.153379 10 O -0.448096 11 C 0.251130 16 Br 0.265662 17 C 0.303507 18 O -0.097470 20 O -0.429392 Electronic spatial extent (au): = 3316.7672 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3609 Y= -1.7221 Z= -0.7494 Tot= 1.9125 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.4709 YY= -91.0015 ZZ= -89.0400 XY= -4.9686 XZ= 2.9327 YZ= -3.5249 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.0332 YY= -6.4974 ZZ= -4.5358 XY= -4.9686 XZ= 2.9327 YZ= -3.5249 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.8083 YYY= -41.4944 ZZZ= 4.1767 XYY= -6.7968 XXY= -19.0753 XXZ= 28.3608 XZZ= -7.9931 YZZ= -22.0003 YYZ= -8.2232 XYZ= 5.8111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2511.7589 YYYY= -848.0473 ZZZZ= -248.4348 XXXY= -121.5378 XXXZ= -78.7154 YYYX= 11.4926 YYYZ= -11.6507 ZZZX= 3.5197 ZZZY= 5.8771 XXYY= -671.6352 XXZZ= -533.9377 YYZZ= -192.7097 XXYZ= 1.1601 YYXZ= 9.8528 ZZXY= 2.8026 N-N= 1.183969435959D+03 E-N=-9.863551644398D+03 KE= 3.148855874546D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004460874 0.001480512 0.002427077 2 6 -0.110125100 0.001498939 0.014033362 3 6 -2.484524923 0.001645681 1.409857109 4 6 -0.077963478 0.000963197 0.082938843 5 6 0.007428667 0.000179239 0.003939075 6 6 -0.012365517 0.000165285 0.002704543 7 6 0.004941808 0.000373188 -0.001896398 8 1 -0.000491430 -0.000057783 0.000431062 9 1 0.000562994 -0.000161623 -0.000221311 10 8 -0.000783967 -0.000242623 -0.004634034 11 6 0.000649100 0.000020350 0.000161241 12 1 0.000147159 0.000001461 -0.000017041 13 1 -0.000164691 -0.000065451 -0.000061154 14 1 -0.000149981 0.000081569 -0.000067959 15 1 0.001296419 -0.000064971 -0.005711004 16 35 2.678725120 -0.004413351 -1.501109926 17 6 0.001867964 -0.001366031 -0.001597259 18 8 -0.000542213 0.000260332 0.000506910 19 1 -0.000175939 0.000047623 -0.000130963 20 8 0.000340268 -0.000075633 0.000302421 21 1 -0.000720975 -0.000493457 0.001757614 22 1 -0.003490411 0.000223548 -0.003612208 ------------------------------------------------------------------- Cartesian Forces: Max 2.678725120 RMS 0.516619992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.741535400 RMS 0.214680042 Search for a local minimum. Step number 1 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00535 0.00688 0.00926 0.01115 0.01359 Eigenvalues --- 0.01431 0.01781 0.01931 0.02083 0.02156 Eigenvalues --- 0.02162 0.02172 0.02195 0.02231 0.02236 Eigenvalues --- 0.03944 0.05333 0.09914 0.10056 0.10659 Eigenvalues --- 0.11891 0.13119 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20220 Eigenvalues --- 0.21928 0.22762 0.23890 0.24997 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.30236 0.30613 Eigenvalues --- 0.31764 0.34125 0.34307 0.34319 0.34577 Eigenvalues --- 0.35054 0.35507 0.35658 0.35893 0.42019 Eigenvalues --- 0.42506 0.44868 0.46000 0.46407 0.47772 Eigenvalues --- 0.52063 0.53109 0.53348 1.03991 5.40730 RFO step: Lambda=-8.47231963D-01 EMin= 5.35003123D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.01812909 RMS(Int)= 0.00097835 Iteration 2 RMS(Cart)= 0.00087047 RMS(Int)= 0.00018816 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00018816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84579 0.00035 0.00000 0.00023 0.00023 2.84601 R2 2.86758 0.00099 0.00000 0.00065 0.00065 2.86823 R3 2.07119 -0.00051 0.00000 -0.00033 -0.00033 2.07087 R4 2.06367 -0.00177 0.00000 -0.00112 -0.00112 2.06255 R5 2.62518 -0.48612 0.00000 -0.02688 -0.02747 2.59772 R6 2.64356 0.00077 0.00000 0.00035 0.00034 2.64390 R7 4.05210 0.70885 0.00000 0.14268 0.14310 4.19520 R8 2.63564 -0.47432 0.00000 -0.02607 -0.02667 2.60897 R9 2.05016 1.74154 0.00000 0.21255 0.21235 2.26251 R10 2.63182 -0.00018 0.00000 -0.00020 -0.00019 2.63163 R11 2.04249 -0.00158 0.00000 -0.00099 -0.00099 2.04149 R12 4.04062 0.68327 0.00000 0.12800 0.12846 4.16908 R13 2.64221 0.01793 0.00000 -0.00036 -0.00038 2.64183 R14 2.57839 -0.00458 0.00000 -0.00254 -0.00254 2.57585 R15 2.61245 0.01399 0.00000 -0.00241 -0.00244 2.61000 R16 2.04619 -0.00060 0.00000 -0.00038 -0.00038 2.04582 R17 2.04860 0.00022 0.00000 0.00014 0.00014 2.04874 R18 2.68284 0.00041 0.00000 0.00025 0.00025 2.68308 R19 2.05588 -0.00006 0.00000 -0.00004 -0.00004 2.05584 R20 2.06796 -0.00002 0.00000 -0.00002 -0.00002 2.06794 R21 2.06816 -0.00001 0.00000 -0.00000 -0.00000 2.06816 R22 2.56852 -0.00050 0.00000 -0.00028 -0.00028 2.56825 R23 2.27082 0.00006 0.00000 0.00002 0.00002 2.27084 R24 1.83331 0.00006 0.00000 0.00003 0.00003 1.83334 A1 2.00520 -0.00008 0.00000 -0.00005 -0.00005 2.00515 A2 1.94014 -0.00291 0.00000 -0.00228 -0.00228 1.93786 A3 1.94057 0.00489 0.00000 0.00386 0.00386 1.94443 A4 1.84975 0.00165 0.00000 0.00121 0.00121 1.85096 A5 1.87778 -0.00307 0.00000 -0.00235 -0.00235 1.87543 A6 1.84073 -0.00071 0.00000 -0.00057 -0.00057 1.84016 A7 2.10881 0.22170 0.00000 0.02399 0.02366 2.13247 A8 2.11621 0.00984 0.00000 -0.01009 -0.01004 2.10616 A9 1.65354 -0.17947 0.00000 -0.01166 -0.01129 1.64225 A10 2.05817 -0.23154 0.00000 -0.01390 -0.01362 2.04454 A11 2.51344 0.16963 0.00000 0.02175 0.02133 2.53477 A12 2.12458 0.52701 0.00000 0.02718 0.02720 2.15178 A13 2.08523 -0.23175 0.00000 -0.01310 -0.01285 2.07239 A14 2.08228 0.21088 0.00000 0.01517 0.01489 2.09716 A15 2.11568 0.02087 0.00000 -0.00208 -0.00204 2.11364 A16 2.54684 0.18066 0.00000 0.02802 0.02765 2.57449 A17 1.62067 -0.20153 0.00000 -0.02594 -0.02561 1.59506 A18 2.08493 -0.02323 0.00000 0.00259 0.00243 2.08736 A19 2.17647 0.01186 0.00000 -0.00113 -0.00105 2.17542 A20 2.02179 0.01137 0.00000 -0.00147 -0.00139 2.02040 A21 2.09763 -0.01805 0.00000 -0.00655 -0.00675 2.09088 A22 2.07111 0.00892 0.00000 0.00320 0.00330 2.07441 A23 2.11444 0.00913 0.00000 0.00335 0.00345 2.11790 A24 2.11583 -0.02244 0.00000 0.00378 0.00359 2.11942 A25 2.08933 0.01185 0.00000 -0.00141 -0.00132 2.08801 A26 2.07800 0.01059 0.00000 -0.00236 -0.00227 2.07573 A27 2.06507 -0.00120 0.00000 -0.00083 -0.00083 2.06425 A28 1.84844 0.00028 0.00000 0.00021 0.00021 1.84865 A29 1.94366 -0.00024 0.00000 -0.00018 -0.00018 1.94348 A30 1.94414 -0.00024 0.00000 -0.00018 -0.00018 1.94395 A31 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A32 1.90796 0.00000 0.00000 0.00000 0.00000 1.90796 A33 1.91007 0.00021 0.00000 0.00016 0.00016 1.91022 A34 1.20770 -0.28657 0.00000 -0.04959 -0.04825 1.15945 A35 1.93136 -0.00005 0.00000 -0.00003 -0.00003 1.93133 A36 2.21634 -0.00024 0.00000 -0.00017 -0.00017 2.21618 A37 2.13531 0.00028 0.00000 0.00019 0.00019 2.13550 A38 1.86236 0.00015 0.00000 0.00011 0.00011 1.86247 D1 1.85949 -0.00045 0.00000 -0.00051 -0.00051 1.85899 D2 -1.28457 -0.00108 0.00000 -0.00094 -0.00094 -1.28552 D3 1.85921 -0.00163 0.00000 -0.00114 -0.00114 1.85807 D4 -2.32341 -0.00056 0.00000 -0.00070 -0.00069 -2.32410 D5 0.81571 -0.00119 0.00000 -0.00112 -0.00113 0.81458 D6 -2.32369 -0.00174 0.00000 -0.00133 -0.00133 -2.32502 D7 -0.27831 -0.00018 0.00000 -0.00041 -0.00041 -0.27871 D8 2.86081 -0.00082 0.00000 -0.00084 -0.00084 2.85997 D9 -0.27859 -0.00137 0.00000 -0.00104 -0.00104 -0.27963 D10 -2.94664 -0.00272 0.00000 -0.00224 -0.00224 -2.94888 D11 0.21497 -0.00240 0.00000 -0.00195 -0.00195 0.21302 D12 1.18715 -0.00017 0.00000 -0.00019 -0.00019 1.18696 D13 -1.93443 0.00015 0.00000 0.00010 0.00010 -1.93432 D14 -0.77538 0.00122 0.00000 0.00094 0.00094 -0.77444 D15 2.38623 0.00155 0.00000 0.00123 0.00123 2.38746 D16 3.14004 -0.00038 0.00000 -0.00022 -0.00023 3.13981 D17 0.00084 -0.00007 0.00000 0.00019 0.00019 0.00103 D18 -3.13948 0.00028 0.00000 0.00030 0.00030 -3.13918 D19 0.01005 0.00016 0.00000 0.00018 0.00018 0.01023 D20 -0.00030 0.00028 0.00000 -0.00006 -0.00006 -0.00036 D21 -3.13395 0.00016 0.00000 -0.00018 -0.00018 -3.13413 D22 -0.00162 0.00029 0.00000 0.00054 0.00054 -0.00108 D23 -3.13526 0.00017 0.00000 0.00041 0.00042 -3.13485 D24 3.14050 -0.00042 0.00000 -0.00047 -0.00046 3.14004 D25 0.00210 -0.00049 0.00000 -0.00066 -0.00065 0.00145 D26 -0.00002 -0.00017 0.00000 -0.00031 -0.00031 -0.00033 D27 -3.14028 0.00002 0.00000 -0.00013 -0.00013 -3.14041 D28 -0.00134 0.00026 0.00000 0.00029 0.00029 -0.00105 D29 -3.13976 0.00007 0.00000 0.00015 0.00015 -3.13960 D30 3.13889 0.00020 0.00000 0.00012 0.00012 3.13901 D31 0.00047 0.00001 0.00000 -0.00001 -0.00001 0.00046 D32 -0.00060 -0.00021 0.00000 -0.00029 -0.00030 -0.00089 D33 -3.13902 -0.00040 0.00000 -0.00043 -0.00043 -3.13945 D34 -0.00091 0.00057 0.00000 0.00054 0.00054 -0.00037 D35 -3.14070 0.00017 0.00000 0.00019 0.00018 -3.14052 D36 0.00187 -0.00025 0.00000 -0.00018 -0.00019 0.00169 D37 3.14126 -0.00018 0.00000 -0.00012 -0.00012 3.14114 D38 3.14057 -0.00007 0.00000 -0.00006 -0.00006 3.14051 D39 -0.00323 -0.00000 0.00000 0.00001 0.00000 -0.00322 D40 -0.01268 0.00011 0.00000 0.00011 0.00011 -0.01257 D41 3.13198 -0.00001 0.00000 -0.00003 -0.00003 3.13196 D42 -0.00105 0.00006 0.00000 0.00007 0.00007 -0.00098 D43 3.13264 0.00019 0.00000 0.00020 0.00020 3.13284 D44 -3.14039 -0.00000 0.00000 0.00001 0.00001 -3.14038 D45 -0.00669 0.00012 0.00000 0.00013 0.00013 -0.00656 D46 -3.13466 -0.00001 0.00000 -0.00001 -0.00001 -3.13467 D47 -1.06184 0.00003 0.00000 0.00003 0.00003 -1.06182 D48 1.07585 -0.00005 0.00000 -0.00004 -0.00004 1.07581 D49 -3.11170 0.00033 0.00000 0.00029 0.00029 -3.11141 D50 0.01097 0.00002 0.00000 0.00001 0.00001 0.01098 Item Value Threshold Converged? Maximum Force 1.741535 0.000450 NO RMS Force 0.214680 0.000300 NO Maximum Displacement 0.164297 0.001800 NO RMS Displacement 0.018316 0.001200 NO Predicted change in Energy=-4.375751D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001695 0.000875 0.003405 2 6 0 0.008521 -0.000046 1.509415 3 6 0 1.176914 0.001492 2.233658 4 6 0 1.212928 0.002748 3.613797 5 6 0 0.009754 0.002860 4.315012 6 6 0 -1.198877 0.002981 3.612442 7 6 0 -1.189941 0.000966 2.231319 8 1 0 -2.135351 -0.007213 1.700747 9 1 0 -2.127081 0.002641 4.169631 10 8 0 -0.095026 0.006267 5.674056 11 6 0 1.099948 -0.005731 6.440739 12 1 0 0.786157 -0.007773 7.482402 13 1 0 1.693573 -0.902705 6.239358 14 1 0 1.707073 0.884055 6.247254 15 1 0 2.160845 0.005040 4.131986 16 35 0 2.223887 0.001603 1.652879 17 6 0 -0.395099 -1.319478 -0.633482 18 8 0 -0.144996 -1.300832 -1.969198 19 1 0 -0.441161 -2.155312 -2.320432 20 8 0 -0.882931 -2.270191 -0.083763 21 1 0 -0.705303 0.746026 -0.384648 22 1 0 0.972042 0.282347 -0.401415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506045 0.000000 3 C 2.522528 1.374653 0.000000 4 C 3.809231 2.424670 1.380610 0.000000 5 C 4.311622 2.805598 2.386273 1.392598 0.000000 6 C 3.802420 2.424983 2.746895 2.411805 1.397996 7 C 2.524981 1.399091 2.366855 2.772188 2.404380 8 H 2.726449 2.152405 3.354872 3.856271 3.381709 9 H 4.677040 3.411385 3.829408 3.385942 2.141774 10 O 5.671421 4.165932 3.667995 2.440373 1.363082 11 C 6.530920 5.050663 4.207791 2.829211 2.388998 12 H 7.520384 6.023400 5.263278 3.892088 3.261177 13 H 6.525143 5.101622 4.138857 2.818587 2.712638 14 H 6.533417 5.110169 4.143542 2.820634 2.718631 15 H 4.660663 3.392699 2.138173 1.080312 2.158865 16 Br 2.770194 2.220006 1.197270 2.206182 3.462562 17 C 1.517803 2.548690 3.526568 4.730054 5.138100 18 O 2.367729 3.717037 4.594290 5.891784 6.419880 19 H 3.200389 4.417591 5.292419 6.527504 6.992149 20 O 2.437605 2.913154 3.843689 4.819837 5.031190 21 H 1.095856 2.157231 3.309471 4.496625 4.811487 22 H 1.091452 2.158562 2.657906 4.032137 4.821700 6 7 8 9 10 6 C 0.000000 7 C 1.381154 0.000000 8 H 2.128771 1.084147 0.000000 9 H 1.082599 2.152972 2.468917 0.000000 10 O 2.338536 3.612659 4.466575 2.528350 0.000000 11 C 3.644713 4.791957 5.738874 3.946101 1.419827 12 H 4.349375 5.610607 6.477865 4.411521 2.011665 13 H 4.010888 5.019527 6.005127 4.438560 2.084438 14 H 4.020332 5.029937 6.019078 4.449060 2.084856 15 H 3.399657 3.852314 4.936434 4.288092 2.732569 16 Br 3.944008 3.462486 4.359509 5.026426 4.641900 17 C 4.519163 3.253065 3.193610 5.274244 6.452339 18 O 5.827976 4.520059 4.370751 6.581255 7.754375 19 H 6.358566 5.092017 4.863588 7.044146 8.288791 20 O 4.350755 3.257609 3.142309 4.980466 6.241437 21 H 4.095420 2.762838 2.638424 4.828616 6.134132 22 H 4.571869 3.418279 3.762821 5.529670 6.174641 11 12 13 14 15 11 C 0.000000 12 H 1.087903 0.000000 13 H 1.094307 1.780300 0.000000 14 H 1.094421 1.780178 1.786829 0.000000 15 H 2.540857 3.621494 2.341658 2.335152 0.000000 16 Br 4.918017 6.004206 4.704763 4.706814 2.479911 17 C 7.348857 8.305631 7.195289 7.524574 5.567485 18 O 8.599663 9.584978 8.421356 8.701378 6.651817 19 H 9.151711 10.110083 8.910450 9.341193 7.285002 20 O 7.185312 8.071633 6.963494 7.532541 5.675720 21 H 7.099998 8.042583 7.235356 7.058380 5.400357 22 H 6.849410 7.891343 6.784159 6.716183 4.694878 16 17 18 19 20 16 Br 0.000000 17 C 3.719111 0.000000 18 O 4.519667 1.359057 0.000000 19 H 5.248044 1.883226 0.970161 0.000000 20 O 4.222475 1.201676 2.244787 2.282771 0.000000 21 H 3.644974 2.103439 2.648466 3.497827 3.036388 22 H 2.421994 2.118672 2.492424 3.409098 3.171321 21 22 21 H 0.000000 22 H 1.740335 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 -2.032870 0.243671 -0.769606 2 6 0 -0.561483 0.447550 -0.521364 3 6 0 0.267936 -0.583474 -0.148905 4 6 0 1.619525 -0.422903 0.082409 5 6 0 2.178629 0.843719 -0.067254 6 6 0 1.366486 1.916526 -0.446600 7 6 0 0.018485 1.712359 -0.667492 8 1 0 -0.599809 2.555848 -0.953173 9 1 0 1.813579 2.896063 -0.559008 10 8 0 3.495330 1.137456 0.127703 11 6 0 4.366405 0.089333 0.525916 12 1 0 5.350362 0.541887 0.628651 13 1 0 4.062233 -0.338397 1.486143 14 1 0 4.409006 -0.702363 -0.228511 15 1 0 2.224877 -1.269421 0.372287 16 35 0 -0.189836 -1.681529 -0.014088 17 6 0 -2.945319 0.795082 0.310722 18 8 0 -4.219905 0.359333 0.130196 19 1 0 -4.755247 0.765153 0.830148 20 8 0 -2.639148 1.533583 1.207885 21 1 0 -2.344404 0.724399 -1.703815 22 1 0 -2.273308 -0.813809 -0.892874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0953838 0.4027915 0.3147391 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1166.7968797158 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. NBasis= 431 RedAO= T EigKep= 1.77D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 7.65D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262036/Gau-389872.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000016 -0.000078 0.002161 Ang= -0.25 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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) = -3147.68102097 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003316641 0.001193062 0.001086875 2 6 -0.096556556 0.000947107 0.008444517 3 6 -1.457575128 -0.000333476 0.811373700 4 6 -0.067030873 0.000781926 0.075445457 5 6 0.005856072 0.000157198 0.005331306 6 6 -0.008679570 0.000120339 0.001419273 7 6 0.000705098 0.000346951 -0.002278151 8 1 -0.000407556 -0.000036659 0.000342770 9 1 0.000464295 -0.000134743 -0.000162003 10 8 -0.000516914 -0.000209758 -0.002843214 11 6 0.000464929 0.000026671 0.000306613 12 1 0.000122039 0.000001273 -0.000021778 13 1 -0.000136352 -0.000051179 -0.000038524 14 1 -0.000126072 0.000060131 -0.000042765 15 1 0.000801781 -0.000048950 -0.004462175 16 35 1.628962361 -0.001943106 -0.892201106 17 6 0.001405221 -0.000841107 -0.001027652 18 8 -0.000445539 0.000286967 0.000525763 19 1 -0.000124013 0.000051912 -0.000065474 20 8 0.000292317 -0.000141480 0.000302433 21 1 -0.000802114 -0.000515833 0.001499247 22 1 -0.003356785 0.000282753 -0.002935111 ------------------------------------------------------------------- Cartesian Forces: Max 1.628962361 RMS 0.307782779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.030301714 RMS 0.127464803 Search for a local minimum. Step number 2 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.04D-01 DEPred=-4.38D-01 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0005D-01 Trust test= 1.15D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02626475 RMS(Int)= 0.02139925 Iteration 2 RMS(Cart)= 0.01185692 RMS(Int)= 0.00104049 Iteration 3 RMS(Cart)= 0.00021843 RMS(Int)= 0.00103585 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00103585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84601 0.00066 0.00045 0.00000 0.00045 2.84646 R2 2.86823 0.00038 0.00130 0.00000 0.00130 2.86953 R3 2.07087 -0.00037 -0.00065 0.00000 -0.00065 2.07021 R4 2.06255 -0.00183 -0.00225 0.00000 -0.00225 2.06030 R5 2.59772 -0.27464 -0.05493 0.00000 -0.05815 2.53956 R6 2.64390 0.00235 0.00068 0.00000 0.00063 2.64453 R7 4.19520 0.44556 0.28620 0.00000 0.28842 4.48362 R8 2.60897 -0.26443 -0.05334 0.00000 -0.05660 2.55237 R9 2.26251 1.03030 0.42470 0.00000 0.42343 2.68595 R10 2.63163 0.00072 -0.00037 0.00000 -0.00032 2.63131 R11 2.04149 -0.00144 -0.00198 0.00000 -0.00198 2.03951 R12 4.16908 0.42562 0.25692 0.00000 0.25928 4.42836 R13 2.64183 0.01231 -0.00077 0.00000 -0.00082 2.64101 R14 2.57585 -0.00262 -0.00509 0.00000 -0.00509 2.57076 R15 2.61000 0.00925 -0.00489 0.00000 -0.00500 2.60500 R16 2.04582 -0.00048 -0.00075 0.00000 -0.00075 2.04506 R17 2.04874 0.00019 0.00028 0.00000 0.00028 2.04902 R18 2.68308 0.00038 0.00049 0.00000 0.00049 2.68357 R19 2.05584 -0.00006 -0.00007 0.00000 -0.00007 2.05576 R20 2.06794 -0.00003 -0.00003 0.00000 -0.00003 2.06791 R21 2.06816 -0.00001 -0.00001 0.00000 -0.00001 2.06815 R22 2.56825 -0.00055 -0.00055 0.00000 -0.00055 2.56769 R23 2.27084 0.00013 0.00005 0.00000 0.00005 2.27088 R24 1.83334 0.00002 0.00007 0.00000 0.00007 1.83340 A1 2.00515 -0.00068 -0.00009 0.00000 -0.00010 2.00506 A2 1.93786 -0.00235 -0.00457 0.00000 -0.00456 1.93329 A3 1.94443 0.00436 0.00772 0.00000 0.00773 1.95215 A4 1.85096 0.00150 0.00242 0.00000 0.00241 1.85337 A5 1.87543 -0.00231 -0.00471 0.00000 -0.00471 1.87072 A6 1.84016 -0.00067 -0.00113 0.00000 -0.00112 1.83904 A7 2.13247 0.13076 0.04733 0.00000 0.04563 2.17810 A8 2.10616 0.00268 -0.02008 0.00000 -0.01974 2.08642 A9 1.64225 -0.09920 -0.02258 0.00000 -0.02054 1.62171 A10 2.04454 -0.13344 -0.02725 0.00000 -0.02589 2.01866 A11 2.53477 0.09652 0.04266 0.00000 0.04028 2.57505 A12 2.15178 0.30532 0.05440 0.00000 0.05491 2.20670 A13 2.07239 -0.13335 -0.02569 0.00000 -0.02449 2.04790 A14 2.09716 0.12134 0.02977 0.00000 0.02829 2.12545 A15 2.11364 0.01200 -0.00408 0.00000 -0.00380 2.10984 A16 2.57449 0.10612 0.05530 0.00000 0.05326 2.62774 A17 1.59506 -0.11812 -0.05122 0.00000 -0.04946 1.54560 A18 2.08736 -0.01444 0.00487 0.00000 0.00395 2.09131 A19 2.17542 0.00752 -0.00209 0.00000 -0.00164 2.17378 A20 2.02040 0.00692 -0.00277 0.00000 -0.00232 2.01808 A21 2.09088 -0.01060 -0.01351 0.00000 -0.01459 2.07629 A22 2.07441 0.00520 0.00660 0.00000 0.00714 2.08155 A23 2.11790 0.00540 0.00691 0.00000 0.00745 2.12535 A24 2.11942 -0.01349 0.00718 0.00000 0.00610 2.12552 A25 2.08801 0.00725 -0.00264 0.00000 -0.00210 2.08591 A26 2.07573 0.00624 -0.00453 0.00000 -0.00400 2.07173 A27 2.06425 -0.00042 -0.00165 0.00000 -0.00165 2.06259 A28 1.84865 0.00022 0.00042 0.00000 0.00042 1.84907 A29 1.94348 -0.00019 -0.00037 0.00000 -0.00037 1.94311 A30 1.94395 -0.00019 -0.00037 0.00000 -0.00037 1.94358 A31 1.90830 -0.00001 0.00001 0.00000 0.00001 1.90831 A32 1.90796 -0.00001 0.00001 0.00000 0.00001 1.90797 A33 1.91022 0.00017 0.00031 0.00000 0.00031 1.91053 A34 1.15945 -0.16411 -0.09650 0.00000 -0.08900 1.07045 A35 1.93133 -0.00017 -0.00006 0.00000 -0.00006 1.93126 A36 2.21618 -0.00014 -0.00034 0.00000 -0.00034 2.21584 A37 2.13550 0.00031 0.00039 0.00000 0.00039 2.13589 A38 1.86247 0.00007 0.00023 0.00000 0.00023 1.86270 D1 1.85899 -0.00030 -0.00102 0.00000 -0.00100 1.85799 D2 -1.28552 -0.00090 -0.00188 0.00000 -0.00189 -1.28741 D3 1.85807 -0.00129 -0.00229 0.00000 -0.00229 1.85578 D4 -2.32410 -0.00061 -0.00139 0.00000 -0.00137 -2.32547 D5 0.81458 -0.00121 -0.00225 0.00000 -0.00226 0.81232 D6 -2.32502 -0.00159 -0.00266 0.00000 -0.00266 -2.32768 D7 -0.27871 -0.00018 -0.00081 0.00000 -0.00080 -0.27951 D8 2.85997 -0.00078 -0.00168 0.00000 -0.00170 2.85827 D9 -0.27963 -0.00116 -0.00209 0.00000 -0.00209 -0.28172 D10 -2.94888 -0.00237 -0.00448 0.00000 -0.00448 -2.95336 D11 0.21302 -0.00214 -0.00390 0.00000 -0.00390 0.20913 D12 1.18696 -0.00004 -0.00038 0.00000 -0.00038 1.18658 D13 -1.93432 0.00020 0.00020 0.00000 0.00020 -1.93412 D14 -0.77444 0.00105 0.00187 0.00000 0.00187 -0.77257 D15 2.38746 0.00128 0.00245 0.00000 0.00245 2.38991 D16 3.13981 -0.00024 -0.00045 0.00000 -0.00048 3.13934 D17 0.00103 0.00014 0.00038 0.00000 0.00039 0.00142 D18 -3.13918 0.00026 0.00060 0.00000 0.00059 -3.13859 D19 0.01023 0.00014 0.00035 0.00000 0.00034 0.01057 D20 -0.00036 0.00010 -0.00012 0.00000 -0.00011 -0.00047 D21 -3.13413 -0.00002 -0.00037 0.00000 -0.00036 -3.13449 D22 -0.00108 0.00042 0.00108 0.00000 0.00111 0.00003 D23 -3.13485 0.00030 0.00083 0.00000 0.00085 -3.13399 D24 3.14004 -0.00037 -0.00093 0.00000 -0.00086 3.13917 D25 0.00145 -0.00054 -0.00131 0.00000 -0.00128 0.00017 D26 -0.00033 -0.00031 -0.00062 0.00000 -0.00062 -0.00096 D27 -3.14041 -0.00007 -0.00026 0.00000 -0.00026 -3.14067 D28 -0.00105 0.00027 0.00058 0.00000 0.00057 -0.00048 D29 -3.13960 0.00013 0.00031 0.00000 0.00030 -3.13930 D30 3.13901 0.00012 0.00025 0.00000 0.00024 3.13925 D31 0.00046 -0.00002 -0.00003 0.00000 -0.00003 0.00042 D32 -0.00089 -0.00026 -0.00059 0.00000 -0.00061 -0.00150 D33 -3.13945 -0.00040 -0.00087 0.00000 -0.00088 -3.14033 D34 -0.00037 0.00053 0.00108 0.00000 0.00106 0.00069 D35 -3.14052 0.00019 0.00036 0.00000 0.00034 -3.14018 D36 0.00169 -0.00022 -0.00037 0.00000 -0.00039 0.00130 D37 3.14114 -0.00014 -0.00024 0.00000 -0.00024 3.14090 D38 3.14051 -0.00008 -0.00012 0.00000 -0.00014 3.14037 D39 -0.00322 -0.00000 0.00001 0.00000 0.00001 -0.00322 D40 -0.01257 0.00010 0.00023 0.00000 0.00022 -0.01235 D41 3.13196 -0.00001 -0.00005 0.00000 -0.00005 3.13191 D42 -0.00098 0.00008 0.00015 0.00000 0.00016 -0.00082 D43 3.13284 0.00020 0.00040 0.00000 0.00041 3.13326 D44 -3.14038 -0.00001 0.00001 0.00000 0.00001 -3.14037 D45 -0.00656 0.00011 0.00027 0.00000 0.00027 -0.00629 D46 -3.13467 -0.00000 -0.00001 0.00000 -0.00001 -3.13468 D47 -1.06182 0.00002 0.00005 0.00000 0.00005 -1.06176 D48 1.07581 -0.00003 -0.00007 0.00000 -0.00007 1.07574 D49 -3.11141 0.00024 0.00058 0.00000 0.00058 -3.11082 D50 0.01098 0.00001 0.00003 0.00000 0.00003 0.01101 Item Value Threshold Converged? Maximum Force 1.030302 0.000450 NO RMS Force 0.127465 0.000300 NO Maximum Displacement 0.324525 0.001800 NO RMS Displacement 0.036025 0.001200 NO Predicted change in Energy=-2.559133D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004143 0.002681 0.012526 2 6 0 0.024217 -0.000016 1.518541 3 6 0 1.142026 0.003886 2.264530 4 6 0 1.206044 0.004105 3.613668 5 6 0 0.000808 0.001078 4.310988 6 6 0 -1.207998 -0.001441 3.609589 7 6 0 -1.180053 -0.002437 2.231364 8 1 0 -2.120324 -0.012317 1.691468 9 1 0 -2.139373 -0.004437 4.160669 10 8 0 -0.105842 0.003431 5.667188 11 6 0 1.089474 -0.006069 6.433852 12 1 0 0.776275 -0.009499 7.475650 13 1 0 1.685027 -0.901539 6.231562 14 1 0 1.694126 0.885425 6.240504 15 1 0 2.149406 0.008249 4.137935 16 35 0 2.395618 0.005856 1.594668 17 6 0 -0.400034 -1.319150 -0.621390 18 8 0 -0.171430 -1.295929 -1.960584 19 1 0 -0.468541 -2.151107 -2.309406 20 8 0 -0.873903 -2.273608 -0.065926 21 1 0 -0.716573 0.746225 -0.361276 22 1 0 0.959374 0.287235 -0.410955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506284 0.000000 3 C 2.526901 1.343880 0.000000 4 C 3.799050 2.405471 1.350656 0.000000 5 C 4.298465 2.792545 2.343155 1.392428 0.000000 6 C 3.793171 2.427105 2.707734 2.414051 1.397562 7 C 2.511181 1.399424 2.322324 2.757583 2.391502 8 H 2.701350 2.151537 3.312339 3.841854 3.370647 9 H 4.665441 3.414964 3.789854 3.389852 2.145461 10 O 5.655576 4.150687 3.624260 2.436799 1.360389 11 C 6.513793 5.029423 4.169665 2.822610 2.385749 12 H 7.503826 6.004400 5.223956 3.885844 3.258304 13 H 6.507481 5.077755 4.105117 2.811224 2.709227 14 H 6.515448 5.086210 4.109780 2.813399 2.715221 15 H 4.653687 3.373088 2.127082 1.079261 2.155567 16 Br 2.874375 2.372629 1.421341 2.343385 3.621261 17 C 1.518491 2.549394 3.529435 4.718709 5.121722 18 O 2.368024 3.717792 4.611538 5.887258 6.406599 19 H 3.200911 4.418504 5.306488 6.521655 6.977235 20 O 2.438058 2.913139 3.831707 4.801413 5.009660 21 H 1.095510 2.153917 3.301563 4.477430 4.785388 22 H 1.090263 2.163328 2.696641 4.042104 4.826747 6 7 8 9 10 6 C 0.000000 7 C 1.378509 0.000000 8 H 2.124063 1.084294 0.000000 9 H 1.082201 2.154650 2.469286 0.000000 10 O 2.334199 3.599841 4.456987 2.530792 0.000000 11 C 3.640722 4.776157 5.726521 3.948774 1.420086 12 H 4.345552 5.597303 6.468929 4.414763 2.012171 13 H 4.006808 5.001865 5.990313 4.440656 2.084394 14 H 4.016287 5.012226 6.004139 4.451212 2.084824 15 H 3.398735 3.836720 4.920997 4.288858 2.724845 16 Br 4.128681 3.631924 4.517015 5.210625 4.779407 17 C 4.504481 3.237340 3.164889 5.255650 6.432883 18 O 5.811799 4.501430 4.333974 6.558238 7.737929 19 H 6.340533 5.073620 4.828023 7.018671 8.270407 20 O 4.334025 3.244917 3.123369 4.961316 6.216383 21 H 4.070415 2.738082 2.599935 4.799567 6.104680 22 H 4.576637 3.412170 3.740916 5.530556 6.177302 11 12 13 14 15 11 C 0.000000 12 H 1.087864 0.000000 13 H 1.094290 1.780258 0.000000 14 H 1.094417 1.780147 1.787009 0.000000 15 H 2.528813 3.609175 2.329514 2.323255 0.000000 16 Br 5.012371 6.099873 4.777980 4.780118 2.555158 17 C 7.329342 8.286190 7.175293 7.505414 5.559929 18 O 8.586045 9.570557 8.409116 8.688869 6.654254 19 H 9.136365 10.093729 8.896483 9.327304 7.285922 20 O 7.158470 8.045162 6.934626 7.506351 5.658596 21 H 7.071175 8.013559 7.207518 7.029534 5.385290 22 H 6.852324 7.894309 6.786957 6.718601 4.710246 16 17 18 19 20 16 Br 0.000000 17 C 3.805551 0.000000 18 O 4.574297 1.358764 0.000000 19 H 5.300725 1.883147 0.970196 0.000000 20 O 4.317788 1.201700 2.244784 2.283096 0.000000 21 H 3.749612 2.105619 2.650540 3.500180 3.038318 22 H 2.482840 2.114886 2.487262 3.404198 3.168259 21 22 21 H 0.000000 22 H 1.738372 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 -2.013095 0.313755 -0.775510 2 6 0 -0.538670 0.486291 -0.520181 3 6 0 0.298731 -0.502428 -0.163518 4 6 0 1.623775 -0.385913 0.070905 5 6 0 2.189044 0.878921 -0.068815 6 6 0 1.386747 1.961758 -0.438899 7 6 0 0.041961 1.752124 -0.657740 8 1 0 -0.578032 2.596689 -0.937049 9 1 0 1.835383 2.940934 -0.544240 10 8 0 3.504989 1.161899 0.128337 11 6 0 4.367536 0.103142 0.517813 12 1 0 5.355203 0.546391 0.625016 13 1 0 4.059116 -0.330255 1.474115 14 1 0 4.403800 -0.682073 -0.243679 15 1 0 2.227711 -1.234450 0.353839 16 35 0 -0.235248 -1.810435 -0.007976 17 6 0 -2.918680 0.869238 0.309465 18 8 0 -4.201486 0.465014 0.116457 19 1 0 -4.731382 0.872363 0.819704 20 8 0 -2.600194 1.587411 1.218793 21 1 0 -2.307554 0.813701 -1.704752 22 1 0 -2.281116 -0.733987 -0.913615 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9954294 0.4043386 0.3068352 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1138.2180376252 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. NBasis= 431 RedAO= T EigKep= 1.46D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 6.49D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262036/Gau-389872.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000375 -0.000099 0.004919 Ang= -0.57 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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) = -3148.15756720 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000511391 0.000580361 -0.000827390 2 6 -0.087729231 0.000170493 -0.005735716 3 6 -0.438842487 -0.001053257 0.236186082 4 6 -0.050542681 0.000498745 0.075274524 5 6 0.002315616 0.000091048 0.008873313 6 6 -0.002442706 0.000075457 -0.000369035 7 6 -0.007411108 0.000233870 -0.003137298 8 1 -0.000308635 -0.000005343 0.000131153 9 1 0.000335944 -0.000089654 -0.000069986 10 8 -0.000060284 -0.000153495 0.000170121 11 6 0.000281868 0.000034817 0.000675590 12 1 0.000086552 0.000000940 -0.000037248 13 1 -0.000114276 -0.000023873 0.000010458 14 1 -0.000110984 0.000021151 0.000009027 15 1 0.000422366 -0.000023861 -0.003510698 16 35 0.587515152 -0.000391688 -0.308070261 17 6 0.000600809 -0.000124915 -0.000139036 18 8 -0.000311745 0.000390659 0.000637538 19 1 -0.000033153 0.000062478 0.000036239 20 8 0.000247414 -0.000222191 0.000340089 21 1 -0.000891150 -0.000533070 0.001151166 22 1 -0.002495892 0.000461327 -0.001598631 ------------------------------------------------------------------- Cartesian Forces: Max 0.587515152 RMS 0.103322237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.332717308 RMS 0.042280487 Search for a local minimum. Step number 3 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.199 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68253. Iteration 1 RMS(Cart)= 0.03212041 RMS(Int)= 0.05734255 Iteration 2 RMS(Cart)= 0.01991517 RMS(Int)= 0.02313383 Iteration 3 RMS(Cart)= 0.01306643 RMS(Int)= 0.00260389 Iteration 4 RMS(Cart)= 0.00017870 RMS(Int)= 0.00260223 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00260223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84646 0.00047 0.00076 0.00000 0.00076 2.84722 R2 2.86953 -0.00059 0.00219 0.00000 0.00219 2.87172 R3 2.07021 -0.00018 -0.00110 0.00000 -0.00110 2.06911 R4 2.06030 -0.00146 -0.00378 0.00000 -0.00378 2.05652 R5 2.53956 -0.06243 -0.09784 0.00000 -0.10574 2.43382 R6 2.64453 0.00606 0.00106 0.00000 0.00090 2.64543 R7 4.48362 0.18280 0.48527 0.00000 0.49046 4.97408 R8 2.55237 -0.05779 -0.09524 0.00000 -0.10317 2.44920 R9 2.68595 0.33272 0.71244 0.00000 0.70830 3.39424 R10 2.63131 0.00351 -0.00054 0.00000 -0.00039 2.63092 R11 2.03951 -0.00134 -0.00334 0.00000 -0.00334 2.03617 R12 4.42836 0.17219 0.43624 0.00000 0.44176 4.87011 R13 2.64101 0.00813 -0.00138 0.00000 -0.00130 2.63971 R14 2.57076 0.00082 -0.00856 0.00000 -0.00856 2.56220 R15 2.60500 0.00689 -0.00841 0.00000 -0.00849 2.59651 R16 2.04506 -0.00032 -0.00127 0.00000 -0.00127 2.04380 R17 2.04902 0.00020 0.00047 0.00000 0.00047 2.04949 R18 2.68357 0.00047 0.00082 0.00000 0.00082 2.68440 R19 2.05576 -0.00006 -0.00012 0.00000 -0.00012 2.05564 R20 2.06791 -0.00005 -0.00005 0.00000 -0.00005 2.06785 R21 2.06815 -0.00005 -0.00001 0.00000 -0.00001 2.06814 R22 2.56769 -0.00071 -0.00093 0.00000 -0.00093 2.56676 R23 2.27088 0.00024 0.00008 0.00000 0.00008 2.27096 R24 1.83340 -0.00006 0.00011 0.00000 0.00011 1.83351 A1 2.00506 -0.00159 -0.00016 0.00000 -0.00017 2.00489 A2 1.93329 -0.00143 -0.00767 0.00000 -0.00766 1.92564 A3 1.95215 0.00309 0.01300 0.00000 0.01302 1.96517 A4 1.85337 0.00126 0.00406 0.00000 0.00405 1.85742 A5 1.87072 -0.00085 -0.00793 0.00000 -0.00794 1.86278 A6 1.83904 -0.00047 -0.00188 0.00000 -0.00185 1.83719 A7 2.17810 0.04032 0.07677 0.00000 0.07289 2.25099 A8 2.08642 -0.00202 -0.03322 0.00000 -0.03212 2.05430 A9 1.62171 -0.02438 -0.03455 0.00000 -0.02958 1.59214 A10 2.01866 -0.03831 -0.04355 0.00000 -0.04078 1.97788 A11 2.57505 0.02640 0.06777 0.00000 0.06170 2.63675 A12 2.20670 0.08454 0.09239 0.00000 0.09540 2.30210 A13 2.04790 -0.03683 -0.04120 0.00000 -0.03889 2.00900 A14 2.12545 0.03332 0.04760 0.00000 0.04436 2.16981 A15 2.10984 0.00352 -0.00639 0.00000 -0.00547 2.10437 A16 2.62774 0.03296 0.08961 0.00000 0.08451 2.71226 A17 1.54560 -0.03648 -0.08321 0.00000 -0.07905 1.46655 A18 2.09131 -0.00582 0.00665 0.00000 0.00418 2.09549 A19 2.17378 0.00326 -0.00275 0.00000 -0.00152 2.17227 A20 2.01808 0.00256 -0.00390 0.00000 -0.00266 2.01542 A21 2.07629 0.00107 -0.02455 0.00000 -0.02725 2.04904 A22 2.08155 -0.00065 0.01201 0.00000 0.01336 2.09491 A23 2.12535 -0.00042 0.01254 0.00000 0.01389 2.13923 A24 2.12552 -0.00466 0.01026 0.00000 0.00733 2.13285 A25 2.08591 0.00260 -0.00354 0.00000 -0.00207 2.08383 A26 2.07173 0.00206 -0.00672 0.00000 -0.00526 2.06648 A27 2.06259 0.00107 -0.00278 0.00000 -0.00278 2.05981 A28 1.84907 0.00012 0.00071 0.00000 0.00071 1.84978 A29 1.94311 -0.00010 -0.00062 0.00000 -0.00062 1.94249 A30 1.94358 -0.00010 -0.00062 0.00000 -0.00062 1.94296 A31 1.90831 -0.00003 0.00001 0.00000 0.00001 1.90832 A32 1.90797 -0.00003 0.00001 0.00000 0.00001 1.90798 A33 1.91053 0.00013 0.00052 0.00000 0.00052 1.91106 A34 1.07045 -0.04996 -0.14974 0.00000 -0.13048 0.93997 A35 1.93126 -0.00044 -0.00011 0.00000 -0.00011 1.93116 A36 2.21584 -0.00000 -0.00056 0.00000 -0.00056 2.21528 A37 2.13589 0.00044 0.00065 0.00000 0.00065 2.13654 A38 1.86270 -0.00004 0.00038 0.00000 0.00038 1.86308 D1 1.85799 -0.00014 -0.00168 0.00000 -0.00164 1.85635 D2 -1.28741 -0.00053 -0.00319 0.00000 -0.00323 -1.29064 D3 1.85578 -0.00068 -0.00386 0.00000 -0.00385 1.85193 D4 -2.32547 -0.00070 -0.00230 0.00000 -0.00225 -2.32771 D5 0.81232 -0.00109 -0.00381 0.00000 -0.00383 0.80849 D6 -2.32768 -0.00124 -0.00447 0.00000 -0.00446 -2.33214 D7 -0.27951 -0.00026 -0.00135 0.00000 -0.00133 -0.28084 D8 2.85827 -0.00065 -0.00286 0.00000 -0.00291 2.85536 D9 -0.28172 -0.00080 -0.00352 0.00000 -0.00354 -0.28526 D10 -2.95336 -0.00169 -0.00753 0.00000 -0.00753 -2.96088 D11 0.20913 -0.00161 -0.00656 0.00000 -0.00655 0.20257 D12 1.18658 0.00023 -0.00063 0.00000 -0.00063 1.18595 D13 -1.93412 0.00031 0.00034 0.00000 0.00034 -1.93378 D14 -0.77257 0.00057 0.00315 0.00000 0.00314 -0.76943 D15 2.38991 0.00065 0.00412 0.00000 0.00412 2.39403 D16 3.13934 -0.00018 -0.00080 0.00000 -0.00086 3.13848 D17 0.00142 0.00013 0.00065 0.00000 0.00067 0.00208 D18 -3.13859 0.00020 0.00099 0.00000 0.00096 -3.13764 D19 0.01057 0.00010 0.00057 0.00000 0.00052 0.01109 D20 -0.00047 0.00000 -0.00018 0.00000 -0.00014 -0.00061 D21 -3.13449 -0.00009 -0.00061 0.00000 -0.00058 -3.13507 D22 0.00003 0.00036 0.00186 0.00000 0.00192 0.00195 D23 -3.13399 0.00026 0.00144 0.00000 0.00148 -3.13251 D24 3.13917 -0.00027 -0.00145 0.00000 -0.00129 3.13788 D25 0.00017 -0.00041 -0.00216 0.00000 -0.00210 -0.00194 D26 -0.00096 -0.00022 -0.00105 0.00000 -0.00107 -0.00203 D27 -3.14067 -0.00007 -0.00043 0.00000 -0.00043 -3.14109 D28 -0.00048 0.00018 0.00096 0.00000 0.00094 0.00046 D29 -3.13930 0.00010 0.00051 0.00000 0.00049 -3.13881 D30 3.13925 0.00006 0.00040 0.00000 0.00038 3.13963 D31 0.00042 -0.00003 -0.00005 0.00000 -0.00007 0.00036 D32 -0.00150 -0.00019 -0.00102 0.00000 -0.00105 -0.00255 D33 -3.14033 -0.00028 -0.00148 0.00000 -0.00150 3.14136 D34 0.00069 0.00035 0.00178 0.00000 0.00174 0.00243 D35 -3.14018 0.00013 0.00057 0.00000 0.00051 -3.13967 D36 0.00130 -0.00015 -0.00065 0.00000 -0.00068 0.00062 D37 3.14090 -0.00008 -0.00041 0.00000 -0.00041 3.14049 D38 3.14037 -0.00007 -0.00024 0.00000 -0.00027 3.14009 D39 -0.00322 0.00000 0.00001 0.00000 -0.00000 -0.00322 D40 -0.01235 0.00008 0.00037 0.00000 0.00037 -0.01198 D41 3.13191 0.00000 -0.00008 0.00000 -0.00007 3.13184 D42 -0.00082 0.00006 0.00026 0.00000 0.00028 -0.00054 D43 3.13326 0.00016 0.00070 0.00000 0.00072 3.13398 D44 -3.14037 -0.00001 0.00002 0.00000 0.00000 -3.14037 D45 -0.00629 0.00009 0.00045 0.00000 0.00045 -0.00584 D46 -3.13468 -0.00000 -0.00002 0.00000 -0.00002 -3.13470 D47 -1.06176 -0.00002 0.00009 0.00000 0.00009 -1.06167 D48 1.07574 0.00001 -0.00012 0.00000 -0.00012 1.07562 D49 -3.11082 0.00008 0.00098 0.00000 0.00098 -3.10984 D50 0.01101 0.00000 0.00005 0.00000 0.00005 0.01105 Item Value Threshold Converged? Maximum Force 0.332717 0.000450 NO RMS Force 0.042280 0.000300 NO Maximum Displacement 0.534828 0.001800 NO RMS Displacement 0.059482 0.001200 NO Predicted change in Energy=-2.723333D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005880 0.005842 0.033816 2 6 0 0.046737 0.000283 1.539573 3 6 0 1.075669 0.006340 2.314177 4 6 0 1.187011 0.005170 3.605446 5 6 0 -0.018241 -0.001793 4.302300 6 6 0 -1.229149 -0.007478 3.605938 7 6 0 -1.169207 -0.006630 2.233230 8 1 0 -2.099733 -0.018252 1.676258 9 1 0 -2.165113 -0.013918 4.147823 10 8 0 -0.122893 -0.001016 5.654114 11 6 0 1.075876 -0.007558 6.416213 12 1 0 0.767627 -0.012908 7.459409 13 1 0 1.672916 -0.901150 6.210191 14 1 0 1.676594 0.886126 6.220760 15 1 0 2.125783 0.011409 4.134278 16 35 0 2.678636 0.012212 1.503846 17 6 0 -0.404540 -1.318123 -0.596678 18 8 0 -0.206638 -1.287682 -1.940108 19 1 0 -0.504685 -2.143763 -2.286066 20 8 0 -0.857982 -2.278272 -0.033930 21 1 0 -0.730378 0.747219 -0.318789 22 1 0 0.941772 0.294563 -0.416638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506687 0.000000 3 C 2.523845 1.287924 0.000000 4 C 3.765572 2.359678 1.296061 0.000000 5 C 4.268510 2.763492 2.269216 1.392224 0.000000 6 C 3.775794 2.428541 2.642163 2.416194 1.396872 7 C 2.488154 1.399903 2.246372 2.726697 2.367656 8 H 2.661281 2.150897 3.238938 3.811168 3.350967 9 H 4.646260 3.419861 3.723618 3.395773 2.152456 10 O 5.621521 4.118037 3.548491 2.431651 1.355859 11 C 6.473436 4.984056 4.102060 2.812992 2.380284 12 H 7.465796 5.963583 5.154481 3.876757 3.253467 13 H 6.464410 5.027098 4.044647 2.800395 2.703498 14 H 6.471777 5.035341 4.049262 2.802792 2.709493 15 H 4.621450 3.324913 2.101317 1.077494 2.150638 16 Br 3.060663 2.632169 1.796156 2.577153 3.886476 17 C 1.519650 2.550571 3.523960 4.684227 5.087429 18 O 2.368519 3.719037 4.627931 5.862329 6.376258 19 H 3.201790 4.420012 5.318148 6.495357 6.944871 20 O 2.438820 2.913115 3.804217 4.758273 4.968945 21 H 1.094928 2.148332 3.277685 4.430197 4.735254 22 H 1.088261 2.171278 2.749246 4.039932 4.824711 6 7 8 9 10 6 C 0.000000 7 C 1.374016 0.000000 8 H 2.117002 1.084543 0.000000 9 H 1.081531 2.158135 2.472434 0.000000 10 O 2.327847 3.577325 4.442020 2.537665 0.000000 11 C 3.634665 4.747393 5.705417 3.955963 1.420523 12 H 4.340091 5.573537 6.454969 4.423524 2.013022 13 H 4.000346 4.969310 5.963970 4.446460 2.084321 14 H 4.009883 4.979557 5.977545 4.457113 2.084768 15 H 3.396331 3.804111 4.888530 4.290991 2.714148 16 Br 4.437338 3.916408 4.781576 5.518442 5.007341 17 C 4.478811 3.211403 3.119227 5.225978 6.394255 18 O 5.782999 4.470390 4.274735 6.520813 7.702905 19 H 6.309062 5.043110 4.770952 6.977692 8.233079 20 O 4.306148 3.224474 3.094249 4.931830 6.170907 21 H 4.027632 2.696973 2.537970 4.752727 6.050163 22 H 4.580965 3.401286 3.705241 5.530117 6.170487 11 12 13 14 15 11 C 0.000000 12 H 1.087798 0.000000 13 H 1.094262 1.780188 0.000000 14 H 1.094411 1.780094 1.787311 0.000000 15 H 2.511950 3.591891 2.312416 2.306579 0.000000 16 Br 5.167261 6.254704 4.898508 4.900724 2.687902 17 C 7.286278 8.244883 7.129036 7.461051 5.527398 18 O 8.550536 9.535469 8.373142 8.652848 6.635208 19 H 9.098967 10.056520 8.858466 9.290010 7.265324 20 O 7.106356 7.995287 6.876842 7.453766 5.614218 21 H 7.013737 7.957524 7.149862 6.969829 5.341243 22 H 6.840842 7.883970 6.773416 6.704100 4.710933 16 17 18 19 20 16 Br 0.000000 17 C 3.960804 0.000000 18 O 4.677110 1.358270 0.000000 19 H 5.398629 1.883014 0.970254 0.000000 20 O 4.485392 1.201741 2.244779 2.283644 0.000000 21 H 3.934922 2.109272 2.654016 3.504125 3.041550 22 H 2.604742 2.108489 2.478570 3.395943 3.163078 21 22 21 H 0.000000 22 H 1.735096 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 -1.971086 0.437294 -0.783455 2 6 0 -0.492766 0.555421 -0.517522 3 6 0 0.346643 -0.363480 -0.186220 4 6 0 1.620155 -0.327492 0.051786 5 6 0 2.208663 0.928323 -0.070178 6 6 0 1.431946 2.033553 -0.425746 7 6 0 0.091795 1.821306 -0.642232 8 1 0 -0.527825 2.669527 -0.912096 9 1 0 1.889487 3.009055 -0.519342 10 8 0 3.525195 1.181575 0.132208 11 6 0 4.363124 0.097821 0.508025 12 1 0 5.360448 0.516436 0.623831 13 1 0 4.042279 -0.342004 1.457246 14 1 0 4.383015 -0.676529 -0.265098 15 1 0 2.211844 -1.185910 0.323845 16 35 0 -0.322572 -2.020034 -0.001408 17 6 0 -2.864097 1.001950 0.308805 18 8 0 -4.159457 0.652805 0.096586 19 1 0 -4.679514 1.064132 0.804925 20 8 0 -2.525042 1.685974 1.236886 21 1 0 -2.235508 0.967331 -1.704329 22 1 0 -2.286009 -0.591843 -0.944736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8542716 0.4077165 0.2938049 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1101.5881089219 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. NBasis= 431 RedAO= T EigKep= 2.85D-06 NBF= 431 NBsUse= 429 1.00D-06 EigRej= 8.82D-07 NBFU= 429 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262036/Gau-389872.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999945 -0.001260 -0.000018 0.010451 Ang= -1.21 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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) = -3148.33911931 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003482223 -0.000382875 -0.002855721 2 6 -0.109476086 -0.000602593 -0.047802208 3 6 0.071393226 -0.000103244 -0.037328623 4 6 -0.026687815 0.000182931 0.111034749 5 6 -0.004228033 -0.000083758 0.015234010 6 6 0.004587833 0.000084920 -0.001384812 7 6 -0.018893775 0.000030447 -0.003571493 8 1 0.000120156 0.000001616 -0.000550718 9 1 0.000324363 -0.000045414 -0.000036231 10 8 0.001065767 -0.000072794 0.003759002 11 6 0.000391533 0.000037272 0.001508080 12 1 0.000044501 0.000001623 -0.000079427 13 1 -0.000163804 0.000021607 0.000081685 14 1 -0.000168314 -0.000039019 0.000079195 15 1 0.000574893 -0.000006392 -0.003423000 16 35 0.078583334 -0.000215289 -0.038514275 17 6 -0.000352012 0.000315090 0.000784437 18 8 -0.000215708 0.000677654 0.001008588 19 1 0.000100104 0.000082486 0.000147949 20 8 0.000235838 -0.000226912 0.000484774 21 1 -0.000930793 -0.000605535 0.000784096 22 1 0.000212569 0.000948180 0.000639943 ------------------------------------------------------------------- Cartesian Forces: Max 0.111034749 RMS 0.025274214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062164558 RMS 0.012148426 Search for a local minimum. Step number 4 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00535 0.00688 0.00927 0.01194 0.01342 Eigenvalues --- 0.01431 0.01780 0.01870 0.02113 0.02156 Eigenvalues --- 0.02162 0.02172 0.02193 0.02231 0.02236 Eigenvalues --- 0.03931 0.05311 0.09938 0.10067 0.10657 Eigenvalues --- 0.12236 0.13126 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17397 Eigenvalues --- 0.21916 0.22731 0.23866 0.24996 0.24999 Eigenvalues --- 0.25000 0.25000 0.25035 0.29862 0.30613 Eigenvalues --- 0.31764 0.34125 0.34307 0.34319 0.34578 Eigenvalues --- 0.35054 0.35507 0.35658 0.35893 0.41885 Eigenvalues --- 0.42505 0.44420 0.46202 0.46414 0.47653 Eigenvalues --- 0.52067 0.53107 0.53348 0.56738 1.03991 RFO step: Lambda=-8.10601220D-02 EMin= 5.35004063D-03 Quartic linear search produced a step of 0.28628. Iteration 1 RMS(Cart)= 0.05170326 RMS(Int)= 0.02252845 Iteration 2 RMS(Cart)= 0.02104908 RMS(Int)= 0.00065400 Iteration 3 RMS(Cart)= 0.00034805 RMS(Int)= 0.00063290 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00063290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84722 -0.00108 0.00022 -0.00352 -0.00330 2.84393 R2 2.87172 -0.00168 0.00063 -0.00456 -0.00393 2.86779 R3 2.06911 -0.00005 -0.00031 -0.00027 -0.00058 2.06853 R4 2.05652 0.00017 -0.00108 0.00057 -0.00051 2.05600 R5 2.43382 0.06216 -0.03027 0.20108 0.17014 2.60397 R6 2.64543 0.01287 0.00026 0.02744 0.02770 2.67313 R7 4.97408 0.05814 0.14041 0.27051 0.41252 5.38660 R8 2.44920 0.06139 -0.02954 0.19726 0.16715 2.61636 R9 3.39424 -0.00779 0.20277 -0.00090 0.19962 3.59387 R10 2.63092 0.00926 -0.00011 0.01936 0.01921 2.65013 R11 2.03617 -0.00118 -0.00096 -0.00328 -0.00424 2.03193 R12 4.87011 0.05475 0.12647 0.25032 0.37823 5.24834 R13 2.63971 0.01444 -0.00037 0.01764 0.01634 2.65604 R14 2.56220 0.00524 -0.00245 0.00930 0.00685 2.56905 R15 2.59651 0.01621 -0.00243 0.02052 0.01720 2.61371 R16 2.04380 -0.00030 -0.00036 -0.00093 -0.00129 2.04250 R17 2.04949 0.00018 0.00013 0.00050 0.00063 2.05012 R18 2.68440 0.00094 0.00024 0.00224 0.00247 2.68687 R19 2.05564 -0.00009 -0.00004 -0.00025 -0.00028 2.05536 R20 2.06785 -0.00012 -0.00002 -0.00035 -0.00036 2.06749 R21 2.06814 -0.00014 -0.00000 -0.00038 -0.00039 2.06775 R22 2.56676 -0.00114 -0.00027 -0.00219 -0.00245 2.56431 R23 2.27096 0.00032 0.00002 0.00031 0.00033 2.27129 R24 1.83351 -0.00016 0.00003 -0.00028 -0.00025 1.83327 A1 2.00489 -0.00252 -0.00005 -0.00972 -0.00979 1.99510 A2 1.92564 -0.00012 -0.00219 -0.00491 -0.00711 1.91853 A3 1.96517 0.00039 0.00373 0.00394 0.00769 1.97287 A4 1.85742 0.00089 0.00116 0.00286 0.00394 1.86136 A5 1.86278 0.00153 -0.00227 0.00657 0.00431 1.86709 A6 1.83719 0.00009 -0.00053 0.00244 0.00192 1.83912 A7 2.25099 -0.00650 0.02087 -0.03967 -0.01904 2.23196 A8 2.05430 0.00602 -0.00920 0.00028 -0.00924 2.04506 A9 1.59214 0.00842 -0.00847 0.03139 0.02283 1.61497 A10 1.97788 0.00048 -0.01167 0.03939 0.02827 2.00615 A11 2.63675 -0.01444 0.01766 -0.03166 -0.01359 2.62316 A12 2.30210 -0.02008 0.02731 -0.13894 -0.10845 2.19365 A13 2.00900 0.00423 -0.01113 0.05188 0.04120 2.05020 A14 2.16981 -0.00851 0.01270 -0.05198 -0.03947 2.13033 A15 2.10437 0.00428 -0.00156 0.00010 -0.00173 2.10265 A16 2.71226 -0.01044 0.02419 -0.01358 0.01095 2.72321 A17 1.46655 0.00615 -0.02263 0.01348 -0.00923 1.45733 A18 2.09549 -0.00275 0.00120 -0.00495 -0.00491 2.09058 A19 2.17227 0.00109 -0.00043 0.00129 0.00143 2.17370 A20 2.01542 0.00166 -0.00076 0.00367 0.00348 2.01890 A21 2.04904 0.01918 -0.00780 0.04934 0.03953 2.08857 A22 2.09491 -0.00973 0.00383 -0.02535 -0.02051 2.07440 A23 2.13923 -0.00946 0.00398 -0.02400 -0.01901 2.12022 A24 2.13285 -0.00106 0.00210 0.00328 0.00436 2.13721 A25 2.08383 -0.00002 -0.00059 -0.00418 -0.00426 2.07958 A26 2.06648 0.00108 -0.00151 0.00090 -0.00010 2.06638 A27 2.05981 0.00347 -0.00080 0.01157 0.01077 2.07058 A28 1.84978 -0.00000 0.00020 0.00005 0.00026 1.85004 A29 1.94249 -0.00004 -0.00018 -0.00030 -0.00048 1.94201 A30 1.94296 -0.00004 -0.00018 -0.00030 -0.00048 1.94249 A31 1.90832 -0.00004 0.00000 -0.00027 -0.00027 1.90805 A32 1.90798 -0.00004 0.00000 -0.00026 -0.00026 1.90772 A33 1.91106 0.00016 0.00015 0.00103 0.00118 1.91224 A34 0.93997 0.00950 -0.03735 -0.00243 -0.03635 0.90363 A35 1.93116 -0.00094 -0.00003 -0.00327 -0.00330 1.92786 A36 2.21528 0.00011 -0.00016 0.00026 0.00009 2.21537 A37 2.13654 0.00084 0.00019 0.00302 0.00320 2.13974 A38 1.86308 -0.00016 0.00011 -0.00065 -0.00054 1.86253 D1 1.85635 0.00002 -0.00047 -0.00197 -0.00248 1.85387 D2 -1.29064 -0.00004 -0.00092 -0.00310 -0.00405 -1.29468 D3 1.85193 -0.00004 -0.00110 -0.00365 -0.00476 1.84717 D4 -2.32771 -0.00067 -0.00064 -0.00873 -0.00937 -2.33708 D5 0.80849 -0.00073 -0.00110 -0.00987 -0.01094 0.79755 D6 -2.33214 -0.00073 -0.00128 -0.01042 -0.01165 -2.34379 D7 -0.28084 -0.00039 -0.00038 -0.00642 -0.00683 -0.28766 D8 2.85536 -0.00044 -0.00083 -0.00756 -0.00839 2.84697 D9 -0.28526 -0.00044 -0.00101 -0.00811 -0.00911 -0.29437 D10 -2.96088 -0.00052 -0.00216 -0.00799 -0.01014 -2.97103 D11 0.20257 -0.00059 -0.00188 -0.00811 -0.00999 0.19258 D12 1.18595 0.00059 -0.00018 0.00243 0.00226 1.18821 D13 -1.93378 0.00053 0.00010 0.00231 0.00242 -1.93136 D14 -0.76943 -0.00057 0.00090 -0.00450 -0.00361 -0.77304 D15 2.39403 -0.00064 0.00118 -0.00462 -0.00345 2.39058 D16 3.13848 -0.00009 -0.00025 -0.00173 -0.00198 3.13650 D17 0.00208 -0.00005 0.00019 -0.00054 -0.00035 0.00173 D18 -3.13764 0.00007 0.00027 0.00130 0.00162 -3.13602 D19 0.01109 0.00004 0.00015 0.00063 0.00080 0.01190 D20 -0.00061 0.00000 -0.00004 0.00011 0.00013 -0.00048 D21 -3.13507 -0.00004 -0.00017 -0.00055 -0.00069 -3.13576 D22 0.00195 0.00013 0.00055 0.00255 0.00311 0.00506 D23 -3.13251 0.00009 0.00042 0.00189 0.00229 -3.13022 D24 3.13788 -0.00010 -0.00037 -0.00176 -0.00209 3.13579 D25 -0.00194 -0.00015 -0.00060 -0.00287 -0.00340 -0.00534 D26 -0.00203 0.00002 -0.00031 0.00004 -0.00032 -0.00235 D27 -3.14109 0.00001 -0.00012 0.00005 -0.00007 -3.14117 D28 0.00046 0.00006 0.00027 0.00089 0.00120 0.00166 D29 -3.13881 0.00002 0.00014 0.00033 0.00050 -3.13831 D30 3.13963 0.00005 0.00011 0.00079 0.00089 3.14052 D31 0.00036 0.00001 -0.00002 0.00023 0.00020 0.00055 D32 -0.00255 -0.00006 -0.00030 -0.00130 -0.00165 -0.00420 D33 3.14136 -0.00009 -0.00043 -0.00186 -0.00234 3.13902 D34 0.00243 0.00012 0.00050 0.00230 0.00282 0.00525 D35 -3.13967 0.00003 0.00015 0.00049 0.00062 -3.13905 D36 0.00062 -0.00005 -0.00020 -0.00096 -0.00120 -0.00058 D37 3.14049 -0.00003 -0.00012 -0.00055 -0.00069 3.13980 D38 3.14009 -0.00002 -0.00008 -0.00045 -0.00056 3.13953 D39 -0.00322 0.00000 -0.00000 -0.00004 -0.00005 -0.00328 D40 -0.01198 0.00004 0.00010 0.00059 0.00070 -0.01128 D41 3.13184 0.00001 -0.00002 0.00006 0.00004 3.13187 D42 -0.00054 0.00002 0.00008 0.00045 0.00052 -0.00002 D43 3.13398 0.00006 0.00021 0.00108 0.00131 3.13529 D44 -3.14037 0.00000 0.00000 0.00003 -0.00000 -3.14037 D45 -0.00584 0.00004 0.00013 0.00067 0.00079 -0.00505 D46 -3.13470 -0.00000 -0.00000 -0.00007 -0.00008 -3.13477 D47 -1.06167 -0.00008 0.00003 -0.00053 -0.00051 -1.06218 D48 1.07562 0.00007 -0.00004 0.00037 0.00034 1.07595 D49 -3.10984 -0.00010 0.00028 -0.00055 -0.00027 -3.11011 D50 0.01105 -0.00005 0.00001 -0.00048 -0.00046 0.01059 Item Value Threshold Converged? Maximum Force 0.062165 0.000450 NO RMS Force 0.012148 0.000300 NO Maximum Displacement 0.432065 0.001800 NO RMS Displacement 0.069976 0.001200 NO Predicted change in Energy=-2.559094D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036215 0.009277 -0.013238 2 6 0 0.057429 0.000754 1.488763 3 6 0 1.195408 0.014954 2.265664 4 6 0 1.228497 0.011921 3.649781 5 6 0 0.000101 -0.004313 4.326155 6 6 0 -1.199712 -0.018751 3.594229 7 6 0 -1.158308 -0.016122 2.211733 8 1 0 -2.096616 -0.033466 1.667459 9 1 0 -2.137874 -0.032868 4.130774 10 8 0 -0.135107 -0.005587 5.678897 11 6 0 1.038859 -0.003570 6.481022 12 1 0 0.696592 -0.012199 7.513377 13 1 0 1.648601 -0.892586 6.294333 14 1 0 1.638133 0.895076 6.306118 15 1 0 2.153056 0.024055 4.198607 16 35 0 2.907275 0.030685 1.437368 17 6 0 -0.437891 -1.321664 -0.621734 18 8 0 -0.291354 -1.290087 -1.970401 19 1 0 -0.588486 -2.151385 -2.303593 20 8 0 -0.854484 -2.286232 -0.038070 21 1 0 -0.784248 0.740262 -0.336191 22 1 0 0.890524 0.312467 -0.495888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504941 0.000000 3 C 2.590429 1.377960 0.000000 4 C 3.875204 2.457952 1.384516 0.000000 5 C 4.339565 2.837975 2.382173 1.402391 0.000000 6 C 3.790557 2.452299 2.739127 2.429037 1.405516 7 C 2.492033 1.414562 2.354539 2.786683 2.410981 8 H 2.659289 2.161715 3.346284 3.871439 3.386110 9 H 4.646674 3.435216 3.819907 3.400855 2.147075 10 O 5.693013 4.194560 3.663447 2.444797 1.359483 11 C 6.582656 5.087817 4.218304 2.837627 2.392169 12 H 7.562234 6.058438 5.271436 3.900112 3.262445 13 H 6.590707 5.140369 4.154418 2.826354 2.716672 14 H 6.597146 5.148335 4.158833 2.829115 2.722555 15 H 4.746868 3.425705 2.157183 1.075252 2.156916 16 Br 3.281593 2.850467 1.901792 2.777304 4.098533 17 C 1.517569 2.539356 3.576490 4.775054 5.138955 18 O 2.363034 3.708603 4.675237 5.965872 6.433100 19 H 3.196747 4.408046 5.362221 6.589687 6.993562 20 O 2.437117 2.897085 3.847688 4.818772 4.998392 21 H 1.094619 2.141435 3.348844 4.524333 4.786132 22 H 1.087990 2.174868 2.794215 4.170266 4.913786 6 7 8 9 10 6 C 0.000000 7 C 1.383118 0.000000 8 H 2.125346 1.084877 0.000000 9 H 1.080847 2.154658 2.463661 0.000000 10 O 2.340811 3.615007 4.465415 2.531503 0.000000 11 C 3.653082 4.801513 5.744780 3.951729 1.421832 12 H 4.353818 5.616769 6.478983 4.413233 2.014220 13 H 4.020826 5.031357 6.014375 4.444941 2.084981 14 H 4.030234 5.041265 6.027247 4.455495 2.085421 15 H 3.407074 3.861918 4.946689 4.291844 2.725404 16 Br 4.639163 4.138937 5.009590 5.719441 5.219958 17 C 4.477979 3.201871 3.106643 5.209345 6.443732 18 O 5.779837 4.456999 4.251128 6.497275 7.757971 19 H 6.301272 5.027147 4.746502 6.949086 8.278293 20 O 4.295841 3.210502 3.086531 4.909583 6.196979 21 H 4.024538 2.684018 2.517057 4.731153 6.095814 22 H 4.605197 3.411289 3.704422 5.540438 6.267459 11 12 13 14 15 11 C 0.000000 12 H 1.087648 0.000000 13 H 1.094069 1.779739 0.000000 14 H 1.094206 1.779641 1.787732 0.000000 15 H 2.540003 3.620815 2.342387 2.337825 0.000000 16 Br 5.378717 6.465821 5.101647 5.105156 2.862399 17 C 7.373419 8.317558 7.236680 7.564321 5.635570 18 O 8.651656 9.620347 8.498663 8.774886 6.764523 19 H 9.188624 10.129187 8.972930 9.400313 7.384253 20 O 7.161973 8.037500 6.950325 7.522139 5.686136 21 H 7.095871 8.023390 7.249055 7.071928 5.450238 22 H 6.985639 8.018188 6.937862 6.867724 4.869851 16 17 18 19 20 16 Br 0.000000 17 C 4.154382 0.000000 18 O 4.856806 1.356972 0.000000 19 H 5.565660 1.881426 0.970123 0.000000 20 O 4.657881 1.201917 2.245735 2.285067 0.000000 21 H 4.156483 2.110222 2.652528 3.502944 3.041952 22 H 2.807876 2.109717 2.477742 3.394972 3.163524 21 22 21 H 0.000000 22 H 1.735907 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 -2.002560 0.540566 -0.797657 2 6 0 -0.523872 0.609021 -0.526289 3 6 0 0.322554 -0.423600 -0.185652 4 6 0 1.682237 -0.309421 0.049102 5 6 0 2.254652 0.965161 -0.071234 6 6 0 1.447866 2.062985 -0.416710 7 6 0 0.095049 1.876266 -0.635888 8 1 0 -0.509393 2.738899 -0.895642 9 1 0 1.904326 3.038847 -0.503703 10 8 0 3.571788 1.240148 0.123004 11 6 0 4.443349 0.177277 0.486724 12 1 0 5.429985 0.622157 0.594464 13 1 0 4.143875 -0.273866 1.437393 14 1 0 4.476635 -0.592813 -0.289896 15 1 0 2.289218 -1.157177 0.311877 16 35 0 -0.364277 -2.186508 0.007299 17 6 0 -2.868049 1.114879 0.308738 18 8 0 -4.174916 0.823651 0.088156 19 1 0 -4.678236 1.238040 0.806549 20 8 0 -2.499086 1.761758 1.252145 21 1 0 -2.241448 1.102302 -1.706269 22 1 0 -2.354907 -0.471881 -0.983465 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7559747 0.3990142 0.2771946 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1070.6693326246 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. NBasis= 431 RedAO= T EigKep= 1.59D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 7.59D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262036/Gau-389872.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001125 -0.001440 0.004350 Ang= 0.54 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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) = -3148.37464705 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005846311 -0.000437589 0.000299236 2 6 -0.024003918 0.000606506 0.007258996 3 6 0.011727821 -0.000644288 -0.006993115 4 6 -0.022365212 0.000096175 0.011771291 5 6 0.000750363 -0.000125276 -0.003507948 6 6 0.006859603 0.000127024 -0.002625181 7 6 0.003878420 0.000237982 0.003599953 8 1 0.001258281 0.000005334 -0.000510781 9 1 -0.000732060 -0.000033043 0.000315417 10 8 0.000501621 -0.000037615 0.000055342 11 6 0.000584485 0.000030819 -0.000243405 12 1 -0.000276676 -0.000001442 -0.000151858 13 1 -0.000075313 0.000008247 -0.000076427 14 1 -0.000080764 -0.000022958 -0.000088469 15 1 0.003252792 0.000033897 -0.002350321 16 35 0.011705756 0.000058139 -0.007811598 17 6 -0.000521660 -0.000399260 0.000345641 18 8 -0.000352420 -0.000108560 0.000179475 19 1 0.000109726 -0.000076936 -0.000170516 20 8 0.000342766 0.000231805 -0.000350326 21 1 -0.000533231 -0.000494194 0.000004110 22 1 0.002123308 0.000945234 0.001050486 ------------------------------------------------------------------- Cartesian Forces: Max 0.024003918 RMS 0.005236474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008939181 RMS 0.002221153 Search for a local minimum. Step number 5 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.55D-02 DEPred=-2.56D-02 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-01 DXNew= 8.4853D-01 1.9763D+00 Trust test= 1.39D+00 RLast= 6.59D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00535 0.00688 0.00928 0.01213 0.01346 Eigenvalues --- 0.01431 0.01775 0.01873 0.02095 0.02156 Eigenvalues --- 0.02162 0.02172 0.02195 0.02231 0.02236 Eigenvalues --- 0.03979 0.05335 0.09834 0.10070 0.10659 Eigenvalues --- 0.10862 0.12148 0.13079 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16066 Eigenvalues --- 0.21916 0.22778 0.23870 0.24996 0.24998 Eigenvalues --- 0.25000 0.25006 0.25196 0.28506 0.30617 Eigenvalues --- 0.31772 0.34125 0.34307 0.34319 0.34582 Eigenvalues --- 0.35054 0.35508 0.35659 0.35898 0.42073 Eigenvalues --- 0.42505 0.43991 0.46122 0.46483 0.47579 Eigenvalues --- 0.52066 0.53107 0.53348 0.67728 1.03993 RFO step: Lambda=-2.57122754D-03 EMin= 5.35022559D-03 Quartic linear search produced a step of 0.15052. Iteration 1 RMS(Cart)= 0.02464888 RMS(Int)= 0.00031667 Iteration 2 RMS(Cart)= 0.00055832 RMS(Int)= 0.00010849 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84393 -0.00179 -0.00050 -0.00618 -0.00668 2.83725 R2 2.86779 0.00042 -0.00059 0.00211 0.00152 2.86931 R3 2.06853 0.00003 -0.00009 0.00009 0.00001 2.06854 R4 2.05600 0.00161 -0.00008 0.00523 0.00515 2.06115 R5 2.60397 0.00139 0.02561 -0.00599 0.01984 2.62380 R6 2.67313 -0.00568 0.00417 -0.01621 -0.01204 2.66110 R7 5.38660 0.00590 0.06209 0.01982 0.08199 5.46859 R8 2.61636 0.00151 0.02516 -0.00577 0.01962 2.63598 R9 3.59387 -0.00007 0.03005 0.01122 0.04114 3.63500 R10 2.65013 -0.00692 0.00289 -0.01906 -0.01617 2.63396 R11 2.03193 0.00160 -0.00064 0.00531 0.00467 2.03660 R12 5.24834 0.00825 0.05693 0.04257 0.09953 5.34787 R13 2.65604 -0.00576 0.00246 -0.01805 -0.01584 2.64020 R14 2.56905 -0.00057 0.00103 -0.00232 -0.00129 2.56776 R15 2.61371 -0.00445 0.00259 -0.01396 -0.01160 2.60211 R16 2.04250 0.00079 -0.00019 0.00258 0.00238 2.04489 R17 2.05012 -0.00083 0.00010 -0.00271 -0.00262 2.04751 R18 2.68687 -0.00019 0.00037 -0.00069 -0.00032 2.68656 R19 2.05536 -0.00006 -0.00004 -0.00017 -0.00021 2.05515 R20 2.06749 -0.00004 -0.00005 -0.00009 -0.00015 2.06735 R21 2.06775 -0.00005 -0.00006 -0.00013 -0.00019 2.06756 R22 2.56431 -0.00004 -0.00037 0.00009 -0.00028 2.56403 R23 2.27129 -0.00047 0.00005 -0.00055 -0.00050 2.27079 R24 1.83327 0.00009 -0.00004 0.00023 0.00019 1.83346 A1 1.99510 0.00034 -0.00147 0.00203 0.00056 1.99566 A2 1.91853 0.00026 -0.00107 0.00239 0.00132 1.91984 A3 1.97287 -0.00172 0.00116 -0.01689 -0.01572 1.95715 A4 1.86136 -0.00043 0.00059 -0.00119 -0.00061 1.86075 A5 1.86709 0.00108 0.00065 0.00823 0.00887 1.87596 A6 1.83912 0.00056 0.00029 0.00665 0.00692 1.84603 A7 2.23196 -0.00894 -0.00287 -0.03870 -0.04153 2.19042 A8 2.04506 0.00628 -0.00139 0.02455 0.02302 2.06808 A9 1.61497 -0.00684 0.00344 -0.03445 -0.03118 1.58379 A10 2.00615 0.00266 0.00426 0.01420 0.01853 2.02468 A11 2.62316 0.00056 -0.00205 0.00990 0.00816 2.63132 A12 2.19365 -0.00758 -0.01632 -0.03232 -0.04807 2.14559 A13 2.05020 0.00426 0.00620 0.02265 0.02895 2.07915 A14 2.13033 -0.00487 -0.00594 -0.02845 -0.03438 2.09595 A15 2.10265 0.00060 -0.00026 0.00581 0.00543 2.10808 A16 2.72321 0.00141 0.00165 0.01045 0.01234 2.73555 A17 1.45733 -0.00201 -0.00139 -0.01626 -0.01778 1.43955 A18 2.09058 -0.00041 -0.00074 -0.00221 -0.00313 2.08745 A19 2.17370 -0.00110 0.00022 -0.00475 -0.00444 2.16926 A20 2.01890 0.00151 0.00052 0.00696 0.00758 2.02648 A21 2.08857 0.00060 0.00595 -0.00665 -0.00112 2.08745 A22 2.07440 -0.00021 -0.00309 0.00404 0.00116 2.07555 A23 2.12022 -0.00039 -0.00286 0.00261 -0.00004 2.12018 A24 2.13721 0.00046 0.00066 0.00434 0.00484 2.14205 A25 2.07958 -0.00133 -0.00064 -0.00965 -0.01021 2.06936 A26 2.06638 0.00087 -0.00001 0.00531 0.00537 2.07175 A27 2.07058 -0.00107 0.00162 -0.00614 -0.00452 2.06606 A28 1.85004 -0.00043 0.00004 -0.00307 -0.00304 1.84701 A29 1.94201 -0.00005 -0.00007 -0.00032 -0.00039 1.94161 A30 1.94249 -0.00006 -0.00007 -0.00038 -0.00046 1.94203 A31 1.90805 0.00021 -0.00004 0.00140 0.00136 1.90941 A32 1.90772 0.00022 -0.00004 0.00148 0.00144 1.90915 A33 1.91224 0.00011 0.00018 0.00087 0.00105 1.91328 A34 0.90363 -0.00263 -0.00547 -0.01582 -0.02108 0.88255 A35 1.92786 0.00012 -0.00050 0.00087 0.00037 1.92823 A36 2.21537 0.00013 0.00001 0.00056 0.00057 2.21594 A37 2.13974 -0.00025 0.00048 -0.00136 -0.00088 2.13886 A38 1.86253 0.00029 -0.00008 0.00216 0.00208 1.86462 D1 1.85387 -0.00012 -0.00037 -0.02795 -0.02827 1.82560 D2 -1.29468 0.00000 -0.00061 -0.02015 -0.02078 -1.31546 D3 1.84717 0.00001 -0.00072 -0.02105 -0.02180 1.82536 D4 -2.33708 -0.00026 -0.00141 -0.02637 -0.02771 -2.36480 D5 0.79755 -0.00013 -0.00165 -0.01856 -0.02022 0.77732 D6 -2.34379 -0.00013 -0.00175 -0.01946 -0.02125 -2.36504 D7 -0.28766 -0.00047 -0.00103 -0.02705 -0.02802 -0.31569 D8 2.84697 -0.00034 -0.00126 -0.01925 -0.02053 2.82643 D9 -0.29437 -0.00033 -0.00137 -0.02015 -0.02156 -0.31593 D10 -2.97103 0.00036 -0.00153 -0.01005 -0.01157 -2.98260 D11 0.19258 0.00032 -0.00150 -0.01331 -0.01481 0.17777 D12 1.18821 0.00012 0.00034 -0.01350 -0.01315 1.17506 D13 -1.93136 0.00008 0.00036 -0.01677 -0.01639 -1.94775 D14 -0.77304 -0.00080 -0.00054 -0.02423 -0.02478 -0.79782 D15 2.39058 -0.00084 -0.00052 -0.02749 -0.02803 2.36255 D16 3.13650 -0.00001 -0.00030 0.00002 -0.00030 3.13620 D17 0.00173 -0.00015 -0.00005 -0.00768 -0.00764 -0.00591 D18 -3.13602 -0.00001 0.00024 -0.00368 -0.00349 -3.13951 D19 0.01190 -0.00001 0.00012 -0.00260 -0.00256 0.00933 D20 -0.00048 0.00005 0.00002 0.00289 0.00304 0.00256 D21 -3.13576 0.00006 -0.00010 0.00397 0.00398 -3.13178 D22 0.00506 -0.00003 0.00047 -0.00187 -0.00140 0.00366 D23 -3.13022 -0.00002 0.00034 -0.00080 -0.00047 -3.13068 D24 3.13579 0.00001 -0.00031 0.00308 0.00280 3.13859 D25 -0.00534 0.00002 -0.00051 0.00147 0.00095 -0.00439 D26 -0.00235 0.00016 -0.00005 0.00852 0.00842 0.00607 D27 -3.14117 0.00005 -0.00001 0.00247 0.00244 -3.13873 D28 0.00166 -0.00007 0.00018 -0.00432 -0.00427 -0.00261 D29 -3.13831 -0.00007 0.00008 -0.00406 -0.00410 3.14077 D30 3.14052 0.00003 0.00013 0.00156 0.00169 -3.14097 D31 0.00055 0.00003 0.00003 0.00182 0.00186 0.00241 D32 -0.00420 -0.00002 -0.00025 -0.00022 -0.00045 -0.00465 D33 3.13902 -0.00002 -0.00035 0.00004 -0.00028 3.13873 D34 0.00525 0.00002 0.00043 -0.00029 0.00014 0.00540 D35 -3.13905 -0.00003 0.00009 -0.00183 -0.00171 -3.14076 D36 -0.00058 -0.00001 -0.00018 0.00025 0.00003 -0.00055 D37 3.13980 -0.00001 -0.00010 -0.00026 -0.00037 3.13943 D38 3.13953 -0.00001 -0.00008 0.00000 -0.00014 3.13939 D39 -0.00328 -0.00001 -0.00001 -0.00051 -0.00054 -0.00381 D40 -0.01128 0.00001 0.00011 0.00043 0.00053 -0.01075 D41 3.13187 0.00001 0.00001 0.00069 0.00070 3.13257 D42 -0.00002 0.00002 0.00008 0.00048 0.00058 0.00055 D43 3.13529 0.00000 0.00020 -0.00064 -0.00041 3.13489 D44 -3.14037 0.00002 -0.00000 0.00100 0.00099 -3.13938 D45 -0.00505 0.00000 0.00012 -0.00011 -0.00000 -0.00505 D46 -3.13477 -0.00001 -0.00001 -0.00054 -0.00055 -3.13532 D47 -1.06218 -0.00004 -0.00008 -0.00087 -0.00095 -1.06313 D48 1.07595 0.00002 0.00005 -0.00025 -0.00020 1.07575 D49 -3.11011 -0.00012 -0.00004 -0.00588 -0.00592 -3.11603 D50 0.01059 -0.00008 -0.00007 -0.00276 -0.00283 0.00776 Item Value Threshold Converged? Maximum Force 0.008939 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.089968 0.001800 NO RMS Displacement 0.024920 0.001200 NO Predicted change in Energy=-1.478475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044292 0.011148 -0.000136 2 6 0 0.026696 0.005451 1.499580 3 6 0 1.193888 0.005299 2.251561 4 6 0 1.197313 0.006165 3.646458 5 6 0 -0.018576 -0.000153 4.327884 6 6 0 -1.214505 -0.004047 3.605578 7 6 0 -1.177783 -0.000933 2.229094 8 1 0 -2.113865 -0.010398 1.683549 9 1 0 -2.152099 -0.010997 4.145789 10 8 0 -0.137515 -0.000909 5.681470 11 6 0 1.049365 -0.008343 6.464022 12 1 0 0.721004 -0.014159 7.500788 13 1 0 1.648215 -0.902527 6.267474 14 1 0 1.652343 0.885678 6.279049 15 1 0 2.131130 0.008674 4.184480 16 35 0 2.918841 0.012053 1.400339 17 6 0 -0.418989 -1.326075 -0.614048 18 8 0 -0.266501 -1.289091 -1.961769 19 1 0 -0.540877 -2.156268 -2.299495 20 8 0 -0.817989 -2.300529 -0.035080 21 1 0 -0.796463 0.731732 -0.336582 22 1 0 0.894841 0.328848 -0.454839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501407 0.000000 3 C 2.569683 1.388457 0.000000 4 C 3.852176 2.445287 1.394901 0.000000 5 C 4.328111 2.828671 2.404415 1.393832 0.000000 6 C 3.790884 2.444565 2.762934 2.412187 1.397136 7 C 2.500883 1.408191 2.371786 2.765873 2.397641 8 H 2.668031 2.148511 3.356205 3.849310 3.373848 9 H 4.651025 3.427804 3.844996 3.386472 2.141307 10 O 5.682384 4.185118 3.679259 2.433741 1.358802 11 C 6.556052 5.068701 4.214961 2.821483 2.388232 12 H 7.539906 6.041270 5.270519 3.883702 3.257989 13 H 6.556091 5.117280 4.142235 2.810473 2.711915 14 H 6.562892 5.124534 4.148000 2.812674 2.717299 15 H 4.716300 3.411354 2.148164 1.077723 2.154501 16 Br 3.277421 2.893854 1.923561 2.829972 4.147178 17 C 1.518372 2.537523 3.547625 4.747547 5.132357 18 O 2.363896 3.707121 4.643311 5.939078 6.425151 19 H 3.198646 4.407736 5.328592 6.561385 6.988832 20 O 2.437967 2.895897 3.820108 4.789154 4.996623 21 H 1.094622 2.139291 3.344800 4.512892 4.785186 22 H 1.090715 2.162872 2.742028 4.125076 4.880267 6 7 8 9 10 6 C 0.000000 7 C 1.376977 0.000000 8 H 2.122047 1.083493 0.000000 9 H 1.082108 2.150142 2.462537 0.000000 10 O 2.338642 3.605698 4.459756 2.533173 0.000000 11 C 3.646345 4.784858 5.732273 3.952668 1.421664 12 H 4.349593 5.603243 6.471226 4.417098 2.011752 13 H 4.011001 5.010754 5.996792 4.442833 2.084503 14 H 4.019686 5.019744 6.008818 4.452932 2.084881 15 H 3.395374 3.843505 4.926966 4.283449 2.718055 16 Br 4.684857 4.179633 5.040718 5.766494 5.260187 17 C 4.492866 3.227263 3.143655 5.233464 6.439631 18 O 5.791839 4.478071 4.282074 6.518533 7.752107 19 H 6.321053 5.055613 4.789956 6.981397 8.276719 20 O 4.322666 3.247164 3.142877 4.949896 6.199213 21 H 4.031966 2.695347 2.523338 4.741418 6.098190 22 H 4.587717 3.407055 3.706765 5.528573 6.231275 11 12 13 14 15 11 C 0.000000 12 H 1.087537 0.000000 13 H 1.093992 1.780445 0.000000 14 H 1.094106 1.780377 1.788247 0.000000 15 H 2.523255 3.603730 2.324297 2.320688 0.000000 16 Br 5.397800 6.484338 5.112724 5.115570 2.893431 17 C 7.347895 8.298871 7.197782 7.529745 5.595581 18 O 8.623560 9.598990 8.457896 8.736285 6.723779 19 H 9.161969 10.110713 8.930674 9.362428 7.339518 20 O 7.139990 8.024044 6.910771 7.491507 5.642199 21 H 7.085408 8.017694 7.229164 7.055985 5.434484 22 H 6.928796 7.964915 6.875562 6.799200 4.811881 16 17 18 19 20 16 Br 0.000000 17 C 4.121826 0.000000 18 O 4.810733 1.356825 0.000000 19 H 5.509994 1.882766 0.970224 0.000000 20 O 4.623025 1.201651 2.244834 2.285865 0.000000 21 H 4.163930 2.110461 2.646851 3.501270 3.047290 22 H 2.763805 2.119026 2.497456 3.411722 3.166009 21 22 21 H 0.000000 22 H 1.742645 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 -1.969618 0.591125 -0.803269 2 6 0 -0.493640 0.654355 -0.535477 3 6 0 0.309222 -0.423007 -0.185453 4 6 0 1.679698 -0.303980 0.045579 5 6 0 2.280954 0.948179 -0.069991 6 6 0 1.504934 2.057031 -0.416728 7 6 0 0.155467 1.899573 -0.640810 8 1 0 -0.433624 2.770396 -0.902718 9 1 0 1.982691 3.024264 -0.501392 10 8 0 3.603827 1.183745 0.132151 11 6 0 4.436494 0.091093 0.498083 12 1 0 5.435733 0.504902 0.612192 13 1 0 4.116045 -0.351515 1.445833 14 1 0 4.448329 -0.677166 -0.280830 15 1 0 2.260028 -1.171990 0.312531 16 35 0 -0.430714 -2.188869 -0.000215 17 6 0 -2.833068 1.145528 0.315901 18 8 0 -4.141836 0.871076 0.086169 19 1 0 -4.644185 1.266657 0.815893 20 8 0 -2.461098 1.763084 1.277270 21 1 0 -2.212274 1.168433 -1.701061 22 1 0 -2.307571 -0.426170 -1.004662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7513622 0.3991889 0.2771447 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1068.9079626667 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. NBasis= 431 RedAO= T EigKep= 1.76D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 7.76D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262036/Gau-389872.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999953 -0.002969 0.000526 0.009166 Ang= -1.11 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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) = -3148.37662206 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003466435 0.000050425 -0.000982405 2 6 -0.006576038 -0.000109472 0.004651183 3 6 -0.000150289 0.000278421 0.000281116 4 6 -0.003695586 -0.000230710 0.000399361 5 6 0.001707456 -0.000071787 -0.001208552 6 6 0.000334876 0.000038102 0.000651162 7 6 0.002411265 0.000175365 -0.001786865 8 1 0.000050703 0.000038918 -0.000596413 9 1 -0.000197080 0.000000156 -0.000131593 10 8 0.000415115 0.000008731 0.000773755 11 6 -0.000024762 0.000009045 0.000434975 12 1 0.000024766 0.000001272 0.000050447 13 1 -0.000007668 0.000066965 0.000054156 14 1 -0.000005209 -0.000074455 0.000047861 15 1 0.001268630 0.000075588 -0.001121257 16 35 0.001275991 -0.000274786 -0.001237515 17 6 0.000379952 0.000060472 -0.000302810 18 8 -0.000243051 0.000081512 -0.000202114 19 1 0.000073870 0.000020983 0.000067989 20 8 0.000044172 0.000124398 0.000221038 21 1 -0.000270107 -0.000348647 -0.000550917 22 1 -0.000283442 0.000079503 0.000487400 ------------------------------------------------------------------- Cartesian Forces: Max 0.006576038 RMS 0.001317870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003776369 RMS 0.000770018 Search for a local minimum. Step number 6 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.98D-03 DEPred=-1.48D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 1.4270D+00 5.7750D-01 Trust test= 1.34D+00 RLast= 1.92D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00533 0.00672 0.00927 0.01221 0.01356 Eigenvalues --- 0.01431 0.01772 0.01869 0.02097 0.02156 Eigenvalues --- 0.02162 0.02172 0.02195 0.02231 0.02236 Eigenvalues --- 0.03994 0.05369 0.08374 0.09856 0.10076 Eigenvalues --- 0.10677 0.12204 0.13065 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16021 Eigenvalues --- 0.21935 0.22541 0.23583 0.23949 0.24997 Eigenvalues --- 0.24999 0.25001 0.25230 0.28568 0.30628 Eigenvalues --- 0.31971 0.34125 0.34306 0.34319 0.34652 Eigenvalues --- 0.35054 0.35530 0.35662 0.35881 0.42045 Eigenvalues --- 0.42511 0.45206 0.45854 0.46239 0.48233 Eigenvalues --- 0.52301 0.53109 0.53349 0.67834 1.03995 RFO step: Lambda=-3.00689028D-04 EMin= 5.32528441D-03 Quartic linear search produced a step of 0.18111. Iteration 1 RMS(Cart)= 0.02331438 RMS(Int)= 0.00022544 Iteration 2 RMS(Cart)= 0.00039471 RMS(Int)= 0.00001709 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83725 0.00111 -0.00121 0.00478 0.00357 2.84082 R2 2.86931 -0.00023 0.00027 -0.00109 -0.00081 2.86849 R3 2.06854 0.00013 0.00000 0.00042 0.00042 2.06896 R4 2.06115 -0.00042 0.00093 -0.00201 -0.00107 2.06008 R5 2.62380 -0.00041 0.00359 -0.00084 0.00279 2.62659 R6 2.66110 -0.00322 -0.00218 -0.00665 -0.00883 2.65226 R7 5.46859 -0.00001 0.01485 -0.00288 0.01195 5.48054 R8 2.63598 -0.00117 0.00355 -0.00281 0.00079 2.63677 R9 3.63500 0.00104 0.00745 0.00092 0.00842 3.64342 R10 2.63396 -0.00170 -0.00293 -0.00226 -0.00519 2.62877 R11 2.03660 0.00054 0.00085 0.00121 0.00205 2.03865 R12 5.34787 0.00015 0.01802 -0.00353 0.01446 5.36233 R13 2.64020 0.00076 -0.00287 0.00404 0.00115 2.64135 R14 2.56776 0.00132 -0.00023 0.00319 0.00296 2.57073 R15 2.60211 0.00120 -0.00210 0.00451 0.00238 2.60449 R16 2.04489 0.00011 0.00043 0.00007 0.00050 2.04539 R17 2.04751 0.00026 -0.00047 0.00114 0.00067 2.04817 R18 2.68656 0.00031 -0.00006 0.00094 0.00088 2.68744 R19 2.05515 0.00004 -0.00004 0.00015 0.00012 2.05526 R20 2.06735 -0.00007 -0.00003 -0.00023 -0.00025 2.06709 R21 2.06756 -0.00007 -0.00003 -0.00023 -0.00027 2.06730 R22 2.56403 0.00012 -0.00005 0.00025 0.00020 2.56423 R23 2.27079 -0.00001 -0.00009 0.00005 -0.00004 2.27075 R24 1.83346 -0.00006 0.00003 -0.00016 -0.00013 1.83333 A1 1.99566 0.00017 0.00010 0.00051 0.00061 1.99626 A2 1.91984 0.00047 0.00024 0.00552 0.00576 1.92560 A3 1.95715 -0.00037 -0.00285 -0.00205 -0.00489 1.95225 A4 1.86075 -0.00041 -0.00011 -0.00264 -0.00276 1.85799 A5 1.87596 0.00010 0.00161 -0.00135 0.00025 1.87621 A6 1.84603 0.00003 0.00125 -0.00016 0.00109 1.84712 A7 2.19042 -0.00340 -0.00752 -0.01219 -0.01973 2.17070 A8 2.06808 0.00297 0.00417 0.01153 0.01568 2.08376 A9 1.58379 -0.00378 -0.00565 -0.01357 -0.01922 1.56457 A10 2.02468 0.00044 0.00336 0.00067 0.00403 2.02871 A11 2.63132 0.00081 0.00148 0.00204 0.00353 2.63485 A12 2.14559 0.00033 -0.00871 0.00342 -0.00528 2.14031 A13 2.07915 0.00026 0.00524 -0.00077 0.00449 2.08364 A14 2.09595 -0.00112 -0.00623 -0.00558 -0.01183 2.08412 A15 2.10808 0.00086 0.00098 0.00637 0.00733 2.11541 A16 2.73555 0.00043 0.00224 0.00042 0.00267 2.73822 A17 1.43955 -0.00129 -0.00322 -0.00680 -0.01000 1.42955 A18 2.08745 -0.00067 -0.00057 -0.00254 -0.00313 2.08432 A19 2.16926 0.00035 -0.00080 0.00198 0.00118 2.17043 A20 2.02648 0.00032 0.00137 0.00057 0.00195 2.02843 A21 2.08745 0.00012 -0.00020 0.00199 0.00175 2.08920 A22 2.07555 0.00016 0.00021 0.00053 0.00075 2.07631 A23 2.12018 -0.00028 -0.00001 -0.00252 -0.00251 2.11768 A24 2.14205 -0.00047 0.00088 -0.00272 -0.00186 2.14019 A25 2.06936 -0.00032 -0.00185 -0.00191 -0.00375 2.06561 A26 2.07175 0.00079 0.00097 0.00464 0.00562 2.07738 A27 2.06606 0.00137 -0.00082 0.00710 0.00628 2.07233 A28 1.84701 0.00003 -0.00055 0.00053 -0.00002 1.84699 A29 1.94161 0.00006 -0.00007 0.00047 0.00039 1.94201 A30 1.94203 0.00006 -0.00008 0.00049 0.00040 1.94244 A31 1.90941 -0.00005 0.00025 -0.00055 -0.00031 1.90910 A32 1.90915 -0.00005 0.00026 -0.00054 -0.00028 1.90888 A33 1.91328 -0.00005 0.00019 -0.00040 -0.00021 1.91307 A34 0.88255 -0.00021 -0.00382 0.00078 -0.00300 0.87955 A35 1.92823 0.00018 0.00007 0.00071 0.00076 1.92899 A36 2.21594 -0.00038 0.00010 -0.00191 -0.00183 2.21411 A37 2.13886 0.00020 -0.00016 0.00102 0.00084 2.13970 A38 1.86462 -0.00008 0.00038 -0.00080 -0.00043 1.86419 D1 1.82560 -0.00012 -0.00512 -0.02518 -0.03033 1.79528 D2 -1.31546 -0.00019 -0.00376 -0.03238 -0.03614 -1.35161 D3 1.82536 -0.00022 -0.00395 -0.03429 -0.03822 1.78714 D4 -2.36480 -0.00020 -0.00502 -0.02422 -0.02926 -2.39405 D5 0.77732 -0.00027 -0.00366 -0.03141 -0.03507 0.74225 D6 -2.36504 -0.00030 -0.00385 -0.03333 -0.03715 -2.40219 D7 -0.31569 -0.00009 -0.00508 -0.02213 -0.02723 -0.34292 D8 2.82643 -0.00016 -0.00372 -0.02932 -0.03305 2.79339 D9 -0.31593 -0.00019 -0.00390 -0.03124 -0.03512 -0.35105 D10 -2.98260 0.00009 -0.00210 -0.01950 -0.02159 -3.00419 D11 0.17777 0.00018 -0.00268 -0.00821 -0.01089 0.16688 D12 1.17506 -0.00031 -0.00238 -0.02491 -0.02728 1.14778 D13 -1.94775 -0.00022 -0.00297 -0.01362 -0.01659 -1.96434 D14 -0.79782 -0.00019 -0.00449 -0.02286 -0.02735 -0.82517 D15 2.36255 -0.00011 -0.00508 -0.01157 -0.01665 2.34590 D16 3.13620 0.00008 -0.00005 0.00268 0.00268 3.13888 D17 -0.00591 0.00015 -0.00138 0.00972 0.00833 0.00242 D18 -3.13951 0.00000 -0.00063 0.00211 0.00150 -3.13801 D19 0.00933 -0.00002 -0.00046 0.00040 -0.00005 0.00929 D20 0.00256 -0.00006 0.00055 -0.00441 -0.00385 -0.00129 D21 -3.13178 -0.00009 0.00072 -0.00612 -0.00539 -3.13718 D22 0.00366 0.00007 -0.00025 0.00603 0.00578 0.00944 D23 -3.13068 0.00004 -0.00008 0.00432 0.00424 -3.12645 D24 3.13859 -0.00001 0.00051 -0.00301 -0.00256 3.13602 D25 -0.00439 -0.00006 0.00017 -0.00645 -0.00628 -0.01067 D26 0.00607 -0.00016 0.00153 -0.01059 -0.00905 -0.00299 D27 -3.13873 -0.00002 0.00044 -0.00079 -0.00040 -3.13913 D28 -0.00261 0.00008 -0.00077 0.00567 0.00489 0.00228 D29 3.14077 0.00010 -0.00074 0.00703 0.00629 -3.13613 D30 -3.14097 -0.00006 0.00031 -0.00418 -0.00389 3.13832 D31 0.00241 -0.00004 0.00034 -0.00282 -0.00249 -0.00008 D32 -0.00465 -0.00006 -0.00008 -0.00551 -0.00559 -0.01024 D33 3.13873 -0.00004 -0.00005 -0.00414 -0.00419 3.13454 D34 0.00540 0.00006 0.00003 0.00670 0.00673 0.01212 D35 -3.14076 0.00006 -0.00031 0.00556 0.00527 -3.13549 D36 -0.00055 0.00001 0.00000 -0.00064 -0.00065 -0.00120 D37 3.13943 0.00001 -0.00007 0.00048 0.00042 3.13984 D38 3.13939 -0.00001 -0.00002 -0.00190 -0.00194 3.13746 D39 -0.00381 -0.00001 -0.00010 -0.00077 -0.00087 -0.00468 D40 -0.01075 -0.00001 0.00010 -0.00075 -0.00065 -0.01140 D41 3.13257 0.00001 0.00013 0.00058 0.00071 3.13328 D42 0.00055 -0.00001 0.00010 0.00006 0.00018 0.00073 D43 3.13489 0.00000 -0.00007 0.00175 0.00169 3.13658 D44 -3.13938 -0.00001 0.00018 -0.00110 -0.00092 -3.14031 D45 -0.00505 0.00000 -0.00000 0.00059 0.00059 -0.00446 D46 -3.13532 -0.00001 -0.00010 -0.00047 -0.00057 -3.13589 D47 -1.06313 -0.00002 -0.00017 -0.00056 -0.00074 -1.06386 D48 1.07575 0.00000 -0.00004 -0.00040 -0.00044 1.07531 D49 -3.11603 -0.00002 -0.00107 0.00272 0.00165 -3.11438 D50 0.00776 -0.00011 -0.00051 -0.00802 -0.00854 -0.00078 Item Value Threshold Converged? Maximum Force 0.003776 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.107704 0.001800 NO RMS Displacement 0.023296 0.001200 NO Predicted change in Energy=-1.984084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055902 0.012245 0.001608 2 6 0 0.000180 0.005612 1.503844 3 6 0 1.175890 -0.000911 2.245180 4 6 0 1.185565 -0.003761 3.640462 5 6 0 -0.021765 0.003634 4.331413 6 6 0 -1.222405 0.011007 3.615804 7 6 0 -1.196105 0.012305 2.237817 8 1 0 -2.133623 0.013295 1.693959 9 1 0 -2.157477 0.015079 4.160924 10 8 0 -0.130249 0.007860 5.687443 11 6 0 1.058083 -0.009617 6.468478 12 1 0 0.731244 -0.008468 7.505805 13 1 0 1.647208 -0.910625 6.274461 14 1 0 1.670425 0.877104 6.280004 15 1 0 2.128983 -0.006534 4.163705 16 35 0 2.897432 -0.025632 1.377466 17 6 0 -0.390645 -1.332072 -0.618796 18 8 0 -0.251846 -1.281291 -1.967654 19 1 0 -0.501459 -2.154643 -2.308468 20 8 0 -0.760995 -2.319532 -0.042883 21 1 0 -0.820496 0.713878 -0.347379 22 1 0 0.882138 0.351688 -0.438030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503297 0.000000 3 C 2.559511 1.389934 0.000000 4 C 3.844835 2.443433 1.395318 0.000000 5 C 4.329948 2.827655 2.405569 1.391084 0.000000 6 C 3.797781 2.440310 2.762348 2.408142 1.397744 7 C 2.510118 1.403516 2.372043 2.764059 2.400477 8 H 2.679734 2.142269 3.355133 3.847879 3.378786 9 H 4.660101 3.422813 3.844693 3.383367 2.142537 10 O 5.686323 4.185632 3.681746 2.433441 1.360369 11 C 6.562152 5.076119 4.224950 2.830894 2.394430 12 H 7.545396 6.046337 5.279388 3.891954 3.262504 13 H 6.565132 5.129423 4.157503 2.823733 2.719702 14 H 6.568595 5.134289 4.158760 2.824570 2.724604 15 H 4.700758 3.406877 2.142232 1.078808 2.157300 16 Br 3.258313 2.900176 1.928017 2.837625 4.153116 17 C 1.517941 2.539241 3.525391 4.731821 5.140501 18 O 2.364239 3.710922 4.628799 5.928677 6.432901 19 H 3.198496 4.410450 5.309216 6.546917 6.998306 20 O 2.436457 2.894486 3.789823 4.766437 5.007797 21 H 1.094845 2.145269 3.349305 4.521301 4.799324 22 H 1.090147 2.160669 2.722174 4.105180 4.866802 6 7 8 9 10 6 C 0.000000 7 C 1.378238 0.000000 8 H 2.126925 1.083846 0.000000 9 H 1.082374 2.150020 2.467081 0.000000 10 O 2.341902 3.610538 4.467824 2.537708 0.000000 11 C 3.652233 4.793781 5.743130 3.957934 1.422130 12 H 4.353072 5.609528 6.479621 4.419671 2.012182 13 H 4.019023 5.023020 6.010766 4.449674 2.085081 14 H 4.026979 5.030323 6.020694 4.459420 2.085460 15 H 3.395925 3.842604 4.926443 4.286515 2.725090 16 Br 4.688769 4.183144 5.041150 5.770737 5.267246 17 C 4.519681 3.258275 3.193246 5.270886 6.452277 18 O 5.812660 4.500112 4.315605 6.547632 7.763840 19 H 6.348764 5.083985 4.835632 7.021618 8.291490 20 O 4.362373 3.290651 3.216024 5.007252 6.217012 21 H 4.045043 2.704908 2.526298 4.754013 6.115062 22 H 4.580254 3.405059 3.708732 5.522947 6.218084 11 12 13 14 15 11 C 0.000000 12 H 1.087599 0.000000 13 H 1.093858 1.780192 0.000000 14 H 1.093966 1.780137 1.787889 0.000000 15 H 2.541419 3.622610 2.346226 2.338763 0.000000 16 Br 5.413120 6.499939 5.130968 5.133747 2.890330 17 C 7.353717 8.307809 7.200518 7.531395 5.565779 18 O 8.631419 9.609005 8.466184 8.739432 6.699770 19 H 9.168865 10.121540 8.934821 9.363249 7.309078 20 O 7.144409 8.034332 6.906034 7.490607 5.603331 21 H 7.106927 8.037548 7.251024 7.081917 5.437674 22 H 6.918190 7.953426 6.872867 6.784500 4.781099 16 17 18 19 20 16 Br 0.000000 17 C 4.062425 0.000000 18 O 4.762821 1.356932 0.000000 19 H 5.447133 1.882524 0.970157 0.000000 20 O 4.545708 1.201628 2.245422 2.286356 0.000000 21 H 4.164728 2.108164 2.632367 3.489422 3.049235 22 H 2.738578 2.118419 2.508444 3.419733 3.160924 21 22 21 H 0.000000 22 H 1.743090 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 -1.952050 0.628671 -0.810461 2 6 0 -0.474386 0.687637 -0.540398 3 6 0 0.304951 -0.410747 -0.196738 4 6 0 1.676131 -0.314869 0.043232 5 6 0 2.303186 0.922121 -0.065273 6 6 0 1.548185 2.046790 -0.409916 7 6 0 0.195313 1.917127 -0.638970 8 1 0 -0.380416 2.797255 -0.900945 9 1 0 2.043350 3.005865 -0.490665 10 8 0 3.631840 1.129947 0.139887 11 6 0 4.448785 0.024007 0.503140 12 1 0 5.454025 0.422946 0.618081 13 1 0 4.122500 -0.416312 1.449809 14 1 0 4.449670 -0.742541 -0.277351 15 1 0 2.231541 -1.202041 0.304522 16 35 0 -0.476220 -2.163337 -0.008450 17 6 0 -2.817714 1.139412 0.327042 18 8 0 -4.128114 0.892990 0.075262 19 1 0 -4.630755 1.261061 0.818955 20 8 0 -2.445213 1.714433 1.314212 21 1 0 -2.202937 1.234463 -1.687249 22 1 0 -2.281794 -0.383770 -1.044237 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7629117 0.3968719 0.2781403 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1069.5120818670 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. NBasis= 431 RedAO= T EigKep= 1.78D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 7.81D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262036/Gau-389872.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999972 -0.004292 0.000337 0.006093 Ang= -0.85 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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) = -3148.37686045 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001602572 -0.000216867 -0.000238636 2 6 -0.000698164 0.000672179 0.001070497 3 6 -0.001347181 -0.001115452 0.001259929 4 6 0.001121529 0.000584939 -0.001269055 5 6 -0.000052498 0.000021182 -0.000059993 6 6 -0.000296364 0.000018770 0.000922869 7 6 0.000706257 0.000129608 -0.001056609 8 1 -0.000149352 -0.000036544 0.000100234 9 1 0.000021680 -0.000005495 -0.000082337 10 8 -0.000306740 -0.000088444 0.000001602 11 6 0.000026756 -0.000012677 -0.000421330 12 1 -0.000068309 0.000003772 -0.000040181 13 1 0.000030461 -0.000006948 -0.000044152 14 1 0.000030990 0.000009148 -0.000040952 15 1 0.000248764 -0.000132922 -0.000275738 16 35 -0.000272090 0.000005398 0.000079016 17 6 -0.001054550 0.000559483 -0.000056624 18 8 0.000243619 -0.000124172 -0.000036855 19 1 0.000049325 -0.000011631 0.000010432 20 8 0.000532434 -0.000249123 0.000113896 21 1 -0.000165568 -0.000307935 -0.000098366 22 1 -0.000203571 0.000303730 0.000162351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602572 RMS 0.000521069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001262962 RMS 0.000315752 Search for a local minimum. Step number 7 out of a maximum of 122 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= -2.38D-04 DEPred=-1.98D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.4270D+00 3.7463D-01 Trust test= 1.20D+00 RLast= 1.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00428 0.00565 0.00997 0.01261 0.01362 Eigenvalues --- 0.01431 0.01778 0.01867 0.02150 0.02162 Eigenvalues --- 0.02169 0.02180 0.02201 0.02229 0.02238 Eigenvalues --- 0.04014 0.05361 0.09734 0.09873 0.10073 Eigenvalues --- 0.10676 0.12302 0.12968 0.15379 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16118 Eigenvalues --- 0.20200 0.21980 0.22944 0.24064 0.24995 Eigenvalues --- 0.25000 0.25014 0.26891 0.28592 0.30630 Eigenvalues --- 0.32010 0.34132 0.34308 0.34321 0.34646 Eigenvalues --- 0.35055 0.35528 0.35669 0.35883 0.42023 Eigenvalues --- 0.42592 0.45279 0.45555 0.46744 0.48618 Eigenvalues --- 0.52798 0.53108 0.53349 0.67419 1.04001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-2.28623620D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.18016 -1.18016 Iteration 1 RMS(Cart)= 0.04073346 RMS(Int)= 0.00070601 Iteration 2 RMS(Cart)= 0.00091268 RMS(Int)= 0.00008742 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00008742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84082 0.00011 0.00422 -0.00238 0.00184 2.84265 R2 2.86849 -0.00012 -0.00096 0.00014 -0.00083 2.86767 R3 2.06896 -0.00005 0.00050 -0.00047 0.00003 2.06898 R4 2.06008 -0.00015 -0.00127 0.00047 -0.00080 2.05928 R5 2.62659 -0.00044 0.00329 -0.00216 0.00116 2.62776 R6 2.65226 -0.00056 -0.01043 0.00413 -0.00630 2.64597 R7 5.48054 -0.00041 0.01410 -0.00769 0.00637 5.48691 R8 2.63677 -0.00126 0.00093 -0.00302 -0.00206 2.63471 R9 3.64342 0.00066 0.00994 -0.00507 0.00495 3.64838 R10 2.62877 0.00025 -0.00613 0.00367 -0.00246 2.62631 R11 2.03865 0.00008 0.00242 -0.00093 0.00149 2.04014 R12 5.36233 -0.00079 0.01707 -0.01218 0.00484 5.36718 R13 2.64135 0.00003 0.00136 -0.00109 0.00027 2.64162 R14 2.57073 -0.00052 0.00350 -0.00329 0.00021 2.57093 R15 2.60449 0.00062 0.00281 -0.00032 0.00249 2.60698 R16 2.04539 -0.00006 0.00059 -0.00045 0.00014 2.04553 R17 2.04817 0.00008 0.00079 -0.00030 0.00048 2.04865 R18 2.68744 -0.00028 0.00104 -0.00144 -0.00040 2.68704 R19 2.05526 -0.00002 0.00014 -0.00015 -0.00002 2.05525 R20 2.06709 0.00003 -0.00030 0.00027 -0.00002 2.06707 R21 2.06730 0.00003 -0.00031 0.00029 -0.00002 2.06727 R22 2.56423 0.00005 0.00024 -0.00004 0.00020 2.56443 R23 2.27075 0.00010 -0.00005 0.00012 0.00007 2.27082 R24 1.83333 -0.00001 -0.00015 0.00008 -0.00007 1.83326 A1 1.99626 -0.00017 0.00071 -0.00150 -0.00079 1.99547 A2 1.92560 0.00013 0.00680 -0.00315 0.00365 1.92926 A3 1.95225 -0.00003 -0.00578 0.00247 -0.00330 1.94895 A4 1.85799 -0.00004 -0.00326 0.00092 -0.00235 1.85565 A5 1.87621 0.00015 0.00029 0.00172 0.00200 1.87821 A6 1.84712 -0.00003 0.00129 -0.00037 0.00093 1.84805 A7 2.17070 -0.00084 -0.02328 0.00726 -0.01605 2.15465 A8 2.08376 0.00079 0.01851 -0.00546 0.01303 2.09680 A9 1.56457 -0.00120 -0.02268 0.00668 -0.01599 1.54858 A10 2.02871 0.00005 0.00476 -0.00173 0.00302 2.03173 A11 2.63485 0.00041 0.00417 -0.00122 0.00294 2.63779 A12 2.14031 0.00068 -0.00623 0.00446 -0.00182 2.13849 A13 2.08364 -0.00045 0.00530 -0.00446 0.00082 2.08446 A14 2.08412 0.00002 -0.01396 0.00622 -0.00780 2.07632 A15 2.11541 0.00043 0.00865 -0.00165 0.00698 2.12239 A16 2.73822 -0.00010 0.00315 -0.00241 0.00073 2.73895 A17 1.42955 -0.00033 -0.01181 0.00406 -0.00772 1.42182 A18 2.08432 0.00025 -0.00369 0.00350 -0.00020 2.08412 A19 2.17043 -0.00029 0.00139 -0.00256 -0.00117 2.16927 A20 2.02843 0.00004 0.00230 -0.00092 0.00137 2.02980 A21 2.08920 -0.00031 0.00207 -0.00192 0.00014 2.08934 A22 2.07631 0.00022 0.00089 0.00032 0.00122 2.07753 A23 2.11768 0.00010 -0.00296 0.00160 -0.00136 2.11632 A24 2.14019 -0.00021 -0.00220 0.00022 -0.00199 2.13820 A25 2.06561 0.00027 -0.00443 0.00404 -0.00039 2.06522 A26 2.07738 -0.00006 0.00663 -0.00426 0.00237 2.07975 A27 2.07233 -0.00117 0.00741 -0.01026 -0.00285 2.06948 A28 1.84699 -0.00010 -0.00002 -0.00083 -0.00085 1.84614 A29 1.94201 -0.00000 0.00047 -0.00033 0.00014 1.94215 A30 1.94244 -0.00000 0.00048 -0.00035 0.00013 1.94256 A31 1.90910 0.00006 -0.00036 0.00082 0.00046 1.90956 A32 1.90888 0.00006 -0.00033 0.00074 0.00041 1.90929 A33 1.91307 -0.00002 -0.00025 -0.00003 -0.00028 1.91279 A34 0.87955 -0.00003 -0.00355 0.00193 -0.00161 0.87794 A35 1.92899 0.00010 0.00090 0.00051 0.00088 1.92987 A36 2.21411 -0.00005 -0.00216 0.00158 -0.00111 2.21301 A37 2.13970 -0.00004 0.00099 -0.00023 0.00024 2.13993 A38 1.86419 -0.00001 -0.00050 0.00032 -0.00019 1.86400 D1 1.79528 -0.00027 -0.03579 -0.02428 -0.06007 1.73521 D2 -1.35161 -0.00011 -0.04266 -0.00667 -0.04932 -1.40093 D3 1.78714 -0.00011 -0.04510 -0.00580 -0.05090 1.73624 D4 -2.39405 -0.00034 -0.03453 -0.02644 -0.06096 -2.45501 D5 0.74225 -0.00019 -0.04139 -0.00883 -0.05022 0.69203 D6 -2.40219 -0.00018 -0.04384 -0.00796 -0.05180 -2.45398 D7 -0.34292 -0.00031 -0.03213 -0.02738 -0.05952 -0.40244 D8 2.79339 -0.00016 -0.03900 -0.00977 -0.04878 2.74460 D9 -0.35105 -0.00015 -0.04145 -0.00891 -0.05036 -0.40141 D10 -3.00419 0.00021 -0.02548 0.03342 0.00793 -2.99625 D11 0.16688 -0.00028 -0.01286 -0.03757 -0.05042 0.11647 D12 1.14778 0.00019 -0.03220 0.03770 0.00550 1.15327 D13 -1.96434 -0.00030 -0.01958 -0.03329 -0.05285 -2.01719 D14 -0.82517 0.00017 -0.03228 0.03691 0.00463 -0.82055 D15 2.34590 -0.00032 -0.01965 -0.03408 -0.05372 2.29217 D16 3.13888 -0.00008 0.00316 -0.00391 -0.00077 3.13810 D17 0.00242 -0.00023 0.00983 -0.02100 -0.01118 -0.00875 D18 -3.13801 -0.00003 0.00177 -0.00595 -0.00422 3.14096 D19 0.00929 -0.00002 -0.00006 -0.00382 -0.00390 0.00539 D20 -0.00129 0.00011 -0.00454 0.01028 0.00573 0.00444 D21 -3.13718 0.00012 -0.00637 0.01241 0.00605 -3.13113 D22 0.00944 -0.00004 0.00682 -0.00775 -0.00092 0.00851 D23 -3.12645 -0.00003 0.00500 -0.00562 -0.00061 -3.12706 D24 3.13602 0.00003 -0.00302 0.00728 0.00423 3.14025 D25 -0.01067 0.00003 -0.00741 0.00883 0.00142 -0.00925 D26 -0.00299 0.00025 -0.01069 0.02218 0.01148 0.00850 D27 -3.13913 0.00002 -0.00047 0.00066 0.00018 -3.13895 D28 0.00228 -0.00012 0.00577 -0.01159 -0.00581 -0.00353 D29 -3.13613 -0.00017 0.00742 -0.01562 -0.00819 3.13886 D30 3.13832 0.00010 -0.00460 0.01035 0.00576 -3.13911 D31 -0.00008 0.00006 -0.00294 0.00632 0.00337 0.00329 D32 -0.01024 0.00003 -0.00660 0.00798 0.00138 -0.00886 D33 3.13454 -0.00001 -0.00495 0.00395 -0.00100 3.13354 D34 0.01212 -0.00004 0.00794 -0.00977 -0.00184 0.01028 D35 -3.13549 -0.00010 0.00622 -0.01183 -0.00559 -3.14108 D36 -0.00120 0.00000 -0.00077 0.00138 0.00062 -0.00058 D37 3.13984 -0.00001 0.00050 -0.00128 -0.00079 3.13906 D38 3.13746 0.00004 -0.00229 0.00509 0.00281 3.14027 D39 -0.00468 0.00003 -0.00103 0.00243 0.00140 -0.00328 D40 -0.01140 0.00002 -0.00077 0.00178 0.00100 -0.01040 D41 3.13328 -0.00003 0.00084 -0.00215 -0.00131 3.13197 D42 0.00073 0.00000 0.00021 -0.00087 -0.00066 0.00007 D43 3.13658 -0.00001 0.00200 -0.00298 -0.00099 3.13558 D44 -3.14031 0.00002 -0.00109 0.00186 0.00078 -3.13953 D45 -0.00446 0.00001 0.00070 -0.00026 0.00045 -0.00401 D46 -3.13589 -0.00000 -0.00067 0.00038 -0.00029 -3.13618 D47 -1.06386 0.00002 -0.00087 0.00069 -0.00018 -1.06404 D48 1.07531 -0.00001 -0.00052 0.00017 -0.00035 1.07496 D49 -3.11438 -0.00028 0.00195 -0.03405 -0.03211 3.13669 D50 -0.00078 0.00019 -0.01008 0.03340 0.02333 0.02255 Item Value Threshold Converged? Maximum Force 0.001263 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.186791 0.001800 NO RMS Displacement 0.040823 0.001200 NO Predicted change in Energy=-1.185716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082565 0.020267 0.005296 2 6 0 -0.035526 0.018383 1.508827 3 6 0 1.147575 -0.016672 2.238671 4 6 0 1.168789 -0.013657 3.632736 5 6 0 -0.030798 0.015397 4.333909 6 6 0 -1.237485 0.045390 3.628862 7 6 0 -1.223513 0.046491 2.249377 8 1 0 -2.164655 0.064181 1.711591 9 1 0 -2.168236 0.065529 4.181123 10 8 0 -0.125438 0.017888 5.691090 11 6 0 1.072230 -0.023888 6.456400 12 1 0 0.758098 -0.019304 7.497627 13 1 0 1.641926 -0.935154 6.252593 14 1 0 1.698718 0.851611 6.262112 15 1 0 2.120811 -0.039577 4.141175 16 35 0 2.862697 -0.063848 1.353520 17 6 0 -0.368345 -1.335769 -0.613019 18 8 0 -0.213775 -1.287651 -1.960366 19 1 0 -0.403971 -2.177629 -2.296372 20 8 0 -0.662149 -2.344916 -0.030524 21 1 0 -0.867692 0.693683 -0.353597 22 1 0 0.847484 0.389866 -0.425867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504268 0.000000 3 C 2.550014 1.390549 0.000000 4 C 3.837363 2.441800 1.394230 0.000000 5 C 4.328925 2.825087 2.404083 1.389783 0.000000 6 C 3.803248 2.437207 2.761339 2.407001 1.397885 7 C 2.517607 1.400185 2.371953 2.764129 2.401835 8 H 2.692298 2.139253 3.354880 3.848208 3.381165 9 H 4.667934 3.419333 3.843759 3.382711 2.143478 10 O 5.685956 4.183229 3.679804 2.431633 1.360479 11 C 6.553796 5.070245 4.218409 2.825333 2.392317 12 H 7.539450 6.041273 5.273360 3.886655 3.260778 13 H 6.550986 5.121170 4.147236 2.817209 2.717149 14 H 6.558342 5.127922 4.152801 2.818356 2.721846 15 H 4.686571 3.403293 2.137110 1.079597 2.160924 16 Br 3.240271 2.903546 1.930638 2.840188 4.154674 17 C 1.517504 2.539041 3.488576 4.705018 5.139230 18 O 2.364676 3.711173 4.593536 5.900621 6.430343 19 H 3.198707 4.408828 5.257722 6.504665 6.993515 20 O 2.435424 2.889194 3.720896 4.712385 5.001795 21 H 1.094859 2.148757 3.359428 4.531935 4.809696 22 H 1.089723 2.158876 2.712026 4.091250 4.854593 6 7 8 9 10 6 C 0.000000 7 C 1.379556 0.000000 8 H 2.129771 1.084101 0.000000 9 H 1.082449 2.150467 2.469535 0.000000 10 O 2.343116 3.612752 4.471796 2.540727 0.000000 11 C 3.651651 4.793165 5.744423 3.960492 1.421918 12 H 4.353606 5.610280 6.482875 4.423780 2.011367 13 H 4.017018 5.019971 6.009112 4.450807 2.084982 14 H 4.025579 5.028886 6.021041 4.461140 2.085355 15 H 3.398211 3.843282 4.927359 4.290521 2.729684 16 Br 4.690480 4.184716 5.041714 5.772553 5.267840 17 C 4.544948 3.291696 3.254290 5.309148 6.452378 18 O 5.836475 4.530059 4.372259 6.585507 7.762539 19 H 6.383177 5.126615 4.918281 7.078300 8.288391 20 O 4.408591 3.351403 3.331101 5.080995 6.213515 21 H 4.051791 2.705724 2.518609 4.759169 6.127470 22 H 4.572372 3.400568 3.707800 5.515806 6.205006 11 12 13 14 15 11 C 0.000000 12 H 1.087591 0.000000 13 H 1.093845 1.780462 0.000000 14 H 1.093953 1.780381 1.787693 0.000000 15 H 2.541660 3.622591 2.342962 2.338964 0.000000 16 Br 5.408027 6.494719 5.123511 5.127103 2.884788 17 C 7.333006 8.293645 7.165075 7.504985 5.520722 18 O 8.607721 9.592022 8.427370 8.708801 6.651074 19 H 9.133936 10.096098 8.877738 9.319079 7.237942 20 O 7.104606 8.006162 6.839133 7.442361 5.519287 21 H 7.117181 8.049427 7.252106 7.097817 5.447183 22 H 6.898355 7.934555 6.854826 6.757726 4.760636 16 17 18 19 20 16 Br 0.000000 17 C 3.990575 0.000000 18 O 4.684466 1.357037 0.000000 19 H 5.334876 1.882465 0.970121 0.000000 20 O 4.420791 1.201666 2.245694 2.286637 0.000000 21 H 4.171799 2.106020 2.633438 3.497691 3.062631 22 H 2.726382 2.119217 2.508988 3.414229 3.148701 21 22 21 H 0.000000 22 H 1.743375 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 -1.928593 0.689980 -0.824487 2 6 0 -0.449255 0.729847 -0.554683 3 6 0 0.295793 -0.389620 -0.200674 4 6 0 1.667644 -0.331309 0.041195 5 6 0 2.328080 0.887165 -0.061960 6 6 0 1.605828 2.032098 -0.410620 7 6 0 0.250057 1.939282 -0.648204 8 1 0 -0.302376 2.833842 -0.912503 9 1 0 2.125912 2.978349 -0.486899 10 8 0 3.660266 1.057693 0.155073 11 6 0 4.439392 -0.073064 0.524133 12 1 0 5.455035 0.295516 0.648517 13 1 0 4.091167 -0.504362 1.467117 14 1 0 4.423873 -0.838509 -0.257267 15 1 0 2.190052 -1.236993 0.310188 16 35 0 -0.534095 -2.124159 -0.027397 17 6 0 -2.788867 1.147945 0.338705 18 8 0 -4.100562 0.910989 0.084030 19 1 0 -4.596612 1.218146 0.859093 20 8 0 -2.406221 1.628371 1.371552 21 1 0 -2.182612 1.338644 -1.669133 22 1 0 -2.259451 -0.309444 -1.105876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7796163 0.3958234 0.2809915 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1071.7011395019 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. NBasis= 431 RedAO= T EigKep= 1.83D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 7.71D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262036/Gau-389872.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999940 -0.007142 0.000300 0.008265 Ang= -1.25 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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) = -3148.37684996 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002997389 0.000626337 0.000063905 2 6 0.002983700 -0.000346858 -0.001599197 3 6 -0.001529899 0.000567492 0.001411965 4 6 0.003604670 -0.000488222 -0.002068279 5 6 -0.001342046 -0.000081801 0.000430874 6 6 -0.000396448 0.000001466 0.000519393 7 6 -0.000548384 0.000239021 -0.000201087 8 1 -0.000197612 0.000081095 0.000366076 9 1 0.000154231 0.000003423 0.000002717 10 8 -0.000316070 0.000078434 -0.000271983 11 6 -0.000038612 0.000007426 -0.000047348 12 1 0.000048552 -0.000001832 0.000012160 13 1 0.000003879 -0.000023085 -0.000009858 14 1 0.000010393 0.000021019 -0.000003861 15 1 -0.000632084 0.000113428 0.000276845 16 35 -0.001116483 -0.000281340 0.000778084 17 6 0.006776384 -0.001723527 0.000779787 18 8 -0.001930461 0.000433136 -0.000220624 19 1 -0.000030894 -0.000008118 -0.000010815 20 8 -0.002308815 0.000485271 -0.000263514 21 1 0.000002985 0.000375183 0.000408523 22 1 -0.000199598 -0.000077946 -0.000353764 ------------------------------------------------------------------- Cartesian Forces: Max 0.006776384 RMS 0.001281176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001600589 RMS 0.000474324 Search for a local minimum. Step number 8 out of a maximum of 122 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= 1.05D-05 DEPred=-1.19D-04 R=-8.84D-02 Trust test=-8.84D-02 RLast= 1.94D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00190 0.00554 0.01236 0.01359 0.01431 Eigenvalues --- 0.01765 0.01865 0.02013 0.02153 0.02162 Eigenvalues --- 0.02172 0.02195 0.02228 0.02236 0.03182 Eigenvalues --- 0.04029 0.05368 0.09259 0.09961 0.10072 Eigenvalues --- 0.10680 0.12222 0.13577 0.15409 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16017 0.16246 Eigenvalues --- 0.20264 0.22152 0.22936 0.24074 0.24998 Eigenvalues --- 0.25001 0.25054 0.27018 0.28617 0.30628 Eigenvalues --- 0.32155 0.34134 0.34309 0.34321 0.34642 Eigenvalues --- 0.35055 0.35528 0.35666 0.35935 0.42029 Eigenvalues --- 0.42600 0.44900 0.45625 0.47277 0.48298 Eigenvalues --- 0.53096 0.53146 0.53354 0.66932 1.03996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-3.61376364D-04. EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.53309 0.20811 0.25880 Iteration 1 RMS(Cart)= 0.03897608 RMS(Int)= 0.00097542 Iteration 2 RMS(Cart)= 0.00174741 RMS(Int)= 0.00012398 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00012396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84265 -0.00038 -0.00178 0.00275 0.00097 2.84362 R2 2.86767 0.00014 0.00060 -0.00114 -0.00054 2.86712 R3 2.06898 0.00009 -0.00012 0.00036 0.00024 2.06922 R4 2.05928 -0.00006 0.00065 -0.00116 -0.00050 2.05877 R5 2.62776 -0.00019 -0.00127 0.00387 0.00261 2.63036 R6 2.64597 0.00106 0.00523 -0.01296 -0.00773 2.63824 R7 5.48691 -0.00063 -0.00607 0.01812 0.01206 5.49897 R8 2.63471 -0.00066 0.00076 -0.00235 -0.00160 2.63312 R9 3.64838 0.00019 -0.00449 0.01277 0.00828 3.65666 R10 2.62631 0.00160 0.00249 -0.00549 -0.00300 2.62331 R11 2.04014 -0.00043 -0.00123 0.00287 0.00165 2.04179 R12 5.36718 -0.00089 -0.00600 0.01772 0.01172 5.37889 R13 2.64162 -0.00025 -0.00042 -0.00110 -0.00152 2.64010 R14 2.57093 -0.00030 -0.00086 0.00097 0.00010 2.57104 R15 2.60698 0.00014 -0.00178 0.00365 0.00187 2.60885 R16 2.04553 -0.00013 -0.00020 0.00046 0.00026 2.04579 R17 2.04865 -0.00001 -0.00040 0.00069 0.00029 2.04894 R18 2.68704 -0.00001 -0.00004 -0.00033 -0.00037 2.68666 R19 2.05525 -0.00000 -0.00002 -0.00001 -0.00003 2.05522 R20 2.06707 0.00002 0.00008 -0.00011 -0.00003 2.06704 R21 2.06727 0.00002 0.00008 -0.00011 -0.00003 2.06724 R22 2.56443 0.00002 -0.00015 0.00038 0.00024 2.56467 R23 2.27082 0.00003 -0.00002 0.00005 0.00003 2.27085 R24 1.83326 0.00002 0.00006 -0.00011 -0.00005 1.83322 A1 1.99547 -0.00039 0.00021 -0.00185 -0.00165 1.99383 A2 1.92926 -0.00050 -0.00320 0.00611 0.00292 1.93217 A3 1.94895 0.00062 0.00281 -0.00688 -0.00407 1.94488 A4 1.85565 0.00083 0.00181 -0.00044 0.00137 1.85702 A5 1.87821 -0.00043 -0.00100 0.00138 0.00038 1.87859 A6 1.84805 -0.00010 -0.00072 0.00219 0.00148 1.84953 A7 2.15465 0.00121 0.01260 -0.03346 -0.02086 2.13379 A8 2.09680 -0.00087 -0.01014 0.02642 0.01627 2.11307 A9 1.54858 0.00092 0.01244 -0.03267 -0.02023 1.52835 A10 2.03173 -0.00034 -0.00245 0.00699 0.00453 2.03627 A11 2.63779 -0.00005 -0.00229 0.00621 0.00392 2.64171 A12 2.13849 0.00076 0.00221 -0.00730 -0.00508 2.13341 A13 2.08446 -0.00060 -0.00155 0.00416 0.00262 2.08708 A14 2.07632 0.00067 0.00671 -0.01766 -0.01096 2.06536 A15 2.12239 -0.00007 -0.00516 0.01346 0.00830 2.13070 A16 2.73895 -0.00030 -0.00103 0.00239 0.00136 2.74030 A17 1.42182 0.00037 0.00619 -0.01588 -0.00969 1.41214 A18 2.08412 0.00026 0.00090 -0.00118 -0.00028 2.08384 A19 2.16927 0.00014 0.00024 -0.00150 -0.00126 2.16801 A20 2.02980 -0.00040 -0.00115 0.00268 0.00154 2.03134 A21 2.08934 -0.00014 -0.00052 0.00053 0.00001 2.08935 A22 2.07753 -0.00001 -0.00076 0.00207 0.00131 2.07884 A23 2.11632 0.00015 0.00128 -0.00260 -0.00132 2.11500 A24 2.13820 0.00006 0.00141 -0.00326 -0.00185 2.13635 A25 2.06522 0.00040 0.00115 -0.00153 -0.00038 2.06484 A26 2.07975 -0.00046 -0.00256 0.00480 0.00223 2.08198 A27 2.06948 -0.00026 -0.00029 -0.00307 -0.00337 2.06612 A28 1.84614 0.00008 0.00040 -0.00131 -0.00091 1.84523 A29 1.94215 -0.00003 -0.00017 0.00021 0.00004 1.94219 A30 1.94256 -0.00001 -0.00016 0.00024 0.00008 1.94264 A31 1.90956 -0.00002 -0.00013 0.00067 0.00054 1.91010 A32 1.90929 -0.00002 -0.00012 0.00062 0.00050 1.90979 A33 1.91279 0.00000 0.00018 -0.00042 -0.00024 1.91256 A34 0.87794 0.00017 0.00153 -0.00471 -0.00318 0.87476 A35 1.92987 0.00007 -0.00061 0.00229 0.00093 1.93080 A36 2.21301 0.00010 0.00099 -0.00166 -0.00143 2.21158 A37 2.13993 -0.00011 -0.00033 0.00080 -0.00029 2.13965 A38 1.86400 0.00000 0.00020 -0.00021 -0.00001 1.86399 D1 1.73521 -0.00040 0.03589 -0.11676 -0.08085 1.65436 D2 -1.40093 -0.00050 0.03238 -0.10623 -0.07385 -1.47478 D3 1.73624 -0.00054 0.03366 -0.11050 -0.07685 1.65939 D4 -2.45501 0.00003 0.03603 -0.11411 -0.07807 -2.53308 D5 0.69203 -0.00007 0.03253 -0.10358 -0.07106 0.62097 D6 -2.45398 -0.00011 0.03380 -0.10785 -0.07407 -2.52805 D7 -0.40244 -0.00002 0.03484 -0.11178 -0.07693 -0.47936 D8 2.74460 -0.00012 0.03133 -0.10124 -0.06992 2.67469 D9 -0.40141 -0.00016 0.03260 -0.10552 -0.07292 -0.47433 D10 -2.99625 -0.00143 0.00188 -0.07366 -0.07176 -3.06801 D11 0.11647 0.00093 0.02636 -0.01819 0.00815 0.12461 D12 1.15327 -0.00115 0.00450 -0.07991 -0.07539 1.07788 D13 -2.01719 0.00121 0.02897 -0.02444 0.00451 -2.01268 D14 -0.82055 -0.00123 0.00492 -0.08284 -0.07790 -0.89845 D15 2.29217 0.00113 0.02939 -0.02737 0.00201 2.29418 D16 3.13810 0.00012 -0.00033 0.00179 0.00143 3.13953 D17 -0.00875 0.00022 0.00306 -0.00832 -0.00525 -0.01400 D18 3.14096 -0.00000 0.00158 -0.00545 -0.00390 3.13706 D19 0.00539 -0.00003 0.00183 -0.00632 -0.00451 0.00088 D20 0.00444 -0.00010 -0.00168 0.00449 0.00281 0.00725 D21 -3.13113 -0.00013 -0.00143 0.00362 0.00220 -3.12893 D22 0.00851 0.00007 -0.00106 0.00349 0.00243 0.01094 D23 -3.12706 0.00004 -0.00081 0.00263 0.00182 -3.12524 D24 3.14025 -0.00001 -0.00131 0.00424 0.00294 -3.13999 D25 -0.00925 -0.00007 0.00096 -0.00338 -0.00242 -0.01167 D26 0.00850 -0.00023 -0.00302 0.00823 0.00520 0.01370 D27 -3.13895 -0.00004 0.00002 -0.00001 0.00002 -3.13894 D28 -0.00353 0.00012 0.00145 -0.00394 -0.00250 -0.00603 D29 3.13886 0.00016 0.00220 -0.00574 -0.00354 3.13532 D30 -3.13911 -0.00008 -0.00168 0.00463 0.00296 -3.13615 D31 0.00329 -0.00004 -0.00093 0.00284 0.00191 0.00520 D32 -0.00886 -0.00007 0.00080 -0.00307 -0.00226 -0.01112 D33 3.13354 -0.00003 0.00155 -0.00486 -0.00330 3.13023 D34 0.01028 0.00007 -0.00088 0.00338 0.00250 0.01278 D35 -3.14108 0.00009 0.00125 -0.00319 -0.00194 3.14016 D36 -0.00058 0.00000 -0.00012 0.00024 0.00012 -0.00046 D37 3.13906 0.00002 0.00026 -0.00059 -0.00033 3.13872 D38 3.14027 -0.00004 -0.00081 0.00189 0.00108 3.14135 D39 -0.00328 -0.00002 -0.00043 0.00106 0.00063 -0.00265 D40 -0.01040 -0.00002 -0.00030 0.00076 0.00047 -0.00994 D41 3.13197 0.00002 0.00043 -0.00098 -0.00055 3.13142 D42 0.00007 -0.00001 0.00026 -0.00058 -0.00032 -0.00026 D43 3.13558 0.00002 0.00003 0.00027 0.00029 3.13587 D44 -3.13953 -0.00002 -0.00012 0.00026 0.00014 -3.13939 D45 -0.00401 0.00001 -0.00036 0.00112 0.00075 -0.00326 D46 -3.13618 0.00000 0.00028 -0.00065 -0.00037 -3.13655 D47 -1.06404 0.00001 0.00027 -0.00052 -0.00024 -1.06429 D48 1.07496 -0.00001 0.00028 -0.00074 -0.00047 1.07449 D49 3.13669 0.00115 0.01457 0.01863 0.03323 -3.11326 D50 0.02255 -0.00110 -0.00868 -0.03406 -0.04277 -0.02023 Item Value Threshold Converged? Maximum Force 0.001601 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.229861 0.001800 NO RMS Displacement 0.039014 0.001200 NO Predicted change in Energy=-1.867840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094586 0.022660 0.010447 2 6 0 -0.064907 0.027083 1.514928 3 6 0 1.125080 -0.030968 2.234667 4 6 0 1.152165 -0.024419 3.627774 5 6 0 -0.040653 0.025381 4.336149 6 6 0 -1.250472 0.075528 3.639255 7 6 0 -1.245377 0.075511 2.258720 8 1 0 -2.188462 0.109186 1.724806 9 1 0 -2.178032 0.111541 4.196330 10 8 0 -0.124463 0.028947 5.694094 11 6 0 1.080720 -0.033733 6.445690 12 1 0 0.777574 -0.023942 7.490117 13 1 0 1.632309 -0.954580 6.235324 14 1 0 1.720112 0.830755 6.244364 15 1 0 2.111789 -0.069194 4.122270 16 35 0 2.836310 -0.107439 1.334590 17 6 0 -0.292624 -1.350093 -0.604591 18 8 0 -0.215477 -1.283300 -1.957912 19 1 0 -0.374793 -2.179859 -2.292407 20 8 0 -0.540512 -2.370273 -0.019934 21 1 0 -0.911444 0.649276 -0.362502 22 1 0 0.819925 0.442554 -0.407013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504780 0.000000 3 C 2.537245 1.391928 0.000000 4 C 3.826441 2.438859 1.393385 0.000000 5 C 4.326039 2.821326 2.403816 1.388197 0.000000 6 C 3.808820 2.433244 2.761785 2.404743 1.397082 7 C 2.526230 1.396094 2.372968 2.762698 2.401996 8 H 2.707550 2.135480 3.355467 3.846937 3.382191 9 H 4.676564 3.415017 3.844343 3.381117 2.143679 10 O 5.683728 4.179591 3.678665 2.429466 1.360533 11 C 6.541932 5.062467 4.211257 2.818837 2.389799 12 H 7.530491 6.034506 5.266931 3.880466 3.258749 13 H 6.533472 5.111393 4.137100 2.809814 2.714036 14 H 6.542771 5.118568 4.144188 2.810770 2.718493 15 H 4.667292 3.397868 2.130282 1.080467 2.165109 16 Br 3.218763 2.909928 1.935019 2.846388 4.159798 17 C 1.517216 2.537879 3.436766 4.664518 5.134815 18 O 2.365288 3.714888 4.576368 5.886859 6.431050 19 H 3.198866 4.411624 5.230846 6.482751 6.993746 20 O 2.434318 2.886056 3.650996 4.655529 4.996446 21 H 1.094986 2.151393 3.369785 4.542538 4.819216 22 H 1.089456 2.156247 2.701077 4.075286 4.838617 6 7 8 9 10 6 C 0.000000 7 C 1.380545 0.000000 8 H 2.132152 1.084255 0.000000 9 H 1.082587 2.150692 2.471547 0.000000 10 O 2.343594 3.613919 4.474570 2.543081 0.000000 11 C 3.649997 4.790969 5.744104 3.962347 1.421722 12 H 4.353390 5.609789 6.484898 4.427526 2.010514 13 H 4.013867 5.015530 6.006219 4.451158 2.084827 14 H 4.022603 5.024925 6.018639 4.461752 2.085221 15 H 3.399860 3.842437 4.926643 4.294265 2.735157 16 Br 4.695397 4.188992 5.044555 5.777641 5.271627 17 C 4.578219 3.337459 3.339129 5.360967 6.450074 18 O 5.852000 4.548301 4.403873 6.608471 7.764243 19 H 6.406106 5.153384 4.966601 7.113781 8.290095 20 O 4.458211 3.416278 3.450735 5.159239 6.211237 21 H 4.056869 2.703982 2.505858 4.761969 6.138933 22 H 4.559993 3.392097 3.702185 5.503461 6.187604 11 12 13 14 15 11 C 0.000000 12 H 1.087576 0.000000 13 H 1.093829 1.780777 0.000000 14 H 1.093935 1.780670 1.787515 0.000000 15 H 2.542173 3.622786 2.340685 2.338077 0.000000 16 Br 5.404708 6.491215 5.117075 5.121716 2.880547 17 C 7.302420 8.272139 7.116616 7.464273 5.455741 18 O 8.594304 9.583182 8.405443 8.688674 6.622600 19 H 9.114753 10.083338 8.846014 9.291333 7.196254 20 O 7.063434 7.977686 6.771528 7.389074 5.430241 21 H 7.126479 8.060374 7.250816 7.113979 5.456126 22 H 6.874184 7.911010 6.836124 6.723232 4.737637 16 17 18 19 20 16 Br 0.000000 17 C 3.885208 0.000000 18 O 4.640757 1.357163 0.000000 19 H 5.268892 1.882548 0.970096 0.000000 20 O 4.284633 1.201682 2.245644 2.286450 0.000000 21 H 4.183109 2.106898 2.600875 3.466487 3.061473 22 H 2.720568 2.119053 2.540850 3.443706 3.148431 21 22 21 H 0.000000 22 H 1.744234 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 -1.904592 0.742688 -0.830100 2 6 0 -0.423993 0.771989 -0.563023 3 6 0 0.289549 -0.369136 -0.207839 4 6 0 1.660981 -0.341952 0.037022 5 6 0 2.350201 0.859394 -0.056972 6 6 0 1.657418 2.022141 -0.403252 7 6 0 0.299974 1.962701 -0.647619 8 1 0 -0.231874 2.870212 -0.910623 9 1 0 2.199001 2.956953 -0.472596 10 8 0 3.684995 0.995341 0.168625 11 6 0 4.429232 -0.158923 0.536154 12 1 0 5.453855 0.180849 0.668530 13 1 0 4.062948 -0.585254 1.474525 14 1 0 4.396816 -0.919520 -0.249426 15 1 0 2.152282 -1.265841 0.306208 16 35 0 -0.585896 -2.087325 -0.047475 17 6 0 -2.761042 1.104906 0.368746 18 8 0 -4.078622 0.965971 0.074513 19 1 0 -4.572318 1.234848 0.865117 20 8 0 -2.374551 1.514802 1.430183 21 1 0 -2.168895 1.449356 -1.623673 22 1 0 -2.226389 -0.236974 -1.181702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7963634 0.3946442 0.2836139 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1073.9049933428 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. NBasis= 431 RedAO= T EigKep= 1.87D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 7.76D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262036/Gau-389872.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999938 -0.008409 0.000311 0.007339 Ang= -1.28 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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) = -3148.37681203 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002285894 0.000169819 0.000663760 2 6 0.008690524 -0.001155426 -0.004655858 3 6 -0.002516258 0.001355765 0.002213358 4 6 0.007324812 -0.001172436 -0.003489366 5 6 -0.002411145 -0.000049835 0.001208277 6 6 -0.000991581 0.000042786 0.000274583 7 6 -0.002196378 0.000428641 0.000229995 8 1 -0.000277932 0.000110940 0.000560182 9 1 0.000309988 0.000005231 0.000051544 10 8 -0.000219443 0.000152309 -0.000441739 11 6 -0.000130231 0.000010339 0.000375799 12 1 0.000176771 -0.000011160 0.000071187 13 1 -0.000013031 -0.000030132 0.000037125 14 1 -0.000006083 0.000030599 0.000043471 15 1 -0.001610879 0.000267419 0.001123110 16 35 -0.002667471 -0.000296062 0.001956609 17 6 -0.004370564 0.000523177 -0.000107274 18 8 0.001447810 -0.000147945 0.000065337 19 1 0.000022160 -0.000011617 0.000031041 20 8 0.001732233 -0.000386763 0.000020667 21 1 0.000037286 -0.000429107 0.000308146 22 1 -0.000044694 0.000593455 -0.000539954 ------------------------------------------------------------------- Cartesian Forces: Max 0.008690524 RMS 0.001904606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004089667 RMS 0.000871313 Search for a local minimum. Step number 9 out of a maximum of 122 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 6 7 8 9 DE= 3.79D-05 DEPred=-1.87D-04 R=-2.03D-01 Trust test=-2.03D-01 RLast= 2.70D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00178 0.00552 0.01271 0.01382 0.01431 Eigenvalues --- 0.01788 0.01863 0.02152 0.02162 0.02172 Eigenvalues --- 0.02193 0.02227 0.02234 0.02326 0.03872 Eigenvalues --- 0.04912 0.05373 0.09765 0.10072 0.10301 Eigenvalues --- 0.10684 0.12233 0.13559 0.15842 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16036 0.16457 Eigenvalues --- 0.21894 0.22787 0.23653 0.24788 0.24983 Eigenvalues --- 0.25004 0.25914 0.26815 0.30231 0.30635 Eigenvalues --- 0.32065 0.34163 0.34308 0.34321 0.34671 Eigenvalues --- 0.35055 0.35521 0.35670 0.36129 0.41992 Eigenvalues --- 0.42615 0.44843 0.45504 0.47306 0.51806 Eigenvalues --- 0.53099 0.53117 0.53350 0.66938 1.03996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-3.98561082D-04. EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.39090 0.31657 0.29254 0.00000 Iteration 1 RMS(Cart)= 0.03484237 RMS(Int)= 0.00057976 Iteration 2 RMS(Cart)= 0.00095365 RMS(Int)= 0.00003005 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00003005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84362 -0.00037 -0.00113 0.00000 -0.00113 2.84250 R2 2.86712 0.00017 0.00057 0.00000 0.00057 2.86770 R3 2.06922 -0.00038 -0.00015 0.00000 -0.00015 2.06907 R4 2.05877 0.00040 0.00054 0.00000 0.00054 2.05932 R5 2.63036 0.00016 -0.00193 0.00000 -0.00193 2.62843 R6 2.63824 0.00298 0.00655 0.00000 0.00655 2.64479 R7 5.49897 -0.00127 -0.00921 0.00000 -0.00920 5.48976 R8 2.63312 -0.00006 0.00157 0.00000 0.00157 2.63469 R9 3.65666 -0.00024 -0.00649 0.00000 -0.00650 3.65015 R10 2.62331 0.00320 0.00254 0.00000 0.00254 2.62586 R11 2.04179 -0.00093 -0.00144 0.00000 -0.00144 2.04035 R12 5.37889 -0.00144 -0.00855 0.00000 -0.00855 5.37035 R13 2.64010 0.00020 0.00085 0.00000 0.00085 2.64095 R14 2.57104 0.00010 -0.00012 0.00000 -0.00012 2.57091 R15 2.60885 0.00022 -0.00187 0.00000 -0.00187 2.60699 R16 2.04579 -0.00024 -0.00020 0.00000 -0.00020 2.04559 R17 2.04894 -0.00003 -0.00032 0.00000 -0.00032 2.04863 R18 2.68666 0.00030 0.00034 0.00000 0.00034 2.68701 R19 2.05522 0.00002 0.00002 0.00000 0.00002 2.05524 R20 2.06704 0.00001 0.00003 0.00000 0.00003 2.06706 R21 2.06724 0.00001 0.00003 0.00000 0.00003 2.06727 R22 2.56467 -0.00002 -0.00020 0.00000 -0.00020 2.56446 R23 2.27085 -0.00002 -0.00004 0.00000 -0.00004 2.27081 R24 1.83322 -0.00000 0.00005 0.00000 0.00005 1.83326 A1 1.99383 -0.00011 0.00123 0.00000 0.00123 1.99506 A2 1.93217 -0.00021 -0.00284 0.00000 -0.00285 1.92933 A3 1.94488 0.00039 0.00345 0.00000 0.00345 1.94832 A4 1.85702 0.00013 -0.00015 0.00000 -0.00015 1.85687 A5 1.87859 -0.00010 -0.00082 0.00000 -0.00081 1.87777 A6 1.84953 -0.00012 -0.00117 0.00000 -0.00117 1.84836 A7 2.13379 0.00409 0.01740 0.00000 0.01741 2.15120 A8 2.11307 -0.00307 -0.01372 0.00000 -0.01372 2.09935 A9 1.52835 0.00364 0.01700 0.00000 0.01700 1.54535 A10 2.03627 -0.00101 -0.00365 0.00000 -0.00364 2.03263 A11 2.64171 -0.00057 -0.00325 0.00000 -0.00325 2.63846 A12 2.13341 0.00153 0.00363 0.00000 0.00363 2.13704 A13 2.08708 -0.00106 -0.00183 0.00000 -0.00183 2.08525 A14 2.06536 0.00169 0.00896 0.00000 0.00897 2.07433 A15 2.13070 -0.00062 -0.00710 0.00000 -0.00709 2.12360 A16 2.74030 -0.00063 -0.00104 0.00000 -0.00104 2.73927 A17 1.41214 0.00125 0.00816 0.00000 0.00815 1.42029 A18 2.08384 0.00022 0.00023 0.00000 0.00023 2.08407 A19 2.16801 0.00057 0.00111 0.00000 0.00111 2.16912 A20 2.03134 -0.00078 -0.00134 0.00000 -0.00134 2.03000 A21 2.08935 0.00011 -0.00004 0.00000 -0.00004 2.08930 A22 2.07884 -0.00026 -0.00115 0.00000 -0.00116 2.07768 A23 2.11500 0.00015 0.00120 0.00000 0.00120 2.11620 A24 2.13635 0.00023 0.00171 0.00000 0.00171 2.13806 A25 2.06484 0.00053 0.00035 0.00000 0.00035 2.06519 A26 2.08198 -0.00075 -0.00205 0.00000 -0.00205 2.07993 A27 2.06612 0.00086 0.00289 0.00000 0.00289 2.06900 A28 1.84523 0.00027 0.00080 0.00000 0.00080 1.84603 A29 1.94219 -0.00003 -0.00007 0.00000 -0.00007 1.94212 A30 1.94264 -0.00002 -0.00008 0.00000 -0.00008 1.94256 A31 1.91010 -0.00012 -0.00046 0.00000 -0.00046 1.90964 A32 1.90979 -0.00012 -0.00043 0.00000 -0.00043 1.90937 A33 1.91256 0.00001 0.00023 0.00000 0.00023 1.91278 A34 0.87476 0.00065 0.00241 0.00000 0.00240 0.87716 A35 1.93080 -0.00020 -0.00082 0.00000 -0.00065 1.93015 A36 2.21158 0.00029 0.00119 0.00000 0.00136 2.21295 A37 2.13965 -0.00001 0.00011 0.00000 0.00028 2.13992 A38 1.86399 -0.00006 0.00006 0.00000 0.00006 1.86405 D1 1.65436 -0.00001 0.06682 0.00000 0.06680 1.72115 D2 -1.47478 -0.00024 0.05941 0.00000 0.05941 -1.41536 D3 1.65939 -0.00027 0.06170 0.00000 0.06172 1.72111 D4 -2.53308 -0.00007 0.06538 0.00000 0.06536 -2.46772 D5 0.62097 -0.00030 0.05797 0.00000 0.05798 0.67895 D6 -2.52805 -0.00033 0.06027 0.00000 0.06028 -2.46776 D7 -0.47936 -0.00010 0.06427 0.00000 0.06425 -0.41512 D8 2.67469 -0.00033 0.05686 0.00000 0.05686 2.73155 D9 -0.47433 -0.00036 0.05915 0.00000 0.05917 -0.41516 D10 -3.06801 0.00072 0.04139 0.00000 0.04138 -3.02663 D11 0.12461 -0.00102 0.00978 0.00000 0.00979 0.13440 D12 1.07788 0.00097 0.04432 0.00000 0.04431 1.12219 D13 -2.01268 -0.00077 0.01271 0.00000 0.01271 -1.99997 D14 -0.89845 0.00108 0.04610 0.00000 0.04609 -0.85235 D15 2.29418 -0.00066 0.01449 0.00000 0.01450 2.30867 D16 3.13953 0.00021 -0.00064 0.00000 -0.00059 3.13894 D17 -0.01400 0.00042 0.00647 0.00000 0.00646 -0.00754 D18 3.13706 0.00006 0.00361 0.00000 0.00366 3.14071 D19 0.00088 0.00002 0.00389 0.00000 0.00393 0.00480 D20 0.00725 -0.00020 -0.00339 0.00000 -0.00339 0.00386 D21 -3.12893 -0.00024 -0.00311 0.00000 -0.00312 -3.13205 D22 0.01094 0.00010 -0.00121 0.00000 -0.00121 0.00973 D23 -3.12524 0.00007 -0.00093 0.00000 -0.00094 -3.12617 D24 -3.13999 -0.00004 -0.00303 0.00000 -0.00305 3.14014 D25 -0.01167 -0.00010 0.00106 0.00000 0.00105 -0.01062 D26 0.01370 -0.00044 -0.00653 0.00000 -0.00651 0.00719 D27 -3.13894 -0.00008 -0.00006 0.00000 -0.00008 -3.13902 D28 -0.00603 0.00022 0.00322 0.00000 0.00323 -0.00280 D29 3.13532 0.00029 0.00456 0.00000 0.00456 3.13988 D30 -3.13615 -0.00017 -0.00348 0.00000 -0.00349 -3.13965 D31 0.00520 -0.00009 -0.00215 0.00000 -0.00216 0.00304 D32 -0.01112 -0.00010 0.00097 0.00000 0.00097 -0.01015 D33 3.13023 -0.00002 0.00231 0.00000 0.00230 3.13254 D34 0.01278 0.00011 -0.00098 0.00000 -0.00097 0.01181 D35 3.14016 0.00016 0.00282 0.00000 0.00282 -3.14020 D36 -0.00046 0.00001 -0.00026 0.00000 -0.00026 -0.00072 D37 3.13872 0.00003 0.00043 0.00000 0.00044 3.13916 D38 3.14135 -0.00006 -0.00148 0.00000 -0.00149 3.13986 D39 -0.00265 -0.00004 -0.00079 0.00000 -0.00079 -0.00344 D40 -0.00994 -0.00004 -0.00058 0.00000 -0.00058 -0.01051 D41 3.13142 0.00004 0.00072 0.00000 0.00072 3.13214 D42 -0.00026 -0.00002 0.00039 0.00000 0.00040 0.00014 D43 3.13587 0.00002 0.00012 0.00000 0.00013 3.13600 D44 -3.13939 -0.00004 -0.00031 0.00000 -0.00031 -3.13970 D45 -0.00326 0.00000 -0.00059 0.00000 -0.00058 -0.00384 D46 -3.13655 0.00001 0.00031 0.00000 0.00031 -3.13624 D47 -1.06429 0.00001 0.00020 0.00000 0.00020 -1.06409 D48 1.07449 -0.00001 0.00039 0.00000 0.00039 1.07488 D49 -3.11326 -0.00086 -0.01085 0.00000 -0.01085 -3.12411 D50 -0.02023 0.00081 0.01923 0.00000 0.01923 -0.00100 Item Value Threshold Converged? Maximum Force 0.004090 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.196063 0.001800 NO RMS Displacement 0.034785 0.001200 NO Predicted change in Energy=-1.546395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079428 0.018907 0.006322 2 6 0 -0.036611 0.017893 1.509896 3 6 0 1.147232 -0.017772 2.239184 4 6 0 1.167296 -0.015002 3.633253 5 6 0 -0.032063 0.015951 4.334260 6 6 0 -1.238350 0.047199 3.629287 7 6 0 -1.224219 0.047812 2.249802 8 1 0 -2.165160 0.066883 1.711741 9 1 0 -2.169226 0.068919 4.181341 10 8 0 -0.126522 0.019512 5.691440 11 6 0 1.071547 -0.023279 6.456038 12 1 0 0.757950 -0.017516 7.497417 13 1 0 1.639907 -0.935441 6.252520 14 1 0 1.699068 0.851242 6.260704 15 1 0 2.119995 -0.041464 4.140629 16 35 0 2.862894 -0.069954 1.353312 17 6 0 -0.345524 -1.341160 -0.611961 18 8 0 -0.225369 -1.283223 -1.962444 19 1 0 -0.421125 -2.171496 -2.299766 20 8 0 -0.644264 -2.349788 -0.031089 21 1 0 -0.871501 0.682882 -0.355030 22 1 0 0.847654 0.399518 -0.421690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504184 0.000000 3 C 2.547884 1.390905 0.000000 4 C 3.835374 2.441130 1.394215 0.000000 5 C 4.328198 2.824368 2.404416 1.389544 0.000000 6 C 3.803916 2.436566 2.761812 2.406454 1.397531 7 C 2.518846 1.399560 2.372381 2.763553 2.401503 8 H 2.694631 2.138659 3.355191 3.847620 3.380873 9 H 4.669105 3.418665 3.844266 3.382281 2.143281 10 O 5.685313 4.182511 3.679933 2.431315 1.360468 11 C 6.551745 5.068928 4.217536 2.824421 2.391953 12 H 7.537840 6.040115 5.272623 3.885787 3.260492 13 H 6.548426 5.119770 4.146288 2.816226 2.716681 14 H 6.555389 5.126132 4.151184 2.817208 2.721344 15 H 4.683332 3.402239 2.135959 1.079706 2.161514 16 Br 3.237211 2.905058 1.931577 2.841866 4.156225 17 C 1.517519 2.538647 3.479756 4.697782 5.138590 18 O 2.364928 3.712907 4.597726 5.904213 6.432239 19 H 3.198854 4.410760 5.263112 6.509552 6.996184 20 O 2.435397 2.889601 3.715090 4.707481 5.002777 21 H 1.094905 2.148767 3.360974 4.533226 4.810290 22 H 1.089743 2.158376 2.710005 4.088588 4.851812 6 7 8 9 10 6 C 0.000000 7 C 1.379557 0.000000 8 H 2.129870 1.084087 0.000000 9 H 1.082481 2.150425 2.469604 0.000000 10 O 2.342948 3.612563 4.471722 2.540764 0.000000 11 C 3.651180 4.792496 5.743932 3.960474 1.421904 12 H 4.353371 5.609878 6.482727 4.424047 2.011272 13 H 4.016379 5.019139 6.008483 4.450620 2.084950 14 H 4.024832 5.027767 6.020012 4.460884 2.085333 15 H 3.398207 3.842781 4.926844 4.290834 2.730489 16 Br 4.691907 4.185935 5.042670 5.774016 5.269152 17 C 4.551138 3.300156 3.270054 5.318830 6.452306 18 O 5.836404 4.529059 4.368663 6.584297 7.764589 19 H 6.383113 5.125315 4.913674 7.076727 8.291362 20 O 4.415522 3.359657 3.345278 5.091190 6.215222 21 H 4.051352 2.704233 2.514866 4.758120 6.128202 22 H 4.570115 3.399003 3.706646 5.513506 6.201917 11 12 13 14 15 11 C 0.000000 12 H 1.087587 0.000000 13 H 1.093843 1.780506 0.000000 14 H 1.093950 1.780423 1.787681 0.000000 15 H 2.541789 3.622673 2.343024 2.338551 0.000000 16 Br 5.408227 6.494888 5.123183 5.126947 2.884761 17 C 7.328131 8.290458 7.157349 7.498033 5.509546 18 O 8.610476 9.594681 8.431242 8.710888 6.655089 19 H 9.138217 10.100230 8.883540 9.322758 7.243826 20 O 7.102075 8.005255 6.833854 7.438041 5.511145 21 H 7.117917 8.050255 7.251611 7.099585 5.448365 22 H 6.894347 7.930587 6.852361 6.751544 4.756897 16 17 18 19 20 16 Br 0.000000 17 C 3.971423 0.000000 18 O 4.690803 1.357056 0.000000 19 H 5.342868 1.882515 0.970121 0.000000 20 O 4.406174 1.201661 2.245700 2.286586 0.000000 21 H 4.175033 2.106991 2.620464 3.483146 3.058376 22 H 2.726211 2.118923 2.521293 3.427402 3.152312 21 22 21 H 0.000000 22 H 1.743626 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 -1.926194 0.692405 -0.823730 2 6 0 -0.446855 0.733803 -0.554638 3 6 0 0.295987 -0.388117 -0.202361 4 6 0 1.667721 -0.330934 0.040360 5 6 0 2.329914 0.886433 -0.061371 6 6 0 1.609572 2.032525 -0.408752 7 6 0 0.253718 1.941896 -0.646712 8 1 0 -0.297485 2.837356 -0.910472 9 1 0 2.130953 2.978174 -0.484087 10 8 0 3.662405 1.054426 0.155704 11 6 0 4.439066 -0.078471 0.523332 12 1 0 5.455485 0.287836 0.648063 13 1 0 4.089933 -0.510138 1.465808 14 1 0 4.421791 -0.842935 -0.258987 15 1 0 2.187742 -1.238560 0.307866 16 35 0 -0.537749 -2.121831 -0.028849 17 6 0 -2.786617 1.129838 0.347248 18 8 0 -4.100733 0.927405 0.075736 19 1 0 -4.597912 1.238459 0.848520 20 8 0 -2.405508 1.611987 1.379855 21 1 0 -2.183303 1.351593 -1.659303 22 1 0 -2.253161 -0.304515 -1.118321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7809324 0.3955802 0.2811419 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1071.8274683515 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. NBasis= 431 RedAO= T EigKep= 1.83D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 7.72D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262036/Gau-389872.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.007490 -0.000248 -0.006849 Ang= 1.16 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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) = -3148.37696469 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001375810 0.000118811 0.000233146 2 6 0.004143688 -0.000277765 -0.002003264 3 6 -0.001877746 0.000370159 0.001662645 4 6 0.004345078 -0.000401133 -0.002365383 5 6 -0.001373553 -0.000054577 0.000585769 6 6 -0.000604511 0.000016530 0.000529991 7 6 -0.000796428 0.000255385 -0.000295689 8 1 -0.000221093 0.000058624 0.000356917 9 1 0.000176427 0.000002748 -0.000001974 10 8 -0.000276833 0.000059466 -0.000261520 11 6 -0.000057792 0.000002403 0.000007611 12 1 0.000064168 -0.000002403 0.000020573 13 1 0.000004250 -0.000021624 -0.000001590 14 1 0.000009259 0.000021405 0.000003907 15 1 -0.000771022 0.000087674 0.000434195 16 35 -0.001485665 -0.000224507 0.001030913 17 6 0.000135860 -0.000093970 0.000134090 18 8 0.000017979 0.000018343 -0.000000083 19 1 0.000013046 -0.000007897 0.000012643 20 8 0.000110357 -0.000059711 -0.000031150 21 1 -0.000038459 -0.000152288 0.000222521 22 1 -0.000141199 0.000284326 -0.000274270 ------------------------------------------------------------------- Cartesian Forces: Max 0.004345078 RMS 0.000975019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001824343 RMS 0.000411845 Search for a local minimum. Step number 10 out of a maximum of 122 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= -1.53D-04 DEPred=-1.55D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 3.5676D-01 6.1657D-01 Trust test= 9.87D-01 RLast= 2.06D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00168 0.00550 0.01280 0.01383 0.01431 Eigenvalues --- 0.01790 0.01865 0.02152 0.02162 0.02172 Eigenvalues --- 0.02194 0.02228 0.02234 0.02395 0.03881 Eigenvalues --- 0.04998 0.05369 0.08441 0.09888 0.10071 Eigenvalues --- 0.10680 0.12250 0.13488 0.15873 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16038 0.16364 Eigenvalues --- 0.21920 0.22788 0.23777 0.24639 0.25000 Eigenvalues --- 0.25004 0.25380 0.27203 0.29038 0.30645 Eigenvalues --- 0.32224 0.34153 0.34309 0.34322 0.34746 Eigenvalues --- 0.35055 0.35535 0.35662 0.35991 0.42051 Eigenvalues --- 0.42644 0.44887 0.45595 0.47374 0.48915 Eigenvalues --- 0.53099 0.53238 0.53362 0.67058 1.03998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-2.02698989D-04. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: -1.28279 1.38627 0.89653 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04572785 RMS(Int)= 0.00103696 Iteration 2 RMS(Cart)= 0.00124011 RMS(Int)= 0.00008739 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00008738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84250 -0.00026 0.00170 -0.00042 0.00128 2.84378 R2 2.86770 0.00003 -0.00082 0.00056 -0.00026 2.86743 R3 2.06907 -0.00014 0.00014 -0.00044 -0.00031 2.06876 R4 2.05932 0.00009 -0.00078 0.00015 -0.00064 2.05868 R5 2.62843 -0.00013 0.00208 -0.00502 -0.00293 2.62550 R6 2.64479 0.00130 -0.00802 0.00660 -0.00142 2.64336 R7 5.48976 -0.00081 0.01020 -0.02321 -0.01304 5.47673 R8 2.63469 -0.00060 -0.00215 -0.00455 -0.00668 2.62800 R9 3.65015 0.00015 0.00743 -0.01186 -0.00440 3.64575 R10 2.62586 0.00182 -0.00312 0.00674 0.00361 2.62947 R11 2.04035 -0.00048 0.00181 -0.00250 -0.00069 2.03966 R12 5.37035 -0.00108 0.00901 -0.02523 -0.01624 5.35411 R13 2.64095 0.00001 -0.00057 0.00200 0.00142 2.64237 R14 2.57091 -0.00021 0.00019 0.00019 0.00038 2.57129 R15 2.60699 0.00030 0.00258 0.00109 0.00367 2.61066 R16 2.04559 -0.00015 0.00022 -0.00073 -0.00050 2.04509 R17 2.04863 0.00002 0.00047 0.00013 0.00059 2.04922 R18 2.68701 0.00003 -0.00045 0.00055 0.00010 2.68711 R19 2.05524 0.00000 -0.00002 0.00007 0.00004 2.05529 R20 2.06706 0.00002 -0.00003 0.00005 0.00002 2.06708 R21 2.06727 0.00002 -0.00003 0.00006 0.00002 2.06729 R22 2.56446 -0.00001 0.00025 0.00004 0.00029 2.56475 R23 2.27081 0.00001 0.00006 0.00004 0.00011 2.27092 R24 1.83326 0.00000 -0.00007 0.00000 -0.00007 1.83320 A1 1.99506 -0.00024 -0.00134 -0.00023 -0.00157 1.99349 A2 1.92933 -0.00020 0.00388 -0.00319 0.00069 1.93001 A3 1.94832 0.00035 -0.00422 0.00541 0.00119 1.94951 A4 1.85687 0.00030 -0.00089 0.00250 0.00161 1.85848 A5 1.87777 -0.00013 0.00151 -0.00269 -0.00117 1.87660 A6 1.84836 -0.00008 0.00135 -0.00206 -0.00071 1.84765 A7 2.15120 0.00174 -0.02104 0.01888 -0.00215 2.14904 A8 2.09935 -0.00126 0.01673 -0.01255 0.00418 2.10353 A9 1.54535 0.00137 -0.02066 0.01590 -0.00476 1.54059 A10 2.03263 -0.00048 0.00424 -0.00627 -0.00202 2.03061 A11 2.63846 -0.00011 0.00390 -0.00336 0.00054 2.63900 A12 2.13704 0.00103 -0.00374 0.01243 0.00867 2.14572 A13 2.08525 -0.00073 0.00183 -0.00757 -0.00573 2.07951 A14 2.07433 0.00087 -0.01065 0.01257 0.00191 2.07624 A15 2.12360 -0.00014 0.00875 -0.00492 0.00382 2.12743 A16 2.73927 -0.00037 0.00115 -0.00391 -0.00276 2.73650 A17 1.42029 0.00051 -0.00993 0.00885 -0.00108 1.41922 A18 2.08407 0.00024 -0.00027 0.00105 0.00077 2.08484 A19 2.16912 0.00019 -0.00140 0.00228 0.00088 2.17000 A20 2.03000 -0.00042 0.00168 -0.00333 -0.00165 2.02835 A21 2.08930 -0.00010 0.00009 0.00036 0.00045 2.08975 A22 2.07768 -0.00004 0.00146 -0.00136 0.00010 2.07779 A23 2.11620 0.00014 -0.00156 0.00100 -0.00055 2.11565 A24 2.13806 0.00005 -0.00224 0.00013 -0.00212 2.13594 A25 2.06519 0.00041 -0.00045 0.00386 0.00341 2.06860 A26 2.07993 -0.00045 0.00269 -0.00397 -0.00129 2.07864 A27 2.06900 -0.00009 -0.00357 0.00322 -0.00035 2.06865 A28 1.84603 0.00011 -0.00102 0.00167 0.00066 1.84669 A29 1.94212 -0.00002 0.00011 -0.00013 -0.00002 1.94211 A30 1.94256 -0.00001 0.00012 -0.00005 0.00007 1.94263 A31 1.90964 -0.00003 0.00057 -0.00071 -0.00014 1.90950 A32 1.90937 -0.00004 0.00052 -0.00070 -0.00018 1.90919 A33 1.91278 -0.00000 -0.00030 -0.00007 -0.00037 1.91241 A34 0.87716 0.00030 -0.00264 0.00567 0.00303 0.88019 A35 1.93015 -0.00005 0.00066 -0.00059 0.00058 1.93073 A36 2.21295 0.00009 -0.00184 0.00089 -0.00043 2.21252 A37 2.13992 -0.00003 -0.00038 -0.00025 -0.00011 2.13981 A38 1.86405 -0.00002 -0.00013 -0.00039 -0.00052 1.86353 D1 1.72115 -0.00021 -0.07999 0.00260 -0.07743 1.64372 D2 -1.41536 -0.00028 -0.06942 -0.01284 -0.08226 -1.49762 D3 1.72111 -0.00031 -0.07199 -0.01337 -0.08533 1.63578 D4 -2.46772 -0.00012 -0.07922 0.00333 -0.07593 -2.54365 D5 0.67895 -0.00020 -0.06864 -0.01212 -0.08076 0.59819 D6 -2.46776 -0.00023 -0.07121 -0.01265 -0.08383 -2.55160 D7 -0.41512 -0.00013 -0.07770 0.00212 -0.07562 -0.49073 D8 2.73155 -0.00021 -0.06713 -0.01333 -0.08045 2.65111 D9 -0.41516 -0.00024 -0.06969 -0.01386 -0.08352 -0.49868 D10 -3.02663 -0.00011 -0.03014 0.00697 -0.02317 -3.04980 D11 0.13440 -0.00019 -0.02964 0.00386 -0.02578 0.10862 D12 1.12219 0.00007 -0.03357 0.00937 -0.02420 1.09799 D13 -1.99997 -0.00001 -0.03307 0.00625 -0.02681 -2.02678 D14 -0.85235 0.00008 -0.03539 0.01177 -0.02362 -0.87597 D15 2.30867 0.00000 -0.03489 0.00866 -0.02623 2.28245 D16 3.13894 0.00009 0.00006 0.00415 0.00435 -3.13989 D17 -0.00754 0.00017 -0.01004 0.01903 0.00900 0.00146 D18 3.14071 0.00000 -0.00485 0.00514 0.00038 3.14109 D19 0.00480 -0.00002 -0.00492 0.00314 -0.00171 0.00309 D20 0.00386 -0.00008 0.00523 -0.00936 -0.00413 -0.00027 D21 -3.13205 -0.00010 0.00515 -0.01136 -0.00622 -3.13827 D22 0.00973 0.00005 0.00058 0.00618 0.00676 0.01650 D23 -3.12617 0.00004 0.00051 0.00418 0.00467 -3.12150 D24 3.14014 -0.00000 0.00432 -0.00611 -0.00186 3.13828 D25 -0.01062 -0.00006 -0.00024 -0.00707 -0.00734 -0.01796 D26 0.00719 -0.00017 0.01021 -0.01993 -0.00969 -0.00250 D27 -3.13902 -0.00003 0.00018 -0.00154 -0.00143 -3.14045 D28 -0.00280 0.00009 -0.00513 0.01026 0.00510 0.00229 D29 3.13988 0.00011 -0.00724 0.01387 0.00661 -3.13669 D30 -3.13965 -0.00006 0.00533 -0.00871 -0.00341 3.14012 D31 0.00304 -0.00003 0.00322 -0.00510 -0.00190 0.00114 D32 -0.01015 -0.00005 -0.00019 -0.00662 -0.00681 -0.01696 D33 3.13254 -0.00002 -0.00229 -0.00301 -0.00529 3.12724 D34 0.01181 0.00006 -0.00002 0.00794 0.00794 0.01974 D35 -3.14020 0.00006 -0.00470 0.00972 0.00504 -3.13516 D36 -0.00072 0.00000 0.00049 -0.00093 -0.00046 -0.00118 D37 3.13916 0.00001 -0.00070 0.00146 0.00078 3.13994 D38 3.13986 -0.00002 0.00243 -0.00426 -0.00185 3.13801 D39 -0.00344 -0.00001 0.00125 -0.00186 -0.00062 -0.00406 D40 -0.01051 -0.00001 0.00090 -0.00177 -0.00087 -0.01139 D41 3.13214 0.00001 -0.00115 0.00174 0.00060 3.13274 D42 0.00014 -0.00001 -0.00062 0.00061 0.00002 0.00016 D43 3.13600 0.00001 -0.00055 0.00265 0.00214 3.13814 D44 -3.13970 -0.00002 0.00059 -0.00184 -0.00124 -3.14095 D45 -0.00384 0.00000 0.00066 0.00021 0.00087 -0.00297 D46 -3.13624 0.00000 -0.00038 0.00025 -0.00013 -3.13638 D47 -1.06409 0.00001 -0.00024 0.00033 0.00009 -1.06400 D48 1.07488 -0.00001 -0.00046 0.00011 -0.00035 1.07453 D49 -3.12411 -0.00005 -0.00503 -0.00006 -0.00509 -3.12921 D50 -0.00100 0.00002 -0.00555 0.00292 -0.00262 -0.00361 Item Value Threshold Converged? Maximum Force 0.001824 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.260414 0.001800 NO RMS Displacement 0.045747 0.001200 NO Predicted change in Energy=-1.072880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109573 0.024545 0.007663 2 6 0 -0.063654 0.024074 1.511827 3 6 0 1.121142 -0.031342 2.235354 4 6 0 1.158865 -0.033538 3.625519 5 6 0 -0.036098 0.024945 4.336008 6 6 0 -1.247623 0.081794 3.640183 7 6 0 -1.245035 0.080700 2.258685 8 1 0 -2.190679 0.121805 1.729543 9 1 0 -2.173173 0.125541 4.199321 10 8 0 -0.121832 0.034333 5.693943 11 6 0 1.080142 -0.032885 6.450710 12 1 0 0.774426 -0.017235 7.494352 13 1 0 1.626844 -0.957933 6.245969 14 1 0 1.725752 0.826790 6.248476 15 1 0 2.116099 -0.077198 4.122279 16 35 0 2.824722 -0.136266 1.336023 17 6 0 -0.294670 -1.349079 -0.609865 18 8 0 -0.210363 -1.280310 -1.962704 19 1 0 -0.347078 -2.180349 -2.297820 20 8 0 -0.506459 -2.377723 -0.025775 21 1 0 -0.939663 0.641130 -0.351829 22 1 0 0.792088 0.458823 -0.422700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504864 0.000000 3 C 2.545661 1.389354 0.000000 4 C 3.834213 2.442451 1.390679 0.000000 5 C 4.328969 2.824316 2.398983 1.391457 0.000000 6 C 3.807051 2.436189 2.756336 2.409294 1.398283 7 C 2.521810 1.398808 2.368943 2.767674 2.404145 8 H 2.702837 2.140371 3.353723 3.852052 3.383085 9 H 4.673183 3.418039 3.838526 3.384823 2.143803 10 O 5.686301 4.182533 3.675749 2.433755 1.360670 11 C 6.552219 5.069920 4.215556 2.826287 2.391924 12 H 7.538814 6.041084 5.270434 3.887921 3.260961 13 H 6.549570 5.121936 4.147209 2.817848 2.716501 14 H 6.554369 5.126614 4.148143 2.818054 2.721140 15 H 4.679105 3.402358 2.133665 1.079339 2.165194 16 Br 3.224978 2.898160 1.929246 2.833271 4.148517 17 C 1.517381 2.537812 3.440381 4.667107 5.139695 18 O 2.365407 3.714202 4.577828 5.887059 6.434892 19 H 3.198941 4.410580 5.227196 6.477856 6.997694 20 O 2.435063 2.885987 3.642430 4.647629 5.001920 21 H 1.094742 2.149735 3.375300 4.547339 4.813723 22 H 1.089405 2.159559 2.722827 4.094511 4.849685 6 7 8 9 10 6 C 0.000000 7 C 1.381501 0.000000 8 H 2.131080 1.084400 0.000000 9 H 1.082216 2.151632 2.469843 0.000000 10 O 2.342559 3.614517 4.472611 2.539727 0.000000 11 C 3.651123 4.795042 5.745574 3.959534 1.421955 12 H 4.353517 5.612489 6.484151 4.423342 2.011818 13 H 4.016679 5.022438 6.011441 4.450035 2.084993 14 H 4.024819 5.029976 6.021311 4.460090 2.085440 15 H 3.401811 3.846444 4.930834 4.294751 2.736951 16 Br 4.684090 4.178672 5.037430 5.765932 5.263340 17 C 4.584585 3.343058 3.351295 5.369501 6.456136 18 O 5.858633 4.554450 4.418174 6.618126 7.769193 19 H 6.417800 5.165308 4.991837 7.131942 8.296013 20 O 4.476360 3.436291 3.487890 5.186106 6.219415 21 H 4.042753 2.687399 2.483313 4.743452 6.130938 22 H 4.561753 3.388609 3.693593 5.501539 6.199093 11 12 13 14 15 11 C 0.000000 12 H 1.087610 0.000000 13 H 1.093853 1.780446 0.000000 14 H 1.093962 1.780339 1.787463 0.000000 15 H 2.548875 3.629678 2.350558 2.343134 0.000000 16 Br 5.405023 6.491757 5.120315 5.125174 2.875562 17 C 7.312605 8.282216 7.130755 7.473509 5.461013 18 O 8.602732 9.591719 8.417931 8.695509 6.624720 19 H 9.120600 10.090762 8.853644 9.294014 7.190839 20 O 7.068269 7.985291 6.775069 7.390392 5.420016 21 H 7.128004 8.058170 7.257748 7.120599 5.465466 22 H 6.896993 7.931372 6.868418 6.746237 4.764153 16 17 18 19 20 16 Br 0.000000 17 C 3.871434 0.000000 18 O 4.626248 1.357207 0.000000 19 H 5.238646 1.882273 0.970086 0.000000 20 O 4.239739 1.201717 2.245815 2.286165 0.000000 21 H 4.198069 2.107969 2.611269 3.478331 3.067157 22 H 2.752968 2.117684 2.530040 3.432056 3.144801 21 22 21 H 0.000000 22 H 1.742763 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 -1.903753 0.765802 -0.835641 2 6 0 -0.424433 0.775541 -0.559719 3 6 0 0.292024 -0.365070 -0.219132 4 6 0 1.658847 -0.351170 0.036969 5 6 0 2.352671 0.851741 -0.051140 6 6 0 1.663368 2.019677 -0.391705 7 6 0 0.304984 1.966564 -0.637705 8 1 0 -0.219898 2.879116 -0.897841 9 1 0 2.209167 2.951906 -0.456856 10 8 0 3.688332 0.985335 0.171537 11 6 0 4.435537 -0.169572 0.531860 12 1 0 5.460517 0.169712 0.662999 13 1 0 4.072584 -0.600543 1.469434 14 1 0 4.401774 -0.926867 -0.256884 15 1 0 2.151575 -1.276070 0.295333 16 35 0 -0.589393 -2.073058 -0.052174 17 6 0 -2.763741 1.102375 0.368346 18 8 0 -4.080159 0.960380 0.070198 19 1 0 -4.575513 1.198760 0.869489 20 8 0 -2.379795 1.465344 1.447681 21 1 0 -2.155417 1.496410 -1.611101 22 1 0 -2.236083 -0.199199 -1.216605 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8044224 0.3936173 0.2842954 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1074.7707316583 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. NBasis= 431 RedAO= T EigKep= 1.83D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 7.69D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262036/Gau-389872.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999917 -0.010609 0.000361 0.007269 Ang= -1.47 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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) = -3148.37711721 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002235050 -0.000085065 0.000739638 2 6 0.002941978 0.000521063 -0.002562267 3 6 0.000466132 -0.001257673 -0.000210139 4 6 0.001492900 0.000487583 -0.000008648 5 6 -0.001471712 0.000117658 0.000500648 6 6 0.000363024 -0.000062168 -0.000445124 7 6 -0.001094943 0.000316254 0.000967395 8 1 0.000001374 -0.000007133 0.000281140 9 1 0.000092773 -0.000004177 0.000123337 10 8 -0.000066099 -0.000057697 -0.000402280 11 6 0.000055813 -0.000027959 -0.000040720 12 1 0.000013950 -0.000001592 -0.000015284 13 1 -0.000015662 -0.000031765 -0.000010846 14 1 -0.000016869 0.000042425 -0.000009794 15 1 -0.000740679 -0.000087762 0.000713473 16 35 -0.000427480 0.000145219 0.000200533 17 6 0.000223307 -0.000485329 0.000131628 18 8 0.000045433 0.000079474 0.000079877 19 1 -0.000004851 -0.000012377 -0.000014889 20 8 0.000064288 0.000210544 -0.000124144 21 1 -0.000032659 -0.000217168 0.000434726 22 1 0.000345030 0.000417645 -0.000328259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002941978 RMS 0.000706700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001888303 RMS 0.000412287 Search for a local minimum. Step number 11 out of a maximum of 122 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 6 7 8 9 10 11 DE= -1.53D-04 DEPred=-1.07D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 6.0000D-01 7.5726D-01 Trust test= 1.42D+00 RLast= 2.52D-01 DXMaxT set to 6.00D-01 ITU= 1 1 -1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00080 0.00545 0.01322 0.01410 0.01431 Eigenvalues --- 0.01797 0.01866 0.02153 0.02162 0.02172 Eigenvalues --- 0.02194 0.02228 0.02235 0.02984 0.03886 Eigenvalues --- 0.04991 0.05366 0.07924 0.09878 0.10072 Eigenvalues --- 0.10676 0.12392 0.13500 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16017 0.16077 0.16594 Eigenvalues --- 0.21997 0.22790 0.23918 0.24686 0.25002 Eigenvalues --- 0.25022 0.25207 0.27466 0.28635 0.30640 Eigenvalues --- 0.32570 0.34146 0.34309 0.34322 0.34937 Eigenvalues --- 0.35057 0.35574 0.35677 0.35902 0.42131 Eigenvalues --- 0.42673 0.45231 0.46321 0.46903 0.50313 Eigenvalues --- 0.53101 0.53344 0.54564 0.68842 1.04068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-2.34212176D-04. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.84453 -2.00000 0.61101 0.54445 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.07987331 RMS(Int)= 0.00310987 Iteration 2 RMS(Cart)= 0.00387564 RMS(Int)= 0.00004675 Iteration 3 RMS(Cart)= 0.00001090 RMS(Int)= 0.00004630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84378 -0.00087 0.00186 -0.00226 -0.00040 2.84338 R2 2.86743 0.00012 -0.00059 0.00076 0.00018 2.86761 R3 2.06876 -0.00024 -0.00021 -0.00094 -0.00115 2.06761 R4 2.05868 0.00058 -0.00089 0.00199 0.00110 2.05978 R5 2.62550 0.00041 -0.00166 -0.00075 -0.00240 2.62310 R6 2.64336 0.00144 -0.00456 0.00380 -0.00075 2.64261 R7 5.47673 -0.00003 -0.00694 -0.00869 -0.01565 5.46108 R8 2.62800 0.00064 -0.00659 -0.00023 -0.00681 2.62119 R9 3.64575 -0.00060 -0.00071 -0.00388 -0.00458 3.64117 R10 2.62947 0.00089 0.00174 0.00299 0.00473 2.63420 R11 2.03966 -0.00032 0.00018 -0.00140 -0.00122 2.03843 R12 5.35411 0.00046 -0.01022 -0.00249 -0.01272 5.34139 R13 2.64237 -0.00083 0.00105 -0.00136 -0.00032 2.64205 R14 2.57129 -0.00048 0.00041 0.00008 0.00049 2.57178 R15 2.61066 -0.00073 0.00424 -0.00097 0.00327 2.61392 R16 2.04509 -0.00002 -0.00033 -0.00013 -0.00047 2.04463 R17 2.04922 -0.00014 0.00071 -0.00024 0.00047 2.04968 R18 2.68711 -0.00001 -0.00011 0.00059 0.00048 2.68758 R19 2.05529 -0.00002 0.00003 0.00001 0.00004 2.05532 R20 2.06708 0.00002 0.00000 -0.00000 0.00000 2.06708 R21 2.06729 0.00003 0.00001 0.00001 0.00002 2.06731 R22 2.56475 -0.00006 0.00035 0.00004 0.00039 2.56514 R23 2.27092 -0.00025 0.00012 -0.00031 -0.00019 2.27072 R24 1.83320 0.00002 -0.00009 0.00000 -0.00009 1.83311 A1 1.99349 -0.00004 -0.00186 0.00036 -0.00150 1.99199 A2 1.93001 -0.00034 0.00228 -0.00311 -0.00083 1.92919 A3 1.94951 0.00018 -0.00076 0.00188 0.00111 1.95062 A4 1.85848 0.00030 0.00078 0.00316 0.00395 1.86242 A5 1.87660 -0.00013 -0.00026 -0.00242 -0.00267 1.87393 A6 1.84765 0.00005 -0.00004 0.00019 0.00014 1.84779 A7 2.14904 0.00173 -0.01058 0.01099 0.00040 2.14944 A8 2.10353 -0.00152 0.01052 -0.00829 0.00222 2.10575 A9 1.54059 0.00189 -0.01264 0.00925 -0.00339 1.53720 A10 2.03061 -0.00021 0.00003 -0.00270 -0.00265 2.02796 A11 2.63900 -0.00037 0.00208 -0.00094 0.00113 2.64014 A12 2.14572 -0.00042 0.00589 0.00251 0.00841 2.15413 A13 2.07951 0.00004 -0.00415 -0.00120 -0.00536 2.07416 A14 2.07624 0.00055 -0.00278 0.00627 0.00349 2.07973 A15 2.12743 -0.00058 0.00691 -0.00504 0.00186 2.12929 A16 2.73650 -0.00027 -0.00187 -0.00183 -0.00370 2.73281 A17 1.41922 0.00085 -0.00506 0.00687 0.00180 1.42102 A18 2.08484 0.00023 0.00053 -0.00009 0.00044 2.08527 A19 2.17000 -0.00019 0.00015 0.00060 0.00076 2.17075 A20 2.02835 -0.00004 -0.00068 -0.00051 -0.00119 2.02716 A21 2.08975 0.00009 0.00042 0.00037 0.00078 2.09053 A22 2.07779 -0.00020 0.00071 -0.00140 -0.00068 2.07710 A23 2.11565 0.00011 -0.00113 0.00102 -0.00010 2.11555 A24 2.13594 0.00028 -0.00276 0.00112 -0.00163 2.13431 A25 2.06860 0.00011 0.00269 0.00118 0.00387 2.07247 A26 2.07864 -0.00039 0.00007 -0.00231 -0.00224 2.07640 A27 2.06865 -0.00029 -0.00179 0.00269 0.00090 2.06955 A28 1.84669 0.00002 0.00012 0.00089 0.00101 1.84770 A29 1.94211 -0.00003 0.00004 -0.00010 -0.00006 1.94204 A30 1.94263 -0.00004 0.00012 -0.00021 -0.00010 1.94253 A31 1.90950 0.00000 0.00012 -0.00042 -0.00029 1.90920 A32 1.90919 0.00000 0.00007 -0.00044 -0.00037 1.90882 A33 1.91241 0.00004 -0.00045 0.00028 -0.00017 1.91224 A34 0.88019 0.00004 0.00151 0.00147 0.00298 0.88317 A35 1.93073 -0.00014 0.00074 -0.00067 0.00034 1.93107 A36 2.21252 0.00008 -0.00116 0.00021 -0.00068 2.21183 A37 2.13981 0.00007 -0.00026 0.00040 0.00041 2.14022 A38 1.86353 0.00002 -0.00050 -0.00021 -0.00071 1.86282 D1 1.64372 -0.00037 -0.09855 -0.05491 -0.15350 1.49023 D2 -1.49762 -0.00021 -0.09791 -0.04626 -0.14417 -1.64179 D3 1.63578 -0.00019 -0.10154 -0.04502 -0.14653 1.48925 D4 -2.54365 -0.00026 -0.09715 -0.05285 -0.15003 -2.69368 D5 0.59819 -0.00010 -0.09651 -0.04420 -0.14070 0.45749 D6 -2.55160 -0.00008 -0.10013 -0.04296 -0.14306 -2.69465 D7 -0.49073 -0.00031 -0.09621 -0.05343 -0.14968 -0.64041 D8 2.65111 -0.00014 -0.09558 -0.04479 -0.14035 2.51075 D9 -0.49868 -0.00012 -0.09920 -0.04354 -0.14271 -0.64139 D10 -3.04980 -0.00010 -0.02832 -0.00241 -0.03074 -3.08054 D11 0.10862 -0.00012 -0.03752 0.00199 -0.03553 0.07309 D12 1.09799 0.00015 -0.03059 -0.00098 -0.03158 1.06641 D13 -2.02678 0.00012 -0.03979 0.00342 -0.03637 -2.06315 D14 -0.87597 0.00001 -0.03079 -0.00157 -0.03236 -0.90834 D15 2.28245 -0.00002 -0.03999 0.00282 -0.03716 2.24529 D16 -3.13989 -0.00010 0.00357 -0.00077 0.00285 -3.13705 D17 0.00146 -0.00026 0.00300 -0.00909 -0.00610 -0.00464 D18 3.14109 -0.00005 -0.00178 -0.00430 -0.00604 3.13505 D19 0.00309 -0.00003 -0.00353 -0.00321 -0.00670 -0.00361 D20 -0.00027 0.00011 -0.00110 0.00378 0.00266 0.00239 D21 -3.13827 0.00013 -0.00284 0.00487 0.00200 -3.13627 D22 0.01650 -0.00010 0.00579 -0.00690 -0.00111 0.01539 D23 -3.12150 -0.00008 0.00404 -0.00581 -0.00176 -3.12327 D24 3.13828 0.00006 0.00035 0.00491 0.00519 -3.13971 D25 -0.01796 0.00009 -0.00610 0.00708 0.00096 -0.01699 D26 -0.00250 0.00028 -0.00349 0.01060 0.00714 0.00463 D27 -3.14045 0.00005 -0.00112 0.00041 -0.00075 -3.14120 D28 0.00229 -0.00014 0.00193 -0.00643 -0.00449 -0.00220 D29 -3.13669 -0.00018 0.00224 -0.00780 -0.00555 3.14095 D30 3.14012 0.00010 -0.00046 0.00410 0.00363 -3.13943 D31 0.00114 0.00006 -0.00015 0.00273 0.00257 0.00372 D32 -0.01696 0.00006 -0.00564 0.00404 -0.00160 -0.01856 D33 3.12724 0.00002 -0.00533 0.00267 -0.00266 3.12458 D34 0.01974 -0.00007 0.00647 -0.00589 0.00057 0.02031 D35 -3.13516 -0.00011 0.00205 -0.00597 -0.00390 -3.13906 D36 -0.00118 0.00000 -0.00015 0.00144 0.00130 0.00013 D37 3.13994 -0.00000 0.00034 0.00028 0.00062 3.14056 D38 3.13801 0.00004 -0.00043 0.00271 0.00228 3.14029 D39 -0.00406 0.00003 0.00005 0.00154 0.00160 -0.00246 D40 -0.01139 0.00001 -0.00032 -0.00004 -0.00037 -0.01175 D41 3.13274 -0.00003 -0.00002 -0.00137 -0.00140 3.13135 D42 0.00016 0.00002 -0.00027 -0.00015 -0.00041 -0.00025 D43 3.13814 -0.00000 0.00150 -0.00124 0.00026 3.13839 D44 -3.14095 0.00002 -0.00076 0.00104 0.00028 -3.14066 D45 -0.00297 0.00000 0.00100 -0.00005 0.00095 -0.00202 D46 -3.13638 0.00000 -0.00027 0.00035 0.00008 -3.13630 D47 -1.06400 0.00000 -0.00003 0.00032 0.00029 -1.06371 D48 1.07453 0.00001 -0.00049 0.00045 -0.00004 1.07449 D49 -3.12921 -0.00001 -0.00986 0.00194 -0.00793 -3.13714 D50 -0.00361 0.00002 -0.00114 -0.00224 -0.00338 -0.00700 Item Value Threshold Converged? Maximum Force 0.001888 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.453383 0.001800 NO RMS Displacement 0.079858 0.001200 NO Predicted change in Energy=-1.383180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166646 0.029573 0.009380 2 6 0 -0.106067 0.039193 1.512783 3 6 0 1.080741 -0.063166 2.225379 4 6 0 1.142577 -0.060136 3.611073 5 6 0 -0.042869 0.045342 4.336823 6 6 0 -1.259643 0.147747 3.655870 7 6 0 -1.275335 0.143268 2.272737 8 1 0 -2.226896 0.220381 1.757913 9 1 0 -2.175233 0.228278 4.226718 10 8 0 -0.113188 0.058757 5.695866 11 6 0 1.093045 -0.055234 6.440638 12 1 0 0.799823 -0.027161 7.487619 13 1 0 1.600973 -1.001058 6.231010 14 1 0 1.769802 0.778317 6.230952 15 1 0 2.103296 -0.143200 4.094495 16 35 0 2.763432 -0.230697 1.301727 17 6 0 -0.207624 -1.359117 -0.601023 18 8 0 -0.183702 -1.287009 -1.956307 19 1 0 -0.215890 -2.199059 -2.285104 20 8 0 -0.266539 -2.402959 -0.008739 21 1 0 -1.060180 0.554170 -0.342077 22 1 0 0.680305 0.554390 -0.432568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504653 0.000000 3 C 2.544646 1.388086 0.000000 4 C 3.833314 2.443726 1.387076 0.000000 5 C 4.329241 2.824753 2.394257 1.393958 0.000000 6 C 3.808608 2.436256 2.751033 2.411614 1.398114 7 C 2.522875 1.398410 2.365577 2.771068 2.406037 8 H 2.708949 2.142623 3.352519 3.855676 3.383990 9 H 4.675451 3.417988 3.832971 3.386749 2.143028 10 O 5.686812 4.183135 3.672140 2.436688 1.360928 11 C 6.554013 5.072528 4.215284 2.830003 2.393001 12 H 7.540646 6.043485 5.269856 3.891809 3.262346 13 H 6.549454 5.124234 4.146729 2.821264 2.717556 14 H 6.558842 5.130917 4.150604 2.821380 2.722270 15 H 4.676606 3.402908 2.132045 1.078692 2.168016 16 Br 3.212983 2.889881 1.926824 2.826542 4.142864 17 C 1.517476 2.536486 3.365697 4.610004 5.136338 18 O 2.365927 3.714758 4.536861 5.853200 6.434165 19 H 3.199044 4.409736 5.156330 6.417579 6.994082 20 O 2.434650 2.881820 3.504437 4.536239 4.992806 21 H 1.094133 2.148497 3.399482 4.566935 4.815177 22 H 1.089989 2.160601 2.757971 4.116110 4.850690 6 7 8 9 10 6 C 0.000000 7 C 1.383229 0.000000 8 H 2.131454 1.084647 0.000000 9 H 1.081970 2.152925 2.469358 0.000000 10 O 2.341766 3.616013 4.472289 2.537551 0.000000 11 C 3.651202 4.797919 5.746815 3.957710 1.422208 12 H 4.353653 5.615187 6.484739 4.421503 2.012796 13 H 4.016743 5.024993 6.012744 4.448391 2.085170 14 H 4.025693 5.034245 6.024365 4.459014 2.085602 15 H 3.403880 3.849158 4.933799 4.296660 2.741893 16 Br 4.676574 4.170654 5.031397 5.758181 5.259961 17 C 4.636650 3.414039 3.483799 5.449623 6.455238 18 O 5.891749 4.595886 4.499144 6.670239 7.769931 19 H 6.472409 5.232860 5.122872 7.220443 8.294827 20 O 4.574026 3.564558 3.721018 5.339065 6.214989 21 H 4.023498 2.655632 2.425407 4.714173 6.131801 22 H 4.543575 3.363365 3.655350 5.474430 6.199434 11 12 13 14 15 11 C 0.000000 12 H 1.087629 0.000000 13 H 1.093854 1.780277 0.000000 14 H 1.093972 1.780131 1.787366 0.000000 15 H 2.555921 3.636729 2.356468 2.350503 0.000000 16 Br 5.406420 6.493261 5.122752 5.128612 2.871060 17 C 7.278518 8.259248 7.076432 7.426622 5.372773 18 O 8.582310 9.578219 8.384449 8.666774 6.568932 19 H 9.080080 10.062550 8.789788 9.237475 7.092563 20 O 6.996766 7.935800 6.662386 7.293898 5.249681 21 H 7.142336 8.068562 7.259885 7.159871 5.493366 22 H 6.912521 7.942408 6.904369 6.755712 4.796439 16 17 18 19 20 16 Br 0.000000 17 C 3.704182 0.000000 18 O 4.518427 1.357412 0.000000 19 H 5.061242 1.881940 0.970040 0.000000 20 O 3.951806 1.201615 2.246159 2.286040 0.000000 21 H 4.235342 2.110586 2.600749 3.473967 3.079870 22 H 2.821978 2.116200 2.541465 3.437519 3.134016 21 22 21 H 0.000000 22 H 1.742836 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 -1.864465 0.901181 -0.836340 2 6 0 -0.386288 0.846558 -0.560676 3 6 0 0.281694 -0.324748 -0.231095 4 6 0 1.642986 -0.380595 0.029188 5 6 0 2.388707 0.795356 -0.035306 6 6 0 1.752152 1.996661 -0.361475 7 6 0 0.392598 2.006651 -0.616107 8 1 0 -0.088369 2.946435 -0.864973 9 1 0 2.338070 2.905040 -0.408450 10 8 0 3.727204 0.870250 0.199089 11 6 0 4.424419 -0.319323 0.547635 12 1 0 5.461507 -0.024837 0.691389 13 1 0 4.036878 -0.748891 1.475967 14 1 0 4.366050 -1.063056 -0.252508 15 1 0 2.091892 -1.329155 0.278774 16 35 0 -0.675486 -1.992038 -0.102261 17 6 0 -2.722114 1.053234 0.406259 18 8 0 -4.040493 1.017585 0.085053 19 1 0 -4.532877 1.123020 0.914160 20 8 0 -2.333789 1.200120 1.533870 21 1 0 -2.102304 1.747153 -1.488177 22 1 0 -2.210349 0.012133 -1.363630 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8437795 0.3911319 0.2893408 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1079.8504541278 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. NBasis= 431 RedAO= T EigKep= 1.90D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 7.85D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262036/Gau-389872.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999715 -0.020538 0.000341 0.012163 Ang= -2.74 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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) = -3148.37726006 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002196276 -0.000162537 0.001045580 2 6 0.000832917 -0.000190641 -0.002224959 3 6 0.002953538 -0.000500324 -0.002342844 4 6 -0.001668342 0.000078245 0.002513112 5 6 -0.000769710 0.000114259 0.000413744 6 6 0.000869325 -0.000136442 -0.001098577 7 6 -0.001151070 0.000493722 0.001817557 8 1 0.000235030 0.000017900 0.000106944 9 1 -0.000047780 0.000011655 0.000177334 10 8 0.000100487 0.000018701 -0.000414917 11 6 0.000149604 -0.000020074 -0.000293571 12 1 -0.000098934 0.000006668 -0.000070339 13 1 -0.000027157 -0.000038810 -0.000035006 14 1 -0.000019867 0.000044880 -0.000027820 15 1 -0.000397873 0.000050948 0.000902533 16 35 0.000428121 0.000143795 -0.000526736 17 6 0.000430172 -0.000741582 0.000117710 18 8 0.000056872 0.000107293 0.000221113 19 1 -0.000042090 -0.000028837 -0.000060130 20 8 -0.000230225 0.000400481 -0.000334371 21 1 -0.000009624 -0.000190458 0.000473928 22 1 0.000602883 0.000521160 -0.000360284 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953538 RMS 0.000842636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001870277 RMS 0.000541023 Search for a local minimum. Step number 12 out of a maximum of 122 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 9 11 12 DE= -1.43D-04 DEPred=-1.38D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 1.0091D+00 1.3388D+00 Trust test= 1.03D+00 RLast= 4.46D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 -1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00100 0.00530 0.01317 0.01416 0.01431 Eigenvalues --- 0.01800 0.01866 0.02153 0.02162 0.02171 Eigenvalues --- 0.02193 0.02227 0.02235 0.03034 0.03910 Eigenvalues --- 0.04839 0.05367 0.07566 0.09863 0.10074 Eigenvalues --- 0.10671 0.12478 0.13499 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.16018 0.16088 0.16723 Eigenvalues --- 0.21470 0.22127 0.22980 0.24093 0.25002 Eigenvalues --- 0.25023 0.25221 0.27465 0.29034 0.30652 Eigenvalues --- 0.32575 0.34132 0.34309 0.34322 0.34867 Eigenvalues --- 0.35057 0.35563 0.35692 0.35957 0.42090 Eigenvalues --- 0.42703 0.45179 0.46255 0.46764 0.51117 Eigenvalues --- 0.53100 0.53345 0.56206 0.70610 1.04147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-1.00827060D-04. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.23650 -0.39894 1.29748 -0.69035 -0.44469 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01076987 RMS(Int)= 0.00008185 Iteration 2 RMS(Cart)= 0.00010949 RMS(Int)= 0.00004291 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84338 -0.00105 -0.00115 -0.00101 -0.00216 2.84122 R2 2.86761 0.00026 0.00049 -0.00001 0.00048 2.86809 R3 2.06761 -0.00024 -0.00029 -0.00014 -0.00043 2.06718 R4 2.05978 0.00087 0.00076 0.00082 0.00158 2.06136 R5 2.62310 0.00091 -0.00113 0.00249 0.00138 2.62448 R6 2.64261 0.00130 0.00405 -0.00123 0.00282 2.64543 R7 5.46108 0.00074 -0.00666 0.00959 0.00292 5.46400 R8 2.62119 0.00185 0.00055 0.00313 0.00369 2.62488 R9 3.64117 -0.00138 -0.00407 0.00413 0.00009 3.64126 R10 2.63420 -0.00032 0.00209 -0.00277 -0.00068 2.63352 R11 2.03843 0.00005 -0.00108 0.00114 0.00006 2.03850 R12 5.34139 0.00175 -0.00486 0.01288 0.00801 5.34940 R13 2.64205 -0.00113 -0.00002 -0.00152 -0.00154 2.64051 R14 2.57178 -0.00085 -0.00004 -0.00119 -0.00123 2.57055 R15 2.61392 -0.00136 -0.00111 -0.00132 -0.00244 2.61149 R16 2.04463 0.00013 -0.00014 0.00040 0.00026 2.04489 R17 2.04968 -0.00026 -0.00022 -0.00026 -0.00048 2.04920 R18 2.68758 -0.00022 0.00032 -0.00073 -0.00041 2.68717 R19 2.05532 -0.00004 0.00001 -0.00010 -0.00008 2.05524 R20 2.06708 0.00003 0.00001 0.00005 0.00006 2.06715 R21 2.06731 0.00003 0.00002 0.00004 0.00006 2.06737 R22 2.56514 -0.00016 -0.00008 -0.00024 -0.00032 2.56482 R23 2.27072 -0.00050 -0.00009 -0.00027 -0.00037 2.27036 R24 1.83311 0.00005 0.00002 0.00005 0.00007 1.83318 A1 1.99199 0.00040 0.00057 0.00122 0.00179 1.99378 A2 1.92919 -0.00040 -0.00224 -0.00039 -0.00263 1.92656 A3 1.95062 -0.00008 0.00217 -0.00152 0.00065 1.95128 A4 1.86242 0.00005 0.00111 -0.00156 -0.00044 1.86198 A5 1.87393 -0.00013 -0.00119 0.00142 0.00023 1.87415 A6 1.84779 0.00015 -0.00053 0.00084 0.00032 1.84811 A7 2.14944 0.00117 0.01093 -0.00482 0.00610 2.15554 A8 2.10575 -0.00137 -0.00849 0.00203 -0.00647 2.09928 A9 1.53720 0.00187 0.01027 -0.00335 0.00692 1.54412 A10 2.02796 0.00020 -0.00241 0.00282 0.00040 2.02836 A11 2.64014 -0.00050 -0.00177 0.00136 -0.00041 2.63973 A12 2.15413 -0.00178 0.00245 -0.00670 -0.00427 2.14986 A13 2.07416 0.00075 -0.00125 0.00374 0.00249 2.07665 A14 2.07973 0.00012 0.00582 -0.00337 0.00243 2.08216 A15 2.12929 -0.00087 -0.00454 -0.00037 -0.00492 2.12437 A16 2.73281 -0.00015 -0.00100 0.00118 0.00018 2.73298 A17 1.42102 0.00102 0.00555 -0.00079 0.00477 1.42578 A18 2.08527 0.00029 0.00012 0.00037 0.00049 2.08576 A19 2.17075 -0.00064 0.00073 -0.00232 -0.00158 2.16917 A20 2.02716 0.00035 -0.00085 0.00194 0.00109 2.02825 A21 2.09053 0.00012 0.00007 -0.00096 -0.00090 2.08963 A22 2.07710 -0.00019 -0.00091 0.00077 -0.00014 2.07696 A23 2.11555 0.00007 0.00084 0.00020 0.00104 2.11659 A24 2.13431 0.00041 0.00107 0.00073 0.00180 2.13611 A25 2.07247 -0.00022 0.00058 -0.00176 -0.00117 2.07130 A26 2.07640 -0.00019 -0.00166 0.00102 -0.00063 2.07577 A27 2.06955 -0.00084 0.00205 -0.00426 -0.00222 2.06733 A28 1.84770 -0.00016 0.00064 -0.00144 -0.00080 1.84689 A29 1.94204 -0.00004 -0.00007 -0.00006 -0.00013 1.94192 A30 1.94253 -0.00003 -0.00010 0.00005 -0.00005 1.94249 A31 1.90920 0.00008 -0.00033 0.00060 0.00027 1.90947 A32 1.90882 0.00007 -0.00032 0.00060 0.00028 1.90910 A33 1.91224 0.00007 0.00017 0.00023 0.00040 1.91264 A34 0.88317 -0.00017 0.00153 -0.00264 -0.00111 0.88206 A35 1.93107 -0.00028 -0.00034 -0.00042 -0.00102 1.93005 A36 2.21183 0.00024 0.00082 0.00021 0.00077 2.21261 A37 2.14022 0.00003 0.00030 0.00019 0.00023 2.14045 A38 1.86282 0.00008 -0.00002 0.00043 0.00041 1.86323 D1 1.49023 -0.00007 0.01614 0.00070 0.01686 1.50708 D2 -1.64179 -0.00008 0.01386 -0.00213 0.01173 -1.63006 D3 1.48925 -0.00003 0.01508 -0.00009 0.01498 1.50423 D4 -2.69368 -0.00002 0.01632 -0.00076 0.01558 -2.67809 D5 0.45749 -0.00004 0.01405 -0.00359 0.01046 0.46795 D6 -2.69465 0.00002 0.01527 -0.00155 0.01371 -2.68094 D7 -0.64041 -0.00014 0.01560 -0.00092 0.01470 -0.62572 D8 2.51075 -0.00015 0.01332 -0.00375 0.00957 2.52032 D9 -0.64139 -0.00010 0.01455 -0.00171 0.01282 -0.62857 D10 -3.08054 -0.00008 0.01156 0.00510 0.01666 -3.06388 D11 0.07309 0.00005 0.01052 0.00718 0.01769 0.09078 D12 1.06641 0.00014 0.01323 0.00593 0.01917 1.08558 D13 -2.06315 0.00027 0.01219 0.00802 0.02021 -2.04294 D14 -0.90834 -0.00000 0.01386 0.00504 0.01891 -0.88943 D15 2.24529 0.00013 0.01282 0.00713 0.01994 2.26523 D16 -3.13705 -0.00003 -0.00006 -0.00048 -0.00055 -3.13760 D17 -0.00464 -0.00002 0.00209 0.00224 0.00434 -0.00029 D18 3.13505 0.00001 0.00092 0.00110 0.00202 3.13706 D19 -0.00361 0.00003 0.00115 0.00155 0.00268 -0.00093 D20 0.00239 -0.00001 -0.00130 -0.00150 -0.00278 -0.00039 D21 -3.13627 0.00001 -0.00108 -0.00106 -0.00212 -3.13839 D22 0.01539 -0.00012 -0.00165 -0.00310 -0.00475 0.01064 D23 -3.12327 -0.00010 -0.00143 -0.00265 -0.00409 -3.12736 D24 -3.13971 0.00001 -0.00062 -0.00066 -0.00126 -3.14097 D25 -0.01699 0.00011 0.00154 0.00297 0.00452 -0.01248 D26 0.00463 0.00005 -0.00182 -0.00152 -0.00335 0.00128 D27 -3.14120 0.00002 -0.00003 -0.00005 -0.00007 -3.14126 D28 -0.00220 -0.00005 0.00066 -0.00003 0.00063 -0.00157 D29 3.14095 -0.00003 0.00122 0.00065 0.00185 -3.14039 D30 -3.13943 -0.00002 -0.00124 -0.00153 -0.00276 3.14099 D31 0.00372 -0.00000 -0.00069 -0.00086 -0.00154 0.00218 D32 -0.01856 0.00004 0.00082 0.00098 0.00181 -0.01675 D33 3.12458 0.00005 0.00137 0.00166 0.00304 3.12762 D34 0.02031 -0.00006 -0.00115 -0.00188 -0.00303 0.01728 D35 -3.13906 -0.00002 0.00060 0.00027 0.00086 -3.13820 D36 0.00013 0.00001 0.00014 0.00068 0.00081 0.00093 D37 3.14056 0.00002 0.00037 0.00048 0.00084 3.14140 D38 3.14029 -0.00000 -0.00037 0.00005 -0.00033 3.13997 D39 -0.00246 0.00000 -0.00014 -0.00015 -0.00029 -0.00275 D40 -0.01175 -0.00001 -0.00039 -0.00036 -0.00076 -0.01251 D41 3.13135 -0.00000 0.00014 0.00029 0.00044 3.13178 D42 -0.00025 0.00001 0.00021 0.00012 0.00032 0.00007 D43 3.13839 0.00000 -0.00001 -0.00033 -0.00034 3.13805 D44 -3.14066 0.00001 -0.00003 0.00032 0.00029 -3.14037 D45 -0.00202 -0.00000 -0.00024 -0.00013 -0.00037 -0.00239 D46 -3.13630 0.00001 0.00023 0.00009 0.00031 -3.13599 D47 -1.06371 -0.00002 0.00018 -0.00009 0.00009 -1.06362 D48 1.07449 0.00003 0.00028 0.00020 0.00048 1.07497 D49 -3.13714 0.00010 0.00142 0.00138 0.00280 -3.13434 D50 -0.00700 -0.00002 0.00243 -0.00061 0.00182 -0.00518 Item Value Threshold Converged? Maximum Force 0.001870 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.071358 0.001800 NO RMS Displacement 0.010745 0.001200 NO Predicted change in Energy=-4.410546D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163204 0.027066 0.010917 2 6 0 -0.095977 0.034332 1.512904 3 6 0 1.091024 -0.060643 2.227614 4 6 0 1.144894 -0.057880 3.615595 5 6 0 -0.042998 0.043099 4.337283 6 6 0 -1.257541 0.140916 3.653352 7 6 0 -1.268195 0.135399 2.271466 8 1 0 -2.218267 0.208626 1.753869 9 1 0 -2.174985 0.218768 4.221853 10 8 0 -0.115515 0.057415 5.695549 11 6 0 1.091386 -0.051707 6.439551 12 1 0 0.797837 -0.024268 7.486413 13 1 0 1.602571 -0.995844 6.230067 14 1 0 1.764776 0.784453 6.229247 15 1 0 2.102180 -0.134608 4.106887 16 35 0 2.776918 -0.220540 1.308356 17 6 0 -0.220624 -1.359576 -0.603437 18 8 0 -0.180697 -1.283395 -1.957951 19 1 0 -0.226996 -2.193434 -2.290720 20 8 0 -0.304300 -2.403880 -0.015355 21 1 0 -1.054298 0.560148 -0.333176 22 1 0 0.686193 0.546175 -0.435120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503508 0.000000 3 C 2.548436 1.388814 0.000000 4 C 3.835628 2.443272 1.389029 0.000000 5 C 4.328065 2.824889 2.397388 1.393599 0.000000 6 C 3.804979 2.437644 2.754835 2.410942 1.397299 7 C 2.518496 1.399902 2.367756 2.768942 2.403586 8 H 2.700765 2.143026 3.353856 3.853298 3.381304 9 H 4.670759 3.419751 3.836910 3.386101 2.142324 10 O 5.684913 4.182755 3.673724 2.434775 1.360276 11 C 6.550384 5.068440 4.211946 2.824469 2.390679 12 H 7.537192 6.040294 5.267091 3.886490 3.260148 13 H 6.545390 5.118394 4.141969 2.815086 2.714762 14 H 6.554264 5.125327 4.145021 2.815130 2.719776 15 H 4.683490 3.404289 2.135316 1.078727 2.164821 16 Br 3.223193 2.891423 1.926874 2.830780 4.146786 17 C 1.517730 2.537206 3.379719 4.621611 5.139043 18 O 2.365175 3.713545 4.542175 5.858626 6.434944 19 H 3.198784 4.409950 5.167332 6.428626 6.997596 20 O 2.435178 2.885108 3.531090 4.559351 5.000144 21 H 1.093904 2.145430 3.397857 4.561929 4.806584 22 H 1.090824 2.160687 2.760846 4.121115 4.853930 6 7 8 9 10 6 C 0.000000 7 C 1.381938 0.000000 8 H 2.129698 1.084392 0.000000 9 H 1.082108 2.152494 2.468384 0.000000 10 O 2.341317 3.613738 4.470042 2.537564 0.000000 11 C 3.649311 4.793283 5.742577 3.957338 1.421990 12 H 4.352496 5.611564 6.481757 4.422000 2.011983 13 H 4.013966 5.019116 6.007154 4.447261 2.084918 14 H 4.022906 5.028341 6.018739 4.457729 2.085404 15 H 3.401372 3.847220 4.931609 4.293278 2.734756 16 Br 4.680440 4.173394 5.033344 5.762188 5.262214 17 C 4.631083 3.405499 3.465073 5.440048 6.457255 18 O 5.888546 4.591687 4.489480 6.665107 7.770333 19 H 6.468632 5.226958 5.108205 7.212973 8.298147 20 O 4.565531 3.550574 3.690341 5.322751 6.221579 21 H 4.013660 2.647701 2.415399 4.703272 6.122057 22 H 4.545101 3.363625 3.652602 5.475485 6.202155 11 12 13 14 15 11 C 0.000000 12 H 1.087586 0.000000 13 H 1.093886 1.780438 0.000000 14 H 1.094003 1.780299 1.787671 0.000000 15 H 2.543599 3.624180 2.345044 2.337290 0.000000 16 Br 5.403581 6.490275 5.118929 5.123438 2.880006 17 C 7.282553 8.262323 7.081887 7.431302 5.392877 18 O 8.582149 9.578044 8.384889 8.665510 6.581299 19 H 9.085304 10.067169 8.796894 9.242554 7.112890 20 O 7.010454 7.946935 6.680121 7.310376 5.285227 21 H 7.130789 8.057165 7.249567 7.145830 5.491830 22 H 6.912506 7.942830 6.902340 6.755288 4.806071 16 17 18 19 20 16 Br 0.000000 17 C 3.733312 0.000000 18 O 4.532759 1.357242 0.000000 19 H 5.086173 1.882095 0.970077 0.000000 20 O 4.001635 1.201421 2.245983 2.286383 0.000000 21 H 4.240556 2.110307 2.608012 3.478307 3.073917 22 H 2.828196 2.117199 2.533345 3.432582 3.140079 21 22 21 H 0.000000 22 H 1.743529 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 -1.868192 0.889651 -0.836754 2 6 0 -0.391645 0.834767 -0.558668 3 6 0 0.283363 -0.333212 -0.228524 4 6 0 1.647168 -0.375361 0.031596 5 6 0 2.384577 0.805140 -0.037409 6 6 0 1.740561 2.000563 -0.367032 7 6 0 0.381885 1.999959 -0.619525 8 1 0 -0.105404 2.935511 -0.870915 9 1 0 2.320985 2.912405 -0.418123 10 8 0 3.722352 0.887618 0.194773 11 6 0 4.423348 -0.298692 0.545957 12 1 0 5.459379 0.000168 0.687971 13 1 0 4.037837 -0.726732 1.475876 14 1 0 4.366800 -1.044675 -0.252262 15 1 0 2.107903 -1.318014 0.282154 16 35 0 -0.663128 -2.006270 -0.094839 17 6 0 -2.729215 1.063434 0.400963 18 8 0 -4.046211 1.005501 0.078052 19 1 0 -4.542027 1.128731 0.902692 20 8 0 -2.344942 1.243484 1.524942 21 1 0 -2.099968 1.727535 -1.500723 22 1 0 -2.216732 -0.005803 -1.353068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8365384 0.3914034 0.2884370 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1078.7406651646 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. NBasis= 431 RedAO= T EigKep= 1.90D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 7.81D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262036/Gau-389872.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003088 0.000124 -0.001709 Ang= 0.40 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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) = -3148.37732545 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000881129 -0.000022971 0.000421780 2 6 0.000075079 0.000194363 -0.000867296 3 6 0.001699491 -0.000771655 -0.001371484 4 6 -0.001064364 0.000248136 0.001360488 5 6 -0.000202741 0.000136925 0.000080639 6 6 0.000380856 -0.000134926 -0.000615948 7 6 -0.000483833 0.000264720 0.000899617 8 1 0.000123323 0.000023644 -0.000029568 9 1 -0.000031480 0.000012041 0.000072289 10 8 0.000146847 -0.000024063 -0.000142701 11 6 0.000029694 -0.000018802 0.000107362 12 1 0.000003766 -0.000000987 -0.000000044 13 1 -0.000017831 0.000000277 0.000006069 14 1 -0.000023686 0.000010027 0.000014750 15 1 -0.000202936 -0.000028384 0.000388341 16 35 0.000077556 0.000161948 -0.000342845 17 6 0.000514324 -0.000315232 0.000037492 18 8 -0.000001546 0.000002988 0.000034801 19 1 -0.000039829 -0.000005512 -0.000037460 20 8 -0.000200914 0.000175814 -0.000091599 21 1 -0.000080561 -0.000146569 0.000223574 22 1 0.000179914 0.000238217 -0.000148258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001699491 RMS 0.000442845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001027354 RMS 0.000250515 Search for a local minimum. Step number 13 out of a maximum of 122 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 9 11 12 13 DE= -6.54D-05 DEPred=-4.41D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 6.55D-02 DXNew= 1.6971D+00 1.9662D-01 Trust test= 1.48D+00 RLast= 6.55D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 -1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00088 0.00460 0.01288 0.01428 0.01432 Eigenvalues --- 0.01798 0.01865 0.02153 0.02162 0.02169 Eigenvalues --- 0.02189 0.02222 0.02235 0.03144 0.03882 Eigenvalues --- 0.05069 0.05376 0.09041 0.09872 0.10070 Eigenvalues --- 0.10676 0.11343 0.13346 0.14386 0.16000 Eigenvalues --- 0.16000 0.16005 0.16008 0.16031 0.16180 Eigenvalues --- 0.20331 0.22132 0.22965 0.23996 0.25004 Eigenvalues --- 0.25051 0.25113 0.28790 0.29194 0.30636 Eigenvalues --- 0.32332 0.34139 0.34310 0.34327 0.34703 Eigenvalues --- 0.35059 0.35545 0.35664 0.35936 0.42123 Eigenvalues --- 0.42809 0.45185 0.45437 0.47019 0.47603 Eigenvalues --- 0.53094 0.53347 0.54039 0.65605 1.03956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.17787144D-04. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.99002 -1.08160 -1.17947 0.04497 0.19301 RFO-DIIS coefs: 0.03308 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04958296 RMS(Int)= 0.00107655 Iteration 2 RMS(Cart)= 0.00167406 RMS(Int)= 0.00001356 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00001354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84122 -0.00042 -0.00480 0.00227 -0.00252 2.83869 R2 2.86809 0.00014 0.00108 0.00002 0.00109 2.86919 R3 2.06718 -0.00008 -0.00180 0.00067 -0.00113 2.06605 R4 2.06136 0.00031 0.00421 -0.00167 0.00255 2.06390 R5 2.62448 0.00052 0.00171 0.00021 0.00192 2.62640 R6 2.64543 0.00047 0.00409 -0.00268 0.00141 2.64684 R7 5.46400 0.00026 -0.00320 0.00070 -0.00250 5.46149 R8 2.62488 0.00103 0.00267 -0.00022 0.00245 2.62733 R9 3.64126 -0.00079 -0.00158 0.00110 -0.00046 3.64080 R10 2.63352 -0.00018 0.00149 -0.00100 0.00049 2.63401 R11 2.03850 -0.00000 -0.00052 0.00041 -0.00012 2.03838 R12 5.34940 0.00098 0.01033 0.00150 0.01182 5.36122 R13 2.64051 -0.00037 -0.00388 0.00178 -0.00210 2.63841 R14 2.57055 -0.00002 -0.00209 0.00194 -0.00015 2.57040 R15 2.61149 -0.00063 -0.00252 0.00114 -0.00138 2.61010 R16 2.04489 0.00007 0.00027 -0.00000 0.00027 2.04516 R17 2.04920 -0.00009 -0.00063 0.00036 -0.00027 2.04893 R18 2.68717 0.00006 -0.00048 0.00074 0.00026 2.68743 R19 2.05524 -0.00000 -0.00014 0.00014 -0.00001 2.05523 R20 2.06715 -0.00001 0.00011 -0.00016 -0.00005 2.06710 R21 2.06737 -0.00001 0.00012 -0.00017 -0.00005 2.06731 R22 2.56482 0.00000 -0.00033 0.00039 0.00006 2.56488 R23 2.27036 -0.00018 -0.00093 0.00032 -0.00060 2.26975 R24 1.83318 0.00002 0.00007 -0.00002 0.00005 1.83323 A1 1.99378 0.00007 0.00240 -0.00129 0.00110 1.99488 A2 1.92656 -0.00016 -0.00562 0.00254 -0.00308 1.92348 A3 1.95128 0.00001 0.00134 -0.00064 0.00070 1.95198 A4 1.86198 0.00007 0.00226 -0.00114 0.00112 1.86310 A5 1.87415 -0.00005 -0.00149 0.00058 -0.00091 1.87325 A6 1.84811 0.00006 0.00117 -0.00002 0.00115 1.84927 A7 2.15554 0.00037 0.00983 -0.00668 0.00313 2.15867 A8 2.09928 -0.00050 -0.00942 0.00582 -0.00361 2.09567 A9 1.54412 0.00070 0.00882 -0.00693 0.00190 1.54602 A10 2.02836 0.00013 -0.00040 0.00086 0.00047 2.02883 A11 2.63973 -0.00020 0.00068 0.00110 0.00175 2.64148 A12 2.14986 -0.00091 -0.00386 -0.00013 -0.00399 2.14587 A13 2.07665 0.00044 0.00197 0.00066 0.00264 2.07929 A14 2.08216 -0.00002 0.00583 -0.00371 0.00211 2.08427 A15 2.12437 -0.00042 -0.00780 0.00305 -0.00475 2.11963 A16 2.73298 -0.00007 -0.00207 0.00051 -0.00157 2.73142 A17 1.42578 0.00049 0.00989 -0.00355 0.00634 1.43212 A18 2.08576 -0.00000 0.00112 -0.00137 -0.00026 2.08550 A19 2.16917 -0.00002 -0.00291 0.00273 -0.00019 2.16898 A20 2.02825 0.00003 0.00180 -0.00135 0.00045 2.02870 A21 2.08963 0.00014 -0.00120 0.00081 -0.00039 2.08924 A22 2.07696 -0.00012 -0.00071 0.00046 -0.00024 2.07672 A23 2.11659 -0.00003 0.00190 -0.00127 0.00063 2.11722 A24 2.13611 0.00020 0.00235 -0.00083 0.00152 2.13763 A25 2.07130 -0.00018 0.00020 -0.00123 -0.00103 2.07027 A26 2.07577 -0.00001 -0.00256 0.00206 -0.00049 2.07528 A27 2.06733 0.00031 -0.00405 0.00592 0.00187 2.06920 A28 1.84689 0.00000 -0.00101 0.00089 -0.00012 1.84677 A29 1.94192 -0.00001 -0.00029 0.00021 -0.00008 1.94184 A30 1.94249 -0.00001 -0.00018 0.00020 0.00002 1.94251 A31 1.90947 -0.00000 0.00039 -0.00046 -0.00007 1.90940 A32 1.90910 -0.00001 0.00036 -0.00055 -0.00019 1.90891 A33 1.91264 0.00003 0.00070 -0.00029 0.00041 1.91305 A34 0.88206 -0.00006 -0.00076 -0.00022 -0.00099 0.88107 A35 1.93005 -0.00002 -0.00176 0.00132 -0.00040 1.92966 A36 2.21261 0.00000 0.00077 -0.00086 -0.00005 2.21256 A37 2.14045 0.00002 0.00081 -0.00046 0.00040 2.14086 A38 1.86323 0.00006 0.00030 0.00022 0.00052 1.86375 D1 1.50708 -0.00016 -0.09733 -0.00040 -0.09775 1.40933 D2 -1.63006 -0.00008 -0.09632 -0.00008 -0.09639 -1.72645 D3 1.50423 -0.00005 -0.09158 -0.00108 -0.09265 1.41158 D4 -2.67809 -0.00013 -0.09689 -0.00090 -0.09781 -2.77591 D5 0.46795 -0.00006 -0.09587 -0.00059 -0.09645 0.37150 D6 -2.68094 -0.00003 -0.09113 -0.00158 -0.09271 -2.77365 D7 -0.62572 -0.00015 -0.09821 0.00030 -0.09793 -0.72364 D8 2.52032 -0.00007 -0.09719 0.00062 -0.09656 2.42376 D9 -0.62857 -0.00004 -0.09245 -0.00038 -0.09282 -0.72139 D10 -3.06388 -0.00006 0.00453 0.00328 0.00780 -3.05608 D11 0.09078 0.00008 0.00744 0.00353 0.01097 0.10175 D12 1.08558 0.00004 0.00850 0.00170 0.01020 1.09578 D13 -2.04294 0.00018 0.01141 0.00196 0.01337 -2.02957 D14 -0.88943 -0.00004 0.00678 0.00199 0.00878 -0.88065 D15 2.26523 0.00010 0.00970 0.00225 0.01194 2.27717 D16 -3.13760 -0.00006 0.00039 0.00093 0.00131 -3.13629 D17 -0.00029 -0.00013 -0.00062 0.00063 -0.00002 -0.00031 D18 3.13706 -0.00003 -0.00228 -0.00062 -0.00289 3.13418 D19 -0.00093 -0.00002 -0.00103 -0.00163 -0.00266 -0.00359 D20 -0.00039 0.00004 -0.00132 -0.00031 -0.00163 -0.00202 D21 -3.13839 0.00005 -0.00008 -0.00132 -0.00140 -3.13979 D22 0.01064 -0.00009 -0.01210 0.00148 -0.01064 -0.00001 D23 -3.12736 -0.00008 -0.01086 0.00047 -0.01041 -3.13777 D24 -3.14097 0.00003 0.00330 0.00012 0.00338 -3.13759 D25 -0.01248 0.00008 0.01170 -0.00166 0.01006 -0.00241 D26 0.00128 0.00015 0.00374 -0.00140 0.00232 0.00360 D27 -3.14126 0.00003 -0.00041 0.00050 0.00008 -3.14119 D28 -0.00157 -0.00008 -0.00486 0.00180 -0.00302 -0.00459 D29 -3.14039 -0.00010 -0.00406 0.00126 -0.00276 3.14004 D30 3.14099 0.00004 -0.00058 -0.00015 -0.00072 3.14027 D31 0.00218 0.00002 0.00022 -0.00068 -0.00047 0.00171 D32 -0.01675 0.00006 0.00385 0.00082 0.00465 -0.01210 D33 3.12762 0.00004 0.00465 0.00028 0.00491 3.13253 D34 0.01728 -0.00007 -0.00753 0.00035 -0.00717 0.01011 D35 -3.13820 -0.00006 -0.00377 0.00119 -0.00256 -3.14076 D36 0.00093 -0.00001 0.00297 -0.00151 0.00146 0.00239 D37 3.14140 0.00001 0.00194 0.00004 0.00196 -3.13982 D38 3.13997 0.00001 0.00223 -0.00101 0.00122 3.14119 D39 -0.00275 0.00002 0.00120 0.00054 0.00173 -0.00102 D40 -0.01251 0.00000 -0.00149 0.00037 -0.00111 -0.01362 D41 3.13178 -0.00002 -0.00071 -0.00015 -0.00086 3.13092 D42 0.00007 0.00002 0.00019 0.00076 0.00092 0.00099 D43 3.13805 0.00001 -0.00106 0.00177 0.00069 3.13875 D44 -3.14037 0.00001 0.00124 -0.00082 0.00041 -3.13996 D45 -0.00239 0.00000 -0.00001 0.00019 0.00018 -0.00221 D46 -3.13599 0.00001 0.00067 0.00046 0.00113 -3.13486 D47 -1.06362 -0.00000 0.00038 0.00055 0.00093 -1.06269 D48 1.07497 0.00002 0.00095 0.00047 0.00142 1.07639 D49 -3.13434 0.00010 0.00110 0.00131 0.00241 -3.13193 D50 -0.00518 -0.00003 -0.00168 0.00107 -0.00060 -0.00578 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.228851 0.001800 NO RMS Displacement 0.049447 0.001200 NO Predicted change in Energy=-6.192377D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204601 0.023726 0.014190 2 6 0 -0.118951 0.037410 1.513856 3 6 0 1.072469 -0.084713 2.219007 4 6 0 1.133399 -0.076210 3.607969 5 6 0 -0.046497 0.055892 4.338197 6 6 0 -1.262089 0.182267 3.663136 7 6 0 -1.282326 0.172153 2.282113 8 1 0 -2.233789 0.268506 1.771207 9 1 0 -2.173038 0.286022 4.238175 10 8 0 -0.108359 0.075244 5.696848 11 6 0 1.099655 -0.063135 6.434411 12 1 0 0.812612 -0.026607 7.482795 13 1 0 1.585496 -1.020294 6.223848 14 1 0 1.792625 0.755549 6.219169 15 1 0 2.089791 -0.174698 4.096983 16 35 0 2.744319 -0.279391 1.281505 17 6 0 -0.171058 -1.364017 -0.600873 18 8 0 -0.144137 -1.284490 -1.955549 19 1 0 -0.132551 -2.195238 -2.289470 20 8 0 -0.183197 -2.411429 -0.013145 21 1 0 -1.136103 0.491867 -0.315154 22 1 0 0.600514 0.602207 -0.444054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502172 0.000000 3 C 2.550271 1.389832 0.000000 4 C 3.836076 2.442662 1.390323 0.000000 5 C 4.327015 2.825330 2.400587 1.393857 0.000000 6 C 3.802396 2.438678 2.758069 2.410024 1.396188 7 C 2.515352 1.400648 2.369604 2.766822 2.401722 8 H 2.695297 2.142936 3.355090 3.851037 3.379185 9 H 4.667504 3.420964 3.840286 3.385395 2.141294 10 O 5.683706 4.183177 3.676319 2.434814 1.360197 11 C 6.551936 5.070204 4.215547 2.826674 2.392060 12 H 7.537725 6.041534 5.270518 3.888398 3.260885 13 H 6.546318 5.119365 4.144546 2.817536 2.716111 14 H 6.559439 5.129310 4.150417 2.818646 2.722122 15 H 4.687516 3.405301 2.137717 1.078666 2.162194 16 Br 3.223987 2.890098 1.926628 2.837038 4.152642 17 C 1.518308 2.537478 3.336871 4.590687 5.140629 18 O 2.365367 3.712792 4.510711 5.834790 6.435635 19 H 3.199351 4.410237 5.121792 6.393176 7.000068 20 O 2.435403 2.886637 3.460175 4.505457 5.004052 21 H 1.093307 2.141590 3.410603 4.567740 4.799061 22 H 1.092171 2.161028 2.790430 4.142838 4.856646 6 7 8 9 10 6 C 0.000000 7 C 1.381208 0.000000 8 H 2.128623 1.084247 0.000000 9 H 1.082249 2.152327 2.467778 0.000000 10 O 2.340627 3.612202 4.468273 2.536741 0.000000 11 C 3.649387 4.792783 5.741717 3.956752 1.422128 12 H 4.351759 5.610290 6.479961 4.420340 2.012005 13 H 4.013993 5.018327 6.006160 4.447015 2.084965 14 H 4.024082 5.029521 6.019435 4.457722 2.085516 15 H 3.398639 3.845157 4.929402 4.289978 2.730184 16 Br 4.683652 4.173605 5.032053 5.765587 5.268662 17 C 4.665095 3.450557 3.542139 5.490623 6.460395 18 O 5.913612 4.623318 4.546114 6.704115 7.772345 19 H 6.508602 5.275025 5.193681 7.275327 8.302828 20 O 4.626695 3.626457 3.817184 5.413819 6.228417 21 H 3.992307 2.620954 2.368060 4.674443 6.113428 22 H 4.529310 3.340962 3.612757 5.451224 6.204102 11 12 13 14 15 11 C 0.000000 12 H 1.087583 0.000000 13 H 1.093861 1.780368 0.000000 14 H 1.093975 1.780153 1.787888 0.000000 15 H 2.540942 3.621717 2.343694 2.336095 0.000000 16 Br 5.413329 6.500107 5.130162 5.133941 2.892453 17 C 7.266515 8.252391 7.055527 7.406861 5.347502 18 O 8.569140 9.569743 8.364447 8.645162 6.546390 19 H 9.064783 10.054524 8.764061 9.209255 7.057490 20 O 6.980772 7.928943 6.630507 7.264666 5.202172 21 H 7.131849 8.054459 7.242395 7.165498 5.506147 22 H 6.928572 7.954579 6.932793 6.770760 4.841751 16 17 18 19 20 16 Br 0.000000 17 C 3.635820 0.000000 18 O 4.453304 1.357275 0.000000 19 H 4.969780 1.882490 0.970103 0.000000 20 O 3.846044 1.201101 2.245985 2.287128 0.000000 21 H 4.266361 2.111220 2.613491 3.482179 3.070565 22 H 2.889753 2.118007 2.529575 3.430545 3.143547 21 22 21 H 0.000000 22 H 1.744887 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 -1.838473 0.982908 -0.824876 2 6 0 -0.365552 0.878289 -0.549048 3 6 0 0.276276 -0.312549 -0.230306 4 6 0 1.640103 -0.390838 0.028241 5 6 0 2.409086 0.770376 -0.027298 6 6 0 1.798158 1.984728 -0.345821 7 6 0 0.440885 2.022393 -0.599054 8 1 0 -0.020627 2.972820 -0.842540 9 1 0 2.403246 2.881013 -0.388292 10 8 0 3.748029 0.814402 0.208141 11 6 0 4.418228 -0.392452 0.549877 12 1 0 5.460984 -0.120849 0.697278 13 1 0 4.019675 -0.819240 1.474830 14 1 0 4.345489 -1.129145 -0.255588 15 1 0 2.079605 -1.345794 0.269935 16 35 0 -0.719329 -1.958679 -0.125821 17 6 0 -2.705011 1.037585 0.420669 18 8 0 -4.020584 1.022644 0.087141 19 1 0 -4.520574 1.068084 0.917227 20 8 0 -2.325414 1.103388 1.558307 21 1 0 -2.052023 1.889586 -1.397284 22 1 0 -2.197698 0.151197 -1.434836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8597466 0.3896265 0.2906798 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1081.2189432769 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. NBasis= 431 RedAO= T EigKep= 1.97D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 7.97D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262036/Gau-389872.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999888 -0.012752 0.000315 0.007783 Ang= -1.71 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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) = -3148.37736587 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000537139 -0.000008661 -0.000215390 2 6 -0.000508681 -0.000133588 0.000480820 3 6 0.000688137 -0.000128143 -0.000665031 4 6 -0.000512996 -0.000051988 0.000592649 5 6 0.000559544 0.000051819 -0.000067438 6 6 -0.000172273 0.000011308 -0.000052585 7 6 -0.000032954 0.000077107 -0.000032683 8 1 0.000029820 -0.000004555 -0.000087802 9 1 -0.000014671 -0.000001973 -0.000029469 10 8 0.000057924 0.000019539 0.000075055 11 6 -0.000029789 -0.000013396 -0.000065495 12 1 -0.000015922 -0.000000406 -0.000003843 13 1 0.000012471 0.000005887 -0.000005701 14 1 0.000007753 0.000000466 -0.000004837 15 1 0.000115907 -0.000020345 0.000051978 16 35 -0.000321185 0.000254024 0.000147686 17 6 0.000047631 0.000021785 -0.000098398 18 8 0.000095339 0.000018365 -0.000008915 19 1 -0.000041093 0.000012077 0.000034336 20 8 -0.000243820 -0.000052387 -0.000000986 21 1 -0.000118173 -0.000039640 -0.000060438 22 1 -0.000140110 -0.000017295 0.000016487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688137 RMS 0.000217098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384111 RMS 0.000107764 Search for a local minimum. Step number 14 out of a maximum of 122 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 12 13 14 DE= -4.04D-05 DEPred=-6.19D-05 R= 6.53D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 1.6971D+00 8.6918D-01 Trust test= 6.53D-01 RLast= 2.90D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 -1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00151 0.00358 0.01253 0.01428 0.01432 Eigenvalues --- 0.01795 0.01866 0.02153 0.02162 0.02167 Eigenvalues --- 0.02188 0.02218 0.02235 0.03122 0.03841 Eigenvalues --- 0.05063 0.05382 0.08662 0.09882 0.10069 Eigenvalues --- 0.10677 0.11193 0.13493 0.14409 0.16000 Eigenvalues --- 0.16000 0.16006 0.16009 0.16031 0.16219 Eigenvalues --- 0.20836 0.22256 0.22997 0.23995 0.25004 Eigenvalues --- 0.25048 0.25097 0.28762 0.29235 0.30617 Eigenvalues --- 0.32590 0.34162 0.34310 0.34326 0.34818 Eigenvalues --- 0.35061 0.35551 0.35662 0.35941 0.42086 Eigenvalues --- 0.42805 0.44586 0.45348 0.47090 0.47785 Eigenvalues --- 0.53093 0.53347 0.54215 0.64807 1.03981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.89732127D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.66857 0.58831 -0.25661 -0.34591 0.80404 RFO-DIIS coefs: -0.25678 -0.20162 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04128692 RMS(Int)= 0.00084455 Iteration 2 RMS(Cart)= 0.00105808 RMS(Int)= 0.00001811 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83869 0.00033 -0.00048 0.00142 0.00094 2.83963 R2 2.86919 0.00003 0.00000 -0.00028 -0.00027 2.86891 R3 2.06605 0.00010 0.00035 0.00035 0.00070 2.06675 R4 2.06390 -0.00012 -0.00007 -0.00095 -0.00102 2.06289 R5 2.62640 0.00018 0.00037 -0.00046 -0.00009 2.62631 R6 2.64684 -0.00009 0.00219 -0.00149 0.00070 2.64754 R7 5.46149 0.00000 0.00429 -0.00073 0.00356 5.46506 R8 2.62733 0.00038 0.00284 -0.00131 0.00153 2.62886 R9 3.64080 -0.00038 0.00039 -0.00026 0.00014 3.64094 R10 2.63401 -0.00038 -0.00102 -0.00026 -0.00129 2.63272 R11 2.03838 0.00013 -0.00003 0.00028 0.00025 2.03863 R12 5.36122 0.00001 0.00219 -0.00337 -0.00118 5.36004 R13 2.63841 0.00032 -0.00011 0.00103 0.00093 2.63934 R14 2.57040 -0.00001 -0.00043 0.00024 -0.00019 2.57021 R15 2.61010 0.00008 -0.00192 0.00119 -0.00073 2.60937 R16 2.04516 -0.00000 0.00011 -0.00011 0.00000 2.04516 R17 2.04893 0.00001 -0.00032 0.00024 -0.00008 2.04885 R18 2.68743 -0.00006 -0.00014 -0.00009 -0.00023 2.68720 R19 2.05523 0.00000 -0.00003 0.00002 -0.00001 2.05522 R20 2.06710 0.00000 0.00003 -0.00000 0.00003 2.06712 R21 2.06731 0.00001 0.00003 0.00000 0.00003 2.06734 R22 2.56488 -0.00002 -0.00025 0.00007 -0.00018 2.56470 R23 2.26975 0.00005 0.00006 0.00017 0.00023 2.26998 R24 1.83323 -0.00002 0.00004 -0.00004 -0.00001 1.83322 A1 1.99488 0.00020 0.00087 -0.00029 0.00058 1.99546 A2 1.92348 0.00006 -0.00061 0.00115 0.00055 1.92402 A3 1.95198 -0.00011 0.00028 -0.00020 0.00008 1.95206 A4 1.86310 -0.00023 -0.00083 -0.00136 -0.00219 1.86091 A5 1.87325 0.00005 0.00047 0.00092 0.00139 1.87463 A6 1.84927 0.00001 -0.00030 -0.00028 -0.00058 1.84869 A7 2.15867 -0.00027 0.00505 -0.00384 0.00120 2.15987 A8 2.09567 0.00015 -0.00492 0.00352 -0.00140 2.09427 A9 1.54602 -0.00015 0.00651 -0.00392 0.00259 1.54861 A10 2.02883 0.00012 -0.00011 0.00032 0.00021 2.02904 A11 2.64148 -0.00001 -0.00157 0.00040 -0.00118 2.64030 A12 2.14587 -0.00017 -0.00213 0.00139 -0.00074 2.14513 A13 2.07929 0.00007 0.00144 -0.00102 0.00041 2.07970 A14 2.08427 -0.00006 0.00117 -0.00135 -0.00019 2.08408 A15 2.11963 -0.00001 -0.00259 0.00237 -0.00022 2.11941 A16 2.73142 -0.00003 0.00132 -0.00009 0.00122 2.73264 A17 1.43212 0.00004 0.00128 -0.00228 -0.00100 1.43113 A18 2.08550 0.00003 -0.00001 0.00012 0.00011 2.08561 A19 2.16898 -0.00012 -0.00039 0.00013 -0.00027 2.16871 A20 2.02870 0.00008 0.00040 -0.00024 0.00016 2.02886 A21 2.08924 0.00001 -0.00028 0.00013 -0.00015 2.08909 A22 2.07672 0.00003 -0.00026 0.00040 0.00014 2.07686 A23 2.11722 -0.00004 0.00053 -0.00053 0.00001 2.11723 A24 2.13763 -0.00006 0.00110 -0.00094 0.00016 2.13779 A25 2.07027 -0.00006 -0.00106 0.00031 -0.00075 2.06953 A26 2.07528 0.00013 -0.00005 0.00063 0.00059 2.07586 A27 2.06920 -0.00012 -0.00043 -0.00040 -0.00082 2.06838 A28 1.84677 -0.00002 -0.00021 0.00004 -0.00017 1.84660 A29 1.94184 0.00001 -0.00002 0.00007 0.00005 1.94189 A30 1.94251 0.00000 -0.00007 0.00005 -0.00001 1.94249 A31 1.90940 0.00001 0.00004 0.00004 0.00008 1.90948 A32 1.90891 0.00001 0.00010 0.00003 0.00013 1.90904 A33 1.91305 -0.00001 0.00015 -0.00022 -0.00007 1.91298 A34 0.88107 0.00006 -0.00054 0.00039 -0.00016 0.88092 A35 1.92966 -0.00003 -0.00044 0.00035 -0.00020 1.92946 A36 2.21256 0.00004 0.00070 -0.00023 0.00036 2.21292 A37 2.14086 -0.00000 0.00003 -0.00012 -0.00019 2.14066 A38 1.86375 -0.00005 0.00014 -0.00025 -0.00011 1.86364 D1 1.40933 0.00015 0.07777 0.00062 0.07840 1.48772 D2 -1.72645 0.00014 0.07570 0.00055 0.07626 -1.65020 D3 1.41158 0.00018 0.07681 0.00054 0.07734 1.48892 D4 -2.77591 0.00002 0.07685 -0.00050 0.07636 -2.69955 D5 0.37150 0.00002 0.07478 -0.00056 0.07422 0.44571 D6 -2.77365 0.00006 0.07588 -0.00058 0.07530 -2.69835 D7 -0.72364 0.00001 0.07627 -0.00023 0.07604 -0.64760 D8 2.42376 0.00000 0.07420 -0.00030 0.07390 2.49766 D9 -0.72139 0.00004 0.07531 -0.00031 0.07498 -0.64640 D10 -3.05608 0.00004 0.01420 0.00104 0.01524 -3.04084 D11 0.10175 0.00014 0.01594 0.00124 0.01718 0.11893 D12 1.09578 0.00002 0.01501 0.00075 0.01576 1.11154 D13 -2.02957 0.00011 0.01676 0.00095 0.01770 -2.01188 D14 -0.88065 0.00008 0.01553 0.00128 0.01681 -0.86385 D15 2.27717 0.00018 0.01727 0.00148 0.01875 2.29592 D16 -3.13629 -0.00004 -0.00206 -0.00020 -0.00228 -3.13857 D17 -0.00031 -0.00003 -0.00009 -0.00013 -0.00022 -0.00052 D18 3.13418 0.00002 0.00223 0.00039 0.00259 3.13677 D19 -0.00359 0.00003 0.00305 0.00019 0.00322 -0.00036 D20 -0.00202 0.00001 0.00026 0.00034 0.00061 -0.00142 D21 -3.13979 0.00002 0.00108 0.00014 0.00123 -3.13855 D22 -0.00001 -0.00007 -0.00010 0.00043 0.00033 0.00032 D23 -3.13777 -0.00006 0.00072 0.00023 0.00095 -3.13681 D24 -3.13759 -0.00000 -0.00161 -0.00014 -0.00176 -3.13936 D25 -0.00241 0.00007 0.00036 -0.00016 0.00020 -0.00222 D26 0.00360 0.00004 -0.00022 -0.00013 -0.00036 0.00324 D27 -3.14119 0.00001 0.00041 -0.00017 0.00024 -3.14094 D28 -0.00459 -0.00003 0.00037 0.00019 0.00057 -0.00402 D29 3.14004 -0.00003 0.00048 -0.00005 0.00043 3.14047 D30 3.14027 0.00000 -0.00029 0.00024 -0.00005 3.14022 D31 0.00171 0.00000 -0.00019 0.00000 -0.00018 0.00153 D32 -0.01210 0.00005 0.00126 0.00048 0.00174 -0.01036 D33 3.13253 0.00005 0.00137 0.00024 0.00161 3.13414 D34 0.01011 -0.00007 -0.00109 -0.00038 -0.00148 0.00863 D35 -3.14076 -0.00002 0.00023 -0.00017 0.00006 -3.14070 D36 0.00239 0.00001 -0.00021 0.00001 -0.00020 0.00220 D37 -3.13982 0.00000 -0.00057 -0.00022 -0.00080 -3.14062 D38 3.14119 0.00001 -0.00031 0.00024 -0.00007 3.14111 D39 -0.00102 0.00000 -0.00067 -0.00000 -0.00067 -0.00170 D40 -0.01362 -0.00000 0.00030 0.00013 0.00043 -0.01319 D41 3.13092 -0.00001 0.00041 -0.00011 0.00030 3.13122 D42 0.00099 -0.00000 -0.00011 -0.00029 -0.00041 0.00058 D43 3.13875 -0.00001 -0.00094 -0.00010 -0.00104 3.13770 D44 -3.13996 0.00001 0.00025 -0.00005 0.00020 -3.13976 D45 -0.00221 0.00000 -0.00057 0.00015 -0.00043 -0.00264 D46 -3.13486 0.00000 -0.00018 0.00006 -0.00012 -3.13497 D47 -1.06269 0.00001 -0.00027 0.00017 -0.00010 -1.06279 D48 1.07639 0.00000 -0.00014 -0.00003 -0.00017 1.07623 D49 -3.13193 0.00008 0.00340 -0.00007 0.00333 -3.12859 D50 -0.00578 -0.00001 0.00176 -0.00027 0.00149 -0.00429 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.235920 0.001800 NO RMS Displacement 0.041364 0.001200 NO Predicted change in Energy=-1.378025D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174388 0.024626 0.012034 2 6 0 -0.096738 0.033129 1.512671 3 6 0 1.092482 -0.066781 2.224902 4 6 0 1.143648 -0.060577 3.615082 5 6 0 -0.042784 0.046206 4.337523 6 6 0 -1.256784 0.149566 3.654712 7 6 0 -1.267810 0.142154 2.273955 8 1 0 -2.217421 0.219402 1.756493 9 1 0 -2.173419 0.233040 4.223991 10 8 0 -0.113449 0.061301 5.695696 11 6 0 1.093053 -0.054007 6.439440 12 1 0 0.799519 -0.025607 7.486272 13 1 0 1.599504 -1.000588 6.229552 14 1 0 1.770339 0.779100 6.229598 15 1 0 2.098661 -0.140789 4.110384 16 35 0 2.775960 -0.224695 1.301244 17 6 0 -0.216382 -1.362171 -0.604284 18 8 0 -0.157799 -1.283881 -1.957938 19 1 0 -0.200224 -2.193241 -2.293138 20 8 0 -0.308040 -2.407098 -0.018912 21 1 0 -1.077029 0.543364 -0.323041 22 1 0 0.663282 0.558168 -0.441072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502669 0.000000 3 C 2.551490 1.389784 0.000000 4 C 3.837504 2.442841 1.391135 0.000000 5 C 4.327544 2.825397 2.400991 1.393177 0.000000 6 C 3.802144 2.438771 2.758661 2.409939 1.396678 7 C 2.515089 1.401017 2.370029 2.766741 2.401709 8 H 2.693521 2.142765 3.355110 3.850912 3.379461 9 H 4.666920 3.421085 3.840880 3.385250 2.141823 10 O 5.684107 4.183153 3.676558 2.433948 1.360094 11 C 6.551652 5.069147 4.214558 2.824819 2.391281 12 H 7.537589 6.040748 5.269681 3.886613 3.260254 13 H 6.546395 5.118083 4.143222 2.815471 2.715265 14 H 6.558147 5.127558 4.148806 2.816646 2.721120 15 H 4.689412 3.405604 2.138438 1.078799 2.161560 16 Br 3.229362 2.891984 1.926702 2.836411 4.151830 17 C 1.518163 2.538243 3.375716 4.620269 5.141509 18 O 2.365007 3.712597 4.532184 5.852247 6.435463 19 H 3.198972 4.410399 5.158063 6.423497 7.000398 20 O 2.435591 2.888789 3.531749 4.562837 5.006754 21 H 1.093675 2.142697 3.401628 4.561246 4.799759 22 H 1.091633 2.161114 2.771677 4.131100 4.857531 6 7 8 9 10 6 C 0.000000 7 C 1.380821 0.000000 8 H 2.128600 1.084202 0.000000 9 H 1.082251 2.151982 2.467928 0.000000 10 O 2.341072 3.612118 4.468670 2.537497 0.000000 11 C 3.649368 4.792017 5.741427 3.957330 1.422005 12 H 4.352002 5.609835 6.480149 4.421283 2.011772 13 H 4.013856 5.017380 6.005460 4.447367 2.084903 14 H 4.023658 5.028236 6.018651 4.458012 2.085412 15 H 3.398669 3.845212 4.929412 4.289910 2.729008 16 Br 4.684219 4.175263 5.033719 5.766136 5.267038 17 C 4.637547 3.413614 3.475456 5.448572 6.459614 18 O 5.896133 4.601590 4.505430 6.676827 7.771075 19 H 6.479351 5.239480 5.127323 7.228645 8.301323 20 O 4.575168 3.560490 3.700851 5.334060 6.227970 21 H 4.001239 2.634722 2.393723 4.687630 6.114415 22 H 4.541923 3.357612 3.639025 5.469497 6.205652 11 12 13 14 15 11 C 0.000000 12 H 1.087578 0.000000 13 H 1.093875 1.780424 0.000000 14 H 1.093991 1.780246 1.787869 0.000000 15 H 2.538362 3.619068 2.340787 2.333465 0.000000 16 Br 5.409471 6.496194 5.125844 5.129089 2.890855 17 C 7.282855 8.262903 7.080219 7.431961 5.392522 18 O 8.578648 9.575637 8.378745 8.660795 6.574406 19 H 9.083327 10.066528 8.791911 9.238775 7.106513 20 O 7.015014 7.951477 6.682836 7.315422 5.289561 21 H 7.127220 8.051742 7.244591 7.148438 5.496211 22 H 6.921049 7.949978 6.914005 6.765518 4.823340 16 17 18 19 20 16 Br 0.000000 17 C 3.725453 0.000000 18 O 4.511218 1.357181 0.000000 19 H 5.064822 1.882330 0.970100 0.000000 20 O 4.002094 1.201222 2.245887 2.286802 0.000000 21 H 4.251322 2.109710 2.618530 3.484118 3.064158 22 H 2.848148 2.118525 2.523530 3.427249 3.148728 21 22 21 H 0.000000 22 H 1.744372 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 -1.862089 0.908737 -0.835071 2 6 0 -0.387102 0.838683 -0.556650 3 6 0 0.281114 -0.333700 -0.224226 4 6 0 1.647445 -0.377763 0.033562 5 6 0 2.389917 0.798935 -0.037562 6 6 0 1.751516 1.995867 -0.369990 7 6 0 0.393783 2.000094 -0.621404 8 1 0 -0.089906 2.936752 -0.874803 9 1 0 2.336257 2.904958 -0.423817 10 8 0 3.727780 0.875313 0.195132 11 6 0 4.423897 -0.312794 0.549986 12 1 0 5.460785 -0.017188 0.692485 13 1 0 4.035762 -0.737046 1.480536 14 1 0 4.365727 -1.060357 -0.246620 15 1 0 2.108752 -1.319667 0.286188 16 35 0 -0.673946 -2.002274 -0.098112 17 6 0 -2.725637 1.066585 0.403552 18 8 0 -4.041521 0.994234 0.079274 19 1 0 -4.539887 1.112941 0.903066 20 8 0 -2.344364 1.250937 1.527643 21 1 0 -2.084805 1.761594 -1.482494 22 1 0 -2.216825 0.025856 -1.370184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8378719 0.3908733 0.2883905 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1078.5114676691 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. NBasis= 431 RedAO= T EigKep= 1.91D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 7.87D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262036/Gau-389872.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999907 0.012051 -0.000198 -0.006327 Ang= 1.56 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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) = -3148.37736693 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000434370 0.000091807 -0.000122342 2 6 -0.000379562 0.000052736 0.000248699 3 6 0.000295553 -0.000106012 -0.000257288 4 6 -0.000159502 -0.000077018 0.000158157 5 6 0.000178223 0.000061902 -0.000077895 6 6 -0.000072949 -0.000075975 -0.000000572 7 6 0.000091422 0.000041256 -0.000045775 8 1 0.000002382 0.000040827 -0.000052127 9 1 -0.000000359 0.000007049 -0.000012855 10 8 0.000031872 0.000022917 0.000035875 11 6 -0.000026593 -0.000006469 0.000064246 12 1 0.000014472 -0.000002394 0.000009767 13 1 0.000002740 0.000008071 0.000003996 14 1 -0.000002068 -0.000002199 0.000009604 15 1 0.000032494 0.000000652 -0.000033007 16 35 -0.000278811 0.000004081 -0.000009143 17 6 0.000138284 0.000080684 -0.000052917 18 8 0.000063725 -0.000036784 -0.000035630 19 1 -0.000030718 0.000002546 -0.000002222 20 8 -0.000048005 -0.000034864 0.000103510 21 1 -0.000123168 -0.000092055 0.000028968 22 1 -0.000163801 0.000019242 0.000038949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434370 RMS 0.000116980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298351 RMS 0.000072964 Search for a local minimum. Step number 15 out of a maximum of 122 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 9 11 12 13 14 15 DE= -1.06D-06 DEPred=-1.38D-05 R= 7.67D-02 Trust test= 7.67D-02 RLast= 2.32D-01 DXMaxT set to 5.05D-01 ITU= -1 1 1 1 1 1 -1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00168 0.00361 0.01303 0.01421 0.01431 Eigenvalues --- 0.01793 0.01869 0.02153 0.02162 0.02167 Eigenvalues --- 0.02187 0.02218 0.02235 0.03142 0.03845 Eigenvalues --- 0.05025 0.05383 0.09026 0.09898 0.10072 Eigenvalues --- 0.10678 0.11802 0.13533 0.15245 0.16000 Eigenvalues --- 0.16000 0.16002 0.16010 0.16036 0.16223 Eigenvalues --- 0.22202 0.22663 0.23668 0.24094 0.25000 Eigenvalues --- 0.25107 0.25307 0.28278 0.28888 0.30627 Eigenvalues --- 0.32540 0.34158 0.34309 0.34324 0.34990 Eigenvalues --- 0.35064 0.35575 0.35673 0.35940 0.42135 Eigenvalues --- 0.42713 0.45155 0.45755 0.47133 0.47994 Eigenvalues --- 0.53093 0.53344 0.53840 0.64728 1.04056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.84649985D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82970 0.47941 -0.26092 -0.07148 -0.06721 RFO-DIIS coefs: 0.28309 -0.11111 -0.08148 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01355508 RMS(Int)= 0.00007080 Iteration 2 RMS(Cart)= 0.00011737 RMS(Int)= 0.00000820 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83963 0.00003 -0.00129 0.00108 -0.00021 2.83942 R2 2.86891 -0.00002 0.00049 -0.00028 0.00022 2.86913 R3 2.06675 0.00005 -0.00044 0.00031 -0.00013 2.06661 R4 2.06289 -0.00013 0.00113 -0.00082 0.00031 2.06320 R5 2.62631 0.00005 0.00084 -0.00046 0.00038 2.62669 R6 2.64754 -0.00014 0.00123 -0.00118 0.00005 2.64759 R7 5.46506 -0.00014 -0.00049 -0.00080 -0.00129 5.46377 R8 2.62886 0.00007 0.00161 -0.00118 0.00044 2.62930 R9 3.64094 -0.00016 -0.00024 -0.00031 -0.00054 3.64040 R10 2.63272 -0.00007 0.00015 -0.00019 -0.00004 2.63268 R11 2.03863 0.00001 -0.00013 0.00019 0.00006 2.03869 R12 5.36004 0.00003 0.00532 -0.00320 0.00212 5.36216 R13 2.63934 0.00013 -0.00096 0.00079 -0.00017 2.63917 R14 2.57021 0.00012 -0.00013 0.00016 0.00003 2.57024 R15 2.60937 0.00005 -0.00104 0.00096 -0.00008 2.60930 R16 2.04516 -0.00001 0.00013 -0.00011 0.00003 2.04519 R17 2.04885 0.00003 -0.00020 0.00019 -0.00000 2.04884 R18 2.68720 0.00004 0.00012 -0.00008 0.00003 2.68723 R19 2.05522 0.00001 -0.00001 0.00001 0.00000 2.05523 R20 2.06712 -0.00001 -0.00002 0.00000 -0.00001 2.06711 R21 2.06734 -0.00001 -0.00002 0.00001 -0.00001 2.06734 R22 2.56470 0.00004 -0.00002 0.00006 0.00003 2.56474 R23 2.26998 0.00008 -0.00025 0.00017 -0.00008 2.26990 R24 1.83322 -0.00000 0.00003 -0.00004 -0.00001 1.83322 A1 1.99546 -0.00019 0.00061 -0.00055 0.00006 1.99552 A2 1.92402 0.00003 -0.00153 0.00090 -0.00062 1.92340 A3 1.95206 0.00006 0.00043 -0.00013 0.00030 1.95236 A4 1.86091 0.00006 0.00054 -0.00083 -0.00028 1.86062 A5 1.87463 0.00006 -0.00046 0.00071 0.00024 1.87488 A6 1.84869 -0.00001 0.00043 -0.00012 0.00031 1.84900 A7 2.15987 -0.00030 0.00290 -0.00306 -0.00016 2.15971 A8 2.09427 0.00023 -0.00294 0.00288 -0.00006 2.09421 A9 1.54861 -0.00030 0.00261 -0.00314 -0.00052 1.54809 A10 2.02904 0.00007 0.00004 0.00017 0.00022 2.02926 A11 2.64030 0.00007 0.00034 0.00025 0.00058 2.64088 A12 2.14513 -0.00004 -0.00201 0.00133 -0.00068 2.14445 A13 2.07970 0.00002 0.00137 -0.00096 0.00041 2.08011 A14 2.08408 -0.00006 0.00138 -0.00104 0.00034 2.08441 A15 2.11941 0.00004 -0.00275 0.00200 -0.00074 2.11866 A16 2.73264 -0.00004 -0.00044 -0.00010 -0.00054 2.73210 A17 1.43113 0.00001 0.00320 -0.00191 0.00129 1.43242 A18 2.08561 -0.00003 -0.00013 0.00011 -0.00002 2.08559 A19 2.16871 0.00009 -0.00008 0.00001 -0.00006 2.16865 A20 2.02886 -0.00005 0.00021 -0.00013 0.00008 2.02894 A21 2.08909 0.00002 -0.00020 0.00016 -0.00005 2.08904 A22 2.07686 0.00000 -0.00022 0.00023 0.00002 2.07688 A23 2.11723 -0.00002 0.00042 -0.00039 0.00003 2.11726 A24 2.13779 -0.00003 0.00094 -0.00081 0.00012 2.13791 A25 2.06953 -0.00003 -0.00061 0.00036 -0.00025 2.06927 A26 2.07586 0.00006 -0.00033 0.00046 0.00013 2.07599 A27 2.06838 0.00020 0.00090 -0.00051 0.00039 2.06877 A28 1.84660 0.00002 -0.00005 0.00005 -0.00000 1.84659 A29 1.94189 0.00000 -0.00004 0.00005 0.00001 1.94190 A30 1.94249 0.00000 -0.00001 0.00002 0.00001 1.94251 A31 1.90948 -0.00001 -0.00005 0.00004 -0.00001 1.90946 A32 1.90904 -0.00001 -0.00008 0.00004 -0.00005 1.90900 A33 1.91298 -0.00001 0.00022 -0.00018 0.00004 1.91302 A34 0.88092 0.00002 -0.00047 0.00039 -0.00009 0.88083 A35 1.92946 0.00011 -0.00025 0.00035 0.00006 1.92951 A36 2.21292 -0.00014 0.00016 -0.00032 -0.00020 2.21271 A37 2.14066 0.00003 0.00020 -0.00003 0.00012 2.14079 A38 1.86364 0.00000 0.00027 -0.00029 -0.00001 1.86362 D1 1.48772 -0.00008 -0.02590 0.00017 -0.02572 1.46200 D2 -1.65020 -0.00006 -0.02599 0.00059 -0.02540 -1.67560 D3 1.48892 -0.00007 -0.02433 0.00010 -0.02423 1.46469 D4 -2.69955 -0.00010 -0.02590 -0.00061 -0.02650 -2.72605 D5 0.44571 -0.00008 -0.02599 -0.00019 -0.02618 0.41954 D6 -2.69835 -0.00009 -0.02433 -0.00068 -0.02501 -2.72336 D7 -0.64760 -0.00005 -0.02608 -0.00025 -0.02633 -0.67393 D8 2.49766 -0.00004 -0.02617 0.00016 -0.02601 2.47165 D9 -0.64640 -0.00005 -0.02451 -0.00033 -0.02484 -0.67124 D10 -3.04084 0.00001 0.00556 0.00093 0.00649 -3.03435 D11 0.11893 0.00003 0.00703 0.00094 0.00797 0.12690 D12 1.11154 0.00005 0.00671 0.00073 0.00744 1.11898 D13 -2.01188 0.00006 0.00818 0.00074 0.00892 -2.00296 D14 -0.86385 0.00000 0.00618 0.00093 0.00711 -0.85674 D15 2.29592 0.00001 0.00765 0.00094 0.00859 2.30451 D16 -3.13857 0.00001 0.00031 0.00004 0.00035 -3.13822 D17 -0.00052 -0.00000 0.00038 -0.00035 0.00003 -0.00049 D18 3.13677 -0.00002 -0.00074 0.00009 -0.00067 3.13610 D19 -0.00036 -0.00003 -0.00054 -0.00020 -0.00076 -0.00112 D20 -0.00142 -0.00000 -0.00085 0.00048 -0.00037 -0.00179 D21 -3.13855 -0.00001 -0.00065 0.00019 -0.00046 -3.13901 D22 0.00032 0.00000 -0.00420 0.00110 -0.00309 -0.00277 D23 -3.13681 -0.00001 -0.00399 0.00082 -0.00318 -3.13999 D24 -3.13936 0.00001 0.00098 -0.00001 0.00096 -3.13840 D25 -0.00222 -0.00001 0.00394 -0.00089 0.00306 0.00084 D26 0.00324 -0.00001 0.00050 -0.00006 0.00043 0.00367 D27 -3.14094 0.00000 0.00011 -0.00009 0.00002 -3.14092 D28 -0.00402 0.00002 -0.00094 0.00037 -0.00057 -0.00459 D29 3.14047 0.00001 -0.00072 0.00010 -0.00061 3.13986 D30 3.14022 0.00001 -0.00056 0.00040 -0.00015 3.14006 D31 0.00153 -0.00000 -0.00034 0.00013 -0.00020 0.00132 D32 -0.01036 0.00002 0.00189 0.00020 0.00209 -0.00827 D33 3.13414 0.00001 0.00210 -0.00006 0.00204 3.13618 D34 0.00863 -0.00001 -0.00282 0.00015 -0.00268 0.00595 D35 -3.14070 0.00001 -0.00074 -0.00001 -0.00075 -3.14145 D36 0.00220 -0.00002 0.00049 -0.00025 0.00025 0.00244 D37 -3.14062 0.00000 0.00075 -0.00029 0.00046 -3.14016 D38 3.14111 -0.00001 0.00029 -0.00000 0.00029 3.14140 D39 -0.00170 0.00001 0.00055 -0.00005 0.00050 -0.00119 D40 -0.01319 0.00000 -0.00044 0.00014 -0.00030 -0.01348 D41 3.13122 -0.00000 -0.00023 -0.00012 -0.00034 3.13088 D42 0.00058 0.00001 0.00043 -0.00019 0.00024 0.00082 D43 3.13770 0.00002 0.00022 0.00010 0.00032 3.13803 D44 -3.13976 -0.00001 0.00016 -0.00014 0.00002 -3.13974 D45 -0.00264 0.00000 -0.00004 0.00015 0.00010 -0.00254 D46 -3.13497 0.00000 0.00042 0.00004 0.00047 -3.13451 D47 -1.06279 0.00001 0.00031 0.00014 0.00046 -1.06234 D48 1.07623 0.00001 0.00056 -0.00004 0.00052 1.07675 D49 -3.12859 0.00003 0.00158 -0.00003 0.00155 -3.12704 D50 -0.00429 0.00002 0.00018 -0.00004 0.00014 -0.00415 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.056840 0.001800 NO RMS Displacement 0.013546 0.001200 NO Predicted change in Energy=-1.227213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185748 0.024048 0.012859 2 6 0 -0.104275 0.034182 1.513171 3 6 0 1.086279 -0.073163 2.222477 4 6 0 1.140237 -0.065633 3.612775 5 6 0 -0.043736 0.049684 4.337889 6 6 0 -1.258504 0.160813 3.657854 7 6 0 -1.272729 0.152245 2.277173 8 1 0 -2.222864 0.235884 1.761676 9 1 0 -2.173215 0.251325 4.229176 10 8 0 -0.111051 0.066111 5.696233 11 6 0 1.096098 -0.057285 6.437660 12 1 0 0.804808 -0.026605 7.485056 13 1 0 1.595630 -1.007370 6.227054 14 1 0 1.778656 0.771123 6.226321 15 1 0 2.095512 -0.151814 4.106636 16 35 0 2.765599 -0.240003 1.293427 17 6 0 -0.203615 -1.363434 -0.603369 18 8 0 -0.141877 -1.284491 -1.956864 19 1 0 -0.170145 -2.194413 -2.292020 20 8 0 -0.281933 -2.409391 -0.017989 21 1 0 -1.099267 0.525270 -0.319153 22 1 0 0.640321 0.573538 -0.442877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502557 0.000000 3 C 2.551453 1.389984 0.000000 4 C 3.837405 2.442767 1.391365 0.000000 5 C 4.327437 2.825409 2.401457 1.393155 0.000000 6 C 3.802038 2.438840 2.759177 2.409827 1.396588 7 C 2.514971 1.401044 2.370383 2.766534 2.401560 8 H 2.693154 2.142630 3.355335 3.850705 3.379370 9 H 4.666799 3.421162 3.841410 3.385170 2.141765 10 O 5.684021 4.183189 3.676952 2.433902 1.360110 11 C 6.551932 5.069502 4.215224 2.825242 2.391590 12 H 7.537738 6.040988 5.270307 3.886978 3.260445 13 H 6.546247 5.118125 4.143528 2.815796 2.715480 14 H 6.559278 5.128576 4.150057 2.817510 2.721721 15 H 4.689785 3.405836 2.138877 1.078831 2.161125 16 Br 3.228006 2.891304 1.926418 2.837530 4.152714 17 C 1.518277 2.538295 3.363634 4.611518 5.141838 18 O 2.365165 3.712338 4.521346 5.843826 6.435337 19 H 3.199106 4.410267 5.143830 6.412130 7.000546 20 O 2.435534 2.889128 3.514207 4.549529 5.007740 21 H 1.093605 2.142099 3.405086 4.563398 4.798788 22 H 1.091798 2.161354 2.778706 4.136033 4.857785 6 7 8 9 10 6 C 0.000000 7 C 1.380780 0.000000 8 H 2.128642 1.084200 0.000000 9 H 1.082266 2.151978 2.468048 0.000000 10 O 2.341070 3.612047 4.468704 2.537534 0.000000 11 C 3.649526 4.792170 5.741627 3.957404 1.422023 12 H 4.351994 5.609829 6.480183 4.421155 2.011785 13 H 4.013916 5.017345 6.005512 4.447473 2.084920 14 H 4.024158 5.028890 6.019278 4.458258 2.085433 15 H 3.398317 3.845053 4.929251 4.289471 2.728228 16 Br 4.684503 4.174890 5.032940 5.766447 5.268161 17 C 4.646950 3.426050 3.496946 5.462625 6.460430 18 O 5.904304 4.611952 4.524333 6.689705 7.771420 19 H 6.490964 5.253573 5.152907 7.247063 8.302147 20 O 4.590366 3.579305 3.732546 5.356750 6.229739 21 H 3.996844 2.628715 2.382450 4.681421 6.113286 22 H 4.537826 3.352002 3.629310 5.463322 6.205700 11 12 13 14 15 11 C 0.000000 12 H 1.087580 0.000000 13 H 1.093869 1.780412 0.000000 14 H 1.093987 1.780214 1.787886 0.000000 15 H 2.537998 3.618745 2.340519 2.333512 0.000000 16 Br 5.411446 6.498193 5.128192 5.131265 2.893257 17 C 7.278143 8.259942 7.072393 7.424985 5.379420 18 O 8.573601 9.572269 8.370916 8.653237 6.561623 19 H 9.076233 10.061866 8.780755 9.227913 7.088597 20 O 7.007623 7.946972 6.670193 7.304321 5.268911 21 H 7.128360 8.052064 7.243223 7.154447 5.500242 22 H 6.924410 7.952317 6.920973 6.768534 4.831333 16 17 18 19 20 16 Br 0.000000 17 C 3.698129 0.000000 18 O 4.484279 1.357200 0.000000 19 H 5.029288 1.882336 0.970097 0.000000 20 O 3.964026 1.201178 2.245941 2.286904 0.000000 21 H 4.257140 2.109545 2.621818 3.485994 3.061204 22 H 2.862413 2.118926 2.521162 3.426038 3.151023 21 22 21 H 0.000000 22 H 1.744650 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 -1.853931 0.933311 -0.832825 2 6 0 -0.379620 0.850854 -0.554822 3 6 0 0.279067 -0.327772 -0.224629 4 6 0 1.645247 -0.382562 0.033147 5 6 0 2.396873 0.788457 -0.035081 6 6 0 1.768008 1.990915 -0.365355 7 6 0 0.410483 2.006174 -0.617241 8 1 0 -0.065896 2.946935 -0.869276 9 1 0 2.359881 2.895503 -0.417371 10 8 0 3.735157 0.853873 0.198621 11 6 0 4.422141 -0.340044 0.551842 12 1 0 5.461044 -0.052376 0.695921 13 1 0 4.029986 -0.763219 1.481189 14 1 0 4.359289 -1.085598 -0.246285 15 1 0 2.099822 -1.328240 0.284007 16 35 0 -0.689967 -1.988489 -0.105982 17 6 0 -2.718550 1.060461 0.408719 18 8 0 -4.034142 0.993099 0.082112 19 1 0 -4.533173 1.092965 0.907995 20 8 0 -2.338109 1.220654 1.536739 21 1 0 -2.072502 1.804662 -1.456480 22 1 0 -2.211185 0.066705 -1.392636 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8445055 0.3903987 0.2890711 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1079.2376680082 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. NBasis= 431 RedAO= T EigKep= 1.93D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 7.92D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262036/Gau-389872.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999993 -0.003138 0.000088 0.002229 Ang= -0.44 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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) = -3148.37738144 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000594424 0.000074089 -0.000177102 2 6 -0.000400675 -0.000023872 0.000379980 3 6 0.000084247 0.000078878 -0.000076417 4 6 0.000003066 -0.000148954 -0.000030658 5 6 0.000183085 0.000036838 -0.000095111 6 6 -0.000107452 -0.000039694 0.000094753 7 6 0.000145484 0.000003164 -0.000176612 8 1 -0.000009819 0.000026941 -0.000032227 9 1 0.000003416 0.000002521 -0.000019782 10 8 -0.000001693 0.000033960 0.000059328 11 6 -0.000028867 -0.000002408 0.000027203 12 1 0.000008962 -0.000002207 0.000006585 13 1 0.000005982 0.000006118 0.000002505 14 1 0.000003450 -0.000002746 0.000005613 15 1 0.000062616 0.000008446 -0.000098316 16 35 -0.000291144 -0.000007788 0.000062447 17 6 0.000012521 0.000131900 -0.000077360 18 8 0.000084838 -0.000037346 -0.000008005 19 1 -0.000027310 -0.000001619 -0.000000606 20 8 -0.000033952 -0.000062471 0.000096097 21 1 -0.000115158 -0.000063544 0.000000730 22 1 -0.000176023 -0.000010205 0.000056954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594424 RMS 0.000127113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391381 RMS 0.000080311 Search for a local minimum. Step number 16 out of a maximum of 122 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 11 12 13 14 15 16 DE= -1.45D-05 DEPred=-1.23D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 7.95D-02 DXNew= 8.4853D-01 2.3856D-01 Trust test= 1.18D+00 RLast= 7.95D-02 DXMaxT set to 5.05D-01 ITU= 1 -1 1 1 1 1 1 -1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00112 0.00299 0.01307 0.01426 0.01432 Eigenvalues --- 0.01794 0.01870 0.02152 0.02161 0.02167 Eigenvalues --- 0.02185 0.02215 0.02235 0.03309 0.03821 Eigenvalues --- 0.05036 0.05380 0.09115 0.09896 0.10073 Eigenvalues --- 0.10678 0.12054 0.13555 0.15684 0.16000 Eigenvalues --- 0.16001 0.16002 0.16011 0.16039 0.16225 Eigenvalues --- 0.22180 0.22745 0.23915 0.24416 0.24999 Eigenvalues --- 0.25113 0.25415 0.28182 0.28792 0.30637 Eigenvalues --- 0.32566 0.34149 0.34310 0.34324 0.34970 Eigenvalues --- 0.35061 0.35573 0.35676 0.35931 0.42169 Eigenvalues --- 0.42723 0.45305 0.46094 0.47053 0.48173 Eigenvalues --- 0.53109 0.53346 0.54069 0.64616 1.04056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.87292113D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.43973 -0.23605 0.17678 -0.38045 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01752990 RMS(Int)= 0.00011064 Iteration 2 RMS(Cart)= 0.00018505 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83942 0.00009 -0.00086 0.00075 -0.00011 2.83931 R2 2.86913 -0.00003 0.00045 -0.00026 0.00019 2.86932 R3 2.06661 0.00007 -0.00035 0.00028 -0.00007 2.06655 R4 2.06320 -0.00016 0.00090 -0.00071 0.00019 2.06339 R5 2.62669 -0.00002 0.00088 -0.00055 0.00033 2.62702 R6 2.64759 -0.00019 0.00070 -0.00088 -0.00018 2.64741 R7 5.46377 -0.00016 -0.00079 -0.00111 -0.00191 5.46186 R8 2.62930 -0.00007 0.00143 -0.00122 0.00022 2.62952 R9 3.64040 -0.00006 -0.00038 -0.00049 -0.00087 3.63954 R10 2.63268 -0.00004 -0.00009 0.00004 -0.00005 2.63263 R11 2.03869 0.00001 0.00003 0.00006 0.00009 2.03879 R12 5.36216 -0.00013 0.00519 -0.00349 0.00170 5.36385 R13 2.63917 0.00016 -0.00068 0.00057 -0.00011 2.63906 R14 2.57024 0.00010 -0.00008 0.00008 -0.00000 2.57023 R15 2.60930 0.00013 -0.00071 0.00081 0.00010 2.60940 R16 2.04519 -0.00001 0.00011 -0.00011 0.00001 2.04519 R17 2.04884 0.00003 -0.00012 0.00014 0.00001 2.04885 R18 2.68723 0.00001 0.00007 -0.00009 -0.00002 2.68721 R19 2.05523 0.00000 -0.00000 0.00000 -0.00000 2.05523 R20 2.06711 -0.00000 -0.00002 0.00001 -0.00000 2.06711 R21 2.06734 -0.00000 -0.00002 0.00002 0.00001 2.06734 R22 2.56474 0.00001 0.00000 0.00002 0.00002 2.56476 R23 2.26990 0.00010 -0.00022 0.00017 -0.00005 2.26984 R24 1.83322 0.00000 0.00001 -0.00002 -0.00000 1.83321 A1 1.99552 -0.00015 0.00056 -0.00071 -0.00014 1.99538 A2 1.92340 0.00005 -0.00133 0.00060 -0.00074 1.92266 A3 1.95236 0.00003 0.00042 -0.00003 0.00038 1.95274 A4 1.86062 0.00002 -0.00014 -0.00039 -0.00054 1.86009 A5 1.87488 0.00007 0.00004 0.00059 0.00063 1.87551 A6 1.84900 -0.00001 0.00046 -0.00003 0.00043 1.84943 A7 2.15971 -0.00036 0.00137 -0.00239 -0.00102 2.15869 A8 2.09421 0.00030 -0.00169 0.00237 0.00068 2.09490 A9 1.54809 -0.00039 0.00102 -0.00250 -0.00148 1.54661 A10 2.02926 0.00006 0.00032 0.00002 0.00034 2.02960 A11 2.64088 0.00009 0.00068 0.00013 0.00080 2.64168 A12 2.14445 0.00007 -0.00197 0.00145 -0.00052 2.14393 A13 2.08011 -0.00005 0.00127 -0.00105 0.00022 2.08032 A14 2.08441 -0.00006 0.00091 -0.00072 0.00019 2.08460 A15 2.11866 0.00011 -0.00218 0.00178 -0.00040 2.11826 A16 2.73210 -0.00003 -0.00059 -0.00016 -0.00076 2.73134 A17 1.43242 -0.00007 0.00278 -0.00162 0.00116 1.43358 A18 2.08559 -0.00002 -0.00008 0.00017 0.00008 2.08568 A19 2.16865 0.00008 -0.00015 -0.00000 -0.00015 2.16849 A20 2.02894 -0.00006 0.00024 -0.00017 0.00007 2.02901 A21 2.08904 -0.00000 -0.00020 0.00015 -0.00006 2.08899 A22 2.07688 0.00002 -0.00006 0.00011 0.00005 2.07694 A23 2.11726 -0.00001 0.00026 -0.00025 0.00000 2.11726 A24 2.13791 -0.00006 0.00066 -0.00072 -0.00006 2.13785 A25 2.06927 0.00001 -0.00065 0.00053 -0.00013 2.06915 A26 2.07599 0.00005 -0.00001 0.00020 0.00019 2.07618 A27 2.06877 0.00010 0.00072 -0.00065 0.00007 2.06884 A28 1.84659 0.00001 -0.00008 0.00003 -0.00005 1.84654 A29 1.94190 0.00001 -0.00001 0.00003 0.00002 1.94192 A30 1.94251 0.00001 0.00001 0.00001 0.00002 1.94253 A31 1.90946 -0.00001 -0.00002 0.00003 0.00001 1.90948 A32 1.90900 -0.00001 -0.00007 0.00005 -0.00002 1.90897 A33 1.91302 -0.00001 0.00016 -0.00015 0.00001 1.91304 A34 0.88083 0.00003 -0.00045 0.00045 -0.00000 0.88082 A35 1.92951 0.00011 -0.00017 0.00038 0.00021 1.92973 A36 2.21271 -0.00012 -0.00004 -0.00033 -0.00037 2.21234 A37 2.14079 0.00001 0.00017 -0.00004 0.00013 2.14091 A38 1.86362 -0.00000 0.00017 -0.00023 -0.00006 1.86356 D1 1.46200 -0.00001 -0.03253 0.00099 -0.03155 1.43046 D2 -1.67560 -0.00002 -0.03231 0.00034 -0.03197 -1.70756 D3 1.46469 -0.00003 -0.03015 -0.00058 -0.03074 1.43396 D4 -2.72605 -0.00005 -0.03331 0.00044 -0.03288 -2.75893 D5 0.41954 -0.00006 -0.03309 -0.00022 -0.03330 0.38623 D6 -2.72336 -0.00007 -0.03093 -0.00114 -0.03207 -2.75543 D7 -0.67393 -0.00002 -0.03335 0.00077 -0.03258 -0.70651 D8 2.47165 -0.00003 -0.03312 0.00012 -0.03300 2.43865 D9 -0.67124 -0.00004 -0.03096 -0.00081 -0.03177 -0.70302 D10 -3.03435 0.00004 0.00892 0.00129 0.01022 -3.02414 D11 0.12690 0.00002 0.01117 0.00068 0.01186 0.13876 D12 1.11898 0.00005 0.01036 0.00126 0.01163 1.13061 D13 -2.00296 0.00004 0.01261 0.00066 0.01327 -1.98969 D14 -0.85674 0.00003 0.00989 0.00121 0.01110 -0.84564 D15 2.30451 0.00001 0.01214 0.00060 0.01274 2.31725 D16 -3.13822 0.00002 0.00019 0.00042 0.00061 -3.13762 D17 -0.00049 0.00003 -0.00003 0.00105 0.00101 0.00053 D18 3.13610 -0.00000 -0.00087 0.00044 -0.00042 3.13568 D19 -0.00112 -0.00001 -0.00069 -0.00004 -0.00072 -0.00185 D20 -0.00179 -0.00001 -0.00066 -0.00016 -0.00081 -0.00260 D21 -3.13901 -0.00002 -0.00048 -0.00063 -0.00111 -3.14012 D22 -0.00277 0.00002 -0.00534 0.00236 -0.00298 -0.00576 D23 -3.13999 0.00001 -0.00517 0.00189 -0.00329 3.13990 D24 -3.13840 0.00000 0.00135 -0.00059 0.00075 -3.13765 D25 0.00084 -0.00002 0.00521 -0.00225 0.00297 0.00380 D26 0.00367 -0.00004 0.00100 -0.00168 -0.00069 0.00298 D27 -3.14092 -0.00000 0.00009 -0.00018 -0.00009 -3.14101 D28 -0.00459 0.00003 -0.00128 0.00139 0.00011 -0.00448 D29 3.13986 0.00003 -0.00123 0.00139 0.00016 3.14002 D30 3.14006 -0.00001 -0.00035 -0.00015 -0.00050 3.13956 D31 0.00132 -0.00001 -0.00031 -0.00014 -0.00045 0.00088 D32 -0.00827 0.00001 0.00304 -0.00069 0.00235 -0.00592 D33 3.13618 0.00001 0.00309 -0.00069 0.00240 3.13858 D34 0.00595 0.00000 -0.00421 0.00139 -0.00281 0.00314 D35 -3.14145 0.00002 -0.00129 0.00093 -0.00036 3.14138 D36 0.00244 -0.00001 0.00062 -0.00054 0.00008 0.00252 D37 -3.14016 -0.00000 0.00079 -0.00029 0.00049 -3.13967 D38 3.14140 -0.00001 0.00058 -0.00055 0.00003 3.14143 D39 -0.00119 -0.00000 0.00074 -0.00030 0.00044 -0.00075 D40 -0.01348 -0.00000 -0.00046 0.00001 -0.00045 -0.01394 D41 3.13088 -0.00000 -0.00042 0.00002 -0.00040 3.13048 D42 0.00082 0.00001 0.00037 -0.00008 0.00029 0.00111 D43 3.13803 0.00002 0.00019 0.00040 0.00059 3.13862 D44 -3.13974 -0.00001 0.00021 -0.00033 -0.00013 -3.13987 D45 -0.00254 0.00000 0.00003 0.00015 0.00017 -0.00237 D46 -3.13451 0.00000 0.00061 -0.00001 0.00060 -3.13391 D47 -1.06234 0.00001 0.00053 0.00006 0.00059 -1.06174 D48 1.07675 0.00000 0.00074 -0.00010 0.00064 1.07739 D49 -3.12704 0.00002 0.00228 -0.00020 0.00208 -3.12496 D50 -0.00415 0.00003 0.00014 0.00038 0.00051 -0.00363 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.077515 0.001800 NO RMS Displacement 0.017520 0.001200 NO Predicted change in Energy=-8.655416D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200150 0.023210 0.014120 2 6 0 -0.114880 0.035106 1.514148 3 6 0 1.077353 -0.081177 2.219556 4 6 0 1.135443 -0.072611 3.609797 5 6 0 -0.045168 0.053870 4.338470 6 6 0 -1.261058 0.174808 3.662247 7 6 0 -1.279750 0.164675 2.281575 8 1 0 -2.230605 0.256553 1.768802 9 1 0 -2.173083 0.274419 4.236354 10 8 0 -0.107847 0.072495 5.697007 11 6 0 1.100505 -0.061074 6.434680 12 1 0 0.812774 -0.027117 7.482958 13 1 0 1.590960 -1.015674 6.223167 14 1 0 1.789685 0.761140 6.220652 15 1 0 2.091375 -0.166078 4.101164 16 35 0 2.750933 -0.261104 1.283568 17 6 0 -0.187608 -1.364449 -0.602095 18 8 0 -0.118400 -1.284621 -1.955186 19 1 0 -0.129126 -2.194946 -2.290266 20 8 0 -0.251556 -2.411433 -0.016864 21 1 0 -1.126715 0.502129 -0.314527 22 1 0 0.611099 0.592501 -0.444163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502497 0.000000 3 C 2.550854 1.390158 0.000000 4 C 3.836911 2.442674 1.391480 0.000000 5 C 4.327235 2.825245 2.401684 1.393128 0.000000 6 C 3.802280 2.438764 2.759538 2.409811 1.396529 7 C 2.515333 1.400948 2.370701 2.766521 2.401518 8 H 2.693715 2.142471 3.355567 3.850701 3.379410 9 H 4.667207 3.421093 3.841777 3.385166 2.141750 10 O 5.683850 4.183032 3.677088 2.433777 1.360110 11 C 6.551518 5.069323 4.215235 2.825122 2.391625 12 H 7.537379 6.040787 5.270325 3.886845 3.260434 13 H 6.545198 5.117508 4.143185 2.815416 2.715312 14 H 6.559346 5.128905 4.150384 2.817754 2.722044 15 H 4.689440 3.405978 2.139135 1.078880 2.160904 16 Br 3.225093 2.890292 1.925959 2.838429 4.153290 17 C 1.518379 2.538214 3.347929 4.599929 5.142091 18 O 2.365433 3.711869 4.506282 5.831820 6.434830 19 H 3.199290 4.409864 5.124656 6.396420 7.000312 20 O 2.435382 2.889330 3.492515 4.532827 5.008917 21 H 1.093570 2.141489 3.408774 4.565962 4.798028 22 H 1.091898 2.161647 2.786868 4.141486 4.857406 6 7 8 9 10 6 C 0.000000 7 C 1.380835 0.000000 8 H 2.128812 1.084207 0.000000 9 H 1.082270 2.152033 2.468287 0.000000 10 O 2.341071 3.612067 4.468868 2.537613 0.000000 11 C 3.649521 4.792166 5.741742 3.957470 1.422010 12 H 4.351941 5.609797 6.480294 4.421166 2.011737 13 H 4.013672 5.017006 6.005355 4.447447 2.084922 14 H 4.024457 5.029267 6.019661 4.458460 2.085441 15 H 3.398185 3.845099 4.929305 4.289279 2.727675 16 Br 4.684464 4.174172 5.031813 5.766425 5.269000 17 C 4.658994 3.441881 3.524576 5.480747 6.461413 18 O 5.915333 4.625942 4.550244 6.707272 7.771611 19 H 6.506106 5.271952 5.186723 7.271333 8.302907 20 O 4.609077 3.602268 3.771390 5.384786 6.232084 21 H 3.992483 2.622412 2.370473 4.675174 6.112383 22 H 4.532333 3.344846 3.617369 5.455280 6.204939 11 12 13 14 15 11 C 0.000000 12 H 1.087580 0.000000 13 H 1.093867 1.780418 0.000000 14 H 1.093990 1.780203 1.787894 0.000000 15 H 2.537350 3.618102 2.339899 2.333019 0.000000 16 Br 5.412752 6.499511 5.129772 5.132619 2.895323 17 C 7.271466 8.255744 7.061809 7.414694 5.361949 18 O 8.565783 9.566973 8.359409 8.641195 6.543212 19 H 9.065874 10.054977 8.765154 9.211732 7.063803 20 O 6.998190 7.941353 6.654397 7.289615 5.243005 21 H 7.129481 8.052484 7.240921 7.161079 5.504629 22 H 6.927132 7.953858 6.928178 6.770323 4.840109 16 17 18 19 20 16 Br 0.000000 17 C 3.661710 0.000000 18 O 4.446368 1.357210 0.000000 19 H 4.980640 1.882303 0.970095 0.000000 20 O 3.915351 1.201149 2.246003 2.286966 0.000000 21 H 4.262932 2.109202 2.626964 3.488974 3.056689 22 H 2.879685 2.119559 2.517726 3.424308 3.154422 21 22 21 H 0.000000 22 H 1.744985 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 -1.843106 0.964520 -0.829199 2 6 0 -0.369674 0.867161 -0.551680 3 6 0 0.276710 -0.319628 -0.225708 4 6 0 1.642268 -0.388803 0.032527 5 6 0 2.405748 0.774722 -0.031590 6 6 0 1.789381 1.984571 -0.358167 7 6 0 0.432118 2.014475 -0.610456 8 1 0 -0.034643 2.960668 -0.860171 9 1 0 2.390532 2.883180 -0.407444 10 8 0 3.744539 0.825580 0.202826 11 6 0 4.419024 -0.376349 0.552896 12 1 0 5.460651 -0.099658 0.698786 13 1 0 4.021756 -0.798441 1.480560 14 1 0 4.349381 -1.118724 -0.247631 15 1 0 2.087606 -1.339787 0.280085 16 35 0 -0.710489 -1.969687 -0.115875 17 6 0 -2.709427 1.052042 0.414707 18 8 0 -4.024489 0.987865 0.085293 19 1 0 -4.524503 1.063661 0.913137 20 8 0 -2.330361 1.183279 1.546893 21 1 0 -2.056773 1.858485 -1.421709 22 1 0 -2.202661 0.119610 -1.420038 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8537132 0.3898577 0.2899965 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1080.2962545832 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. NBasis= 431 RedAO= T EigKep= 1.94D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 7.97D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262036/Gau-389872.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999987 -0.004107 0.000118 0.002867 Ang= -0.57 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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) = -3148.37739009 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612793 0.000023661 -0.000191351 2 6 -0.000319619 -0.000033804 0.000414150 3 6 -0.000112190 0.000129814 0.000104205 4 6 0.000171588 -0.000130497 -0.000210269 5 6 0.000120790 0.000018117 -0.000107412 6 6 -0.000100807 0.000006412 0.000144122 7 6 0.000154860 -0.000033132 -0.000253617 8 1 -0.000017736 -0.000003455 -0.000007618 9 1 0.000006127 -0.000003913 -0.000020078 10 8 -0.000019004 0.000028484 0.000078029 11 6 -0.000030665 0.000001268 0.000034441 12 1 0.000012653 -0.000002442 0.000008913 13 1 0.000006066 0.000005381 0.000005571 14 1 0.000005060 -0.000004579 0.000005727 15 1 0.000060193 0.000000300 -0.000146660 16 35 -0.000236052 0.000019350 0.000121840 17 6 -0.000092951 0.000151596 -0.000107031 18 8 0.000090401 -0.000033344 0.000031185 19 1 -0.000020564 -0.000005699 -0.000001140 20 8 -0.000044482 -0.000075969 0.000064104 21 1 -0.000093875 -0.000027114 -0.000025016 22 1 -0.000152587 -0.000030434 0.000057905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612793 RMS 0.000133453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362254 RMS 0.000082345 Search for a local minimum. Step number 17 out of a maximum of 122 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 12 13 14 15 16 17 DE= -8.66D-06 DEPred=-8.66D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 8.4853D-01 3.0386D-01 Trust test= 1.00D+00 RLast= 1.01D-01 DXMaxT set to 5.05D-01 ITU= 1 1 -1 1 1 1 1 1 -1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00099 0.00237 0.01317 0.01428 0.01433 Eigenvalues --- 0.01795 0.01869 0.02150 0.02161 0.02170 Eigenvalues --- 0.02186 0.02213 0.02235 0.03384 0.03792 Eigenvalues --- 0.05055 0.05381 0.09182 0.09898 0.10072 Eigenvalues --- 0.10679 0.12133 0.13414 0.15457 0.16000 Eigenvalues --- 0.16000 0.16009 0.16019 0.16044 0.16149 Eigenvalues --- 0.21128 0.22206 0.23026 0.23987 0.24995 Eigenvalues --- 0.25058 0.25192 0.28035 0.28950 0.30636 Eigenvalues --- 0.32475 0.34102 0.34310 0.34325 0.34689 Eigenvalues --- 0.35058 0.35550 0.35668 0.35971 0.42159 Eigenvalues --- 0.42760 0.45385 0.46161 0.46894 0.47798 Eigenvalues --- 0.53132 0.53350 0.54121 0.65120 1.03973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.75469945D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.60675 -0.00106 -0.74325 0.35106 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01266535 RMS(Int)= 0.00011314 Iteration 2 RMS(Cart)= 0.00014326 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83931 0.00015 0.00094 -0.00029 0.00065 2.83996 R2 2.86932 -0.00003 -0.00002 0.00000 -0.00002 2.86931 R3 2.06655 0.00008 0.00048 0.00005 0.00053 2.06708 R4 2.06339 -0.00015 -0.00079 0.00003 -0.00076 2.06263 R5 2.62702 -0.00006 0.00010 -0.00021 -0.00012 2.62690 R6 2.64741 -0.00020 -0.00056 -0.00013 -0.00069 2.64672 R7 5.46186 -0.00014 -0.00205 -0.00057 -0.00261 5.45925 R8 2.62952 -0.00017 0.00035 -0.00061 -0.00027 2.62925 R9 3.63954 0.00004 -0.00173 -0.00008 -0.00182 3.63772 R10 2.63263 0.00003 -0.00080 0.00077 -0.00003 2.63260 R11 2.03879 -0.00001 0.00035 -0.00039 -0.00004 2.03875 R12 5.36385 -0.00024 -0.00039 -0.00106 -0.00144 5.36241 R13 2.63906 0.00014 0.00081 -0.00041 0.00040 2.63946 R14 2.57023 0.00013 -0.00001 0.00036 0.00035 2.57058 R15 2.60940 0.00017 0.00038 0.00001 0.00038 2.60978 R16 2.04519 -0.00002 -0.00006 0.00000 -0.00006 2.04513 R17 2.04885 0.00002 0.00009 -0.00009 -0.00001 2.04885 R18 2.68721 0.00002 -0.00022 0.00022 0.00000 2.68721 R19 2.05523 0.00001 -0.00000 0.00002 0.00002 2.05525 R20 2.06711 -0.00000 0.00002 -0.00002 -0.00000 2.06710 R21 2.06734 -0.00000 0.00004 -0.00002 0.00001 2.06736 R22 2.56476 -0.00003 -0.00004 -0.00015 -0.00019 2.56456 R23 2.26984 0.00010 0.00016 0.00003 0.00019 2.27003 R24 1.83321 0.00001 -0.00003 0.00007 0.00004 1.83326 A1 1.99538 -0.00004 -0.00042 -0.00001 -0.00044 1.99494 A2 1.92266 0.00005 -0.00042 -0.00056 -0.00098 1.92168 A3 1.95274 -0.00002 0.00067 -0.00005 0.00062 1.95336 A4 1.86009 -0.00005 -0.00244 0.00005 -0.00239 1.85770 A5 1.87551 0.00007 0.00222 0.00045 0.00267 1.87818 A6 1.84943 -0.00001 0.00035 0.00015 0.00050 1.84993 A7 2.15869 -0.00030 -0.00274 -0.00012 -0.00286 2.15582 A8 2.09490 0.00028 0.00207 0.00032 0.00239 2.09729 A9 1.54661 -0.00036 -0.00282 -0.00027 -0.00308 1.54352 A10 2.02960 0.00002 0.00068 -0.00020 0.00047 2.03007 A11 2.64168 0.00008 0.00074 -0.00006 0.00069 2.64237 A12 2.14393 0.00016 -0.00020 0.00052 0.00032 2.14425 A13 2.08032 -0.00009 -0.00017 -0.00031 -0.00049 2.07983 A14 2.08460 -0.00005 -0.00031 -0.00026 -0.00057 2.08402 A15 2.11826 0.00014 0.00049 0.00058 0.00106 2.11933 A16 2.73134 -0.00002 -0.00070 -0.00006 -0.00076 2.73058 A17 1.43358 -0.00013 0.00022 -0.00052 -0.00030 1.43328 A18 2.08568 -0.00003 0.00029 -0.00017 0.00012 2.08579 A19 2.16849 0.00010 -0.00037 0.00088 0.00051 2.16900 A20 2.02901 -0.00008 0.00008 -0.00070 -0.00062 2.02839 A21 2.08899 -0.00000 -0.00005 0.00024 0.00019 2.08917 A22 2.07694 0.00002 0.00026 -0.00028 -0.00002 2.07692 A23 2.11726 -0.00001 -0.00020 0.00004 -0.00017 2.11710 A24 2.13785 -0.00007 -0.00054 -0.00007 -0.00061 2.13724 A25 2.06915 0.00004 -0.00028 0.00052 0.00024 2.06939 A26 2.07618 0.00003 0.00083 -0.00045 0.00037 2.07655 A27 2.06884 0.00012 -0.00069 0.00129 0.00059 2.06943 A28 1.84654 0.00002 -0.00013 0.00026 0.00014 1.84668 A29 1.94192 0.00001 0.00009 0.00000 0.00009 1.94201 A30 1.94253 0.00001 0.00004 0.00005 0.00009 1.94262 A31 1.90948 -0.00001 0.00008 -0.00017 -0.00010 1.90938 A32 1.90897 -0.00001 0.00006 -0.00015 -0.00009 1.90888 A33 1.91304 -0.00001 -0.00013 0.00001 -0.00012 1.91292 A34 0.88082 0.00003 0.00024 0.00013 0.00037 0.88120 A35 1.92973 0.00008 0.00051 0.00033 0.00083 1.93056 A36 2.21234 -0.00006 -0.00066 -0.00012 -0.00078 2.21156 A37 2.14091 -0.00002 0.00008 -0.00019 -0.00011 2.14080 A38 1.86356 -0.00000 -0.00035 0.00032 -0.00003 1.86353 D1 1.43046 0.00006 -0.00814 -0.00069 -0.00883 1.42163 D2 -1.70756 0.00004 -0.01017 -0.00022 -0.01039 -1.71795 D3 1.43396 0.00004 -0.00814 -0.00083 -0.00897 1.42499 D4 -2.75893 -0.00000 -0.01190 -0.00103 -0.01293 -2.77186 D5 0.38623 -0.00002 -0.01393 -0.00056 -0.01450 0.37174 D6 -2.75543 -0.00002 -0.01190 -0.00117 -0.01308 -2.76851 D7 -0.70651 0.00001 -0.01132 -0.00124 -0.01256 -0.71907 D8 2.43865 -0.00001 -0.01335 -0.00077 -0.01412 2.42453 D9 -0.70302 -0.00001 -0.01132 -0.00138 -0.01270 -0.71572 D10 -3.02414 0.00005 0.02622 0.00356 0.02978 -2.99435 D11 0.13876 0.00003 0.02974 0.00311 0.03284 0.17160 D12 1.13061 0.00005 0.02878 0.00424 0.03301 1.16362 D13 -1.98969 0.00003 0.03230 0.00378 0.03608 -1.95361 D14 -0.84564 0.00005 0.02851 0.00383 0.03234 -0.81330 D15 2.31725 0.00003 0.03202 0.00338 0.03541 2.35266 D16 -3.13762 0.00001 -0.00001 -0.00026 -0.00027 -3.13789 D17 0.00053 0.00003 0.00196 -0.00072 0.00124 0.00177 D18 3.13568 0.00001 0.00092 0.00020 0.00113 3.13681 D19 -0.00185 0.00001 0.00045 0.00044 0.00089 -0.00095 D20 -0.00260 -0.00001 -0.00095 0.00064 -0.00032 -0.00291 D21 -3.14012 -0.00001 -0.00143 0.00087 -0.00056 -3.14068 D22 -0.00576 0.00001 -0.00332 0.00148 -0.00184 -0.00759 D23 3.13990 0.00001 -0.00380 0.00171 -0.00208 3.13783 D24 -3.13765 -0.00001 -0.00001 -0.00021 -0.00021 -3.13786 D25 0.00380 -0.00001 0.00368 -0.00132 0.00236 0.00616 D26 0.00298 -0.00003 -0.00217 0.00036 -0.00181 0.00118 D27 -3.14101 -0.00001 -0.00011 -0.00022 -0.00032 -3.14133 D28 -0.00448 0.00002 0.00128 0.00011 0.00139 -0.00309 D29 3.14002 0.00002 0.00122 -0.00002 0.00121 3.14123 D30 3.13956 -0.00001 -0.00082 0.00070 -0.00012 3.13944 D31 0.00088 -0.00000 -0.00088 0.00057 -0.00031 0.00057 D32 -0.00592 0.00001 0.00457 -0.00040 0.00416 -0.00175 D33 3.13858 0.00001 0.00451 -0.00053 0.00398 -3.14063 D34 0.00314 -0.00000 -0.00474 0.00075 -0.00398 -0.00084 D35 3.14138 0.00001 -0.00008 -0.00020 -0.00029 3.14109 D36 0.00252 -0.00000 -0.00034 -0.00018 -0.00052 0.00200 D37 -3.13967 -0.00000 0.00016 -0.00045 -0.00029 -3.13996 D38 3.14143 -0.00001 -0.00029 -0.00006 -0.00035 3.14109 D39 -0.00075 -0.00001 0.00021 -0.00033 -0.00012 -0.00087 D40 -0.01394 -0.00000 -0.00047 -0.00015 -0.00062 -0.01455 D41 3.13048 -0.00000 -0.00052 -0.00028 -0.00080 3.12968 D42 0.00111 -0.00000 0.00018 -0.00021 -0.00002 0.00109 D43 3.13862 -0.00000 0.00066 -0.00044 0.00022 3.13884 D44 -3.13987 -0.00000 -0.00032 0.00006 -0.00025 -3.14013 D45 -0.00237 -0.00000 0.00015 -0.00017 -0.00001 -0.00238 D46 -3.13391 0.00000 0.00094 -0.00021 0.00072 -3.13318 D47 -1.06174 0.00000 0.00100 -0.00027 0.00074 -1.06101 D48 1.07739 -0.00000 0.00092 -0.00021 0.00071 1.07810 D49 -3.12496 0.00001 0.00524 -0.00002 0.00522 -3.11974 D50 -0.00363 0.00003 0.00188 0.00042 0.00229 -0.00134 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.072696 0.001800 NO RMS Displacement 0.012664 0.001200 NO Predicted change in Energy=-2.956362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207983 0.023226 0.014542 2 6 0 -0.122807 0.034909 1.514923 3 6 0 1.071026 -0.084445 2.216983 4 6 0 1.133434 -0.076196 3.606898 5 6 0 -0.044705 0.055401 4.338626 6 6 0 -1.262258 0.179947 3.665618 7 6 0 -1.285109 0.168906 2.284813 8 1 0 -2.236965 0.263797 1.774456 9 1 0 -2.172270 0.283239 4.242199 10 8 0 -0.104322 0.075728 5.697461 11 6 0 1.104632 -0.062213 6.433343 12 1 0 0.818794 -0.026608 7.482094 13 1 0 1.591085 -1.018810 6.221621 14 1 0 1.796781 0.757138 6.217878 15 1 0 2.090872 -0.172477 4.094735 16 35 0 2.740176 -0.268350 1.275847 17 6 0 -0.186415 -1.364269 -0.601774 18 8 0 -0.079931 -1.285512 -1.952403 19 1 0 -0.091512 -2.195775 -2.287685 20 8 0 -0.275157 -2.410613 -0.018436 21 1 0 -1.140068 0.492879 -0.312805 22 1 0 0.596884 0.600719 -0.443773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502842 0.000000 3 C 2.549157 1.390097 0.000000 4 C 3.835923 2.442713 1.391340 0.000000 5 C 4.327285 2.824857 2.401205 1.393111 0.000000 6 C 3.803474 2.438211 2.759105 2.410062 1.396742 7 C 2.517052 1.400582 2.370688 2.767189 2.402006 8 H 2.696653 2.142291 3.355578 3.851367 3.380000 9 H 4.668952 3.420526 3.841310 3.385333 2.141901 10 O 5.684107 4.182778 3.677068 2.434251 1.360294 11 C 6.552195 5.070197 4.216553 2.826626 2.392206 12 H 7.537976 6.041318 5.271467 3.888264 3.260942 13 H 6.546015 5.118667 4.144952 2.816868 2.715770 14 H 6.560418 5.130713 4.152366 2.819875 2.723068 15 H 4.687324 3.405703 2.138642 1.078861 2.161504 16 Br 3.219867 2.888909 1.924998 2.837665 4.152228 17 C 1.518371 2.538139 3.341331 4.595003 5.142285 18 O 2.366023 3.710486 4.488991 5.817262 6.432445 19 H 3.199653 4.408714 5.108937 6.382728 6.998427 20 O 2.434989 2.890498 3.495764 4.536153 5.011819 21 H 1.093853 2.141296 3.409115 4.566917 4.798648 22 H 1.091495 2.162079 2.788168 4.141743 4.855960 6 7 8 9 10 6 C 0.000000 7 C 1.381038 0.000000 8 H 2.129220 1.084204 0.000000 9 H 1.082237 2.152090 2.468668 0.000000 10 O 2.340954 3.612355 4.469173 2.537175 0.000000 11 C 3.649810 4.793181 5.742628 3.957087 1.422013 12 H 4.351888 5.610380 6.480673 4.420338 2.011847 13 H 4.013943 5.018129 6.006357 4.447053 2.084985 14 H 4.025532 5.031210 6.021502 4.458840 2.085509 15 H 3.398797 3.845726 4.929929 4.289965 2.729324 16 Br 4.683103 4.172783 5.030280 5.765034 5.268798 17 C 4.663976 3.448207 3.535791 5.488349 6.462251 18 O 5.925169 4.639158 4.576313 6.723985 7.770071 19 H 6.515866 5.284328 5.210897 7.287966 8.301955 20 O 4.610599 3.602621 3.770362 5.385991 6.235589 21 H 3.992581 2.621758 2.369033 4.675196 6.113108 22 H 4.529962 3.342684 3.614520 5.452279 6.203391 11 12 13 14 15 11 C 0.000000 12 H 1.087589 0.000000 13 H 1.093865 1.780362 0.000000 14 H 1.093998 1.780157 1.787824 0.000000 15 H 2.540455 3.621279 2.343013 2.336324 0.000000 16 Br 5.414542 6.501358 5.132668 5.134715 2.894291 17 C 7.270146 8.255222 7.059573 7.412226 5.353840 18 O 8.556892 9.560454 8.347341 8.628324 6.520668 19 H 9.057548 10.049006 8.753552 9.199454 7.042146 20 O 7.003161 7.945953 6.660202 7.295149 5.246478 21 H 7.131432 8.054033 7.241763 7.165524 5.505277 22 H 6.927627 7.953751 6.931002 6.770658 4.840236 16 17 18 19 20 16 Br 0.000000 17 C 3.645741 0.000000 18 O 4.405589 1.357108 0.000000 19 H 4.942892 1.882208 0.970117 0.000000 20 O 3.918761 1.201247 2.245929 2.286781 0.000000 21 H 4.261405 2.107595 2.640994 3.496925 3.043845 22 H 2.882026 2.121250 2.508368 3.419690 3.163778 21 22 21 H 0.000000 22 H 1.745218 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 -1.837240 0.976141 -0.829470 2 6 0 -0.363911 0.874244 -0.551166 3 6 0 0.275173 -0.316397 -0.225105 4 6 0 1.639926 -0.394162 0.034180 5 6 0 2.410508 0.764583 -0.031172 6 6 0 1.801476 1.978230 -0.358326 7 6 0 0.444223 2.016616 -0.610628 8 1 0 -0.016872 2.965414 -0.860973 9 1 0 2.408171 2.873028 -0.408259 10 8 0 3.749856 0.808088 0.202612 11 6 0 4.418294 -0.396758 0.554258 12 1 0 5.461327 -0.125241 0.699897 13 1 0 4.018919 -0.815754 1.482419 14 1 0 4.345018 -1.139866 -0.245275 15 1 0 2.078520 -1.348193 0.281973 16 35 0 -0.722268 -1.959267 -0.116896 17 6 0 -2.704228 1.054167 0.414594 18 8 0 -4.017943 0.957178 0.088266 19 1 0 -4.518336 1.033296 0.915878 20 8 0 -2.326544 1.206501 1.544701 21 1 0 -2.048513 1.878149 -1.411070 22 1 0 -2.197130 0.139384 -1.430867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8586413 0.3896307 0.2904181 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1080.8231517324 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. NBasis= 431 RedAO= T EigKep= 1.93D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 7.98D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262036/Gau-389872.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000239 0.000058 0.001632 Ang= -0.19 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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) = -3148.37739793 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105900 -0.000011145 -0.000036317 2 6 -0.000007241 0.000051219 0.000029841 3 6 -0.000241001 0.000083461 0.000283467 4 6 0.000141646 -0.000007910 -0.000175793 5 6 -0.000112163 -0.000020162 0.000014101 6 6 0.000039163 0.000019810 0.000065134 7 6 0.000058907 -0.000049752 -0.000113356 8 1 -0.000017013 -0.000023954 0.000015347 9 1 0.000003639 -0.000004017 0.000003998 10 8 -0.000009162 0.000004615 0.000008038 11 6 0.000015346 0.000002759 -0.000046647 12 1 -0.000004965 0.000001477 -0.000002817 13 1 0.000000868 -0.000003798 -0.000007035 14 1 0.000001232 0.000000390 -0.000008425 15 1 0.000033243 -0.000000147 -0.000025300 16 35 0.000085804 -0.000052216 0.000003436 17 6 -0.000059181 0.000045246 -0.000129479 18 8 0.000033661 -0.000001187 0.000052804 19 1 -0.000002895 0.000001303 0.000006863 20 8 -0.000013071 -0.000022674 0.000047007 21 1 -0.000023517 -0.000011557 0.000007693 22 1 -0.000029199 -0.000001760 0.000007441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283467 RMS 0.000067127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169911 RMS 0.000038081 Search for a local minimum. Step number 18 out of a maximum of 122 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 12 13 14 15 16 17 18 DE= -7.84D-06 DEPred=-2.96D-06 R= 2.65D+00 TightC=F SS= 1.41D+00 RLast= 9.03D-02 DXNew= 8.4853D-01 2.7097D-01 Trust test= 2.65D+00 RLast= 9.03D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 -1 1 1 1 1 1 -1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00081 0.00211 0.01365 0.01429 0.01435 Eigenvalues --- 0.01798 0.01861 0.02149 0.02162 0.02175 Eigenvalues --- 0.02194 0.02210 0.02236 0.03444 0.03788 Eigenvalues --- 0.05075 0.05383 0.09194 0.09897 0.10069 Eigenvalues --- 0.10678 0.11601 0.13067 0.14414 0.16000 Eigenvalues --- 0.16001 0.16008 0.16012 0.16041 0.16204 Eigenvalues --- 0.19815 0.22215 0.22976 0.23991 0.24980 Eigenvalues --- 0.25023 0.25217 0.28842 0.29006 0.30640 Eigenvalues --- 0.32452 0.34082 0.34310 0.34326 0.34605 Eigenvalues --- 0.35058 0.35549 0.35666 0.35971 0.42065 Eigenvalues --- 0.42770 0.45439 0.45820 0.47140 0.48208 Eigenvalues --- 0.53114 0.53347 0.53799 0.66667 1.03900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.91502010D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.44985 -0.25523 -1.05061 0.87980 0.05191 RFO-DIIS coefs: -0.07572 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00473263 RMS(Int)= 0.00002897 Iteration 2 RMS(Cart)= 0.00003261 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83996 0.00004 0.00028 0.00001 0.00029 2.84025 R2 2.86931 -0.00001 -0.00008 0.00000 -0.00008 2.86923 R3 2.06708 0.00001 0.00027 -0.00006 0.00021 2.06729 R4 2.06263 -0.00003 -0.00040 0.00009 -0.00032 2.06231 R5 2.62690 -0.00003 -0.00017 0.00016 -0.00001 2.62690 R6 2.64672 -0.00005 -0.00027 0.00008 -0.00019 2.64653 R7 5.45925 0.00001 -0.00055 0.00047 -0.00008 5.45916 R8 2.62925 -0.00016 -0.00023 -0.00004 -0.00027 2.62898 R9 3.63772 0.00014 -0.00056 0.00042 -0.00014 3.63758 R10 2.63260 0.00003 0.00002 -0.00000 0.00001 2.63261 R11 2.03875 0.00002 -0.00005 0.00010 0.00005 2.03880 R12 5.36241 -0.00009 -0.00126 0.00020 -0.00107 5.36134 R13 2.63946 -0.00003 0.00017 -0.00013 0.00003 2.63949 R14 2.57058 -0.00006 0.00012 -0.00016 -0.00005 2.57053 R15 2.60978 0.00007 0.00014 0.00003 0.00017 2.60995 R16 2.04513 -0.00000 -0.00003 0.00002 -0.00001 2.04512 R17 2.04885 0.00001 -0.00002 0.00003 0.00001 2.04885 R18 2.68721 -0.00002 -0.00002 -0.00004 -0.00005 2.68716 R19 2.05525 -0.00000 0.00000 -0.00000 0.00000 2.05525 R20 2.06710 0.00001 0.00000 0.00001 0.00002 2.06712 R21 2.06736 0.00000 0.00001 -0.00000 0.00001 2.06737 R22 2.56456 -0.00006 -0.00011 -0.00008 -0.00019 2.56437 R23 2.27003 0.00004 0.00010 0.00001 0.00011 2.27014 R24 1.83326 -0.00000 0.00003 -0.00002 0.00000 1.83326 A1 1.99494 0.00002 -0.00018 0.00015 -0.00003 1.99490 A2 1.92168 -0.00000 -0.00028 -0.00012 -0.00039 1.92129 A3 1.95336 -0.00001 0.00015 0.00006 0.00021 1.95357 A4 1.85770 -0.00003 -0.00090 -0.00000 -0.00091 1.85679 A5 1.87818 0.00001 0.00108 -0.00014 0.00094 1.87912 A6 1.84993 0.00001 0.00012 0.00004 0.00016 1.85009 A7 2.15582 0.00002 -0.00108 0.00075 -0.00033 2.15549 A8 2.09729 0.00003 0.00095 -0.00054 0.00041 2.09770 A9 1.54352 -0.00003 -0.00102 0.00072 -0.00031 1.54322 A10 2.03007 -0.00005 0.00013 -0.00021 -0.00008 2.02999 A11 2.64237 0.00001 0.00007 -0.00018 -0.00011 2.64227 A12 2.14425 0.00012 0.00031 0.00011 0.00042 2.14467 A13 2.07983 -0.00006 -0.00032 -0.00002 -0.00033 2.07950 A14 2.08402 0.00002 -0.00036 0.00026 -0.00010 2.08393 A15 2.11933 0.00004 0.00067 -0.00024 0.00043 2.11975 A16 2.73058 0.00001 -0.00012 0.00008 -0.00004 2.73055 A17 1.43328 -0.00005 -0.00056 0.00017 -0.00039 1.43288 A18 2.08579 0.00001 0.00007 -0.00000 0.00007 2.08586 A19 2.16900 -0.00009 0.00023 -0.00057 -0.00034 2.16866 A20 2.02839 0.00008 -0.00030 0.00057 0.00027 2.02866 A21 2.08917 -0.00001 0.00008 0.00003 0.00011 2.08929 A22 2.07692 -0.00000 -0.00003 -0.00008 -0.00011 2.07681 A23 2.11710 0.00001 -0.00006 0.00005 -0.00000 2.11709 A24 2.13724 -0.00002 -0.00027 0.00008 -0.00019 2.13705 A25 2.06939 0.00003 0.00020 -0.00002 0.00018 2.06957 A26 2.07655 -0.00001 0.00007 -0.00006 0.00001 2.07656 A27 2.06943 -0.00017 0.00007 -0.00069 -0.00063 2.06881 A28 1.84668 -0.00000 0.00004 -0.00001 0.00003 1.84671 A29 1.94201 -0.00001 0.00003 -0.00007 -0.00004 1.94197 A30 1.94262 -0.00001 0.00003 -0.00008 -0.00004 1.94258 A31 1.90938 0.00001 -0.00003 0.00008 0.00004 1.90942 A32 1.90888 0.00001 -0.00002 0.00007 0.00005 1.90893 A33 1.91292 0.00000 -0.00006 0.00002 -0.00004 1.91288 A34 0.88120 0.00000 0.00016 -0.00001 0.00015 0.88135 A35 1.93056 0.00002 0.00033 -0.00002 0.00031 1.93087 A36 2.21156 -0.00005 -0.00024 -0.00019 -0.00043 2.21113 A37 2.14080 0.00002 -0.00010 0.00021 0.00011 2.14091 A38 1.86353 -0.00001 0.00002 -0.00010 -0.00008 1.86345 D1 1.42163 0.00003 0.00637 -0.00030 0.00607 1.42770 D2 -1.71795 0.00002 0.00536 0.00045 0.00581 -1.71214 D3 1.42499 0.00002 0.00555 -0.00024 0.00531 1.43029 D4 -2.77186 0.00001 0.00488 -0.00029 0.00459 -2.76727 D5 0.37174 0.00000 0.00387 0.00046 0.00433 0.37607 D6 -2.76851 -0.00001 0.00406 -0.00023 0.00383 -2.76468 D7 -0.71907 0.00001 0.00494 -0.00027 0.00467 -0.71440 D8 2.42453 0.00000 0.00393 0.00048 0.00441 2.42894 D9 -0.71572 -0.00001 0.00412 -0.00022 0.00391 -0.71181 D10 -2.99435 0.00002 0.01079 0.00012 0.01091 -2.98344 D11 0.17160 0.00000 0.01150 0.00014 0.01164 0.18324 D12 1.16362 0.00003 0.01189 0.00018 0.01207 1.17570 D13 -1.95361 0.00001 0.01261 0.00020 0.01281 -1.94080 D14 -0.81330 0.00003 0.01169 0.00020 0.01189 -0.80141 D15 2.35266 0.00001 0.01241 0.00021 0.01262 2.36528 D16 -3.13789 0.00000 -0.00025 0.00002 -0.00023 -3.13812 D17 0.00177 0.00001 0.00072 -0.00071 0.00002 0.00178 D18 3.13681 0.00001 0.00084 -0.00029 0.00056 3.13737 D19 -0.00095 0.00001 0.00078 -0.00017 0.00062 -0.00034 D20 -0.00291 -0.00000 -0.00009 0.00041 0.00032 -0.00260 D21 -3.14068 0.00000 -0.00015 0.00053 0.00038 -3.14030 D22 -0.00759 0.00002 0.00044 0.00116 0.00161 -0.00599 D23 3.13783 0.00003 0.00038 0.00128 0.00167 3.13950 D24 -3.13786 -0.00001 -0.00055 0.00004 -0.00052 -3.13838 D25 0.00616 -0.00002 -0.00021 -0.00122 -0.00143 0.00473 D26 0.00118 -0.00001 -0.00115 0.00059 -0.00056 0.00062 D27 -3.14133 -0.00000 -0.00017 0.00026 0.00008 -3.14125 D28 -0.00309 0.00001 0.00092 -0.00014 0.00078 -0.00231 D29 3.14123 0.00001 0.00090 -0.00011 0.00079 -3.14116 D30 3.13944 -0.00000 -0.00008 0.00020 0.00012 3.13956 D31 0.00057 0.00000 -0.00009 0.00023 0.00014 0.00071 D32 -0.00175 -0.00001 0.00094 -0.00091 0.00003 -0.00173 D33 -3.14063 -0.00001 0.00092 -0.00088 0.00005 -3.14058 D34 -0.00084 0.00001 -0.00062 0.00115 0.00053 -0.00032 D35 3.14109 0.00001 0.00025 0.00020 0.00045 3.14154 D36 0.00200 -0.00000 -0.00032 -0.00014 -0.00046 0.00154 D37 -3.13996 -0.00000 -0.00030 -0.00011 -0.00041 -3.14037 D38 3.14109 -0.00000 -0.00031 -0.00017 -0.00048 3.14061 D39 -0.00087 -0.00001 -0.00028 -0.00014 -0.00043 -0.00130 D40 -0.01455 -0.00000 -0.00019 0.00006 -0.00013 -0.01468 D41 3.12968 0.00000 -0.00020 0.00009 -0.00011 3.12957 D42 0.00109 -0.00000 -0.00010 -0.00000 -0.00009 0.00099 D43 3.13884 -0.00001 -0.00003 -0.00012 -0.00016 3.13868 D44 -3.14013 -0.00000 -0.00012 -0.00003 -0.00015 -3.14028 D45 -0.00238 -0.00000 -0.00006 -0.00015 -0.00021 -0.00259 D46 -3.13318 -0.00000 0.00012 -0.00018 -0.00006 -3.13324 D47 -1.06101 0.00000 0.00012 -0.00013 -0.00001 -1.06102 D48 1.07810 -0.00001 0.00010 -0.00022 -0.00012 1.07798 D49 -3.11974 -0.00001 0.00169 -0.00016 0.00153 -3.11821 D50 -0.00134 0.00001 0.00100 -0.00018 0.00082 -0.00052 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.039774 0.001800 NO RMS Displacement 0.004733 0.001200 NO Predicted change in Energy=-8.303692D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206869 0.023750 0.014571 2 6 0 -0.122695 0.034652 1.515169 3 6 0 1.071085 -0.083322 2.217544 4 6 0 1.133628 -0.075663 3.607313 5 6 0 -0.044794 0.054613 4.338837 6 6 0 -1.262462 0.177474 3.665691 7 6 0 -1.285280 0.166667 2.284794 8 1 0 -2.237283 0.260097 1.774435 9 1 0 -2.172625 0.279354 4.242275 10 8 0 -0.104185 0.075150 5.697653 11 6 0 1.105493 -0.061320 6.432563 12 1 0 0.820501 -0.025847 7.481549 13 1 0 1.592825 -1.017415 6.220549 14 1 0 1.796558 0.758747 6.216316 15 1 0 2.091332 -0.170760 4.094918 16 35 0 2.740565 -0.266244 1.276955 17 6 0 -0.191134 -1.363650 -0.602036 18 8 0 -0.069550 -1.285844 -1.951343 19 1 0 -0.087139 -2.195921 -2.286872 20 8 0 -0.296204 -2.409113 -0.019710 21 1 0 -1.137494 0.496471 -0.312884 22 1 0 0.599911 0.598746 -0.443122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502997 0.000000 3 C 2.549063 1.390094 0.000000 4 C 3.835963 2.442864 1.391197 0.000000 5 C 4.327412 2.824813 2.400854 1.393118 0.000000 6 C 3.803759 2.438075 2.758729 2.410131 1.396759 7 C 2.517401 1.400484 2.370543 2.767471 2.402177 8 H 2.697324 2.142317 3.355530 3.851651 3.380146 9 H 4.669369 3.420409 3.840927 3.385339 2.141844 10 O 5.684242 4.182721 3.676619 2.434018 1.360268 11 C 6.551347 5.069361 4.215217 2.825426 2.391713 12 H 7.537487 6.040775 5.270279 3.887188 3.260651 13 H 6.545005 5.117661 4.143524 2.815451 2.715121 14 H 6.558626 5.129193 4.150369 2.818264 2.722372 15 H 4.687088 3.405762 2.138476 1.078888 2.161787 16 Br 3.219484 2.888865 1.924923 2.837100 4.151662 17 C 1.518331 2.538206 3.344020 4.597012 5.142481 18 O 2.366160 3.709884 4.486282 5.814708 6.431470 19 H 3.199674 4.408202 5.108260 6.381786 6.997623 20 O 2.434743 2.891012 3.504866 4.543644 5.012992 21 H 1.093963 2.141232 3.408380 4.566539 4.798723 22 H 1.091329 2.162236 2.786820 4.140737 4.855807 6 7 8 9 10 6 C 0.000000 7 C 1.381127 0.000000 8 H 2.129308 1.084207 0.000000 9 H 1.082231 2.152164 2.468762 0.000000 10 O 2.341142 3.612612 4.469446 2.537374 0.000000 11 C 3.649632 4.792886 5.742440 3.957206 1.421984 12 H 4.352108 5.610493 6.480968 4.420955 2.011847 13 H 4.013443 5.017540 6.005805 4.446773 2.084936 14 H 4.025067 5.030422 6.020866 4.458819 2.085459 15 H 3.399034 3.846025 4.930231 4.290179 2.729381 16 Br 4.682646 4.172599 5.030257 5.764567 5.267990 17 C 4.662221 3.445695 3.531415 5.485719 6.462490 18 O 5.925826 4.640328 4.579347 6.725598 7.769211 19 H 6.515167 5.283702 5.210505 7.287386 8.301246 20 O 4.605026 3.594948 3.756518 5.377111 6.236719 21 H 3.993299 2.622698 2.371141 4.676335 6.113248 22 H 4.530811 3.343975 3.616892 5.453615 6.203146 11 12 13 14 15 11 C 0.000000 12 H 1.087589 0.000000 13 H 1.093874 1.780396 0.000000 14 H 1.094003 1.780194 1.787813 0.000000 15 H 2.539378 3.620121 2.341718 2.334781 0.000000 16 Br 5.412555 6.499340 5.130370 5.132157 2.893361 17 C 7.270687 8.255753 7.060457 7.412517 5.356679 18 O 8.553950 9.558202 8.343582 8.623999 6.516908 19 H 9.055796 10.047640 8.751421 9.196879 7.040899 20 O 7.007761 7.949583 6.666790 7.300891 5.257444 21 H 7.130440 8.053555 7.241012 7.162954 5.504474 22 H 6.925774 7.952307 6.928374 6.767989 4.838417 16 17 18 19 20 16 Br 0.000000 17 C 3.650996 0.000000 18 O 4.399800 1.357006 0.000000 19 H 4.941703 1.882064 0.970118 0.000000 20 O 3.936393 1.201306 2.245954 2.286741 0.000000 21 H 4.260125 2.106954 2.646073 3.499836 3.039102 22 H 2.879109 2.121792 2.504913 3.417838 3.166941 21 22 21 H 0.000000 22 H 1.745279 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 -1.838227 0.971665 -0.831195 2 6 0 -0.364714 0.872213 -0.552147 3 6 0 0.275640 -0.317433 -0.224963 4 6 0 1.640215 -0.393994 0.034849 5 6 0 2.409709 0.765407 -0.031819 6 6 0 1.799515 1.978259 -0.359827 7 6 0 0.442158 2.015323 -0.612260 8 1 0 -0.019767 2.963584 -0.863117 9 1 0 2.405452 2.873531 -0.410359 10 8 0 3.749080 0.809900 0.201489 11 6 0 4.417536 -0.394650 0.554000 12 1 0 5.460627 -0.123091 0.699147 13 1 0 4.018311 -0.812815 1.482610 14 1 0 4.343946 -1.138441 -0.244875 15 1 0 2.079355 -1.347605 0.283405 16 35 0 -0.720170 -1.961020 -0.113985 17 6 0 -2.705217 1.057653 0.412293 18 8 0 -4.018148 0.944246 0.088536 19 1 0 -4.518537 1.027817 0.915431 20 8 0 -2.327913 1.228814 1.539893 21 1 0 -2.049639 1.870661 -1.417595 22 1 0 -2.197646 0.131701 -1.428084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8576684 0.3897968 0.2903251 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1080.7135040814 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. NBasis= 431 RedAO= T EigKep= 1.92D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 7.96D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262036/Gau-389872.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001185 0.000011 -0.000273 Ang= 0.14 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 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) = -3148.37739897 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026302 0.000010226 0.000016849 2 6 0.000054273 0.000076628 -0.000055454 3 6 -0.000202493 -0.000006995 0.000187464 4 6 0.000082706 0.000059604 -0.000147106 5 6 -0.000103548 -0.000020706 0.000011318 6 6 0.000041011 0.000018215 0.000035512 7 6 0.000024762 -0.000038212 -0.000008466 8 1 -0.000005031 -0.000018469 0.000014405 9 1 -0.000003980 -0.000002460 0.000001173 10 8 -0.000008020 -0.000011937 -0.000008462 11 6 0.000010116 0.000001496 0.000017896 12 1 -0.000000377 0.000001144 -0.000001358 13 1 -0.000002316 0.000000471 0.000004447 14 1 -0.000002319 -0.000000997 0.000002731 15 1 -0.000012669 -0.000004078 -0.000021764 16 35 0.000144235 -0.000059513 -0.000061134 17 6 0.000004593 0.000021266 -0.000049793 18 8 0.000003585 -0.000014601 0.000040435 19 1 0.000000038 -0.000004881 -0.000008477 20 8 0.000004083 -0.000009464 0.000010426 21 1 -0.000003896 -0.000005097 0.000019498 22 1 0.000001548 0.000008362 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202493 RMS 0.000051286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128207 RMS 0.000023405 Search for a local minimum. Step number 19 out of a maximum of 122 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 12 13 14 15 16 17 18 19 DE= -1.04D-06 DEPred=-8.30D-07 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-02 DXNew= 8.4853D-01 9.9270D-02 Trust test= 1.25D+00 RLast= 3.31D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 -1 1 1 1 1 1 -1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00075 0.00197 0.01304 0.01430 0.01433 Eigenvalues --- 0.01795 0.01852 0.02147 0.02161 0.02163 Eigenvalues --- 0.02186 0.02208 0.02234 0.03525 0.03779 Eigenvalues --- 0.05057 0.05384 0.09119 0.09882 0.10078 Eigenvalues --- 0.10677 0.11125 0.13257 0.14371 0.16000 Eigenvalues --- 0.16001 0.16013 0.16022 0.16041 0.16231 Eigenvalues --- 0.20580 0.22237 0.22999 0.23995 0.24929 Eigenvalues --- 0.25012 0.25289 0.28399 0.30395 0.30700 Eigenvalues --- 0.32561 0.34093 0.34311 0.34333 0.34646 Eigenvalues --- 0.35058 0.35557 0.35668 0.36058 0.42059 Eigenvalues --- 0.42904 0.44537 0.45804 0.47115 0.48243 Eigenvalues --- 0.53028 0.53358 0.54247 0.64919 1.03858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.03920812D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.23298 -0.27934 0.40581 -0.65718 0.29774 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00155537 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84025 -0.00003 0.00006 -0.00008 -0.00002 2.84023 R2 2.86923 0.00001 -0.00001 0.00005 0.00004 2.86927 R3 2.06729 -0.00000 0.00004 -0.00002 0.00002 2.06731 R4 2.06231 0.00001 -0.00006 0.00004 -0.00002 2.06229 R5 2.62690 -0.00005 0.00001 -0.00001 -0.00000 2.62689 R6 2.64653 -0.00000 -0.00009 0.00001 -0.00008 2.64645 R7 5.45916 0.00003 -0.00020 0.00028 0.00008 5.45924 R8 2.62898 -0.00010 -0.00010 -0.00010 -0.00021 2.62877 R9 3.63758 0.00013 -0.00010 0.00033 0.00022 3.63780 R10 2.63261 0.00008 -0.00000 0.00020 0.00020 2.63281 R11 2.03880 -0.00002 0.00003 -0.00009 -0.00006 2.03874 R12 5.36134 0.00000 -0.00020 0.00012 -0.00008 5.36126 R13 2.63949 -0.00006 -0.00000 -0.00012 -0.00012 2.63938 R14 2.57053 0.00002 -0.00004 0.00009 0.00005 2.57059 R15 2.60995 0.00000 0.00008 -0.00001 0.00007 2.61003 R16 2.04512 0.00000 -0.00000 0.00001 0.00001 2.04513 R17 2.04885 -0.00000 0.00001 -0.00002 -0.00001 2.04884 R18 2.68716 0.00002 -0.00003 0.00007 0.00004 2.68720 R19 2.05525 -0.00000 -0.00000 -0.00000 -0.00000 2.05524 R20 2.06712 -0.00000 0.00001 -0.00001 -0.00001 2.06712 R21 2.06737 -0.00000 0.00001 -0.00001 -0.00001 2.06736 R22 2.56437 -0.00003 -0.00004 -0.00006 -0.00010 2.56427 R23 2.27014 0.00001 0.00002 0.00000 0.00003 2.27016 R24 1.83326 0.00001 -0.00000 0.00002 0.00002 1.83327 A1 1.99490 -0.00002 -0.00006 0.00001 -0.00005 1.99485 A2 1.92129 -0.00001 -0.00013 -0.00010 -0.00023 1.92106 A3 1.95357 0.00001 0.00007 -0.00003 0.00004 1.95361 A4 1.85679 0.00002 -0.00021 0.00010 -0.00011 1.85668 A5 1.87912 0.00000 0.00025 0.00000 0.00025 1.87937 A6 1.85009 0.00000 0.00008 0.00003 0.00011 1.85020 A7 2.15549 0.00004 -0.00026 0.00019 -0.00008 2.15541 A8 2.09770 -0.00001 0.00025 -0.00009 0.00016 2.09786 A9 1.54322 0.00001 -0.00030 0.00016 -0.00014 1.54307 A10 2.02999 -0.00004 0.00002 -0.00010 -0.00009 2.02991 A11 2.64227 -0.00000 0.00006 -0.00007 -0.00002 2.64225 A12 2.14467 0.00005 0.00010 0.00006 0.00016 2.14483 A13 2.07950 -0.00001 -0.00010 0.00003 -0.00007 2.07943 A14 2.08393 0.00001 -0.00003 -0.00005 -0.00008 2.08385 A15 2.11975 0.00001 0.00013 0.00002 0.00015 2.11990 A16 2.73055 0.00002 -0.00008 0.00010 0.00002 2.73057 A17 1.43288 -0.00003 -0.00004 -0.00012 -0.00017 1.43272 A18 2.08586 -0.00002 0.00005 -0.00010 -0.00005 2.08581 A19 2.16866 0.00004 -0.00014 0.00029 0.00015 2.16881 A20 2.02866 -0.00002 0.00009 -0.00019 -0.00010 2.02856 A21 2.08929 -0.00000 0.00001 0.00003 0.00004 2.08933 A22 2.07681 0.00000 -0.00001 -0.00000 -0.00001 2.07679 A23 2.11709 0.00000 -0.00000 -0.00003 -0.00003 2.11706 A24 2.13705 0.00002 -0.00007 0.00008 0.00001 2.13705 A25 2.06957 0.00001 0.00006 0.00004 0.00010 2.06967 A26 2.07656 -0.00002 0.00001 -0.00012 -0.00010 2.07646 A27 2.06881 0.00006 -0.00027 0.00050 0.00024 2.06904 A28 1.84671 -0.00000 -0.00002 -0.00001 -0.00002 1.84669 A29 1.94197 0.00000 -0.00001 0.00003 0.00002 1.94199 A30 1.94258 0.00000 -0.00001 0.00003 0.00002 1.94260 A31 1.90942 -0.00000 0.00002 -0.00005 -0.00002 1.90940 A32 1.90893 -0.00000 0.00002 -0.00004 -0.00002 1.90891 A33 1.91288 0.00000 -0.00001 0.00003 0.00002 1.91291 A34 0.88135 -0.00002 0.00004 -0.00004 0.00000 0.88135 A35 1.93087 0.00003 0.00009 0.00007 0.00016 1.93103 A36 2.21113 -0.00002 -0.00014 -0.00000 -0.00014 2.21099 A37 2.14091 -0.00001 0.00004 -0.00007 -0.00003 2.14088 A38 1.86345 0.00001 -0.00004 0.00010 0.00006 1.86351 D1 1.42770 -0.00001 -0.00186 -0.00037 -0.00223 1.42547 D2 -1.71214 -0.00000 -0.00209 0.00024 -0.00186 -1.71400 D3 1.43029 -0.00001 -0.00218 -0.00015 -0.00233 1.42796 D4 -2.76727 -0.00001 -0.00226 -0.00031 -0.00257 -2.76984 D5 0.37607 -0.00000 -0.00249 0.00030 -0.00220 0.37387 D6 -2.76468 -0.00001 -0.00258 -0.00009 -0.00267 -2.76735 D7 -0.71440 -0.00001 -0.00220 -0.00036 -0.00256 -0.71696 D8 2.42894 -0.00000 -0.00244 0.00025 -0.00219 2.42675 D9 -0.71181 -0.00001 -0.00252 -0.00014 -0.00266 -0.71447 D10 -2.98344 0.00000 0.00290 -0.00001 0.00290 -2.98055 D11 0.18324 -0.00001 0.00308 0.00002 0.00310 0.18634 D12 1.17570 0.00001 0.00325 0.00005 0.00329 1.17899 D13 -1.94080 0.00001 0.00343 0.00007 0.00349 -1.93731 D14 -0.80141 -0.00000 0.00314 -0.00004 0.00310 -0.79831 D15 2.36528 -0.00001 0.00332 -0.00002 0.00330 2.36858 D16 -3.13812 -0.00000 0.00007 -0.00024 -0.00017 -3.13829 D17 0.00178 -0.00001 0.00030 -0.00083 -0.00053 0.00126 D18 3.13737 0.00000 0.00013 -0.00006 0.00007 3.13743 D19 -0.00034 0.00000 0.00007 0.00005 0.00011 -0.00022 D20 -0.00260 0.00001 -0.00009 0.00051 0.00041 -0.00218 D21 -3.14030 0.00001 -0.00015 0.00061 0.00046 -3.13984 D22 -0.00599 0.00002 0.00031 0.00075 0.00106 -0.00492 D23 3.13950 0.00002 0.00025 0.00086 0.00111 3.14060 D24 -3.13838 -0.00000 -0.00013 -0.00002 -0.00015 -3.13853 D25 0.00473 -0.00002 -0.00029 -0.00072 -0.00100 0.00373 D26 0.00062 0.00001 -0.00042 0.00077 0.00035 0.00096 D27 -3.14125 -0.00000 -0.00001 -0.00000 -0.00001 -3.14126 D28 -0.00231 -0.00000 0.00032 -0.00035 -0.00002 -0.00233 D29 -3.14116 -0.00000 0.00037 -0.00050 -0.00012 -3.14129 D30 3.13956 0.00001 -0.00010 0.00044 0.00034 3.13990 D31 0.00071 0.00000 -0.00005 0.00029 0.00024 0.00095 D32 -0.00173 -0.00001 0.00003 -0.00060 -0.00056 -0.00229 D33 -3.14058 -0.00001 0.00008 -0.00075 -0.00066 -3.14124 D34 -0.00032 0.00001 0.00010 0.00068 0.00077 0.00046 D35 3.14154 -0.00000 0.00021 -0.00022 -0.00000 3.14153 D36 0.00154 0.00000 -0.00013 0.00004 -0.00008 0.00145 D37 -3.14037 -0.00000 -0.00004 -0.00016 -0.00021 -3.14058 D38 3.14061 0.00000 -0.00017 0.00018 0.00001 3.14062 D39 -0.00130 -0.00000 -0.00009 -0.00003 -0.00011 -0.00141 D40 -0.01468 0.00000 -0.00008 0.00008 0.00001 -0.01468 D41 3.12957 -0.00000 -0.00003 -0.00006 -0.00009 3.12948 D42 0.00099 -0.00000 0.00001 -0.00013 -0.00012 0.00087 D43 3.13868 -0.00000 0.00007 -0.00024 -0.00017 3.13851 D44 -3.14028 0.00000 -0.00008 0.00008 0.00000 -3.14027 D45 -0.00259 -0.00000 -0.00002 -0.00002 -0.00004 -0.00263 D46 -3.13324 -0.00000 0.00003 -0.00015 -0.00013 -3.13337 D47 -1.06102 -0.00001 0.00004 -0.00020 -0.00016 -1.06118 D48 1.07798 0.00000 0.00001 -0.00011 -0.00010 1.07789 D49 -3.11821 -0.00000 0.00040 -0.00003 0.00037 -3.11784 D50 -0.00052 0.00000 0.00023 -0.00005 0.00018 -0.00035 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.008605 0.001800 NO RMS Displacement 0.001555 0.001200 NO Predicted change in Energy=-1.911104D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208149 0.023905 0.014552 2 6 0 -0.123634 0.034861 1.515119 3 6 0 1.070263 -0.083974 2.217146 4 6 0 1.133457 -0.076091 3.606774 5 6 0 -0.044693 0.054929 4.338803 6 6 0 -1.262480 0.178292 3.666092 7 6 0 -1.285837 0.167357 2.285166 8 1 0 -2.238055 0.261038 1.775268 9 1 0 -2.172405 0.280548 4.242992 10 8 0 -0.103744 0.075636 5.697660 11 6 0 1.105882 -0.061416 6.432591 12 1 0 0.820908 -0.025515 7.481566 13 1 0 1.592613 -1.017870 6.220833 14 1 0 1.797454 0.758172 6.216173 15 1 0 2.091318 -0.171914 4.093860 16 35 0 2.739318 -0.268535 1.275880 17 6 0 -0.190523 -1.363491 -0.602064 18 8 0 -0.065721 -1.285833 -1.951035 19 1 0 -0.082585 -2.195930 -2.286573 20 8 0 -0.296896 -2.408925 -0.019896 21 1 0 -1.139776 0.495013 -0.312413 22 1 0 0.597466 0.600364 -0.443329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502985 0.000000 3 C 2.548999 1.390091 0.000000 4 C 3.835879 2.442869 1.391087 0.000000 5 C 4.327451 2.824859 2.400803 1.393223 0.000000 6 C 3.803839 2.438078 2.758608 2.410134 1.396697 7 C 2.517474 1.400444 2.370443 2.767471 2.402187 8 H 2.697568 2.142337 3.355482 3.851645 3.380094 9 H 4.669461 3.420397 3.840810 3.385364 2.141784 10 O 5.684303 4.182787 3.676649 2.434233 1.360297 11 C 6.551731 5.069764 4.215656 2.825989 2.391925 12 H 7.537751 6.041050 5.270646 3.887705 3.260781 13 H 6.545683 5.118348 4.144215 2.816216 2.715456 14 H 6.559093 5.129685 4.150932 2.818838 2.722604 15 H 4.686859 3.405683 2.138304 1.078857 2.161944 16 Br 3.219322 2.888906 1.925042 2.837057 4.151729 17 C 1.518353 2.538174 3.342857 4.596156 5.142505 18 O 2.366270 3.709692 4.484268 5.812981 6.431186 19 H 3.199783 4.408058 5.106163 6.379970 6.997386 20 O 2.434692 2.891086 3.504123 4.543211 5.013227 21 H 1.093973 2.141065 3.408543 4.566594 4.798614 22 H 1.091318 2.162244 2.787468 4.141040 4.855786 6 7 8 9 10 6 C 0.000000 7 C 1.381167 0.000000 8 H 2.129274 1.084201 0.000000 9 H 1.082235 2.152184 2.468674 0.000000 10 O 2.341042 3.612599 4.469320 2.537205 0.000000 11 C 3.649673 4.793098 5.742521 3.957075 1.422005 12 H 4.351998 5.610539 6.480834 4.420629 2.011848 13 H 4.013609 5.017939 6.006053 4.446696 2.084968 14 H 4.025217 5.030762 6.021139 4.458850 2.085488 15 H 3.399058 3.845992 4.930192 4.290256 2.729790 16 Br 4.682644 4.172593 5.030316 5.764570 5.268168 17 C 4.662976 3.446637 3.533156 5.486829 6.462596 18 O 5.926889 4.641750 4.582268 6.727380 7.769015 19 H 6.516387 5.285237 5.213568 7.289410 8.301111 20 O 4.605708 3.595628 3.757581 5.378012 6.237051 21 H 3.992978 2.622234 2.370522 4.675899 6.113119 22 H 4.530439 3.343502 3.616282 5.453079 6.203126 11 12 13 14 15 11 C 0.000000 12 H 1.087588 0.000000 13 H 1.093870 1.780378 0.000000 14 H 1.093998 1.780175 1.787821 0.000000 15 H 2.540267 3.621039 2.342725 2.335729 0.000000 16 Br 5.413195 6.499992 5.131178 5.133005 2.893139 17 C 7.270656 8.255801 7.060521 7.412279 5.355218 18 O 8.553188 9.557639 8.342739 8.622800 6.514168 19 H 9.054967 10.047066 8.750433 9.195540 7.037927 20 O 7.008079 7.949972 6.667231 7.301052 5.256498 21 H 7.130755 8.053654 7.241413 7.163729 5.504544 22 H 6.926377 7.952710 6.929649 6.768592 4.838810 16 17 18 19 20 16 Br 0.000000 17 C 3.648228 0.000000 18 O 4.395010 1.356956 0.000000 19 H 4.936503 1.882066 0.970127 0.000000 20 O 3.934323 1.201319 2.245903 2.286728 0.000000 21 H 4.260640 2.106898 2.647657 3.500876 3.037906 22 H 2.880658 2.121992 2.504144 3.417496 3.167807 21 22 21 H 0.000000 22 H 1.745351 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 -1.837279 0.974183 -0.831225 2 6 0 -0.363868 0.873498 -0.552143 3 6 0 0.275428 -0.316774 -0.225176 4 6 0 1.639830 -0.394824 0.034511 5 6 0 2.410464 0.763976 -0.031646 6 6 0 1.801356 1.977467 -0.359047 7 6 0 0.444002 2.015892 -0.611508 8 1 0 -0.016979 2.964773 -0.861735 9 1 0 2.408062 2.872254 -0.409002 10 8 0 3.749894 0.807326 0.201708 11 6 0 4.417701 -0.397738 0.553780 12 1 0 5.460963 -0.126811 0.698863 13 1 0 4.018390 -0.815944 1.482331 14 1 0 4.343605 -1.141251 -0.245302 15 1 0 2.077879 -1.348951 0.282881 16 35 0 -0.722071 -1.959485 -0.114332 17 6 0 -2.704419 1.057543 0.412365 18 8 0 -4.017136 0.941793 0.088780 19 1 0 -4.517607 1.024116 0.915761 20 8 0 -2.327282 1.228827 1.540016 21 1 0 -2.048038 1.874903 -1.415230 22 1 0 -2.196880 0.135977 -1.430452 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8584233 0.3897489 0.2903819 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1080.7821759185 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. NBasis= 431 RedAO= T EigKep= 1.92D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 7.97D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262036/Gau-389872.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000214 0.000006 0.000257 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) = -3148.37739926 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040902 0.000006975 0.000012839 2 6 0.000051359 0.000035910 -0.000043830 3 6 -0.000141288 0.000012354 0.000113523 4 6 0.000008311 0.000044330 -0.000053822 5 6 -0.000032963 -0.000025540 0.000023692 6 6 0.000017144 0.000014937 0.000005990 7 6 0.000006437 -0.000020878 0.000012024 8 1 -0.000002751 -0.000011240 0.000003539 9 1 -0.000001607 -0.000001648 -0.000001143 10 8 0.000000370 -0.000010515 -0.000016931 11 6 0.000007460 0.000002377 -0.000010707 12 1 -0.000001751 0.000001025 -0.000001002 13 1 -0.000001132 -0.000000873 -0.000002224 14 1 -0.000000613 0.000000247 -0.000002942 15 1 0.000000994 -0.000000241 0.000010707 16 35 0.000114400 -0.000046167 -0.000052963 17 6 0.000009088 -0.000001596 -0.000028815 18 8 -0.000000400 0.000001319 0.000015862 19 1 0.000000073 0.000000538 0.000000793 20 8 0.000001195 -0.000002352 0.000010595 21 1 0.000001302 -0.000003049 0.000008424 22 1 0.000005275 0.000004087 -0.000003609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141288 RMS 0.000032441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088870 RMS 0.000014961 Search for a local minimum. Step number 20 out of a maximum of 122 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 12 13 14 15 16 17 18 19 20 DE= -2.86D-07 DEPred=-1.91D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 -1 1 1 1 1 1 -1 -1 1 1 1 0 0 1 0 Eigenvalues --- 0.00074 0.00200 0.00872 0.01430 0.01436 Eigenvalues --- 0.01775 0.01862 0.02102 0.02152 0.02163 Eigenvalues --- 0.02181 0.02206 0.02235 0.03586 0.03796 Eigenvalues --- 0.05063 0.05383 0.09054 0.09877 0.10086 Eigenvalues --- 0.10678 0.11418 0.13218 0.14763 0.15992 Eigenvalues --- 0.16001 0.16010 0.16037 0.16054 0.16156 Eigenvalues --- 0.20187 0.22202 0.22998 0.23723 0.24728 Eigenvalues --- 0.25014 0.25477 0.27173 0.30612 0.31862 Eigenvalues --- 0.33114 0.34096 0.34312 0.34351 0.34711 Eigenvalues --- 0.35059 0.35560 0.35670 0.36271 0.42223 Eigenvalues --- 0.42652 0.43412 0.45647 0.46843 0.47876 Eigenvalues --- 0.52789 0.53371 0.55189 0.61577 1.03850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.76135644D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.13071 -0.85086 -0.49393 0.41163 -0.34328 RFO-DIIS coefs: 0.14573 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00082646 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84023 -0.00001 -0.00007 0.00002 -0.00005 2.84018 R2 2.86927 0.00000 0.00004 -0.00000 0.00003 2.86931 R3 2.06731 -0.00001 -0.00003 0.00001 -0.00002 2.06729 R4 2.06229 0.00001 0.00004 -0.00001 0.00004 2.06233 R5 2.62689 -0.00003 0.00003 -0.00002 0.00001 2.62690 R6 2.64645 0.00001 -0.00003 0.00003 -0.00001 2.64645 R7 5.45924 0.00003 0.00043 0.00009 0.00053 5.45977 R8 2.62877 -0.00005 -0.00027 0.00009 -0.00019 2.62859 R9 3.63780 0.00009 0.00051 0.00010 0.00061 3.63842 R10 2.63281 0.00000 0.00023 -0.00013 0.00010 2.63291 R11 2.03874 0.00001 -0.00003 0.00003 -0.00000 2.03874 R12 5.36126 0.00002 -0.00005 0.00026 0.00020 5.36146 R13 2.63938 -0.00002 -0.00021 0.00008 -0.00012 2.63925 R14 2.57059 -0.00003 -0.00003 -0.00003 -0.00006 2.57053 R15 2.61003 -0.00000 0.00008 -0.00003 0.00005 2.61008 R16 2.04513 0.00000 0.00002 -0.00001 0.00001 2.04513 R17 2.04884 -0.00000 -0.00001 0.00001 -0.00000 2.04884 R18 2.68720 -0.00001 0.00002 -0.00001 0.00001 2.68722 R19 2.05524 -0.00000 -0.00001 0.00001 -0.00000 2.05524 R20 2.06712 0.00000 -0.00000 -0.00000 -0.00000 2.06711 R21 2.06736 0.00000 -0.00001 0.00000 -0.00001 2.06735 R22 2.56427 -0.00002 -0.00012 0.00002 -0.00010 2.56418 R23 2.27016 0.00001 0.00002 -0.00000 0.00002 2.27019 R24 1.83327 -0.00000 0.00001 -0.00001 0.00000 1.83328 A1 1.99485 -0.00001 -0.00001 -0.00000 -0.00001 1.99484 A2 1.92106 -0.00000 -0.00021 0.00009 -0.00012 1.92094 A3 1.95361 0.00000 -0.00000 -0.00001 -0.00001 1.95360 A4 1.85668 0.00001 0.00007 -0.00002 0.00005 1.85673 A5 1.87937 -0.00000 0.00007 -0.00003 0.00003 1.87941 A6 1.85020 0.00000 0.00010 -0.00002 0.00008 1.85028 A7 2.15541 0.00004 0.00025 -0.00004 0.00021 2.15563 A8 2.09786 -0.00002 -0.00007 0.00003 -0.00004 2.09782 A9 1.54307 0.00002 0.00020 -0.00005 0.00015 1.54322 A10 2.02991 -0.00003 -0.00019 0.00002 -0.00017 2.02974 A11 2.64225 -0.00000 -0.00013 0.00002 -0.00011 2.64214 A12 2.14483 0.00003 0.00022 -0.00007 0.00015 2.14498 A13 2.07943 -0.00001 -0.00008 0.00007 -0.00001 2.07942 A14 2.08385 0.00002 -0.00001 0.00003 0.00002 2.08387 A15 2.11990 -0.00001 0.00009 -0.00010 -0.00001 2.11989 A16 2.73057 0.00002 0.00010 0.00003 0.00013 2.73070 A17 1.43272 -0.00001 -0.00019 0.00007 -0.00013 1.43259 A18 2.08581 0.00000 -0.00004 -0.00001 -0.00005 2.08576 A19 2.16881 -0.00003 -0.00006 -0.00003 -0.00009 2.16873 A20 2.02856 0.00003 0.00010 0.00004 0.00014 2.02870 A21 2.08933 -0.00001 0.00004 -0.00003 0.00001 2.08933 A22 2.07679 0.00001 -0.00003 0.00006 0.00003 2.07683 A23 2.11706 0.00000 -0.00000 -0.00003 -0.00004 2.11703 A24 2.13705 0.00001 0.00005 0.00002 0.00008 2.13713 A25 2.06967 -0.00000 0.00012 -0.00009 0.00003 2.06970 A26 2.07646 -0.00001 -0.00018 0.00007 -0.00011 2.07635 A27 2.06904 -0.00004 -0.00008 -0.00002 -0.00010 2.06894 A28 1.84669 -0.00000 -0.00006 0.00006 0.00000 1.84669 A29 1.94199 -0.00000 -0.00000 -0.00003 -0.00003 1.94196 A30 1.94260 -0.00000 -0.00000 -0.00002 -0.00002 1.94257 A31 1.90940 0.00000 0.00001 0.00001 0.00002 1.90941 A32 1.90891 0.00000 0.00001 0.00000 0.00002 1.90893 A33 1.91291 0.00000 0.00004 -0.00002 0.00002 1.91292 A34 0.88135 -0.00001 -0.00002 -0.00004 -0.00006 0.88129 A35 1.93103 0.00000 0.00013 -0.00006 0.00006 1.93109 A36 2.21099 -0.00001 -0.00015 0.00004 -0.00011 2.21088 A37 2.14088 0.00001 0.00003 0.00002 0.00005 2.14093 A38 1.86351 -0.00000 0.00004 -0.00003 0.00001 1.86351 D1 1.42547 -0.00001 -0.00142 0.00005 -0.00137 1.42410 D2 -1.71400 -0.00000 -0.00086 -0.00010 -0.00096 -1.71496 D3 1.42796 -0.00001 -0.00177 -0.00003 -0.00180 1.42616 D4 -2.76984 -0.00000 -0.00149 0.00008 -0.00140 -2.77125 D5 0.37387 -0.00000 -0.00093 -0.00007 -0.00100 0.37287 D6 -2.76735 -0.00001 -0.00184 0.00001 -0.00184 -2.76919 D7 -0.71696 -0.00000 -0.00150 0.00010 -0.00139 -0.71836 D8 2.42675 0.00000 -0.00094 -0.00005 -0.00099 2.42576 D9 -0.71447 -0.00000 -0.00185 0.00003 -0.00183 -0.71630 D10 -2.98055 -0.00000 0.00102 -0.00003 0.00100 -2.97955 D11 0.18634 -0.00000 0.00091 0.00013 0.00104 0.18738 D12 1.17899 0.00000 0.00125 -0.00012 0.00113 1.18011 D13 -1.93731 0.00000 0.00113 0.00003 0.00117 -1.93614 D14 -0.79831 -0.00000 0.00107 -0.00007 0.00100 -0.79731 D15 2.36858 -0.00000 0.00095 0.00009 0.00104 2.36962 D16 -3.13829 0.00000 -0.00013 -0.00009 -0.00022 -3.13851 D17 0.00126 -0.00000 -0.00066 0.00005 -0.00061 0.00064 D18 3.13743 0.00000 0.00001 0.00005 0.00006 3.13749 D19 -0.00022 0.00000 0.00008 0.00008 0.00016 -0.00007 D20 -0.00218 0.00000 0.00052 -0.00008 0.00043 -0.00175 D21 -3.13984 0.00000 0.00059 -0.00006 0.00053 -3.13931 D22 -0.00492 0.00001 0.00191 -0.00010 0.00181 -0.00311 D23 3.14060 0.00001 0.00198 -0.00007 0.00191 -3.14067 D24 -3.13853 -0.00000 -0.00026 -0.00009 -0.00035 -3.13887 D25 0.00373 -0.00001 -0.00190 0.00004 -0.00186 0.00187 D26 0.00096 -0.00000 0.00042 0.00005 0.00047 0.00144 D27 -3.14126 -0.00000 0.00006 -0.00003 0.00003 -3.14123 D28 -0.00233 0.00000 -0.00000 -0.00013 -0.00013 -0.00246 D29 -3.14129 -0.00000 -0.00006 -0.00012 -0.00018 -3.14147 D30 3.13990 0.00000 0.00037 -0.00004 0.00033 3.14023 D31 0.00095 0.00000 0.00031 -0.00004 0.00028 0.00122 D32 -0.00229 -0.00001 -0.00136 -0.00027 -0.00163 -0.00392 D33 -3.14124 -0.00001 -0.00141 -0.00027 -0.00168 3.14026 D34 0.00046 0.00001 0.00171 0.00018 0.00189 0.00235 D35 3.14153 0.00000 0.00022 -0.00001 0.00021 -3.14145 D36 0.00145 0.00000 -0.00013 0.00010 -0.00004 0.00142 D37 -3.14058 -0.00000 -0.00026 0.00004 -0.00021 -3.14079 D38 3.14062 0.00000 -0.00008 0.00009 0.00001 3.14063 D39 -0.00141 -0.00000 -0.00021 0.00004 -0.00017 -0.00158 D40 -0.01468 0.00000 0.00006 0.00010 0.00015 -0.01452 D41 3.12948 0.00000 0.00001 0.00010 0.00010 3.12958 D42 0.00087 -0.00000 -0.00014 0.00001 -0.00013 0.00075 D43 3.13851 -0.00000 -0.00021 -0.00002 -0.00022 3.13829 D44 -3.14027 0.00000 -0.00001 0.00006 0.00005 -3.14022 D45 -0.00263 -0.00000 -0.00008 0.00004 -0.00005 -0.00268 D46 -3.13337 -0.00000 -0.00026 0.00001 -0.00026 -3.13362 D47 -1.06118 -0.00000 -0.00029 0.00003 -0.00025 -1.06143 D48 1.07789 -0.00000 -0.00024 -0.00002 -0.00027 1.07762 D49 -3.11784 -0.00000 -0.00009 0.00014 0.00005 -3.11779 D50 -0.00035 0.00000 0.00002 -0.00001 0.00001 -0.00034 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004726 0.001800 NO RMS Displacement 0.000827 0.001200 YES Predicted change in Energy=-1.238915D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208780 0.024105 0.014607 2 6 0 -0.124000 0.035028 1.515131 3 6 0 1.069819 -0.084363 2.217205 4 6 0 1.133199 -0.076235 3.606724 5 6 0 -0.044891 0.055070 4.338904 6 6 0 -1.262639 0.178607 3.666286 7 6 0 -1.286085 0.167610 2.285335 8 1 0 -2.238396 0.261229 1.775600 9 1 0 -2.172550 0.280888 4.243208 10 8 0 -0.103670 0.075823 5.697741 11 6 0 1.106170 -0.061299 6.432320 12 1 0 0.821542 -0.025092 7.481378 13 1 0 1.592618 -1.017906 6.220608 14 1 0 1.797823 0.758100 6.215464 15 1 0 2.091059 -0.172504 4.093721 16 35 0 2.738944 -0.271037 1.275815 17 6 0 -0.190048 -1.363257 -0.602099 18 8 0 -0.064308 -1.285532 -1.950926 19 1 0 -0.080551 -2.195630 -2.286496 20 8 0 -0.296399 -2.408724 -0.019964 21 1 0 -1.140921 0.494402 -0.312020 22 1 0 0.596247 0.601339 -0.443377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502957 0.000000 3 C 2.549121 1.390096 0.000000 4 C 3.835920 2.442885 1.390987 0.000000 5 C 4.327512 2.824952 2.400756 1.393279 0.000000 6 C 3.803846 2.438151 2.758505 2.410089 1.396633 7 C 2.517416 1.400440 2.370319 2.767392 2.402159 8 H 2.697529 2.142355 3.355404 3.851565 3.380014 9 H 4.669410 3.420440 3.840710 3.385355 2.141748 10 O 5.684341 4.182859 3.676530 2.434198 1.360266 11 C 6.551597 5.069649 4.215335 2.825765 2.391835 12 H 7.537682 6.041007 5.270358 3.887504 3.260717 13 H 6.545629 5.118296 4.143918 2.816061 2.715423 14 H 6.558646 5.129266 4.150399 2.818398 2.722375 15 H 4.686906 3.405684 2.138227 1.078856 2.161987 16 Br 3.219756 2.889186 1.925367 2.837164 4.151939 17 C 1.518371 2.538154 3.342350 4.595824 5.142590 18 O 2.366293 3.709581 4.483566 5.812392 6.431139 19 H 3.199803 4.407957 5.105303 6.379268 6.997345 20 O 2.434652 2.891048 3.503445 4.542810 5.013309 21 H 1.093961 2.140943 3.408713 4.566597 4.798478 22 H 1.091338 2.162225 2.788038 4.141345 4.855891 6 7 8 9 10 6 C 0.000000 7 C 1.381194 0.000000 8 H 2.129231 1.084201 0.000000 9 H 1.082238 2.152189 2.468564 0.000000 10 O 2.341064 3.612623 4.469298 2.537318 0.000000 11 C 3.649623 4.792991 5.742403 3.957184 1.422013 12 H 4.352037 5.610534 6.480826 4.420855 2.011855 13 H 4.013563 5.017843 6.005909 4.446736 2.084952 14 H 4.024990 5.030415 6.020826 4.458855 2.085477 15 H 3.399010 3.845912 4.930111 4.290253 2.729722 16 Br 4.682862 4.172816 5.030607 5.764791 5.268225 17 C 4.663358 3.447046 3.533856 5.487306 6.462693 18 O 5.927291 4.642227 4.583244 6.727975 7.768973 19 H 6.516897 5.285816 5.214698 7.290174 8.301089 20 O 4.606120 3.596022 3.758198 5.378530 6.237168 21 H 3.992677 2.621855 2.370017 4.675463 6.112964 22 H 4.530286 3.343227 3.615901 5.452798 6.203175 11 12 13 14 15 11 C 0.000000 12 H 1.087588 0.000000 13 H 1.093869 1.780387 0.000000 14 H 1.093995 1.780183 1.787829 0.000000 15 H 2.539964 3.620721 2.342390 2.335338 0.000000 16 Br 5.412899 6.499687 5.130580 5.132735 2.893105 17 C 7.270373 8.255701 7.060205 7.411542 5.354631 18 O 8.552636 9.557290 8.342121 8.621711 6.513233 19 H 9.054359 10.046709 8.749705 9.194353 7.036768 20 O 7.007822 7.949945 6.666895 7.300349 5.255763 21 H 7.130522 8.053459 7.241170 7.163366 5.504636 22 H 6.926349 7.952667 6.929892 6.768199 4.839272 16 17 18 19 20 16 Br 0.000000 17 C 3.646710 0.000000 18 O 4.393094 1.356903 0.000000 19 H 4.933930 1.882027 0.970128 0.000000 20 O 3.932182 1.201330 2.245895 2.286738 0.000000 21 H 4.261510 2.106941 2.648259 3.501315 3.037541 22 H 2.882327 2.122048 2.503861 3.417335 3.168056 21 22 21 H 0.000000 22 H 1.745407 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 -1.836760 0.975903 -0.831301 2 6 0 -0.363453 0.874365 -0.552131 3 6 0 0.275492 -0.316245 -0.225692 4 6 0 1.639786 -0.395045 0.033805 5 6 0 2.410881 0.763568 -0.031415 6 6 0 1.802196 1.977454 -0.357863 7 6 0 0.444841 2.016512 -0.610370 8 1 0 -0.015757 2.965829 -0.859646 9 1 0 2.409129 2.872141 -0.406920 10 8 0 3.750281 0.806127 0.202082 11 6 0 4.417425 -0.399626 0.553079 12 1 0 5.460864 -0.129433 0.698262 13 1 0 4.017955 -0.818341 1.481331 14 1 0 4.342777 -1.142420 -0.246614 15 1 0 2.077431 -1.349473 0.281723 16 35 0 -0.722899 -1.958769 -0.114470 17 6 0 -2.704112 1.057156 0.412302 18 8 0 -4.016690 0.941063 0.088501 19 1 0 -4.517270 1.022084 0.915545 20 8 0 -2.327087 1.227258 1.540181 21 1 0 -2.047073 1.877791 -1.413639 22 1 0 -2.196428 0.138885 -1.432183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8587991 0.3897447 0.2904125 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1080.8120509489 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. NBasis= 431 RedAO= T EigKep= 1.92D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 7.97D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262036/Gau-389872.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000211 0.000009 0.000115 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.37739944 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000551 0.000000778 0.000002622 2 6 0.000025082 0.000001695 0.000005259 3 6 -0.000042298 -0.000000193 0.000000287 4 6 -0.000015240 0.000020194 0.000003370 5 6 0.000030241 -0.000012935 0.000005359 6 6 -0.000013311 0.000004682 -0.000011727 7 6 -0.000005889 0.000000346 0.000019629 8 1 0.000000794 -0.000000471 -0.000003602 9 1 -0.000000462 -0.000000113 -0.000001937 10 8 -0.000000518 -0.000006492 -0.000003324 11 6 -0.000001504 0.000001526 -0.000002397 12 1 -0.000001027 0.000000281 -0.000001125 13 1 0.000000887 -0.000000091 0.000000576 14 1 0.000000656 0.000000375 -0.000000145 15 1 -0.000001178 0.000001067 0.000007597 16 35 0.000021837 -0.000007960 -0.000019336 17 6 0.000003826 -0.000005931 0.000013175 18 8 -0.000000013 0.000000777 -0.000007307 19 1 -0.000000597 0.000000261 -0.000000382 20 8 -0.000000621 0.000002879 -0.000004392 21 1 -0.000000113 -0.000000520 -0.000001738 22 1 -0.000001104 -0.000000155 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042298 RMS 0.000009806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022579 RMS 0.000004364 Search for a local minimum. Step number 21 out of a maximum of 122 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 12 13 14 15 16 17 18 19 20 21 DE= -1.87D-07 DEPred=-1.24D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 6.92D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 -1 1 1 1 1 1 -1 -1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00074 0.00201 0.00698 0.01430 0.01435 Eigenvalues --- 0.01774 0.01884 0.02076 0.02154 0.02166 Eigenvalues --- 0.02181 0.02207 0.02235 0.03627 0.03807 Eigenvalues --- 0.05094 0.05388 0.08852 0.09913 0.10085 Eigenvalues --- 0.10678 0.11694 0.12967 0.14562 0.15980 Eigenvalues --- 0.16001 0.16008 0.16037 0.16052 0.16228 Eigenvalues --- 0.19330 0.22235 0.22981 0.23638 0.24949 Eigenvalues --- 0.25023 0.25476 0.26947 0.30613 0.31938 Eigenvalues --- 0.33251 0.34088 0.34312 0.34358 0.34664 Eigenvalues --- 0.35059 0.35558 0.35669 0.36326 0.42096 Eigenvalues --- 0.43047 0.44046 0.45750 0.47033 0.48461 Eigenvalues --- 0.52867 0.53375 0.55469 0.59506 1.03902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.84375568D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.18382 -0.20836 0.02009 0.00444 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010754 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84018 -0.00000 -0.00001 0.00000 -0.00001 2.84017 R2 2.86931 0.00000 0.00001 0.00000 0.00001 2.86931 R3 2.06729 0.00000 -0.00001 0.00000 -0.00000 2.06729 R4 2.06233 -0.00000 0.00001 -0.00001 0.00000 2.06233 R5 2.62690 -0.00002 0.00000 -0.00004 -0.00003 2.62687 R6 2.64645 0.00001 0.00000 0.00002 0.00002 2.64647 R7 5.45977 -0.00000 0.00010 -0.00003 0.00006 5.45983 R8 2.62859 -0.00000 -0.00003 0.00002 -0.00001 2.62858 R9 3.63842 0.00002 0.00011 0.00002 0.00012 3.63854 R10 2.63291 -0.00002 0.00001 -0.00003 -0.00002 2.63290 R11 2.03874 0.00000 0.00000 0.00000 0.00000 2.03875 R12 5.36146 0.00001 0.00004 0.00007 0.00011 5.36157 R13 2.63925 0.00001 -0.00002 0.00004 0.00002 2.63927 R14 2.57053 -0.00001 -0.00001 -0.00000 -0.00001 2.57052 R15 2.61008 -0.00001 0.00001 -0.00002 -0.00001 2.61007 R16 2.04513 -0.00000 0.00000 -0.00000 -0.00000 2.04513 R17 2.04884 0.00000 0.00000 0.00000 0.00000 2.04885 R18 2.68722 -0.00000 0.00000 -0.00001 -0.00000 2.68721 R19 2.05524 -0.00000 -0.00000 -0.00000 -0.00000 2.05524 R20 2.06711 0.00000 -0.00000 0.00000 0.00000 2.06711 R21 2.06735 0.00000 -0.00000 0.00000 0.00000 2.06735 R22 2.56418 0.00001 -0.00002 0.00002 0.00001 2.56418 R23 2.27019 -0.00000 0.00000 -0.00001 -0.00000 2.27018 R24 1.83328 -0.00000 0.00000 0.00000 0.00000 1.83328 A1 1.99484 0.00000 -0.00000 0.00001 0.00001 1.99485 A2 1.92094 0.00000 -0.00002 0.00002 0.00000 1.92094 A3 1.95360 0.00000 -0.00000 0.00000 -0.00000 1.95359 A4 1.85673 -0.00000 0.00002 -0.00002 -0.00001 1.85672 A5 1.87941 -0.00000 -0.00000 0.00000 -0.00000 1.87941 A6 1.85028 -0.00000 0.00001 -0.00001 -0.00000 1.85027 A7 2.15563 -0.00000 0.00004 -0.00003 0.00001 2.15563 A8 2.09782 0.00000 -0.00001 0.00002 0.00001 2.09783 A9 1.54322 -0.00001 0.00003 -0.00005 -0.00001 1.54321 A10 2.02974 -0.00000 -0.00003 0.00001 -0.00002 2.02972 A11 2.64214 0.00000 -0.00002 0.00002 0.00000 2.64215 A12 2.14498 0.00001 0.00002 -0.00001 0.00001 2.14499 A13 2.07942 -0.00000 0.00000 0.00001 0.00001 2.07943 A14 2.08387 0.00001 0.00001 0.00002 0.00002 2.08389 A15 2.11989 -0.00001 -0.00001 -0.00002 -0.00003 2.11986 A16 2.73070 0.00000 0.00002 -0.00001 0.00002 2.73072 A17 1.43259 0.00000 -0.00002 0.00003 0.00001 1.43260 A18 2.08576 -0.00000 -0.00001 -0.00000 -0.00001 2.08575 A19 2.16873 0.00000 -0.00002 0.00003 0.00001 2.16874 A20 2.02870 -0.00000 0.00003 -0.00003 -0.00000 2.02870 A21 2.08933 -0.00000 -0.00000 -0.00001 -0.00001 2.08933 A22 2.07683 0.00000 0.00001 0.00002 0.00002 2.07685 A23 2.11703 0.00000 -0.00001 -0.00001 -0.00001 2.11701 A24 2.13713 0.00000 0.00001 -0.00000 0.00001 2.13715 A25 2.06970 -0.00000 0.00000 -0.00003 -0.00002 2.06968 A26 2.07635 0.00000 -0.00002 0.00003 0.00001 2.07635 A27 2.06894 -0.00000 -0.00002 0.00003 0.00000 2.06895 A28 1.84669 -0.00000 0.00000 -0.00002 -0.00002 1.84667 A29 1.94196 0.00000 -0.00001 0.00002 0.00001 1.94197 A30 1.94257 0.00000 -0.00000 0.00001 0.00001 1.94258 A31 1.90941 0.00000 0.00000 -0.00000 -0.00000 1.90941 A32 1.90893 0.00000 0.00000 -0.00000 0.00000 1.90893 A33 1.91292 -0.00000 0.00000 -0.00000 0.00000 1.91293 A34 0.88129 -0.00000 -0.00001 -0.00001 -0.00002 0.88128 A35 1.93109 -0.00000 0.00001 -0.00001 -0.00001 1.93108 A36 2.21088 0.00000 -0.00002 0.00003 0.00001 2.21089 A37 2.14093 -0.00000 0.00001 -0.00001 -0.00000 2.14093 A38 1.86351 0.00000 0.00000 0.00001 0.00001 1.86352 D1 1.42410 -0.00000 -0.00022 -0.00000 -0.00023 1.42388 D2 -1.71496 -0.00000 -0.00016 0.00001 -0.00015 -1.71511 D3 1.42616 -0.00000 -0.00030 0.00003 -0.00027 1.42589 D4 -2.77125 -0.00000 -0.00022 -0.00001 -0.00022 -2.77147 D5 0.37287 -0.00000 -0.00015 0.00000 -0.00015 0.37273 D6 -2.76919 -0.00000 -0.00029 0.00002 -0.00027 -2.76946 D7 -0.71836 -0.00000 -0.00021 -0.00001 -0.00023 -0.71858 D8 2.42576 0.00000 -0.00015 -0.00000 -0.00015 2.42562 D9 -0.71630 -0.00000 -0.00029 0.00002 -0.00027 -0.71657 D10 -2.97955 -0.00000 0.00006 -0.00001 0.00005 -2.97950 D11 0.18738 0.00000 0.00006 0.00003 0.00009 0.18747 D12 1.18011 -0.00000 0.00007 -0.00003 0.00005 1.18016 D13 -1.93614 -0.00000 0.00007 0.00001 0.00008 -1.93606 D14 -0.79731 -0.00000 0.00005 -0.00000 0.00005 -0.79725 D15 2.36962 0.00000 0.00005 0.00003 0.00009 2.36971 D16 -3.13851 0.00000 -0.00004 0.00002 -0.00002 -3.13853 D17 0.00064 -0.00000 -0.00010 0.00001 -0.00009 0.00055 D18 3.13749 -0.00000 0.00001 -0.00007 -0.00006 3.13744 D19 -0.00007 -0.00000 0.00002 -0.00004 -0.00002 -0.00009 D20 -0.00175 -0.00000 0.00007 -0.00005 0.00002 -0.00173 D21 -3.13931 0.00000 0.00009 -0.00003 0.00005 -3.13926 D22 -0.00311 -0.00000 0.00030 -0.00010 0.00020 -0.00292 D23 -3.14067 0.00000 0.00032 -0.00008 0.00023 -3.14044 D24 -3.13887 0.00000 -0.00006 0.00003 -0.00003 -3.13891 D25 0.00187 -0.00000 -0.00031 0.00006 -0.00025 0.00162 D26 0.00144 0.00000 0.00008 0.00007 0.00015 0.00158 D27 -3.14123 0.00000 0.00000 0.00001 0.00002 -3.14121 D28 -0.00246 -0.00000 -0.00003 -0.00009 -0.00012 -0.00258 D29 -3.14147 -0.00000 -0.00003 -0.00008 -0.00012 -3.14158 D30 3.14023 -0.00000 0.00005 -0.00004 0.00001 3.14024 D31 0.00122 -0.00000 0.00004 -0.00003 0.00002 0.00124 D32 -0.00392 -0.00000 -0.00029 -0.00014 -0.00043 -0.00434 D33 3.14026 -0.00000 -0.00029 -0.00013 -0.00042 3.13984 D34 0.00235 0.00000 0.00033 0.00009 0.00041 0.00276 D35 -3.14145 -0.00000 0.00004 -0.00000 0.00004 -3.14141 D36 0.00142 0.00000 -0.00000 0.00005 0.00005 0.00146 D37 -3.14079 0.00000 -0.00003 0.00005 0.00001 -3.14077 D38 3.14063 0.00000 0.00000 0.00004 0.00004 3.14067 D39 -0.00158 0.00000 -0.00003 0.00004 0.00001 -0.00157 D40 -0.01452 0.00000 0.00003 0.00005 0.00008 -0.01444 D41 3.12958 0.00000 0.00002 0.00006 0.00009 3.12967 D42 0.00075 0.00000 -0.00002 0.00003 0.00001 0.00075 D43 3.13829 -0.00000 -0.00004 0.00001 -0.00003 3.13826 D44 -3.14022 0.00000 0.00001 0.00003 0.00004 -3.14018 D45 -0.00268 0.00000 -0.00001 0.00001 0.00000 -0.00267 D46 -3.13362 -0.00000 -0.00004 -0.00001 -0.00006 -3.13368 D47 -1.06143 -0.00000 -0.00004 -0.00002 -0.00007 -1.06149 D48 1.07762 0.00000 -0.00005 -0.00000 -0.00005 1.07757 D49 -3.11779 0.00000 -0.00001 0.00005 0.00004 -3.11774 D50 -0.00034 -0.00000 -0.00001 0.00002 0.00001 -0.00033 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000635 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-6.675082D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.503 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5184 -DE/DX = 0.0 ! ! R3 R(1,21) 1.094 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0913 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3901 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4004 -DE/DX = 0.0 ! ! R7 R(2,16) 2.8892 -DE/DX = 0.0 ! ! R8 R(3,4) 1.391 -DE/DX = 0.0 ! ! R9 R(3,16) 1.9254 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0789 -DE/DX = 0.0 ! ! R12 R(4,16) 2.8372 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3966 -DE/DX = 0.0 ! ! R14 R(5,10) 1.3603 -DE/DX = 0.0 ! ! R15 R(6,7) 1.3812 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0822 -DE/DX = 0.0 ! ! R17 R(7,8) 1.0842 -DE/DX = 0.0 ! ! R18 R(10,11) 1.422 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0876 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0939 -DE/DX = 0.0 ! ! R21 R(11,14) 1.094 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3569 -DE/DX = 0.0 ! ! R23 R(17,20) 1.2013 -DE/DX = 0.0 ! ! R24 R(18,19) 0.9701 -DE/DX = 0.0 ! ! A1 A(2,1,17) 114.296 -DE/DX = 0.0 ! ! A2 A(2,1,21) 110.0616 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.9329 -DE/DX = 0.0 ! ! A4 A(17,1,21) 106.3827 -DE/DX = 0.0 ! ! A5 A(17,1,22) 107.6822 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.013 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.5083 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.1962 -DE/DX = 0.0 ! ! A9 A(1,2,16) 88.4201 -DE/DX = 0.0 ! ! A10 A(3,2,7) 116.2954 -DE/DX = 0.0 ! ! A11 A(7,2,16) 151.3837 -DE/DX = 0.0 ! ! A12 A(2,3,4) 122.8984 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.1421 -DE/DX = 0.0 ! ! A14 A(3,4,15) 119.397 -DE/DX = 0.0 ! ! A15 A(5,4,15) 121.4609 -DE/DX = 0.0 ! ! A16 A(5,4,16) 156.4576 -DE/DX = 0.0 ! ! A17 A(15,4,16) 82.0814 -DE/DX = 0.0 ! ! A18 A(4,5,6) 119.5052 -DE/DX = 0.0 ! ! A19 A(4,5,10) 124.2588 -DE/DX = 0.0 ! ! A20 A(6,5,10) 116.2359 -DE/DX = 0.0 ! ! A21 A(5,6,7) 119.7101 -DE/DX = 0.0 ! ! A22 A(5,6,9) 118.9933 -DE/DX = 0.0 ! ! A23 A(7,6,9) 121.2966 -DE/DX = 0.0 ! ! A24 A(2,7,6) 122.4487 -DE/DX = 0.0 ! ! A25 A(2,7,8) 118.5851 -DE/DX = 0.0 ! ! A26 A(6,7,8) 118.9658 -DE/DX = 0.0 ! ! A27 A(5,10,11) 118.5417 -DE/DX = 0.0 ! ! A28 A(10,11,12) 105.8076 -DE/DX = 0.0 ! ! A29 A(10,11,13) 111.266 -DE/DX = 0.0 ! ! A30 A(10,11,14) 111.3013 -DE/DX = 0.0 ! ! A31 A(12,11,13) 109.4013 -DE/DX = 0.0 ! ! A32 A(12,11,14) 109.3734 -DE/DX = 0.0 ! ! A33 A(13,11,14) 109.6024 -DE/DX = 0.0 ! ! A34 A(2,16,4) 50.4945 -DE/DX = 0.0 ! ! A35 A(1,17,18) 110.6434 -DE/DX = 0.0 ! ! A36 A(1,17,20) 126.674 -DE/DX = 0.0 ! ! A37 A(18,17,20) 122.6662 -DE/DX = 0.0 ! ! A38 A(17,18,19) 106.7715 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 81.5951 -DE/DX = 0.0 ! ! D2 D(17,1,2,7) -98.2601 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) 81.7128 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) -158.7808 -DE/DX = 0.0 ! ! D5 D(21,1,2,7) 21.364 -DE/DX = 0.0 ! ! D6 D(21,1,2,16) -158.663 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -41.1588 -DE/DX = 0.0 ! ! D8 D(22,1,2,7) 138.986 -DE/DX = 0.0 ! ! D9 D(22,1,2,16) -41.041 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) -170.7157 -DE/DX = 0.0 ! ! D11 D(2,1,17,20) 10.736 -DE/DX = 0.0 ! ! D12 D(21,1,17,18) 67.6155 -DE/DX = 0.0 ! ! D13 D(21,1,17,20) -110.9328 -DE/DX = 0.0 ! ! D14 D(22,1,17,18) -45.6823 -DE/DX = 0.0 ! ! D15 D(22,1,17,20) 135.7694 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -179.8235 -DE/DX = 0.0 ! ! D17 D(7,2,3,4) 0.0369 -DE/DX = 0.0 ! ! D18 D(1,2,7,6) 179.7652 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) -0.0038 -DE/DX = 0.0 ! ! D20 D(3,2,7,6) -0.1002 -DE/DX = 0.0 ! ! D21 D(3,2,7,8) -179.8692 -DE/DX = 0.0 ! ! D22 D(16,2,7,6) -0.1784 -DE/DX = 0.0 ! ! D23 D(16,2,7,8) -179.9474 -DE/DX = 0.0 ! ! D24 D(1,2,16,4) -179.8443 -DE/DX = 0.0 ! ! D25 D(7,2,16,4) 0.107 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 0.0823 -DE/DX = 0.0 ! ! D27 D(2,3,4,15) -179.9793 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.1411 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -179.9928 -DE/DX = 0.0 ! ! D30 D(15,4,5,6) 179.9219 -DE/DX = 0.0 ! ! D31 D(15,4,5,10) 0.0702 -DE/DX = 0.0 ! ! D32 D(16,4,5,6) -0.2245 -DE/DX = 0.0 ! ! D33 D(16,4,5,10) 179.9238 -DE/DX = 0.0 ! ! D34 D(5,4,16,2) 0.1345 -DE/DX = 0.0 ! ! D35 D(15,4,16,2) -179.9916 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 0.0812 -DE/DX = 0.0 ! ! D37 D(4,5,6,9) -179.9538 -DE/DX = 0.0 ! ! D38 D(10,5,6,7) 179.9446 -DE/DX = 0.0 ! ! D39 D(10,5,6,9) -0.0904 -DE/DX = 0.0 ! ! D40 D(4,5,10,11) -0.8321 -DE/DX = 0.0 ! ! D41 D(6,5,10,11) 179.3117 -DE/DX = 0.0 ! ! D42 D(5,6,7,2) 0.0427 -DE/DX = 0.0 ! ! D43 D(5,6,7,8) 179.8108 -DE/DX = 0.0 ! ! D44 D(9,6,7,2) -179.9215 -DE/DX = 0.0 ! ! D45 D(9,6,7,8) -0.1533 -DE/DX = 0.0 ! ! D46 D(5,10,11,12) -179.5434 -DE/DX = 0.0 ! ! D47 D(5,10,11,13) -60.8153 -DE/DX = 0.0 ! ! D48 D(5,10,11,14) 61.743 -DE/DX = 0.0 ! ! D49 D(1,17,18,19) -178.6361 -DE/DX = 0.0 ! ! D50 D(20,17,18,19) -0.0192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208780 0.024105 0.014607 2 6 0 -0.124000 0.035028 1.515131 3 6 0 1.069819 -0.084363 2.217205 4 6 0 1.133199 -0.076235 3.606724 5 6 0 -0.044891 0.055070 4.338904 6 6 0 -1.262639 0.178607 3.666286 7 6 0 -1.286085 0.167610 2.285335 8 1 0 -2.238396 0.261229 1.775600 9 1 0 -2.172550 0.280888 4.243208 10 8 0 -0.103670 0.075823 5.697741 11 6 0 1.106170 -0.061299 6.432320 12 1 0 0.821542 -0.025092 7.481378 13 1 0 1.592618 -1.017906 6.220608 14 1 0 1.797823 0.758100 6.215464 15 1 0 2.091059 -0.172504 4.093721 16 35 0 2.738944 -0.271037 1.275815 17 6 0 -0.190048 -1.363257 -0.602099 18 8 0 -0.064308 -1.285532 -1.950926 19 1 0 -0.080551 -2.195630 -2.286496 20 8 0 -0.296399 -2.408724 -0.019964 21 1 0 -1.140921 0.494402 -0.312020 22 1 0 0.596247 0.601339 -0.443377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502957 0.000000 3 C 2.549121 1.390096 0.000000 4 C 3.835920 2.442885 1.390987 0.000000 5 C 4.327512 2.824952 2.400756 1.393279 0.000000 6 C 3.803846 2.438151 2.758505 2.410089 1.396633 7 C 2.517416 1.400440 2.370319 2.767392 2.402159 8 H 2.697529 2.142355 3.355404 3.851565 3.380014 9 H 4.669410 3.420440 3.840710 3.385355 2.141748 10 O 5.684341 4.182859 3.676530 2.434198 1.360266 11 C 6.551597 5.069649 4.215335 2.825765 2.391835 12 H 7.537682 6.041007 5.270358 3.887504 3.260717 13 H 6.545629 5.118296 4.143918 2.816061 2.715423 14 H 6.558646 5.129266 4.150399 2.818398 2.722375 15 H 4.686906 3.405684 2.138227 1.078856 2.161987 16 Br 3.219756 2.889186 1.925367 2.837164 4.151939 17 C 1.518371 2.538154 3.342350 4.595824 5.142590 18 O 2.366293 3.709581 4.483566 5.812392 6.431139 19 H 3.199803 4.407957 5.105303 6.379268 6.997345 20 O 2.434652 2.891048 3.503445 4.542810 5.013309 21 H 1.093961 2.140943 3.408713 4.566597 4.798478 22 H 1.091338 2.162225 2.788038 4.141345 4.855891 6 7 8 9 10 6 C 0.000000 7 C 1.381194 0.000000 8 H 2.129231 1.084201 0.000000 9 H 1.082238 2.152189 2.468564 0.000000 10 O 2.341064 3.612623 4.469298 2.537318 0.000000 11 C 3.649623 4.792991 5.742403 3.957184 1.422013 12 H 4.352037 5.610534 6.480826 4.420855 2.011855 13 H 4.013563 5.017843 6.005909 4.446736 2.084952 14 H 4.024990 5.030415 6.020826 4.458855 2.085477 15 H 3.399010 3.845912 4.930111 4.290253 2.729722 16 Br 4.682862 4.172816 5.030607 5.764791 5.268225 17 C 4.663358 3.447046 3.533856 5.487306 6.462693 18 O 5.927291 4.642227 4.583244 6.727975 7.768973 19 H 6.516897 5.285816 5.214698 7.290174 8.301089 20 O 4.606120 3.596022 3.758198 5.378530 6.237168 21 H 3.992677 2.621855 2.370017 4.675463 6.112964 22 H 4.530286 3.343227 3.615901 5.452798 6.203175 11 12 13 14 15 11 C 0.000000 12 H 1.087588 0.000000 13 H 1.093869 1.780387 0.000000 14 H 1.093995 1.780183 1.787829 0.000000 15 H 2.539964 3.620721 2.342390 2.335338 0.000000 16 Br 5.412899 6.499687 5.130580 5.132735 2.893105 17 C 7.270373 8.255701 7.060205 7.411542 5.354631 18 O 8.552636 9.557290 8.342121 8.621711 6.513233 19 H 9.054359 10.046709 8.749705 9.194353 7.036768 20 O 7.007822 7.949945 6.666895 7.300349 5.255763 21 H 7.130522 8.053459 7.241170 7.163366 5.504636 22 H 6.926349 7.952667 6.929892 6.768199 4.839272 16 17 18 19 20 16 Br 0.000000 17 C 3.646710 0.000000 18 O 4.393094 1.356903 0.000000 19 H 4.933930 1.882027 0.970128 0.000000 20 O 3.932182 1.201330 2.245895 2.286738 0.000000 21 H 4.261510 2.106941 2.648259 3.501315 3.037541 22 H 2.882327 2.122048 2.503861 3.417335 3.168056 21 22 21 H 0.000000 22 H 1.745407 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 -1.836760 0.975903 -0.831301 2 6 0 -0.363453 0.874365 -0.552131 3 6 0 0.275492 -0.316245 -0.225692 4 6 0 1.639786 -0.395045 0.033805 5 6 0 2.410881 0.763568 -0.031415 6 6 0 1.802196 1.977454 -0.357863 7 6 0 0.444841 2.016512 -0.610370 8 1 0 -0.015757 2.965829 -0.859646 9 1 0 2.409129 2.872141 -0.406920 10 8 0 3.750281 0.806127 0.202082 11 6 0 4.417425 -0.399626 0.553079 12 1 0 5.460864 -0.129433 0.698262 13 1 0 4.017955 -0.818341 1.481331 14 1 0 4.342777 -1.142420 -0.246614 15 1 0 2.077431 -1.349473 0.281723 16 35 0 -0.722899 -1.958769 -0.114470 17 6 0 -2.704112 1.057156 0.412302 18 8 0 -4.016690 0.941063 0.088501 19 1 0 -4.517270 1.022084 0.915545 20 8 0 -2.327087 1.227258 1.540181 21 1 0 -2.047073 1.877791 -1.413639 22 1 0 -2.196428 0.138885 -1.432183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8587991 0.3897447 0.2904125 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.82182 -62.47604 -56.29586 -56.29201 -56.29191 Alpha occ. eigenvalues -- -19.17902 -19.16889 -19.12242 -10.31435 -10.24936 Alpha occ. eigenvalues -- -10.23982 -10.23461 -10.20138 -10.19800 -10.19023 Alpha occ. eigenvalues -- -10.18953 -10.18139 -8.69433 -6.52527 -6.51295 Alpha occ. eigenvalues -- -6.51270 -2.63568 -2.63207 -2.63194 -2.62211 Alpha occ. eigenvalues -- -2.62208 -1.11957 -1.08353 -1.03146 -0.88872 Alpha occ. eigenvalues -- -0.81561 -0.80405 -0.74965 -0.74656 -0.70276 Alpha occ. eigenvalues -- -0.63035 -0.62574 -0.58968 -0.54504 -0.51850 Alpha occ. eigenvalues -- -0.50766 -0.49755 -0.48447 -0.48001 -0.47411 Alpha occ. eigenvalues -- -0.45738 -0.43772 -0.42744 -0.41783 -0.39894 Alpha occ. eigenvalues -- -0.39679 -0.38648 -0.37534 -0.35078 -0.34573 Alpha occ. eigenvalues -- -0.33624 -0.31068 -0.29738 -0.29243 -0.26000 Alpha occ. eigenvalues -- -0.23665 Alpha virt. eigenvalues -- -0.03213 -0.02123 -0.01743 -0.00656 -0.00396 Alpha virt. eigenvalues -- 0.00206 0.01335 0.02017 0.02842 0.03311 Alpha virt. eigenvalues -- 0.03993 0.04772 0.05495 0.05805 0.06208 Alpha virt. eigenvalues -- 0.06606 0.07341 0.08700 0.09081 0.09163 Alpha virt. eigenvalues -- 0.09414 0.10139 0.10688 0.11001 0.11699 Alpha virt. eigenvalues -- 0.12362 0.12969 0.13249 0.13723 0.14361 Alpha virt. eigenvalues -- 0.14847 0.15722 0.16706 0.16748 0.17092 Alpha virt. eigenvalues -- 0.17546 0.18114 0.18499 0.19122 0.19509 Alpha virt. eigenvalues -- 0.20212 0.20581 0.20671 0.21412 0.21721 Alpha virt. eigenvalues -- 0.22031 0.22585 0.23179 0.23221 0.23661 Alpha virt. eigenvalues -- 0.24773 0.25163 0.25489 0.25960 0.26096 Alpha virt. eigenvalues -- 0.27032 0.27110 0.28623 0.28953 0.29474 Alpha virt. eigenvalues -- 0.30026 0.30943 0.31627 0.32179 0.32905 Alpha virt. eigenvalues -- 0.33073 0.33589 0.34010 0.34486 0.35794 Alpha virt. eigenvalues -- 0.36165 0.36670 0.37142 0.38774 0.39516 Alpha virt. eigenvalues -- 0.40802 0.42000 0.42844 0.44392 0.45298 Alpha virt. eigenvalues -- 0.45999 0.47396 0.48049 0.49077 0.49879 Alpha virt. eigenvalues -- 0.50284 0.51678 0.52034 0.53342 0.54332 Alpha virt. eigenvalues -- 0.54372 0.55570 0.55754 0.57191 0.58374 Alpha virt. eigenvalues -- 0.59188 0.59533 0.59875 0.60335 0.61363 Alpha virt. eigenvalues -- 0.61515 0.62078 0.63389 0.63735 0.64781 Alpha virt. eigenvalues -- 0.65208 0.65347 0.66832 0.67884 0.69386 Alpha virt. eigenvalues -- 0.69873 0.70227 0.71516 0.72513 0.73310 Alpha virt. eigenvalues -- 0.73995 0.74288 0.75450 0.77038 0.77886 Alpha virt. eigenvalues -- 0.79041 0.79956 0.81395 0.81849 0.82216 Alpha virt. eigenvalues -- 0.83473 0.84559 0.86402 0.87140 0.87795 Alpha virt. eigenvalues -- 0.88950 0.90643 0.92023 0.93096 0.94937 Alpha virt. eigenvalues -- 0.95676 0.97528 0.99245 1.00434 1.02980 Alpha virt. eigenvalues -- 1.03509 1.04905 1.05624 1.06548 1.07226 Alpha virt. eigenvalues -- 1.09092 1.11040 1.11546 1.12587 1.12962 Alpha virt. eigenvalues -- 1.14993 1.16607 1.16864 1.18137 1.19040 Alpha virt. eigenvalues -- 1.19074 1.21747 1.23633 1.24412 1.25259 Alpha virt. eigenvalues -- 1.27404 1.29035 1.29838 1.31853 1.32259 Alpha virt. eigenvalues -- 1.33771 1.34963 1.35686 1.37330 1.37649 Alpha virt. eigenvalues -- 1.38635 1.40378 1.42143 1.42869 1.45820 Alpha virt. eigenvalues -- 1.50637 1.51500 1.52380 1.54774 1.56444 Alpha virt. eigenvalues -- 1.57272 1.58428 1.59373 1.61325 1.62617 Alpha virt. eigenvalues -- 1.65693 1.66338 1.68809 1.71349 1.73566 Alpha virt. eigenvalues -- 1.73914 1.74395 1.77638 1.80116 1.81694 Alpha virt. eigenvalues -- 1.82219 1.84200 1.87314 1.89109 1.89804 Alpha virt. eigenvalues -- 1.90448 1.92785 1.93222 1.95102 1.99812 Alpha virt. eigenvalues -- 2.00110 2.01949 2.03727 2.04289 2.05547 Alpha virt. eigenvalues -- 2.12605 2.14914 2.15984 2.17547 2.19583 Alpha virt. eigenvalues -- 2.19901 2.21412 2.24844 2.26199 2.28670 Alpha virt. eigenvalues -- 2.31486 2.32025 2.33429 2.35482 2.36551 Alpha virt. eigenvalues -- 2.38375 2.39862 2.42478 2.46544 2.50917 Alpha virt. eigenvalues -- 2.52699 2.56411 2.61405 2.62147 2.62406 Alpha virt. eigenvalues -- 2.63909 2.64959 2.66990 2.68864 2.74791 Alpha virt. eigenvalues -- 2.75743 2.80516 2.80598 2.82740 2.83620 Alpha virt. eigenvalues -- 2.85439 2.88349 2.88814 2.91244 2.94096 Alpha virt. eigenvalues -- 2.98661 3.00356 3.00755 3.04931 3.06158 Alpha virt. eigenvalues -- 3.09683 3.11702 3.12523 3.13803 3.17460 Alpha virt. eigenvalues -- 3.18006 3.21655 3.23533 3.24352 3.26667 Alpha virt. eigenvalues -- 3.29248 3.31015 3.32628 3.35312 3.35938 Alpha virt. eigenvalues -- 3.36636 3.39187 3.40340 3.40484 3.44101 Alpha virt. eigenvalues -- 3.44457 3.45492 3.47752 3.52633 3.53181 Alpha virt. eigenvalues -- 3.54433 3.54564 3.56932 3.57572 3.59014 Alpha virt. eigenvalues -- 3.59632 3.60903 3.62953 3.64666 3.66049 Alpha virt. eigenvalues -- 3.67378 3.70027 3.71780 3.76430 3.76742 Alpha virt. eigenvalues -- 3.77647 3.79875 3.82364 3.86240 3.90452 Alpha virt. eigenvalues -- 3.91580 3.94357 3.95591 3.98030 3.99400 Alpha virt. eigenvalues -- 4.08795 4.10932 4.13633 4.16063 4.21716 Alpha virt. eigenvalues -- 4.27131 4.29657 4.34107 4.44712 4.49796 Alpha virt. eigenvalues -- 4.66931 4.78164 4.87944 4.99132 5.02989 Alpha virt. eigenvalues -- 5.07837 5.24399 5.25668 5.47435 5.48966 Alpha virt. eigenvalues -- 5.77044 5.89468 6.11434 6.23061 6.26389 Alpha virt. eigenvalues -- 6.28971 6.43037 6.46738 6.76414 6.80940 Alpha virt. eigenvalues -- 6.86291 6.95832 6.97457 6.99127 6.99929 Alpha virt. eigenvalues -- 7.02774 7.07637 7.10174 7.13228 7.22250 Alpha virt. eigenvalues -- 7.29320 7.35604 7.44081 7.51093 7.58374 Alpha virt. eigenvalues -- 7.71802 7.92054 23.63451 23.92239 23.98137 Alpha virt. eigenvalues -- 24.02355 24.05145 24.07177 24.11905 24.13883 Alpha virt. eigenvalues -- 24.20974 48.14074 49.92902 50.00617 50.04024 Alpha virt. eigenvalues -- 289.79034 289.92273 290.137931020.98690 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.629748 -1.849002 0.068838 0.097494 -0.022551 -0.194369 2 C -1.849002 10.327596 -1.694310 -0.854698 -0.632794 -0.349752 3 C 0.068838 -1.694310 9.853722 0.521391 -0.568011 -0.145593 4 C 0.097494 -0.854698 0.521391 7.355242 0.053382 -1.661075 5 C -0.022551 -0.632794 -0.568011 0.053382 6.623891 0.263062 6 C -0.194369 -0.349752 -0.145593 -1.661075 0.263062 7.967509 7 C 0.035226 0.541248 -1.840041 0.007525 -0.198661 0.484373 8 H 0.006361 -0.055733 0.024010 0.000263 0.017772 -0.027099 9 H 0.005444 -0.002301 -0.005143 0.023546 -0.028565 0.413121 10 O -0.002639 0.001684 -0.027398 0.234460 0.374934 -0.627324 11 C -0.002063 0.017315 -0.027179 -0.184041 -0.094334 0.108602 12 H 0.000022 -0.000111 -0.004387 -0.013817 0.026448 0.006886 13 H -0.000372 0.001243 0.018553 0.021342 -0.051210 0.003111 14 H 0.000215 0.000085 0.014246 0.024351 -0.041016 0.000316 15 H -0.002566 -0.006259 0.000526 0.441977 -0.096957 0.006401 16 Br -0.024102 0.147729 -0.228651 0.092014 0.036694 -0.009319 17 C -0.013988 0.093560 -0.037018 -0.031218 -0.003777 0.002255 18 O -0.052673 0.014454 -0.017298 0.001691 -0.000563 -0.001253 19 H -0.008333 -0.008393 -0.002604 -0.000441 -0.000029 0.000698 20 O -0.060234 0.064116 0.069487 0.012330 0.000053 -0.023498 21 H 0.393349 -0.135406 -0.047158 -0.000363 0.002410 0.033479 22 H 0.497485 -0.107862 0.082126 -0.004828 -0.000694 -0.005733 7 8 9 10 11 12 1 C 0.035226 0.006361 0.005444 -0.002639 -0.002063 0.000022 2 C 0.541248 -0.055733 -0.002301 0.001684 0.017315 -0.000111 3 C -1.840041 0.024010 -0.005143 -0.027398 -0.027179 -0.004387 4 C 0.007525 0.000263 0.023546 0.234460 -0.184041 -0.013817 5 C -0.198661 0.017772 -0.028565 0.374934 -0.094334 0.026448 6 C 0.484373 -0.027099 0.413121 -0.627324 0.108602 0.006886 7 C 6.635072 0.362600 -0.062931 -0.022811 0.031053 0.001287 8 H 0.362600 0.589527 -0.006454 -0.000579 0.000004 -0.000001 9 H -0.062931 -0.006454 0.564722 0.005497 -0.001330 -0.000052 10 O -0.022811 -0.000579 0.005497 8.419827 0.214523 -0.052032 11 C 0.031053 0.000004 -0.001330 0.214523 4.862444 0.405538 12 H 0.001287 -0.000001 -0.000052 -0.052032 0.405538 0.544954 13 H -0.001741 -0.000001 0.000091 -0.030438 0.414152 -0.027025 14 H -0.004370 -0.000001 0.000088 -0.033112 0.411049 -0.027356 15 H -0.003334 0.000067 -0.000325 -0.008815 0.000821 0.000105 16 Br 0.079471 -0.000304 0.000065 -0.001839 -0.003761 -0.000107 17 C 0.057241 0.001890 0.000140 -0.000478 -0.000388 -0.000001 18 O 0.001150 -0.000216 -0.000002 0.000001 0.000000 0.000000 19 H 0.003187 0.000017 0.000000 -0.000000 -0.000001 0.000000 20 O -0.052048 -0.000212 -0.000015 0.000007 -0.000089 0.000000 21 H 0.083840 0.004158 -0.000051 -0.000004 0.000005 0.000000 22 H -0.067269 0.000316 0.000014 -0.000011 -0.000014 -0.000000 13 14 15 16 17 18 1 C -0.000372 0.000215 -0.002566 -0.024102 -0.013988 -0.052673 2 C 0.001243 0.000085 -0.006259 0.147729 0.093560 0.014454 3 C 0.018553 0.014246 0.000526 -0.228651 -0.037018 -0.017298 4 C 0.021342 0.024351 0.441977 0.092014 -0.031218 0.001691 5 C -0.051210 -0.041016 -0.096957 0.036694 -0.003777 -0.000563 6 C 0.003111 0.000316 0.006401 -0.009319 0.002255 -0.001253 7 C -0.001741 -0.004370 -0.003334 0.079471 0.057241 0.001150 8 H -0.000001 -0.000001 0.000067 -0.000304 0.001890 -0.000216 9 H 0.000091 0.000088 -0.000325 0.000065 0.000140 -0.000002 10 O -0.030438 -0.033112 -0.008815 -0.001839 -0.000478 0.000001 11 C 0.414152 0.411049 0.000821 -0.003761 -0.000388 0.000000 12 H -0.027025 -0.027356 0.000105 -0.000107 -0.000001 0.000000 13 H 0.562662 -0.049160 -0.001102 0.000147 0.000045 -0.000000 14 H -0.049160 0.568810 -0.001106 0.000541 -0.000034 0.000000 15 H -0.001102 -0.001106 0.555879 -0.004024 -0.000734 0.000002 16 Br 0.000147 0.000541 -0.004024 34.983740 -0.004831 -0.003333 17 C 0.000045 -0.000034 -0.000734 -0.004831 4.959511 0.297541 18 O -0.000000 0.000000 0.000002 -0.003333 0.297541 7.987842 19 H 0.000000 -0.000000 0.000000 0.000266 0.004486 0.257095 20 O -0.000003 0.000001 -0.000033 -0.001771 0.446480 -0.106780 21 H -0.000000 0.000000 0.000010 0.001518 -0.004625 0.004506 22 H -0.000001 0.000001 0.000009 0.009925 -0.065251 -0.003820 19 20 21 22 1 C -0.008333 -0.060234 0.393349 0.497485 2 C -0.008393 0.064116 -0.135406 -0.107862 3 C -0.002604 0.069487 -0.047158 0.082126 4 C -0.000441 0.012330 -0.000363 -0.004828 5 C -0.000029 0.000053 0.002410 -0.000694 6 C 0.000698 -0.023498 0.033479 -0.005733 7 C 0.003187 -0.052048 0.083840 -0.067269 8 H 0.000017 -0.000212 0.004158 0.000316 9 H 0.000000 -0.000015 -0.000051 0.000014 10 O -0.000000 0.000007 -0.000004 -0.000011 11 C -0.000001 -0.000089 0.000005 -0.000014 12 H 0.000000 0.000000 0.000000 -0.000000 13 H 0.000000 -0.000003 -0.000000 -0.000001 14 H -0.000000 0.000001 0.000000 0.000001 15 H 0.000000 -0.000033 0.000010 0.000009 16 Br 0.000266 -0.001771 0.001518 0.009925 17 C 0.004486 0.446480 -0.004625 -0.065251 18 O 0.257095 -0.106780 0.004506 -0.003820 19 H 0.436418 0.029958 -0.000278 0.000052 20 O 0.029958 8.049032 -0.003297 0.000397 21 H -0.000278 -0.003297 0.560742 -0.027300 22 H 0.000052 0.000397 -0.027300 0.526607 Mulliken charges: 1 1 C -0.501290 2 C 0.487593 3 C -0.008109 4 C -0.136526 5 C 0.340515 6 C -0.244797 7 C -0.070065 8 H 0.083615 9 H 0.094441 10 O -0.443455 11 C -0.152307 12 H 0.139648 13 H 0.139707 14 H 0.136452 15 H 0.119459 16 Br -0.070069 17 C 0.299192 18 O -0.378343 19 H 0.287903 20 O -0.423882 21 H 0.134465 22 H 0.165852 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.200973 2 C 0.487593 3 C -0.008109 4 C -0.017067 5 C 0.340515 6 C -0.150356 7 C 0.013550 10 O -0.443455 11 C 0.263500 16 Br -0.070069 17 C 0.299192 18 O -0.090440 20 O -0.423882 Electronic spatial extent (au): = 3605.5610 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0284 Y= 0.0441 Z= -1.0220 Tot= 1.4505 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.4896 YY= -85.5324 ZZ= -92.8908 XY= -6.1221 XZ= 2.1661 YZ= -4.3068 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.4813 YY= -1.5615 ZZ= -8.9199 XY= -6.1221 XZ= 2.1661 YZ= -4.3068 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.1460 YYY= -40.6661 ZZZ= -1.0097 XYY= -12.7306 XXY= -31.9983 XXZ= 31.3856 XZZ= -9.6988 YZZ= -23.0933 YYZ= -5.6128 XYZ= -0.7797 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2590.7126 YYYY= -1034.3991 ZZZZ= -298.4237 XXXY= -104.9063 XXXZ= -85.1124 YYYX= 45.5386 YYYZ= -8.6248 ZZZX= 14.6286 ZZZY= 6.3811 XXYY= -677.0696 XXZZ= -545.5867 YYZZ= -240.9576 XXYZ= 13.2341 YYXZ= -0.6966 ZZXY= 8.0367 N-N= 1.080812050949D+03 E-N=-9.656692711893D+03 KE= 3.143349492727D+03 B after Tr= -0.396550 0.137071 0.210384 Rot= 0.999661 -0.009953 -0.002436 -0.023915 Ang= -2.98 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 O,5,B9,4,A8,3,D7,0 C,10,B10,5,A9,4,D8,0 H,11,B11,10,A10,5,D9,0 H,11,B12,10,A11,5,D10,0 H,11,B13,10,A12,5,D11,0 H,4,B14,5,A13,6,D12,0 Br,3,B15,4,A14,5,D13,0 C,1,B16,2,A15,3,D14,0 O,17,B17,1,A16,2,D15,0 H,18,B18,17,A17,1,D16,0 O,17,B19,1,A18,2,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.50295663 B2=1.39009553 B3=1.3909875 B4=1.39327852 B5=1.39663317 B6=1.40044046 B7=1.08420116 B8=1.08223791 B9=1.36026641 B10=1.42201309 B11=1.08758783 B12=1.0938691 B13=1.09399487 B14=1.078856 B15=1.92536709 B16=1.51837087 B17=1.35690299 B18=0.97012796 B19=1.20133042 B20=1.09396132 B21=1.09133787 A1=123.50825626 A2=122.89835599 A3=119.14210284 A4=119.50520117 A5=116.29542465 A6=118.58508286 A7=121.29661345 A8=124.2587934 A9=118.54173238 A10=105.80762328 A11=111.26603644 A12=111.30132625 A13=121.460864 A14=116.71098731 A15=114.29597086 A16=110.6434029 A17=106.77153264 A18=126.67397161 A19=110.06163226 A20=111.93288308 D1=-179.82352411 D2=0.08231554 D3=-0.1410757 D4=0.03689377 D5=-179.86915938 D6=-179.9214673 D7=-179.99279997 D8=-0.83212303 D9=-179.54344344 D10=-60.81530418 D11=61.74297513 D12=179.92189826 D13=-179.94502377 D14=81.59506923 D15=-170.71571512 D16=-178.63613938 D17=10.73597099 D18=-158.78076758 D19=-41.1587767 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C9H9Br1O3\ESSELMAN\18-M ay-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H10O3 4′-methoxyphenyl acetic acid C1 2\\0,1\C,-0.2087804984,0.0241050362,0.0146071723\C,-0.1 239998182,0.0350279474,1.5151309297\C,1.0698190898,-0.0843633796,2.217 2048014\C,1.1331988666,-0.0762349807,3.6067238367\C,-0.0448913351,0.05 50703673,4.3389037454\C,-1.2626386935,0.1786070299,3.6662862655\C,-1.2 86084596,0.1676100362,2.2853350898\H,-2.2383964096,0.2612285792,1.7755 999398\H,-2.1725502835,0.2808878184,4.2432077876\O,-0.1036702305,0.075 8227341,5.6977411441\C,1.1061699605,-0.0612990987,6.4323196278\H,0.821 5422492,-0.0250920174,7.4813779667\H,1.5926178961,-1.0179056004,6.2206 075035\H,1.797822741,0.7581000082,6.2154641004\H,2.0910589714,-0.17250 41099,4.0937213197\Br,2.7389436467,-0.2710365803,1.2758150031\C,-0.190 0475591,-1.36325669,-0.6020991037\O,-0.0643079531,-1.2855323233,-1.950 9260741\H,-0.0805510681,-2.1956297454,-2.2864958992\O,-0.2963993334,-2 .4087241925,-0.0199635804\H,-1.1409214604,0.4944017216,-0.3120204768\H ,0.5962473113,0.6013389513,-0.4433770835\\Version=ES64L-G16RevC.01\Sta te=1-A\HF=-3148.3773994\RMSD=2.929e-09\RMSF=9.806e-06\Dipole=-0.052486 9,0.4690221,0.3208448\Quadrupole=-0.9864435,-6.9959928,7.9824363,-1.90 7912,4.8876422,1.4975412\PG=C01 [X(C9H9Br1O3)]\\@ The archive entry for this job was punched. THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 6 hours 18 minutes 20.2 seconds. Elapsed time: 0 days 0 hours 23 minutes 50.5 seconds. File lengths (MBytes): RWF= 115 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Sun May 18 09:11:56 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262036/Gau-389872.chk" ------------------------------------------ C9H10O3 4′-methoxyphenylacetic acid C1 2 ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.2087804984,0.0241050362,0.0146071723 C,0,-0.1239998182,0.0350279474,1.5151309297 C,0,1.0698190898,-0.0843633796,2.2172048014 C,0,1.1331988666,-0.0762349807,3.6067238367 C,0,-0.0448913351,0.0550703673,4.3389037454 C,0,-1.2626386935,0.1786070299,3.6662862655 C,0,-1.286084596,0.1676100362,2.2853350898 H,0,-2.2383964096,0.2612285792,1.7755999398 H,0,-2.1725502835,0.2808878184,4.2432077876 O,0,-0.1036702305,0.0758227341,5.6977411441 C,0,1.1061699605,-0.0612990987,6.4323196278 H,0,0.8215422492,-0.0250920174,7.4813779667 H,0,1.5926178961,-1.0179056004,6.2206075035 H,0,1.797822741,0.7581000082,6.2154641004 H,0,2.0910589714,-0.1725041099,4.0937213197 Br,0,2.7389436467,-0.2710365803,1.2758150031 C,0,-0.1900475591,-1.36325669,-0.6020991037 O,0,-0.0643079531,-1.2855323233,-1.9509260741 H,0,-0.0805510681,-2.1956297454,-2.2864958992 O,0,-0.2963993334,-2.4087241925,-0.0199635804 H,0,-1.1409214604,0.4944017216,-0.3120204768 H,0,0.5962473113,0.6013389513,-0.4433770835 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.503 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.5184 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.094 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0913 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3901 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4004 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.8892 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.391 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.9254 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0789 calculate D2E/DX2 analytically ! ! R12 R(4,16) 2.8372 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3966 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.3603 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.3812 calculate D2E/DX2 analytically ! ! R16 R(6,9) 1.0822 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.0842 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.422 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0876 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.0939 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.094 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3569 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.2013 calculate D2E/DX2 analytically ! ! R24 R(18,19) 0.9701 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 114.296 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 110.0616 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 111.9329 calculate D2E/DX2 analytically ! ! A4 A(17,1,21) 106.3827 calculate D2E/DX2 analytically ! ! A5 A(17,1,22) 107.6822 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 106.013 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.5083 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.1962 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 88.4201 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 116.2954 calculate D2E/DX2 analytically ! ! A11 A(7,2,16) 151.3837 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 122.8984 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.1421 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 119.397 calculate D2E/DX2 analytically ! ! A15 A(5,4,15) 121.4609 calculate D2E/DX2 analytically ! ! A16 A(5,4,16) 156.4576 calculate D2E/DX2 analytically ! ! A17 A(15,4,16) 82.0814 calculate D2E/DX2 analytically ! ! A18 A(4,5,6) 119.5052 calculate D2E/DX2 analytically ! ! A19 A(4,5,10) 124.2588 calculate D2E/DX2 analytically ! ! A20 A(6,5,10) 116.2359 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 119.7101 calculate D2E/DX2 analytically ! ! A22 A(5,6,9) 118.9933 calculate D2E/DX2 analytically ! ! A23 A(7,6,9) 121.2966 calculate D2E/DX2 analytically ! ! A24 A(2,7,6) 122.4487 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 118.5851 calculate D2E/DX2 analytically ! ! A26 A(6,7,8) 118.9658 calculate D2E/DX2 analytically ! ! A27 A(5,10,11) 118.5417 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 105.8076 calculate D2E/DX2 analytically ! ! A29 A(10,11,13) 111.266 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 111.3013 calculate D2E/DX2 analytically ! ! A31 A(12,11,13) 109.4013 calculate D2E/DX2 analytically ! ! A32 A(12,11,14) 109.3734 calculate D2E/DX2 analytically ! ! A33 A(13,11,14) 109.6024 calculate D2E/DX2 analytically ! ! A34 A(2,16,4) 50.4945 calculate D2E/DX2 analytically ! ! A35 A(1,17,18) 110.6434 calculate D2E/DX2 analytically ! ! A36 A(1,17,20) 126.674 calculate D2E/DX2 analytically ! ! A37 A(18,17,20) 122.6662 calculate D2E/DX2 analytically ! ! A38 A(17,18,19) 106.7715 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 81.5951 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,7) -98.2601 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,16) 81.7128 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) -158.7808 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,7) 21.364 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,16) -158.663 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -41.1588 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,7) 138.986 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,16) -41.041 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) -170.7157 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,20) 10.736 calculate D2E/DX2 analytically ! ! D12 D(21,1,17,18) 67.6155 calculate D2E/DX2 analytically ! ! D13 D(21,1,17,20) -110.9328 calculate D2E/DX2 analytically ! ! D14 D(22,1,17,18) -45.6823 calculate D2E/DX2 analytically ! ! D15 D(22,1,17,20) 135.7694 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -179.8235 calculate D2E/DX2 analytically ! ! D17 D(7,2,3,4) 0.0369 calculate D2E/DX2 analytically ! ! D18 D(1,2,7,6) 179.7652 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) -0.0038 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,6) -0.1002 calculate D2E/DX2 analytically ! ! D21 D(3,2,7,8) -179.8692 calculate D2E/DX2 analytically ! ! D22 D(16,2,7,6) -0.1784 calculate D2E/DX2 analytically ! ! D23 D(16,2,7,8) -179.9474 calculate D2E/DX2 analytically ! ! D24 D(1,2,16,4) -179.8443 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,4) 0.107 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 0.0823 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,15) -179.9793 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -0.1411 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,10) -179.9928 calculate D2E/DX2 analytically ! ! D30 D(15,4,5,6) 179.9219 calculate D2E/DX2 analytically ! ! D31 D(15,4,5,10) 0.0702 calculate D2E/DX2 analytically ! ! D32 D(16,4,5,6) -0.2245 calculate D2E/DX2 analytically ! ! D33 D(16,4,5,10) 179.9238 calculate D2E/DX2 analytically ! ! D34 D(5,4,16,2) 0.1345 calculate D2E/DX2 analytically ! ! D35 D(15,4,16,2) -179.9916 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) 0.0812 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,9) -179.9538 calculate D2E/DX2 analytically ! ! D38 D(10,5,6,7) 179.9446 calculate D2E/DX2 analytically ! ! D39 D(10,5,6,9) -0.0904 calculate D2E/DX2 analytically ! ! D40 D(4,5,10,11) -0.8321 calculate D2E/DX2 analytically ! ! D41 D(6,5,10,11) 179.3117 calculate D2E/DX2 analytically ! ! D42 D(5,6,7,2) 0.0427 calculate D2E/DX2 analytically ! ! D43 D(5,6,7,8) 179.8108 calculate D2E/DX2 analytically ! ! D44 D(9,6,7,2) -179.9215 calculate D2E/DX2 analytically ! ! D45 D(9,6,7,8) -0.1533 calculate D2E/DX2 analytically ! ! D46 D(5,10,11,12) -179.5434 calculate D2E/DX2 analytically ! ! D47 D(5,10,11,13) -60.8153 calculate D2E/DX2 analytically ! ! D48 D(5,10,11,14) 61.743 calculate D2E/DX2 analytically ! ! D49 D(1,17,18,19) -178.6361 calculate D2E/DX2 analytically ! ! D50 D(20,17,18,19) -0.0192 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208780 0.024105 0.014607 2 6 0 -0.124000 0.035028 1.515131 3 6 0 1.069819 -0.084363 2.217205 4 6 0 1.133199 -0.076235 3.606724 5 6 0 -0.044891 0.055070 4.338904 6 6 0 -1.262639 0.178607 3.666286 7 6 0 -1.286085 0.167610 2.285335 8 1 0 -2.238396 0.261229 1.775600 9 1 0 -2.172550 0.280888 4.243208 10 8 0 -0.103670 0.075823 5.697741 11 6 0 1.106170 -0.061299 6.432320 12 1 0 0.821542 -0.025092 7.481378 13 1 0 1.592618 -1.017906 6.220608 14 1 0 1.797823 0.758100 6.215464 15 1 0 2.091059 -0.172504 4.093721 16 35 0 2.738944 -0.271037 1.275815 17 6 0 -0.190048 -1.363257 -0.602099 18 8 0 -0.064308 -1.285532 -1.950926 19 1 0 -0.080551 -2.195630 -2.286496 20 8 0 -0.296399 -2.408724 -0.019964 21 1 0 -1.140921 0.494402 -0.312020 22 1 0 0.596247 0.601339 -0.443377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502957 0.000000 3 C 2.549121 1.390096 0.000000 4 C 3.835920 2.442885 1.390987 0.000000 5 C 4.327512 2.824952 2.400756 1.393279 0.000000 6 C 3.803846 2.438151 2.758505 2.410089 1.396633 7 C 2.517416 1.400440 2.370319 2.767392 2.402159 8 H 2.697529 2.142355 3.355404 3.851565 3.380014 9 H 4.669410 3.420440 3.840710 3.385355 2.141748 10 O 5.684341 4.182859 3.676530 2.434198 1.360266 11 C 6.551597 5.069649 4.215335 2.825765 2.391835 12 H 7.537682 6.041007 5.270358 3.887504 3.260717 13 H 6.545629 5.118296 4.143918 2.816061 2.715423 14 H 6.558646 5.129266 4.150399 2.818398 2.722375 15 H 4.686906 3.405684 2.138227 1.078856 2.161987 16 Br 3.219756 2.889186 1.925367 2.837164 4.151939 17 C 1.518371 2.538154 3.342350 4.595824 5.142590 18 O 2.366293 3.709581 4.483566 5.812392 6.431139 19 H 3.199803 4.407957 5.105303 6.379268 6.997345 20 O 2.434652 2.891048 3.503445 4.542810 5.013309 21 H 1.093961 2.140943 3.408713 4.566597 4.798478 22 H 1.091338 2.162225 2.788038 4.141345 4.855891 6 7 8 9 10 6 C 0.000000 7 C 1.381194 0.000000 8 H 2.129231 1.084201 0.000000 9 H 1.082238 2.152189 2.468564 0.000000 10 O 2.341064 3.612623 4.469298 2.537318 0.000000 11 C 3.649623 4.792991 5.742403 3.957184 1.422013 12 H 4.352037 5.610534 6.480826 4.420855 2.011855 13 H 4.013563 5.017843 6.005909 4.446736 2.084952 14 H 4.024990 5.030415 6.020826 4.458855 2.085477 15 H 3.399010 3.845912 4.930111 4.290253 2.729722 16 Br 4.682862 4.172816 5.030607 5.764791 5.268225 17 C 4.663358 3.447046 3.533856 5.487306 6.462693 18 O 5.927291 4.642227 4.583244 6.727975 7.768973 19 H 6.516897 5.285816 5.214698 7.290174 8.301089 20 O 4.606120 3.596022 3.758198 5.378530 6.237168 21 H 3.992677 2.621855 2.370017 4.675463 6.112964 22 H 4.530286 3.343227 3.615901 5.452798 6.203175 11 12 13 14 15 11 C 0.000000 12 H 1.087588 0.000000 13 H 1.093869 1.780387 0.000000 14 H 1.093995 1.780183 1.787829 0.000000 15 H 2.539964 3.620721 2.342390 2.335338 0.000000 16 Br 5.412899 6.499687 5.130580 5.132735 2.893105 17 C 7.270373 8.255701 7.060205 7.411542 5.354631 18 O 8.552636 9.557290 8.342121 8.621711 6.513233 19 H 9.054359 10.046709 8.749705 9.194353 7.036768 20 O 7.007822 7.949945 6.666895 7.300349 5.255763 21 H 7.130522 8.053459 7.241170 7.163366 5.504636 22 H 6.926349 7.952667 6.929892 6.768199 4.839272 16 17 18 19 20 16 Br 0.000000 17 C 3.646710 0.000000 18 O 4.393094 1.356903 0.000000 19 H 4.933930 1.882027 0.970128 0.000000 20 O 3.932182 1.201330 2.245895 2.286738 0.000000 21 H 4.261510 2.106941 2.648259 3.501315 3.037541 22 H 2.882327 2.122048 2.503861 3.417335 3.168056 21 22 21 H 0.000000 22 H 1.745407 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 -1.836760 0.975903 -0.831301 2 6 0 -0.363453 0.874365 -0.552131 3 6 0 0.275492 -0.316245 -0.225692 4 6 0 1.639786 -0.395045 0.033805 5 6 0 2.410881 0.763568 -0.031415 6 6 0 1.802196 1.977454 -0.357863 7 6 0 0.444841 2.016512 -0.610370 8 1 0 -0.015757 2.965829 -0.859646 9 1 0 2.409129 2.872141 -0.406920 10 8 0 3.750281 0.806127 0.202082 11 6 0 4.417425 -0.399626 0.553079 12 1 0 5.460864 -0.129433 0.698262 13 1 0 4.017955 -0.818341 1.481331 14 1 0 4.342777 -1.142420 -0.246614 15 1 0 2.077431 -1.349473 0.281723 16 35 0 -0.722899 -1.958769 -0.114470 17 6 0 -2.704112 1.057156 0.412302 18 8 0 -4.016690 0.941063 0.088501 19 1 0 -4.517270 1.022084 0.915545 20 8 0 -2.327087 1.227258 1.540181 21 1 0 -2.047073 1.877791 -1.413639 22 1 0 -2.196428 0.138885 -1.432183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8587991 0.3897447 0.2904125 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1080.8120509489 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. NBasis= 431 RedAO= T EigKep= 1.92D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 7.97D-07 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262036/Gau-389872.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) = -3148.37739944 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 430 NBasis= 431 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 430 NOA= 61 NOB= 61 NVA= 369 NVB= 369 **** Warning!!: The largest alpha MO coefficient is 0.12631457D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. Keep R1 ints in memory in canonical form, NReq=4382159807. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.26D-14 1.45D-09 XBig12= 1.78D+02 6.48D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.26D-14 1.45D-09 XBig12= 5.15D+01 1.46D+00. 66 vectors produced by pass 2 Test12= 3.26D-14 1.45D-09 XBig12= 6.23D-01 7.83D-02. 66 vectors produced by pass 3 Test12= 3.26D-14 1.45D-09 XBig12= 3.90D-03 5.73D-03. 66 vectors produced by pass 4 Test12= 3.26D-14 1.45D-09 XBig12= 1.39D-05 3.58D-04. 65 vectors produced by pass 5 Test12= 3.26D-14 1.45D-09 XBig12= 2.90D-08 1.54D-05. 25 vectors produced by pass 6 Test12= 3.26D-14 1.45D-09 XBig12= 4.08D-11 5.31D-07. 3 vectors produced by pass 7 Test12= 3.26D-14 1.45D-09 XBig12= 5.48D-14 3.01D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 423 with 69 vectors. Isotropic polarizability for W= 0.000000 140.27 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.82182 -62.47604 -56.29586 -56.29201 -56.29191 Alpha occ. eigenvalues -- -19.17902 -19.16889 -19.12242 -10.31435 -10.24936 Alpha occ. eigenvalues -- -10.23982 -10.23461 -10.20138 -10.19800 -10.19023 Alpha occ. eigenvalues -- -10.18953 -10.18139 -8.69433 -6.52527 -6.51295 Alpha occ. eigenvalues -- -6.51270 -2.63568 -2.63207 -2.63194 -2.62211 Alpha occ. eigenvalues -- -2.62208 -1.11957 -1.08353 -1.03146 -0.88872 Alpha occ. eigenvalues -- -0.81561 -0.80405 -0.74965 -0.74656 -0.70276 Alpha occ. eigenvalues -- -0.63035 -0.62574 -0.58968 -0.54504 -0.51850 Alpha occ. eigenvalues -- -0.50766 -0.49755 -0.48447 -0.48001 -0.47411 Alpha occ. eigenvalues -- -0.45738 -0.43772 -0.42744 -0.41783 -0.39894 Alpha occ. eigenvalues -- -0.39679 -0.38648 -0.37534 -0.35078 -0.34573 Alpha occ. eigenvalues -- -0.33624 -0.31068 -0.29738 -0.29243 -0.26000 Alpha occ. eigenvalues -- -0.23665 Alpha virt. eigenvalues -- -0.03213 -0.02123 -0.01743 -0.00656 -0.00396 Alpha virt. eigenvalues -- 0.00206 0.01335 0.02017 0.02842 0.03311 Alpha virt. eigenvalues -- 0.03993 0.04772 0.05495 0.05805 0.06208 Alpha virt. eigenvalues -- 0.06606 0.07341 0.08700 0.09081 0.09163 Alpha virt. eigenvalues -- 0.09414 0.10139 0.10688 0.11001 0.11699 Alpha virt. eigenvalues -- 0.12362 0.12969 0.13249 0.13723 0.14361 Alpha virt. eigenvalues -- 0.14847 0.15722 0.16706 0.16748 0.17092 Alpha virt. eigenvalues -- 0.17546 0.18114 0.18499 0.19122 0.19509 Alpha virt. eigenvalues -- 0.20212 0.20581 0.20671 0.21412 0.21721 Alpha virt. eigenvalues -- 0.22031 0.22585 0.23179 0.23221 0.23661 Alpha virt. eigenvalues -- 0.24773 0.25163 0.25489 0.25960 0.26096 Alpha virt. eigenvalues -- 0.27032 0.27110 0.28623 0.28953 0.29474 Alpha virt. eigenvalues -- 0.30026 0.30943 0.31627 0.32179 0.32905 Alpha virt. eigenvalues -- 0.33073 0.33589 0.34010 0.34486 0.35794 Alpha virt. eigenvalues -- 0.36165 0.36670 0.37142 0.38774 0.39516 Alpha virt. eigenvalues -- 0.40802 0.42000 0.42844 0.44392 0.45298 Alpha virt. eigenvalues -- 0.45999 0.47396 0.48049 0.49077 0.49879 Alpha virt. eigenvalues -- 0.50284 0.51678 0.52034 0.53342 0.54332 Alpha virt. eigenvalues -- 0.54372 0.55570 0.55754 0.57191 0.58374 Alpha virt. eigenvalues -- 0.59188 0.59533 0.59875 0.60335 0.61363 Alpha virt. eigenvalues -- 0.61515 0.62078 0.63389 0.63735 0.64781 Alpha virt. eigenvalues -- 0.65208 0.65347 0.66832 0.67884 0.69386 Alpha virt. eigenvalues -- 0.69873 0.70227 0.71516 0.72513 0.73310 Alpha virt. eigenvalues -- 0.73995 0.74288 0.75450 0.77038 0.77886 Alpha virt. eigenvalues -- 0.79041 0.79956 0.81395 0.81849 0.82216 Alpha virt. eigenvalues -- 0.83473 0.84559 0.86402 0.87140 0.87795 Alpha virt. eigenvalues -- 0.88950 0.90643 0.92023 0.93096 0.94937 Alpha virt. eigenvalues -- 0.95676 0.97528 0.99245 1.00434 1.02980 Alpha virt. eigenvalues -- 1.03509 1.04905 1.05624 1.06548 1.07226 Alpha virt. eigenvalues -- 1.09092 1.11040 1.11546 1.12587 1.12962 Alpha virt. eigenvalues -- 1.14993 1.16607 1.16864 1.18137 1.19040 Alpha virt. eigenvalues -- 1.19074 1.21747 1.23633 1.24412 1.25259 Alpha virt. eigenvalues -- 1.27404 1.29035 1.29838 1.31853 1.32259 Alpha virt. eigenvalues -- 1.33771 1.34963 1.35686 1.37330 1.37649 Alpha virt. eigenvalues -- 1.38635 1.40378 1.42143 1.42869 1.45820 Alpha virt. eigenvalues -- 1.50637 1.51500 1.52380 1.54774 1.56444 Alpha virt. eigenvalues -- 1.57272 1.58428 1.59373 1.61325 1.62617 Alpha virt. eigenvalues -- 1.65693 1.66338 1.68809 1.71349 1.73566 Alpha virt. eigenvalues -- 1.73914 1.74395 1.77638 1.80116 1.81694 Alpha virt. eigenvalues -- 1.82219 1.84200 1.87314 1.89109 1.89804 Alpha virt. eigenvalues -- 1.90448 1.92785 1.93222 1.95102 1.99812 Alpha virt. eigenvalues -- 2.00110 2.01949 2.03727 2.04289 2.05547 Alpha virt. eigenvalues -- 2.12605 2.14914 2.15984 2.17547 2.19583 Alpha virt. eigenvalues -- 2.19901 2.21412 2.24844 2.26199 2.28670 Alpha virt. eigenvalues -- 2.31486 2.32025 2.33429 2.35482 2.36551 Alpha virt. eigenvalues -- 2.38375 2.39862 2.42478 2.46544 2.50917 Alpha virt. eigenvalues -- 2.52699 2.56411 2.61405 2.62147 2.62406 Alpha virt. eigenvalues -- 2.63909 2.64959 2.66990 2.68864 2.74791 Alpha virt. eigenvalues -- 2.75743 2.80516 2.80598 2.82740 2.83620 Alpha virt. eigenvalues -- 2.85439 2.88349 2.88814 2.91244 2.94096 Alpha virt. eigenvalues -- 2.98661 3.00356 3.00755 3.04931 3.06158 Alpha virt. eigenvalues -- 3.09683 3.11702 3.12523 3.13803 3.17460 Alpha virt. eigenvalues -- 3.18006 3.21655 3.23533 3.24352 3.26667 Alpha virt. eigenvalues -- 3.29248 3.31015 3.32628 3.35312 3.35938 Alpha virt. eigenvalues -- 3.36636 3.39187 3.40340 3.40484 3.44101 Alpha virt. eigenvalues -- 3.44457 3.45492 3.47752 3.52633 3.53181 Alpha virt. eigenvalues -- 3.54433 3.54564 3.56932 3.57572 3.59014 Alpha virt. eigenvalues -- 3.59632 3.60903 3.62953 3.64666 3.66049 Alpha virt. eigenvalues -- 3.67378 3.70027 3.71780 3.76430 3.76742 Alpha virt. eigenvalues -- 3.77647 3.79875 3.82364 3.86240 3.90452 Alpha virt. eigenvalues -- 3.91580 3.94357 3.95591 3.98030 3.99400 Alpha virt. eigenvalues -- 4.08795 4.10932 4.13633 4.16063 4.21716 Alpha virt. eigenvalues -- 4.27131 4.29657 4.34107 4.44712 4.49796 Alpha virt. eigenvalues -- 4.66931 4.78164 4.87944 4.99132 5.02989 Alpha virt. eigenvalues -- 5.07837 5.24399 5.25668 5.47435 5.48966 Alpha virt. eigenvalues -- 5.77044 5.89468 6.11434 6.23061 6.26389 Alpha virt. eigenvalues -- 6.28971 6.43037 6.46738 6.76414 6.80940 Alpha virt. eigenvalues -- 6.86291 6.95832 6.97457 6.99127 6.99929 Alpha virt. eigenvalues -- 7.02774 7.07637 7.10174 7.13228 7.22249 Alpha virt. eigenvalues -- 7.29320 7.35604 7.44081 7.51093 7.58374 Alpha virt. eigenvalues -- 7.71802 7.92054 23.63451 23.92239 23.98137 Alpha virt. eigenvalues -- 24.02355 24.05145 24.07177 24.11905 24.13883 Alpha virt. eigenvalues -- 24.20974 48.14074 49.92902 50.00617 50.04024 Alpha virt. eigenvalues -- 289.79034 289.92273 290.137931020.98690 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.629748 -1.849002 0.068838 0.097494 -0.022551 -0.194369 2 C -1.849002 10.327596 -1.694310 -0.854698 -0.632794 -0.349752 3 C 0.068838 -1.694310 9.853721 0.521391 -0.568011 -0.145592 4 C 0.097494 -0.854698 0.521391 7.355241 0.053382 -1.661075 5 C -0.022551 -0.632794 -0.568011 0.053382 6.623890 0.263062 6 C -0.194369 -0.349752 -0.145592 -1.661075 0.263062 7.967508 7 C 0.035226 0.541248 -1.840041 0.007525 -0.198661 0.484372 8 H 0.006361 -0.055733 0.024010 0.000263 0.017772 -0.027099 9 H 0.005444 -0.002301 -0.005143 0.023546 -0.028565 0.413121 10 O -0.002639 0.001684 -0.027398 0.234460 0.374934 -0.627324 11 C -0.002063 0.017315 -0.027179 -0.184041 -0.094334 0.108602 12 H 0.000022 -0.000111 -0.004387 -0.013817 0.026448 0.006886 13 H -0.000372 0.001243 0.018553 0.021342 -0.051210 0.003111 14 H 0.000215 0.000085 0.014246 0.024351 -0.041016 0.000316 15 H -0.002566 -0.006259 0.000526 0.441977 -0.096957 0.006401 16 Br -0.024102 0.147729 -0.228651 0.092014 0.036694 -0.009319 17 C -0.013988 0.093560 -0.037018 -0.031218 -0.003777 0.002255 18 O -0.052673 0.014454 -0.017298 0.001691 -0.000563 -0.001253 19 H -0.008333 -0.008393 -0.002604 -0.000441 -0.000029 0.000698 20 O -0.060234 0.064116 0.069487 0.012330 0.000053 -0.023498 21 H 0.393349 -0.135406 -0.047158 -0.000363 0.002410 0.033479 22 H 0.497485 -0.107862 0.082126 -0.004828 -0.000694 -0.005733 7 8 9 10 11 12 1 C 0.035226 0.006361 0.005444 -0.002639 -0.002063 0.000022 2 C 0.541248 -0.055733 -0.002301 0.001684 0.017315 -0.000111 3 C -1.840041 0.024010 -0.005143 -0.027398 -0.027179 -0.004387 4 C 0.007525 0.000263 0.023546 0.234460 -0.184041 -0.013817 5 C -0.198661 0.017772 -0.028565 0.374934 -0.094334 0.026448 6 C 0.484372 -0.027099 0.413121 -0.627324 0.108602 0.006886 7 C 6.635072 0.362600 -0.062931 -0.022811 0.031053 0.001287 8 H 0.362600 0.589527 -0.006454 -0.000579 0.000004 -0.000001 9 H -0.062931 -0.006454 0.564722 0.005497 -0.001330 -0.000052 10 O -0.022811 -0.000579 0.005497 8.419827 0.214523 -0.052032 11 C 0.031053 0.000004 -0.001330 0.214523 4.862444 0.405538 12 H 0.001287 -0.000001 -0.000052 -0.052032 0.405538 0.544954 13 H -0.001741 -0.000001 0.000091 -0.030438 0.414152 -0.027025 14 H -0.004370 -0.000001 0.000088 -0.033112 0.411049 -0.027356 15 H -0.003334 0.000067 -0.000325 -0.008815 0.000821 0.000105 16 Br 0.079471 -0.000304 0.000065 -0.001839 -0.003761 -0.000107 17 C 0.057240 0.001890 0.000140 -0.000478 -0.000388 -0.000001 18 O 0.001150 -0.000216 -0.000002 0.000001 0.000000 0.000000 19 H 0.003187 0.000017 0.000000 -0.000000 -0.000001 0.000000 20 O -0.052048 -0.000212 -0.000015 0.000007 -0.000089 0.000000 21 H 0.083840 0.004158 -0.000051 -0.000004 0.000005 0.000000 22 H -0.067269 0.000316 0.000014 -0.000011 -0.000014 -0.000000 13 14 15 16 17 18 1 C -0.000372 0.000215 -0.002566 -0.024102 -0.013988 -0.052673 2 C 0.001243 0.000085 -0.006259 0.147729 0.093560 0.014454 3 C 0.018553 0.014246 0.000526 -0.228651 -0.037018 -0.017298 4 C 0.021342 0.024351 0.441977 0.092014 -0.031218 0.001691 5 C -0.051210 -0.041016 -0.096957 0.036694 -0.003777 -0.000563 6 C 0.003111 0.000316 0.006401 -0.009319 0.002255 -0.001253 7 C -0.001741 -0.004370 -0.003334 0.079471 0.057240 0.001150 8 H -0.000001 -0.000001 0.000067 -0.000304 0.001890 -0.000216 9 H 0.000091 0.000088 -0.000325 0.000065 0.000140 -0.000002 10 O -0.030438 -0.033112 -0.008815 -0.001839 -0.000478 0.000001 11 C 0.414152 0.411049 0.000821 -0.003761 -0.000388 0.000000 12 H -0.027025 -0.027356 0.000105 -0.000107 -0.000001 0.000000 13 H 0.562662 -0.049160 -0.001102 0.000147 0.000045 -0.000000 14 H -0.049160 0.568810 -0.001106 0.000541 -0.000034 0.000000 15 H -0.001102 -0.001106 0.555879 -0.004024 -0.000734 0.000002 16 Br 0.000147 0.000541 -0.004024 34.983740 -0.004831 -0.003333 17 C 0.000045 -0.000034 -0.000734 -0.004831 4.959511 0.297541 18 O -0.000000 0.000000 0.000002 -0.003333 0.297541 7.987841 19 H 0.000000 -0.000000 0.000000 0.000266 0.004486 0.257095 20 O -0.000003 0.000001 -0.000033 -0.001771 0.446480 -0.106780 21 H -0.000000 0.000000 0.000010 0.001518 -0.004625 0.004506 22 H -0.000001 0.000001 0.000009 0.009925 -0.065251 -0.003820 19 20 21 22 1 C -0.008333 -0.060234 0.393349 0.497485 2 C -0.008393 0.064116 -0.135406 -0.107862 3 C -0.002604 0.069487 -0.047158 0.082126 4 C -0.000441 0.012330 -0.000363 -0.004828 5 C -0.000029 0.000053 0.002410 -0.000694 6 C 0.000698 -0.023498 0.033479 -0.005733 7 C 0.003187 -0.052048 0.083840 -0.067269 8 H 0.000017 -0.000212 0.004158 0.000316 9 H 0.000000 -0.000015 -0.000051 0.000014 10 O -0.000000 0.000007 -0.000004 -0.000011 11 C -0.000001 -0.000089 0.000005 -0.000014 12 H 0.000000 0.000000 0.000000 -0.000000 13 H 0.000000 -0.000003 -0.000000 -0.000001 14 H -0.000000 0.000001 0.000000 0.000001 15 H 0.000000 -0.000033 0.000010 0.000009 16 Br 0.000266 -0.001771 0.001518 0.009925 17 C 0.004486 0.446480 -0.004625 -0.065251 18 O 0.257095 -0.106780 0.004506 -0.003820 19 H 0.436418 0.029958 -0.000278 0.000052 20 O 0.029958 8.049032 -0.003297 0.000397 21 H -0.000278 -0.003297 0.560742 -0.027300 22 H 0.000052 0.000397 -0.027300 0.526607 Mulliken charges: 1 1 C -0.501290 2 C 0.487593 3 C -0.008108 4 C -0.136526 5 C 0.340515 6 C -0.244797 7 C -0.070065 8 H 0.083615 9 H 0.094441 10 O -0.443455 11 C -0.152307 12 H 0.139648 13 H 0.139707 14 H 0.136452 15 H 0.119459 16 Br -0.070069 17 C 0.299193 18 O -0.378343 19 H 0.287903 20 O -0.423882 21 H 0.134465 22 H 0.165852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.200973 2 C 0.487593 3 C -0.008108 4 C -0.017067 5 C 0.340515 6 C -0.150356 7 C 0.013550 10 O -0.443455 11 C 0.263500 16 Br -0.070069 17 C 0.299193 18 O -0.090440 20 O -0.423882 APT charges: 1 1 C 0.047658 2 C -0.176388 3 C 0.426636 4 C -0.291959 5 C 0.683766 6 C -0.175436 7 C 0.074804 8 H 0.025414 9 H 0.057278 10 O -0.925220 11 C 0.498394 12 H 0.002730 13 H -0.024760 14 H -0.026960 15 H 0.074068 16 Br -0.244503 17 C 1.134451 18 O -0.748413 19 H 0.281328 20 O -0.716483 21 H 0.007695 22 H 0.015900 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.071252 2 C -0.176388 3 C 0.426636 4 C -0.217891 5 C 0.683766 6 C -0.118158 7 C 0.100219 10 O -0.925220 11 C 0.449404 16 Br -0.244503 17 C 1.134451 18 O -0.467085 20 O -0.716483 Electronic spatial extent (au): = 3605.5610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0284 Y= 0.0441 Z= -1.0220 Tot= 1.4505 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.4896 YY= -85.5324 ZZ= -92.8908 XY= -6.1221 XZ= 2.1661 YZ= -4.3068 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.4814 YY= -1.5615 ZZ= -8.9199 XY= -6.1221 XZ= 2.1661 YZ= -4.3068 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.1461 YYY= -40.6661 ZZZ= -1.0097 XYY= -12.7306 XXY= -31.9983 XXZ= 31.3856 XZZ= -9.6988 YZZ= -23.0933 YYZ= -5.6128 XYZ= -0.7797 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2590.7125 YYYY= -1034.3991 ZZZZ= -298.4237 XXXY= -104.9064 XXXZ= -85.1123 YYYX= 45.5386 YYYZ= -8.6248 ZZZX= 14.6286 ZZZY= 6.3811 XXYY= -677.0696 XXZZ= -545.5867 YYZZ= -240.9576 XXYZ= 13.2341 YYXZ= -0.6966 ZZXY= 8.0367 N-N= 1.080812050949D+03 E-N=-9.656692715986D+03 KE= 3.143349495024D+03 Exact polarizability: 180.467 5.078 142.798 8.338 -6.797 97.538 Approx polarizability: 250.572 15.305 232.325 19.182 -12.117 160.188 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.4716 -1.6048 -0.0066 -0.0047 -0.0020 2.8338 Low frequencies --- 31.1726 36.8207 49.5034 Diagonal vibrational polarizability: 33.3641912 38.2770310 32.0717153 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 -- 31.1719 36.8204 49.5031 Red. masses -- 7.3415 13.9939 4.4164 Frc consts -- 0.0042 0.0112 0.0064 IR Inten -- 0.2436 0.9798 2.2352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.12 0.02 -0.03 -0.05 0.02 -0.02 0.01 -0.01 2 6 -0.05 -0.09 0.00 -0.02 -0.04 0.01 -0.01 -0.00 -0.10 3 6 -0.00 -0.07 -0.01 -0.01 -0.04 -0.03 -0.02 0.00 -0.06 4 6 -0.00 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 0.01 -0.02 5 6 -0.05 0.02 0.02 -0.03 -0.01 0.04 -0.02 0.00 -0.04 6 6 -0.10 -0.00 0.03 -0.04 -0.01 0.08 0.00 -0.01 -0.14 7 6 -0.09 -0.06 0.02 -0.04 -0.02 0.06 0.00 -0.02 -0.16 8 1 -0.13 -0.07 0.03 -0.05 -0.02 0.10 0.01 -0.02 -0.21 9 1 -0.13 0.02 0.04 -0.06 0.00 0.13 0.01 -0.02 -0.17 10 8 -0.05 0.07 0.03 -0.03 -0.00 0.07 -0.03 0.01 0.03 11 6 -0.01 0.10 0.03 -0.02 -0.00 0.04 -0.09 0.07 0.31 12 1 -0.02 0.14 0.05 -0.03 0.01 0.07 -0.10 0.09 0.41 13 1 -0.00 0.07 0.02 -0.03 -0.04 0.02 -0.22 0.22 0.33 14 1 0.04 0.10 0.02 0.01 0.02 0.01 0.02 -0.06 0.42 15 1 0.04 0.00 -0.02 0.00 -0.03 -0.05 -0.03 0.02 0.03 16 35 0.08 -0.12 -0.04 0.02 -0.06 -0.08 -0.03 0.01 -0.04 17 6 -0.02 0.15 0.03 0.02 0.16 0.04 0.08 -0.03 0.06 18 8 -0.05 0.47 0.04 0.04 -0.39 0.18 0.05 -0.02 0.18 19 1 -0.02 0.60 0.05 0.07 -0.17 0.18 0.13 -0.05 0.23 20 8 0.04 0.09 0.02 0.05 0.76 -0.06 0.19 -0.08 0.04 21 1 -0.06 -0.24 -0.17 -0.02 -0.11 -0.08 -0.06 0.02 0.03 22 1 -0.09 -0.24 0.21 -0.05 -0.12 0.13 -0.07 0.02 -0.01 4 5 6 A A A Frequencies -- 98.4356 146.7808 156.1198 Red. masses -- 4.6467 4.5804 4.8756 Frc consts -- 0.0265 0.0581 0.0700 IR Inten -- 1.1495 1.6626 1.4258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.11 -0.03 0.06 0.07 -0.05 0.08 -0.05 2 6 0.00 -0.02 -0.12 -0.02 0.04 0.04 -0.04 0.07 -0.07 3 6 -0.02 -0.01 -0.02 -0.04 0.06 0.15 -0.04 0.06 -0.13 4 6 -0.03 0.02 0.08 -0.06 0.06 0.23 -0.05 0.04 -0.17 5 6 -0.05 0.03 0.13 -0.01 0.01 0.05 -0.04 0.03 -0.04 6 6 -0.04 0.02 0.05 0.06 -0.03 -0.23 -0.03 0.06 0.06 7 6 -0.02 -0.01 -0.08 0.04 -0.01 -0.19 -0.03 0.07 0.03 8 1 -0.01 -0.03 -0.15 0.09 -0.03 -0.37 -0.03 0.10 0.10 9 1 -0.05 0.03 0.08 0.10 -0.07 -0.45 -0.05 0.08 0.18 10 8 -0.08 0.07 0.26 -0.02 -0.04 0.09 -0.06 -0.10 0.04 11 6 0.02 -0.02 -0.23 -0.06 -0.11 -0.06 -0.25 -0.22 0.01 12 1 0.03 -0.02 -0.27 -0.02 -0.21 -0.20 -0.24 -0.37 0.19 13 1 0.17 -0.35 -0.31 0.04 -0.13 -0.02 -0.45 -0.27 -0.09 14 1 -0.06 0.25 -0.47 -0.25 -0.06 -0.09 -0.23 -0.13 -0.08 15 1 -0.04 0.04 0.16 -0.10 0.08 0.37 -0.07 0.02 -0.24 16 35 -0.03 0.01 0.01 0.07 -0.01 -0.05 0.11 -0.00 0.05 17 6 0.09 -0.03 -0.05 -0.06 0.02 0.06 -0.02 0.02 -0.03 18 8 0.06 -0.00 0.08 -0.05 -0.01 0.01 -0.03 -0.01 0.03 19 1 0.14 -0.00 0.12 -0.08 -0.03 -0.00 0.01 -0.05 0.05 20 8 0.21 -0.05 -0.08 -0.11 0.02 0.08 0.03 -0.02 -0.04 21 1 -0.03 -0.05 -0.11 -0.03 0.08 0.10 -0.07 0.10 -0.02 22 1 -0.02 -0.05 -0.07 -0.04 0.08 0.04 -0.05 0.09 -0.08 7 8 9 A A A Frequencies -- 180.1053 240.0372 250.8635 Red. masses -- 3.0028 3.5487 1.3628 Frc consts -- 0.0574 0.1205 0.0505 IR Inten -- 2.1609 1.8424 0.4057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.08 0.01 0.31 -0.03 0.01 0.01 -0.01 2 6 0.02 -0.01 -0.02 -0.01 0.07 -0.02 -0.00 0.01 0.05 3 6 0.04 -0.03 -0.11 -0.07 0.01 -0.03 -0.02 0.02 0.09 4 6 0.06 -0.05 -0.18 -0.06 0.01 -0.02 -0.02 0.02 0.08 5 6 0.04 -0.03 -0.06 -0.02 -0.00 0.00 -0.01 0.01 -0.00 6 6 0.04 -0.04 -0.09 0.03 0.01 0.01 -0.00 0.01 -0.01 7 6 0.04 -0.03 -0.08 0.04 0.04 -0.00 -0.01 0.01 0.03 8 1 0.04 -0.03 -0.07 0.06 0.05 0.01 -0.01 0.01 0.01 9 1 0.03 -0.03 -0.06 0.06 -0.01 0.02 0.01 0.00 -0.06 10 8 -0.01 0.04 0.19 -0.02 0.03 -0.00 0.01 -0.01 -0.07 11 6 0.07 0.03 -0.00 0.07 0.09 -0.00 -0.02 0.00 -0.01 12 1 -0.02 0.14 0.41 0.07 0.16 -0.11 -0.12 0.10 0.57 13 1 -0.15 -0.35 -0.26 0.18 0.11 0.05 -0.41 -0.26 -0.30 14 1 0.42 0.29 -0.28 0.05 0.04 0.04 0.46 0.18 -0.22 15 1 0.06 -0.06 -0.23 -0.07 0.01 -0.01 -0.01 0.02 0.05 16 35 -0.01 0.01 0.01 -0.01 -0.11 0.02 -0.00 -0.01 -0.01 17 6 -0.04 0.01 0.06 0.02 0.08 -0.02 0.01 0.00 -0.02 18 8 -0.02 0.00 -0.02 0.03 -0.01 -0.02 0.01 -0.00 -0.00 19 1 -0.08 0.01 -0.05 0.02 -0.16 -0.01 0.02 -0.01 0.01 20 8 -0.12 0.02 0.09 0.02 -0.01 -0.00 0.04 -0.01 -0.03 21 1 -0.00 0.04 0.10 0.15 0.51 0.24 0.03 0.01 -0.02 22 1 -0.04 0.05 0.06 -0.09 0.53 -0.28 0.03 0.01 -0.02 10 11 12 A A A Frequencies -- 281.9688 346.0182 364.2821 Red. masses -- 5.4047 7.2232 6.4805 Frc consts -- 0.2532 0.5095 0.5067 IR Inten -- 1.5651 0.2607 1.9702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.05 -0.10 0.03 0.04 0.05 0.06 0.05 0.04 2 6 -0.10 0.01 -0.05 -0.00 -0.09 -0.20 -0.04 -0.01 0.30 3 6 -0.07 0.03 -0.02 -0.06 -0.06 -0.08 -0.05 -0.04 0.13 4 6 -0.07 -0.08 0.03 -0.11 -0.12 0.10 -0.03 -0.15 -0.10 5 6 0.00 -0.15 0.04 -0.17 -0.12 0.10 -0.10 -0.14 -0.17 6 6 -0.01 -0.14 0.05 -0.14 -0.10 0.15 -0.05 -0.14 -0.23 7 6 -0.00 -0.05 0.00 -0.06 -0.08 -0.11 -0.09 -0.02 0.20 8 1 0.09 0.00 0.01 -0.04 -0.08 -0.15 -0.12 -0.01 0.30 9 1 0.02 -0.15 0.07 -0.09 -0.13 0.27 0.04 -0.21 -0.36 10 8 0.01 -0.11 -0.01 -0.16 -0.06 -0.13 -0.18 0.03 0.12 11 6 0.26 0.03 0.04 -0.00 0.08 -0.03 -0.07 0.08 -0.01 12 1 0.19 0.28 0.08 -0.07 0.28 0.10 -0.05 0.13 -0.22 13 1 0.32 -0.05 0.03 -0.03 0.02 -0.07 0.13 0.07 0.07 14 1 0.47 -0.00 0.05 0.23 0.05 -0.02 -0.19 0.07 0.01 15 1 -0.15 -0.12 0.03 -0.14 -0.13 0.13 -0.03 -0.15 -0.12 16 35 0.07 0.07 0.00 0.06 0.07 0.00 0.04 0.05 -0.00 17 6 -0.14 0.01 -0.07 0.14 0.02 0.12 0.05 0.01 -0.06 18 8 -0.20 0.01 0.16 0.22 -0.01 -0.17 0.07 -0.01 -0.07 19 1 -0.02 -0.02 0.28 -0.02 -0.01 -0.32 0.03 -0.04 -0.10 20 8 0.02 -0.02 -0.12 -0.06 0.03 0.19 0.14 -0.01 -0.09 21 1 -0.09 0.10 -0.05 0.01 0.12 0.19 0.21 0.11 0.09 22 1 -0.14 0.10 -0.17 -0.19 0.15 0.04 0.12 0.11 -0.09 13 14 15 A A A Frequencies -- 396.5118 456.8991 484.8487 Red. masses -- 2.7416 3.0724 3.6399 Frc consts -- 0.2540 0.3779 0.5041 IR Inten -- 0.4549 3.7090 8.4577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.01 -0.03 0.00 -0.02 -0.07 0.01 0.03 2 6 -0.02 0.16 0.00 -0.01 -0.04 -0.13 -0.12 -0.08 0.05 3 6 -0.10 0.11 -0.02 0.04 -0.04 -0.20 -0.03 0.00 0.09 4 6 -0.11 0.04 -0.04 -0.02 0.06 0.16 0.01 0.13 -0.08 5 6 -0.04 -0.02 -0.03 0.04 0.01 -0.09 0.04 0.12 -0.02 6 6 0.04 0.04 -0.03 0.01 -0.02 -0.15 -0.12 0.09 -0.02 7 6 0.02 0.15 0.02 -0.07 0.02 0.22 -0.16 -0.08 -0.04 8 1 0.07 0.18 0.04 -0.14 0.08 0.61 -0.22 -0.13 -0.12 9 1 0.12 -0.02 -0.03 -0.03 0.01 -0.16 -0.30 0.21 -0.08 10 8 -0.05 -0.09 0.03 0.03 -0.00 0.03 0.08 -0.10 0.04 11 6 0.12 -0.01 0.03 0.03 -0.03 0.01 0.16 -0.13 0.06 12 1 0.09 0.17 -0.04 0.02 -0.03 0.06 0.14 -0.03 0.01 13 1 0.24 -0.05 0.06 0.01 -0.06 -0.01 0.23 -0.13 0.08 14 1 0.21 -0.04 0.05 0.05 0.01 -0.02 0.20 -0.15 0.07 15 1 -0.14 0.02 -0.04 -0.09 0.13 0.56 0.09 0.14 -0.18 16 35 -0.00 -0.03 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 17 6 0.04 0.02 0.02 0.01 -0.02 0.02 0.03 -0.06 0.04 18 8 0.07 -0.01 -0.05 0.02 0.00 -0.01 0.07 -0.00 -0.09 19 1 -0.01 -0.07 -0.10 -0.01 0.07 -0.04 -0.09 0.20 -0.21 20 8 0.01 -0.01 0.04 -0.02 0.01 0.03 0.08 0.03 0.01 21 1 -0.26 -0.37 -0.32 -0.05 0.06 0.06 0.02 0.20 0.28 22 1 0.14 -0.41 0.35 -0.10 0.07 -0.07 -0.18 0.21 -0.18 16 17 18 A A A Frequencies -- 511.9468 562.4215 587.0285 Red. masses -- 1.8847 3.8565 4.6026 Frc consts -- 0.2910 0.7187 0.9345 IR Inten -- 23.0254 40.3879 4.8110 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.03 -0.16 -0.00 0.02 -0.03 0.01 0.13 2 6 0.05 0.04 -0.00 -0.13 0.07 -0.05 -0.03 0.03 0.17 3 6 -0.00 0.02 -0.02 -0.09 0.11 0.04 0.06 -0.05 -0.31 4 6 -0.02 -0.01 0.00 -0.04 -0.03 -0.01 -0.00 0.00 0.01 5 6 -0.04 -0.01 0.01 0.13 -0.10 -0.01 -0.06 0.06 0.33 6 6 0.03 0.03 0.00 0.03 -0.17 0.05 0.01 -0.02 -0.06 7 6 0.04 0.07 -0.01 0.03 -0.03 0.01 -0.00 0.00 0.01 8 1 0.05 0.07 -0.02 0.20 0.06 0.05 0.05 -0.05 -0.27 9 1 0.10 -0.01 0.02 0.02 -0.17 0.11 0.11 -0.12 -0.64 10 8 -0.06 -0.03 -0.01 0.17 0.16 0.01 0.02 -0.01 -0.08 11 6 -0.00 0.02 -0.01 -0.06 0.04 -0.02 -0.00 -0.00 -0.01 12 1 -0.02 0.08 -0.02 0.01 -0.27 0.05 -0.01 -0.00 0.04 13 1 0.03 0.00 0.00 -0.23 0.10 -0.07 -0.05 0.03 -0.02 14 1 0.04 0.00 0.00 -0.25 0.10 -0.06 0.03 -0.02 0.01 15 1 -0.01 -0.00 0.01 -0.24 -0.13 -0.04 0.03 -0.04 -0.20 16 35 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 17 6 0.00 -0.22 0.01 -0.01 -0.06 0.07 -0.05 0.01 0.02 18 8 -0.03 0.01 0.02 0.02 -0.02 -0.10 -0.06 -0.01 -0.08 19 1 -0.02 0.78 -0.06 -0.22 0.35 -0.29 -0.21 -0.15 -0.16 20 8 -0.00 0.06 -0.03 0.10 0.02 0.02 0.14 0.00 -0.05 21 1 -0.01 0.16 0.36 -0.32 -0.00 0.07 -0.02 -0.02 0.08 22 1 0.11 0.15 -0.30 -0.15 -0.03 0.04 0.05 -0.02 0.13 19 20 21 A A A Frequencies -- 637.8328 656.5228 685.7674 Red. masses -- 2.6074 1.8958 7.1011 Frc consts -- 0.6250 0.4814 1.9676 IR Inten -- 33.4496 69.6974 8.8339 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.13 -0.01 0.07 0.04 0.03 0.06 0.02 2 6 -0.05 0.01 0.03 0.02 -0.03 0.01 0.04 0.15 0.00 3 6 -0.04 0.01 -0.02 0.02 -0.04 -0.01 0.26 0.14 -0.01 4 6 -0.02 0.01 -0.05 0.01 0.01 0.02 0.24 -0.22 0.10 5 6 0.00 0.02 0.13 -0.01 0.01 -0.06 -0.00 -0.09 -0.02 6 6 -0.03 -0.05 -0.05 0.02 0.04 0.02 -0.29 -0.10 -0.01 7 6 -0.05 -0.02 0.06 0.03 -0.04 -0.02 -0.27 0.32 -0.13 8 1 0.00 -0.04 -0.09 -0.01 -0.05 0.03 -0.22 0.35 -0.12 9 1 -0.01 -0.08 -0.38 -0.01 0.07 0.15 -0.18 -0.17 0.10 10 8 0.06 0.03 -0.01 -0.04 -0.02 0.00 0.05 0.01 0.01 11 6 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.04 -0.08 0.02 12 1 0.03 -0.08 0.02 -0.02 0.06 -0.01 0.05 -0.12 0.04 13 1 -0.04 0.02 -0.01 0.03 -0.01 0.01 0.01 -0.07 0.02 14 1 -0.03 -0.01 0.00 0.03 -0.00 0.00 0.01 -0.06 0.01 15 1 -0.03 -0.05 -0.28 0.05 0.06 0.14 0.15 -0.24 0.19 16 35 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 17 6 0.07 0.05 -0.07 -0.04 0.15 0.01 -0.01 0.05 -0.01 18 8 0.12 -0.04 0.10 -0.05 -0.11 -0.02 -0.01 -0.03 0.01 19 1 0.29 0.67 0.13 -0.19 0.81 -0.19 -0.01 0.21 -0.01 20 8 -0.15 -0.04 0.03 0.07 -0.07 0.00 0.01 -0.02 -0.01 21 1 0.05 -0.04 -0.24 0.03 -0.10 -0.23 0.03 0.04 -0.02 22 1 0.04 -0.06 -0.02 -0.05 -0.08 0.27 0.05 0.04 0.04 22 23 24 A A A Frequencies -- 720.2327 801.4252 832.6088 Red. masses -- 3.3622 2.6706 2.1371 Frc consts -- 1.0276 1.0106 0.8729 IR Inten -- 1.8948 15.9429 17.6784 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.07 0.16 0.01 0.15 -0.11 0.02 0.02 2 6 -0.06 0.04 0.23 0.07 -0.02 -0.08 -0.07 0.02 0.08 3 6 -0.05 -0.03 -0.20 -0.12 -0.04 0.03 0.09 0.06 -0.03 4 6 -0.10 0.05 0.05 -0.13 0.00 -0.01 0.07 0.04 0.06 5 6 0.04 -0.03 -0.16 -0.03 0.00 0.08 0.02 0.02 0.06 6 6 -0.06 -0.02 0.11 -0.04 -0.03 -0.10 0.04 -0.05 -0.09 7 6 -0.01 -0.06 -0.12 -0.04 0.02 -0.07 0.04 -0.07 -0.08 8 1 0.02 -0.09 -0.30 -0.22 0.10 0.57 0.01 0.07 0.53 9 1 -0.15 0.05 0.33 -0.14 0.07 0.41 -0.12 0.11 0.64 10 8 0.06 0.04 0.01 0.09 0.06 -0.01 -0.06 -0.05 -0.01 11 6 0.02 -0.01 0.01 0.04 -0.04 0.01 -0.04 0.03 -0.01 12 1 0.03 -0.09 0.05 0.07 -0.17 0.04 -0.06 0.13 -0.04 13 1 -0.03 -0.01 -0.01 -0.04 -0.00 -0.01 0.03 0.01 0.00 14 1 -0.03 0.02 -0.02 -0.04 -0.01 -0.00 0.03 0.01 0.00 15 1 -0.26 0.12 0.58 -0.12 -0.08 -0.35 0.14 -0.01 -0.27 16 35 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.03 -0.02 -0.06 -0.01 0.01 -0.03 0.01 -0.01 -0.04 18 8 0.06 0.01 0.04 -0.05 -0.01 0.01 0.08 0.01 0.01 19 1 0.21 0.00 0.13 0.05 0.01 0.07 0.15 0.01 0.05 20 8 -0.05 -0.00 -0.05 0.01 -0.01 -0.05 -0.03 -0.00 -0.04 21 1 0.10 -0.02 0.02 0.16 -0.05 0.06 -0.15 0.00 0.02 22 1 0.21 -0.04 0.04 0.20 -0.01 0.15 -0.09 -0.01 0.04 25 26 27 A A A Frequencies -- 860.6114 875.5310 891.8772 Red. masses -- 1.7249 3.1385 4.8767 Frc consts -- 0.7527 1.4175 2.2855 IR Inten -- 21.2063 33.4889 27.5821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.05 -0.03 0.01 0.29 -0.24 -0.03 0.05 2 6 -0.00 -0.00 -0.02 0.00 -0.01 -0.14 -0.01 -0.04 0.05 3 6 -0.00 0.03 0.06 0.03 0.07 0.02 -0.08 -0.24 0.02 4 6 0.04 -0.02 -0.19 0.01 0.06 0.03 -0.01 -0.24 0.04 5 6 -0.01 0.02 0.12 0.04 -0.01 -0.07 -0.08 -0.01 -0.01 6 6 0.01 -0.02 -0.03 -0.02 -0.04 0.10 0.11 0.24 -0.03 7 6 0.00 -0.01 0.00 -0.00 -0.03 0.06 0.02 0.17 -0.03 8 1 -0.01 0.02 0.12 0.10 -0.04 -0.18 -0.15 0.09 -0.03 9 1 -0.02 0.01 0.06 0.06 -0.13 -0.55 0.30 0.14 0.10 10 8 -0.00 -0.01 -0.03 -0.03 -0.02 0.02 0.08 0.07 -0.00 11 6 -0.01 0.00 -0.00 -0.02 0.02 -0.01 0.05 -0.05 0.02 12 1 -0.02 0.03 0.03 -0.03 0.07 -0.03 0.09 -0.21 0.06 13 1 0.00 -0.00 -0.01 0.02 0.01 0.01 -0.05 -0.01 -0.01 14 1 0.01 0.01 -0.01 0.01 0.01 0.00 -0.05 -0.01 -0.00 15 1 -0.16 0.17 0.92 0.03 0.01 -0.20 0.10 -0.19 0.05 16 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 17 6 0.00 0.00 -0.02 0.01 0.02 -0.12 -0.00 0.03 -0.06 18 8 0.02 0.00 0.00 0.06 -0.00 0.02 0.12 0.00 0.01 19 1 0.07 0.01 0.04 0.35 0.04 0.19 0.20 0.01 0.06 20 8 -0.01 -0.00 -0.03 -0.04 -0.03 -0.14 -0.04 -0.02 -0.06 21 1 -0.04 -0.01 0.04 -0.16 -0.02 0.27 -0.31 0.04 0.17 22 1 -0.03 0.00 0.06 -0.18 0.04 0.33 -0.48 0.08 0.04 28 29 30 A A A Frequencies -- 944.3692 962.7538 1047.6230 Red. masses -- 2.3003 1.3817 2.9904 Frc consts -- 1.2087 0.7546 1.9337 IR Inten -- 10.6367 1.2314 27.9623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.24 -0.01 -0.01 -0.03 -0.03 0.05 -0.02 0.02 2 6 0.01 0.02 -0.02 -0.01 0.00 0.04 -0.06 0.02 -0.03 3 6 0.00 -0.07 0.02 -0.00 0.01 0.00 0.06 0.24 -0.03 4 6 0.03 -0.05 0.01 -0.00 -0.00 -0.01 -0.02 -0.20 0.03 5 6 -0.01 0.02 -0.01 0.00 -0.01 -0.02 -0.02 -0.01 -0.00 6 6 -0.03 0.03 0.02 -0.01 0.02 0.11 0.04 0.19 -0.03 7 6 -0.00 -0.07 -0.01 0.02 -0.01 -0.13 0.03 -0.16 0.04 8 1 -0.09 -0.08 0.12 -0.13 0.14 0.74 -0.21 -0.29 0.00 9 1 -0.08 0.05 -0.19 0.13 -0.11 -0.58 -0.28 0.40 -0.12 10 8 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.02 0.04 -0.01 11 6 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.04 -0.03 0.01 12 1 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.04 -0.07 0.02 13 1 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.03 -0.00 -0.01 14 1 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 15 1 0.11 -0.01 0.03 -0.02 0.00 0.04 -0.47 -0.42 -0.01 16 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 17 6 0.02 -0.20 0.02 -0.01 0.02 0.00 -0.01 0.02 0.00 18 8 -0.01 0.03 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 19 1 0.02 -0.01 0.02 -0.03 -0.00 -0.02 -0.00 0.01 0.00 20 8 -0.00 0.04 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 21 1 -0.48 -0.16 -0.43 0.08 0.02 0.02 0.13 0.01 0.04 22 1 0.33 -0.24 0.43 -0.01 0.02 -0.10 0.12 -0.00 -0.05 31 32 33 A A A Frequencies -- 1057.9801 1134.1529 1156.6953 Red. masses -- 6.1420 2.9633 1.3385 Frc consts -- 4.0505 2.2458 1.0551 IR Inten -- 49.6874 416.0268 0.0657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.00 -0.01 -0.02 -0.00 0.04 -0.00 2 6 0.02 0.01 0.01 -0.02 0.01 0.05 -0.01 -0.07 0.01 3 6 0.07 0.06 0.00 0.00 0.01 -0.01 0.06 0.06 -0.00 4 6 0.02 0.07 -0.01 0.00 -0.01 0.00 -0.02 0.05 -0.01 5 6 -0.20 0.05 -0.05 0.01 -0.00 0.00 -0.02 -0.02 0.00 6 6 -0.02 -0.11 0.02 0.00 0.01 -0.00 0.07 0.01 0.01 7 6 0.12 -0.08 0.03 0.01 -0.00 -0.01 -0.07 0.01 -0.01 8 1 0.33 0.02 0.06 0.02 0.02 0.05 -0.50 -0.21 -0.06 9 1 0.23 -0.29 0.09 -0.03 0.03 -0.01 0.63 -0.35 0.18 10 8 -0.18 0.33 -0.09 -0.01 0.01 -0.00 0.00 -0.00 0.00 11 6 0.18 -0.36 0.10 0.00 -0.01 0.00 0.01 0.01 0.00 12 1 0.13 -0.16 0.06 -0.00 0.01 -0.00 0.03 -0.08 0.02 13 1 0.13 -0.24 0.10 -0.00 0.00 0.00 -0.04 0.01 -0.02 14 1 0.14 -0.25 0.04 0.00 -0.00 -0.00 -0.05 0.02 -0.00 15 1 0.26 0.20 0.01 -0.04 -0.03 0.00 -0.19 -0.02 -0.03 16 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.01 0.01 -0.00 0.29 0.01 -0.05 0.01 -0.04 0.00 18 8 0.01 -0.00 0.00 -0.22 -0.03 -0.10 -0.00 0.00 -0.00 19 1 -0.01 -0.00 -0.01 0.60 0.08 0.40 0.01 0.00 0.01 20 8 -0.00 -0.00 -0.00 0.01 0.01 0.08 -0.00 0.01 -0.00 21 1 -0.05 0.01 0.04 -0.23 0.05 0.14 0.15 -0.02 -0.14 22 1 -0.05 0.01 -0.03 -0.45 0.03 0.18 -0.12 -0.00 0.12 34 35 36 A A A Frequencies -- 1170.8122 1205.1745 1208.8822 Red. masses -- 1.2720 1.3902 1.3908 Frc consts -- 1.0273 1.1897 1.1975 IR Inten -- 0.8756 4.0620 12.6315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 -0.00 0.01 0.03 0.01 2 6 -0.00 -0.00 0.00 0.02 0.05 -0.01 -0.05 -0.07 0.01 3 6 -0.00 0.00 -0.00 0.00 -0.03 0.01 -0.03 0.00 -0.01 4 6 0.00 0.00 0.00 -0.02 -0.03 0.00 0.02 -0.00 0.00 5 6 -0.00 -0.00 0.00 0.05 0.04 0.00 0.07 -0.02 0.02 6 6 0.00 -0.00 -0.00 0.04 -0.02 0.01 -0.00 0.02 -0.00 7 6 0.00 -0.00 -0.00 -0.05 -0.02 -0.00 0.02 0.06 -0.01 8 1 -0.00 -0.00 0.00 -0.26 -0.13 -0.02 0.22 0.17 0.01 9 1 0.00 -0.00 0.01 0.14 -0.08 0.04 -0.08 0.08 -0.03 10 8 -0.01 0.01 0.06 0.04 0.04 -0.00 -0.01 0.04 -0.01 11 6 0.02 -0.02 -0.13 -0.10 -0.07 -0.01 -0.05 -0.06 0.00 12 1 -0.05 0.05 0.27 -0.23 0.53 -0.15 -0.15 0.37 -0.10 13 1 -0.29 0.60 0.02 0.31 -0.10 0.15 0.18 -0.06 0.10 14 1 0.23 -0.54 0.33 0.34 -0.12 0.01 0.20 -0.07 -0.00 15 1 -0.00 0.00 0.01 -0.12 -0.08 -0.01 -0.20 -0.11 -0.01 16 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 0.05 -0.01 -0.01 -0.08 0.01 18 8 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 19 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.03 -0.00 -0.02 20 8 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 21 1 0.00 -0.00 -0.00 -0.33 0.03 0.17 0.55 -0.05 -0.28 22 1 -0.00 -0.00 0.00 0.24 -0.01 -0.15 -0.36 0.02 0.23 37 38 39 A A A Frequencies -- 1228.5699 1274.0763 1298.3787 Red. masses -- 2.0897 3.2021 1.6609 Frc consts -- 1.8584 3.0625 1.6497 IR Inten -- 1.6938 199.4513 5.8759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.05 0.02 0.01 0.01 -0.06 0.01 0.02 2 6 0.23 -0.01 0.06 -0.09 -0.08 -0.01 -0.02 0.00 -0.02 3 6 0.10 -0.02 0.02 -0.07 -0.09 0.00 0.12 -0.06 0.03 4 6 -0.10 0.06 -0.03 0.10 0.06 0.01 -0.07 -0.02 -0.01 5 6 0.04 0.00 0.01 0.26 -0.05 0.06 -0.04 0.11 -0.03 6 6 -0.05 -0.05 -0.00 0.04 0.03 0.00 0.01 -0.01 0.01 7 6 0.03 0.02 -0.00 -0.04 0.09 -0.02 -0.05 -0.02 -0.00 8 1 -0.11 -0.06 -0.00 -0.11 0.06 -0.04 0.46 0.24 0.03 9 1 -0.33 0.13 -0.08 0.02 0.05 -0.01 0.12 -0.08 0.03 10 8 -0.03 0.00 -0.01 -0.20 0.04 -0.04 0.02 -0.02 0.01 11 6 0.02 -0.00 0.00 0.10 -0.06 0.03 0.01 0.02 -0.00 12 1 0.02 -0.01 0.01 0.08 -0.05 0.03 0.03 -0.05 0.02 13 1 -0.05 0.02 -0.02 -0.27 0.08 -0.08 -0.01 -0.00 -0.02 14 1 -0.06 0.02 -0.00 -0.27 0.09 -0.05 -0.02 -0.00 0.02 15 1 -0.63 -0.19 -0.08 -0.43 -0.21 -0.04 -0.41 -0.18 -0.04 16 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.01 -0.01 -0.00 -0.01 0.04 -0.00 -0.06 -0.00 0.01 18 8 0.02 0.01 0.02 -0.00 -0.01 -0.01 0.00 -0.01 -0.05 19 1 -0.18 -0.03 -0.11 0.09 0.01 0.05 0.44 0.06 0.23 20 8 -0.01 -0.00 -0.02 0.01 -0.00 0.01 0.03 0.01 0.04 21 1 -0.29 0.01 0.03 -0.26 -0.00 0.09 0.20 -0.04 -0.14 22 1 -0.40 0.04 0.11 0.50 -0.05 -0.19 0.32 -0.02 -0.17 40 41 42 A A A Frequencies -- 1312.1242 1340.5909 1385.5410 Red. masses -- 1.7925 2.7972 2.0869 Frc consts -- 1.8182 2.9619 2.3605 IR Inten -- 7.2116 63.5787 43.9443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.01 -0.01 -0.03 0.02 -0.18 0.01 0.09 2 6 0.10 -0.02 0.01 0.01 0.24 -0.04 0.04 -0.01 -0.02 3 6 -0.05 0.05 -0.02 0.02 -0.09 0.02 0.02 -0.00 0.01 4 6 0.02 0.04 -0.00 -0.08 -0.08 0.00 -0.02 0.01 -0.01 5 6 0.00 -0.10 0.02 0.12 0.11 0.00 -0.01 -0.03 0.00 6 6 -0.03 -0.00 -0.01 0.13 -0.09 0.04 0.01 -0.01 0.00 7 6 0.07 0.03 0.01 -0.10 -0.05 -0.01 0.01 0.02 0.00 8 1 -0.40 -0.22 -0.05 -0.38 -0.18 -0.04 -0.07 -0.03 -0.03 9 1 -0.22 0.11 -0.06 -0.21 0.13 -0.06 -0.10 0.06 -0.03 10 8 0.01 0.02 -0.00 -0.09 0.01 -0.02 0.01 0.01 0.00 11 6 -0.02 -0.01 -0.00 0.04 -0.02 0.01 -0.00 0.00 -0.00 12 1 -0.03 0.05 -0.02 0.05 -0.07 0.02 -0.00 -0.00 0.00 13 1 0.04 -0.01 0.02 -0.12 0.05 -0.04 0.02 -0.00 0.01 14 1 0.04 -0.01 -0.00 -0.13 0.05 -0.03 0.02 -0.01 0.00 15 1 0.20 0.13 0.01 0.33 0.11 0.04 0.01 0.03 -0.00 16 35 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.11 -0.01 0.02 -0.01 -0.03 0.01 0.21 0.00 -0.05 18 8 0.01 -0.01 -0.07 0.00 0.00 -0.00 -0.04 0.00 0.04 19 1 0.59 0.08 0.30 0.04 0.01 0.02 -0.41 -0.05 -0.21 20 8 0.04 0.01 0.05 0.00 0.00 0.00 -0.04 -0.00 -0.00 21 1 0.19 -0.06 -0.20 0.50 -0.05 -0.18 0.38 -0.11 -0.30 22 1 0.17 0.03 -0.19 -0.35 0.09 0.04 0.53 0.04 -0.36 43 44 45 A A A Frequencies -- 1430.8581 1458.7004 1474.6779 Red. masses -- 2.9717 1.1317 1.2010 Frc consts -- 3.5847 1.4187 1.5388 IR Inten -- 4.6451 23.2277 23.9959 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 0.07 -0.00 0.06 -0.00 0.00 0.00 2 6 -0.09 -0.11 0.00 -0.03 -0.01 0.01 0.02 -0.02 0.01 3 6 0.19 0.01 0.03 0.02 0.01 0.00 0.02 0.03 -0.00 4 6 -0.17 0.04 -0.04 -0.01 0.00 -0.00 -0.05 -0.02 -0.01 5 6 -0.02 -0.17 0.03 -0.01 -0.02 0.00 -0.00 -0.01 0.00 6 6 0.19 -0.00 0.03 0.02 0.00 0.00 -0.02 0.02 -0.01 7 6 -0.10 0.08 -0.03 -0.01 0.00 -0.00 -0.02 -0.01 -0.00 8 1 0.02 0.17 -0.02 0.04 0.03 -0.00 0.12 0.05 0.01 9 1 -0.43 0.42 -0.15 -0.03 0.04 -0.01 0.07 -0.03 0.02 10 8 0.00 0.05 -0.01 0.00 0.01 -0.00 0.03 -0.02 0.01 11 6 -0.03 -0.01 -0.00 -0.01 0.00 -0.00 0.05 -0.08 0.02 12 1 -0.00 -0.11 0.02 0.01 -0.05 0.01 -0.10 0.53 -0.12 13 1 0.13 0.00 0.07 0.04 -0.01 0.01 -0.37 0.41 0.05 14 1 0.15 -0.01 -0.02 0.04 -0.01 0.01 -0.29 0.34 -0.31 15 1 0.31 0.29 0.01 0.02 0.02 0.00 0.18 0.09 0.02 16 35 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 18 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 20 8 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 1 -0.12 0.14 0.21 -0.35 -0.41 -0.45 -0.05 -0.02 -0.02 22 1 0.18 -0.17 0.16 -0.24 0.47 -0.45 0.01 0.02 -0.03 46 47 48 A A A Frequencies -- 1495.2253 1504.8376 1531.7879 Red. masses -- 1.0455 1.0565 2.6676 Frc consts -- 1.3772 1.4096 3.6878 IR Inten -- 9.6532 33.0968 136.6575 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 -0.04 0.01 -0.01 2 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.16 -0.07 0.04 3 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.06 0.12 -0.03 4 6 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.12 -0.09 -0.00 5 6 0.00 -0.00 -0.00 0.02 0.01 0.00 0.19 0.01 0.03 6 6 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.04 0.08 -0.02 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.13 -0.07 -0.01 8 1 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.47 0.22 0.04 9 1 0.00 -0.00 -0.00 0.04 -0.03 0.01 0.34 -0.15 0.09 10 8 0.00 -0.00 -0.01 -0.02 -0.01 -0.00 -0.06 0.02 -0.01 11 6 0.01 -0.01 -0.06 -0.04 -0.03 -0.00 -0.02 0.03 -0.01 12 1 -0.13 0.13 0.69 0.06 -0.40 0.08 0.03 -0.20 0.04 13 1 0.46 -0.02 0.16 0.25 0.48 0.34 0.14 -0.21 -0.05 14 1 -0.49 0.05 -0.03 0.39 0.35 -0.37 0.10 -0.17 0.16 15 1 0.01 -0.00 -0.02 -0.04 -0.02 -0.00 0.47 0.19 0.05 16 35 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.08 0.01 -0.00 22 1 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.03 -0.01 -0.01 49 50 51 A A A Frequencies -- 1595.7378 1644.5469 1812.7333 Red. masses -- 6.6941 6.3421 9.6105 Frc consts -- 10.0430 10.1060 18.6065 IR Inten -- 40.9058 120.5229 242.0864 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.00 -0.03 0.01 -0.01 -0.01 -0.01 -0.05 2 6 -0.06 -0.32 0.04 0.21 -0.07 0.05 0.01 -0.00 0.01 3 6 -0.06 0.17 -0.04 -0.25 0.11 -0.06 -0.01 0.00 -0.00 4 6 -0.10 -0.21 0.02 0.26 0.05 0.04 0.00 0.00 -0.00 5 6 0.02 0.41 -0.07 -0.21 0.04 -0.04 0.00 0.00 0.00 6 6 0.06 -0.25 0.06 0.33 -0.11 0.08 0.00 -0.00 0.00 7 6 0.17 0.22 -0.01 -0.32 -0.05 -0.05 -0.01 -0.00 -0.00 8 1 -0.45 -0.09 -0.07 0.30 0.28 0.00 0.01 0.01 0.01 9 1 -0.33 -0.03 -0.05 -0.29 0.30 -0.11 -0.00 0.00 0.00 10 8 -0.02 -0.04 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.02 0.01 0.00 0.02 -0.02 0.01 0.00 -0.00 0.00 12 1 0.04 -0.09 0.03 0.00 0.07 -0.01 0.00 -0.00 0.00 13 1 0.00 0.03 0.00 -0.07 0.09 0.02 -0.00 0.00 0.00 14 1 0.00 0.03 -0.01 -0.05 0.07 -0.07 0.00 0.00 -0.00 15 1 0.27 -0.05 0.06 -0.28 -0.22 -0.01 -0.00 -0.00 0.00 16 35 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 0.00 0.01 -0.00 -0.01 -0.00 -0.01 0.16 0.10 0.68 18 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.06 19 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.41 0.05 0.22 20 8 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.13 -0.06 -0.42 21 1 -0.20 -0.01 0.01 -0.05 0.01 0.01 0.04 -0.07 -0.13 22 1 0.15 -0.02 -0.02 0.01 -0.01 0.01 0.11 0.07 -0.18 52 53 54 A A A Frequencies -- 3009.4878 3047.1092 3068.6723 Red. masses -- 1.0342 1.0643 1.1065 Frc consts -- 5.5187 5.8222 6.1393 IR Inten -- 45.7978 11.4996 30.0323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.03 -0.03 0.06 -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 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 1 0.00 -0.00 0.00 0.01 -0.02 0.01 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 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.05 -0.01 0.00 0.00 -0.00 0.02 -0.02 -0.09 12 1 0.29 0.08 0.04 0.00 0.00 0.00 0.02 -0.00 -0.02 13 1 -0.25 -0.24 0.57 -0.00 -0.00 0.00 -0.28 -0.27 0.60 14 1 -0.05 -0.45 -0.51 -0.00 -0.00 -0.00 0.07 0.47 0.51 15 1 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 0.00 -0.00 0.00 -0.16 0.74 -0.47 -0.00 0.00 -0.00 22 1 0.00 0.00 0.00 -0.14 -0.35 -0.23 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3089.0522 3134.9733 3164.7978 Red. masses -- 1.0963 1.0997 1.0889 Frc consts -- 6.1634 6.3676 6.4260 IR Inten -- 1.0107 18.9472 9.0208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.02 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 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 7 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.07 0.02 8 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.41 0.85 -0.22 9 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.13 -0.20 0.01 10 8 -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 -0.08 -0.04 -0.01 -0.00 0.00 -0.00 12 1 -0.00 -0.00 -0.00 0.91 0.25 0.13 0.00 0.00 0.00 13 1 0.00 0.00 -0.00 0.07 0.07 -0.18 -0.00 -0.00 0.00 14 1 -0.00 -0.00 -0.00 0.00 0.12 0.15 0.00 -0.00 -0.00 15 1 0.00 -0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 -0.00 16 35 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 20 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.08 0.35 -0.24 -0.00 0.00 -0.00 -0.01 0.02 -0.01 22 1 0.29 0.69 0.50 -0.00 -0.00 -0.00 -0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3196.1148 3225.4316 3751.4597 Red. masses -- 1.0931 1.0903 1.0642 Frc consts -- 6.5792 6.6827 8.8246 IR Inten -- 3.1294 1.2472 75.9006 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 6 0.00 0.00 -0.00 0.03 -0.08 0.02 -0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 6 -0.05 -0.07 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 6 0.01 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 -0.11 0.21 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.00 9 1 0.54 0.80 -0.05 0.01 0.01 -0.00 -0.00 -0.00 0.00 10 8 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 0.00 -0.00 0.00 12 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 13 1 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 14 1 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 -0.41 0.88 -0.23 -0.00 0.00 0.00 16 35 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 18 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.00 -0.05 19 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.54 0.08 0.84 20 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 22 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 35 and mass 78.91834 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 243.97351 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2101.470704 4630.572956 6214.405745 X 0.999364 -0.034619 0.008597 Y 0.034791 0.999181 -0.020657 Z -0.007875 0.020943 0.999750 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04122 0.01870 0.01394 Rotational constants (GHZ): 0.85880 0.38974 0.29041 Zero-point vibrational energy 433694.8 (Joules/Mol) 103.65553 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.85 52.98 71.22 141.63 211.18 (Kelvin) 224.62 259.13 345.36 360.94 405.69 497.84 524.12 570.49 657.38 697.59 736.58 809.20 844.60 917.70 944.59 986.67 1036.25 1153.07 1197.94 1238.23 1259.69 1283.21 1358.74 1385.19 1507.30 1522.20 1631.79 1664.23 1684.54 1733.98 1739.31 1767.64 1833.11 1868.08 1887.85 1928.81 1993.48 2058.69 2098.74 2121.73 2151.30 2165.13 2203.90 2295.91 2366.14 2608.12 4329.98 4384.11 4415.14 4444.46 4510.53 4553.44 4598.50 4640.68 5397.51 Zero-point correction= 0.165186 (Hartree/Particle) Thermal correction to Energy= 0.177882 Thermal correction to Enthalpy= 0.178827 Thermal correction to Gibbs Free Energy= 0.123493 Sum of electronic and zero-point Energies= -3148.212214 Sum of electronic and thermal Energies= -3148.199517 Sum of electronic and thermal Enthalpies= -3148.198573 Sum of electronic and thermal Free Energies= -3148.253906 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.623 45.870 116.459 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.377 Rotational 0.889 2.981 32.470 Vibrational 109.845 39.909 41.613 Vibration 1 0.594 1.983 5.753 Vibration 2 0.594 1.982 5.423 Vibration 3 0.595 1.978 4.837 Vibration 4 0.604 1.950 3.485 Vibration 5 0.617 1.906 2.714 Vibration 6 0.620 1.896 2.596 Vibration 7 0.629 1.867 2.327 Vibration 8 0.657 1.779 1.803 Vibration 9 0.663 1.761 1.725 Vibration 10 0.681 1.707 1.522 Vibration 11 0.724 1.583 1.184 Vibration 12 0.738 1.546 1.104 Vibration 13 0.763 1.478 0.976 Vibration 14 0.815 1.346 0.775 Vibration 15 0.841 1.284 0.697 Vibration 16 0.867 1.224 0.629 Vibration 17 0.918 1.113 0.519 Vibration 18 0.944 1.059 0.473 Q Log10(Q) Ln(Q) Total Bot 0.157429D-56 -56.802914 -130.793543 Total V=0 0.150357D+20 19.177124 44.156959 Vib (Bot) 0.377567D-71 -71.423006 -164.457550 Vib (Bot) 1 0.664153D+01 0.822268 1.893342 Vib (Bot) 2 0.562059D+01 0.749782 1.726437 Vib (Bot) 3 0.417615D+01 0.620776 1.429391 Vib (Bot) 4 0.208552D+01 0.319214 0.735016 Vib (Bot) 5 0.138271D+01 0.140731 0.324045 Vib (Bot) 6 0.129646D+01 0.112761 0.259641 Vib (Bot) 7 0.111514D+01 0.047331 0.108983 Vib (Bot) 8 0.816862D+00 -0.087851 -0.202285 Vib (Bot) 9 0.777680D+00 -0.109199 -0.251440 Vib (Bot) 10 0.681144D+00 -0.166761 -0.383982 Vib (Bot) 11 0.534579D+00 -0.271988 -0.626275 Vib (Bot) 12 0.501715D+00 -0.299543 -0.689723 Vib (Bot) 13 0.450655D+00 -0.346156 -0.797053 Vib (Bot) 14 0.373219D+00 -0.428037 -0.985591 Vib (Bot) 15 0.343508D+00 -0.464063 -1.068545 Vib (Bot) 16 0.317615D+00 -0.498098 -1.146914 Vib (Bot) 17 0.275693D+00 -0.559575 -1.288469 Vib (Bot) 18 0.257752D+00 -0.588798 -1.355757 Vib (V=0) 0.360605D+05 4.557032 10.492953 Vib (V=0) 1 0.716032D+01 0.854933 1.968555 Vib (V=0) 2 0.614279D+01 0.788365 1.815279 Vib (V=0) 3 0.470598D+01 0.672650 1.548834 Vib (V=0) 4 0.264462D+01 0.422363 0.972526 Vib (V=0) 5 0.197034D+01 0.294540 0.678204 Vib (V=0) 6 0.188954D+01 0.276356 0.636333 Vib (V=0) 7 0.172211D+01 0.236060 0.543548 Vib (V=0) 8 0.145774D+01 0.163680 0.376886 Vib (V=0) 9 0.142455D+01 0.153677 0.353853 Vib (V=0) 10 0.134496D+01 0.128709 0.296364 Vib (V=0) 11 0.123197D+01 0.090599 0.208612 Vib (V=0) 12 0.120832D+01 0.082182 0.189231 Vib (V=0) 13 0.117312D+01 0.069342 0.159666 Vib (V=0) 14 0.112393D+01 0.050740 0.116834 Vib (V=0) 15 0.110663D+01 0.044002 0.101318 Vib (V=0) 16 0.109235D+01 0.038362 0.088332 Vib (V=0) 17 0.107097D+01 0.029777 0.068564 Vib (V=0) 18 0.106253D+01 0.026340 0.060650 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.149785D+09 8.175468 18.824710 Rotational 0.278371D+07 6.444624 14.839296 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000545 0.000000756 0.000002590 2 6 0.000025110 0.000001714 0.000005321 3 6 -0.000042337 -0.000000188 0.000000372 4 6 -0.000015235 0.000020192 0.000003308 5 6 0.000030238 -0.000012938 0.000005270 6 6 -0.000013275 0.000004680 -0.000011706 7 6 -0.000005898 0.000000340 0.000019643 8 1 0.000000793 -0.000000470 -0.000003604 9 1 -0.000000462 -0.000000112 -0.000001939 10 8 -0.000000517 -0.000006491 -0.000003310 11 6 -0.000001493 0.000001523 -0.000002382 12 1 -0.000001029 0.000000282 -0.000001126 13 1 0.000000883 -0.000000088 0.000000576 14 1 0.000000652 0.000000373 -0.000000145 15 1 -0.000001203 0.000001069 0.000007587 16 35 0.000021839 -0.000007959 -0.000019348 17 6 0.000003843 -0.000005839 0.000013072 18 8 -0.000000017 0.000000751 -0.000007252 19 1 -0.000000598 0.000000271 -0.000000373 20 8 -0.000000629 0.000002818 -0.000004357 21 1 -0.000000104 -0.000000526 -0.000001735 22 1 -0.000001106 -0.000000159 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042337 RMS 0.000009804 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022595 RMS 0.000004364 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 --- 0.00076 0.00197 0.00385 0.00440 0.00770 Eigenvalues --- 0.01408 0.01476 0.01679 0.01789 0.01939 Eigenvalues --- 0.02020 0.02269 0.02520 0.03502 0.03998 Eigenvalues --- 0.04099 0.04973 0.06266 0.06380 0.07945 Eigenvalues --- 0.08199 0.08691 0.08695 0.10940 0.11744 Eigenvalues --- 0.12351 0.12885 0.14067 0.15180 0.16340 Eigenvalues --- 0.17294 0.17871 0.18014 0.18337 0.18915 Eigenvalues --- 0.20702 0.21421 0.23421 0.27011 0.28625 Eigenvalues --- 0.31430 0.32511 0.32537 0.32618 0.33040 Eigenvalues --- 0.33267 0.34181 0.34319 0.35378 0.35771 Eigenvalues --- 0.36202 0.37235 0.38583 0.39063 0.44859 Eigenvalues --- 0.45107 0.47550 0.51152 0.52627 0.87630 Angle between quadratic step and forces= 71.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012507 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84018 -0.00000 0.00000 -0.00001 -0.00001 2.84017 R2 2.86931 0.00000 0.00000 0.00001 0.00001 2.86931 R3 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 R4 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R5 2.62690 -0.00002 0.00000 -0.00008 -0.00008 2.62682 R6 2.64645 0.00001 0.00000 0.00004 0.00004 2.64649 R7 5.45977 -0.00000 0.00000 0.00003 0.00003 5.45980 R8 2.62859 -0.00000 0.00000 0.00002 0.00002 2.62860 R9 3.63842 0.00002 0.00000 0.00017 0.00017 3.63859 R10 2.63291 -0.00002 0.00000 -0.00005 -0.00005 2.63286 R11 2.03874 0.00000 0.00000 0.00001 0.00001 2.03875 R12 5.36146 0.00001 0.00000 0.00021 0.00021 5.36167 R13 2.63925 0.00001 0.00000 0.00005 0.00005 2.63931 R14 2.57053 -0.00001 0.00000 -0.00002 -0.00002 2.57051 R15 2.61008 -0.00001 0.00000 -0.00004 -0.00004 2.61004 R16 2.04513 -0.00000 0.00000 -0.00000 -0.00000 2.04513 R17 2.04884 0.00000 0.00000 0.00000 0.00000 2.04885 R18 2.68722 -0.00000 0.00000 -0.00001 -0.00001 2.68721 R19 2.05524 -0.00000 0.00000 -0.00000 -0.00000 2.05524 R20 2.06711 0.00000 0.00000 0.00000 0.00000 2.06712 R21 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R22 2.56418 0.00001 0.00000 0.00003 0.00003 2.56420 R23 2.27019 -0.00000 0.00000 -0.00001 -0.00001 2.27018 R24 1.83328 -0.00000 0.00000 -0.00000 -0.00000 1.83328 A1 1.99484 0.00000 0.00000 0.00001 0.00001 1.99485 A2 1.92094 0.00000 0.00000 0.00001 0.00001 1.92095 A3 1.95360 0.00000 0.00000 0.00001 0.00001 1.95360 A4 1.85673 -0.00000 0.00000 -0.00002 -0.00002 1.85670 A5 1.87941 -0.00000 0.00000 -0.00000 -0.00000 1.87941 A6 1.85028 -0.00000 0.00000 -0.00001 -0.00001 1.85027 A7 2.15563 -0.00000 0.00000 -0.00000 -0.00000 2.15562 A8 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A9 1.54322 -0.00001 0.00000 -0.00005 -0.00005 1.54317 A10 2.02974 -0.00000 0.00000 -0.00000 -0.00000 2.02974 A11 2.64214 0.00000 0.00000 0.00005 0.00005 2.64219 A12 2.14498 0.00001 0.00000 0.00002 0.00002 2.14500 A13 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A14 2.08387 0.00001 0.00000 0.00006 0.00006 2.08393 A15 2.11989 -0.00001 0.00000 -0.00006 -0.00006 2.11984 A16 2.73070 0.00000 0.00000 -0.00001 -0.00001 2.73069 A17 1.43259 0.00000 0.00000 0.00006 0.00006 1.43265 A18 2.08576 -0.00000 0.00000 0.00000 0.00000 2.08576 A19 2.16873 0.00000 0.00000 0.00002 0.00002 2.16874 A20 2.02870 -0.00000 0.00000 -0.00002 -0.00002 2.02868 A21 2.08933 -0.00000 0.00000 -0.00002 -0.00002 2.08932 A22 2.07683 0.00000 0.00000 0.00002 0.00002 2.07684 A23 2.11703 0.00000 0.00000 -0.00000 -0.00000 2.11702 A24 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A25 2.06970 -0.00000 0.00000 -0.00004 -0.00004 2.06966 A26 2.07635 0.00000 0.00000 0.00004 0.00004 2.07638 A27 2.06894 -0.00000 0.00000 0.00001 0.00001 2.06895 A28 1.84669 -0.00000 0.00000 -0.00001 -0.00001 1.84668 A29 1.94196 0.00000 0.00000 0.00001 0.00001 1.94197 A30 1.94257 0.00000 0.00000 0.00000 0.00000 1.94258 A31 1.90941 0.00000 0.00000 -0.00000 -0.00000 1.90941 A32 1.90893 0.00000 0.00000 0.00000 0.00000 1.90893 A33 1.91292 -0.00000 0.00000 -0.00000 -0.00000 1.91292 A34 0.88129 -0.00000 0.00000 -0.00003 -0.00003 0.88127 A35 1.93109 -0.00000 0.00000 -0.00002 -0.00002 1.93107 A36 2.21088 0.00000 0.00000 0.00002 0.00002 2.21090 A37 2.14093 -0.00000 0.00000 -0.00000 -0.00000 2.14093 A38 1.86351 0.00000 0.00000 0.00000 0.00000 1.86351 D1 1.42410 -0.00000 0.00000 -0.00014 -0.00014 1.42396 D2 -1.71496 -0.00000 0.00000 -0.00007 -0.00007 -1.71504 D3 1.42616 -0.00000 0.00000 -0.00021 -0.00021 1.42595 D4 -2.77125 -0.00000 0.00000 -0.00016 -0.00016 -2.77140 D5 0.37287 -0.00000 0.00000 -0.00009 -0.00009 0.37278 D6 -2.76919 -0.00000 0.00000 -0.00022 -0.00022 -2.76942 D7 -0.71836 -0.00000 0.00000 -0.00015 -0.00015 -0.71851 D8 2.42576 0.00000 0.00000 -0.00008 -0.00008 2.42568 D9 -0.71630 -0.00000 0.00000 -0.00022 -0.00022 -0.71652 D10 -2.97955 -0.00000 0.00000 0.00007 0.00007 -2.97948 D11 0.18738 0.00000 0.00000 0.00012 0.00012 0.18750 D12 1.18011 -0.00000 0.00000 0.00006 0.00006 1.18018 D13 -1.93614 -0.00000 0.00000 0.00012 0.00012 -1.93602 D14 -0.79731 -0.00000 0.00000 0.00008 0.00008 -0.79722 D15 2.36962 0.00000 0.00000 0.00014 0.00014 2.36976 D16 -3.13851 0.00000 0.00000 -0.00002 -0.00002 -3.13853 D17 0.00064 -0.00000 0.00000 -0.00009 -0.00009 0.00056 D18 3.13749 -0.00000 0.00000 -0.00013 -0.00013 3.13736 D19 -0.00007 -0.00000 0.00000 -0.00008 -0.00008 -0.00015 D20 -0.00175 -0.00000 0.00000 -0.00007 -0.00007 -0.00181 D21 -3.13931 0.00000 0.00000 -0.00002 -0.00002 -3.13933 D22 -0.00311 -0.00000 0.00000 0.00015 0.00015 -0.00296 D23 -3.14067 0.00000 0.00000 0.00020 0.00020 -3.14047 D24 -3.13887 0.00000 0.00000 -0.00005 -0.00005 -3.13892 D25 0.00187 -0.00000 0.00000 -0.00029 -0.00029 0.00157 D26 0.00144 0.00000 0.00000 0.00026 0.00026 0.00170 D27 -3.14123 0.00000 0.00000 0.00002 0.00002 -3.14121 D28 -0.00246 -0.00000 0.00000 -0.00028 -0.00028 -0.00274 D29 -3.14147 -0.00000 0.00000 -0.00027 -0.00027 3.14145 D30 3.14023 -0.00000 0.00000 -0.00004 -0.00004 3.14019 D31 0.00122 -0.00000 0.00000 -0.00003 -0.00003 0.00120 D32 -0.00392 -0.00000 0.00000 -0.00082 -0.00082 -0.00474 D33 3.14026 -0.00000 0.00000 -0.00081 -0.00081 3.13945 D34 0.00235 0.00000 0.00000 0.00073 0.00073 0.00308 D35 -3.14145 -0.00000 0.00000 0.00005 0.00005 -3.14139 D36 0.00142 0.00000 0.00000 0.00014 0.00014 0.00155 D37 -3.14079 0.00000 0.00000 0.00009 0.00009 -3.14069 D38 3.14063 0.00000 0.00000 0.00013 0.00013 3.14075 D39 -0.00158 0.00000 0.00000 0.00009 0.00009 -0.00149 D40 -0.01452 0.00000 0.00000 0.00027 0.00027 -0.01426 D41 3.12958 0.00000 0.00000 0.00028 0.00028 3.12986 D42 0.00075 0.00000 0.00000 0.00004 0.00004 0.00079 D43 3.13829 -0.00000 0.00000 -0.00001 -0.00001 3.13828 D44 -3.14022 0.00000 0.00000 0.00008 0.00008 -3.14014 D45 -0.00268 0.00000 0.00000 0.00003 0.00003 -0.00264 D46 -3.13362 -0.00000 0.00000 -0.00017 -0.00017 -3.13379 D47 -1.06143 -0.00000 0.00000 -0.00017 -0.00017 -1.06160 D48 1.07762 0.00000 0.00000 -0.00017 -0.00017 1.07745 D49 -3.11779 0.00000 0.00000 0.00007 0.00007 -3.11772 D50 -0.00034 -0.00000 0.00000 0.00001 0.00001 -0.00032 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000651 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-1.267652D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.503 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5184 -DE/DX = 0.0 ! ! R3 R(1,21) 1.094 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0913 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3901 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4004 -DE/DX = 0.0 ! ! R7 R(2,16) 2.8892 -DE/DX = 0.0 ! ! R8 R(3,4) 1.391 -DE/DX = 0.0 ! ! R9 R(3,16) 1.9254 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0789 -DE/DX = 0.0 ! ! R12 R(4,16) 2.8372 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3966 -DE/DX = 0.0 ! ! R14 R(5,10) 1.3603 -DE/DX = 0.0 ! ! R15 R(6,7) 1.3812 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0822 -DE/DX = 0.0 ! ! R17 R(7,8) 1.0842 -DE/DX = 0.0 ! ! R18 R(10,11) 1.422 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0876 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0939 -DE/DX = 0.0 ! ! R21 R(11,14) 1.094 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3569 -DE/DX = 0.0 ! ! R23 R(17,20) 1.2013 -DE/DX = 0.0 ! ! R24 R(18,19) 0.9701 -DE/DX = 0.0 ! ! A1 A(2,1,17) 114.296 -DE/DX = 0.0 ! ! A2 A(2,1,21) 110.0616 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.9329 -DE/DX = 0.0 ! ! A4 A(17,1,21) 106.3827 -DE/DX = 0.0 ! ! A5 A(17,1,22) 107.6822 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.013 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.5083 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.1962 -DE/DX = 0.0 ! ! A9 A(1,2,16) 88.4201 -DE/DX = 0.0 ! ! A10 A(3,2,7) 116.2954 -DE/DX = 0.0 ! ! A11 A(7,2,16) 151.3837 -DE/DX = 0.0 ! ! A12 A(2,3,4) 122.8984 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.1421 -DE/DX = 0.0 ! ! A14 A(3,4,15) 119.397 -DE/DX = 0.0 ! ! A15 A(5,4,15) 121.4609 -DE/DX = 0.0 ! ! A16 A(5,4,16) 156.4576 -DE/DX = 0.0 ! ! A17 A(15,4,16) 82.0814 -DE/DX = 0.0 ! ! A18 A(4,5,6) 119.5052 -DE/DX = 0.0 ! ! A19 A(4,5,10) 124.2588 -DE/DX = 0.0 ! ! A20 A(6,5,10) 116.2359 -DE/DX = 0.0 ! ! A21 A(5,6,7) 119.7101 -DE/DX = 0.0 ! ! A22 A(5,6,9) 118.9933 -DE/DX = 0.0 ! ! A23 A(7,6,9) 121.2966 -DE/DX = 0.0 ! ! A24 A(2,7,6) 122.4487 -DE/DX = 0.0 ! ! A25 A(2,7,8) 118.5851 -DE/DX = 0.0 ! ! A26 A(6,7,8) 118.9658 -DE/DX = 0.0 ! ! A27 A(5,10,11) 118.5417 -DE/DX = 0.0 ! ! A28 A(10,11,12) 105.8076 -DE/DX = 0.0 ! ! A29 A(10,11,13) 111.266 -DE/DX = 0.0 ! ! A30 A(10,11,14) 111.3013 -DE/DX = 0.0 ! ! A31 A(12,11,13) 109.4013 -DE/DX = 0.0 ! ! A32 A(12,11,14) 109.3734 -DE/DX = 0.0 ! ! A33 A(13,11,14) 109.6024 -DE/DX = 0.0 ! ! A34 A(2,16,4) 50.4945 -DE/DX = 0.0 ! ! A35 A(1,17,18) 110.6434 -DE/DX = 0.0 ! ! A36 A(1,17,20) 126.674 -DE/DX = 0.0 ! ! A37 A(18,17,20) 122.6662 -DE/DX = 0.0 ! ! A38 A(17,18,19) 106.7715 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 81.5951 -DE/DX = 0.0 ! ! D2 D(17,1,2,7) -98.2601 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) 81.7128 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) -158.7808 -DE/DX = 0.0 ! ! D5 D(21,1,2,7) 21.364 -DE/DX = 0.0 ! ! D6 D(21,1,2,16) -158.663 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -41.1588 -DE/DX = 0.0 ! ! D8 D(22,1,2,7) 138.986 -DE/DX = 0.0 ! ! D9 D(22,1,2,16) -41.041 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) -170.7157 -DE/DX = 0.0 ! ! D11 D(2,1,17,20) 10.736 -DE/DX = 0.0 ! ! D12 D(21,1,17,18) 67.6155 -DE/DX = 0.0 ! ! D13 D(21,1,17,20) -110.9328 -DE/DX = 0.0 ! ! D14 D(22,1,17,18) -45.6823 -DE/DX = 0.0 ! ! D15 D(22,1,17,20) 135.7694 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -179.8235 -DE/DX = 0.0 ! ! D17 D(7,2,3,4) 0.0369 -DE/DX = 0.0 ! ! D18 D(1,2,7,6) 179.7652 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) -0.0038 -DE/DX = 0.0 ! ! D20 D(3,2,7,6) -0.1002 -DE/DX = 0.0 ! ! D21 D(3,2,7,8) -179.8692 -DE/DX = 0.0 ! ! D22 D(16,2,7,6) -0.1784 -DE/DX = 0.0 ! ! D23 D(16,2,7,8) -179.9474 -DE/DX = 0.0 ! ! D24 D(1,2,16,4) -179.8443 -DE/DX = 0.0 ! ! D25 D(7,2,16,4) 0.107 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 0.0823 -DE/DX = 0.0 ! ! D27 D(2,3,4,15) -179.9793 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.1411 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) 180.0072 -DE/DX = 0.0 ! ! D30 D(15,4,5,6) 179.9219 -DE/DX = 0.0 ! ! D31 D(15,4,5,10) 0.0702 -DE/DX = 0.0 ! ! D32 D(16,4,5,6) -0.2245 -DE/DX = 0.0 ! ! D33 D(16,4,5,10) 179.9238 -DE/DX = 0.0 ! ! D34 D(5,4,16,2) 0.1345 -DE/DX = 0.0 ! ! D35 D(15,4,16,2) -179.9916 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 0.0812 -DE/DX = 0.0 ! ! D37 D(4,5,6,9) -179.9538 -DE/DX = 0.0 ! ! D38 D(10,5,6,7) 179.9446 -DE/DX = 0.0 ! ! D39 D(10,5,6,9) -0.0904 -DE/DX = 0.0 ! ! D40 D(4,5,10,11) -0.8321 -DE/DX = 0.0 ! ! D41 D(6,5,10,11) 179.3117 -DE/DX = 0.0 ! ! D42 D(5,6,7,2) 0.0427 -DE/DX = 0.0 ! ! D43 D(5,6,7,8) 179.8108 -DE/DX = 0.0 ! ! D44 D(9,6,7,2) -179.9215 -DE/DX = 0.0 ! ! D45 D(9,6,7,8) -0.1533 -DE/DX = 0.0 ! ! D46 D(5,10,11,12) -179.5434 -DE/DX = 0.0 ! ! D47 D(5,10,11,13) -60.8153 -DE/DX = 0.0 ! ! D48 D(5,10,11,14) 61.743 -DE/DX = 0.0 ! ! D49 D(1,17,18,19) -178.6361 -DE/DX = 0.0 ! ! D50 D(20,17,18,19) -0.0192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.570682D+00 0.145053D+01 0.483845D+01 x -0.524867D-01 -0.133408D+00 -0.445001D+00 y 0.469023D+00 0.119214D+01 0.397654D+01 z 0.320845D+00 0.815506D+00 0.272023D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.140268D+03 0.207856D+02 0.231271D+02 aniso 0.748122D+02 0.110860D+02 0.123349D+02 xx 0.143713D+03 0.212961D+02 0.236951D+02 yx -0.459937D+01 -0.681556D+00 -0.758334D+00 yy 0.965845D+02 0.143124D+02 0.159246D+02 zx -0.460793D+01 -0.682825D+00 -0.759746D+00 zy 0.732110D+01 0.108487D+01 0.120709D+01 zz 0.180507D+03 0.267484D+02 0.297616D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.38765889 -0.01591970 0.08924285 6 0.03347790 -2.32690808 1.68566964 6 2.38835825 -3.43620526 2.03865846 6 2.74972387 -5.57974705 3.51653016 6 0.67477035 -6.68376528 4.70310172 6 -1.71958478 -5.61795805 4.39200509 6 -2.00466811 -3.48714864 2.91184034 1 -3.87456512 -2.68213508 2.68119555 1 -3.32013623 -6.48745770 5.32193813 8 0.80236124 -8.77728392 6.18921401 6 3.19138166 -9.95461776 6.54641492 1 2.84206411 -11.57109275 7.76666497 1 3.98139434 -10.60744327 4.75123942 1 4.52857087 -8.67564282 7.46841655 1 4.62585466 -6.35178270 3.71793692 35 5.34478432 -2.02175717 0.45848251 6 -0.58648843 -0.54456981 -2.72392399 8 -0.57748302 1.64515624 -4.05809501 1 -0.74954921 1.18861841 -5.82525881 8 -0.78079231 -2.57983689 -3.71067419 1 -2.15337895 0.91060212 0.63464792 1 1.09856708 1.38815687 0.35925227 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.570682D+00 0.145053D+01 0.483845D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.570682D+00 0.145053D+01 0.483845D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.140268D+03 0.207856D+02 0.231271D+02 aniso 0.748122D+02 0.110860D+02 0.123349D+02 xx 0.142693D+03 0.211450D+02 0.235270D+02 yx -0.284576D+01 -0.421699D+00 -0.469203D+00 yy 0.146664D+03 0.217334D+02 0.241816D+02 zx -0.549579D+01 -0.814393D+00 -0.906134D+00 zy -0.420122D+02 -0.622556D+01 -0.692687D+01 zz 0.131447D+03 0.194784D+02 0.216727D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C9H9Br1O3\ESSELMAN\18-M ay-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C9H10O3 4′-methoxyphenylacetic acid C1 2\\0,1\C,-0.2 087804984,0.0241050362,0.0146071723\C,-0.1239998182,0.0350279474,1.515 1309297\C,1.0698190898,-0.0843633796,2.2172048014\C,1.1331988666,-0.07 62349807,3.6067238367\C,-0.0448913351,0.0550703673,4.3389037454\C,-1.2 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MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 2 hours 0 minutes 17.2 seconds. Elapsed time: 0 days 0 hours 7 minutes 33.7 seconds. File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Sun May 18 09:19:30 2025.