Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262040/Gau-1013397.inp" -scrdir="/scratch/webmo-1704971/262040/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1013400. 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; --------------------------------------------------------------- C9H10O3Br(+1) bromination 4′-methoxyphenylacetic acid arenium --------------------------------------------------------------- Symbolic Z-matrix: Charge = 1 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 Br 6 B8 7 A7 2 D6 0 H 6 B9 7 A8 2 D7 0 O 5 B10 4 A9 3 D8 0 C 11 B11 5 A10 4 D9 0 H 12 B12 11 A11 5 D10 0 H 12 B13 11 A12 5 D11 0 H 12 B14 11 A13 5 D12 0 H 4 B15 5 A14 6 D13 0 H 3 B16 4 A15 5 D14 0 C 1 B17 2 A16 3 D15 0 O 18 B18 1 A17 2 D16 0 O 18 B19 1 A18 2 D17 0 H 20 B20 18 A19 1 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.50676 B2 1.39103 B3 1.3892 B4 1.39674 B5 1.39964 B6 1.39487 B7 1.08284 B8 1.63447 B9 1.3254 B10 1.35518 B11 1.42167 B12 1.08752 B13 1.09371 B14 1.09384 B15 1.08077 B16 1.08326 B17 1.5181 B18 1.20182 B19 1.35722 B20 0.97035 B21 1.09104 B22 1.09625 A1 121.68468 A2 121.19513 A3 120.70747 A4 117.99986 A5 118.12584 A6 120.14868 A7 104.5237 A8 95.68868 A9 124.47768 A10 118.61182 A11 105.60553 A12 111.30169 A13 111.32866 A14 120.07428 A15 118.88651 A16 114.70686 A17 126.73448 A18 110.73828 A19 106.82136 A20 111.227 A21 110.89594 D1 -179.95827 D2 -0.03797 D3 -0.06891 D4 0.07217 D5 179.93417 D6 108.02908 D7 -120.06092 D8 -179.91606 D9 -0.81824 D10 -179.55176 D11 -60.87848 D12 61.79908 D13 -179.94137 D14 -179.36713 D15 70.77143 D16 -18.70892 D17 162.9417 D18 177.6954 D19 -166.25088 D20 -48.98108 Add virtual bond connecting atoms H10 and C6 Dist= 2.50D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5068 estimate D2E/DX2 ! ! R2 R(1,18) 1.5181 estimate D2E/DX2 ! ! R3 R(1,22) 1.091 estimate D2E/DX2 ! ! R4 R(1,23) 1.0962 estimate D2E/DX2 ! ! R5 R(2,3) 1.391 estimate D2E/DX2 ! ! R6 R(2,7) 1.3949 estimate D2E/DX2 ! ! R7 R(3,4) 1.3892 estimate D2E/DX2 ! ! R8 R(3,17) 1.0833 estimate D2E/DX2 ! ! R9 R(4,5) 1.3967 estimate D2E/DX2 ! ! R10 R(4,16) 1.0808 estimate D2E/DX2 ! ! R11 R(5,6) 1.3996 estimate D2E/DX2 ! ! R12 R(5,11) 1.3552 estimate D2E/DX2 ! ! R13 R(6,7) 1.3843 estimate D2E/DX2 ! ! R14 R(6,9) 1.6345 estimate D2E/DX2 ! ! R15 R(6,10) 1.3254 estimate D2E/DX2 ! ! R16 R(7,8) 1.0828 estimate D2E/DX2 ! ! R17 R(11,12) 1.4217 estimate D2E/DX2 ! ! R18 R(12,13) 1.0875 estimate D2E/DX2 ! ! R19 R(12,14) 1.0937 estimate D2E/DX2 ! ! R20 R(12,15) 1.0938 estimate D2E/DX2 ! ! R21 R(18,19) 1.2018 estimate D2E/DX2 ! ! R22 R(18,20) 1.3572 estimate D2E/DX2 ! ! R23 R(20,21) 0.9703 estimate D2E/DX2 ! ! A1 A(2,1,18) 114.7069 estimate D2E/DX2 ! ! A2 A(2,1,22) 111.227 estimate D2E/DX2 ! ! A3 A(2,1,23) 110.8959 estimate D2E/DX2 ! ! A4 A(18,1,22) 108.0352 estimate D2E/DX2 ! ! A5 A(18,1,23) 105.789 estimate D2E/DX2 ! ! A6 A(22,1,23) 105.6563 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6847 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.1895 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.1258 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.1951 estimate D2E/DX2 ! ! A11 A(2,3,17) 119.915 estimate D2E/DX2 ! ! A12 A(4,3,17) 118.8865 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.7075 estimate D2E/DX2 ! ! A14 A(3,4,16) 119.2181 estimate D2E/DX2 ! ! A15 A(5,4,16) 120.0743 estimate D2E/DX2 ! ! A16 A(4,5,6) 117.9999 estimate D2E/DX2 ! ! A17 A(4,5,11) 124.4777 estimate D2E/DX2 ! ! A18 A(6,5,11) 117.5223 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.9873 estimate D2E/DX2 ! ! A20 A(5,6,9) 97.4266 estimate D2E/DX2 ! ! A21 A(5,6,10) 112.0156 estimate D2E/DX2 ! ! A22 A(7,6,9) 104.5237 estimate D2E/DX2 ! ! A23 A(7,6,10) 95.6887 estimate D2E/DX2 ! ! A24 A(9,6,10) 128.2121 estimate D2E/DX2 ! ! A25 A(2,7,6) 120.9843 estimate D2E/DX2 ! ! A26 A(2,7,8) 120.1487 estimate D2E/DX2 ! ! A27 A(6,7,8) 118.867 estimate D2E/DX2 ! ! A28 A(5,11,12) 118.6118 estimate D2E/DX2 ! ! A29 A(11,12,13) 105.6055 estimate D2E/DX2 ! ! A30 A(11,12,14) 111.3017 estimate D2E/DX2 ! ! A31 A(11,12,15) 111.3287 estimate D2E/DX2 ! ! A32 A(13,12,14) 109.4405 estimate D2E/DX2 ! ! A33 A(13,12,15) 109.4084 estimate D2E/DX2 ! ! A34 A(14,12,15) 109.6602 estimate D2E/DX2 ! ! A35 A(1,18,19) 126.7345 estimate D2E/DX2 ! ! A36 A(1,18,20) 110.7383 estimate D2E/DX2 ! ! A37 A(19,18,20) 122.5061 estimate D2E/DX2 ! ! A38 A(18,20,21) 106.8214 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 70.7714 estimate D2E/DX2 ! ! D2 D(18,1,2,7) -109.2596 estimate D2E/DX2 ! ! D3 D(22,1,2,3) -166.2509 estimate D2E/DX2 ! ! D4 D(22,1,2,7) 13.7181 estimate D2E/DX2 ! ! D5 D(23,1,2,3) -48.9811 estimate D2E/DX2 ! ! D6 D(23,1,2,7) 130.9879 estimate D2E/DX2 ! ! D7 D(2,1,18,19) -18.7089 estimate D2E/DX2 ! ! D8 D(2,1,18,20) 162.9417 estimate D2E/DX2 ! ! D9 D(22,1,18,19) -143.3858 estimate D2E/DX2 ! ! D10 D(22,1,18,20) 38.2648 estimate D2E/DX2 ! ! D11 D(23,1,18,19) 103.8457 estimate D2E/DX2 ! ! D12 D(23,1,18,20) -74.5036 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -179.9583 estimate D2E/DX2 ! ! D14 D(1,2,3,17) -0.6359 estimate D2E/DX2 ! ! D15 D(7,2,3,4) 0.0722 estimate D2E/DX2 ! ! D16 D(7,2,3,17) 179.3945 estimate D2E/DX2 ! ! D17 D(1,2,7,6) -179.9686 estimate D2E/DX2 ! ! D18 D(1,2,7,8) -0.0359 estimate D2E/DX2 ! ! D19 D(3,2,7,6) 0.0014 estimate D2E/DX2 ! ! D20 D(3,2,7,8) 179.9342 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -0.038 estimate D2E/DX2 ! ! D22 D(2,3,4,16) 179.8356 estimate D2E/DX2 ! ! D23 D(17,3,4,5) -179.3671 estimate D2E/DX2 ! ! D24 D(17,3,4,16) 0.5064 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -0.0689 estimate D2E/DX2 ! ! D26 D(3,4,5,11) -179.9161 estimate D2E/DX2 ! ! D27 D(16,4,5,6) -179.9414 estimate D2E/DX2 ! ! D28 D(16,4,5,11) 0.2115 estimate D2E/DX2 ! ! D29 D(4,5,6,7) 0.1423 estimate D2E/DX2 ! ! D30 D(4,5,6,9) -111.7762 estimate D2E/DX2 ! ! D31 D(4,5,6,10) 111.7069 estimate D2E/DX2 ! ! D32 D(11,5,6,7) -179.9998 estimate D2E/DX2 ! ! D33 D(11,5,6,9) 68.0817 estimate D2E/DX2 ! ! D34 D(11,5,6,10) -68.4352 estimate D2E/DX2 ! ! D35 D(4,5,11,12) -0.8182 estimate D2E/DX2 ! ! D36 D(6,5,11,12) 179.3339 estimate D2E/DX2 ! ! D37 D(5,6,7,2) -0.1104 estimate D2E/DX2 ! ! D38 D(5,6,7,8) 179.956 estimate D2E/DX2 ! ! D39 D(9,6,7,2) 108.0291 estimate D2E/DX2 ! ! D40 D(9,6,7,8) -71.9046 estimate D2E/DX2 ! ! D41 D(10,6,7,2) -120.0609 estimate D2E/DX2 ! ! D42 D(10,6,7,8) 60.0054 estimate D2E/DX2 ! ! D43 D(5,11,12,13) -179.5518 estimate D2E/DX2 ! ! D44 D(5,11,12,14) -60.8785 estimate D2E/DX2 ! ! D45 D(5,11,12,15) 61.7991 estimate D2E/DX2 ! ! D46 D(1,18,20,21) 177.6954 estimate D2E/DX2 ! ! D47 D(19,18,20,21) -0.736 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= 118 maximum allowed number of steps= 138. 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 1.506760 3 6 0 1.183702 0.000000 2.237392 4 6 0 1.171833 -0.000866 3.626537 5 6 0 -0.035114 -0.000967 4.329502 6 6 0 -1.224884 0.001313 3.592326 7 6 0 -1.205683 0.000654 2.208187 8 1 0 -2.146624 0.001750 1.672314 9 35 0 -1.719822 1.506184 3.994675 10 1 0 -1.887599 -1.139930 3.715068 11 8 0 -0.135775 -0.000148 5.680940 12 6 0 1.058149 -0.016930 6.452562 13 1 0 0.735292 -0.021111 7.491040 14 1 0 1.648686 -0.915251 6.251333 15 1 0 1.665959 0.872824 6.264464 16 1 0 2.110545 -0.003545 4.162136 17 1 0 2.136554 -0.010421 1.722213 18 6 0 0.454198 -1.302188 -0.634527 19 8 0 1.086546 -2.177059 -0.106222 20 8 0 0.079383 -1.358159 -1.937769 21 1 0 0.427992 -2.190400 -2.294726 22 1 0 -0.987877 0.241716 -0.395027 23 1 0 0.672157 0.772712 -0.391001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506760 0.000000 3 C 2.531220 1.391034 0.000000 4 C 3.811163 2.422116 1.389195 0.000000 5 C 4.329645 2.822961 2.421247 1.396740 0.000000 6 C 3.795412 2.418663 2.763537 2.396962 1.399638 7 C 2.515902 1.394873 2.389564 2.768447 2.422852 8 H 2.721145 2.152999 3.377927 3.851123 3.393984 9 Br 4.602587 3.378772 3.713097 3.281523 2.285138 10 H 4.320208 3.120752 3.593864 3.265797 2.259749 11 O 5.682562 4.176387 3.687687 2.435243 1.355181 12 C 6.538770 5.057759 4.217073 2.828356 2.388066 13 H 7.527070 6.029321 5.272792 3.889134 3.254113 14 H 6.529549 5.105568 4.143140 2.820114 2.713767 15 H 6.540699 5.115954 4.148698 2.822437 2.720521 16 H 4.666668 3.391966 2.136279 1.080766 2.152179 17 H 2.744264 2.147415 1.083256 2.134766 3.393256 18 C 1.518096 2.546979 3.236633 4.512771 5.155016 19 O 2.435457 2.919226 3.200243 4.321641 5.066473 20 O 2.367666 3.703468 4.527260 5.830710 6.413561 21 H 3.201062 4.408211 5.090093 6.356784 6.992030 22 H 1.091043 2.156646 3.421084 4.571233 4.825747 23 H 1.096249 2.156473 2.786972 4.121736 4.835490 6 7 8 9 10 6 C 0.000000 7 C 1.384272 0.000000 8 H 2.129801 1.082835 0.000000 9 Br 1.634467 2.392175 2.799793 0.000000 10 H 1.325403 2.009136 2.354436 2.666129 0.000000 11 O 2.355518 3.633829 4.484707 2.760748 2.869258 12 C 3.659715 4.810401 5.755144 4.009764 4.175216 13 H 4.363801 5.628178 6.493345 4.537045 4.731731 14 H 4.020921 5.033222 6.017697 4.722573 4.357572 15 H 4.031975 5.045828 6.031782 4.125118 4.814392 16 H 3.383754 3.849065 4.931808 4.120563 4.180478 17 H 3.846651 3.377401 4.283485 4.726078 4.630450 18 C 4.731250 3.540286 3.712956 5.834624 4.942602 19 O 4.875169 3.918320 4.285298 6.185413 4.952114 20 O 5.842194 4.548265 4.453892 6.829018 5.989257 21 H 6.495613 5.267432 5.212636 7.604893 6.525570 22 H 4.001619 2.623409 2.382053 4.626457 4.428467 23 H 4.478919 3.298202 3.577314 5.049128 5.202917 11 12 13 14 15 11 O 0.000000 12 C 1.421666 0.000000 13 H 2.008895 1.087516 0.000000 14 H 2.084961 1.093713 1.780632 0.000000 15 H 2.085383 1.093836 1.780379 1.788206 0.000000 16 H 2.711592 2.520669 3.601838 2.325783 2.320660 17 H 4.564548 4.851722 5.936583 4.644315 4.651196 18 C 6.475222 7.227965 8.230736 6.999399 7.334515 19 O 6.302718 6.905404 7.905054 6.505894 7.086829 20 O 7.741783 8.553042 9.545698 8.349866 8.647030 21 H 8.290131 9.035270 10.028034 8.726466 9.174728 22 H 6.140191 7.151405 8.076413 7.243213 7.196524 23 H 6.174020 6.899774 7.922166 6.922675 6.729998 16 17 18 19 20 16 H 0.000000 17 H 2.440071 0.000000 18 C 5.238123 3.170679 0.000000 19 O 4.898123 3.023245 1.201819 0.000000 20 O 6.570345 4.409514 1.357224 2.244892 0.000000 21 H 7.021708 4.879271 1.883047 2.285481 0.970346 22 H 5.516168 3.782638 2.126166 3.199549 2.465501 23 H 4.837622 2.687644 2.100482 2.992318 2.698978 21 22 23 21 H 0.000000 22 H 3.395398 0.000000 23 H 3.530413 1.742896 0.000000 Stoichiometry C9H10BrO3(1+) Framework group C1[X(C9H10BrO3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.640320 -0.561974 -0.578833 2 6 0 1.239426 -0.079515 -0.304874 3 6 0 0.766835 1.122873 -0.820525 4 6 0 -0.526500 1.558375 -0.560742 5 6 0 -1.390807 0.796052 0.228383 6 6 0 -0.913931 -0.414484 0.744306 7 6 0 0.376525 -0.841657 0.482661 8 1 0 0.710079 -1.783593 0.899831 9 35 0 -1.862282 -1.409325 -0.140230 10 1 0 -0.773813 -0.372312 2.061606 11 8 0 -2.665136 1.146032 0.528579 12 6 0 -3.168612 2.377922 0.028486 13 1 0 -4.189150 2.448292 0.397593 14 1 0 -2.587184 3.225681 0.401919 15 1 0 -3.176026 2.390016 -1.065258 16 1 0 -0.859674 2.499156 -0.975447 17 1 0 1.415589 1.742463 -1.427707 18 6 0 3.731718 0.228390 0.120302 19 8 0 3.634569 1.332751 0.584326 20 8 0 4.896085 -0.468826 0.134395 21 1 0 5.558631 0.099577 0.558096 22 1 0 2.756724 -1.612135 -0.306826 23 1 0 2.870731 -0.506304 -1.649147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1760356 0.3249250 0.2685281 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 465 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 684 primitive gaussians, 465 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1135.6234703085 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 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= 437 RedAO= T EigKep= 1.13D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 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) = -3148.56806523 A.U. after 16 cycles NFock= 16 Conv=0.46D-08 -V/T= 2.0013 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.00077 -62.65741 -56.47684 -56.47328 -56.47276 Alpha occ. eigenvalues -- -19.36019 -19.29370 -19.24711 -10.46408 -10.44085 Alpha occ. eigenvalues -- -10.41879 -10.39242 -10.39158 -10.38004 -10.37245 Alpha occ. eigenvalues -- -10.36635 -10.34210 -8.87908 -6.71154 -6.69755 Alpha occ. eigenvalues -- -6.69615 -2.82303 -2.81814 -2.81713 -2.80592 Alpha occ. eigenvalues -- -2.80589 -1.27395 -1.23833 -1.15220 -1.14200 Alpha occ. eigenvalues -- -1.03225 -0.97325 -0.91954 -0.91561 -0.86731 Alpha occ. eigenvalues -- -0.81509 -0.79769 -0.74499 -0.72266 -0.70659 Alpha occ. eigenvalues -- -0.67381 -0.65137 -0.64619 -0.63947 -0.63171 Alpha occ. eigenvalues -- -0.61945 -0.61638 -0.60797 -0.59807 -0.55896 Alpha occ. eigenvalues -- -0.55173 -0.53904 -0.53773 -0.52867 -0.51910 Alpha occ. eigenvalues -- -0.50662 -0.46030 -0.45426 -0.44804 -0.42356 Alpha occ. eigenvalues -- -0.41228 Alpha virt. eigenvalues -- -0.28544 -0.20094 -0.16400 -0.13428 -0.12059 Alpha virt. eigenvalues -- -0.11528 -0.11031 -0.10692 -0.09415 -0.09050 Alpha virt. eigenvalues -- -0.08104 -0.07664 -0.07347 -0.06784 -0.06178 Alpha virt. eigenvalues -- -0.04912 -0.04644 -0.04334 -0.04064 -0.03326 Alpha virt. eigenvalues -- -0.03065 -0.02526 -0.02245 -0.01388 -0.01007 Alpha virt. eigenvalues -- -0.00378 0.00030 0.00479 0.01279 0.01745 Alpha virt. eigenvalues -- 0.02281 0.02741 0.03372 0.03720 0.03923 Alpha virt. eigenvalues -- 0.04301 0.04858 0.05197 0.05505 0.05794 Alpha virt. eigenvalues -- 0.06735 0.07153 0.07572 0.07683 0.08413 Alpha virt. eigenvalues -- 0.08765 0.09371 0.09930 0.10229 0.10443 Alpha virt. eigenvalues -- 0.11014 0.11518 0.11616 0.12704 0.13544 Alpha virt. eigenvalues -- 0.13904 0.14330 0.14447 0.14965 0.15764 Alpha virt. eigenvalues -- 0.15992 0.16663 0.16918 0.17710 0.19206 Alpha virt. eigenvalues -- 0.19622 0.20291 0.20549 0.21277 0.21671 Alpha virt. eigenvalues -- 0.21991 0.22607 0.23184 0.23615 0.24409 Alpha virt. eigenvalues -- 0.24870 0.26587 0.27261 0.28412 0.29128 Alpha virt. eigenvalues -- 0.29577 0.31440 0.32310 0.33349 0.34377 Alpha virt. eigenvalues -- 0.34943 0.35377 0.36039 0.36782 0.37497 Alpha virt. eigenvalues -- 0.38127 0.38916 0.39681 0.40338 0.41056 Alpha virt. eigenvalues -- 0.41726 0.42768 0.43590 0.43924 0.44273 Alpha virt. eigenvalues -- 0.44888 0.45552 0.46281 0.46896 0.47796 Alpha virt. eigenvalues -- 0.48276 0.49610 0.50018 0.51267 0.51319 Alpha virt. eigenvalues -- 0.52305 0.52437 0.53789 0.54571 0.55474 Alpha virt. eigenvalues -- 0.56502 0.57358 0.58903 0.59589 0.61221 Alpha virt. eigenvalues -- 0.61608 0.61837 0.63483 0.64798 0.65076 Alpha virt. eigenvalues -- 0.66995 0.67759 0.68565 0.69046 0.69846 Alpha virt. eigenvalues -- 0.70147 0.71176 0.72621 0.75056 0.75623 Alpha virt. eigenvalues -- 0.77190 0.77536 0.80571 0.82791 0.85418 Alpha virt. eigenvalues -- 0.86231 0.86804 0.88254 0.89499 0.90791 Alpha virt. eigenvalues -- 0.91607 0.93673 0.95003 0.95870 0.95956 Alpha virt. eigenvalues -- 0.97039 0.98225 0.98806 1.01040 1.01520 Alpha virt. eigenvalues -- 1.02743 1.03443 1.05792 1.06471 1.07167 Alpha virt. eigenvalues -- 1.07955 1.08712 1.09499 1.11981 1.12876 Alpha virt. eigenvalues -- 1.13495 1.15610 1.16127 1.17583 1.18465 Alpha virt. eigenvalues -- 1.20352 1.21306 1.22028 1.23336 1.23778 Alpha virt. eigenvalues -- 1.26591 1.28861 1.29267 1.32165 1.34416 Alpha virt. eigenvalues -- 1.37153 1.38156 1.39742 1.42208 1.43275 Alpha virt. eigenvalues -- 1.45619 1.45760 1.46975 1.47197 1.49153 Alpha virt. eigenvalues -- 1.50945 1.55625 1.56345 1.57298 1.59850 Alpha virt. eigenvalues -- 1.60955 1.61934 1.64198 1.65440 1.68209 Alpha virt. eigenvalues -- 1.68583 1.71740 1.72349 1.73648 1.75446 Alpha virt. eigenvalues -- 1.78778 1.79575 1.80027 1.81723 1.83234 Alpha virt. eigenvalues -- 1.85211 1.87736 1.88800 1.91439 1.92648 Alpha virt. eigenvalues -- 1.96462 1.99412 2.01069 2.01673 2.02350 Alpha virt. eigenvalues -- 2.04149 2.06407 2.07245 2.10424 2.13876 Alpha virt. eigenvalues -- 2.14093 2.17163 2.18128 2.21360 2.23881 Alpha virt. eigenvalues -- 2.24099 2.24760 2.25382 2.28263 2.30848 Alpha virt. eigenvalues -- 2.36296 2.38989 2.39954 2.41180 2.44179 Alpha virt. eigenvalues -- 2.49501 2.50340 2.50633 2.55701 2.56724 Alpha virt. eigenvalues -- 2.59711 2.61800 2.63865 2.66551 2.67395 Alpha virt. eigenvalues -- 2.69162 2.70162 2.70955 2.77151 2.77500 Alpha virt. eigenvalues -- 2.79352 2.81843 2.83362 2.86859 2.89624 Alpha virt. eigenvalues -- 2.90776 2.95684 2.97018 2.97887 3.01139 Alpha virt. eigenvalues -- 3.02549 3.05989 3.06692 3.07873 3.09594 Alpha virt. eigenvalues -- 3.12212 3.14432 3.16446 3.16707 3.19684 Alpha virt. eigenvalues -- 3.21492 3.23959 3.25432 3.26584 3.26980 Alpha virt. eigenvalues -- 3.27863 3.29756 3.31055 3.33908 3.35398 Alpha virt. eigenvalues -- 3.37113 3.38667 3.39183 3.40302 3.41255 Alpha virt. eigenvalues -- 3.43299 3.44457 3.45828 3.49076 3.49258 Alpha virt. eigenvalues -- 3.51955 3.52328 3.53099 3.54559 3.57631 Alpha virt. eigenvalues -- 3.58502 3.59806 3.61507 3.64548 3.66807 Alpha virt. eigenvalues -- 3.71325 3.73719 3.76193 3.77404 3.79424 Alpha virt. eigenvalues -- 3.80507 3.82811 3.89402 3.94877 3.96268 Alpha virt. eigenvalues -- 4.01775 4.02852 4.09672 4.13852 4.21462 Alpha virt. eigenvalues -- 4.26455 4.30275 4.49207 4.58218 4.70049 Alpha virt. eigenvalues -- 4.86395 4.87324 4.94696 5.05759 5.12026 Alpha virt. eigenvalues -- 5.30974 5.34722 5.65178 5.70769 5.99729 Alpha virt. eigenvalues -- 6.09304 6.12345 6.21665 6.31848 6.34197 Alpha virt. eigenvalues -- 6.64202 6.69379 6.72868 6.79976 6.84102 Alpha virt. eigenvalues -- 6.84668 6.88537 6.89141 6.97165 6.97697 Alpha virt. eigenvalues -- 7.01229 7.09812 7.18141 7.23536 7.27961 Alpha virt. eigenvalues -- 7.32031 7.46258 7.52846 7.85294 23.47783 Alpha virt. eigenvalues -- 23.76486 23.81965 23.83263 23.88286 23.91697 Alpha virt. eigenvalues -- 23.93099 23.97512 24.05875 48.05799 49.81249 Alpha virt. eigenvalues -- 49.86551 49.88190 289.66836 289.73181 290.08008 Alpha virt. eigenvalues -- 1020.93552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.405249 -1.900030 0.005820 -0.111432 0.034745 -0.345409 2 C -1.900030 8.825707 -0.869846 0.795910 -1.493770 1.743498 3 C 0.005820 -0.869846 8.918848 -1.959468 0.698745 -0.804847 4 C -0.111432 0.795910 -1.959468 9.373032 -1.645077 1.376482 5 C 0.034745 -1.493770 0.698745 -1.645077 9.126663 -3.801565 6 C -0.345409 1.743498 -0.804847 1.376482 -3.801565 13.471218 7 C 0.560464 -2.004263 -0.117126 -2.217909 2.364335 -4.997580 8 H -0.001653 0.000534 0.005200 0.010031 -0.014127 -0.003517 9 Br -0.042408 0.066376 0.062973 -0.023267 -0.006855 0.066363 10 H 0.004957 -0.023879 -0.001730 0.014725 -0.026112 0.303648 11 O -0.005583 -0.050416 0.056573 0.050176 0.589217 -0.593411 12 C -0.006212 -0.040998 0.005572 -0.176200 -0.004635 -0.096933 13 H -0.000010 -0.000941 0.001502 -0.006996 0.024617 -0.012329 14 H -0.000009 0.003027 0.006902 0.007267 -0.033063 0.016594 15 H 0.000087 -0.000368 0.012791 0.010117 -0.043255 0.020713 16 H 0.003645 0.042460 -0.024549 0.486378 -0.139948 0.015800 17 H -0.020547 -0.005944 0.361744 -0.035525 0.018294 -0.018683 18 C 0.019102 0.113528 0.152397 0.056400 -0.050313 0.077714 19 O -0.025385 0.084509 0.003275 -0.063612 0.000804 0.008015 20 O -0.002380 0.011464 -0.022581 -0.011326 0.001769 -0.007730 21 H -0.014429 -0.010424 0.008852 0.000681 -0.000169 0.000939 22 H 0.501178 -0.188559 0.038986 -0.000087 -0.004749 0.033080 23 H 0.357304 0.084388 -0.082144 0.001026 0.000614 -0.007336 7 8 9 10 11 12 1 C 0.560464 -0.001653 -0.042408 0.004957 -0.005583 -0.006212 2 C -2.004263 0.000534 0.066376 -0.023879 -0.050416 -0.040998 3 C -0.117126 0.005200 0.062973 -0.001730 0.056573 0.005572 4 C -2.217909 0.010031 -0.023267 0.014725 0.050176 -0.176200 5 C 2.364335 -0.014127 -0.006855 -0.026112 0.589217 -0.004635 6 C -4.997580 -0.003517 0.066363 0.303648 -0.593411 -0.096933 7 C 12.571358 0.351890 -0.105986 -0.001516 0.029437 0.106361 8 H 0.351890 0.479623 0.005988 -0.011267 -0.000587 -0.000441 9 Br -0.105986 0.005988 34.772729 -0.043245 -0.050510 0.000634 10 H -0.001516 -0.011267 -0.043245 0.589063 0.002870 0.000795 11 O 0.029437 -0.000587 -0.050510 0.002870 8.157650 0.210417 12 C 0.106361 -0.000441 0.000634 0.000795 0.210417 4.933094 13 H 0.002321 -0.000000 -0.000843 -0.000006 -0.040294 0.409779 14 H -0.006038 0.000000 -0.001360 0.000118 -0.025853 0.408479 15 H -0.005125 -0.000001 0.002022 -0.000026 -0.024225 0.402196 16 H -0.022527 0.000078 -0.003510 -0.000474 -0.005628 -0.004459 17 H 0.046905 -0.000224 -0.000698 0.000062 -0.000251 0.001212 18 C -0.288621 0.002368 -0.000636 -0.001169 -0.000790 -0.001608 19 O 0.020338 -0.000141 -0.000499 0.000199 0.000009 -0.000110 20 O 0.010188 -0.000097 0.000075 0.000002 0.000001 0.000004 21 H -0.001443 0.000011 0.000007 0.000000 -0.000000 -0.000001 22 H -0.033877 0.005505 0.001005 -0.000104 -0.000010 -0.000058 23 H 0.034655 -0.000015 0.000603 -0.000001 -0.000006 0.000016 13 14 15 16 17 18 1 C -0.000010 -0.000009 0.000087 0.003645 -0.020547 0.019102 2 C -0.000941 0.003027 -0.000368 0.042460 -0.005944 0.113528 3 C 0.001502 0.006902 0.012791 -0.024549 0.361744 0.152397 4 C -0.006996 0.007267 0.010117 0.486378 -0.035525 0.056400 5 C 0.024617 -0.033063 -0.043255 -0.139948 0.018294 -0.050313 6 C -0.012329 0.016594 0.020713 0.015800 -0.018683 0.077714 7 C 0.002321 -0.006038 -0.005125 -0.022527 0.046905 -0.288621 8 H -0.000000 0.000000 -0.000001 0.000078 -0.000224 0.002368 9 Br -0.000843 -0.001360 0.002022 -0.003510 -0.000698 -0.000636 10 H -0.000006 0.000118 -0.000026 -0.000474 0.000062 -0.001169 11 O -0.040294 -0.025853 -0.024225 -0.005628 -0.000251 -0.000790 12 C 0.409779 0.408479 0.402196 -0.004459 0.001212 -0.001608 13 H 0.477357 -0.019049 -0.019437 0.000211 -0.000001 0.000000 14 H -0.019049 0.509955 -0.038555 -0.000493 0.000067 0.000034 15 H -0.019437 -0.038555 0.512857 -0.001080 0.000001 -0.000010 16 H 0.000211 -0.000493 -0.001080 0.518475 -0.004792 0.000556 17 H -0.000001 0.000067 0.000001 -0.004792 0.497425 0.003001 18 C 0.000000 0.000034 -0.000010 0.000556 0.003001 4.898542 19 O 0.000000 0.000002 -0.000002 -0.000036 -0.003697 0.377099 20 O 0.000000 -0.000000 0.000000 -0.000002 -0.000245 0.289076 21 H 0.000000 0.000000 -0.000000 0.000000 0.000003 0.000571 22 H 0.000000 -0.000000 0.000000 0.000015 0.000109 -0.003806 23 H -0.000000 -0.000000 0.000000 -0.000012 0.000814 -0.045190 19 20 21 22 23 1 C -0.025385 -0.002380 -0.014429 0.501178 0.357304 2 C 0.084509 0.011464 -0.010424 -0.188559 0.084388 3 C 0.003275 -0.022581 0.008852 0.038986 -0.082144 4 C -0.063612 -0.011326 0.000681 -0.000087 0.001026 5 C 0.000804 0.001769 -0.000169 -0.004749 0.000614 6 C 0.008015 -0.007730 0.000939 0.033080 -0.007336 7 C 0.020338 0.010188 -0.001443 -0.033877 0.034655 8 H -0.000141 -0.000097 0.000011 0.005505 -0.000015 9 Br -0.000499 0.000075 0.000007 0.001005 0.000603 10 H 0.000199 0.000002 0.000000 -0.000104 -0.000001 11 O 0.000009 0.000001 -0.000000 -0.000010 -0.000006 12 C -0.000110 0.000004 -0.000001 -0.000058 0.000016 13 H 0.000000 0.000000 0.000000 0.000000 -0.000000 14 H 0.000002 -0.000000 0.000000 -0.000000 -0.000000 15 H -0.000002 0.000000 -0.000000 0.000000 0.000000 16 H -0.000036 -0.000002 0.000000 0.000015 -0.000012 17 H -0.003697 -0.000245 0.000003 0.000109 0.000814 18 C 0.377099 0.289076 0.000571 -0.003806 -0.045190 19 O 8.092085 -0.084755 0.025514 0.002326 -0.008509 20 O -0.084755 7.917366 0.270090 -0.002407 -0.000507 21 H 0.025514 0.270090 0.404654 0.000354 -0.000204 22 H 0.002326 -0.002407 0.000354 0.508859 -0.020619 23 H -0.008509 -0.000507 -0.000204 -0.020619 0.491456 Mulliken charges: 1 1 C -0.417063 2 C 0.818035 3 C -0.457890 4 C 0.068672 5 C 0.403833 6 C -0.444723 7 C -0.296241 8 H 0.170842 9 Br 0.301044 10 H 0.193090 11 O -0.298788 12 C -0.146905 13 H 0.184119 14 H 0.171976 15 H 0.171299 16 H 0.139894 17 H 0.160969 18 C 0.401754 19 O -0.427430 20 O -0.368006 21 H 0.314992 22 H 0.162859 23 H 0.193667 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060537 2 C 0.818035 3 C -0.296921 4 C 0.208566 5 C 0.403833 6 C -0.251633 7 C -0.125398 9 Br 0.301044 11 O -0.298788 12 C 0.380490 18 C 0.401754 19 O -0.427430 20 O -0.053014 Electronic spatial extent (au): = 3762.2940 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5438 Y= 1.8193 Z= -0.7634 Tot= 2.5052 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8585 YY= -71.6119 ZZ= -79.4850 XY= -12.4088 XZ= -1.0150 YZ= -5.7794 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.1267 YY= -3.6268 ZZ= -11.4999 XY= -12.4088 XZ= -1.0150 YZ= -5.7794 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.7741 YYY= -14.9308 ZZZ= 1.1451 XYY= -60.2562 XXY= 20.0373 XXZ= 2.0733 XZZ= -10.4919 YZZ= -12.4136 YYZ= -8.4678 XYZ= -8.1160 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2362.3010 YYYY= -792.3718 ZZZZ= -210.2241 XXXY= 2.7215 XXXZ= 120.7589 YYYX= -22.3819 YYYZ= -6.6091 ZZZX= 3.2573 ZZZY= -0.0676 XXYY= -633.9176 XXZZ= -559.0700 YYZZ= -174.8183 XXYZ= -8.2572 YYXZ= -2.9232 ZZXY= 23.7031 N-N= 1.135623470308D+03 E-N=-9.746786024927D+03 KE= 3.144503726778D+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 -0.000477977 0.003003483 -0.002867610 2 6 -0.040035669 -0.002410720 -0.013871765 3 6 0.005718964 -0.005417218 0.018913597 4 6 0.010629844 -0.001013580 0.007467053 5 6 0.079445851 -0.037456692 0.042723999 6 6 -0.014497583 -0.231536371 -0.008432498 7 6 0.053368093 -0.012299120 -0.091229052 8 1 -0.001341109 0.001940367 0.002600834 9 35 -0.119013744 0.229221816 0.062794810 10 1 0.023630839 0.058785969 0.014551351 11 8 -0.008182340 -0.007965360 -0.046583777 12 6 0.015590064 0.001109535 0.011683422 13 1 -0.000598092 0.000056993 -0.001317273 14 1 -0.002670368 0.000643752 -0.000075526 15 1 -0.002495186 -0.000375417 0.000022117 16 1 -0.000042193 0.002178791 -0.000913624 17 1 0.000340660 0.000551711 -0.000012145 18 6 -0.000545534 -0.006769819 -0.014274425 19 8 0.000130447 0.003647497 0.007850711 20 8 0.000970298 0.004162051 0.011553507 21 1 0.000223633 -0.000936857 -0.001888855 22 1 0.000301708 0.000401532 0.000616700 23 1 -0.000450606 0.000477657 0.000688445 ------------------------------------------------------------------- Cartesian Forces: Max 0.231536371 RMS 0.047431857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.262542362 RMS 0.030147892 Search for a local minimum. Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00527 0.00677 0.00930 0.01405 0.01573 Eigenvalues --- 0.02118 0.02150 0.02179 0.02197 0.02219 Eigenvalues --- 0.02226 0.02251 0.02258 0.02285 0.04588 Eigenvalues --- 0.06301 0.06311 0.08345 0.10054 0.10343 Eigenvalues --- 0.10687 0.11556 0.13488 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17383 0.17502 0.21972 0.22250 0.23263 Eigenvalues --- 0.24238 0.24994 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.30551 0.31678 0.34100 0.34373 Eigenvalues --- 0.34387 0.34692 0.35101 0.35604 0.35654 Eigenvalues --- 0.35902 0.41074 0.42210 0.42491 0.42832 Eigenvalues --- 0.46261 0.46353 0.47119 0.48007 0.53306 Eigenvalues --- 0.53513 0.53934 1.03914 RFO step: Lambda=-1.79664835D-01 EMin= 5.26574572D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.04474901 RMS(Int)= 0.00318136 Iteration 2 RMS(Cart)= 0.00331168 RMS(Int)= 0.00022177 Iteration 3 RMS(Cart)= 0.00001169 RMS(Int)= 0.00022161 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84736 -0.00168 0.00000 -0.00180 -0.00180 2.84557 R2 2.86879 -0.00121 0.00000 -0.00133 -0.00133 2.86746 R3 2.06177 -0.00041 0.00000 -0.00041 -0.00041 2.06136 R4 2.07161 -0.00019 0.00000 -0.00019 -0.00019 2.07142 R5 2.62867 0.02254 0.00000 0.01689 0.01679 2.64546 R6 2.63593 -0.02357 0.00000 -0.01957 -0.01957 2.61635 R7 2.62520 -0.00150 0.00000 -0.00256 -0.00266 2.62253 R8 2.04706 0.00030 0.00000 0.00030 0.00030 2.04736 R9 2.63946 -0.00319 0.00000 -0.00251 -0.00251 2.63694 R10 2.04235 -0.00049 0.00000 -0.00049 -0.00049 2.04186 R11 2.64493 0.07741 0.00000 0.06622 0.06631 2.71125 R12 2.56092 -0.03630 0.00000 -0.02684 -0.02684 2.53408 R13 2.61590 0.08372 0.00000 0.06847 0.06857 2.68446 R14 3.08870 0.26254 0.00000 0.23643 0.23643 3.32512 R15 2.50465 -0.06108 0.00000 -0.09188 -0.09188 2.41277 R16 2.04626 -0.00012 0.00000 -0.00012 -0.00012 2.04614 R17 2.68656 0.01383 0.00000 0.01222 0.01222 2.69878 R18 2.05511 -0.00108 0.00000 -0.00108 -0.00108 2.05402 R19 2.06682 -0.00196 0.00000 -0.00199 -0.00199 2.06483 R20 2.06705 -0.00170 0.00000 -0.00172 -0.00172 2.06533 R21 2.27111 0.00086 0.00000 0.00038 0.00038 2.27149 R22 2.56478 -0.00974 0.00000 -0.00725 -0.00725 2.55753 R23 1.83369 0.00158 0.00000 0.00118 0.00118 1.83487 A1 2.00201 -0.01125 0.00000 -0.01523 -0.01522 1.98679 A2 1.94128 0.00292 0.00000 0.00387 0.00389 1.94516 A3 1.93550 0.00216 0.00000 0.00213 0.00212 1.93762 A4 1.88557 0.00481 0.00000 0.00696 0.00697 1.89254 A5 1.84637 0.00338 0.00000 0.00405 0.00403 1.85039 A6 1.84405 -0.00123 0.00000 -0.00063 -0.00065 1.84340 A7 2.12380 -0.00476 0.00000 -0.00404 -0.00396 2.11984 A8 2.09770 0.00325 0.00000 0.00588 0.00596 2.10366 A9 2.06168 0.00152 0.00000 -0.00183 -0.00201 2.05967 A10 2.11525 0.01590 0.00000 0.01527 0.01499 2.13025 A11 2.09291 -0.00781 0.00000 -0.00742 -0.00728 2.08563 A12 2.07496 -0.00812 0.00000 -0.00790 -0.00777 2.06719 A13 2.10674 -0.00135 0.00000 -0.00496 -0.00513 2.10161 A14 2.08075 -0.00012 0.00000 0.00123 0.00132 2.08207 A15 2.09569 0.00147 0.00000 0.00372 0.00381 2.09950 A16 2.05949 0.01494 0.00000 0.01996 0.01998 2.07946 A17 2.17255 -0.00165 0.00000 -0.00278 -0.00279 2.16976 A18 2.05115 -0.01329 0.00000 -0.01718 -0.01719 2.03396 A19 2.11163 -0.04521 0.00000 -0.04808 -0.04780 2.06383 A20 1.70041 0.04692 0.00000 0.07323 0.07366 1.77407 A21 1.95504 -0.01031 0.00000 -0.02510 -0.02485 1.93019 A22 1.82428 0.00153 0.00000 0.00781 0.00887 1.83316 A23 1.67008 0.02413 0.00000 0.03038 0.02961 1.69969 A24 2.23772 -0.03132 0.00000 -0.05511 -0.05501 2.18271 A25 2.11157 0.01418 0.00000 0.01960 0.01963 2.13121 A26 2.09699 -0.00409 0.00000 -0.00511 -0.00512 2.09187 A27 2.07462 -0.01009 0.00000 -0.01449 -0.01451 2.06011 A28 2.07017 0.00898 0.00000 0.01111 0.01111 2.08128 A29 1.84316 -0.00116 0.00000 -0.00193 -0.00193 1.84123 A30 1.94258 -0.00168 0.00000 -0.00256 -0.00257 1.94002 A31 1.94305 -0.00148 0.00000 -0.00225 -0.00225 1.94080 A32 1.91010 0.00089 0.00000 0.00127 0.00127 1.91136 A33 1.90954 0.00076 0.00000 0.00107 0.00107 1.91060 A34 1.91393 0.00259 0.00000 0.00426 0.00426 1.91819 A35 2.21193 -0.00942 0.00000 -0.01166 -0.01166 2.20027 A36 1.93275 -0.00068 0.00000 -0.00085 -0.00085 1.93190 A37 2.13813 0.01011 0.00000 0.01251 0.01251 2.15065 A38 1.86438 0.00256 0.00000 0.00400 0.00400 1.86838 D1 1.23519 -0.00280 0.00000 -0.00635 -0.00642 1.22878 D2 -1.90694 -0.00010 0.00000 -0.00108 -0.00100 -1.90794 D3 -2.90163 -0.00260 0.00000 -0.00552 -0.00560 -2.90723 D4 0.23943 0.00010 0.00000 -0.00026 -0.00018 0.23924 D5 -0.85488 -0.00092 0.00000 -0.00252 -0.00260 -0.85748 D6 2.28617 0.00177 0.00000 0.00274 0.00282 2.28899 D7 -0.32653 0.00070 0.00000 0.00174 0.00174 -0.32480 D8 2.84387 0.00045 0.00000 0.00118 0.00118 2.84505 D9 -2.50255 0.00113 0.00000 0.00208 0.00209 -2.50046 D10 0.66785 0.00089 0.00000 0.00152 0.00154 0.66938 D11 1.81245 -0.00119 0.00000 -0.00220 -0.00220 1.81025 D12 -1.30033 -0.00143 0.00000 -0.00276 -0.00276 -1.30310 D13 -3.14086 0.00407 0.00000 0.00795 0.00818 -3.13268 D14 -0.01110 0.00153 0.00000 0.00339 0.00344 -0.00766 D15 0.00126 0.00142 0.00000 0.00278 0.00289 0.00415 D16 3.13103 -0.00111 0.00000 -0.00178 -0.00186 3.12917 D17 -3.14105 0.00420 0.00000 0.00808 0.00832 -3.13272 D18 -0.00063 0.00412 0.00000 0.00693 0.00721 0.00658 D19 0.00002 0.00680 0.00000 0.01316 0.01356 0.01358 D20 3.14044 0.00672 0.00000 0.01201 0.01245 -3.13029 D21 -0.00066 -0.00304 0.00000 -0.00499 -0.00522 -0.00589 D22 3.13872 -0.00262 0.00000 -0.00516 -0.00534 3.13339 D23 -3.13055 -0.00053 0.00000 -0.00048 -0.00052 -3.13107 D24 0.00884 -0.00012 0.00000 -0.00065 -0.00064 0.00820 D25 -0.00120 -0.00341 0.00000 -0.00840 -0.00851 -0.00971 D26 -3.14013 -0.00232 0.00000 -0.00792 -0.00786 3.13520 D27 -3.14057 -0.00383 0.00000 -0.00822 -0.00839 3.13422 D28 0.00369 -0.00274 0.00000 -0.00775 -0.00774 -0.00405 D29 0.00248 0.01152 0.00000 0.02421 0.02370 0.02619 D30 -1.95086 -0.00592 0.00000 -0.01825 -0.01770 -1.96856 D31 1.94965 0.00531 0.00000 0.01257 0.01318 1.96283 D32 -3.14159 0.01052 0.00000 0.02378 0.02311 -3.11847 D33 1.18825 -0.00692 0.00000 -0.01867 -0.01829 1.16996 D34 -1.19442 0.00431 0.00000 0.01214 0.01259 -1.18183 D35 -0.01428 0.00128 0.00000 0.00453 0.00445 -0.00983 D36 3.12997 0.00233 0.00000 0.00495 0.00504 3.13501 D37 -0.00193 -0.01345 0.00000 -0.02707 -0.02674 -0.02866 D38 3.14082 -0.01337 0.00000 -0.02594 -0.02565 3.11517 D39 1.88546 0.02543 0.00000 0.04803 0.04818 1.93364 D40 -1.25497 0.02551 0.00000 0.04916 0.04927 -1.20571 D41 -2.09546 0.00222 0.00000 0.00378 0.00417 -2.09129 D42 1.04729 0.00230 0.00000 0.00491 0.00526 1.05255 D43 -3.13377 0.00002 0.00000 0.00007 0.00007 -3.13370 D44 -1.06253 -0.00050 0.00000 -0.00092 -0.00092 -1.06345 D45 1.07860 0.00058 0.00000 0.00113 0.00113 1.07973 D46 3.10137 -0.00029 0.00000 -0.00054 -0.00054 3.10083 D47 -0.01285 -0.00015 0.00000 -0.00061 -0.00062 -0.01346 Item Value Threshold Converged? Maximum Force 0.262542 0.000450 NO RMS Force 0.030148 0.000300 NO Maximum Displacement 0.327074 0.001800 NO RMS Displacement 0.047131 0.001200 NO Predicted change in Energy=-7.902700D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002027 0.004325 -0.013171 2 6 0 -0.013611 0.006771 1.492592 3 6 0 1.174895 0.006150 2.232336 4 6 0 1.178668 -0.002102 3.620092 5 6 0 -0.022798 -0.003070 4.329772 6 6 0 -1.261640 0.016746 3.606359 7 6 0 -1.211537 0.003899 2.186744 8 1 0 -2.148693 -0.006321 1.644500 9 35 0 -1.892902 1.604579 4.026380 10 1 0 -1.888136 -1.085321 3.758447 11 8 0 -0.110506 -0.017857 5.667796 12 6 0 1.087091 -0.046134 6.445310 13 1 0 0.760093 -0.061773 7.481782 14 1 0 1.673338 -0.943665 6.233977 15 1 0 1.694344 0.845159 6.268325 16 1 0 2.122424 -0.009964 4.146171 17 1 0 2.126055 -0.003365 1.713693 18 6 0 0.466198 -1.304962 -0.620635 19 8 0 1.094597 -2.161389 -0.058053 20 8 0 0.110141 -1.381703 -1.924091 21 1 0 0.466018 -2.217196 -2.267724 22 1 0 -0.986087 0.240943 -0.420035 23 1 0 0.671695 0.776430 -0.402394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505809 0.000000 3 C 2.535241 1.399917 0.000000 4 C 3.820298 2.438824 1.387786 0.000000 5 C 4.342999 2.837212 2.415324 1.395410 0.000000 6 C 3.832464 2.454728 2.797277 2.440420 1.434729 7 C 2.510486 1.384515 2.386868 2.787042 2.450656 8 H 2.712225 2.140520 3.375196 3.869666 3.424927 9 Br 4.738585 3.536213 3.896787 3.490134 2.484727 10 H 4.355438 3.136974 3.592002 3.255425 2.230956 11 O 5.682046 4.176401 3.668136 2.419776 1.340978 12 C 6.549863 5.073831 4.214214 2.827045 2.389396 13 H 7.533891 6.039347 5.266247 3.884767 3.248312 14 H 6.537002 5.121510 4.142913 2.821992 2.718013 15 H 6.560630 5.140781 4.154874 2.827881 2.725080 16 H 4.670505 3.406524 2.135611 1.080507 2.153076 17 H 2.740593 2.151083 1.083414 2.128825 3.385474 18 C 1.517393 2.533099 3.218806 4.493197 5.142039 19 O 2.427944 2.886787 3.154450 4.265951 5.015966 20 O 2.363318 3.690108 4.509514 5.812315 6.405396 21 H 3.199568 4.395003 5.069153 6.330947 6.976263 22 H 1.090826 2.158399 3.429292 4.589974 4.852642 23 H 1.096149 2.157079 2.790760 4.128380 4.845960 6 7 8 9 10 6 C 0.000000 7 C 1.420557 0.000000 8 H 2.153204 1.082772 0.000000 9 Br 1.759580 2.531934 2.886828 0.000000 10 H 1.276785 2.028408 2.387656 2.703215 0.000000 11 O 2.361319 3.651091 4.510128 2.916073 2.818698 12 C 3.685124 4.839585 5.789617 4.178090 4.141391 13 H 4.371781 5.650580 6.522114 4.664216 4.682305 14 H 4.054733 5.059691 6.045646 4.907658 4.339633 15 H 4.063271 5.080469 6.072373 4.297833 4.781255 16 H 3.426952 3.867149 4.949830 4.329427 4.170289 17 H 3.880601 3.370956 4.275309 4.907750 4.633074 18 C 4.753927 3.522682 3.695262 5.968712 4.976695 19 O 4.870733 3.878897 4.249933 6.307951 4.961884 20 O 5.867139 4.534941 4.441717 6.952565 6.030936 21 H 6.517680 5.252594 5.199056 7.732154 6.567947 22 H 4.042035 2.627226 2.382246 4.738398 4.475755 23 H 4.514975 3.293478 3.571703 5.184305 5.227949 11 12 13 14 15 11 O 0.000000 12 C 1.428134 0.000000 13 H 2.012564 1.086943 0.000000 14 H 2.088009 1.092661 1.780103 0.000000 15 H 2.088760 1.092924 1.779839 1.789277 0.000000 16 H 2.702108 2.521759 3.603461 2.330754 2.327666 17 H 4.542835 4.844531 5.927909 4.639190 4.653068 18 C 6.444656 7.204009 8.202503 6.969465 7.320460 19 O 6.231561 6.838721 7.833862 6.434862 7.030085 20 O 7.716574 8.531416 9.520246 8.318025 8.636220 21 H 8.254814 9.000901 9.989254 8.680923 9.151554 22 H 6.155917 7.177287 8.098116 7.263038 7.230764 23 H 6.171705 6.909430 7.929099 6.928451 6.749002 16 17 18 19 20 16 H 0.000000 17 H 2.432489 0.000000 18 C 5.209851 3.146168 0.000000 19 O 4.833276 2.976585 1.202019 0.000000 20 O 6.540568 4.381461 1.353389 2.249257 0.000000 21 H 6.982378 4.848552 1.882836 2.298014 0.970969 22 H 5.529560 3.781258 2.130539 3.198667 2.469186 23 H 4.838643 2.683480 2.102868 2.988008 2.699712 21 22 23 21 H 0.000000 22 H 3.400738 0.000000 23 H 3.533208 1.742211 0.000000 Stoichiometry C9H10BrO3(1+) Framework group C1[X(C9H10BrO3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.659899 -0.607283 -0.582820 2 6 0 1.271818 -0.092440 -0.307817 3 6 0 0.830737 1.131385 -0.824991 4 6 0 -0.442113 1.622528 -0.570864 5 6 0 -1.336213 0.894657 0.215238 6 6 0 -0.926749 -0.373328 0.747217 7 6 0 0.393352 -0.821963 0.475111 8 1 0 0.707000 -1.767638 0.899045 9 35 0 -1.975200 -1.481635 -0.129441 10 1 0 -0.821234 -0.314099 2.018255 11 8 0 -2.579523 1.297192 0.515850 12 6 0 -3.044193 2.554505 0.023090 13 1 0 -4.058000 2.657844 0.401194 14 1 0 -2.429390 3.376443 0.397716 15 1 0 -3.059642 2.569465 -1.069622 16 1 0 -0.733470 2.576374 -0.986538 17 1 0 1.502310 1.727489 -1.431156 18 6 0 3.754076 0.173004 0.121743 19 8 0 3.651696 1.280008 0.578809 20 8 0 4.907167 -0.535161 0.145092 21 1 0 5.576402 0.024492 0.571350 22 1 0 2.756403 -1.659183 -0.310616 23 1 0 2.893197 -0.556681 -1.652658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0794728 0.3203562 0.2600453 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 465 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 684 primitive gaussians, 465 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1111.8889180392 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 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= 437 RedAO= T EigKep= 1.21D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262040/Gau-1013400.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999923 0.004204 0.000037 0.011638 Ang= 1.42 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) = -3148.63939337 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0015 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 -0.000258618 0.002131357 -0.002294016 2 6 -0.032145367 -0.001567479 -0.007943887 3 6 0.004700693 -0.004225632 0.014053199 4 6 0.005232243 -0.000660869 0.004857829 5 6 0.045210932 -0.020225894 0.032641847 6 6 -0.016143504 -0.128108789 -0.000780518 7 6 0.037994471 -0.003100146 -0.056664082 8 1 -0.001503089 0.001413290 0.002292414 9 35 -0.065106018 0.097621030 0.030693618 10 1 0.021202486 0.057429558 0.011333844 11 8 -0.007110448 -0.003699157 -0.039216784 12 6 0.012341619 0.000726251 0.010421382 13 1 -0.000686854 0.000077580 -0.001093153 14 1 -0.002399866 0.000277223 -0.000511332 15 1 -0.002373015 -0.000187365 -0.000419613 16 1 -0.000155195 0.001235251 -0.000658418 17 1 0.000337378 0.000662548 -0.000302561 18 6 -0.000709410 -0.004252175 -0.011925178 19 8 0.000247720 0.002328274 0.005872981 20 8 0.001490265 0.002097081 0.009714879 21 1 0.000024131 -0.000619978 -0.001813644 22 1 0.000120237 0.000165574 0.000843992 23 1 -0.000310788 0.000482466 0.000897200 ------------------------------------------------------------------- Cartesian Forces: Max 0.128108789 RMS 0.026109289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118775838 RMS 0.015884526 Search for a local minimum. Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.13D-02 DEPred=-7.90D-02 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4480D-01 Trust test= 9.03D-01 RLast= 3.15D-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)= 0.08122694 RMS(Int)= 0.02449468 Iteration 2 RMS(Cart)= 0.01910028 RMS(Int)= 0.00524426 Iteration 3 RMS(Cart)= 0.00492229 RMS(Int)= 0.00119680 Iteration 4 RMS(Cart)= 0.00000528 RMS(Int)= 0.00119680 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84557 -0.00130 -0.00359 0.00000 -0.00359 2.84197 R2 2.86746 -0.00003 -0.00266 0.00000 -0.00266 2.86480 R3 2.06136 -0.00039 -0.00082 0.00000 -0.00082 2.06054 R4 2.07142 -0.00017 -0.00038 0.00000 -0.00038 2.07104 R5 2.64546 0.01660 0.03357 0.00000 0.03302 2.67848 R6 2.61635 -0.01995 -0.03915 0.00000 -0.03919 2.57717 R7 2.62253 -0.00133 -0.00533 0.00000 -0.00583 2.61671 R8 2.04736 0.00044 0.00060 0.00000 0.00060 2.04795 R9 2.63694 -0.00430 -0.00503 0.00000 -0.00501 2.63193 R10 2.04186 -0.00047 -0.00098 0.00000 -0.00098 2.04089 R11 2.71125 0.04137 0.13263 0.00000 0.13311 2.84435 R12 2.53408 -0.03071 -0.05368 0.00000 -0.05368 2.48040 R13 2.68446 0.04923 0.13714 0.00000 0.13766 2.82212 R14 3.32512 0.11878 0.47286 0.00000 0.47286 3.79798 R15 2.41277 -0.05862 -0.18375 0.00000 -0.18375 2.22902 R16 2.04614 0.00014 -0.00024 0.00000 -0.00024 2.04591 R17 2.69878 0.01032 0.02445 0.00000 0.02445 2.72323 R18 2.05402 -0.00084 -0.00217 0.00000 -0.00217 2.05186 R19 2.06483 -0.00142 -0.00397 0.00000 -0.00397 2.06086 R20 2.06533 -0.00140 -0.00345 0.00000 -0.00345 2.06188 R21 2.27149 0.00122 0.00075 0.00000 0.00075 2.27224 R22 2.55753 -0.00809 -0.01449 0.00000 -0.01449 2.54304 R23 1.83487 0.00118 0.00235 0.00000 0.00235 1.83722 A1 1.98679 -0.00878 -0.03045 0.00000 -0.03042 1.95637 A2 1.94516 0.00206 0.00777 0.00000 0.00787 1.95303 A3 1.93762 0.00141 0.00425 0.00000 0.00420 1.94183 A4 1.89254 0.00407 0.01393 0.00000 0.01394 1.90648 A5 1.85039 0.00265 0.00805 0.00000 0.00794 1.85833 A6 1.84340 -0.00079 -0.00131 0.00000 -0.00145 1.84195 A7 2.11984 -0.00388 -0.00792 0.00000 -0.00740 2.11244 A8 2.10366 0.00413 0.01193 0.00000 0.01248 2.11615 A9 2.05967 -0.00025 -0.00403 0.00000 -0.00518 2.05449 A10 2.13025 0.00986 0.02998 0.00000 0.02835 2.15860 A11 2.08563 -0.00505 -0.01456 0.00000 -0.01379 2.07184 A12 2.06719 -0.00483 -0.01553 0.00000 -0.01475 2.05244 A13 2.10161 -0.00241 -0.01027 0.00000 -0.01130 2.09031 A14 2.08207 0.00069 0.00264 0.00000 0.00316 2.08523 A15 2.09950 0.00172 0.00762 0.00000 0.00814 2.10764 A16 2.07946 0.00862 0.03995 0.00000 0.03986 2.11932 A17 2.16976 0.00255 -0.00557 0.00000 -0.00553 2.16423 A18 2.03396 -0.01117 -0.03438 0.00000 -0.03433 1.99963 A19 2.06383 -0.02359 -0.09559 0.00000 -0.09346 1.97037 A20 1.77407 0.02460 0.14732 0.00000 0.14932 1.92340 A21 1.93019 -0.00737 -0.04970 0.00000 -0.04793 1.88226 A22 1.83316 0.00465 0.01775 0.00000 0.02281 1.85596 A23 1.69969 0.01792 0.05922 0.00000 0.05458 1.75427 A24 2.18271 -0.02229 -0.11002 0.00000 -0.10908 2.07363 A25 2.13121 0.00762 0.03927 0.00000 0.03932 2.17053 A26 2.09187 -0.00099 -0.01025 0.00000 -0.01026 2.08160 A27 2.06011 -0.00662 -0.02903 0.00000 -0.02906 2.03105 A28 2.08128 0.00811 0.02222 0.00000 0.02222 2.10350 A29 1.84123 -0.00092 -0.00386 0.00000 -0.00388 1.83735 A30 1.94002 -0.00202 -0.00513 0.00000 -0.00514 1.93487 A31 1.94080 -0.00190 -0.00450 0.00000 -0.00451 1.93629 A32 1.91136 0.00116 0.00254 0.00000 0.00251 1.91388 A33 1.91060 0.00106 0.00213 0.00000 0.00212 1.91272 A34 1.91819 0.00257 0.00851 0.00000 0.00850 1.92669 A35 2.20027 -0.00745 -0.02332 0.00000 -0.02332 2.17695 A36 1.93190 0.00083 -0.00169 0.00000 -0.00169 1.93021 A37 2.15065 0.00662 0.02503 0.00000 0.02503 2.17567 A38 1.86838 0.00274 0.00800 0.00000 0.00800 1.87639 D1 1.22878 -0.00246 -0.01284 0.00000 -0.01325 1.21553 D2 -1.90794 -0.00055 -0.00199 0.00000 -0.00154 -1.90947 D3 -2.90723 -0.00207 -0.01121 0.00000 -0.01165 -2.91888 D4 0.23924 -0.00016 -0.00036 0.00000 0.00006 0.23931 D5 -0.85748 -0.00084 -0.00521 0.00000 -0.00566 -0.86314 D6 2.28899 0.00107 0.00564 0.00000 0.00605 2.29504 D7 -0.32480 0.00063 0.00347 0.00000 0.00343 -0.32137 D8 2.84505 0.00042 0.00236 0.00000 0.00232 2.84737 D9 -2.50046 0.00106 0.00419 0.00000 0.00428 -2.49618 D10 0.66938 0.00085 0.00307 0.00000 0.00317 0.67255 D11 1.81025 -0.00117 -0.00441 0.00000 -0.00446 1.80578 D12 -1.30310 -0.00138 -0.00553 0.00000 -0.00557 -1.30867 D13 -3.13268 0.00248 0.01637 0.00000 0.01765 -3.11503 D14 -0.00766 0.00133 0.00687 0.00000 0.00713 -0.00053 D15 0.00415 0.00063 0.00579 0.00000 0.00639 0.01054 D16 3.12917 -0.00052 -0.00371 0.00000 -0.00413 3.12504 D17 -3.13272 0.00180 0.01664 0.00000 0.01798 -3.11474 D18 0.00658 0.00224 0.01442 0.00000 0.01595 0.02253 D19 0.01358 0.00365 0.02712 0.00000 0.02933 0.04291 D20 -3.13029 0.00410 0.02490 0.00000 0.02729 -3.10300 D21 -0.00589 -0.00162 -0.01045 0.00000 -0.01166 -0.01754 D22 3.13339 -0.00111 -0.01067 0.00000 -0.01163 3.12176 D23 -3.13107 -0.00048 -0.00105 0.00000 -0.00125 -3.13232 D24 0.00820 0.00003 -0.00127 0.00000 -0.00122 0.00698 D25 -0.00971 -0.00160 -0.01702 0.00000 -0.01768 -0.02739 D26 3.13520 -0.00060 -0.01571 0.00000 -0.01542 3.11978 D27 3.13422 -0.00212 -0.01679 0.00000 -0.01770 3.11653 D28 -0.00405 -0.00112 -0.01547 0.00000 -0.01545 -0.01949 D29 0.02619 0.00501 0.04741 0.00000 0.04463 0.07082 D30 -1.96856 -0.00643 -0.03540 0.00000 -0.03296 -2.00152 D31 1.96283 0.00844 0.02636 0.00000 0.02997 1.99280 D32 -3.11847 0.00411 0.04623 0.00000 0.04262 -3.07585 D33 1.16996 -0.00733 -0.03657 0.00000 -0.03497 1.13499 D34 -1.18183 0.00753 0.02518 0.00000 0.02795 -1.15388 D35 -0.00983 0.00080 0.00890 0.00000 0.00849 -0.00134 D36 3.13501 0.00174 0.01007 0.00000 0.01048 -3.13770 D37 -0.02866 -0.00618 -0.05347 0.00000 -0.05166 -0.08032 D38 3.11517 -0.00662 -0.05130 0.00000 -0.04970 3.06548 D39 1.93364 0.01559 0.09636 0.00000 0.09719 2.03083 D40 -1.20571 0.01515 0.09853 0.00000 0.09915 -1.10656 D41 -2.09129 0.00088 0.00834 0.00000 0.01036 -2.08092 D42 1.05255 0.00044 0.01051 0.00000 0.01232 1.06487 D43 -3.13370 -0.00001 0.00014 0.00000 0.00014 -3.13356 D44 -1.06345 -0.00024 -0.00184 0.00000 -0.00183 -1.06528 D45 1.07973 0.00028 0.00227 0.00000 0.00226 1.08199 D46 3.10083 -0.00021 -0.00107 0.00000 -0.00106 3.09977 D47 -0.01346 -0.00014 -0.00123 0.00000 -0.00124 -0.01471 Item Value Threshold Converged? Maximum Force 0.118776 0.000450 NO RMS Force 0.015885 0.000300 NO Maximum Displacement 0.709630 0.001800 NO RMS Displacement 0.095941 0.001200 NO Predicted change in Energy=-1.053379D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004081 0.013071 -0.038129 2 6 0 -0.036242 0.021643 1.465411 3 6 0 1.162341 0.018494 2.221972 4 6 0 1.196667 -0.004613 3.606055 5 6 0 0.005235 -0.005163 4.327352 6 6 0 -1.330607 0.054085 3.636309 7 6 0 -1.216997 0.013353 2.147790 8 1 0 -2.147403 -0.020920 1.595256 9 35 0 -2.268422 1.774136 4.084910 10 1 0 -1.887307 -0.966152 3.837645 11 8 0 -0.059572 -0.049853 5.637560 12 6 0 1.143864 -0.104351 6.428417 13 1 0 0.806807 -0.141616 7.459900 14 1 0 1.719680 -1.001380 6.197995 15 1 0 1.752454 0.788064 6.274417 16 1 0 2.149696 -0.024181 4.113728 17 1 0 2.109868 0.009237 1.696068 18 6 0 0.488511 -1.310046 -0.590331 19 8 0 1.106356 -2.127497 0.038835 20 8 0 0.167930 -1.428499 -1.891929 21 1 0 0.536349 -2.270694 -2.208437 22 1 0 -0.980479 0.240152 -0.467121 23 1 0 0.672968 0.782910 -0.425498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503908 0.000000 3 C 2.543349 1.417391 0.000000 4 C 3.836949 2.470447 1.384701 0.000000 5 C 4.365529 2.862367 2.402515 1.392760 0.000000 6 C 3.906769 2.527693 2.866427 2.528136 1.505166 7 C 2.499881 1.363778 2.380500 2.820041 2.498936 8 H 2.694982 2.115578 3.368788 3.902099 3.478282 9 Br 5.022752 3.862077 4.280533 3.924296 2.897275 10 H 4.418941 3.166966 3.588911 3.238686 2.178309 11 O 5.676308 4.172826 3.628220 2.388974 1.312571 12 C 6.568696 5.102935 4.208279 2.824617 2.391816 13 H 7.543335 6.055682 5.252422 3.875937 3.236355 14 H 6.549022 5.150455 4.142406 2.825816 2.725999 15 H 6.598049 5.187810 4.166867 2.838555 2.733687 16 H 4.677398 3.434241 2.134346 1.079990 2.155159 17 H 2.734270 2.158506 1.083729 2.117116 3.369472 18 C 1.515987 2.504963 3.182470 4.451437 5.110761 19 O 2.412681 2.821251 3.061781 4.152090 4.910005 20 O 2.354631 3.662831 4.472899 5.771791 6.382148 21 H 3.196543 4.368046 5.026009 6.275305 6.937669 22 H 1.090391 2.161945 3.445581 4.625001 4.900896 23 H 1.095948 2.158250 2.798734 4.140999 4.863796 6 7 8 9 10 6 C 0.000000 7 C 1.493404 0.000000 8 H 2.199699 1.082647 0.000000 9 Br 2.009805 2.821044 3.071685 0.000000 10 H 1.179548 2.065031 2.447329 2.777691 0.000000 11 O 2.373044 3.677243 4.549735 3.258324 2.723952 12 C 3.734163 4.889916 5.847977 4.545815 4.079559 13 H 4.384825 5.686678 6.567798 4.951535 4.588992 14 H 4.120738 5.104694 6.091045 5.298450 4.310783 15 H 4.123542 5.142651 6.144744 4.683345 4.718368 16 H 3.513767 3.898838 4.980740 4.770172 4.154627 17 H 3.950116 3.357395 4.258571 5.290640 4.638442 18 C 4.799430 3.486754 3.658781 6.242655 5.036839 19 O 4.862089 3.798539 4.176968 6.556112 4.974103 20 O 5.916509 4.507359 4.416164 7.205226 6.104570 21 H 6.561339 5.221858 5.170308 7.989594 6.643120 22 H 4.122541 2.635363 2.383961 4.973218 4.561635 23 H 4.587349 3.284204 3.561472 5.475225 5.271491 11 12 13 14 15 11 O 0.000000 12 C 1.441070 0.000000 13 H 2.019891 1.085797 0.000000 14 H 2.094093 1.090559 1.779026 0.000000 15 H 2.095503 1.091101 1.778743 1.791375 0.000000 16 H 2.683950 2.525056 3.607494 2.341794 2.342247 17 H 4.499480 4.831272 5.911217 4.630436 4.657853 18 C 6.377704 7.151644 8.140809 6.905970 7.288647 19 O 6.084547 6.702334 7.688021 6.291229 6.913785 20 O 7.658043 8.481389 9.461551 8.248468 8.608895 21 H 8.175997 8.925097 9.903679 8.583678 9.099105 22 H 6.180558 7.223569 8.134974 7.297672 7.295030 23 H 6.163666 6.927129 7.940539 6.939016 6.786322 16 17 18 19 20 16 H 0.000000 17 H 2.418219 0.000000 18 C 5.151811 3.097890 0.000000 19 O 4.702898 2.884283 1.202418 0.000000 20 O 6.478227 4.325729 1.345719 2.257674 0.000000 21 H 6.900687 4.787400 1.882392 2.322853 0.972215 22 H 5.554461 3.779279 2.139212 3.196347 2.476553 23 H 4.841146 2.676620 2.107525 2.978910 2.701077 21 22 23 21 H 0.000000 22 H 3.411348 0.000000 23 H 3.538649 1.740749 0.000000 Stoichiometry C9H10BrO3(1+) Framework group C1[X(C9H10BrO3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.690630 -0.719852 -0.597992 2 6 0 1.335702 -0.128361 -0.322224 3 6 0 0.977494 1.145643 -0.829764 4 6 0 -0.241636 1.754784 -0.584677 5 6 0 -1.200569 1.098472 0.183101 6 6 0 -0.957534 -0.282733 0.729664 7 6 0 0.417172 -0.788839 0.439329 8 1 0 0.677526 -1.747532 0.869732 9 35 0 -2.230971 -1.593892 -0.106122 10 1 0 -0.913787 -0.203566 1.905739 11 8 0 -2.372040 1.607037 0.486186 12 6 0 -2.740951 2.921338 0.024451 13 1 0 -3.738007 3.093475 0.418410 14 1 0 -2.057082 3.676063 0.414363 15 1 0 -2.766844 2.958664 -1.065704 16 1 0 -0.436373 2.736397 -0.990745 17 1 0 1.700995 1.691511 -1.423938 18 6 0 3.794815 0.019896 0.131229 19 8 0 3.692886 1.128829 0.584755 20 8 0 4.916071 -0.723170 0.171221 21 1 0 5.602150 -0.193898 0.612093 22 1 0 2.733504 -1.777588 -0.336635 23 1 0 2.935854 -0.670964 -1.665034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9217745 0.3098501 0.2430336 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 465 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 684 primitive gaussians, 465 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1070.5219133228 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 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= 437 RedAO= T EigKep= 1.32D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262040/Gau-1013400.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999583 0.005432 0.000313 0.028371 Ang= 3.31 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) = -3148.68415858 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0017 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 -0.000010543 0.000505081 -0.001086926 2 6 -0.015777078 0.000922545 0.002343480 3 6 0.005062473 -0.002854801 0.006870878 4 6 -0.001565406 -0.000396108 -0.004610246 5 6 -0.004228652 0.004906345 0.017812356 6 6 0.002783426 -0.037419956 -0.015199774 7 6 0.006181353 0.008990267 -0.006077032 8 1 -0.002081790 0.001197569 0.001935770 9 35 0.002467132 -0.017073946 0.001366421 10 1 0.008197733 0.042134836 0.008336089 11 8 -0.004311608 0.000116624 -0.017356359 12 6 0.006940354 -0.000359600 0.008024448 13 1 -0.001011531 0.000086303 -0.000686330 14 1 -0.001769788 -0.000351311 -0.001198046 15 1 -0.002116832 0.000345797 -0.001265949 16 1 -0.000498608 -0.000018385 0.000043551 17 1 0.000255548 0.000933793 -0.000756620 18 6 -0.001332465 0.001072520 -0.007383537 19 8 0.000849049 -0.000766506 0.002096019 20 8 0.002646799 -0.002182298 0.005932936 21 1 -0.000387027 0.000000949 -0.001698348 22 1 -0.000283639 -0.000321376 0.001232855 23 1 -0.000008902 0.000531657 0.001324363 ------------------------------------------------------------------- Cartesian Forces: Max 0.042134836 RMS 0.008764538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038890838 RMS 0.005475832 Search for a local minimum. Step number 3 out of a maximum of 118 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. Eigenvalues --- 0.00527 0.00676 0.00961 0.01405 0.01571 Eigenvalues --- 0.02120 0.02149 0.02179 0.02198 0.02220 Eigenvalues --- 0.02229 0.02250 0.02258 0.02285 0.04845 Eigenvalues --- 0.06365 0.07015 0.08255 0.09955 0.10119 Eigenvalues --- 0.10545 0.10756 0.13259 0.15916 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16704 0.17006 0.21901 0.22260 0.23609 Eigenvalues --- 0.24550 0.24717 0.24997 0.24999 0.25000 Eigenvalues --- 0.25066 0.30230 0.30765 0.31680 0.34100 Eigenvalues --- 0.34374 0.34388 0.34693 0.35102 0.35604 Eigenvalues --- 0.35656 0.35902 0.42207 0.42536 0.43297 Eigenvalues --- 0.46184 0.46372 0.46997 0.47972 0.53306 Eigenvalues --- 0.53497 0.53803 1.03915 RFO step: Lambda=-1.86287870D-02 EMin= 5.26575876D-03 Quartic linear search produced a step of 0.03058. Iteration 1 RMS(Cart)= 0.05464297 RMS(Int)= 0.00382671 Iteration 2 RMS(Cart)= 0.00418483 RMS(Int)= 0.00069882 Iteration 3 RMS(Cart)= 0.00002553 RMS(Int)= 0.00069819 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00069819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84197 -0.00038 -0.00011 -0.00121 -0.00132 2.84066 R2 2.86480 0.00260 -0.00008 0.00809 0.00801 2.87281 R3 2.06054 -0.00030 -0.00003 -0.00084 -0.00087 2.05967 R4 2.07104 -0.00010 -0.00001 -0.00029 -0.00030 2.07074 R5 2.67848 0.00769 0.00101 0.01881 0.01961 2.69809 R6 2.57717 -0.00995 -0.00120 -0.02137 -0.02254 2.55463 R7 2.61671 -0.00222 -0.00018 -0.00256 -0.00298 2.61373 R8 2.04795 0.00058 0.00002 0.00159 0.00160 2.04955 R9 2.63193 -0.00172 -0.00015 -0.00372 -0.00391 2.62803 R10 2.04089 -0.00042 -0.00003 -0.00114 -0.00117 2.03971 R11 2.84435 -0.00759 0.00407 -0.01578 -0.01150 2.83285 R12 2.48040 -0.01234 -0.00164 -0.02327 -0.02491 2.45548 R13 2.82212 -0.00294 0.00421 -0.00531 -0.00088 2.82125 R14 3.79798 -0.01546 0.01446 -0.02591 -0.01145 3.78653 R15 2.22902 -0.03889 -0.00562 -0.20770 -0.21332 2.01570 R16 2.04591 0.00076 -0.00001 0.00206 0.00205 2.04796 R17 2.72323 0.00439 0.00075 0.01054 0.01129 2.73452 R18 2.05186 -0.00034 -0.00007 -0.00097 -0.00104 2.05082 R19 2.06086 -0.00039 -0.00012 -0.00117 -0.00129 2.05957 R20 2.06188 -0.00072 -0.00011 -0.00207 -0.00218 2.05970 R21 2.27224 0.00205 0.00002 0.00198 0.00201 2.27425 R22 2.54304 -0.00444 -0.00044 -0.00838 -0.00883 2.53422 R23 1.83722 0.00041 0.00007 0.00079 0.00086 1.83808 A1 1.95637 -0.00330 -0.00093 -0.01612 -0.01709 1.93928 A2 1.95303 0.00023 0.00024 0.00052 0.00084 1.95388 A3 1.94183 -0.00023 0.00013 -0.00876 -0.00871 1.93312 A4 1.90648 0.00235 0.00043 0.01690 0.01732 1.92380 A5 1.85833 0.00107 0.00024 0.00213 0.00219 1.86052 A6 1.84195 0.00018 -0.00004 0.00713 0.00702 1.84897 A7 2.11244 -0.00347 -0.00023 -0.01422 -0.01448 2.09796 A8 2.11615 0.00385 0.00038 0.01379 0.01413 2.13027 A9 2.05449 -0.00039 -0.00016 0.00017 -0.00008 2.05441 A10 2.15860 0.00116 0.00087 0.01128 0.01183 2.17042 A11 2.07184 -0.00112 -0.00042 -0.00859 -0.00890 2.06294 A12 2.05244 -0.00001 -0.00045 -0.00235 -0.00269 2.04976 A13 2.09031 -0.00149 -0.00035 -0.00531 -0.00578 2.08453 A14 2.08523 0.00103 0.00010 0.00421 0.00437 2.08960 A15 2.10764 0.00047 0.00025 0.00111 0.00141 2.10906 A16 2.11932 -0.00340 0.00122 -0.01890 -0.01736 2.10196 A17 2.16423 0.00841 -0.00017 0.03502 0.03464 2.19887 A18 1.99963 -0.00501 -0.00105 -0.01605 -0.01730 1.98233 A19 1.97037 0.00841 -0.00286 0.03939 0.03561 2.00598 A20 1.92340 -0.00385 0.00457 -0.01834 -0.01491 1.90848 A21 1.88226 -0.00232 -0.00147 -0.00421 -0.01088 1.87139 A22 1.85596 0.00131 0.00070 0.01612 0.01669 1.87265 A23 1.75427 0.00931 0.00167 0.10681 0.10709 1.86136 A24 2.07363 -0.01060 -0.00334 -0.12385 -0.12898 1.94466 A25 2.17053 -0.00408 0.00120 -0.02359 -0.02205 2.14848 A26 2.08160 0.00484 -0.00031 0.02793 0.02739 2.10899 A27 2.03105 -0.00076 -0.00089 -0.00428 -0.00540 2.02564 A28 2.10350 0.00630 0.00068 0.02419 0.02487 2.12837 A29 1.83735 -0.00080 -0.00012 -0.00428 -0.00445 1.83290 A30 1.93487 -0.00228 -0.00016 -0.01313 -0.01336 1.92151 A31 1.93629 -0.00280 -0.00014 -0.01624 -0.01646 1.91983 A32 1.91388 0.00164 0.00008 0.00989 0.00992 1.92380 A33 1.91272 0.00166 0.00006 0.00962 0.00962 1.92234 A34 1.92669 0.00251 0.00026 0.01378 0.01393 1.94062 A35 2.17695 -0.00320 -0.00071 -0.01244 -0.01315 2.16380 A36 1.93021 0.00366 -0.00005 0.01380 0.01374 1.94396 A37 2.17567 -0.00046 0.00077 -0.00126 -0.00049 2.17518 A38 1.87639 0.00311 0.00024 0.01779 0.01803 1.89442 D1 1.21553 -0.00188 -0.00041 -0.05645 -0.05674 1.15878 D2 -1.90947 -0.00124 -0.00005 -0.03690 -0.03696 -1.94644 D3 -2.91888 -0.00109 -0.00036 -0.04591 -0.04618 -2.96506 D4 0.23931 -0.00045 0.00000 -0.02636 -0.02640 0.21291 D5 -0.86314 -0.00087 -0.00017 -0.04237 -0.04255 -0.90569 D6 2.29504 -0.00023 0.00019 -0.02282 -0.02276 2.27228 D7 -0.32137 0.00050 0.00010 0.00974 0.00980 -0.31156 D8 2.84737 0.00037 0.00007 0.00574 0.00578 2.85314 D9 -2.49618 0.00080 0.00013 0.00802 0.00822 -2.48796 D10 0.67255 0.00068 0.00010 0.00402 0.00419 0.67674 D11 1.80578 -0.00106 -0.00014 -0.00935 -0.00953 1.79625 D12 -1.30867 -0.00118 -0.00017 -0.01335 -0.01355 -1.32222 D13 -3.11503 -0.00011 0.00054 0.01198 0.01254 -3.10249 D14 -0.00053 0.00096 0.00022 0.02719 0.02727 0.02674 D15 0.01054 -0.00069 0.00020 -0.00676 -0.00626 0.00428 D16 3.12504 0.00038 -0.00013 0.00845 0.00848 3.13351 D17 -3.11474 -0.00210 0.00055 -0.04277 -0.04234 3.12611 D18 0.02253 -0.00108 0.00049 -0.02560 -0.02530 -0.00277 D19 0.04291 -0.00145 0.00090 -0.02371 -0.02289 0.02002 D20 -3.10300 -0.00042 0.00083 -0.00654 -0.00586 -3.10886 D21 -0.01754 0.00056 -0.00036 0.00990 0.00963 -0.00792 D22 3.12176 0.00117 -0.00036 0.01327 0.01265 3.13441 D23 -3.13232 -0.00049 -0.00004 -0.00506 -0.00492 -3.13723 D24 0.00698 0.00013 -0.00004 -0.00169 -0.00189 0.00509 D25 -0.02739 0.00155 -0.00054 0.01607 0.01510 -0.01229 D26 3.11978 0.00104 -0.00047 0.00297 0.00178 3.12156 D27 3.11653 0.00092 -0.00054 0.01265 0.01204 3.12856 D28 -0.01949 0.00042 -0.00047 -0.00045 -0.00128 -0.02077 D29 0.07082 -0.00278 0.00136 -0.03860 -0.03784 0.03298 D30 -2.00152 -0.00728 -0.00101 -0.07213 -0.07231 -2.07383 D31 1.99280 0.01120 0.00092 0.10616 0.10581 2.09861 D32 -3.07585 -0.00228 0.00130 -0.02650 -0.02592 -3.10177 D33 1.13499 -0.00678 -0.00107 -0.06003 -0.06039 1.07460 D34 -1.15388 0.01170 0.00085 0.11826 0.11773 -1.03614 D35 -0.00134 0.00037 0.00026 0.00948 0.00990 0.00856 D36 -3.13770 -0.00011 0.00032 -0.00278 -0.00262 -3.14032 D37 -0.08032 0.00278 -0.00158 0.04347 0.04270 -0.03762 D38 3.06548 0.00177 -0.00152 0.02667 0.02634 3.09181 D39 2.03083 0.00389 0.00297 0.05499 0.05790 2.08873 D40 -1.10656 0.00288 0.00303 0.03820 0.04154 -1.06502 D41 -2.08092 -0.00300 0.00032 -0.02603 -0.02795 -2.10887 D42 1.06487 -0.00401 0.00038 -0.04283 -0.04431 1.02057 D43 -3.13356 -0.00010 0.00000 -0.00112 -0.00110 -3.13467 D44 -1.06528 0.00021 -0.00006 0.00136 0.00126 -1.06402 D45 1.08199 -0.00016 0.00007 -0.00165 -0.00154 1.08044 D46 3.09977 -0.00005 -0.00003 -0.00026 -0.00028 3.09949 D47 -0.01471 -0.00012 -0.00004 -0.00405 -0.00410 -0.01881 Item Value Threshold Converged? Maximum Force 0.038891 0.000450 NO RMS Force 0.005476 0.000300 NO Maximum Displacement 0.249704 0.001800 NO RMS Displacement 0.056367 0.001200 NO Predicted change in Energy=-1.048315D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035374 0.020945 -0.063087 2 6 0 -0.069631 0.039560 1.439618 3 6 0 1.146987 0.009502 2.186251 4 6 0 1.214648 -0.021207 3.567378 5 6 0 0.038582 -0.014293 4.309567 6 6 0 -1.292590 0.041935 3.622504 7 6 0 -1.231410 0.042950 2.130819 8 1 0 -2.184592 0.034784 1.615207 9 35 0 -2.257717 1.707001 4.180250 10 1 0 -1.831391 -0.834014 3.905657 11 8 0 -0.046832 -0.061303 5.605291 12 6 0 1.127774 -0.118305 6.448492 13 1 0 0.744133 -0.155578 7.462983 14 1 0 1.702469 -1.018128 6.229687 15 1 0 1.731245 0.778419 6.308150 16 1 0 2.176885 -0.049500 4.055576 17 1 0 2.083648 -0.001147 1.639569 18 6 0 0.503203 -1.302520 -0.582179 19 8 0 1.132235 -2.081156 0.085958 20 8 0 0.212108 -1.473506 -1.880039 21 1 0 0.607108 -2.310963 -2.177905 22 1 0 -1.014894 0.224753 -0.495472 23 1 0 0.631024 0.801952 -0.446099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503212 0.000000 3 C 2.541187 1.427768 0.000000 4 C 3.839871 2.486046 1.383125 0.000000 5 C 4.373422 2.872493 2.395329 1.390692 0.000000 6 C 3.894177 2.502124 2.831150 2.508639 1.499079 7 C 2.498842 1.351850 2.379278 2.837431 2.522519 8 H 2.726903 2.122243 3.380259 3.920324 3.493493 9 Br 5.078140 3.883187 4.295293 3.926784 2.872728 10 H 4.439320 3.154088 3.540990 3.170716 2.081318 11 O 5.668987 4.166956 3.622162 2.397088 1.299387 12 C 6.616115 5.152428 4.264201 2.884059 2.402531 13 H 7.568390 6.081218 5.294663 3.926217 3.234470 14 H 6.610506 5.215726 4.208796 2.884391 2.731861 15 H 6.654876 5.243249 4.233514 2.901397 2.736390 16 H 4.675729 3.449348 2.135076 1.079370 2.153623 17 H 2.718415 2.162926 1.084578 2.114713 3.363237 18 C 1.520224 2.493388 3.130505 4.400766 5.079821 19 O 2.409223 2.788246 2.963494 4.046043 4.827719 20 O 2.365574 3.659080 4.428094 5.726134 6.361654 21 H 3.212948 4.366854 4.972111 6.214529 6.905448 22 H 1.089932 2.161572 3.451333 4.640916 4.924973 23 H 1.095790 2.151300 2.797045 4.138382 4.861441 6 7 8 9 10 6 C 0.000000 7 C 1.492940 0.000000 8 H 2.196579 1.083734 0.000000 9 Br 2.003745 2.832409 3.062858 0.000000 10 H 1.066662 2.068596 2.475020 2.591121 0.000000 11 O 2.343932 3.672336 4.527695 3.169488 2.582729 12 C 3.724252 4.922810 5.861387 4.465223 3.966725 13 H 4.351613 5.689830 6.542947 4.822514 4.443892 14 H 4.109929 5.151141 6.124647 5.225858 4.233578 15 H 4.110800 5.173812 6.157149 4.615413 4.589584 16 H 3.497595 3.915318 4.998499 4.771429 4.087079 17 H 3.915721 3.351549 4.268461 5.312276 4.599604 18 C 4.765689 3.489918 3.720367 6.273805 5.080403 19 O 4.784814 3.778902 4.221036 6.527261 4.992849 20 O 5.902428 4.524418 4.498427 7.276177 6.169206 21 H 6.541386 5.242724 5.261542 8.048440 6.718436 22 H 4.131375 2.641464 2.420588 5.060044 4.599738 23 H 4.564148 3.268830 3.572845 5.528747 5.260955 11 12 13 14 15 11 O 0.000000 12 C 1.447044 0.000000 13 H 2.021270 1.085248 0.000000 14 H 2.089363 1.089876 1.784214 0.000000 15 H 2.088229 1.089948 1.783362 1.798490 0.000000 16 H 2.710475 2.613698 3.697899 2.426947 2.440929 17 H 4.502168 4.904403 5.977483 4.716857 4.746321 18 C 6.334662 7.157010 8.130078 6.922473 7.301714 19 O 5.994418 6.658426 7.634067 6.261038 6.873984 20 O 7.621780 8.487605 9.450505 8.258099 8.627014 21 H 8.128146 8.915917 9.879838 8.576646 9.100610 22 H 6.183711 7.275118 8.159402 7.359115 7.357791 23 H 6.150124 6.973451 7.967637 7.001915 6.843312 16 17 18 19 20 16 H 0.000000 17 H 2.418289 0.000000 18 C 5.087243 3.021182 0.000000 19 O 4.580042 2.765019 1.203480 0.000000 20 O 6.412462 4.249487 1.341049 2.254112 0.000000 21 H 6.814301 4.699844 1.890528 2.335304 0.972669 22 H 5.565492 3.769667 2.155156 3.203972 2.511302 23 H 4.835260 2.665538 2.112737 2.974325 2.722017 21 22 23 21 H 0.000000 22 H 3.448381 0.000000 23 H 3.562298 1.744890 0.000000 Stoichiometry C9H10BrO3(1+) Framework group C1[X(C9H10BrO3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718499 -0.771929 -0.593684 2 6 0 1.357258 -0.191372 -0.329825 3 6 0 1.025551 1.110439 -0.813335 4 6 0 -0.181974 1.744368 -0.583006 5 6 0 -1.164172 1.095537 0.157488 6 6 0 -0.925811 -0.285481 0.689665 7 6 0 0.425796 -0.848074 0.397238 8 1 0 0.634867 -1.826146 0.814543 9 35 0 -2.276126 -1.541262 -0.094336 10 1 0 -1.012176 -0.233997 1.751578 11 8 0 -2.330462 1.577672 0.466871 12 6 0 -2.750309 2.896536 0.044659 13 1 0 -3.748197 3.018290 0.453506 14 1 0 -2.080304 3.651970 0.454834 15 1 0 -2.781865 2.947062 -1.043660 16 1 0 -0.351105 2.733946 -0.979451 17 1 0 1.769862 1.647582 -1.391078 18 6 0 3.798370 0.010498 0.136225 19 8 0 3.645716 1.122195 0.571184 20 8 0 4.943196 -0.684455 0.205699 21 1 0 5.613641 -0.133014 0.644449 22 1 0 2.770595 -1.826867 -0.324715 23 1 0 2.962242 -0.721082 -1.660811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9553179 0.3075309 0.2431984 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 465 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 684 primitive gaussians, 465 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1074.1578747419 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 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= 437 RedAO= T EigKep= 1.28D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262040/Gau-1013400.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 0.000425 0.000830 0.003188 Ang= 0.38 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) = -3148.69421519 A.U. after 13 cycles NFock= 13 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 0.001389810 0.000375264 -0.001101393 2 6 -0.005551303 0.000499081 0.000957642 3 6 0.004012418 -0.002005882 0.003867295 4 6 0.001119728 0.000115982 -0.003025912 5 6 -0.004245936 0.005283094 0.006511583 6 6 0.018733624 0.010883042 -0.017874500 7 6 -0.000539933 0.004312946 0.002470391 8 1 -0.000384580 0.000547688 0.000999824 9 35 0.002037637 -0.009373714 -0.000840813 10 1 -0.017775869 -0.009066933 0.012219986 11 8 -0.002226638 -0.001130144 -0.006316576 12 6 0.004554759 -0.000331944 0.002897210 13 1 -0.000456448 0.000039266 -0.000468617 14 1 -0.000506084 0.000068750 -0.000469112 15 1 -0.000603507 -0.000012248 -0.000569440 16 1 0.000671055 -0.000134617 0.000297075 17 1 -0.000374635 0.000543740 -0.000189778 18 6 -0.001697339 0.000599516 -0.005188682 19 8 0.001395262 -0.000986202 0.001808144 20 8 0.001079070 -0.000036292 0.003338056 21 1 -0.000174660 0.000277304 0.000016481 22 1 -0.000150723 -0.000964056 0.000483229 23 1 -0.000305706 0.000496357 0.000177907 ------------------------------------------------------------------- Cartesian Forces: Max 0.018733624 RMS 0.005040448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019668305 RMS 0.002687938 Search for a local minimum. Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.01D-02 DEPred=-1.05D-02 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 8.4853D-01 1.1448D+00 Trust test= 9.59D-01 RLast= 3.82D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00527 0.00673 0.00966 0.01405 0.01574 Eigenvalues --- 0.02112 0.02149 0.02179 0.02198 0.02219 Eigenvalues --- 0.02232 0.02250 0.02258 0.02285 0.04946 Eigenvalues --- 0.05385 0.06435 0.07448 0.09787 0.10274 Eigenvalues --- 0.10838 0.10897 0.13166 0.15879 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.17511 0.21842 0.22224 0.23563 0.24014 Eigenvalues --- 0.24532 0.24707 0.24995 0.24998 0.25054 Eigenvalues --- 0.27766 0.30140 0.30640 0.31702 0.34101 Eigenvalues --- 0.34371 0.34387 0.34692 0.35101 0.35608 Eigenvalues --- 0.35658 0.35920 0.42067 0.42624 0.43075 Eigenvalues --- 0.46021 0.46420 0.46779 0.48109 0.53025 Eigenvalues --- 0.53310 0.53639 1.03897 RFO step: Lambda=-5.24878363D-03 EMin= 5.26586317D-03 Quartic linear search produced a step of 0.00376. Iteration 1 RMS(Cart)= 0.05788130 RMS(Int)= 0.00155199 Iteration 2 RMS(Cart)= 0.00178476 RMS(Int)= 0.00038128 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00038126 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84066 0.00050 -0.00000 0.00125 0.00125 2.84191 R2 2.87281 0.00035 0.00003 0.00254 0.00257 2.87538 R3 2.05967 -0.00024 -0.00000 -0.00083 -0.00084 2.05884 R4 2.07074 0.00011 -0.00000 0.00024 0.00024 2.07098 R5 2.69809 0.00345 0.00007 0.01185 0.01174 2.70983 R6 2.55463 -0.00085 -0.00008 -0.00619 -0.00628 2.54834 R7 2.61373 -0.00310 -0.00001 -0.00566 -0.00585 2.60788 R8 2.04955 -0.00023 0.00001 -0.00033 -0.00032 2.04923 R9 2.62803 0.00130 -0.00001 0.00181 0.00181 2.62983 R10 2.03971 0.00074 -0.00000 0.00177 0.00176 2.04148 R11 2.83285 -0.00077 -0.00004 -0.00592 -0.00578 2.82707 R12 2.45548 -0.00491 -0.00009 -0.01379 -0.01388 2.44160 R13 2.82125 -0.00459 -0.00000 -0.01126 -0.01110 2.81015 R14 3.78653 -0.00900 -0.00004 -0.03046 -0.03050 3.75603 R15 2.01570 0.01967 -0.00080 0.06229 0.06149 2.07718 R16 2.04796 -0.00014 0.00001 -0.00001 -0.00001 2.04795 R17 2.73452 0.00324 0.00004 0.00958 0.00963 2.74414 R18 2.05082 -0.00028 -0.00000 -0.00097 -0.00098 2.04984 R19 2.05957 -0.00023 -0.00000 -0.00091 -0.00092 2.05865 R20 2.05970 -0.00027 -0.00001 -0.00120 -0.00121 2.05850 R21 2.27425 0.00237 0.00001 0.00260 0.00261 2.27686 R22 2.53422 -0.00347 -0.00003 -0.00798 -0.00801 2.52620 R23 1.83808 -0.00031 0.00000 -0.00042 -0.00041 1.83767 A1 1.93928 -0.00130 -0.00006 -0.01060 -0.01068 1.92860 A2 1.95388 0.00005 0.00000 -0.00078 -0.00076 1.95312 A3 1.93312 0.00029 -0.00003 -0.00127 -0.00132 1.93179 A4 1.92380 0.00069 0.00007 0.00722 0.00727 1.93107 A5 1.86052 0.00025 0.00001 0.00064 0.00061 1.86113 A6 1.84897 0.00011 0.00003 0.00570 0.00571 1.85468 A7 2.09796 -0.00278 -0.00005 -0.01372 -0.01378 2.08418 A8 2.13027 0.00192 0.00005 0.01003 0.01006 2.14034 A9 2.05441 0.00086 -0.00000 0.00332 0.00327 2.05768 A10 2.17042 -0.00044 0.00004 0.00349 0.00335 2.17377 A11 2.06294 -0.00015 -0.00003 -0.00447 -0.00443 2.05851 A12 2.04976 0.00059 -0.00001 0.00109 0.00115 2.05090 A13 2.08453 -0.00102 -0.00002 -0.00528 -0.00528 2.07925 A14 2.08960 0.00047 0.00002 0.00256 0.00257 2.09217 A15 2.10906 0.00055 0.00001 0.00272 0.00271 2.11177 A16 2.10196 0.00012 -0.00007 -0.00584 -0.00562 2.09634 A17 2.19887 -0.00163 0.00013 0.00197 0.00181 2.20068 A18 1.98233 0.00151 -0.00007 0.00371 0.00337 1.98570 A19 2.00598 0.00178 0.00013 0.01837 0.01775 2.02373 A20 1.90848 -0.00096 -0.00006 -0.00916 -0.00928 1.89920 A21 1.87139 0.00123 -0.00004 0.01862 0.01574 1.88712 A22 1.87265 0.00013 0.00006 0.00322 0.00342 1.87607 A23 1.86136 0.00382 0.00040 0.06916 0.06814 1.92950 A24 1.94466 -0.00630 -0.00049 -0.10521 -0.10537 1.83929 A25 2.14848 -0.00124 -0.00008 -0.01314 -0.01290 2.13559 A26 2.10899 0.00171 0.00010 0.01629 0.01623 2.12523 A27 2.02564 -0.00048 -0.00002 -0.00317 -0.00335 2.02229 A28 2.12837 -0.00198 0.00009 -0.00272 -0.00262 2.12575 A29 1.83290 -0.00054 -0.00002 -0.00388 -0.00392 1.82899 A30 1.92151 -0.00068 -0.00005 -0.00682 -0.00689 1.91461 A31 1.91983 -0.00093 -0.00006 -0.00884 -0.00893 1.91090 A32 1.92380 0.00070 0.00004 0.00632 0.00634 1.93014 A33 1.92234 0.00073 0.00004 0.00628 0.00629 1.92863 A34 1.94062 0.00066 0.00005 0.00628 0.00629 1.94691 A35 2.16380 -0.00123 -0.00005 -0.00762 -0.00768 2.15612 A36 1.94396 0.00085 0.00005 0.00573 0.00577 1.94972 A37 2.17518 0.00038 -0.00000 0.00172 0.00171 2.17689 A38 1.89442 0.00017 0.00007 0.00450 0.00457 1.89898 D1 1.15878 -0.00104 -0.00021 -0.08579 -0.08595 1.07284 D2 -1.94644 -0.00093 -0.00014 -0.07323 -0.07342 -2.01986 D3 -2.96506 -0.00107 -0.00017 -0.08483 -0.08493 -3.04999 D4 0.21291 -0.00095 -0.00010 -0.07226 -0.07240 0.14050 D5 -0.90569 -0.00071 -0.00016 -0.07901 -0.07912 -0.98481 D6 2.27228 -0.00059 -0.00009 -0.06644 -0.06660 2.20568 D7 -0.31156 -0.00017 0.00004 -0.00814 -0.00811 -0.31968 D8 2.85314 -0.00004 0.00002 -0.00005 -0.00004 2.85310 D9 -2.48796 0.00020 0.00003 -0.00478 -0.00473 -2.49269 D10 0.67674 0.00033 0.00002 0.00331 0.00334 0.68008 D11 1.79625 -0.00041 -0.00004 -0.01540 -0.01544 1.78082 D12 -1.32222 -0.00028 -0.00005 -0.00731 -0.00737 -1.32959 D13 -3.10249 -0.00023 0.00005 0.00861 0.00854 -3.09395 D14 0.02674 0.00034 0.00010 0.02011 0.02012 0.04686 D15 0.00428 -0.00031 -0.00002 -0.00326 -0.00323 0.00105 D16 3.13351 0.00026 0.00003 0.00824 0.00834 -3.14133 D17 3.12611 -0.00097 -0.00016 -0.02853 -0.02884 3.09727 D18 -0.00277 -0.00080 -0.00010 -0.02676 -0.02707 -0.02984 D19 0.02002 -0.00079 -0.00009 -0.01591 -0.01615 0.00387 D20 -3.10886 -0.00061 -0.00002 -0.01414 -0.01438 -3.12323 D21 -0.00792 0.00029 0.00004 0.00604 0.00618 -0.00173 D22 3.13441 0.00046 0.00005 0.00352 0.00356 3.13796 D23 -3.13723 -0.00027 -0.00002 -0.00534 -0.00531 3.14064 D24 0.00509 -0.00010 -0.00001 -0.00787 -0.00794 -0.00285 D25 -0.01229 0.00082 0.00006 0.00994 0.00988 -0.00241 D26 3.12156 0.00007 0.00001 -0.01691 -0.01709 3.10446 D27 3.12856 0.00065 0.00005 0.01249 0.01253 3.14109 D28 -0.02077 -0.00010 -0.00000 -0.01436 -0.01444 -0.03521 D29 0.03298 -0.00168 -0.00014 -0.02569 -0.02627 0.00672 D30 -2.07383 -0.00235 -0.00027 -0.03559 -0.03588 -2.10972 D31 2.09861 0.00505 0.00040 0.08527 0.08553 2.18414 D32 -3.10177 -0.00101 -0.00010 -0.00199 -0.00246 -3.10423 D33 1.07460 -0.00168 -0.00023 -0.01189 -0.01207 1.06253 D34 -1.03614 0.00573 0.00044 0.10897 0.10934 -0.92680 D35 0.00856 0.00030 0.00004 0.01375 0.01388 0.02244 D36 -3.14032 -0.00041 -0.00001 -0.01154 -0.01164 3.13122 D37 -0.03762 0.00173 0.00016 0.02943 0.03005 -0.00757 D38 3.09181 0.00158 0.00010 0.02788 0.02852 3.12034 D39 2.08873 0.00177 0.00022 0.03211 0.03245 2.12118 D40 -1.06502 0.00161 0.00016 0.03055 0.03092 -1.03410 D41 -2.10887 -0.00352 -0.00011 -0.05279 -0.05418 -2.16305 D42 1.02057 -0.00367 -0.00017 -0.05434 -0.05571 0.96485 D43 -3.13467 -0.00005 -0.00000 -0.00152 -0.00152 -3.13618 D44 -1.06402 0.00012 0.00000 0.00031 0.00030 -1.06373 D45 1.08044 -0.00014 -0.00001 -0.00229 -0.00229 1.07815 D46 3.09949 -0.00006 -0.00000 -0.00426 -0.00428 3.09521 D47 -0.01881 0.00009 -0.00002 0.00405 0.00405 -0.01475 Item Value Threshold Converged? Maximum Force 0.019668 0.000450 NO RMS Force 0.002688 0.000300 NO Maximum Displacement 0.221670 0.001800 NO RMS Displacement 0.058017 0.001200 NO Predicted change in Energy=-2.901160D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068365 0.015618 -0.070535 2 6 0 -0.106503 0.052623 1.432397 3 6 0 1.121938 -0.007004 2.169745 4 6 0 1.207568 -0.034870 3.546833 5 6 0 0.037294 -0.001974 4.299204 6 6 0 -1.292171 0.065854 3.616563 7 6 0 -1.260137 0.085008 2.129964 8 1 0 -2.224612 0.113442 1.636555 9 35 0 -2.236977 1.708977 4.214947 10 1 0 -1.905534 -0.771392 3.978562 11 8 0 -0.041139 -0.060568 5.587529 12 6 0 1.143495 -0.144534 6.423172 13 1 0 0.763927 -0.184577 7.438536 14 1 0 1.697237 -1.051987 6.185115 15 1 0 1.753848 0.746106 6.278867 16 1 0 2.175116 -0.083400 4.024901 17 1 0 2.050101 -0.032823 1.609578 18 6 0 0.546425 -1.288816 -0.556030 19 8 0 1.219630 -2.006690 0.139055 20 8 0 0.278357 -1.511669 -1.846586 21 1 0 0.724411 -2.330545 -2.122516 22 1 0 -1.056621 0.159891 -0.505878 23 1 0 0.560330 0.823509 -0.461802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503872 0.000000 3 C 2.536964 1.433982 0.000000 4 C 3.836132 2.491039 1.380030 0.000000 5 C 4.371051 2.870930 2.389785 1.391648 0.000000 6 C 3.885218 2.485269 2.815407 2.502739 1.496020 7 C 2.503464 1.348525 2.384183 2.848062 2.529129 8 H 2.751931 2.128794 3.390898 3.930778 3.495602 9 Br 5.092710 3.876211 4.290659 3.918197 2.847238 10 H 4.515502 3.224665 3.608559 3.228043 2.114095 11 O 5.658643 4.157187 3.610661 2.392566 1.292040 12 C 6.607759 5.148708 4.255705 2.879142 2.399009 13 H 7.557707 6.073517 5.283925 3.919768 3.227498 14 H 6.587131 5.202112 4.188814 2.869641 2.722976 15 H 6.645975 5.237375 4.225088 2.893502 2.724931 16 H 4.670718 3.456206 2.134625 1.080302 2.156885 17 H 2.704261 2.165557 1.084408 2.112540 3.359529 18 C 1.521585 2.485884 3.066611 4.340850 5.048611 19 O 2.406780 2.769862 2.851664 3.937153 4.766932 20 O 2.367949 3.653336 4.371105 5.668628 6.333090 21 H 3.216148 4.359739 4.896976 6.135560 6.865338 22 H 1.089490 2.161283 3.454408 4.646392 4.930686 23 H 1.095917 2.151028 2.816059 4.150287 4.860264 6 7 8 9 10 6 C 0.000000 7 C 1.487067 0.000000 8 H 2.189096 1.083731 0.000000 9 Br 1.987605 2.817560 3.032159 0.000000 10 H 1.099199 2.137117 2.523833 2.513555 0.000000 11 O 2.337899 3.669047 4.517525 3.136396 2.563205 12 C 3.722067 4.925624 5.858532 4.442899 3.957986 13 H 4.347152 5.687745 6.533235 4.794007 4.409286 14 H 4.096778 5.146170 6.117885 5.194471 4.234096 15 H 4.102297 5.170546 6.146500 4.594951 4.580970 16 H 3.494438 3.926844 5.010044 4.766057 4.138500 17 H 3.899809 3.352964 4.277300 5.310448 4.669542 18 C 4.756690 3.516479 3.801632 6.284609 5.180961 19 O 4.764204 3.806332 4.312803 6.509010 5.102394 20 O 5.899249 4.552944 4.586732 7.310379 6.264961 21 H 6.538070 5.277966 5.366603 8.077809 6.824275 22 H 4.130236 2.644748 2.440570 5.106770 4.658127 23 H 4.543001 3.252189 3.558539 5.520957 5.323629 11 12 13 14 15 11 O 0.000000 12 C 1.452138 0.000000 13 H 2.022309 1.084730 0.000000 14 H 2.088533 1.089391 1.787324 0.000000 15 H 2.085820 1.089309 1.786322 1.801426 0.000000 16 H 2.711847 2.611452 3.695212 2.415172 2.438424 17 H 4.494236 4.899500 5.971099 4.700931 4.743075 18 C 6.292627 7.097544 8.073397 6.842770 7.232883 19 O 5.921385 6.554658 7.537253 6.139577 6.749857 20 O 7.581151 8.426531 9.392041 8.169012 8.561403 21 H 8.073641 8.830802 9.799003 8.461551 9.006041 22 H 6.181378 7.276326 8.157620 7.336333 7.367167 23 H 6.143107 6.977109 7.966996 6.999396 6.845954 16 17 18 19 20 16 H 0.000000 17 H 2.419085 0.000000 18 C 5.009051 2.920345 0.000000 19 O 4.439797 2.597743 1.204862 0.000000 20 O 6.333404 4.155855 1.336809 2.252513 0.000000 21 H 6.704099 4.578811 1.889645 2.337698 0.972451 22 H 5.570572 3.763511 2.161255 3.208011 2.524634 23 H 4.853918 2.691345 2.114471 2.967445 2.729504 21 22 23 21 H 0.000000 22 H 3.462350 0.000000 23 H 3.568326 1.748389 0.000000 Stoichiometry C9H10BrO3(1+) Framework group C1[X(C9H10BrO3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719587 -0.841250 -0.553570 2 6 0 1.355718 -0.256657 -0.309153 3 6 0 1.061541 1.065546 -0.779836 4 6 0 -0.132505 1.724149 -0.567756 5 6 0 -1.140846 1.085268 0.147620 6 6 0 -0.926498 -0.298644 0.673849 7 6 0 0.401054 -0.904949 0.388597 8 1 0 0.562351 -1.899407 0.787983 9 35 0 -2.309816 -1.499312 -0.097774 10 1 0 -1.121010 -0.287058 1.755639 11 8 0 -2.290447 1.587665 0.456465 12 6 0 -2.675768 2.926162 0.045787 13 1 0 -3.672442 3.064077 0.451075 14 1 0 -1.985302 3.653736 0.470836 15 1 0 -2.695261 2.981035 -1.041965 16 1 0 -0.272091 2.723105 -0.954609 17 1 0 1.828588 1.587481 -1.341231 18 6 0 3.789435 -0.001204 0.128317 19 8 0 3.613450 1.134216 0.491004 20 8 0 4.945078 -0.664523 0.235823 21 1 0 5.607703 -0.076740 0.637194 22 1 0 2.781124 -1.879259 -0.228394 23 1 0 2.954947 -0.840428 -1.623915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9722715 0.3084760 0.2440280 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 465 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 684 primitive gaussians, 465 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1077.5979036827 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 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= 437 RedAO= T EigKep= 1.22D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262040/Gau-1013400.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.002127 0.000780 0.005263 Ang= 0.66 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) = -3148.69703546 A.U. after 12 cycles NFock= 12 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 0.001056151 0.000417334 0.000102902 2 6 -0.001282296 -0.000089379 0.000280076 3 6 0.002986981 -0.000707853 0.000868686 4 6 0.001088782 0.000754921 -0.001692156 5 6 -0.003089820 -0.000005917 -0.000282319 6 6 0.001639244 -0.004013169 -0.004025823 7 6 -0.002166091 -0.000232696 0.004380459 8 1 0.000401508 0.000013465 -0.000074451 9 35 -0.000489747 0.000345719 0.000050355 10 1 -0.000078724 0.004347243 -0.000857253 11 8 -0.000956178 -0.000866901 0.001230276 12 6 0.001941575 0.000016433 0.000856736 13 1 -0.000053031 0.000026792 -0.000125911 14 1 -0.000063771 0.000129865 0.000034622 15 1 0.000059246 -0.000140089 0.000073070 16 1 0.000060973 0.000107538 -0.000086249 17 1 -0.000707422 0.000414549 0.000127228 18 6 -0.000899684 0.001700690 -0.003079656 19 8 0.000885019 -0.001683803 0.000778847 20 8 0.000204075 0.000068771 0.001623278 21 1 -0.000021349 -0.000033427 0.000098020 22 1 -0.000033538 -0.000965926 -0.000052407 23 1 -0.000481904 0.000395839 -0.000228331 ------------------------------------------------------------------- Cartesian Forces: Max 0.004380459 RMS 0.001406523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003845447 RMS 0.000835134 Search for a local minimum. Step number 5 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -2.82D-03 DEPred=-2.90D-03 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 1.4270D+00 9.2298D-01 Trust test= 9.72D-01 RLast= 3.08D-01 DXMaxT set to 9.23D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00527 0.00665 0.00975 0.01405 0.01588 Eigenvalues --- 0.02045 0.02158 0.02179 0.02199 0.02216 Eigenvalues --- 0.02236 0.02257 0.02263 0.02285 0.04856 Eigenvalues --- 0.05111 0.06474 0.07267 0.09687 0.10359 Eigenvalues --- 0.10888 0.11357 0.13106 0.15896 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.17727 0.21871 0.22242 0.23517 0.24326 Eigenvalues --- 0.24681 0.24769 0.24965 0.24993 0.25034 Eigenvalues --- 0.28890 0.30487 0.31527 0.31739 0.34101 Eigenvalues --- 0.34369 0.34386 0.34691 0.35100 0.35617 Eigenvalues --- 0.35659 0.35930 0.41769 0.42617 0.43094 Eigenvalues --- 0.46121 0.46463 0.46546 0.47839 0.53080 Eigenvalues --- 0.53309 0.54086 1.03791 RFO step: Lambda=-6.49169863D-04 EMin= 5.26744772D-03 Quartic linear search produced a step of 0.07695. Iteration 1 RMS(Cart)= 0.03905960 RMS(Int)= 0.00073905 Iteration 2 RMS(Cart)= 0.00091486 RMS(Int)= 0.00006397 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00006397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84191 0.00078 0.00010 0.00270 0.00280 2.84470 R2 2.87538 0.00021 0.00020 0.00090 0.00109 2.87647 R3 2.05884 -0.00008 -0.00006 -0.00030 -0.00036 2.05848 R4 2.07098 0.00010 0.00002 0.00032 0.00034 2.07132 R5 2.70983 0.00125 0.00090 0.00408 0.00497 2.71480 R6 2.54834 0.00102 -0.00048 0.00163 0.00116 2.54950 R7 2.60788 -0.00106 -0.00045 -0.00240 -0.00288 2.60500 R8 2.04923 -0.00068 -0.00002 -0.00207 -0.00209 2.04714 R9 2.62983 0.00206 0.00014 0.00505 0.00517 2.63500 R10 2.04148 0.00001 0.00014 0.00015 0.00029 2.04176 R11 2.82707 0.00030 -0.00044 0.00054 0.00010 2.82717 R12 2.44160 0.00205 -0.00107 0.00290 0.00183 2.44343 R13 2.81015 -0.00385 -0.00085 -0.00917 -0.01000 2.80015 R14 3.75603 0.00053 -0.00235 0.00124 -0.00111 3.75492 R15 2.07718 -0.00355 0.00473 -0.01745 -0.01272 2.06447 R16 2.04795 -0.00032 -0.00000 -0.00097 -0.00097 2.04698 R17 2.74414 0.00202 0.00074 0.00588 0.00662 2.75076 R18 2.04984 -0.00010 -0.00008 -0.00038 -0.00046 2.04939 R19 2.05865 -0.00015 -0.00007 -0.00054 -0.00061 2.05804 R20 2.05850 -0.00009 -0.00009 -0.00038 -0.00047 2.05802 R21 2.27686 0.00195 0.00020 0.00220 0.00240 2.27926 R22 2.52620 -0.00170 -0.00062 -0.00403 -0.00465 2.52156 R23 1.83767 -0.00001 -0.00003 -0.00004 -0.00007 1.83760 A1 1.92860 0.00129 -0.00082 0.00575 0.00491 1.93351 A2 1.95312 -0.00032 -0.00006 -0.00329 -0.00334 1.94977 A3 1.93179 -0.00012 -0.00010 0.00331 0.00319 1.93498 A4 1.93107 -0.00089 0.00056 -0.00801 -0.00745 1.92362 A5 1.86113 -0.00019 0.00005 0.00232 0.00234 1.86347 A6 1.85468 0.00017 0.00044 -0.00004 0.00040 1.85508 A7 2.08418 -0.00045 -0.00106 -0.00264 -0.00375 2.08043 A8 2.14034 -0.00001 0.00077 0.00094 0.00167 2.14200 A9 2.05768 0.00047 0.00025 0.00247 0.00268 2.06036 A10 2.17377 -0.00097 0.00026 -0.00323 -0.00302 2.17076 A11 2.05851 0.00021 -0.00034 -0.00041 -0.00074 2.05777 A12 2.05090 0.00076 0.00009 0.00364 0.00374 2.05465 A13 2.07925 0.00011 -0.00041 0.00102 0.00058 2.07983 A14 2.09217 -0.00016 0.00020 -0.00124 -0.00103 2.09114 A15 2.11177 0.00005 0.00021 0.00022 0.00044 2.11221 A16 2.09634 -0.00042 -0.00043 -0.00248 -0.00292 2.09342 A17 2.20068 -0.00149 0.00014 -0.00599 -0.00586 2.19482 A18 1.98570 0.00192 0.00026 0.00871 0.00896 1.99466 A19 2.02373 0.00068 0.00137 0.00372 0.00493 2.02866 A20 1.89920 0.00004 -0.00071 0.00010 -0.00059 1.89861 A21 1.88712 0.00089 0.00121 0.01225 0.01309 1.90021 A22 1.87607 -0.00034 0.00026 -0.00200 -0.00171 1.87436 A23 1.92950 -0.00053 0.00524 0.00315 0.00811 1.93760 A24 1.83929 -0.00091 -0.00811 -0.01996 -0.02799 1.81130 A25 2.13559 0.00012 -0.00099 -0.00163 -0.00262 2.13297 A26 2.12523 -0.00031 0.00125 -0.00012 0.00106 2.12629 A27 2.02229 0.00019 -0.00026 0.00196 0.00163 2.02392 A28 2.12575 -0.00079 -0.00020 -0.00353 -0.00373 2.12202 A29 1.82899 -0.00018 -0.00030 -0.00156 -0.00187 1.82712 A30 1.91461 -0.00001 -0.00053 -0.00048 -0.00101 1.91360 A31 1.91090 0.00024 -0.00069 0.00110 0.00041 1.91131 A32 1.93014 0.00003 0.00049 0.00045 0.00093 1.93108 A33 1.92863 -0.00001 0.00048 0.00039 0.00087 1.92950 A34 1.94691 -0.00008 0.00048 0.00003 0.00051 1.94742 A35 2.15612 0.00070 -0.00059 0.00272 0.00195 2.15807 A36 1.94972 -0.00010 0.00044 0.00029 0.00055 1.95027 A37 2.17689 -0.00060 0.00013 -0.00199 -0.00204 2.17484 A38 1.89898 -0.00016 0.00035 -0.00079 -0.00044 1.89854 D1 1.07284 0.00005 -0.00661 -0.04521 -0.05182 1.02102 D2 -2.01986 -0.00028 -0.00565 -0.06425 -0.06989 -2.08975 D3 -3.04999 -0.00038 -0.00654 -0.05374 -0.06027 -3.11026 D4 0.14050 -0.00071 -0.00557 -0.07278 -0.07835 0.06215 D5 -0.98481 -0.00045 -0.00609 -0.05373 -0.05983 -1.04464 D6 2.20568 -0.00078 -0.00512 -0.07277 -0.07791 2.12778 D7 -0.31968 -0.00003 -0.00062 0.01197 0.01135 -0.30832 D8 2.85310 -0.00037 -0.00000 -0.02290 -0.02293 2.83017 D9 -2.49269 0.00009 -0.00036 0.01780 0.01745 -2.47524 D10 0.68008 -0.00025 0.00026 -0.01707 -0.01682 0.66326 D11 1.78082 0.00044 -0.00119 0.02063 0.01946 1.80028 D12 -1.32959 0.00011 -0.00057 -0.01425 -0.01482 -1.34441 D13 -3.09395 -0.00009 0.00066 -0.00436 -0.00371 -3.09766 D14 0.04686 0.00005 0.00155 -0.00034 0.00121 0.04807 D15 0.00105 0.00021 -0.00025 0.01375 0.01350 0.01455 D16 -3.14133 0.00035 0.00064 0.01777 0.01843 -3.12290 D17 3.09727 0.00022 -0.00222 0.01616 0.01394 3.11121 D18 -0.02984 -0.00016 -0.00208 -0.00136 -0.00345 -0.03329 D19 0.00387 -0.00008 -0.00124 -0.00247 -0.00377 0.00010 D20 -3.12323 -0.00046 -0.00111 -0.01999 -0.02116 3.13879 D21 -0.00173 -0.00002 0.00048 -0.00437 -0.00385 -0.00559 D22 3.13796 -0.00002 0.00027 -0.00421 -0.00390 3.13407 D23 3.14064 -0.00015 -0.00041 -0.00837 -0.00877 3.13187 D24 -0.00285 -0.00016 -0.00061 -0.00821 -0.00881 -0.01166 D25 -0.00241 -0.00028 0.00076 -0.01551 -0.01470 -0.01712 D26 3.10446 -0.00008 -0.00132 -0.00616 -0.00747 3.09699 D27 3.14109 -0.00028 0.00096 -0.01567 -0.01466 3.12644 D28 -0.03521 -0.00008 -0.00111 -0.00632 -0.00743 -0.04264 D29 0.00672 0.00039 -0.00202 0.02489 0.02282 0.02953 D30 -2.10972 0.00034 -0.00276 0.02485 0.02209 -2.08763 D31 2.18414 0.00092 0.00658 0.04186 0.04850 2.23264 D32 -3.10423 0.00027 -0.00019 0.01688 0.01664 -3.08759 D33 1.06253 0.00022 -0.00093 0.01684 0.01590 1.07843 D34 -0.92680 0.00080 0.00841 0.03385 0.04231 -0.88448 D35 0.02244 -0.00003 0.00107 -0.00243 -0.00135 0.02109 D36 3.13122 0.00012 -0.00090 0.00624 0.00533 3.13656 D37 -0.00757 -0.00020 0.00231 -0.01578 -0.01342 -0.02099 D38 3.12034 0.00015 0.00219 0.00076 0.00301 3.12334 D39 2.12118 0.00005 0.00250 -0.01468 -0.01217 2.10901 D40 -1.03410 0.00040 0.00238 0.00186 0.00426 -1.02984 D41 -2.16305 -0.00150 -0.00417 -0.03785 -0.04215 -2.20521 D42 0.96485 -0.00115 -0.00429 -0.02131 -0.02572 0.93913 D43 -3.13618 -0.00001 -0.00012 -0.00218 -0.00230 -3.13848 D44 -1.06373 -0.00007 0.00002 -0.00276 -0.00274 -1.06646 D45 1.07815 -0.00002 -0.00018 -0.00232 -0.00249 1.07566 D46 3.09521 0.00024 -0.00033 0.02024 0.01987 3.11509 D47 -0.01475 -0.00013 0.00031 -0.01523 -0.01488 -0.02964 Item Value Threshold Converged? Maximum Force 0.003845 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.148882 0.001800 NO RMS Displacement 0.039054 0.001200 NO Predicted change in Energy=-3.521089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088999 -0.001702 -0.067431 2 6 0 -0.125502 0.036587 1.436991 3 6 0 1.108824 -0.021743 2.169715 4 6 0 1.197104 -0.044290 3.545206 5 6 0 0.026733 -0.002332 4.302027 6 6 0 -1.301307 0.088351 3.619144 7 6 0 -1.277286 0.089127 2.137564 8 1 0 -2.242197 0.137190 1.647672 9 35 0 -2.206293 1.759443 4.199396 10 1 0 -1.949428 -0.704318 4.000072 11 8 0 -0.041564 -0.063572 5.591777 12 6 0 1.155062 -0.161869 6.414766 13 1 0 0.785697 -0.198467 7.433758 14 1 0 1.694446 -1.075467 6.168857 15 1 0 1.773840 0.721533 6.263887 16 1 0 2.166020 -0.095753 4.020535 17 1 0 2.032947 -0.045981 1.604961 18 6 0 0.591621 -1.271381 -0.559017 19 8 0 1.296969 -1.962575 0.133432 20 8 0 0.307759 -1.520641 -1.838777 21 1 0 0.781710 -2.323952 -2.113826 22 1 0 -1.086589 0.081106 -0.496999 23 1 0 0.488051 0.840885 -0.465535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505352 0.000000 3 C 2.537717 1.436610 0.000000 4 C 3.834974 2.490060 1.378505 0.000000 5 C 4.370991 2.869342 2.391245 1.394384 0.000000 6 C 3.881835 2.479313 2.814551 2.503022 1.496075 7 C 2.506448 1.349137 2.388902 2.849889 2.528583 8 H 2.756290 2.129532 3.395164 3.932221 3.494726 9 Br 5.078423 3.863781 4.275772 3.906984 2.846188 10 H 4.527632 3.231877 3.628915 3.247030 2.118767 11 O 5.659745 4.156841 3.610492 2.392305 1.293008 12 C 6.602441 5.143683 4.247614 2.872275 2.400468 13 H 7.554578 6.070153 5.276911 3.913293 3.228349 14 H 6.574568 5.190321 4.176891 2.862554 2.723590 15 H 6.639189 5.232168 4.213899 2.882765 2.724933 16 H 4.669628 3.455906 2.132762 1.080455 2.159749 17 H 2.702131 2.166549 1.083300 2.112626 3.361691 18 C 1.522164 2.491805 3.045501 4.326317 5.055624 19 O 2.409621 2.778370 2.819340 3.915354 4.778414 20 O 2.366909 3.652852 4.353896 5.653125 6.331960 21 H 3.215386 4.359297 4.874002 6.115068 6.864625 22 H 1.089298 2.160089 3.455688 4.644395 4.927180 23 H 1.096096 2.154750 2.841484 4.168014 4.863484 6 7 8 9 10 6 C 0.000000 7 C 1.481776 0.000000 8 H 2.185031 1.083216 0.000000 9 Br 1.987018 2.811434 3.023952 0.000000 10 H 1.092470 2.133135 2.515479 2.485121 0.000000 11 O 2.345488 3.671773 4.520957 3.154070 2.565935 12 C 3.729861 4.926843 5.861398 4.460719 3.970247 13 H 4.357652 5.691071 6.539082 4.821464 4.418936 14 H 4.102443 5.141867 6.116274 5.208767 4.256665 15 H 4.105133 5.170673 6.146499 4.602264 4.584827 16 H 3.495335 3.928883 5.011698 4.752985 4.160250 17 H 3.897721 3.355528 4.279280 5.287892 4.693536 18 C 4.784253 3.551808 3.857989 6.297357 5.250122 19 O 4.807029 3.853935 4.384933 6.531334 5.203192 20 O 5.913278 4.573293 4.626663 7.317031 6.312958 21 H 6.559353 5.304406 5.417573 8.090676 6.889272 22 H 4.121746 2.641467 2.436840 5.111426 4.645969 23 H 4.522468 3.233834 3.523505 5.464871 5.317011 11 12 13 14 15 11 O 0.000000 12 C 1.455640 0.000000 13 H 2.023722 1.084489 0.000000 14 H 2.090618 1.089068 1.787437 0.000000 15 H 2.088975 1.089059 1.786456 1.801263 0.000000 16 H 2.709847 2.599760 3.683197 2.407802 2.419585 17 H 4.494287 4.890638 5.962698 4.690797 4.728827 18 C 6.300159 7.083935 8.066801 6.820476 7.205649 19 O 5.932235 6.535889 7.527831 6.113207 6.709271 20 O 7.580120 8.407447 9.378512 8.138997 8.534044 21 H 8.072386 8.806297 9.781312 8.425831 8.969134 22 H 6.179498 7.270250 8.153559 7.314742 7.368974 23 H 6.147322 6.984910 7.972934 7.010203 6.852198 16 17 18 19 20 16 H 0.000000 17 H 2.419748 0.000000 18 C 4.983285 2.874340 0.000000 19 O 4.398846 2.525944 1.206131 0.000000 20 O 6.309911 4.124346 1.334351 2.250211 0.000000 21 H 6.671699 4.536972 1.887185 2.333721 0.972414 22 H 5.569457 3.763760 2.156259 3.202409 2.512005 23 H 4.880337 2.731335 2.116869 2.978674 2.737719 21 22 23 21 H 0.000000 22 H 3.448039 0.000000 23 H 3.580404 1.748641 0.000000 Stoichiometry C9H10BrO3(1+) Framework group C1[X(C9H10BrO3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.708950 -0.875485 -0.503996 2 6 0 1.348069 -0.277809 -0.265521 3 6 0 1.066178 1.042025 -0.757886 4 6 0 -0.122939 1.709967 -0.557555 5 6 0 -1.140600 1.084836 0.162087 6 6 0 -0.941129 -0.302121 0.686304 7 6 0 0.381798 -0.916758 0.426024 8 1 0 0.527607 -1.914131 0.822688 9 35 0 -2.316715 -1.492308 -0.113358 10 1 0 -1.175453 -0.313753 1.753285 11 8 0 -2.283679 1.608256 0.464198 12 6 0 -2.641938 2.953890 0.040160 13 1 0 -3.638252 3.111559 0.438424 14 1 0 -1.940682 3.670545 0.465265 15 1 0 -2.653134 3.001519 -1.047799 16 1 0 -0.253449 2.705761 -0.955983 17 1 0 1.837333 1.545839 -1.328001 18 6 0 3.797202 0.001574 0.098879 19 8 0 3.630996 1.155722 0.407215 20 8 0 4.944487 -0.664072 0.244295 21 1 0 5.613266 -0.059333 0.608456 22 1 0 2.779370 -1.887996 -0.108478 23 1 0 2.920428 -0.949178 -1.576970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9707789 0.3086350 0.2435799 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 465 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 684 primitive gaussians, 465 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1077.5733088817 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 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= 437 RedAO= T EigKep= 1.20D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262040/Gau-1013400.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 0.002130 0.000106 0.001978 Ang= 0.33 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) = -3148.69742361 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 0.001518583 0.000292611 0.000133859 2 6 -0.000048992 0.000288671 -0.000497384 3 6 0.000899327 -0.000028922 -0.000045207 4 6 -0.000181093 0.000504536 -0.000165045 5 6 -0.000333502 -0.000158954 -0.000856198 6 6 0.001802718 -0.002152106 -0.001163204 7 6 -0.000034516 0.000171239 0.001725260 8 1 0.000139010 -0.000523561 -0.000292809 9 35 -0.000412792 0.002398694 0.000475579 10 1 -0.000614130 0.000164208 0.000008703 11 8 -0.000766742 -0.000619733 0.000454642 12 6 0.000508287 0.000005676 0.000274990 13 1 -0.000089384 0.000022241 -0.000002874 14 1 -0.000068920 0.000004605 -0.000020505 15 1 -0.000047554 -0.000002526 -0.000004324 16 1 -0.000170165 0.000140092 -0.000031743 17 1 -0.000295614 0.000282720 0.000094666 18 6 -0.003656642 -0.001157933 0.000542804 19 8 0.001366755 -0.000098107 -0.000315755 20 8 0.000915176 0.000637819 -0.000206175 21 1 0.000085166 -0.000053408 -0.000061307 22 1 -0.000027767 -0.000648935 -0.000239443 23 1 -0.000487207 0.000531074 0.000191470 ------------------------------------------------------------------- Cartesian Forces: Max 0.003656642 RMS 0.000807466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002344291 RMS 0.000471060 Search for a local minimum. Step number 6 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.88D-04 DEPred=-3.52D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 1.5523D+00 6.1249D-01 Trust test= 1.10D+00 RLast= 2.04D-01 DXMaxT set to 9.23D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00427 0.00538 0.01340 0.01408 0.01590 Eigenvalues --- 0.01723 0.02154 0.02179 0.02198 0.02209 Eigenvalues --- 0.02228 0.02257 0.02285 0.02298 0.04781 Eigenvalues --- 0.05424 0.06461 0.07765 0.09745 0.10362 Eigenvalues --- 0.10899 0.11373 0.13288 0.15896 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16036 Eigenvalues --- 0.17837 0.21575 0.22215 0.23560 0.24291 Eigenvalues --- 0.24661 0.24932 0.24973 0.25015 0.26409 Eigenvalues --- 0.29844 0.30483 0.31591 0.32064 0.34099 Eigenvalues --- 0.34368 0.34385 0.34696 0.35101 0.35567 Eigenvalues --- 0.35657 0.35934 0.41079 0.42692 0.42995 Eigenvalues --- 0.46081 0.46504 0.47013 0.47226 0.53201 Eigenvalues --- 0.53328 0.53717 1.03517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-6.19747556D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.98038 -0.98038 Iteration 1 RMS(Cart)= 0.06470903 RMS(Int)= 0.00188836 Iteration 2 RMS(Cart)= 0.00291368 RMS(Int)= 0.00034524 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00034523 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84470 -0.00004 0.00274 -0.00038 0.00237 2.84707 R2 2.87647 -0.00000 0.00107 0.00011 0.00118 2.87765 R3 2.05848 0.00007 -0.00036 0.00020 -0.00016 2.05832 R4 2.07132 0.00008 0.00033 0.00025 0.00058 2.07190 R5 2.71480 0.00031 0.00487 0.00140 0.00627 2.72107 R6 2.54950 -0.00000 0.00113 -0.00089 0.00029 2.54979 R7 2.60500 0.00019 -0.00282 0.00037 -0.00249 2.60251 R8 2.04714 -0.00031 -0.00205 -0.00075 -0.00281 2.04433 R9 2.63500 0.00023 0.00507 0.00014 0.00516 2.64017 R10 2.04176 -0.00017 0.00028 -0.00044 -0.00015 2.04161 R11 2.82717 -0.00093 0.00010 -0.00247 -0.00238 2.82479 R12 2.44343 0.00075 0.00179 -0.00003 0.00177 2.44520 R13 2.80015 -0.00125 -0.00980 -0.00234 -0.01210 2.78805 R14 3.75492 0.00234 -0.00109 0.00574 0.00465 3.75957 R15 2.06447 0.00025 -0.01247 0.00704 -0.00542 2.05905 R16 2.04698 -0.00001 -0.00095 0.00007 -0.00088 2.04610 R17 2.75076 0.00039 0.00649 0.00118 0.00767 2.75843 R18 2.04939 0.00003 -0.00045 0.00005 -0.00040 2.04899 R19 2.05804 -0.00003 -0.00060 -0.00013 -0.00073 2.05731 R20 2.05802 -0.00003 -0.00046 -0.00016 -0.00062 2.05740 R21 2.27926 0.00067 0.00235 0.00068 0.00303 2.28229 R22 2.52156 -0.00007 -0.00455 -0.00034 -0.00490 2.51666 R23 1.83760 0.00010 -0.00007 0.00020 0.00013 1.83773 A1 1.93351 0.00129 0.00482 0.00558 0.01034 1.94384 A2 1.94977 -0.00003 -0.00328 -0.00084 -0.00410 1.94567 A3 1.93498 -0.00069 0.00313 -0.00284 0.00017 1.93515 A4 1.92362 -0.00110 -0.00730 -0.00821 -0.01548 1.90814 A5 1.86347 0.00036 0.00229 0.00714 0.00936 1.87282 A6 1.85508 0.00012 0.00039 -0.00084 -0.00041 1.85467 A7 2.08043 0.00082 -0.00368 0.00291 -0.00089 2.07954 A8 2.14200 -0.00062 0.00163 -0.00202 -0.00051 2.14149 A9 2.06036 -0.00020 0.00263 -0.00069 0.00179 2.06215 A10 2.17076 -0.00051 -0.00296 -0.00147 -0.00453 2.16623 A11 2.05777 0.00017 -0.00072 0.00015 -0.00053 2.05725 A12 2.05465 0.00034 0.00367 0.00132 0.00503 2.05968 A13 2.07983 0.00015 0.00057 0.00063 0.00104 2.08087 A14 2.09114 -0.00003 -0.00101 0.00011 -0.00081 2.09033 A15 2.11221 -0.00013 0.00043 -0.00074 -0.00023 2.11199 A16 2.09342 -0.00006 -0.00287 -0.00034 -0.00336 2.09006 A17 2.19482 0.00061 -0.00575 0.00380 -0.00191 2.19291 A18 1.99466 -0.00056 0.00878 -0.00334 0.00548 2.00013 A19 2.02866 0.00017 0.00484 0.00015 0.00464 2.03330 A20 1.89861 -0.00051 -0.00058 -0.00546 -0.00592 1.89269 A21 1.90021 0.00030 0.01283 0.00423 0.01670 1.91692 A22 1.87436 -0.00001 -0.00167 -0.00148 -0.00305 1.87131 A23 1.93760 -0.00029 0.00795 0.00414 0.01166 1.94926 A24 1.81130 0.00035 -0.02744 -0.00226 -0.02959 1.78171 A25 2.13297 0.00044 -0.00257 0.00124 -0.00139 2.13158 A26 2.12629 -0.00056 0.00104 -0.00209 -0.00113 2.12516 A27 2.02392 0.00012 0.00160 0.00085 0.00237 2.02630 A28 2.12202 0.00020 -0.00365 0.00125 -0.00241 2.11962 A29 1.82712 -0.00013 -0.00183 -0.00109 -0.00292 1.82420 A30 1.91360 -0.00006 -0.00099 -0.00091 -0.00190 1.91170 A31 1.91131 -0.00001 0.00040 -0.00095 -0.00055 1.91076 A32 1.93108 0.00007 0.00091 0.00089 0.00180 1.93288 A33 1.92950 0.00004 0.00085 0.00070 0.00155 1.93105 A34 1.94742 0.00007 0.00050 0.00117 0.00167 1.94909 A35 2.15807 0.00072 0.00191 0.00241 0.00232 2.16038 A36 1.95027 -0.00028 0.00054 -0.00063 -0.00208 1.94820 A37 2.17484 -0.00043 -0.00200 -0.00138 -0.00536 2.16948 A38 1.89854 0.00003 -0.00043 0.00077 0.00034 1.89888 D1 1.02102 0.00046 -0.05080 -0.00261 -0.05340 0.96762 D2 -2.08975 0.00026 -0.06852 -0.01053 -0.07903 -2.16878 D3 -3.11026 -0.00004 -0.05909 -0.00978 -0.06887 3.10405 D4 0.06215 -0.00024 -0.07681 -0.01770 -0.09451 -0.03235 D5 -1.04464 -0.00037 -0.05866 -0.01325 -0.07193 -1.11657 D6 2.12778 -0.00056 -0.07638 -0.02117 -0.09756 2.03022 D7 -0.30832 -0.00053 0.01113 -0.05305 -0.04198 -0.35030 D8 2.83017 0.00072 -0.02248 0.08830 0.06578 2.89596 D9 -2.47524 -0.00062 0.01711 -0.05007 -0.03297 -2.50821 D10 0.66326 0.00062 -0.01649 0.09128 0.07478 0.73804 D11 1.80028 -0.00040 0.01908 -0.04884 -0.02971 1.77056 D12 -1.34441 0.00084 -0.01453 0.09250 0.07805 -1.26637 D13 -3.09766 0.00007 -0.00364 0.00540 0.00170 -3.09596 D14 0.04807 0.00009 0.00119 0.00494 0.00614 0.05421 D15 0.01455 0.00025 0.01324 0.01292 0.02613 0.04068 D16 -3.12290 0.00027 0.01807 0.01246 0.03056 -3.09234 D17 3.11121 0.00007 0.01367 0.00231 0.01594 3.12715 D18 -0.03329 0.00001 -0.00338 0.00246 -0.00091 -0.03420 D19 0.00010 -0.00014 -0.00369 -0.00558 -0.00940 -0.00930 D20 3.13879 -0.00020 -0.02074 -0.00543 -0.02626 3.11254 D21 -0.00559 -0.00005 -0.00378 -0.00401 -0.00769 -0.01328 D22 3.13407 -0.00006 -0.00382 -0.00390 -0.00759 3.12647 D23 3.13187 -0.00006 -0.00860 -0.00355 -0.01214 3.11973 D24 -0.01166 -0.00008 -0.00864 -0.00345 -0.01204 -0.02371 D25 -0.01712 -0.00026 -0.01441 -0.01157 -0.02581 -0.04293 D26 3.09699 -0.00013 -0.00733 -0.00607 -0.01333 3.08366 D27 3.12644 -0.00024 -0.01437 -0.01168 -0.02591 3.10053 D28 -0.04264 -0.00012 -0.00728 -0.00617 -0.01342 -0.05606 D29 0.02953 0.00035 0.02237 0.01762 0.03994 0.06948 D30 -2.08763 0.00065 0.02165 0.02374 0.04538 -2.04225 D31 2.23264 0.00035 0.04754 0.02703 0.07472 2.30736 D32 -3.08759 0.00022 0.01631 0.01261 0.02888 -3.05871 D33 1.07843 0.00053 0.01559 0.01873 0.03431 1.11275 D34 -0.88448 0.00022 0.04148 0.02202 0.06366 -0.82083 D35 0.02109 -0.00002 -0.00133 -0.00096 -0.00228 0.01881 D36 3.13656 0.00010 0.00523 0.00430 0.00953 -3.13710 D37 -0.02099 -0.00015 -0.01316 -0.00885 -0.02200 -0.04299 D38 3.12334 -0.00009 0.00295 -0.00899 -0.00603 3.11731 D39 2.10901 -0.00072 -0.01194 -0.01703 -0.02896 2.08005 D40 -1.02984 -0.00066 0.00417 -0.01717 -0.01300 -1.04284 D41 -2.20521 -0.00045 -0.04133 -0.01844 -0.05984 -2.26505 D42 0.93913 -0.00039 -0.02522 -0.01858 -0.04388 0.89525 D43 -3.13848 -0.00001 -0.00225 -0.00087 -0.00312 3.14158 D44 -1.06646 -0.00003 -0.00268 -0.00087 -0.00355 -1.07002 D45 1.07566 0.00001 -0.00245 -0.00063 -0.00307 1.07259 D46 3.11509 -0.00068 0.01948 -0.07410 -0.05439 3.06070 D47 -0.02964 0.00058 -0.01459 0.06887 0.05405 0.02442 Item Value Threshold Converged? Maximum Force 0.002344 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.266514 0.001800 NO RMS Displacement 0.064401 0.001200 NO Predicted change in Energy=-3.369669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134511 -0.051048 -0.059233 2 6 0 -0.156587 0.003269 1.446230 3 6 0 1.088220 -0.047676 2.168214 4 6 0 1.184525 -0.057395 3.541996 5 6 0 0.017561 0.000237 4.308030 6 6 0 -1.308930 0.126868 3.630638 7 6 0 -1.300831 0.092494 2.155690 8 1 0 -2.267262 0.161234 1.672331 9 35 0 -2.131197 1.854771 4.174929 10 1 0 -2.007113 -0.599000 4.046434 11 8 0 -0.040750 -0.062172 5.599150 12 6 0 1.166405 -0.181856 6.411044 13 1 0 0.804963 -0.210851 7.432895 14 1 0 1.684536 -1.105543 6.158913 15 1 0 1.798686 0.690108 6.252191 16 1 0 2.156215 -0.110938 4.011208 17 1 0 2.005018 -0.072140 1.594449 18 6 0 0.604993 -1.284727 -0.559288 19 8 0 1.390566 -1.913475 0.108679 20 8 0 0.376085 -1.503372 -1.852880 21 1 0 0.922743 -2.252507 -2.145607 22 1 0 -1.141845 -0.041980 -0.473458 23 1 0 0.376130 0.825879 -0.474381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506604 0.000000 3 C 2.540985 1.439931 0.000000 4 C 3.835199 2.488875 1.377188 0.000000 5 C 4.370211 2.867095 2.393202 1.397117 0.000000 6 C 3.876347 2.472814 2.813445 2.501825 1.494815 7 C 2.507347 1.349292 2.393192 2.849791 2.525715 8 H 2.755359 2.128620 3.398352 3.931702 3.491882 9 Br 5.054407 3.843559 4.243919 3.879561 2.841508 10 H 4.545701 3.247805 3.662342 3.276331 2.127632 11 O 5.659171 4.155051 3.611939 2.394411 1.293943 12 C 6.601059 5.141397 4.245671 2.871804 2.403263 13 H 7.552492 6.067173 5.274820 3.912379 3.229449 14 H 6.564010 5.179631 4.171373 2.863019 2.725312 15 H 6.642337 5.233747 4.210457 2.877692 2.725453 16 H 4.671135 3.455605 2.131019 1.080373 2.162014 17 H 2.704199 2.167992 1.081815 2.113378 3.364334 18 C 1.522788 2.502207 3.033657 4.320039 5.068234 19 O 2.413024 2.802968 2.795408 3.908344 4.814768 20 O 2.363709 3.665765 4.335365 5.643502 6.351865 21 H 3.212034 4.376616 4.847444 6.102120 6.895189 22 H 1.089214 2.158236 3.457117 4.640702 4.920227 23 H 1.096405 2.156206 2.872888 4.191058 4.866386 6 7 8 9 10 6 C 0.000000 7 C 1.475371 0.000000 8 H 2.180493 1.082750 0.000000 9 Br 1.989478 2.805789 3.024827 0.000000 10 H 1.089601 2.133521 2.506392 2.460264 0.000000 11 O 2.349267 3.670034 4.519643 3.173806 2.562361 12 C 3.735405 4.926517 5.862012 4.474621 3.979523 13 H 4.363457 5.689929 6.539198 4.847903 4.418885 14 H 4.107536 5.135514 6.111534 5.221059 4.283389 15 H 4.104517 5.171603 6.147094 4.595153 4.583805 16 H 3.494083 3.928804 5.011144 4.719397 4.191985 17 H 3.894601 3.357191 4.279357 5.242149 4.731490 18 C 4.817798 3.591658 3.914175 6.305235 5.339100 19 O 4.884104 3.931639 4.486549 6.567867 5.364512 20 O 5.963717 4.628981 4.710128 7.341530 6.426463 21 H 6.633761 5.380006 5.529821 8.132985 7.046951 22 H 4.110965 2.637381 2.431516 5.117029 4.635557 23 H 4.492129 3.204266 3.469531 5.381579 5.305459 11 12 13 14 15 11 O 0.000000 12 C 1.459698 0.000000 13 H 2.024835 1.084278 0.000000 14 H 2.092503 1.088682 1.788058 0.000000 15 H 2.091868 1.088731 1.786973 1.801692 0.000000 16 H 2.711198 2.596915 3.680191 2.413370 2.406555 17 H 4.496987 4.890286 5.962115 4.690944 4.724209 18 C 6.311734 7.079339 8.066485 6.806742 7.191740 19 O 5.968356 6.539768 7.542281 6.111015 6.684905 20 O 7.601550 8.406156 9.385103 8.127677 8.516298 21 H 8.105995 8.807000 9.794382 8.417892 8.941435 22 H 6.171661 7.262504 8.144262 7.287520 7.376790 23 H 6.152252 7.003510 7.986471 7.031565 6.876691 16 17 18 19 20 16 H 0.000000 17 H 2.421794 0.000000 18 C 4.967243 2.840602 0.000000 19 O 4.366359 2.444500 1.207737 0.000000 20 O 6.284526 4.072582 1.331760 2.246123 0.000000 21 H 6.634315 4.462436 1.885198 2.327145 0.972485 22 H 5.567242 3.765621 2.145514 3.202262 2.518449 23 H 4.915978 2.782045 2.124676 2.978775 2.706598 21 22 23 21 H 0.000000 22 H 3.456159 0.000000 23 H 3.545172 1.748551 0.000000 Stoichiometry C9H10BrO3(1+) Framework group C1[X(C9H10BrO3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.695351 -0.916362 -0.399813 2 6 0 1.336505 -0.301450 -0.187027 3 6 0 1.066667 1.006757 -0.724783 4 6 0 -0.118577 1.685316 -0.547577 5 6 0 -1.146370 1.083717 0.182939 6 6 0 -0.967042 -0.302744 0.712126 7 6 0 0.353469 -0.924209 0.495908 8 1 0 0.483843 -1.919328 0.902220 9 35 0 -2.320652 -1.483090 -0.143765 10 1 0 -1.262508 -0.339445 1.760259 11 8 0 -2.282432 1.629372 0.476045 12 6 0 -2.616968 2.978333 0.029830 13 1 0 -3.612389 3.155219 0.421632 14 1 0 -1.905626 3.687500 0.449713 15 1 0 -2.621622 3.010043 -1.058429 16 1 0 -0.240581 2.671534 -0.971482 17 1 0 1.841586 1.482267 -1.311055 18 6 0 3.803331 -0.003395 0.107885 19 8 0 3.666230 1.182954 0.287903 20 8 0 4.964924 -0.647711 0.203501 21 1 0 5.655528 -0.012469 0.458960 22 1 0 2.775140 -1.886398 0.089114 23 1 0 2.881474 -1.093485 -1.465688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9727064 0.3077659 0.2426478 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 465 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 684 primitive gaussians, 465 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1077.3084690334 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 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= 437 RedAO= T EigKep= 1.19D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262040/Gau-1013400.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 0.002940 0.000148 0.001586 Ang= 0.38 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) = -3148.69715552 A.U. after 13 cycles NFock= 13 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 -0.003160577 -0.003251362 0.001580840 2 6 0.001505054 0.000606571 -0.001043821 3 6 -0.001819830 0.000778886 -0.000796875 4 6 -0.001232895 0.000229627 0.001517929 5 6 0.002013386 -0.000134906 -0.001188006 6 6 0.000205726 -0.001630375 0.002545998 7 6 0.001150960 0.000161553 -0.001062220 8 1 -0.000211457 -0.000942887 -0.000385258 9 35 -0.000034850 0.004145926 0.000556256 10 1 0.000132682 -0.002295067 0.000079351 11 8 0.000021922 -0.000499876 -0.000136804 12 6 -0.001219439 0.000110348 -0.000569229 13 1 0.000002454 -0.000000562 0.000130461 14 1 0.000017821 -0.000098794 -0.000048170 15 1 -0.000038011 0.000109091 -0.000021757 16 1 -0.000173028 0.000135440 0.000103691 17 1 0.000311896 0.000008177 -0.000022675 18 6 0.010376380 0.007566842 -0.000908425 19 8 -0.004219669 -0.002630077 0.000893043 20 8 -0.003175176 -0.001952924 -0.001110907 21 1 -0.000141514 -0.000146097 0.000043552 22 1 -0.000697982 0.000737256 0.000079375 23 1 0.000386146 -0.001006789 -0.000236347 ------------------------------------------------------------------- Cartesian Forces: Max 0.010376380 RMS 0.002040260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003766938 RMS 0.000983773 Search for a local minimum. Step number 7 out of a maximum of 118 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= 2.68D-04 DEPred=-3.37D-04 R=-7.96D-01 Trust test=-7.96D-01 RLast= 3.04D-01 DXMaxT set to 4.61D-01 ITU= -1 1 1 1 0 1 0 Eigenvalues --- 0.00327 0.00580 0.01220 0.01406 0.01644 Eigenvalues --- 0.02151 0.02179 0.02197 0.02207 0.02225 Eigenvalues --- 0.02253 0.02285 0.02286 0.03934 0.05164 Eigenvalues --- 0.05365 0.06425 0.08182 0.09826 0.10376 Eigenvalues --- 0.10919 0.11519 0.13522 0.15890 0.15943 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16039 Eigenvalues --- 0.17865 0.21253 0.22244 0.23562 0.24257 Eigenvalues --- 0.24599 0.24903 0.24956 0.25023 0.26688 Eigenvalues --- 0.29773 0.30482 0.31620 0.32877 0.34127 Eigenvalues --- 0.34371 0.34388 0.34741 0.35105 0.35565 Eigenvalues --- 0.35669 0.35932 0.40873 0.42666 0.43138 Eigenvalues --- 0.45996 0.46503 0.47089 0.48039 0.53222 Eigenvalues --- 0.53330 0.54058 1.03503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.10445717D-03. EnCoef did 6 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.44022 0.31511 0.24467 Iteration 1 RMS(Cart)= 0.02187278 RMS(Int)= 0.00045314 Iteration 2 RMS(Cart)= 0.00056828 RMS(Int)= 0.00018003 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00018003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84707 -0.00033 -0.00201 0.00220 0.00019 2.84726 R2 2.87765 -0.00056 -0.00093 0.00036 -0.00057 2.87708 R3 2.05832 0.00062 0.00018 0.00057 0.00075 2.05907 R4 2.07190 -0.00054 -0.00041 0.00002 -0.00039 2.07151 R5 2.72107 -0.00084 -0.00473 0.00529 0.00057 2.72164 R6 2.54979 -0.00019 -0.00045 0.00088 0.00041 2.55020 R7 2.60251 0.00129 0.00210 -0.00143 0.00070 2.60320 R8 2.04433 0.00028 0.00208 -0.00281 -0.00072 2.04361 R9 2.64017 -0.00164 -0.00416 0.00428 0.00015 2.64032 R10 2.04161 -0.00012 0.00002 -0.00039 -0.00037 2.04124 R11 2.82479 -0.00147 0.00131 -0.00313 -0.00182 2.82297 R12 2.44520 -0.00057 -0.00144 0.00272 0.00129 2.44648 R13 2.78805 0.00171 0.00922 -0.01113 -0.00194 2.78611 R14 3.75957 0.00377 -0.00233 0.01137 0.00903 3.76860 R15 2.05905 0.00147 0.00615 -0.00521 0.00094 2.05998 R16 2.04610 0.00030 0.00073 -0.00068 0.00005 2.04615 R17 2.75843 -0.00131 -0.00591 0.00661 0.00069 2.75912 R18 2.04899 0.00012 0.00033 -0.00024 0.00010 2.04908 R19 2.05731 0.00010 0.00056 -0.00062 -0.00007 2.05724 R20 2.05740 0.00007 0.00046 -0.00051 -0.00005 2.05736 R21 2.28229 -0.00088 -0.00229 0.00285 0.00057 2.28286 R22 2.51666 0.00195 0.00388 -0.00345 0.00043 2.51709 R23 1.83773 0.00002 -0.00006 0.00018 0.00012 1.83785 A1 1.94384 0.00146 -0.00699 0.01501 0.00806 1.95190 A2 1.94567 -0.00064 0.00311 -0.00484 -0.00173 1.94394 A3 1.93515 -0.00006 -0.00087 -0.00011 -0.00091 1.93424 A4 1.90814 0.00013 0.01049 -0.01560 -0.00513 1.90301 A5 1.87282 -0.00114 -0.00581 0.00626 0.00049 1.87332 A6 1.85467 0.00016 0.00013 -0.00133 -0.00123 1.85344 A7 2.07954 0.00160 0.00142 0.00226 0.00375 2.08329 A8 2.14149 -0.00074 -0.00012 -0.00260 -0.00263 2.13885 A9 2.06215 -0.00086 -0.00166 0.00046 -0.00111 2.06103 A10 2.16623 0.00031 0.00327 -0.00506 -0.00173 2.16449 A11 2.05725 -0.00001 0.00047 0.00001 0.00046 2.05771 A12 2.05968 -0.00030 -0.00373 0.00503 0.00128 2.06096 A13 2.08087 0.00015 -0.00072 0.00151 0.00086 2.08173 A14 2.09033 0.00010 0.00071 -0.00068 -0.00001 2.09032 A15 2.11199 -0.00025 0.00002 -0.00083 -0.00085 2.11114 A16 2.09006 0.00027 0.00260 -0.00286 -0.00020 2.08986 A17 2.19291 0.00162 0.00251 -0.00025 0.00224 2.19514 A18 2.00013 -0.00189 -0.00526 0.00329 -0.00198 1.99815 A19 2.03330 -0.00028 -0.00380 0.00233 -0.00128 2.03201 A20 1.89269 -0.00091 0.00346 -0.00878 -0.00541 1.88729 A21 1.91692 -0.00031 -0.01255 0.01695 0.00466 1.92158 A22 1.87131 0.00009 0.00213 -0.00488 -0.00283 1.86847 A23 1.94926 -0.00005 -0.00851 0.00727 -0.00093 1.94833 A24 1.78171 0.00169 0.02341 -0.01704 0.00629 1.78800 A25 2.13158 0.00039 0.00142 0.00051 0.00195 2.13353 A26 2.12516 -0.00050 0.00037 -0.00378 -0.00334 2.12181 A27 2.02630 0.00012 -0.00173 0.00304 0.00138 2.02767 A28 2.11962 0.00056 0.00226 -0.00194 0.00032 2.11994 A29 1.82420 0.00009 0.00209 -0.00268 -0.00059 1.82361 A30 1.91170 -0.00004 0.00131 -0.00160 -0.00029 1.91141 A31 1.91076 -0.00013 0.00021 -0.00018 0.00003 1.91079 A32 1.93288 0.00001 -0.00124 0.00154 0.00031 1.93318 A33 1.93105 -0.00001 -0.00108 0.00117 0.00009 1.93114 A34 1.94909 0.00008 -0.00106 0.00144 0.00039 1.94948 A35 2.16038 0.00075 -0.00177 0.00758 0.00481 2.16520 A36 1.94820 -0.00060 0.00103 -0.00027 -0.00024 1.94795 A37 2.16948 0.00029 0.00350 -0.00195 0.00056 2.17003 A38 1.89888 -0.00000 -0.00008 -0.00011 -0.00019 1.89869 D1 0.96762 -0.00004 0.04257 -0.03321 0.00936 0.97698 D2 -2.16878 -0.00008 0.06134 -0.06085 0.00048 -2.16830 D3 3.10405 0.00071 0.05330 -0.04606 0.00725 3.11130 D4 -0.03235 0.00067 0.07207 -0.07370 -0.00163 -0.03398 D5 -1.11657 0.00047 0.05490 -0.05091 0.00401 -1.11256 D6 2.03022 0.00043 0.07367 -0.07855 -0.00487 2.02535 D7 -0.35030 0.00250 0.02072 0.04980 0.07063 -0.27967 D8 2.89596 -0.00199 -0.03121 -0.00454 -0.03580 2.86015 D9 -2.50821 0.00222 0.01419 0.05670 0.07097 -2.43724 D10 0.73804 -0.00227 -0.03775 0.00236 -0.03546 0.70259 D11 1.77056 0.00257 0.01187 0.06283 0.07474 1.84530 D12 -1.26637 -0.00192 -0.04006 0.00849 -0.03169 -1.29806 D13 -3.09596 0.00016 -0.00005 0.00461 0.00459 -3.09137 D14 0.05421 0.00003 -0.00373 0.00664 0.00289 0.05710 D15 0.04068 0.00019 -0.01793 0.03098 0.01307 0.05374 D16 -3.09234 0.00007 -0.02162 0.03301 0.01136 -3.08097 D17 3.12715 -0.00007 -0.01234 0.01731 0.00499 3.13214 D18 -0.03420 0.00016 0.00135 0.00306 0.00439 -0.02981 D19 -0.00930 -0.00011 0.00619 -0.01007 -0.00380 -0.01310 D20 3.11254 0.00012 0.01988 -0.02433 -0.00439 3.10814 D21 -0.01328 -0.00008 0.00525 -0.00974 -0.00457 -0.01784 D22 3.12647 -0.00010 0.00520 -0.00969 -0.00458 3.12189 D23 3.11973 0.00005 0.00894 -0.01179 -0.00286 3.11686 D24 -0.02371 0.00002 0.00890 -0.01175 -0.00288 -0.02659 D25 -0.04293 -0.00018 0.01805 -0.03045 -0.01253 -0.05546 D26 3.08366 -0.00017 0.00929 -0.01531 -0.00606 3.07760 D27 3.10053 -0.00015 0.01809 -0.03050 -0.01251 3.08802 D28 -0.05606 -0.00014 0.00933 -0.01536 -0.00605 -0.06211 D29 0.06948 0.00022 -0.02794 0.04826 0.02034 0.08982 D30 -2.04225 0.00100 -0.03081 0.05993 0.02912 -2.01313 D31 2.30736 -0.00036 -0.05369 0.07603 0.02223 2.32959 D32 -3.05871 0.00019 -0.02024 0.03475 0.01455 -3.04416 D33 1.11275 0.00097 -0.02310 0.04642 0.02332 1.13607 D34 -0.82083 -0.00040 -0.04599 0.06252 0.01643 -0.80439 D35 0.01881 0.00007 0.00161 -0.00225 -0.00065 0.01816 D36 -3.13710 0.00009 -0.00664 0.01216 0.00553 -3.13158 D37 -0.04299 -0.00009 0.01560 -0.02767 -0.01209 -0.05508 D38 3.11731 -0.00029 0.00264 -0.01410 -0.01147 3.10584 D39 2.08005 -0.00138 0.01919 -0.04134 -0.02215 2.05789 D40 -1.04284 -0.00159 0.00624 -0.02777 -0.02153 -1.06438 D41 -2.26505 0.00064 0.04381 -0.06059 -0.01673 -2.28177 D42 0.89525 0.00043 0.03086 -0.04702 -0.01611 0.87914 D43 3.14158 0.00000 0.00231 -0.00255 -0.00024 3.14134 D44 -1.07002 0.00005 0.00266 -0.00300 -0.00035 -1.07036 D45 1.07259 0.00003 0.00233 -0.00237 -0.00003 1.07255 D46 3.06070 0.00246 0.02558 0.03057 0.05592 3.11662 D47 0.02442 -0.00210 -0.02662 -0.02478 -0.05117 -0.02675 Item Value Threshold Converged? Maximum Force 0.003767 0.000450 NO RMS Force 0.000984 0.000300 NO Maximum Displacement 0.098747 0.001800 NO RMS Displacement 0.021944 0.001200 NO Predicted change in Energy=-5.687473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123094 -0.048242 -0.059379 2 6 0 -0.144202 0.004418 1.446259 3 6 0 1.099820 -0.024083 2.171421 4 6 0 1.190473 -0.038139 3.545919 5 6 0 0.020080 -0.002668 4.308209 6 6 0 -1.303988 0.121574 3.627769 7 6 0 -1.290592 0.082178 2.154011 8 1 0 -2.255494 0.137972 1.665894 9 35 0 -2.113645 1.864950 4.158959 10 1 0 -2.007572 -0.600322 4.042673 11 8 0 -0.044931 -0.077760 5.599017 12 6 0 1.158931 -0.190447 6.417435 13 1 0 0.791063 -0.232928 7.436570 14 1 0 1.689278 -1.105686 6.160099 15 1 0 1.781610 0.690438 6.270486 16 1 0 2.160733 -0.078005 4.018981 17 1 0 2.018294 -0.028526 1.600561 18 6 0 0.624566 -1.271087 -0.572815 19 8 0 1.366931 -1.943179 0.102863 20 8 0 0.356298 -1.507087 -1.855985 21 1 0 0.870488 -2.279784 -2.146498 22 1 0 -1.131981 -0.049841 -0.470961 23 1 0 0.374553 0.836435 -0.473314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506707 0.000000 3 C 2.544125 1.440231 0.000000 4 C 3.837152 2.488321 1.377556 0.000000 5 C 4.370172 2.866670 2.394193 1.397199 0.000000 6 C 3.875360 2.473422 2.814331 2.500908 1.493850 7 C 2.505825 1.349507 2.392836 2.847380 2.523020 8 H 2.749249 2.126882 3.397050 3.929402 3.489963 9 Br 5.041525 3.833931 4.224347 3.861963 2.839552 10 H 4.547844 3.252572 3.672808 3.284860 2.130509 11 O 5.659013 4.154757 3.614104 2.396457 1.294624 12 C 6.604009 5.142832 4.249683 2.875725 2.404387 13 H 7.553744 6.067527 5.278328 3.915947 3.230183 14 H 6.563901 5.178250 4.174551 2.867473 2.726237 15 H 6.651371 5.239518 4.216362 2.881585 2.726521 16 H 4.674374 3.455202 2.131178 1.080176 2.161417 17 H 2.709490 2.168245 1.081432 2.114190 3.365247 18 C 1.522485 2.508899 3.051511 4.336402 5.079240 19 O 2.416047 2.807378 2.834293 3.938903 4.823332 20 O 2.363438 3.666055 4.355700 5.659878 6.354023 21 H 3.212950 4.376651 4.877008 6.126253 6.897223 22 H 1.089612 2.157402 3.458871 4.639963 4.916293 23 H 1.096197 2.155486 2.874218 4.193428 4.867516 6 7 8 9 10 6 C 0.000000 7 C 1.474346 0.000000 8 H 2.180502 1.082777 0.000000 9 Br 1.994259 2.806334 3.036108 0.000000 10 H 1.090096 2.132349 2.501125 2.470292 0.000000 11 O 2.347504 3.666786 4.516922 3.182368 2.558756 12 C 3.734375 4.924558 5.860316 4.476061 3.979225 13 H 4.361407 5.686653 6.536037 4.856043 4.414280 14 H 4.108345 5.132192 6.107847 5.224123 4.290173 15 H 4.102252 5.172405 6.148633 4.583780 4.581169 16 H 3.492444 3.926247 5.008665 4.697337 4.200968 17 H 3.894825 3.356679 4.277529 5.215705 4.743254 18 C 4.827394 3.596489 3.910500 6.302556 5.355446 19 O 4.880776 3.920677 4.460518 6.562635 5.358418 20 O 5.956563 4.617150 4.683087 7.324671 6.419055 21 H 6.620953 5.361297 5.491050 8.114349 7.029200 22 H 4.105918 2.633071 2.421509 5.105512 4.630614 23 H 4.488586 3.200695 3.461388 5.357884 5.304048 11 12 13 14 15 11 O 0.000000 12 C 1.460065 0.000000 13 H 2.024738 1.084328 0.000000 14 H 2.092589 1.088647 1.788260 0.000000 15 H 2.092188 1.088706 1.787048 1.801880 0.000000 16 H 2.713202 2.601698 3.685093 2.421319 2.409048 17 H 4.499664 4.895610 5.967150 4.696585 4.730869 18 C 6.321690 7.093442 8.078103 6.818585 7.212288 19 O 5.973345 6.556612 7.552473 6.123350 6.719187 20 O 7.601382 8.415892 9.389573 8.136065 8.538159 21 H 8.104314 8.819834 9.799547 8.429026 8.972066 22 H 6.166611 7.260720 8.140066 7.283219 7.381337 23 H 6.155073 7.010860 7.992702 7.035802 6.890571 16 17 18 19 20 16 H 0.000000 17 H 2.423116 0.000000 18 C 4.986767 2.865310 0.000000 19 O 4.409646 2.516599 1.208037 0.000000 20 O 6.309793 4.110485 1.331987 2.246917 0.000000 21 H 6.672758 4.519521 1.885318 2.327956 0.972548 22 H 5.567974 3.770397 2.141792 3.187251 2.501366 23 H 4.920097 2.784062 2.124631 3.007166 2.721067 21 22 23 21 H 0.000000 22 H 3.433650 0.000000 23 H 3.571598 1.747894 0.000000 Stoichiometry C9H10BrO3(1+) Framework group C1[X(C9H10BrO3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.694461 -0.902485 -0.405361 2 6 0 1.334662 -0.289660 -0.191923 3 6 0 1.047145 1.004625 -0.754442 4 6 0 -0.140705 1.677821 -0.571471 5 6 0 -1.153668 1.082923 0.184946 6 6 0 -0.963501 -0.297817 0.722516 7 6 0 0.360985 -0.908853 0.507878 8 1 0 0.505600 -1.895848 0.928988 9 35 0 -2.305703 -1.491518 -0.143879 10 1 0 -1.258141 -0.335323 1.771367 11 8 0 -2.287809 1.626684 0.491701 12 6 0 -2.637849 2.968613 0.035095 13 1 0 -3.627211 3.144300 0.442607 14 1 0 -1.923133 3.686441 0.433913 15 1 0 -2.662117 2.987005 -1.053185 16 1 0 -0.276406 2.655184 -1.010934 17 1 0 1.809150 1.472675 -1.362532 18 6 0 3.810532 0.013369 0.077919 19 8 0 3.666817 1.189865 0.311495 20 8 0 4.961063 -0.644187 0.212405 21 1 0 5.647796 -0.018311 0.499679 22 1 0 2.780365 -1.864280 0.099441 23 1 0 2.870773 -1.098814 -1.469323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9694812 0.3080753 0.2431220 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 465 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 684 primitive gaussians, 465 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1077.0597237717 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 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= 437 RedAO= T EigKep= 1.20D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262040/Gau-1013400.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.000707 -0.000288 -0.001903 Ang= 0.23 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) = -3148.69768200 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 0.000195974 -0.000461958 0.000012782 2 6 0.002131541 0.000653637 -0.001042413 3 6 -0.003056590 0.000002077 -0.000615655 4 6 -0.000800858 0.000273827 0.001322847 5 6 0.001732201 0.000449882 -0.000365311 6 6 -0.000374938 -0.001729318 0.002432554 7 6 0.000928668 0.000225953 -0.001987007 8 1 -0.000311808 -0.000847447 -0.000179096 9 35 0.000293992 0.002873184 0.000319530 10 1 0.000291172 -0.001505025 0.000374527 11 8 0.000477573 -0.000569194 -0.000809039 12 6 -0.001368993 0.000115109 -0.000656472 13 1 0.000061737 -0.000016400 0.000113801 14 1 0.000044040 -0.000097980 -0.000053320 15 1 -0.000028512 0.000117445 -0.000035467 16 1 -0.000001989 0.000053204 0.000165066 17 1 0.000807394 -0.000344379 -0.000275313 18 6 -0.000078262 -0.002211298 0.004018360 19 8 -0.000665067 0.002027725 -0.000637802 20 8 0.000045985 0.000568652 -0.002164440 21 1 -0.000019723 0.000075685 0.000070004 22 1 -0.000263484 0.000418822 -0.000030573 23 1 -0.000040053 -0.000072204 0.000022437 ------------------------------------------------------------------- Cartesian Forces: Max 0.004018360 RMS 0.001098432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002476737 RMS 0.000714286 Search for a local minimum. Step number 8 out of a maximum of 118 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= -5.26D-04 DEPred=-5.69D-04 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 7.7613D-01 5.2727D-01 Trust test= 9.26D-01 RLast= 1.76D-01 DXMaxT set to 5.27D-01 ITU= 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00316 0.00593 0.01181 0.01406 0.01646 Eigenvalues --- 0.02163 0.02188 0.02202 0.02205 0.02237 Eigenvalues --- 0.02257 0.02284 0.02302 0.04742 0.05109 Eigenvalues --- 0.05451 0.06436 0.08255 0.09938 0.10380 Eigenvalues --- 0.10923 0.11859 0.13575 0.15887 0.15959 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16041 Eigenvalues --- 0.17773 0.22231 0.23325 0.23612 0.24248 Eigenvalues --- 0.24811 0.24964 0.25007 0.25977 0.26669 Eigenvalues --- 0.28971 0.30625 0.31695 0.33201 0.34119 Eigenvalues --- 0.34375 0.34397 0.34711 0.35105 0.35654 Eigenvalues --- 0.35867 0.35996 0.41793 0.42639 0.43371 Eigenvalues --- 0.45946 0.46504 0.47001 0.49662 0.53137 Eigenvalues --- 0.53323 0.57299 1.04813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-1.99651821D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.20891 0.01425 -0.21861 -0.00456 Iteration 1 RMS(Cart)= 0.01855431 RMS(Int)= 0.00012348 Iteration 2 RMS(Cart)= 0.00020537 RMS(Int)= 0.00002467 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84726 -0.00131 0.00058 -0.00276 -0.00218 2.84508 R2 2.87708 -0.00116 0.00015 -0.00274 -0.00260 2.87448 R3 2.05907 0.00026 0.00012 0.00051 0.00063 2.05970 R4 2.07151 -0.00009 0.00005 -0.00030 -0.00025 2.07126 R5 2.72164 -0.00142 0.00154 -0.00279 -0.00123 2.72041 R6 2.55020 -0.00026 0.00016 0.00003 0.00020 2.55040 R7 2.60320 0.00074 -0.00042 0.00080 0.00038 2.60358 R8 2.04361 0.00083 -0.00079 0.00184 0.00106 2.04467 R9 2.64032 -0.00171 0.00121 -0.00272 -0.00153 2.63880 R10 2.04124 0.00007 -0.00011 0.00024 0.00013 2.04136 R11 2.82297 -0.00101 -0.00091 -0.00025 -0.00118 2.82179 R12 2.44648 -0.00137 0.00067 -0.00160 -0.00093 2.44555 R13 2.78611 0.00212 -0.00315 0.00442 0.00127 2.78738 R14 3.76860 0.00248 0.00292 0.00473 0.00765 3.77625 R15 2.05998 0.00095 -0.00107 0.00082 -0.00025 2.05974 R16 2.04615 0.00032 -0.00019 0.00060 0.00041 2.04656 R17 2.75912 -0.00143 0.00189 -0.00278 -0.00089 2.75823 R18 2.04908 0.00009 -0.00007 0.00017 0.00010 2.04918 R19 2.05724 0.00012 -0.00018 0.00028 0.00010 2.05735 R20 2.05736 0.00008 -0.00015 0.00023 0.00008 2.05744 R21 2.28286 -0.00189 0.00081 -0.00150 -0.00069 2.28217 R22 2.51709 0.00190 -0.00102 0.00269 0.00167 2.51876 R23 1.83785 -0.00009 0.00005 -0.00017 -0.00012 1.83773 A1 1.95190 -0.00185 0.00401 -0.00728 -0.00328 1.94862 A2 1.94394 0.00053 -0.00129 0.00277 0.00150 1.94544 A3 1.93424 0.00035 -0.00014 0.00020 0.00001 1.93425 A4 1.90301 0.00091 -0.00456 0.00713 0.00259 1.90559 A5 1.87332 0.00045 0.00220 -0.00256 -0.00039 1.87293 A6 1.85344 -0.00030 -0.00035 0.00005 -0.00029 1.85314 A7 2.08329 0.00029 0.00057 0.00017 0.00071 2.08400 A8 2.13885 0.00012 -0.00066 0.00070 0.00001 2.13886 A9 2.06103 -0.00041 0.00018 -0.00082 -0.00071 2.06032 A10 2.16449 0.00072 -0.00139 0.00210 0.00067 2.16517 A11 2.05771 -0.00016 -0.00002 0.00004 0.00003 2.05774 A12 2.06096 -0.00056 0.00141 -0.00211 -0.00068 2.06028 A13 2.08173 -0.00019 0.00041 -0.00105 -0.00071 2.08102 A14 2.09032 0.00025 -0.00019 0.00108 0.00093 2.09124 A15 2.11114 -0.00006 -0.00023 -0.00003 -0.00023 2.11091 A16 2.08986 0.00038 -0.00080 0.00177 0.00087 2.09073 A17 2.19514 0.00097 0.00001 0.00130 0.00134 2.19648 A18 1.99815 -0.00136 0.00085 -0.00310 -0.00222 1.99593 A19 2.03201 -0.00024 0.00079 -0.00187 -0.00122 2.03079 A20 1.88729 -0.00087 -0.00245 -0.00403 -0.00647 1.88082 A21 1.92158 -0.00045 0.00476 -0.00362 0.00111 1.92269 A22 1.86847 0.00008 -0.00128 -0.00183 -0.00311 1.86536 A23 1.94833 0.00035 0.00244 0.00006 0.00245 1.95078 A24 1.78800 0.00131 -0.00542 0.01321 0.00782 1.79582 A25 2.13353 -0.00027 0.00009 0.00014 0.00018 2.13371 A26 2.12181 0.00007 -0.00095 -0.00005 -0.00099 2.12083 A27 2.02767 0.00020 0.00082 -0.00000 0.00083 2.02851 A28 2.11994 0.00026 -0.00049 0.00039 -0.00010 2.11984 A29 1.82361 0.00018 -0.00078 0.00121 0.00043 1.82404 A30 1.91141 -0.00003 -0.00049 0.00020 -0.00029 1.91112 A31 1.91079 -0.00016 -0.00012 -0.00034 -0.00046 1.91033 A32 1.93318 -0.00002 0.00047 -0.00030 0.00017 1.93335 A33 1.93114 -0.00002 0.00037 -0.00038 -0.00001 1.93113 A34 1.94948 0.00005 0.00046 -0.00030 0.00016 1.94964 A35 2.16520 -0.00083 0.00153 -0.00276 -0.00121 2.16399 A36 1.94795 -0.00021 -0.00051 -0.00052 -0.00102 1.94693 A37 2.17003 0.00104 -0.00109 0.00329 0.00222 2.17225 A38 1.89869 -0.00009 0.00003 -0.00071 -0.00068 1.89802 D1 0.97698 -0.00033 -0.01020 -0.01041 -0.02060 0.95638 D2 -2.16830 -0.00008 -0.01786 0.00283 -0.01502 -2.18333 D3 3.11130 -0.00009 -0.01413 -0.00440 -0.01853 3.09277 D4 -0.03398 0.00016 -0.02179 0.00884 -0.01295 -0.04693 D5 -1.11256 0.00010 -0.01549 -0.00244 -0.01793 -1.13049 D6 2.02535 0.00035 -0.02315 0.01079 -0.01235 2.01299 D7 -0.27967 -0.00022 0.00544 0.00919 0.01460 -0.26507 D8 2.86015 0.00074 0.00710 0.01588 0.02295 2.88310 D9 -2.43724 -0.00028 0.00755 0.00554 0.01310 -2.42414 D10 0.70259 0.00068 0.00921 0.01224 0.02144 0.72403 D11 1.84530 -0.00062 0.00907 0.00325 0.01235 1.85765 D12 -1.29806 0.00034 0.01073 0.00994 0.02069 -1.27736 D13 -3.09137 0.00012 0.00132 0.00560 0.00689 -3.08448 D14 0.05710 -0.00003 0.00198 0.00033 0.00229 0.05939 D15 0.05374 -0.00012 0.00862 -0.00705 0.00157 0.05531 D16 -3.08097 -0.00026 0.00928 -0.01232 -0.00303 -3.08401 D17 3.13214 -0.00016 0.00466 -0.00613 -0.00149 3.13064 D18 -0.02981 0.00004 0.00070 -0.00079 -0.00010 -0.02991 D19 -0.01310 0.00008 -0.00291 0.00694 0.00401 -0.00908 D20 3.10814 0.00028 -0.00687 0.01229 0.00541 3.11355 D21 -0.01784 0.00006 -0.00269 0.00304 0.00036 -0.01748 D22 3.12189 -0.00004 -0.00267 -0.00088 -0.00354 3.11836 D23 3.11686 0.00021 -0.00335 0.00833 0.00497 3.12184 D24 -0.02659 0.00011 -0.00333 0.00440 0.00107 -0.02552 D25 -0.05546 -0.00003 -0.00844 0.00077 -0.00765 -0.06310 D26 3.07760 -0.00019 -0.00427 -0.00528 -0.00954 3.06806 D27 3.08802 0.00007 -0.00846 0.00474 -0.00370 3.08431 D28 -0.06211 -0.00009 -0.00429 -0.00131 -0.00560 -0.06771 D29 0.08982 -0.00003 0.01327 -0.00088 0.01239 0.10221 D30 -2.01313 0.00070 0.01631 0.00588 0.02217 -1.99096 D31 2.32959 -0.00016 0.02154 -0.00574 0.01582 2.34541 D32 -3.04416 0.00010 0.00956 0.00450 0.01406 -3.03010 D33 1.13607 0.00083 0.01260 0.01125 0.02385 1.15991 D34 -0.80439 -0.00003 0.01783 -0.00037 0.01750 -0.78690 D35 0.01816 0.00017 -0.00065 0.00538 0.00473 0.02289 D36 -3.13158 0.00003 0.00330 -0.00037 0.00293 -3.12864 D37 -0.05508 0.00001 -0.00750 -0.00316 -0.01066 -0.06574 D38 3.10584 -0.00018 -0.00373 -0.00823 -0.01197 3.09387 D39 2.05789 -0.00122 -0.01115 -0.01102 -0.02217 2.03572 D40 -1.06438 -0.00141 -0.00738 -0.01609 -0.02348 -1.08785 D41 -2.28177 0.00053 -0.01704 0.00360 -0.01345 -2.29522 D42 0.87914 0.00034 -0.01328 -0.00147 -0.01475 0.86439 D43 3.14134 0.00002 -0.00076 0.00193 0.00117 -3.14067 D44 -1.07036 0.00008 -0.00088 0.00234 0.00146 -1.06890 D45 1.07255 0.00002 -0.00070 0.00188 0.00117 1.07373 D46 3.11662 -0.00049 -0.00036 -0.00254 -0.00291 3.11370 D47 -0.02675 0.00047 0.00131 0.00416 0.00547 -0.02127 Item Value Threshold Converged? Maximum Force 0.002477 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.077050 0.001800 NO RMS Displacement 0.018538 0.001200 NO Predicted change in Energy=-1.005420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138159 -0.057109 -0.059050 2 6 0 -0.153611 0.005380 1.445125 3 6 0 1.091908 -0.021542 2.166474 4 6 0 1.187381 -0.034702 3.540856 5 6 0 0.019738 -0.000288 4.305928 6 6 0 -1.305747 0.131663 3.631090 7 6 0 -1.297574 0.084404 2.156851 8 1 0 -2.264227 0.134158 1.671076 9 35 0 -2.081146 1.898601 4.150617 10 1 0 -2.015276 -0.579230 4.054438 11 8 0 -0.044018 -0.084508 5.595741 12 6 0 1.160361 -0.202109 6.411864 13 1 0 0.793909 -0.253310 7.431164 14 1 0 1.691655 -1.114498 6.146266 15 1 0 1.781412 0.680987 6.271109 16 1 0 2.158820 -0.076706 4.011460 17 1 0 2.009202 -0.029898 1.592708 18 6 0 0.629411 -1.270051 -0.562425 19 8 0 1.373924 -1.929737 0.122404 20 8 0 0.382735 -1.505401 -1.850951 21 1 0 0.911262 -2.270445 -2.135723 22 1 0 -1.148354 -0.077628 -0.467793 23 1 0 0.344013 0.832151 -0.481054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505552 0.000000 3 C 2.543086 1.439578 0.000000 4 C 3.836259 2.488364 1.377757 0.000000 5 C 4.368202 2.866056 2.393170 1.396392 0.000000 6 C 3.875052 2.474229 2.813774 2.500302 1.493228 7 C 2.504892 1.349611 2.391849 2.846868 2.522105 8 H 2.747742 2.126579 3.396072 3.929147 3.489558 9 Br 5.032027 3.823528 4.206192 3.846134 2.836127 10 H 4.551588 3.258233 3.678317 3.288965 2.130658 11 O 5.655641 4.153036 3.613055 2.396117 1.294131 12 C 6.601508 5.141796 4.249780 2.876011 2.403481 13 H 7.550533 6.066084 5.278208 3.916261 3.229622 14 H 6.555321 5.172993 4.170491 2.865032 2.724631 15 H 6.655858 5.243175 4.221018 2.884331 2.725723 16 H 4.673922 3.455452 2.131975 1.080243 2.160606 17 H 2.709281 2.168129 1.081991 2.114401 3.364581 18 C 1.521112 2.504018 3.036374 4.321381 5.068023 19 O 2.413722 2.797790 2.810509 3.913026 4.801923 20 O 2.362157 3.665275 4.341021 5.646414 6.348565 21 H 3.211341 4.374449 4.857890 6.107237 6.887909 22 H 1.089947 2.157697 3.458508 4.639695 4.915163 23 H 1.096066 2.154378 2.880545 4.199817 4.869631 6 7 8 9 10 6 C 0.000000 7 C 1.475019 0.000000 8 H 2.181821 1.082992 0.000000 9 Br 1.998305 2.807205 3.048754 0.000000 10 H 1.089965 2.134559 2.500262 2.480572 0.000000 11 O 2.344898 3.664137 4.514437 3.189200 2.550730 12 C 3.731729 4.922263 5.857982 4.475890 3.972952 13 H 4.358591 5.683900 6.533065 4.864016 4.404545 14 H 4.106512 5.127210 6.102087 5.224501 4.289941 15 H 4.099025 5.173315 6.150327 4.571480 4.573469 16 H 3.491607 3.925836 5.008513 4.679585 4.204456 17 H 3.894867 3.356499 4.277295 5.195474 4.749558 18 C 4.826511 3.597539 3.915798 6.292873 5.365354 19 O 4.872462 3.915692 4.460291 6.543714 5.363901 20 O 5.965209 4.627460 4.700982 7.326442 6.440641 21 H 6.628830 5.371263 5.509770 8.115019 7.052866 22 H 4.107239 2.633871 2.421732 5.109334 4.631817 23 H 4.485769 3.195697 3.452793 5.335831 5.303671 11 12 13 14 15 11 O 0.000000 12 C 1.459594 0.000000 13 H 2.024695 1.084381 0.000000 14 H 2.092012 1.088700 1.788450 0.000000 15 H 2.091482 1.088749 1.787121 1.802056 0.000000 16 H 2.713393 2.602803 3.686265 2.419226 2.412996 17 H 4.499218 4.896371 5.967781 4.691703 4.737582 18 C 6.307300 7.075529 8.059670 6.794048 7.199364 19 O 5.947508 6.525919 7.520957 6.087075 6.692421 20 O 7.593041 8.401034 9.375204 8.113048 8.526690 21 H 8.091132 8.797802 9.777931 8.398605 8.952259 22 H 6.163282 7.257778 8.136139 7.272312 7.387274 23 H 6.157781 7.017723 7.998989 7.037539 6.905119 16 17 18 19 20 16 H 0.000000 17 H 2.423826 0.000000 18 C 4.968257 2.843660 0.000000 19 O 4.378874 2.484907 1.207673 0.000000 20 O 6.289952 4.084274 1.332868 2.248698 0.000000 21 H 6.645054 4.486282 1.885602 2.330081 0.972486 22 H 5.567863 3.770689 2.142727 3.184419 2.509162 23 H 4.929729 2.795795 2.123047 3.008804 2.709661 21 22 23 21 H 0.000000 22 H 3.439834 0.000000 23 H 3.561713 1.747865 0.000000 Stoichiometry C9H10BrO3(1+) Framework group C1[X(C9H10BrO3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.690998 -0.919490 -0.375113 2 6 0 1.331784 -0.303619 -0.175298 3 6 0 1.046901 0.983279 -0.754195 4 6 0 -0.138485 1.663075 -0.578261 5 6 0 -1.150757 1.081743 0.188073 6 6 0 -0.968442 -0.295255 0.736131 7 6 0 0.356561 -0.910738 0.533079 8 1 0 0.501285 -1.890576 0.971079 9 35 0 -2.303982 -1.486858 -0.152484 10 1 0 -1.272706 -0.326545 1.782299 11 8 0 -2.278593 1.634985 0.499015 12 6 0 -2.624762 2.973721 0.031716 13 1 0 -3.609000 3.160333 0.446846 14 1 0 -1.901384 3.691023 0.415734 15 1 0 -2.659558 2.980225 -1.056457 16 1 0 -0.271360 2.636372 -1.027662 17 1 0 1.811000 1.443196 -1.366840 18 6 0 3.802606 0.015667 0.076097 19 8 0 3.648814 1.194778 0.287091 20 8 0 4.963345 -0.627614 0.200246 21 1 0 5.647753 0.010706 0.464560 22 1 0 2.781836 -1.866571 0.156649 23 1 0 2.864554 -1.145637 -1.433459 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9708416 0.3089865 0.2438510 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 465 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 684 primitive gaussians, 465 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1077.8177864157 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 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= 437 RedAO= T EigKep= 1.21D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262040/Gau-1013400.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001533 0.000064 0.000332 Ang= 0.18 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) = -3148.69783671 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 0.000081079 -0.000183488 0.000086549 2 6 0.001194245 0.000572731 -0.000232544 3 6 -0.001857185 0.000043441 -0.000562548 4 6 -0.000495063 0.000315159 0.001072386 5 6 0.001286175 0.000304373 -0.000487224 6 6 -0.000348884 -0.001314819 0.001694090 7 6 0.000631707 0.000266833 -0.001818900 8 1 -0.000233414 -0.000640063 -0.000016784 9 35 0.000425261 0.001742897 0.000114053 10 1 -0.000012864 -0.000916226 0.000480313 11 8 0.000464547 -0.000439566 -0.000143933 12 6 -0.001228835 0.000136274 -0.000590096 13 1 0.000080582 -0.000024835 0.000082274 14 1 0.000067931 -0.000062045 0.000002258 15 1 0.000015062 0.000075157 -0.000003696 16 1 -0.000002440 0.000060159 0.000040306 17 1 0.000402470 -0.000071351 0.000048534 18 6 -0.000046302 -0.001245205 0.002436659 19 8 -0.000556151 0.000936274 -0.000858474 20 8 0.000267477 0.000102986 -0.001214378 21 1 -0.000042299 0.000000712 -0.000066215 22 1 -0.000077802 0.000331869 0.000035961 23 1 -0.000015298 0.000008730 -0.000098593 ------------------------------------------------------------------- Cartesian Forces: Max 0.002436659 RMS 0.000722120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001669268 RMS 0.000445946 Search for a local minimum. Step number 9 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.55D-04 DEPred=-1.01D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 8.90D-02 DXNew= 8.8675D-01 2.6696D-01 Trust test= 1.54D+00 RLast= 8.90D-02 DXMaxT set to 5.27D-01 ITU= 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00235 0.00657 0.01001 0.01405 0.01638 Eigenvalues --- 0.02164 0.02165 0.02192 0.02203 0.02247 Eigenvalues --- 0.02259 0.02264 0.02295 0.04581 0.05279 Eigenvalues --- 0.05382 0.06453 0.06693 0.09878 0.10381 Eigenvalues --- 0.10922 0.11532 0.13591 0.15887 0.15977 Eigenvalues --- 0.15998 0.16000 0.16000 0.16019 0.16098 Eigenvalues --- 0.17535 0.22107 0.23108 0.23566 0.24233 Eigenvalues --- 0.24782 0.24957 0.25001 0.25747 0.27584 Eigenvalues --- 0.28241 0.31067 0.31635 0.33754 0.34212 Eigenvalues --- 0.34367 0.34384 0.34813 0.35101 0.35655 Eigenvalues --- 0.35888 0.36167 0.41120 0.42310 0.42769 Eigenvalues --- 0.46091 0.46458 0.46508 0.47401 0.52988 Eigenvalues --- 0.53317 0.54235 1.03445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-3.72736656D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.62673 -0.52608 -0.37475 -1.75492 1.02902 Iteration 1 RMS(Cart)= 0.03910316 RMS(Int)= 0.00083417 Iteration 2 RMS(Cart)= 0.00090897 RMS(Int)= 0.00014771 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00014771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84508 -0.00032 -0.00450 0.00215 -0.00235 2.84273 R2 2.87448 -0.00013 -0.00512 0.00188 -0.00325 2.87124 R3 2.05970 0.00005 0.00211 -0.00105 0.00106 2.06077 R4 2.07126 0.00004 -0.00076 0.00076 0.00000 2.07127 R5 2.72041 -0.00075 -0.00194 0.00012 -0.00175 2.71866 R6 2.55040 -0.00021 -0.00021 0.00106 0.00086 2.55125 R7 2.60358 0.00062 0.00254 -0.00156 0.00104 2.60462 R8 2.04467 0.00032 0.00104 0.00034 0.00138 2.04604 R9 2.63880 -0.00117 -0.00388 0.00021 -0.00368 2.63512 R10 2.04136 0.00001 -0.00062 0.00094 0.00032 2.04169 R11 2.82179 -0.00062 -0.00576 0.00258 -0.00323 2.81856 R12 2.44555 -0.00060 -0.00070 -0.00054 -0.00124 2.44431 R13 2.78738 0.00167 0.00144 0.00140 0.00278 2.79017 R14 3.77625 0.00140 0.02690 -0.00518 0.02171 3.79796 R15 2.05974 0.00079 0.00978 -0.01138 -0.00160 2.05813 R16 2.04656 0.00019 0.00108 -0.00021 0.00087 2.04743 R17 2.75823 -0.00117 -0.00193 -0.00044 -0.00237 2.75587 R18 2.04918 0.00005 0.00045 -0.00030 0.00014 2.04932 R19 2.05735 0.00008 0.00019 0.00002 0.00021 2.05756 R20 2.05744 0.00007 0.00012 0.00012 0.00024 2.05768 R21 2.28217 -0.00134 -0.00076 -0.00105 -0.00181 2.28036 R22 2.51876 0.00118 0.00441 -0.00071 0.00370 2.52245 R23 1.83773 -0.00000 0.00011 -0.00028 -0.00017 1.83756 A1 1.94862 -0.00025 0.00598 -0.00504 0.00096 1.94958 A2 1.94544 0.00005 0.00100 -0.00200 -0.00101 1.94443 A3 1.93425 0.00002 -0.00415 0.00608 0.00195 1.93620 A4 1.90559 0.00017 -0.00501 0.00465 -0.00037 1.90523 A5 1.87293 0.00015 0.00429 -0.00234 0.00200 1.87492 A6 1.85314 -0.00013 -0.00254 -0.00113 -0.00368 1.84946 A7 2.08400 0.00053 0.00850 -0.00477 0.00388 2.08788 A8 2.13886 -0.00020 -0.00497 0.00301 -0.00180 2.13706 A9 2.06032 -0.00033 -0.00385 0.00175 -0.00210 2.05822 A10 2.16517 0.00054 -0.00099 0.00311 0.00204 2.16721 A11 2.05774 -0.00001 0.00093 0.00042 0.00138 2.05912 A12 2.06028 -0.00053 0.00010 -0.00355 -0.00342 2.05686 A13 2.08102 -0.00013 -0.00005 -0.00242 -0.00263 2.07839 A14 2.09124 0.00010 0.00196 -0.00006 0.00194 2.09318 A15 2.11091 0.00003 -0.00192 0.00246 0.00058 2.11149 A16 2.09073 0.00023 0.00176 -0.00001 0.00151 2.09224 A17 2.19648 0.00077 0.00929 -0.00587 0.00356 2.20004 A18 1.99593 -0.00100 -0.01103 0.00585 -0.00505 1.99088 A19 2.03079 -0.00010 -0.00511 0.00285 -0.00255 2.02824 A20 1.88082 -0.00073 -0.02016 -0.00335 -0.02384 1.85697 A21 1.92269 -0.00030 0.00558 0.00220 0.00822 1.93090 A22 1.86536 -0.00000 -0.00864 -0.00372 -0.01282 1.85255 A23 1.95078 0.00036 0.00309 0.01067 0.01427 1.96505 A24 1.79582 0.00086 0.02697 -0.01144 0.01557 1.81139 A25 2.13371 -0.00020 0.00412 -0.00454 -0.00055 2.13316 A26 2.12083 0.00016 -0.00720 0.00591 -0.00109 2.11974 A27 2.02851 0.00005 0.00291 -0.00145 0.00166 2.03017 A28 2.11984 0.00029 0.00228 -0.00273 -0.00045 2.11939 A29 1.82404 0.00016 -0.00016 0.00169 0.00153 1.82557 A30 1.91112 0.00004 -0.00113 0.00093 -0.00019 1.91093 A31 1.91033 -0.00007 -0.00154 0.00078 -0.00076 1.90957 A32 1.93335 -0.00006 0.00096 -0.00104 -0.00008 1.93327 A33 1.93113 -0.00005 0.00031 -0.00064 -0.00033 1.93080 A34 1.94964 -0.00001 0.00137 -0.00147 -0.00009 1.94954 A35 2.16399 0.00004 0.00301 -0.00110 0.00139 2.16538 A36 1.94693 -0.00006 -0.00401 0.00223 -0.00229 1.94464 A37 2.17225 0.00002 0.00243 -0.00111 0.00081 2.17305 A38 1.89802 0.00014 -0.00061 0.00115 0.00054 1.89855 D1 0.95638 0.00014 -0.00865 0.00411 -0.00457 0.95181 D2 -2.18333 0.00022 -0.00936 0.00924 -0.00015 -2.18347 D3 3.09277 0.00022 -0.01014 0.00506 -0.00508 3.08769 D4 -0.04693 0.00029 -0.01085 0.01019 -0.00066 -0.04759 D5 -1.13049 0.00010 -0.01540 0.00632 -0.00906 -1.13955 D6 2.01299 0.00018 -0.01611 0.01145 -0.00464 2.00836 D7 -0.26507 -0.00012 0.05934 -0.00388 0.05542 -0.20966 D8 2.88310 0.00036 0.06927 -0.00496 0.06433 2.94743 D9 -2.42414 -0.00014 0.05753 -0.00119 0.05630 -2.36784 D10 0.72403 0.00035 0.06745 -0.00227 0.06522 0.78925 D11 1.85765 -0.00015 0.06076 -0.00098 0.05975 1.91740 D12 -1.27736 0.00034 0.07068 -0.00206 0.06867 -1.20870 D13 -3.08448 -0.00000 0.02132 -0.00880 0.01253 -3.07195 D14 0.05939 0.00002 0.01011 -0.00052 0.00951 0.06890 D15 0.05531 -0.00008 0.02200 -0.01370 0.00831 0.06362 D16 -3.08401 -0.00006 0.01080 -0.00542 0.00529 -3.07872 D17 3.13064 -0.00009 0.00029 0.00304 0.00332 3.13397 D18 -0.02991 0.00007 0.00756 -0.00230 0.00521 -0.02470 D19 -0.00908 -0.00001 -0.00060 0.00811 0.00767 -0.00142 D20 3.11355 0.00014 0.00667 0.00277 0.00956 3.12311 D21 -0.01748 0.00008 -0.00605 0.00970 0.00349 -0.01399 D22 3.11836 0.00004 -0.01230 0.00548 -0.00702 3.11134 D23 3.12184 0.00006 0.00515 0.00141 0.00651 3.12834 D24 -0.02552 0.00002 -0.00110 -0.00280 -0.00400 -0.02951 D25 -0.06310 -0.00003 -0.02983 -0.00019 -0.03029 -0.09339 D26 3.06806 -0.00008 -0.02418 -0.00464 -0.02890 3.03916 D27 3.08431 0.00000 -0.02352 0.00409 -0.01967 3.06464 D28 -0.06771 -0.00005 -0.01786 -0.00036 -0.01828 -0.08599 D29 0.10221 -0.00007 0.04806 -0.00450 0.04366 0.14588 D30 -1.99096 0.00055 0.07833 0.00098 0.07913 -1.91183 D31 2.34541 0.00007 0.05454 0.01506 0.06946 2.41487 D32 -3.03010 -0.00003 0.04273 -0.00048 0.04239 -2.98771 D33 1.15991 0.00059 0.07300 0.00500 0.07786 1.23777 D34 -0.78690 0.00011 0.04921 0.01908 0.06818 -0.71872 D35 0.02289 0.00013 0.00671 0.00964 0.01632 0.03921 D36 -3.12864 0.00009 0.01228 0.00537 0.01767 -3.11097 D37 -0.06574 0.00009 -0.03280 0.00046 -0.03238 -0.09812 D38 3.09387 -0.00005 -0.03957 0.00546 -0.03415 3.05972 D39 2.03572 -0.00091 -0.06894 -0.00482 -0.07371 1.96202 D40 -1.08785 -0.00106 -0.07571 0.00018 -0.07547 -1.16333 D41 -2.29522 0.00028 -0.04035 -0.01520 -0.05550 -2.35072 D42 0.86439 0.00013 -0.04712 -0.01020 -0.05727 0.80712 D43 -3.14067 0.00002 0.00174 0.00206 0.00380 -3.13687 D44 -1.06890 0.00005 0.00223 0.00222 0.00445 -1.06445 D45 1.07373 0.00002 0.00221 0.00151 0.00372 1.07744 D46 3.11370 -0.00023 -0.00313 0.00463 0.00162 3.11532 D47 -0.02127 0.00026 0.00714 0.00355 0.01058 -0.01070 Item Value Threshold Converged? Maximum Force 0.001669 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.178066 0.001800 NO RMS Displacement 0.039195 0.001200 NO Predicted change in Energy=-1.970891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157199 -0.076744 -0.056514 2 6 0 -0.163664 0.003012 1.445665 3 6 0 1.083133 -0.000813 2.163440 4 6 0 1.185102 -0.010969 3.537930 5 6 0 0.020056 -0.001094 4.304122 6 6 0 -1.306542 0.140689 3.637295 7 6 0 -1.305680 0.072072 2.162398 8 1 0 -2.275436 0.095772 1.679822 9 35 0 -1.986918 1.971494 4.111129 10 1 0 -2.035909 -0.531627 4.086952 11 8 0 -0.045849 -0.115490 5.590842 12 6 0 1.157579 -0.225239 6.407223 13 1 0 0.791029 -0.311250 7.424222 14 1 0 1.711441 -1.117471 6.119698 15 1 0 1.757402 0.676016 6.290600 16 1 0 2.158344 -0.041592 4.006072 17 1 0 2.000410 0.003915 1.588233 18 6 0 0.625328 -1.281255 -0.551855 19 8 0 1.342750 -1.954985 0.146398 20 8 0 0.432276 -1.484920 -1.856848 21 1 0 0.967212 -2.247009 -2.137237 22 1 0 -1.170540 -0.118769 -0.457244 23 1 0 0.303293 0.816435 -0.494168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504309 0.000000 3 C 2.544088 1.438651 0.000000 4 C 3.837463 2.489365 1.378305 0.000000 5 C 4.364893 2.864358 2.390116 1.394446 0.000000 6 C 3.874596 2.475554 2.811195 2.498232 1.491517 7 C 2.502943 1.350065 2.389925 2.846573 2.519903 8 H 2.744367 2.126738 3.394584 3.929285 3.487924 9 Br 4.991232 3.782046 4.136267 3.784234 2.820690 10 H 4.572175 3.281392 3.702713 3.308688 2.134389 11 O 5.648586 4.148543 3.610379 2.395957 1.293475 12 C 6.597771 5.139536 4.250365 2.877414 2.401506 13 H 7.544239 6.062453 5.278023 3.917745 3.228873 14 H 6.536093 5.159271 4.158566 2.857779 2.720918 15 H 6.672197 5.255171 4.236295 2.894248 2.724509 16 H 4.676278 3.456789 2.133784 1.080414 2.159340 17 H 2.714217 2.168765 1.082719 2.113355 3.361232 18 C 1.519394 2.502387 3.036766 4.318949 5.058230 19 O 2.412220 2.791260 2.820398 3.912358 4.780574 20 O 2.360433 3.670924 4.334617 5.642952 6.350529 21 H 3.209947 4.379345 4.853314 6.103677 6.887115 22 H 1.090510 2.156315 3.458459 4.639191 4.909376 23 H 1.096067 2.154683 2.887720 4.209513 4.875671 6 7 8 9 10 6 C 0.000000 7 C 1.476492 0.000000 8 H 2.184599 1.083452 0.000000 9 Br 2.009796 2.805252 3.084287 0.000000 10 H 1.089117 2.145133 2.499056 2.503717 0.000000 11 O 2.339085 3.657400 4.506857 3.211355 2.528872 12 C 3.725358 4.916764 5.851235 4.470519 3.959279 13 H 4.352570 5.677139 6.524339 4.889222 4.379213 14 H 4.105303 5.116468 6.089305 5.220528 4.303243 15 H 4.088320 5.175835 6.153027 4.521979 4.550129 16 H 3.489220 3.925750 5.008863 4.609419 4.223557 17 H 3.892723 3.356268 4.277812 5.112255 4.777266 18 C 4.827321 3.595477 3.910373 6.256806 5.400246 19 O 4.857670 3.897101 4.432636 6.497924 5.382309 20 O 5.987629 4.647478 4.726344 7.308628 6.506110 21 H 6.649532 5.388046 5.529315 8.097205 7.120520 22 H 4.105005 2.630059 2.415341 5.089765 4.644248 23 H 4.485219 3.193777 3.448975 5.271431 5.317499 11 12 13 14 15 11 O 0.000000 12 C 1.458342 0.000000 13 H 2.024838 1.084455 0.000000 14 H 2.090866 1.088813 1.788557 0.000000 15 H 2.089942 1.088876 1.787084 1.802198 0.000000 16 H 2.715772 2.607831 3.691343 2.413431 2.427918 17 H 4.496922 4.897503 5.968307 4.677091 4.756367 18 C 6.288260 7.058841 8.036553 6.761367 7.206366 19 O 5.912184 6.498018 7.481510 6.042986 6.696666 20 O 7.587623 8.390932 9.361862 8.086814 8.532674 21 H 8.080400 8.782459 9.757033 8.367001 8.955273 22 H 6.151771 7.249302 8.124181 7.249785 7.398509 23 H 6.165852 7.031649 8.013143 7.033214 6.940262 16 17 18 19 20 16 H 0.000000 17 H 2.423419 0.000000 18 C 4.966046 2.849999 0.000000 19 O 4.384444 2.519661 1.206716 0.000000 20 O 6.279836 4.067463 1.334824 2.250093 0.000000 21 H 6.634976 4.473621 1.887591 2.332658 0.972396 22 H 5.568538 3.775441 2.141370 3.170599 2.528691 23 H 4.942629 2.806562 2.123050 3.028459 2.677643 21 22 23 21 H 0.000000 22 H 3.452791 0.000000 23 H 3.539090 1.745896 0.000000 Stoichiometry C9H10BrO3(1+) Framework group C1[X(C9H10BrO3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.682627 -0.928749 -0.318847 2 6 0 1.320455 -0.315296 -0.142470 3 6 0 1.018071 0.939788 -0.777330 4 6 0 -0.167927 1.623176 -0.615736 5 6 0 -1.160029 1.076212 0.197311 6 6 0 -0.976564 -0.284425 0.780088 7 6 0 0.355715 -0.895627 0.602625 8 1 0 0.515978 -1.848870 1.092025 9 35 0 -2.274893 -1.488561 -0.170530 10 1 0 -1.312488 -0.306777 1.815864 11 8 0 -2.273243 1.645940 0.527827 12 6 0 -2.634101 2.963536 0.017454 13 1 0 -3.599300 3.174835 0.464430 14 1 0 -1.892114 3.693007 0.338143 15 1 0 -2.714772 2.921657 -1.067621 16 1 0 -0.311843 2.576126 -1.104069 17 1 0 1.769591 1.376562 -1.422875 18 6 0 3.788471 0.035341 0.076372 19 8 0 3.617867 1.212160 0.281690 20 8 0 4.970199 -0.581224 0.147934 21 1 0 5.651230 0.073203 0.379183 22 1 0 2.783877 -1.846719 0.261060 23 1 0 2.852214 -1.212115 -1.363982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9716382 0.3112242 0.2460479 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 465 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 684 primitive gaussians, 465 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1079.5046505663 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 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= 437 RedAO= T EigKep= 1.25D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262040/Gau-1013400.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 0.003756 -0.000161 -0.002483 Ang= 0.52 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) = -3148.69803275 A.U. after 13 cycles NFock= 13 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 -0.000209011 0.000542121 -0.000127660 2 6 -0.000029661 0.000212852 0.000808370 3 6 -0.000300763 0.000035038 -0.000310607 4 6 0.000606806 0.000293779 -0.000218594 5 6 -0.000151510 0.000152378 0.000006864 6 6 0.000004760 0.000044590 0.000003733 7 6 -0.000051945 -0.000177029 -0.001088406 8 1 0.000008126 -0.000024828 0.000239650 9 35 0.000336169 -0.000632028 -0.000098790 10 1 -0.000512162 0.000120539 0.000434630 11 8 0.000393541 -0.000051613 0.000699158 12 6 -0.000663100 0.000045478 -0.000333463 13 1 0.000048333 -0.000036639 0.000019733 14 1 0.000087435 -0.000007896 0.000111101 15 1 0.000054965 0.000005580 0.000014692 16 1 -0.000057443 -0.000004990 -0.000186991 17 1 0.000018882 -0.000218339 0.000035573 18 6 0.000326101 -0.000501782 0.000141159 19 8 -0.000103425 0.000233512 -0.000171389 20 8 0.000079215 -0.000142886 -0.000045827 21 1 -0.000051587 0.000005189 0.000025943 22 1 0.000067601 0.000172441 0.000074862 23 1 0.000098674 -0.000065467 -0.000033742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088406 RMS 0.000293187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000713470 RMS 0.000200687 Search for a local minimum. Step number 10 out of a maximum of 118 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 7 8 9 10 DE= -1.96D-04 DEPred=-1.97D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 8.8675D-01 8.1651D-01 Trust test= 9.95D-01 RLast= 2.72D-01 DXMaxT set to 8.17D-01 ITU= 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00270 0.00660 0.00879 0.01405 0.01622 Eigenvalues --- 0.02125 0.02170 0.02193 0.02204 0.02250 Eigenvalues --- 0.02257 0.02279 0.02295 0.04574 0.05240 Eigenvalues --- 0.05610 0.06484 0.06629 0.09895 0.10388 Eigenvalues --- 0.10916 0.11543 0.13543 0.15886 0.15965 Eigenvalues --- 0.15998 0.16000 0.16003 0.16043 0.16137 Eigenvalues --- 0.17261 0.21960 0.23024 0.23551 0.24203 Eigenvalues --- 0.24754 0.24960 0.25006 0.25668 0.27941 Eigenvalues --- 0.28967 0.31054 0.31744 0.33678 0.34190 Eigenvalues --- 0.34366 0.34384 0.34824 0.35101 0.35669 Eigenvalues --- 0.35844 0.36096 0.40796 0.42655 0.42939 Eigenvalues --- 0.45993 0.46495 0.46776 0.47382 0.52922 Eigenvalues --- 0.53325 0.54668 1.03300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-2.87108240D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06071 -0.01733 -0.09216 -0.03703 0.07849 RFO-DIIS coefs: 0.00733 Iteration 1 RMS(Cart)= 0.00586075 RMS(Int)= 0.00002254 Iteration 2 RMS(Cart)= 0.00002565 RMS(Int)= 0.00001836 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84273 0.00012 -0.00047 0.00051 0.00004 2.84277 R2 2.87124 0.00047 -0.00039 0.00150 0.00111 2.87234 R3 2.06077 -0.00010 0.00007 -0.00024 -0.00017 2.06060 R4 2.07127 0.00000 -0.00004 0.00000 -0.00004 2.07122 R5 2.71866 -0.00032 -0.00076 -0.00012 -0.00090 2.71776 R6 2.55125 -0.00018 0.00001 -0.00047 -0.00048 2.55077 R7 2.60462 -0.00006 0.00028 -0.00030 -0.00002 2.60460 R8 2.04604 -0.00000 0.00042 -0.00027 0.00015 2.04620 R9 2.63512 0.00054 -0.00078 0.00162 0.00085 2.63597 R10 2.04169 -0.00013 0.00005 -0.00042 -0.00036 2.04133 R11 2.81856 0.00024 0.00005 0.00032 0.00037 2.81893 R12 2.44431 0.00052 -0.00034 0.00106 0.00072 2.44503 R13 2.79017 0.00051 0.00143 -0.00002 0.00141 2.79157 R14 3.79796 -0.00071 0.00082 -0.00132 -0.00050 3.79746 R15 2.05813 0.00045 0.00040 0.00084 0.00125 2.05938 R16 2.04743 -0.00011 0.00015 -0.00038 -0.00023 2.04720 R17 2.75587 -0.00049 -0.00092 -0.00040 -0.00132 2.75455 R18 2.04932 0.00000 0.00005 -0.00001 0.00003 2.04936 R19 2.05756 0.00002 0.00009 -0.00001 0.00008 2.05764 R20 2.05768 0.00003 0.00008 0.00003 0.00011 2.05778 R21 2.28036 -0.00029 -0.00045 0.00005 -0.00039 2.27997 R22 2.52245 0.00004 0.00073 -0.00037 0.00036 2.52281 R23 1.83756 -0.00004 -0.00003 -0.00005 -0.00008 1.83748 A1 1.94958 -0.00046 -0.00140 -0.00116 -0.00255 1.94703 A2 1.94443 0.00002 0.00046 -0.00057 -0.00011 1.94432 A3 1.93620 0.00021 0.00013 0.00096 0.00110 1.93730 A4 1.90523 0.00025 0.00172 -0.00006 0.00166 1.90688 A5 1.87492 0.00006 -0.00074 0.00068 -0.00005 1.87488 A6 1.84946 -0.00006 -0.00014 0.00026 0.00012 1.84958 A7 2.08788 -0.00048 0.00019 -0.00173 -0.00155 2.08634 A8 2.13706 0.00018 0.00005 0.00065 0.00069 2.13776 A9 2.05822 0.00030 -0.00028 0.00108 0.00082 2.05905 A10 2.16721 0.00016 0.00065 0.00005 0.00073 2.16793 A11 2.05912 -0.00004 0.00011 -0.00013 -0.00003 2.05909 A12 2.05686 -0.00012 -0.00076 0.00008 -0.00070 2.05616 A13 2.07839 -0.00012 -0.00033 -0.00035 -0.00063 2.07776 A14 2.09318 -0.00009 0.00024 -0.00070 -0.00049 2.09269 A15 2.11149 0.00021 0.00008 0.00102 0.00107 2.11257 A16 2.09224 -0.00014 0.00045 -0.00070 -0.00019 2.09204 A17 2.20004 0.00032 0.00037 0.00122 0.00157 2.20161 A18 1.99088 -0.00018 -0.00084 -0.00050 -0.00137 1.98951 A19 2.02824 0.00007 -0.00058 0.00084 0.00035 2.02860 A20 1.85697 -0.00025 -0.00095 -0.00208 -0.00307 1.85391 A21 1.93090 0.00003 -0.00121 0.00201 0.00083 1.93173 A22 1.85255 0.00003 -0.00050 -0.00048 -0.00103 1.85152 A23 1.96505 0.00019 -0.00004 0.00291 0.00291 1.96796 A24 1.81139 -0.00013 0.00372 -0.00439 -0.00069 1.81070 A25 2.13316 -0.00027 0.00002 -0.00110 -0.00105 2.13211 A26 2.11974 0.00035 0.00014 0.00153 0.00166 2.12141 A27 2.03017 -0.00008 -0.00015 -0.00048 -0.00063 2.02954 A28 2.11939 0.00038 0.00019 0.00144 0.00163 2.12102 A29 1.82557 0.00004 0.00040 -0.00015 0.00026 1.82583 A30 1.91093 0.00019 0.00016 0.00092 0.00108 1.91201 A31 1.90957 0.00003 -0.00002 0.00016 0.00014 1.90971 A32 1.93327 -0.00012 -0.00017 -0.00059 -0.00076 1.93251 A33 1.93080 -0.00004 -0.00016 -0.00011 -0.00028 1.93053 A34 1.94954 -0.00008 -0.00016 -0.00020 -0.00037 1.94918 A35 2.16538 -0.00014 -0.00042 -0.00025 -0.00071 2.16467 A36 1.94464 0.00024 0.00000 0.00079 0.00074 1.94539 A37 2.17305 -0.00009 0.00059 -0.00058 -0.00003 2.17303 A38 1.89855 -0.00001 -0.00001 -0.00009 -0.00010 1.89846 D1 0.95181 0.00001 0.00333 0.00377 0.00710 0.95891 D2 -2.18347 0.00005 0.00661 0.00433 0.01095 -2.17253 D3 3.08769 0.00003 0.00489 0.00245 0.00733 3.09503 D4 -0.04759 0.00006 0.00816 0.00302 0.01118 -0.03641 D5 -1.13955 0.00010 0.00509 0.00303 0.00812 -1.13143 D6 2.00836 0.00014 0.00836 0.00360 0.01197 2.02032 D7 -0.20966 -0.00009 0.00407 -0.01024 -0.00616 -0.21581 D8 2.94743 -0.00010 0.00117 -0.00765 -0.00648 2.94095 D9 -2.36784 0.00001 0.00323 -0.00867 -0.00545 -2.37329 D10 0.78925 0.00001 0.00032 -0.00609 -0.00577 0.78348 D11 1.91740 -0.00007 0.00292 -0.00931 -0.00639 1.91101 D12 -1.20870 -0.00008 0.00002 -0.00673 -0.00672 -1.21542 D13 -3.07195 -0.00010 0.00072 -0.00200 -0.00127 -3.07321 D14 0.06890 -0.00009 0.00000 -0.00298 -0.00298 0.06592 D15 0.06362 -0.00013 -0.00241 -0.00254 -0.00494 0.05868 D16 -3.07872 -0.00012 -0.00312 -0.00352 -0.00665 -3.08537 D17 3.13397 -0.00003 -0.00158 0.00149 -0.00007 3.13390 D18 -0.02470 -0.00006 0.00020 -0.00172 -0.00151 -0.02621 D19 -0.00142 0.00001 0.00166 0.00206 0.00373 0.00231 D20 3.12311 -0.00002 0.00344 -0.00115 0.00229 3.12539 D21 -0.01399 0.00012 0.00114 0.00297 0.00409 -0.00990 D22 3.11134 0.00007 0.00032 0.00071 0.00101 3.11235 D23 3.12834 0.00011 0.00186 0.00395 0.00580 3.13415 D24 -0.02951 0.00007 0.00104 0.00169 0.00272 -0.02679 D25 -0.09339 0.00002 0.00076 -0.00277 -0.00203 -0.09541 D26 3.03916 0.00003 -0.00067 -0.00042 -0.00111 3.03805 D27 3.06464 0.00008 0.00159 -0.00046 0.00111 3.06575 D28 -0.08599 0.00008 0.00015 0.00188 0.00202 -0.08397 D29 0.14588 -0.00013 -0.00140 0.00239 0.00100 0.14687 D30 -1.91183 -0.00003 0.00029 0.00398 0.00427 -1.90756 D31 2.41487 0.00024 -0.00295 0.00926 0.00629 2.42116 D32 -2.98771 -0.00013 -0.00013 0.00030 0.00018 -2.98753 D33 1.23777 -0.00003 0.00156 0.00190 0.00345 1.24122 D34 -0.71872 0.00024 -0.00168 0.00717 0.00548 -0.71324 D35 0.03921 0.00002 0.00143 -0.00020 0.00123 0.04044 D36 -3.11097 0.00002 0.00007 0.00202 0.00210 -3.10887 D37 -0.09812 0.00010 0.00015 -0.00209 -0.00194 -0.10006 D38 3.05972 0.00013 -0.00154 0.00094 -0.00059 3.05913 D39 1.96202 -0.00015 -0.00178 -0.00456 -0.00633 1.95569 D40 -1.16333 -0.00012 -0.00347 -0.00152 -0.00498 -1.16831 D41 -2.35072 -0.00020 0.00231 -0.00863 -0.00632 -2.35704 D42 0.80712 -0.00017 0.00062 -0.00560 -0.00497 0.80215 D43 -3.13687 -0.00000 0.00058 -0.00090 -0.00032 -3.13719 D44 -1.06445 -0.00003 0.00068 -0.00122 -0.00054 -1.06499 D45 1.07744 0.00001 0.00056 -0.00077 -0.00021 1.07724 D46 3.11532 0.00004 0.00177 0.00006 0.00182 3.11714 D47 -0.01070 0.00003 -0.00115 0.00265 0.00150 -0.00919 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.024065 0.001800 NO RMS Displacement 0.005864 0.001200 NO Predicted change in Energy=-1.429765D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154314 -0.070896 -0.058117 2 6 0 -0.162842 0.006662 1.444187 3 6 0 1.083712 0.003060 2.161435 4 6 0 1.187000 -0.007618 3.535811 5 6 0 0.021776 -0.003524 4.302601 6 6 0 -1.305533 0.135402 3.636148 7 6 0 -1.305268 0.069033 2.160402 8 1 0 -2.275569 0.090123 1.679077 9 35 0 -1.983151 1.966679 4.110978 10 1 0 -2.035288 -0.535977 4.088166 11 8 0 -0.045346 -0.120178 5.589437 12 6 0 1.155570 -0.225255 6.408878 13 1 0 0.786659 -0.314168 7.424792 14 1 0 1.715137 -1.114480 6.122927 15 1 0 1.751629 0.678944 6.295262 16 1 0 2.160788 -0.037075 4.002451 17 1 0 2.000906 0.006768 1.585935 18 6 0 0.622917 -1.280788 -0.550470 19 8 0 1.338664 -1.954041 0.149602 20 8 0 0.426975 -1.489702 -1.854397 21 1 0 0.957410 -2.255993 -2.131723 22 1 0 -1.167176 -0.106034 -0.460480 23 1 0 0.312964 0.819238 -0.494725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504329 0.000000 3 C 2.542555 1.438177 0.000000 4 C 3.836593 2.489411 1.378293 0.000000 5 C 4.364792 2.864388 2.390051 1.394894 0.000000 6 C 3.874979 2.475280 2.810834 2.498649 1.491714 7 C 2.503219 1.349812 2.389892 2.847635 2.520977 8 H 2.746542 2.127382 3.394852 3.930191 3.488473 9 Br 4.987756 3.777163 4.130638 3.778694 2.817473 10 H 4.576683 3.284986 3.705539 3.311707 2.135651 11 O 5.648821 4.148854 3.611255 2.397651 1.293855 12 C 6.600125 5.141998 4.254182 2.881470 2.402302 13 H 7.545763 6.064001 5.281269 3.921533 3.229492 14 H 6.541347 5.164724 4.164254 2.863083 2.723101 15 H 6.675350 5.258335 4.241634 2.899093 2.725592 16 H 4.674297 3.456281 2.133317 1.080224 2.160228 17 H 2.711810 2.168386 1.082801 2.112975 3.361150 18 C 1.519979 2.500720 3.035626 4.317041 5.054213 19 O 2.412129 2.788338 2.818282 3.908705 4.773480 20 O 2.361679 3.669829 4.334345 5.641680 6.346773 21 H 3.210984 4.377408 4.852883 6.101544 6.881101 22 H 1.090422 2.156187 3.457287 4.639199 4.910300 23 H 1.096045 2.155470 2.883641 4.206287 4.876071 6 7 8 9 10 6 C 0.000000 7 C 1.477237 0.000000 8 H 2.184753 1.083329 0.000000 9 Br 2.009529 2.804519 3.085630 0.000000 10 H 1.089777 2.148311 2.500689 2.503303 0.000000 11 O 2.338532 3.658071 4.506555 3.208723 2.527168 12 C 3.724934 4.918524 5.851768 4.465030 3.957755 13 H 4.351230 5.677746 6.523337 4.884206 4.375575 14 H 4.107398 5.121050 6.092996 5.217165 4.305880 15 H 4.088100 5.178192 6.154201 4.514193 4.548412 16 H 3.489886 3.926569 5.009541 4.604241 4.226501 17 H 3.892616 3.356290 4.278301 5.107818 4.779811 18 C 4.822062 3.590090 3.905316 6.250338 5.397938 19 O 4.849077 3.889283 4.424995 6.488374 5.376499 20 O 5.982359 4.642083 4.720701 7.303490 6.502798 21 H 6.641386 5.380316 5.520743 8.090066 7.113488 22 H 4.106068 2.630350 2.417584 5.085290 4.650661 23 H 4.489017 3.198622 3.457965 5.272690 5.324827 11 12 13 14 15 11 O 0.000000 12 C 1.457643 0.000000 13 H 2.024448 1.084473 0.000000 14 H 2.091063 1.088854 1.788134 0.000000 15 H 2.089474 1.088932 1.786974 1.802055 0.000000 16 H 2.718908 2.614721 3.698301 2.419881 2.436612 17 H 4.497921 4.901959 5.972407 4.682217 4.763582 18 C 6.284270 7.059064 8.035295 6.764231 7.209617 19 O 5.905111 6.496211 7.478120 6.043774 6.698678 20 O 7.583492 8.391149 9.360267 8.089366 8.536666 21 H 8.073632 8.780946 9.753297 8.367583 8.958722 22 H 6.153064 7.252409 8.126395 7.257130 7.401057 23 H 6.166678 7.032829 8.014221 7.035530 6.942144 16 17 18 19 20 16 H 0.000000 17 H 2.422196 0.000000 18 C 4.963965 2.849716 0.000000 19 O 4.381220 2.519204 1.206509 0.000000 20 O 6.278447 4.068485 1.335015 2.250067 0.000000 21 H 6.633235 4.475484 1.887663 2.332589 0.972354 22 H 5.567571 3.773233 2.143030 3.172785 2.529596 23 H 4.936833 2.799716 2.123509 3.026268 2.681960 21 22 23 21 H 0.000000 22 H 3.453873 0.000000 23 H 3.542897 1.745885 0.000000 Stoichiometry C9H10BrO3(1+) Framework group C1[X(C9H10BrO3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.683053 -0.927315 -0.326314 2 6 0 1.320139 -0.316357 -0.146869 3 6 0 1.016158 0.937799 -0.781727 4 6 0 -0.170218 1.620581 -0.620447 5 6 0 -1.159848 1.075019 0.197310 6 6 0 -0.973744 -0.284357 0.782694 7 6 0 0.359191 -0.895455 0.603610 8 1 0 0.520648 -1.847077 1.095494 9 35 0 -2.270609 -1.488094 -0.169863 10 1 0 -1.312157 -0.307026 1.818346 11 8 0 -2.273480 1.643279 0.530424 12 6 0 -2.641497 2.957516 0.018500 13 1 0 -3.605563 3.166492 0.469042 14 1 0 -1.901633 3.691588 0.333688 15 1 0 -2.726914 2.912633 -1.066148 16 1 0 -0.314556 2.572536 -1.110173 17 1 0 1.767625 1.376074 -1.426452 18 6 0 3.785444 0.038371 0.076824 19 8 0 3.610830 1.214210 0.283164 20 8 0 4.968392 -0.575545 0.154321 21 1 0 5.646131 0.079901 0.392086 22 1 0 2.784659 -1.848916 0.247576 23 1 0 2.855069 -1.203270 -1.373011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9728146 0.3115967 0.2464588 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 465 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 684 primitive gaussians, 465 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1079.9013170742 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 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= 437 RedAO= T EigKep= 1.26D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262040/Gau-1013400.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 -0.000011 -0.000557 Ang= 0.06 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) = -3148.69805240 A.U. after 11 cycles NFock= 11 Conv=0.18D-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 -0.000180982 0.000289100 -0.000152870 2 6 -0.000023679 0.000151994 0.000430348 3 6 0.000023758 -0.000025506 -0.000065801 4 6 0.000185184 0.000138701 0.000014140 5 6 -0.000104939 0.000196490 0.000133911 6 6 -0.000094080 -0.000176849 -0.000030678 7 6 -0.000164474 -0.000079751 -0.000319708 8 1 -0.000000427 -0.000013878 0.000099428 9 35 0.000168356 -0.000392869 -0.000105091 10 1 -0.000131159 0.000310433 0.000065535 11 8 0.000263345 -0.000144752 0.000167860 12 6 -0.000299999 0.000091231 -0.000248495 13 1 0.000025411 -0.000014610 0.000016536 14 1 0.000039823 -0.000006065 0.000017105 15 1 0.000052352 -0.000011245 0.000000232 16 1 0.000026513 -0.000014685 0.000001087 17 1 -0.000045538 -0.000053157 0.000038714 18 6 -0.000040864 -0.000259853 -0.000209169 19 8 0.000080813 0.000036323 -0.000044699 20 8 0.000020150 -0.000046821 0.000154123 21 1 0.000015387 0.000004668 0.000000815 22 1 0.000077683 0.000068610 -0.000007009 23 1 0.000107367 -0.000047510 0.000043687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430348 RMS 0.000144535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440226 RMS 0.000093330 Search for a local minimum. Step number 11 out of a maximum of 118 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 7 8 9 10 11 DE= -1.96D-05 DEPred=-1.43D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 1.3732D+00 1.0668D-01 Trust test= 1.37D+00 RLast= 3.56D-02 DXMaxT set to 8.17D-01 ITU= 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00270 0.00496 0.00681 0.01404 0.01644 Eigenvalues --- 0.02097 0.02172 0.02199 0.02207 0.02240 Eigenvalues --- 0.02259 0.02272 0.02320 0.04695 0.05119 Eigenvalues --- 0.05362 0.06497 0.06707 0.09880 0.10391 Eigenvalues --- 0.10911 0.11696 0.13677 0.15835 0.15890 Eigenvalues --- 0.15991 0.16000 0.16003 0.16039 0.16126 Eigenvalues --- 0.17288 0.21864 0.23253 0.23392 0.24164 Eigenvalues --- 0.24862 0.24987 0.25230 0.26904 0.27566 Eigenvalues --- 0.29421 0.31190 0.32076 0.34066 0.34336 Eigenvalues --- 0.34363 0.34383 0.34825 0.35101 0.35657 Eigenvalues --- 0.36018 0.36447 0.40063 0.42599 0.42815 Eigenvalues --- 0.46429 0.46593 0.46951 0.47667 0.53319 Eigenvalues --- 0.53664 0.55389 1.03609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-2.00188179D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.54547 -1.49447 -0.23596 0.14590 0.03223 RFO-DIIS coefs: 0.04688 -0.04005 Iteration 1 RMS(Cart)= 0.00857628 RMS(Int)= 0.00003301 Iteration 2 RMS(Cart)= 0.00006478 RMS(Int)= 0.00001437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84277 0.00021 0.00043 0.00024 0.00067 2.84344 R2 2.87234 0.00028 0.00208 -0.00067 0.00142 2.87376 R3 2.06060 -0.00007 -0.00036 0.00011 -0.00025 2.06035 R4 2.07122 -0.00001 0.00001 -0.00017 -0.00017 2.07106 R5 2.71776 -0.00000 -0.00111 0.00059 -0.00053 2.71723 R6 2.55077 0.00000 -0.00070 0.00046 -0.00024 2.55053 R7 2.60460 -0.00005 -0.00018 0.00006 -0.00012 2.60447 R8 2.04620 -0.00006 0.00008 -0.00010 -0.00002 2.04618 R9 2.63597 0.00008 0.00157 -0.00121 0.00035 2.63632 R10 2.04133 0.00002 -0.00054 0.00053 -0.00001 2.04132 R11 2.81893 0.00017 0.00072 -0.00026 0.00047 2.81940 R12 2.44503 -0.00004 0.00123 -0.00140 -0.00017 2.44486 R13 2.79157 0.00008 0.00184 -0.00087 0.00098 2.79255 R14 3.79746 -0.00044 -0.00152 0.00075 -0.00076 3.79669 R15 2.05938 -0.00008 0.00138 -0.00181 -0.00042 2.05896 R16 2.04720 -0.00004 -0.00042 0.00021 -0.00022 2.04698 R17 2.75455 -0.00027 -0.00181 0.00012 -0.00169 2.75285 R18 2.04936 0.00001 0.00002 0.00005 0.00007 2.04943 R19 2.05764 0.00002 0.00010 0.00005 0.00015 2.05778 R20 2.05778 0.00002 0.00015 -0.00001 0.00014 2.05792 R21 2.27997 0.00000 -0.00052 0.00029 -0.00022 2.27975 R22 2.52281 -0.00015 0.00027 -0.00033 -0.00006 2.52275 R23 1.83748 0.00000 -0.00012 0.00008 -0.00004 1.83745 A1 1.94703 -0.00003 -0.00348 0.00147 -0.00201 1.94502 A2 1.94432 0.00001 -0.00054 0.00111 0.00058 1.94489 A3 1.93730 0.00001 0.00196 -0.00171 0.00024 1.93754 A4 1.90688 0.00001 0.00207 -0.00075 0.00133 1.90821 A5 1.87488 -0.00001 0.00011 -0.00071 -0.00060 1.87427 A6 1.84958 0.00001 0.00011 0.00047 0.00059 1.85017 A7 2.08634 -0.00016 -0.00261 0.00103 -0.00159 2.08475 A8 2.13776 0.00003 0.00115 -0.00066 0.00049 2.13824 A9 2.05905 0.00014 0.00144 -0.00036 0.00107 2.06012 A10 2.16793 0.00005 0.00108 -0.00037 0.00070 2.16863 A11 2.05909 -0.00001 -0.00003 -0.00015 -0.00017 2.05892 A12 2.05616 -0.00003 -0.00106 0.00052 -0.00053 2.05563 A13 2.07776 -0.00008 -0.00099 0.00002 -0.00098 2.07678 A14 2.09269 0.00003 -0.00087 0.00106 0.00019 2.09288 A15 2.11257 0.00005 0.00178 -0.00107 0.00071 2.11328 A16 2.09204 0.00002 -0.00047 0.00067 0.00021 2.09226 A17 2.20161 -0.00023 0.00205 -0.00259 -0.00055 2.20106 A18 1.98951 0.00021 -0.00157 0.00190 0.00033 1.98984 A19 2.02860 0.00004 0.00086 -0.00045 0.00040 2.02900 A20 1.85391 -0.00008 -0.00453 0.00077 -0.00373 1.85017 A21 1.93173 0.00009 0.00172 0.00081 0.00246 1.93420 A22 1.85152 -0.00004 -0.00160 -0.00050 -0.00206 1.84946 A23 1.96796 0.00005 0.00505 -0.00143 0.00356 1.97152 A24 1.81070 -0.00009 -0.00288 0.00107 -0.00180 1.80890 A25 2.13211 -0.00015 -0.00186 0.00037 -0.00148 2.13063 A26 2.12141 0.00017 0.00288 -0.00095 0.00191 2.12332 A27 2.02954 -0.00001 -0.00105 0.00059 -0.00047 2.02906 A28 2.12102 -0.00023 0.00237 -0.00324 -0.00087 2.12014 A29 1.82583 0.00004 0.00037 0.00019 0.00056 1.82639 A30 1.91201 0.00003 0.00170 -0.00112 0.00058 1.91259 A31 1.90971 0.00005 0.00028 0.00011 0.00038 1.91009 A32 1.93251 -0.00004 -0.00120 0.00059 -0.00061 1.93190 A33 1.93053 -0.00001 -0.00042 0.00033 -0.00009 1.93044 A34 1.94918 -0.00006 -0.00061 -0.00011 -0.00071 1.94846 A35 2.16467 -0.00001 -0.00093 0.00021 -0.00067 2.16399 A36 1.94539 0.00008 0.00127 -0.00070 0.00061 1.94600 A37 2.17303 -0.00008 -0.00048 0.00048 0.00004 2.17307 A38 1.89846 -0.00001 -0.00001 -0.00030 -0.00032 1.89814 D1 0.95891 0.00005 0.01247 0.00044 0.01291 0.97182 D2 -2.17253 0.00005 0.01741 -0.00102 0.01639 -2.15614 D3 3.09503 0.00005 0.01228 0.00132 0.01360 3.10862 D4 -0.03641 0.00005 0.01721 -0.00014 0.01707 -0.01933 D5 -1.13143 0.00008 0.01334 0.00151 0.01486 -1.11657 D6 2.02032 0.00008 0.01828 0.00006 0.01833 2.03866 D7 -0.21581 -0.00005 -0.01141 -0.00151 -0.01292 -0.22873 D8 2.94095 -0.00002 -0.01094 -0.00098 -0.01192 2.92903 D9 -2.37329 -0.00005 -0.00982 -0.00340 -0.01322 -2.38650 D10 0.78348 -0.00002 -0.00936 -0.00287 -0.01222 0.77126 D11 1.91101 -0.00007 -0.01106 -0.00320 -0.01425 1.89675 D12 -1.21542 -0.00003 -0.01060 -0.00267 -0.01326 -1.22868 D13 -3.07321 -0.00007 -0.00293 0.00045 -0.00250 -3.07571 D14 0.06592 -0.00003 -0.00465 0.00156 -0.00309 0.06284 D15 0.05868 -0.00007 -0.00765 0.00183 -0.00583 0.05285 D16 -3.08537 -0.00003 -0.00937 0.00295 -0.00641 -3.09178 D17 3.13390 0.00000 0.00059 0.00076 0.00133 3.13523 D18 -0.02621 -0.00002 -0.00236 0.00123 -0.00114 -0.02735 D19 0.00231 0.00001 0.00547 -0.00068 0.00478 0.00709 D20 3.12539 -0.00002 0.00252 -0.00021 0.00230 3.12769 D21 -0.00990 0.00006 0.00651 -0.00168 0.00484 -0.00506 D22 3.11235 0.00004 0.00193 -0.00136 0.00060 3.11295 D23 3.13415 0.00002 0.00822 -0.00279 0.00543 3.13957 D24 -0.02679 0.00000 0.00365 -0.00247 0.00118 -0.02561 D25 -0.09541 0.00002 -0.00318 0.00035 -0.00281 -0.09823 D26 3.03805 0.00000 -0.00140 -0.00242 -0.00381 3.03424 D27 3.06575 0.00004 0.00147 -0.00000 0.00149 3.06724 D28 -0.08397 0.00002 0.00325 -0.00277 0.00049 -0.08348 D29 0.14687 -0.00007 0.00133 0.00065 0.00197 0.14885 D30 -1.90756 0.00002 0.00597 0.00099 0.00697 -1.90059 D31 2.42116 0.00012 0.01091 -0.00104 0.00988 2.43105 D32 -2.98753 -0.00005 -0.00026 0.00312 0.00286 -2.98467 D33 1.24122 0.00004 0.00438 0.00346 0.00785 1.24907 D34 -0.71324 0.00014 0.00932 0.00143 0.01077 -0.70247 D35 0.04044 0.00004 0.00185 0.00210 0.00395 0.04438 D36 -3.10887 0.00002 0.00354 -0.00053 0.00300 -3.10587 D37 -0.10006 0.00006 -0.00260 -0.00042 -0.00302 -0.10308 D38 3.05913 0.00008 0.00016 -0.00086 -0.00069 3.05844 D39 1.95569 -0.00004 -0.00887 -0.00006 -0.00893 1.94676 D40 -1.16831 -0.00002 -0.00611 -0.00050 -0.00661 -1.17492 D41 -2.35704 -0.00015 -0.01073 0.00022 -0.01053 -2.36756 D42 0.80215 -0.00013 -0.00797 -0.00021 -0.00820 0.79395 D43 -3.13719 0.00000 -0.00058 -0.00008 -0.00067 -3.13786 D44 -1.06499 -0.00000 -0.00095 0.00017 -0.00079 -1.06578 D45 1.07724 -0.00002 -0.00043 -0.00062 -0.00105 1.07619 D46 3.11714 -0.00003 0.00242 -0.00309 -0.00068 3.11646 D47 -0.00919 0.00000 0.00288 -0.00255 0.00033 -0.00886 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.035660 0.001800 NO RMS Displacement 0.008580 0.001200 NO Predicted change in Energy=-9.999888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148237 -0.063748 -0.058677 2 6 0 -0.160845 0.010357 1.444128 3 6 0 1.084772 0.008624 2.162451 4 6 0 1.187690 -0.002121 3.536790 5 6 0 0.021319 -0.005921 4.302175 6 6 0 -1.306159 0.128450 3.634570 7 6 0 -1.304892 0.063808 2.158230 8 1 0 -2.275178 0.080941 1.676980 9 35 0 -1.980903 1.960980 4.106940 10 1 0 -2.037394 -0.539581 4.088612 11 8 0 -0.046239 -0.127677 5.588425 12 6 0 1.154592 -0.225525 6.407292 13 1 0 0.786779 -0.320478 7.423097 14 1 0 1.721738 -1.109363 6.119287 15 1 0 1.743921 0.683510 6.296469 16 1 0 2.161317 -0.029534 4.003877 17 1 0 2.002416 0.013338 1.587696 18 6 0 0.619445 -1.281565 -0.548782 19 8 0 1.335284 -1.954281 0.151510 20 8 0 0.415926 -1.496906 -1.850466 21 1 0 0.941028 -2.267587 -2.125701 22 1 0 -1.159739 -0.087164 -0.464934 23 1 0 0.330976 0.821624 -0.491796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504684 0.000000 3 C 2.541448 1.437899 0.000000 4 C 3.836128 2.489565 1.378228 0.000000 5 C 4.364530 2.863893 2.389469 1.395082 0.000000 6 C 3.875280 2.474616 2.810345 2.499178 1.491961 7 C 2.503757 1.349682 2.390305 2.849164 2.521943 8 H 2.749058 2.128288 3.395612 3.931571 3.488996 9 Br 4.981019 3.769364 4.122025 3.770785 2.813487 10 H 4.582067 3.288946 3.709252 3.315802 2.137452 11 O 5.648384 4.148178 3.610410 2.397405 1.293764 12 C 6.597900 5.139943 4.251867 2.879373 2.400844 13 H 7.544342 6.062633 5.279347 3.919881 3.228781 14 H 6.538911 5.162848 4.160790 2.860155 2.722298 15 H 6.672821 5.256090 4.240289 2.897467 2.723946 16 H 4.673281 3.456348 2.133367 1.080218 2.160817 17 H 2.709574 2.168021 1.082791 2.112577 3.360582 18 C 1.520729 2.499921 3.038404 4.318770 5.051417 19 O 2.412286 2.787304 2.821283 3.910605 4.769763 20 O 2.362780 3.668632 4.337912 5.643804 6.343008 21 H 3.211852 4.375709 4.856959 6.103849 6.875943 22 H 1.090288 2.156807 3.456900 4.640199 4.911907 23 H 1.095957 2.155886 2.876492 4.200240 4.874718 6 7 8 9 10 6 C 0.000000 7 C 1.477754 0.000000 8 H 2.184814 1.083213 0.000000 9 Br 2.009124 2.802449 3.086398 0.000000 10 H 1.089552 2.151049 2.501511 2.501266 0.000000 11 O 2.338920 3.658840 4.506783 3.209394 2.526619 12 C 3.724054 4.918058 5.850906 4.461362 3.957738 13 H 4.351421 5.678167 6.523387 4.884876 4.375243 14 H 4.107817 5.121209 6.093131 5.214029 4.310379 15 H 4.086170 5.177288 6.152717 4.505583 4.546309 16 H 3.490664 3.928069 5.010902 4.596820 4.230426 17 H 3.892250 3.356537 4.279060 5.099679 4.783343 18 C 4.816277 3.583437 3.897343 6.241126 5.395810 19 O 4.842179 3.882028 4.416404 6.478564 5.373743 20 O 5.974360 4.633216 4.708983 7.293315 6.496761 21 H 6.631106 5.369509 5.506355 8.078630 7.104555 22 H 4.107780 2.631512 2.420798 5.076537 4.659372 23 H 4.493061 3.205150 3.470482 5.271744 5.333123 11 12 13 14 15 11 O 0.000000 12 C 1.456747 0.000000 13 H 2.024133 1.084510 0.000000 14 H 2.090757 1.088931 1.787850 0.000000 15 H 2.089024 1.089006 1.787009 1.801743 0.000000 16 H 2.719141 2.613103 3.696629 2.415413 2.436931 17 H 4.496966 4.899424 5.970017 4.677024 4.763244 18 C 6.280119 7.056101 8.031347 6.760758 7.209954 19 O 5.899588 6.492770 7.473028 6.039669 6.699661 20 O 7.577960 8.387646 9.355239 8.085314 8.537584 21 H 8.066080 8.776536 9.746516 8.362465 8.960277 22 H 6.155053 7.252776 8.128001 7.259460 7.398767 23 H 6.165432 7.026541 8.009849 7.026332 6.935130 16 17 18 19 20 16 H 0.000000 17 H 2.421780 0.000000 18 C 4.967057 2.855507 0.000000 19 O 4.384942 2.525711 1.206391 0.000000 20 O 6.282746 4.076610 1.334981 2.249959 0.000000 21 H 6.638502 4.485363 1.887413 2.332228 0.972335 22 H 5.568034 3.771288 2.144556 3.176675 2.527804 23 H 4.928051 2.787709 2.123645 3.021278 2.688640 21 22 23 21 H 0.000000 22 H 3.453348 0.000000 23 H 3.547540 1.746095 0.000000 Stoichiometry C9H10BrO3(1+) Framework group C1[X(C9H10BrO3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.682056 -0.923121 -0.338062 2 6 0 1.318089 -0.315349 -0.152913 3 6 0 1.010279 0.937437 -0.787998 4 6 0 -0.177088 1.618191 -0.625989 5 6 0 -1.161842 1.073319 0.198405 6 6 0 -0.970969 -0.284385 0.786756 7 6 0 0.362947 -0.893852 0.605162 8 1 0 0.527302 -1.843427 1.099780 9 35 0 -2.263810 -1.489164 -0.169095 10 1 0 -1.312619 -0.309796 1.821045 11 8 0 -2.273887 1.641782 0.536090 12 6 0 -2.646147 2.951803 0.019001 13 1 0 -3.607751 3.162982 0.473848 14 1 0 -1.905510 3.688999 0.325220 15 1 0 -2.737785 2.900947 -1.064949 16 1 0 -0.324100 2.569181 -1.116782 17 1 0 1.760074 1.377193 -1.433644 18 6 0 3.781630 0.041680 0.077527 19 8 0 3.604987 1.217093 0.283879 20 8 0 4.963929 -0.572139 0.164532 21 1 0 5.639175 0.083244 0.409385 22 1 0 2.784452 -1.851214 0.224866 23 1 0 2.856143 -1.185590 -1.387788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9727759 0.3122477 0.2470209 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 465 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 684 primitive gaussians, 465 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1080.4097446517 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 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= 437 RedAO= T EigKep= 1.27D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262040/Gau-1013400.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000015 -0.000061 -0.000671 Ang= 0.08 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) = -3148.69806400 A.U. after 11 cycles NFock= 11 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 -0.000151516 -0.000086248 -0.000044572 2 6 -0.000031556 0.000017283 -0.000089773 3 6 0.000213470 0.000024024 0.000094110 4 6 -0.000058667 0.000003752 -0.000085925 5 6 -0.000120831 -0.000014282 -0.000087253 6 6 0.000102260 -0.000056932 -0.000092048 7 6 -0.000063373 0.000005472 0.000305302 8 1 0.000009123 0.000005512 -0.000045551 9 35 -0.000024461 0.000015115 -0.000021145 10 1 0.000007403 0.000076508 -0.000051365 11 8 -0.000043314 -0.000060435 0.000015253 12 6 0.000074947 0.000022455 0.000095708 13 1 0.000016277 0.000010010 0.000000700 14 1 -0.000011528 -0.000002447 0.000007938 15 1 0.000005404 -0.000016320 0.000011694 16 1 -0.000012507 0.000012989 0.000011504 17 1 -0.000043545 0.000021980 -0.000028732 18 6 -0.000153777 0.000083326 -0.000231902 19 8 0.000124103 -0.000059595 0.000048364 20 8 -0.000035949 -0.000012648 0.000179493 21 1 0.000048321 -0.000004820 -0.000036652 22 1 0.000049563 0.000017399 -0.000017782 23 1 0.000100152 -0.000002097 0.000062633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305302 RMS 0.000080506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181147 RMS 0.000047122 Search for a local minimum. Step number 12 out of a maximum of 118 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 7 8 9 10 11 12 DE= -1.16D-05 DEPred=-1.00D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 1.3732D+00 1.7564D-01 Trust test= 1.16D+00 RLast= 5.85D-02 DXMaxT set to 8.17D-01 ITU= 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00247 0.00399 0.00732 0.01405 0.01646 Eigenvalues --- 0.02132 0.02173 0.02198 0.02210 0.02232 Eigenvalues --- 0.02258 0.02287 0.02347 0.04720 0.05098 Eigenvalues --- 0.05406 0.06510 0.06693 0.09862 0.10389 Eigenvalues --- 0.10906 0.11756 0.13672 0.15868 0.15921 Eigenvalues --- 0.15991 0.16001 0.16029 0.16053 0.16290 Eigenvalues --- 0.17320 0.22188 0.23242 0.23644 0.24188 Eigenvalues --- 0.24971 0.25028 0.25223 0.27205 0.27588 Eigenvalues --- 0.29440 0.31221 0.31970 0.33932 0.34225 Eigenvalues --- 0.34367 0.34384 0.34756 0.35102 0.35663 Eigenvalues --- 0.36021 0.36217 0.41289 0.42794 0.43184 Eigenvalues --- 0.46428 0.46560 0.46888 0.47905 0.53308 Eigenvalues --- 0.53644 0.55540 1.03834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.70334591D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68167 -0.77069 -0.10107 0.45715 -0.08804 RFO-DIIS coefs: -0.04695 -0.26095 0.12888 Iteration 1 RMS(Cart)= 0.00367705 RMS(Int)= 0.00002540 Iteration 2 RMS(Cart)= 0.00001017 RMS(Int)= 0.00002383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84344 0.00004 0.00030 -0.00008 0.00022 2.84366 R2 2.87376 -0.00000 0.00070 -0.00056 0.00014 2.87391 R3 2.06035 -0.00004 -0.00003 -0.00015 -0.00018 2.06017 R4 2.07106 0.00002 -0.00021 0.00023 0.00002 2.07108 R5 2.71723 0.00010 0.00001 0.00016 0.00019 2.71743 R6 2.55053 0.00007 -0.00027 0.00043 0.00017 2.55070 R7 2.60447 -0.00002 -0.00001 -0.00005 -0.00004 2.60443 R8 2.04618 -0.00002 -0.00024 0.00019 -0.00004 2.04614 R9 2.63632 0.00005 0.00050 -0.00032 0.00017 2.63649 R10 2.04132 -0.00001 -0.00013 0.00009 -0.00003 2.04128 R11 2.81940 -0.00006 -0.00007 -0.00016 -0.00025 2.81915 R12 2.44486 0.00013 0.00003 0.00025 0.00029 2.44515 R13 2.79255 -0.00018 -0.00031 -0.00006 -0.00038 2.79217 R14 3.79669 0.00002 -0.00019 0.00047 0.00028 3.79698 R15 2.05896 -0.00007 0.00093 -0.00120 -0.00027 2.05869 R16 2.04698 0.00001 -0.00017 0.00019 0.00003 2.04700 R17 2.75285 0.00014 -0.00054 0.00066 0.00012 2.75297 R18 2.04943 -0.00001 0.00007 -0.00008 -0.00001 2.04942 R19 2.05778 -0.00001 0.00005 -0.00004 0.00001 2.05779 R20 2.05792 -0.00001 0.00003 -0.00005 -0.00002 2.05790 R21 2.27975 0.00013 0.00024 -0.00011 0.00012 2.27987 R22 2.52275 -0.00014 -0.00030 -0.00001 -0.00032 2.52243 R23 1.83745 0.00004 0.00003 0.00007 0.00010 1.83754 A1 1.94502 0.00012 -0.00003 0.00026 0.00023 1.94525 A2 1.94489 -0.00001 0.00057 0.00009 0.00067 1.94556 A3 1.93754 -0.00007 -0.00086 -0.00020 -0.00107 1.93648 A4 1.90821 -0.00004 -0.00049 0.00110 0.00062 1.90882 A5 1.87427 -0.00005 0.00013 -0.00120 -0.00107 1.87320 A6 1.85017 0.00004 0.00068 -0.00009 0.00060 1.85077 A7 2.08475 0.00005 -0.00046 0.00041 -0.00002 2.08473 A8 2.13824 -0.00002 -0.00014 0.00009 -0.00002 2.13823 A9 2.06012 -0.00003 0.00055 -0.00050 0.00004 2.06016 A10 2.16863 -0.00008 -0.00032 0.00008 -0.00026 2.16837 A11 2.05892 -0.00001 -0.00026 -0.00004 -0.00029 2.05863 A12 2.05563 0.00009 0.00058 -0.00004 0.00055 2.05618 A13 2.07678 0.00005 -0.00008 0.00024 0.00011 2.07689 A14 2.09288 -0.00001 0.00007 -0.00005 0.00005 2.09292 A15 2.11328 -0.00004 -0.00002 -0.00017 -0.00017 2.11311 A16 2.09226 -0.00002 0.00000 -0.00014 -0.00021 2.09204 A17 2.20106 0.00000 0.00007 0.00002 0.00013 2.20119 A18 1.98984 0.00002 -0.00007 0.00012 0.00009 1.98992 A19 2.02900 0.00003 0.00015 0.00002 0.00008 2.02908 A20 1.85017 0.00004 -0.00114 0.00035 -0.00082 1.84936 A21 1.93420 0.00003 0.00169 -0.00064 0.00113 1.93533 A22 1.84946 -0.00004 -0.00040 -0.00046 -0.00090 1.84856 A23 1.97152 -0.00004 0.00044 0.00016 0.00067 1.97219 A24 1.80890 -0.00001 -0.00121 0.00069 -0.00052 1.80839 A25 2.13063 0.00005 -0.00026 0.00023 -0.00007 2.13055 A26 2.12332 -0.00007 0.00021 -0.00044 -0.00019 2.12313 A27 2.02906 0.00002 -0.00001 0.00022 0.00025 2.02931 A28 2.12014 0.00011 -0.00046 0.00099 0.00053 2.12067 A29 1.82639 0.00002 -0.00007 0.00037 0.00030 1.82669 A30 1.91259 -0.00001 0.00009 -0.00009 0.00000 1.91259 A31 1.91009 0.00002 0.00015 0.00012 0.00027 1.91036 A32 1.93190 -0.00001 -0.00012 -0.00010 -0.00021 1.93168 A33 1.93044 -0.00002 0.00013 -0.00031 -0.00018 1.93026 A34 1.94846 -0.00000 -0.00017 0.00003 -0.00014 1.94833 A35 2.16399 0.00002 -0.00007 0.00007 -0.00006 2.16393 A36 1.94600 0.00000 0.00013 0.00003 0.00009 1.94609 A37 2.17307 -0.00003 0.00013 -0.00010 -0.00004 2.17303 A38 1.89814 0.00003 -0.00042 0.00062 0.00020 1.89834 D1 0.97182 -0.00001 0.00484 -0.00096 0.00388 0.97569 D2 -2.15614 -0.00002 0.00487 -0.00128 0.00358 -2.15256 D3 3.10862 0.00003 0.00460 0.00071 0.00531 3.11393 D4 -0.01933 0.00002 0.00463 0.00038 0.00502 -0.01432 D5 -1.11657 0.00003 0.00527 0.00053 0.00580 -1.11078 D6 2.03866 0.00002 0.00530 0.00020 0.00550 2.04416 D7 -0.22873 -0.00001 -0.00926 -0.00001 -0.00928 -0.23801 D8 2.92903 0.00002 -0.00842 0.00008 -0.00834 2.92069 D9 -2.38650 -0.00006 -0.00963 -0.00108 -0.01071 -2.39722 D10 0.77126 -0.00003 -0.00879 -0.00099 -0.00978 0.76148 D11 1.89675 -0.00006 -0.01026 -0.00090 -0.01116 1.88559 D12 -1.22868 -0.00004 -0.00942 -0.00081 -0.01022 -1.23890 D13 -3.07571 0.00000 -0.00061 0.00063 0.00002 -3.07569 D14 0.06284 0.00001 -0.00186 0.00173 -0.00014 0.06269 D15 0.05285 0.00002 -0.00064 0.00094 0.00030 0.05315 D16 -3.09178 0.00002 -0.00190 0.00204 0.00014 -3.09165 D17 3.13523 0.00000 0.00108 -0.00043 0.00065 3.13588 D18 -0.02735 -0.00000 -0.00055 0.00035 -0.00020 -0.02756 D19 0.00709 -0.00001 0.00110 -0.00076 0.00037 0.00746 D20 3.12769 -0.00001 -0.00053 0.00002 -0.00049 3.12720 D21 -0.00506 -0.00000 0.00103 -0.00040 0.00062 -0.00444 D22 3.11295 0.00000 -0.00061 0.00059 -0.00005 3.11290 D23 3.13957 -0.00001 0.00229 -0.00150 0.00078 3.14035 D24 -0.02561 -0.00000 0.00064 -0.00051 0.00012 -0.02549 D25 -0.09823 -0.00001 -0.00178 -0.00031 -0.00212 -0.10034 D26 3.03424 0.00000 -0.00143 0.00005 -0.00139 3.03285 D27 3.06724 -0.00002 -0.00010 -0.00131 -0.00145 3.06579 D28 -0.08348 -0.00000 0.00024 -0.00096 -0.00072 -0.08420 D29 0.14885 0.00002 0.00224 0.00043 0.00268 0.15153 D30 -1.90059 0.00003 0.00361 0.00075 0.00434 -1.89626 D31 2.43105 0.00001 0.00480 0.00006 0.00484 2.43589 D32 -2.98467 0.00001 0.00190 0.00012 0.00203 -2.98264 D33 1.24907 0.00002 0.00327 0.00044 0.00369 1.25276 D34 -0.70247 -0.00000 0.00446 -0.00025 0.00420 -0.69828 D35 0.04438 -0.00000 0.00050 0.00055 0.00104 0.04543 D36 -3.10587 0.00001 0.00084 0.00089 0.00173 -3.10414 D37 -0.10308 -0.00001 -0.00191 0.00011 -0.00181 -0.10489 D38 3.05844 -0.00001 -0.00036 -0.00062 -0.00099 3.05744 D39 1.94676 0.00002 -0.00366 0.00023 -0.00342 1.94333 D40 -1.17492 0.00003 -0.00210 -0.00050 -0.00260 -1.17752 D41 -2.36756 -0.00003 -0.00512 0.00087 -0.00423 -2.37180 D42 0.79395 -0.00003 -0.00357 0.00014 -0.00341 0.79054 D43 -3.13786 -0.00001 -0.00099 -0.00063 -0.00163 -3.13948 D44 -1.06578 -0.00002 -0.00112 -0.00059 -0.00171 -1.06749 D45 1.07619 -0.00001 -0.00118 -0.00053 -0.00171 1.07448 D46 3.11646 -0.00005 -0.00144 -0.00139 -0.00282 3.11365 D47 -0.00886 -0.00003 -0.00056 -0.00130 -0.00187 -0.01074 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.016012 0.001800 NO RMS Displacement 0.003677 0.001200 NO Predicted change in Energy=-1.022208D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146698 -0.062770 -0.058883 2 6 0 -0.159808 0.010764 1.444063 3 6 0 1.085748 0.011354 2.162701 4 6 0 1.188041 0.000293 3.537061 5 6 0 0.021329 -0.006988 4.302067 6 6 0 -1.305857 0.126814 3.634060 7 6 0 -1.304210 0.061911 2.157931 8 1 0 -2.274313 0.077668 1.676236 9 35 0 -1.978604 1.960824 4.104162 10 1 0 -2.038348 -0.539287 4.088573 11 8 0 -0.046628 -0.130928 5.588239 12 6 0 1.153623 -0.226532 6.408330 13 1 0 0.785282 -0.322421 7.423852 14 1 0 1.722780 -1.109233 6.120793 15 1 0 1.741483 0.683547 6.298386 16 1 0 2.161464 -0.025312 4.004633 17 1 0 2.003314 0.018048 1.587884 18 6 0 0.618980 -1.281737 -0.549502 19 8 0 1.340630 -1.950730 0.148499 20 8 0 0.407453 -1.502034 -1.848905 21 1 0 0.933457 -2.271712 -2.125404 22 1 0 -1.157711 -0.082789 -0.466284 23 1 0 0.336212 0.821428 -0.490317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504801 0.000000 3 C 2.541624 1.438001 0.000000 4 C 3.836185 2.489466 1.378205 0.000000 5 C 4.364542 2.863793 2.389605 1.395172 0.000000 6 C 3.875231 2.474466 2.810338 2.498988 1.491830 7 C 2.503926 1.349770 2.390497 2.849054 2.521729 8 H 2.749019 2.128266 3.395741 3.931482 3.488858 9 Br 4.978128 3.766547 4.118246 3.767350 2.812682 10 H 4.583318 3.290122 3.711086 3.317364 2.138034 11 O 5.648420 4.148141 3.610655 2.397699 1.293915 12 C 6.598674 5.140559 4.252830 2.880420 2.401382 13 H 7.545020 6.063174 5.280283 3.920906 3.229344 14 H 6.540522 5.164333 4.162694 2.862284 2.723535 15 H 6.673611 5.256614 4.240957 2.897939 2.724162 16 H 4.673455 3.456316 2.133360 1.080200 2.160783 17 H 2.709414 2.167909 1.082768 2.112882 3.360905 18 C 1.520806 2.500275 3.040724 4.320582 5.051722 19 O 2.412373 2.788774 2.823429 3.913071 4.771878 20 O 2.362783 3.667968 4.340900 5.645789 6.341823 21 H 3.211957 4.375617 4.860394 6.106581 6.875561 22 H 1.090194 2.157310 3.457388 4.640713 4.912540 23 H 1.095967 2.155235 2.873418 4.197576 4.873640 6 7 8 9 10 6 C 0.000000 7 C 1.477555 0.000000 8 H 2.184811 1.083227 0.000000 9 Br 2.009273 2.801516 3.086834 0.000000 10 H 1.089412 2.151227 2.501137 2.500873 0.000000 11 O 2.338996 3.658648 4.506646 3.210988 2.526401 12 C 3.724308 4.918336 5.851154 4.461453 3.958253 13 H 4.351689 5.678345 6.523518 4.885961 4.375386 14 H 4.109050 5.122355 6.094225 5.214623 4.312869 15 H 4.085935 5.177455 6.152884 4.503898 4.545956 16 H 3.490384 3.927952 5.010804 4.592908 4.231978 17 H 3.892206 3.356574 4.278955 5.095262 4.785300 18 C 4.815725 3.582492 3.895259 6.238448 5.396700 19 O 4.844503 3.883776 4.417714 6.478027 5.379019 20 O 5.970886 4.629304 4.702547 7.288598 6.493264 21 H 6.628640 5.366555 5.501077 8.074773 7.102565 22 H 4.108369 2.632281 2.421350 5.073381 4.661613 23 H 4.493257 3.206410 3.473034 5.269329 5.334446 11 12 13 14 15 11 O 0.000000 12 C 1.456809 0.000000 13 H 2.024406 1.084506 0.000000 14 H 2.090813 1.088934 1.787718 0.000000 15 H 2.089263 1.088995 1.786886 1.801652 0.000000 16 H 2.719308 2.614190 3.697730 2.417739 2.437246 17 H 4.497476 4.900866 5.971435 4.679394 4.764480 18 C 6.280069 7.057672 8.032578 6.763207 7.212207 19 O 5.901435 6.495638 7.475999 6.043381 6.702328 20 O 7.576096 8.388421 9.355120 8.087056 8.540185 21 H 8.064974 8.778146 9.747306 8.365056 8.963632 22 H 6.155815 7.254188 8.129384 7.262258 7.399550 23 H 6.164608 7.025504 8.009002 7.025440 6.933995 16 17 18 19 20 16 H 0.000000 17 H 2.422306 0.000000 18 C 4.969709 2.859063 0.000000 19 O 4.387570 2.527265 1.206456 0.000000 20 O 6.286587 4.082762 1.334812 2.249838 0.000000 21 H 6.643167 4.491782 1.887435 2.332264 0.972387 22 H 5.568601 3.771187 2.145002 3.179445 2.525003 23 H 4.924743 2.782727 2.122914 3.016919 2.692455 21 22 23 21 H 0.000000 22 H 3.452108 0.000000 23 H 3.549328 1.746422 0.000000 Stoichiometry C9H10BrO3(1+) Framework group C1[X(C9H10BrO3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.681751 -0.921010 -0.340123 2 6 0 1.317394 -0.314145 -0.153923 3 6 0 1.007402 0.937280 -0.790859 4 6 0 -0.180432 1.616970 -0.628005 5 6 0 -1.163029 1.072873 0.199624 6 6 0 -0.970446 -0.284282 0.788350 7 6 0 0.363833 -0.892391 0.606494 8 1 0 0.529919 -1.841156 1.102117 9 35 0 -2.260782 -1.490278 -0.169661 10 1 0 -1.313272 -0.311443 1.822057 11 8 0 -2.274562 1.641397 0.539465 12 6 0 -2.649921 2.950078 0.021051 13 1 0 -3.611069 3.160635 0.477136 14 1 0 -1.910004 3.688973 0.324916 15 1 0 -2.743388 2.897744 -1.062663 16 1 0 -0.329379 2.566950 -1.120128 17 1 0 1.756009 1.376366 -1.438298 18 6 0 3.781168 0.043415 0.077029 19 8 0 3.605952 1.220301 0.276467 20 8 0 4.961649 -0.572218 0.172862 21 1 0 5.637507 0.083287 0.415894 22 1 0 2.784769 -1.850744 0.219793 23 1 0 2.855642 -1.179437 -1.390894 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9722680 0.3124100 0.2471505 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 465 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 684 primitive gaussians, 465 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1080.4764735496 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 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= 437 RedAO= T EigKep= 1.28D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262040/Gau-1013400.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000053 -0.000031 -0.000322 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) = -3148.69806630 A.U. after 10 cycles NFock= 10 Conv=0.62D-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 -0.000075785 -0.000095419 0.000027766 2 6 -0.000044867 -0.000036036 -0.000090402 3 6 0.000069930 0.000015887 0.000039138 4 6 -0.000048263 -0.000038966 -0.000020679 5 6 -0.000014465 0.000006482 0.000032175 6 6 0.000049316 -0.000032770 -0.000055566 7 6 0.000011067 0.000002896 0.000133009 8 1 0.000009867 0.000008508 -0.000024689 9 35 -0.000043724 0.000077320 0.000026801 10 1 0.000027387 -0.000004121 -0.000021863 11 8 -0.000076663 -0.000010631 -0.000081842 12 6 0.000122643 -0.000004181 0.000040556 13 1 -0.000032268 0.000010488 -0.000013266 14 1 -0.000016671 -0.000003935 -0.000014118 15 1 -0.000011698 0.000000764 -0.000014415 16 1 0.000007862 -0.000000696 0.000019535 17 1 -0.000007342 0.000017204 -0.000005831 18 6 -0.000014655 0.000052281 -0.000049631 19 8 0.000035602 0.000001624 0.000033157 20 8 -0.000025293 -0.000021505 0.000022284 21 1 0.000007337 0.000010359 0.000001919 22 1 0.000020263 0.000027319 0.000008587 23 1 0.000050418 0.000017128 0.000007375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133009 RMS 0.000041779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090937 RMS 0.000024729 Search for a local minimum. Step number 13 out of a maximum of 118 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 7 8 9 10 11 12 13 DE= -2.31D-06 DEPred=-1.02D-06 R= 2.26D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 1.3732D+00 9.1063D-02 Trust test= 2.26D+00 RLast= 3.04D-02 DXMaxT set to 8.17D-01 ITU= 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00169 0.00377 0.00735 0.01392 0.01635 Eigenvalues --- 0.02120 0.02175 0.02204 0.02213 0.02233 Eigenvalues --- 0.02260 0.02270 0.02306 0.04559 0.05223 Eigenvalues --- 0.05435 0.06464 0.06707 0.09866 0.10387 Eigenvalues --- 0.10906 0.11686 0.13726 0.15874 0.15904 Eigenvalues --- 0.15986 0.16003 0.16039 0.16099 0.16266 Eigenvalues --- 0.17301 0.21904 0.23234 0.23515 0.24186 Eigenvalues --- 0.24963 0.25026 0.25470 0.27344 0.27541 Eigenvalues --- 0.30349 0.31390 0.31999 0.34159 0.34361 Eigenvalues --- 0.34384 0.34434 0.34766 0.35101 0.35661 Eigenvalues --- 0.36092 0.36285 0.40192 0.42489 0.42936 Eigenvalues --- 0.46434 0.46681 0.46908 0.47396 0.53236 Eigenvalues --- 0.53339 0.57738 1.03360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.18434800D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58683 -0.53352 -0.19745 0.06944 0.15669 RFO-DIIS coefs: -0.05779 -0.01269 -0.04176 0.03025 Iteration 1 RMS(Cart)= 0.00284508 RMS(Int)= 0.00000966 Iteration 2 RMS(Cart)= 0.00000752 RMS(Int)= 0.00000716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84366 -0.00005 0.00010 -0.00021 -0.00011 2.84356 R2 2.87391 -0.00004 -0.00000 -0.00002 -0.00002 2.87389 R3 2.06017 -0.00002 -0.00009 -0.00007 -0.00017 2.06000 R4 2.07108 0.00003 -0.00003 0.00017 0.00015 2.07123 R5 2.71743 0.00004 0.00018 -0.00003 0.00016 2.71758 R6 2.55070 0.00000 0.00008 -0.00006 0.00002 2.55072 R7 2.60443 -0.00002 0.00000 -0.00005 -0.00004 2.60439 R8 2.04614 -0.00000 -0.00005 0.00002 -0.00003 2.04610 R9 2.63649 -0.00002 0.00005 -0.00010 -0.00004 2.63645 R10 2.04128 0.00002 -0.00000 0.00005 0.00005 2.04133 R11 2.81915 -0.00005 -0.00010 -0.00003 -0.00013 2.81902 R12 2.44515 -0.00008 0.00007 -0.00021 -0.00014 2.44500 R13 2.79217 -0.00008 -0.00036 0.00015 -0.00021 2.79196 R14 3.79698 0.00009 -0.00049 0.00040 -0.00009 3.79688 R15 2.05869 -0.00002 0.00009 -0.00013 -0.00005 2.05864 R16 2.04700 0.00000 0.00003 -0.00001 0.00001 2.04702 R17 2.75297 0.00005 0.00018 -0.00003 0.00015 2.75312 R18 2.04942 -0.00000 0.00000 -0.00002 -0.00001 2.04941 R19 2.05779 -0.00000 0.00000 -0.00000 0.00000 2.05779 R20 2.05790 -0.00000 -0.00002 0.00001 -0.00002 2.05788 R21 2.27987 0.00004 0.00017 -0.00009 0.00008 2.27995 R22 2.52243 -0.00002 -0.00029 0.00014 -0.00015 2.52228 R23 1.83754 -0.00001 0.00008 -0.00006 0.00002 1.83757 A1 1.94525 -0.00001 0.00022 -0.00023 -0.00001 1.94524 A2 1.94556 -0.00001 0.00065 -0.00038 0.00027 1.94583 A3 1.93648 -0.00000 -0.00103 0.00042 -0.00061 1.93587 A4 1.90882 0.00003 0.00036 0.00044 0.00080 1.90962 A5 1.87320 -0.00002 -0.00079 -0.00002 -0.00080 1.87240 A6 1.85077 0.00001 0.00057 -0.00023 0.00034 1.85111 A7 2.08473 0.00001 0.00009 -0.00006 0.00004 2.08477 A8 2.13823 0.00000 -0.00007 0.00007 0.00000 2.13823 A9 2.06016 -0.00001 -0.00003 -0.00001 -0.00004 2.06012 A10 2.16837 -0.00004 -0.00032 0.00009 -0.00023 2.16815 A11 2.05863 0.00001 -0.00025 0.00018 -0.00007 2.05856 A12 2.05618 0.00003 0.00057 -0.00027 0.00030 2.05648 A13 2.07689 0.00001 0.00026 -0.00010 0.00016 2.07706 A14 2.09292 0.00001 0.00006 0.00000 0.00006 2.09299 A15 2.11311 -0.00002 -0.00032 0.00010 -0.00022 2.11289 A16 2.09204 0.00002 -0.00008 0.00013 0.00005 2.09209 A17 2.20119 -0.00003 -0.00013 -0.00000 -0.00013 2.20106 A18 1.98992 0.00001 0.00021 -0.00013 0.00008 1.99001 A19 2.02908 -0.00001 -0.00002 -0.00007 -0.00006 2.02902 A20 1.84936 0.00002 0.00083 -0.00022 0.00061 1.84997 A21 1.93533 -0.00000 0.00006 -0.00034 -0.00024 1.93509 A22 1.84856 0.00001 0.00016 0.00017 0.00033 1.84889 A23 1.97219 -0.00001 -0.00083 0.00035 -0.00045 1.97173 A24 1.80839 -0.00000 -0.00016 0.00012 -0.00006 1.80833 A25 2.13055 0.00003 0.00020 -0.00003 0.00017 2.13072 A26 2.12313 -0.00004 -0.00038 0.00006 -0.00031 2.12282 A27 2.02931 0.00001 0.00017 -0.00003 0.00014 2.02946 A28 2.12067 -0.00008 0.00015 -0.00037 -0.00022 2.12045 A29 1.82669 -0.00005 0.00010 -0.00041 -0.00031 1.82637 A30 1.91259 -0.00002 -0.00013 -0.00002 -0.00015 1.91244 A31 1.91036 -0.00002 0.00016 -0.00021 -0.00005 1.91031 A32 1.93168 0.00003 -0.00003 0.00023 0.00020 1.93189 A33 1.93026 0.00002 -0.00005 0.00019 0.00013 1.93039 A34 1.94833 0.00002 -0.00003 0.00017 0.00014 1.94847 A35 2.16393 -0.00003 -0.00009 -0.00008 -0.00018 2.16375 A36 1.94609 0.00002 0.00002 0.00017 0.00017 1.94626 A37 2.17303 0.00001 0.00012 -0.00010 0.00000 2.17303 A38 1.89834 -0.00001 0.00003 0.00002 0.00005 1.89839 D1 0.97569 -0.00002 0.00177 -0.00013 0.00164 0.97733 D2 -2.15256 -0.00003 0.00139 0.00003 0.00143 -2.15113 D3 3.11393 0.00001 0.00285 0.00001 0.00286 3.11679 D4 -0.01432 0.00001 0.00247 0.00017 0.00265 -0.01167 D5 -1.11078 0.00001 0.00331 -0.00024 0.00307 -1.10771 D6 2.04416 0.00001 0.00293 -0.00008 0.00285 2.04701 D7 -0.23801 -0.00001 -0.00731 -0.00035 -0.00765 -0.24566 D8 2.92069 -0.00001 -0.00694 -0.00037 -0.00731 2.91338 D9 -2.39722 -0.00001 -0.00853 -0.00003 -0.00856 -2.40577 D10 0.76148 -0.00001 -0.00816 -0.00005 -0.00821 0.75327 D11 1.88559 -0.00003 -0.00896 0.00002 -0.00894 1.87665 D12 -1.23890 -0.00003 -0.00859 -0.00000 -0.00859 -1.24749 D13 -3.07569 0.00002 -0.00007 0.00052 0.00045 -3.07524 D14 0.06269 0.00001 -0.00024 0.00060 0.00036 0.06306 D15 0.05315 0.00002 0.00029 0.00036 0.00066 0.05381 D16 -3.09165 0.00001 0.00012 0.00045 0.00057 -3.09108 D17 3.13588 -0.00000 -0.00002 -0.00041 -0.00043 3.13546 D18 -0.02756 -0.00000 -0.00016 -0.00000 -0.00016 -0.02771 D19 0.00746 -0.00000 -0.00040 -0.00025 -0.00064 0.00682 D20 3.12720 -0.00000 -0.00053 0.00016 -0.00037 3.12683 D21 -0.00444 -0.00002 -0.00028 -0.00036 -0.00064 -0.00508 D22 3.11290 -0.00001 0.00001 -0.00011 -0.00010 3.11280 D23 3.14035 -0.00001 -0.00011 -0.00044 -0.00055 3.13980 D24 -0.02549 -0.00000 0.00019 -0.00019 -0.00001 -0.02550 D25 -0.10034 -0.00000 0.00038 0.00022 0.00059 -0.09975 D26 3.03285 -0.00000 0.00045 0.00007 0.00051 3.03336 D27 3.06579 -0.00001 0.00008 -0.00003 0.00004 3.06583 D28 -0.08420 -0.00001 0.00014 -0.00018 -0.00004 -0.08424 D29 0.15153 0.00001 -0.00045 -0.00012 -0.00058 0.15095 D30 -1.89626 -0.00001 -0.00124 -0.00015 -0.00138 -1.89764 D31 2.43589 -0.00001 -0.00150 -0.00002 -0.00153 2.43436 D32 -2.98264 0.00001 -0.00051 0.00001 -0.00050 -2.98314 D33 1.25276 -0.00001 -0.00130 -0.00001 -0.00131 1.25146 D34 -0.69828 -0.00001 -0.00156 0.00012 -0.00145 -0.69973 D35 0.04543 -0.00000 -0.00019 0.00000 -0.00019 0.04524 D36 -3.10414 -0.00000 -0.00012 -0.00014 -0.00027 -3.10441 D37 -0.10489 -0.00001 0.00046 0.00015 0.00061 -0.10428 D38 3.05744 -0.00001 0.00060 -0.00023 0.00036 3.05780 D39 1.94333 0.00002 0.00162 -0.00004 0.00157 1.94491 D40 -1.17752 0.00001 0.00175 -0.00042 0.00133 -1.17619 D41 -2.37180 0.00001 0.00109 0.00037 0.00148 -2.37032 D42 0.79054 0.00001 0.00123 -0.00001 0.00123 0.79177 D43 -3.13948 -0.00001 -0.00110 -0.00030 -0.00140 -3.14089 D44 -1.06749 -0.00001 -0.00115 -0.00027 -0.00141 -1.06891 D45 1.07448 -0.00001 -0.00117 -0.00020 -0.00137 1.07311 D46 3.11365 -0.00001 -0.00218 0.00059 -0.00159 3.11205 D47 -0.01074 -0.00001 -0.00181 0.00056 -0.00125 -0.01198 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.012333 0.001800 NO RMS Displacement 0.002845 0.001200 NO Predicted change in Energy=-5.513277D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145310 -0.061664 -0.058944 2 6 0 -0.158849 0.011498 1.443962 3 6 0 1.086564 0.012583 2.163009 4 6 0 1.188148 0.000728 3.537391 5 6 0 0.021186 -0.007143 4.301970 6 6 0 -1.305789 0.126119 3.633594 7 6 0 -1.303469 0.062108 2.157541 8 1 0 -2.273304 0.077807 1.675284 9 35 0 -1.981708 1.958532 4.105163 10 1 0 -2.037529 -0.541544 4.086965 11 8 0 -0.047010 -0.131325 5.588030 12 6 0 1.153338 -0.226787 6.408136 13 1 0 0.784734 -0.321472 7.423669 14 1 0 1.721869 -1.110118 6.121296 15 1 0 1.741620 0.682892 6.297244 16 1 0 2.161336 -0.024531 4.005527 17 1 0 2.004238 0.020256 1.588412 18 6 0 0.619183 -1.281347 -0.549600 19 8 0 1.345761 -1.946736 0.146806 20 8 0 0.400927 -1.506535 -1.846968 21 1 0 0.927534 -2.275636 -2.123961 22 1 0 -1.156010 -0.079237 -0.466993 23 1 0 0.340155 0.821729 -0.489357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504746 0.000000 3 C 2.541673 1.438084 0.000000 4 C 3.836095 2.489371 1.378182 0.000000 5 C 4.364431 2.863734 2.389680 1.395149 0.000000 6 C 3.875153 2.474490 2.810492 2.498940 1.491760 7 C 2.503888 1.349782 2.390552 2.848844 2.521524 8 H 2.748701 2.128104 3.395709 3.931289 3.488750 9 Br 4.979290 3.767724 4.119826 3.768733 2.813219 10 H 4.582503 3.289493 3.710609 3.316788 2.137784 11 O 5.648259 4.148037 3.610605 2.397535 1.293841 12 C 6.598248 5.140199 4.252395 2.879957 2.401239 13 H 7.544665 6.062847 5.279889 3.920422 3.229058 14 H 6.540717 5.164550 4.163184 2.862761 2.723752 15 H 6.672030 5.255179 4.239140 2.896285 2.723447 16 H 4.673534 3.456324 2.133398 1.080224 2.160653 17 H 2.709437 2.167923 1.082750 2.113032 3.361048 18 C 1.520796 2.500214 3.041538 4.320988 5.051626 19 O 2.412286 2.789471 2.823330 3.913250 4.773039 20 O 2.362849 3.667150 4.342550 5.646493 6.340490 21 H 3.212003 4.375075 4.862032 6.107427 6.874599 22 H 1.090104 2.157385 3.457525 4.640750 4.912636 23 H 1.096045 2.154809 2.871740 4.196170 4.872944 6 7 8 9 10 6 C 0.000000 7 C 1.477443 0.000000 8 H 2.184811 1.083235 0.000000 9 Br 2.009224 2.801726 3.086497 0.000000 10 H 1.089386 2.150795 2.501078 2.500766 0.000000 11 O 2.338936 3.658465 4.506629 3.210834 2.526587 12 C 3.724236 4.918021 5.851029 4.461818 3.958351 13 H 4.351470 5.678013 6.523415 4.885090 4.375750 14 H 4.108973 5.122318 6.094226 5.215160 4.312175 15 H 4.085551 5.176397 6.152094 4.505069 4.546047 16 H 3.490270 3.927777 5.010642 4.594266 4.231359 17 H 3.892334 3.356574 4.278811 5.096932 4.784796 18 C 4.815142 3.581909 3.894084 6.239252 5.394735 19 O 4.846147 3.885476 4.419576 6.480105 5.380155 20 O 5.967831 4.626196 4.697649 7.287764 6.487591 21 H 6.626130 5.364110 5.497119 8.074271 7.097484 22 H 4.108457 2.632470 2.421231 5.073351 4.661474 23 H 4.493522 3.206960 3.474084 5.271905 5.334288 11 12 13 14 15 11 O 0.000000 12 C 1.456888 0.000000 13 H 2.024234 1.084500 0.000000 14 H 2.090775 1.088934 1.787837 0.000000 15 H 2.089289 1.088986 1.786956 1.801731 0.000000 16 H 2.718917 2.613331 3.696877 2.418286 2.434866 17 H 4.497504 4.900490 5.971113 4.680226 4.762473 18 C 6.279878 7.057444 8.032545 6.763585 7.210920 19 O 5.902749 6.496115 7.477230 6.044495 6.700711 20 O 7.574368 8.387528 9.353951 8.086734 8.539276 21 H 8.063660 8.777554 9.746609 8.365026 8.962830 22 H 6.155965 7.254120 8.129434 7.262951 7.398108 23 H 6.163834 7.023964 8.007530 7.024379 6.931185 16 17 18 19 20 16 H 0.000000 17 H 2.422629 0.000000 18 C 4.970615 2.860707 0.000000 19 O 4.387455 2.526039 1.206499 0.000000 20 O 6.288647 4.086995 1.334732 2.249806 0.000000 21 H 6.645327 4.495790 1.887407 2.332268 0.972398 22 H 5.568771 3.771174 2.145508 3.181691 2.523006 23 H 4.923093 2.780046 2.122361 3.013361 2.695851 21 22 23 21 H 0.000000 22 H 3.451212 0.000000 23 H 3.551143 1.746639 0.000000 Stoichiometry C9H10BrO3(1+) Framework group C1[X(C9H10BrO3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.681912 -0.920349 -0.343129 2 6 0 1.317666 -0.313640 -0.156051 3 6 0 1.007475 0.938425 -0.791818 4 6 0 -0.180198 1.617982 -0.627438 5 6 0 -1.162583 1.072975 0.199803 6 6 0 -0.969808 -0.284652 0.787200 7 6 0 0.364196 -0.892662 0.603908 8 1 0 0.530572 -1.842057 1.098240 9 35 0 -2.261598 -1.490260 -0.169233 10 1 0 -1.311130 -0.312152 1.821369 11 8 0 -2.273992 1.641167 0.540320 12 6 0 -2.649027 2.950538 0.023197 13 1 0 -3.610807 3.159924 0.478474 14 1 0 -1.909618 3.689086 0.329136 15 1 0 -2.741089 2.899618 -1.060695 16 1 0 -0.329539 2.568471 -1.118511 17 1 0 1.755803 1.377856 -1.439315 18 6 0 3.781362 0.042836 0.076757 19 8 0 3.607628 1.220769 0.271516 20 8 0 4.959993 -0.574901 0.180388 21 1 0 5.636269 0.080158 0.423504 22 1 0 2.784344 -1.852015 0.213497 23 1 0 2.856135 -1.174780 -1.394902 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9719968 0.3123922 0.2471198 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 465 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 684 primitive gaussians, 465 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1080.4318715669 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 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= 437 RedAO= T EigKep= 1.28D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262040/Gau-1013400.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000121 -0.000016 0.000092 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.69806711 A.U. after 10 cycles NFock= 10 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 -0.000006021 -0.000029203 0.000016219 2 6 -0.000012402 -0.000015904 -0.000017140 3 6 0.000002232 -0.000001645 -0.000000079 4 6 0.000007529 -0.000015496 0.000004391 5 6 -0.000003390 0.000011103 -0.000016357 6 6 0.000018899 -0.000028573 -0.000048527 7 6 0.000005137 -0.000002478 0.000016746 8 1 0.000001809 0.000004199 -0.000002879 9 35 -0.000017867 0.000059262 0.000019722 10 1 -0.000001018 -0.000015500 0.000005484 11 8 -0.000039584 -0.000010669 -0.000016243 12 6 0.000046329 -0.000000852 0.000038924 13 1 0.000002238 0.000003478 0.000001387 14 1 -0.000009733 0.000001483 -0.000003147 15 1 -0.000003608 -0.000003137 0.000000046 16 1 0.000000894 -0.000002246 -0.000004499 17 1 0.000004441 0.000013049 0.000003452 18 6 0.000014910 0.000003032 0.000023848 19 8 -0.000006045 0.000016192 0.000008182 20 8 -0.000007437 -0.000006364 -0.000029621 21 1 -0.000002449 0.000004900 0.000009640 22 1 0.000000138 0.000012028 -0.000002335 23 1 0.000004998 0.000003342 -0.000007213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059262 RMS 0.000016779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064126 RMS 0.000011504 Search for a local minimum. Step number 14 out of a maximum of 118 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 7 8 9 10 11 12 13 14 DE= -8.04D-07 DEPred=-5.51D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 2.19D-02 DXMaxT set to 8.17D-01 ITU= 0 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00167 0.00369 0.00675 0.01372 0.01639 Eigenvalues --- 0.01993 0.02175 0.02200 0.02219 0.02235 Eigenvalues --- 0.02250 0.02264 0.02307 0.04517 0.05133 Eigenvalues --- 0.05336 0.06489 0.06822 0.09867 0.10395 Eigenvalues --- 0.10907 0.11751 0.13746 0.15611 0.15907 Eigenvalues --- 0.15997 0.16038 0.16062 0.16098 0.16208 Eigenvalues --- 0.17376 0.21856 0.23280 0.23397 0.24190 Eigenvalues --- 0.24941 0.24983 0.25525 0.26701 0.27760 Eigenvalues --- 0.29976 0.31224 0.32062 0.34044 0.34352 Eigenvalues --- 0.34385 0.34427 0.34911 0.35105 0.35658 Eigenvalues --- 0.36072 0.36659 0.39409 0.42530 0.42886 Eigenvalues --- 0.46484 0.46801 0.46995 0.47274 0.53318 Eigenvalues --- 0.53762 0.57675 1.03533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.01524073D-07. 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: 1.18663 -0.11711 -0.09620 0.01490 0.01767 RFO-DIIS coefs: -0.00314 -0.00158 -0.00118 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00061171 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84356 -0.00002 -0.00004 -0.00001 -0.00005 2.84350 R2 2.87389 -0.00002 -0.00007 0.00001 -0.00006 2.87383 R3 2.06000 0.00000 -0.00003 0.00001 -0.00002 2.05998 R4 2.07123 0.00001 0.00003 0.00001 0.00004 2.07127 R5 2.71758 0.00001 0.00005 0.00001 0.00006 2.71765 R6 2.55072 -0.00001 0.00003 -0.00004 -0.00001 2.55071 R7 2.60439 -0.00000 0.00000 -0.00001 -0.00001 2.60438 R8 2.04610 0.00000 -0.00000 -0.00001 -0.00001 2.04609 R9 2.63645 0.00000 -0.00004 0.00004 0.00000 2.63645 R10 2.04133 -0.00000 0.00001 -0.00001 0.00000 2.04133 R11 2.81902 0.00000 -0.00008 0.00007 -0.00001 2.81901 R12 2.44500 0.00002 -0.00002 0.00005 0.00003 2.44504 R13 2.79196 -0.00002 -0.00009 0.00002 -0.00007 2.79189 R14 3.79688 0.00006 0.00019 0.00011 0.00029 3.79718 R15 2.05864 0.00001 -0.00004 0.00005 0.00001 2.05865 R16 2.04702 -0.00000 0.00002 -0.00002 0.00000 2.04702 R17 2.75312 0.00005 0.00008 0.00008 0.00016 2.75328 R18 2.04941 -0.00000 -0.00000 0.00000 -0.00000 2.04941 R19 2.05779 -0.00001 -0.00000 -0.00001 -0.00002 2.05777 R20 2.05788 -0.00000 -0.00001 -0.00001 -0.00002 2.05787 R21 2.27995 -0.00001 0.00002 -0.00002 0.00000 2.27996 R22 2.52228 0.00002 -0.00003 0.00004 0.00002 2.52229 R23 1.83757 -0.00001 0.00001 -0.00002 -0.00001 1.83755 A1 1.94524 -0.00004 0.00010 -0.00021 -0.00010 1.94514 A2 1.94583 0.00001 0.00008 0.00001 0.00009 1.94592 A3 1.93587 0.00001 -0.00020 0.00015 -0.00004 1.93582 A4 1.90962 0.00002 0.00014 0.00007 0.00021 1.90983 A5 1.87240 0.00000 -0.00020 0.00005 -0.00015 1.87225 A6 1.85111 -0.00001 0.00006 -0.00007 -0.00000 1.85111 A7 2.08477 -0.00001 0.00010 -0.00010 -0.00000 2.08476 A8 2.13823 0.00001 -0.00004 0.00005 0.00001 2.13824 A9 2.06012 0.00000 -0.00006 0.00005 -0.00001 2.06011 A10 2.16815 0.00000 -0.00008 0.00005 -0.00003 2.16812 A11 2.05856 0.00000 -0.00002 0.00004 0.00002 2.05858 A12 2.05648 -0.00001 0.00010 -0.00009 0.00000 2.05648 A13 2.07706 -0.00001 0.00006 -0.00006 -0.00001 2.07705 A14 2.09299 -0.00000 0.00003 -0.00004 -0.00001 2.09298 A15 2.11289 0.00001 -0.00008 0.00010 0.00002 2.11291 A16 2.09209 0.00000 0.00000 -0.00001 -0.00001 2.09208 A17 2.20106 0.00000 0.00001 -0.00000 0.00001 2.20107 A18 1.99001 -0.00000 -0.00001 0.00001 -0.00000 1.99000 A19 2.02902 0.00000 -0.00004 0.00005 0.00001 2.02903 A20 1.84997 -0.00001 0.00003 -0.00009 -0.00007 1.84990 A21 1.93509 -0.00001 0.00002 -0.00004 -0.00002 1.93507 A22 1.84889 0.00001 -0.00002 0.00007 0.00005 1.84893 A23 1.97173 -0.00000 -0.00008 0.00009 0.00001 1.97174 A24 1.80833 0.00000 0.00013 -0.00010 0.00003 1.80836 A25 2.13072 -0.00000 0.00008 -0.00008 0.00000 2.13072 A26 2.12282 -0.00000 -0.00015 0.00010 -0.00005 2.12277 A27 2.02946 0.00000 0.00008 -0.00003 0.00005 2.02951 A28 2.12045 0.00001 -0.00000 0.00002 0.00002 2.12047 A29 1.82637 0.00001 -0.00005 0.00008 0.00004 1.82641 A30 1.91244 -0.00001 -0.00006 -0.00005 -0.00011 1.91233 A31 1.91031 -0.00000 -0.00001 -0.00000 -0.00001 1.91030 A32 1.93189 0.00000 0.00005 -0.00000 0.00004 1.93193 A33 1.93039 -0.00000 0.00002 -0.00002 0.00000 1.93039 A34 1.94847 0.00000 0.00004 -0.00001 0.00003 1.94850 A35 2.16375 -0.00003 -0.00000 -0.00009 -0.00010 2.16365 A36 1.94626 0.00001 -0.00000 0.00007 0.00007 1.94633 A37 2.17303 0.00001 0.00001 0.00002 0.00003 2.17306 A38 1.89839 -0.00001 0.00003 -0.00010 -0.00007 1.89833 D1 0.97733 -0.00001 0.00008 -0.00006 0.00001 0.97735 D2 -2.15113 -0.00001 -0.00009 0.00008 -0.00001 -2.15114 D3 3.11679 -0.00000 0.00038 -0.00011 0.00027 3.11706 D4 -0.01167 -0.00000 0.00021 0.00003 0.00025 -0.01143 D5 -1.10771 0.00000 0.00039 -0.00009 0.00029 -1.10742 D6 2.04701 0.00000 0.00022 0.00005 0.00027 2.04728 D7 -0.24566 -0.00000 -0.00121 -0.00006 -0.00127 -0.24693 D8 2.91338 -0.00000 -0.00115 -0.00008 -0.00123 2.91215 D9 -2.40577 -0.00000 -0.00147 0.00002 -0.00146 -2.40723 D10 0.75327 -0.00000 -0.00142 -0.00000 -0.00142 0.75185 D11 1.87665 -0.00000 -0.00151 0.00003 -0.00148 1.87517 D12 -1.24749 -0.00000 -0.00146 0.00002 -0.00144 -1.24894 D13 -3.07524 0.00001 0.00027 0.00022 0.00049 -3.07475 D14 0.06306 0.00001 0.00024 0.00030 0.00054 0.06360 D15 0.05381 0.00001 0.00043 0.00008 0.00051 0.05432 D16 -3.09108 0.00001 0.00040 0.00016 0.00056 -3.09052 D17 3.13546 -0.00000 -0.00005 -0.00017 -0.00022 3.13524 D18 -0.02771 -0.00000 0.00004 -0.00023 -0.00019 -0.02791 D19 0.00682 -0.00000 -0.00021 -0.00003 -0.00024 0.00658 D20 3.12683 -0.00000 -0.00013 -0.00009 -0.00022 3.12662 D21 -0.00508 -0.00001 -0.00024 -0.00012 -0.00036 -0.00544 D22 3.11280 -0.00000 -0.00011 -0.00008 -0.00019 3.11261 D23 3.13980 -0.00001 -0.00021 -0.00019 -0.00041 3.13940 D24 -0.02550 -0.00000 -0.00008 -0.00015 -0.00023 -0.02574 D25 -0.09975 0.00000 -0.00015 0.00010 -0.00006 -0.09981 D26 3.03336 -0.00000 -0.00009 0.00006 -0.00004 3.03332 D27 3.06583 -0.00000 -0.00029 0.00006 -0.00023 3.06561 D28 -0.08424 -0.00000 -0.00023 0.00002 -0.00021 -0.08445 D29 0.15095 0.00001 0.00033 -0.00004 0.00029 0.15124 D30 -1.89764 -0.00000 0.00037 -0.00009 0.00028 -1.89736 D31 2.43436 -0.00000 0.00019 0.00010 0.00029 2.43465 D32 -2.98314 0.00001 0.00028 -0.00000 0.00027 -2.98287 D33 1.25146 -0.00000 0.00031 -0.00005 0.00026 1.25172 D34 -0.69973 -0.00000 0.00014 0.00013 0.00027 -0.69946 D35 0.04524 0.00000 0.00003 0.00007 0.00010 0.04534 D36 -3.10441 0.00000 0.00008 0.00004 0.00012 -3.10429 D37 -0.10428 -0.00000 -0.00014 0.00001 -0.00014 -0.10441 D38 3.05780 -0.00000 -0.00022 0.00007 -0.00016 3.05765 D39 1.94491 -0.00000 -0.00015 -0.00003 -0.00018 1.94472 D40 -1.17619 -0.00000 -0.00023 0.00003 -0.00020 -1.17640 D41 -2.37032 0.00001 -0.00005 -0.00007 -0.00012 -2.37044 D42 0.79177 0.00001 -0.00013 -0.00001 -0.00014 0.79162 D43 -3.14089 -0.00000 -0.00033 -0.00008 -0.00041 -3.14130 D44 -1.06891 -0.00000 -0.00033 -0.00006 -0.00039 -1.06930 D45 1.07311 -0.00000 -0.00032 -0.00011 -0.00043 1.07268 D46 3.11205 0.00000 -0.00043 0.00024 -0.00019 3.11187 D47 -0.01198 0.00000 -0.00037 0.00022 -0.00015 -0.01213 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002369 0.001800 NO RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-5.054641D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145338 -0.061615 -0.059013 2 6 0 -0.158879 0.011745 1.443854 3 6 0 1.086569 0.013169 2.162906 4 6 0 1.188135 0.000962 3.537283 5 6 0 0.021155 -0.007207 4.301832 6 6 0 -1.305801 0.126191 3.633462 7 6 0 -1.303490 0.062254 2.157443 8 1 0 -2.273308 0.077898 1.675145 9 35 0 -1.981534 1.958788 4.105247 10 1 0 -2.037582 -0.541449 4.086816 11 8 0 -0.047074 -0.131768 5.587873 12 6 0 1.153312 -0.227277 6.408072 13 1 0 0.784707 -0.321885 7.423610 14 1 0 1.721712 -1.110670 6.121201 15 1 0 1.741658 0.682346 6.297133 16 1 0 2.161327 -0.024178 4.005419 17 1 0 2.004245 0.021457 1.588326 18 6 0 0.619388 -1.281239 -0.549357 19 8 0 1.347015 -1.945530 0.147007 20 8 0 0.400096 -1.507712 -1.846335 21 1 0 0.927065 -2.276642 -2.123098 22 1 0 -1.155993 -0.079169 -0.467147 23 1 0 0.340234 0.821709 -0.489505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504718 0.000000 3 C 2.541676 1.438116 0.000000 4 C 3.836067 2.489378 1.378178 0.000000 5 C 4.364362 2.863705 2.389671 1.395150 0.000000 6 C 3.875090 2.474452 2.810471 2.498930 1.491753 7 C 2.503865 1.349776 2.390570 2.848844 2.521491 8 H 2.748640 2.128070 3.395714 3.931292 3.488737 9 Br 4.979428 3.767766 4.119633 3.768616 2.813280 10 H 4.582437 3.289498 3.710708 3.316843 2.137767 11 O 5.648177 4.148010 3.610616 2.397557 1.293859 12 C 6.598267 5.140276 4.252494 2.880059 2.401344 13 H 7.544692 6.062932 5.279999 3.920526 3.229169 14 H 6.540753 5.164689 4.163474 2.863052 2.723899 15 H 6.671943 5.255098 4.238958 2.896109 2.723387 16 H 4.673512 3.456336 2.133389 1.080225 2.160667 17 H 2.709490 2.167964 1.082746 2.113028 3.361039 18 C 1.520765 2.500079 3.041401 4.320664 5.051245 19 O 2.412198 2.789347 2.822798 3.912550 4.772586 20 O 2.362883 3.666954 4.342619 5.646277 6.339959 21 H 3.211984 4.374830 4.861945 6.107008 6.873917 22 H 1.090094 2.157413 3.457571 4.640778 4.912639 23 H 1.096068 2.154770 2.871592 4.196139 4.872969 6 7 8 9 10 6 C 0.000000 7 C 1.477405 0.000000 8 H 2.184812 1.083237 0.000000 9 Br 2.009380 2.801878 3.086790 0.000000 10 H 1.089393 2.150774 2.501063 2.500934 0.000000 11 O 2.338944 3.658425 4.506608 3.211034 2.526486 12 C 3.724331 4.918084 5.851107 4.461966 3.958376 13 H 4.351577 5.678085 6.523506 4.885192 4.375811 14 H 4.109076 5.122400 6.094283 5.215331 4.312195 15 H 4.085518 5.176338 6.152079 4.505089 4.545968 16 H 3.490264 3.927778 5.010646 4.594063 4.231434 17 H 3.892294 3.356586 4.278805 5.096526 4.784943 18 C 4.814892 3.581787 3.894015 6.239223 5.394523 19 O 4.846116 3.885645 4.419978 6.480016 5.380431 20 O 5.967236 4.625715 4.697028 7.287668 6.486773 21 H 6.625503 5.363660 5.496626 8.074100 7.096693 22 H 4.108480 2.632533 2.421256 5.073615 4.661489 23 H 4.493555 3.207014 3.474128 5.272124 5.334316 11 12 13 14 15 11 O 0.000000 12 C 1.456975 0.000000 13 H 2.024336 1.084499 0.000000 14 H 2.090764 1.088925 1.787855 0.000000 15 H 2.089352 1.088977 1.786948 1.801737 0.000000 16 H 2.718965 2.613444 3.696991 2.418732 2.434595 17 H 4.497528 4.900603 5.971239 4.680651 4.762205 18 C 6.279414 7.057034 8.032178 6.763176 7.210380 19 O 5.902224 6.495449 7.476722 6.043872 6.699666 20 O 7.573680 8.387019 9.353395 8.086158 8.538865 21 H 8.062785 8.776785 9.745819 8.364175 8.962113 22 H 6.155951 7.254203 8.129531 7.263024 7.398093 23 H 6.163898 7.024104 8.007668 7.024529 6.931224 16 17 18 19 20 16 H 0.000000 17 H 2.422622 0.000000 18 C 4.970287 2.860862 0.000000 19 O 4.386575 2.525547 1.206501 0.000000 20 O 6.288547 4.087609 1.334740 2.249834 0.000000 21 H 6.644977 4.496247 1.887367 2.332246 0.972392 22 H 5.568796 3.771233 2.145626 3.182065 2.522758 23 H 4.923032 2.779697 2.122240 3.012701 2.696438 21 22 23 21 H 0.000000 22 H 3.451114 0.000000 23 H 3.551447 1.746648 0.000000 Stoichiometry C9H10BrO3(1+) Framework group C1[X(C9H10BrO3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.681938 -0.920605 -0.343093 2 6 0 1.317687 -0.313932 -0.156162 3 6 0 1.007424 0.937991 -0.792247 4 6 0 -0.180077 1.617771 -0.627576 5 6 0 -1.162338 1.072962 0.199945 6 6 0 -0.969671 -0.284707 0.787263 7 6 0 0.364235 -0.892821 0.603912 8 1 0 0.530635 -1.842188 1.098296 9 35 0 -2.261759 -1.490134 -0.169325 10 1 0 -1.310975 -0.312206 1.821445 11 8 0 -2.273556 1.641375 0.540784 12 6 0 -2.648590 2.950842 0.023657 13 1 0 -3.610382 3.160257 0.478892 14 1 0 -1.909118 3.689279 0.329679 15 1 0 -2.740599 2.899949 -1.060232 16 1 0 -0.329423 2.568197 -1.118770 17 1 0 1.755512 1.377068 -1.440256 18 6 0 3.781210 0.042819 0.076601 19 8 0 3.607440 1.221000 0.269830 20 8 0 4.959681 -0.574958 0.181915 21 1 0 5.635822 0.080362 0.424679 22 1 0 2.784415 -1.852271 0.213506 23 1 0 2.856247 -1.174998 -1.394884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9719382 0.3124093 0.2471319 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 465 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 684 primitive gaussians, 465 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1080.4302813492 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 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= 437 RedAO= T EigKep= 1.28D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262040/Gau-1013400.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000017 -0.000004 0.000026 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) = -3148.69806716 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 0.000005867 0.000000119 0.000003599 2 6 -0.000002352 -0.000004202 0.000005359 3 6 -0.000005178 -0.000001459 -0.000005974 4 6 0.000006965 -0.000005301 0.000004532 5 6 0.000004212 0.000003232 0.000006760 6 6 0.000006859 -0.000012767 -0.000023341 7 6 0.000001594 -0.000002204 -0.000002593 8 1 0.000000199 0.000002912 0.000001922 9 35 -0.000006793 0.000022135 0.000011194 10 1 -0.000002873 -0.000004329 0.000004557 11 8 -0.000017931 0.000000619 -0.000004763 12 6 0.000018117 -0.000001784 0.000004948 13 1 -0.000005087 0.000001182 -0.000002199 14 1 -0.000002600 -0.000000872 0.000000127 15 1 -0.000002075 -0.000000111 -0.000001262 16 1 0.000000080 -0.000001615 -0.000002797 17 1 0.000002417 0.000005591 0.000002073 18 6 0.000002670 -0.000001176 0.000014323 19 8 -0.000003254 0.000002038 -0.000002525 20 8 0.000002487 -0.000003514 -0.000010498 21 1 -0.000000659 -0.000001390 0.000001105 22 1 -0.000000976 0.000003626 -0.000001067 23 1 -0.000001691 -0.000000731 -0.000003479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023341 RMS 0.000006617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024541 RMS 0.000004248 Search for a local minimum. Step number 15 out of a maximum of 118 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 7 8 9 10 11 12 13 14 15 DE= -5.71D-08 DEPred=-5.05D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.88D-03 DXMaxT set to 8.17D-01 ITU= 0 0 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00165 0.00376 0.00705 0.01318 0.01641 Eigenvalues --- 0.01734 0.02174 0.02199 0.02217 0.02230 Eigenvalues --- 0.02241 0.02264 0.02304 0.04572 0.05079 Eigenvalues --- 0.05404 0.06483 0.06768 0.09868 0.10418 Eigenvalues --- 0.10907 0.11713 0.13702 0.15622 0.15905 Eigenvalues --- 0.15954 0.15994 0.16037 0.16112 0.16399 Eigenvalues --- 0.17207 0.21970 0.23184 0.23439 0.24160 Eigenvalues --- 0.24306 0.25155 0.25273 0.26054 0.27329 Eigenvalues --- 0.29729 0.31209 0.31990 0.33908 0.34218 Eigenvalues --- 0.34372 0.34391 0.34732 0.35104 0.35658 Eigenvalues --- 0.36088 0.36227 0.39698 0.42444 0.42867 Eigenvalues --- 0.46451 0.46713 0.46906 0.47286 0.53188 Eigenvalues --- 0.53378 0.58325 1.03485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-8.57352741D-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: 1.24670 -0.23857 -0.03140 0.02328 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023260 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 2.84350 -0.00000 -0.00002 0.00001 -0.00001 2.84350 R2 2.87383 0.00000 -0.00002 0.00002 -0.00000 2.87383 R3 2.05998 0.00000 -0.00000 0.00000 0.00000 2.05998 R4 2.07127 -0.00000 0.00001 -0.00001 0.00000 2.07127 R5 2.71765 -0.00000 0.00001 -0.00000 0.00001 2.71766 R6 2.55071 -0.00000 -0.00001 -0.00000 -0.00001 2.55070 R7 2.60438 0.00000 -0.00000 0.00000 0.00000 2.60438 R8 2.04609 0.00000 -0.00000 0.00000 0.00000 2.04610 R9 2.63645 0.00000 -0.00000 0.00001 0.00001 2.63646 R10 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04133 R11 2.81901 0.00000 0.00000 0.00001 0.00001 2.81902 R12 2.44504 -0.00000 0.00000 -0.00001 -0.00001 2.44503 R13 2.79189 -0.00000 -0.00001 -0.00001 -0.00002 2.79187 R14 3.79718 0.00002 0.00007 0.00006 0.00013 3.79731 R15 2.05865 0.00001 0.00001 0.00001 0.00002 2.05867 R16 2.04702 -0.00000 0.00000 -0.00000 -0.00000 2.04702 R17 2.75328 0.00001 0.00004 0.00002 0.00006 2.75334 R18 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 R19 2.05777 -0.00000 -0.00000 0.00000 -0.00000 2.05777 R20 2.05787 -0.00000 -0.00000 -0.00000 -0.00000 2.05786 R21 2.27996 -0.00000 -0.00000 -0.00000 -0.00000 2.27995 R22 2.52229 0.00001 0.00001 0.00001 0.00002 2.52231 R23 1.83755 0.00000 -0.00000 0.00000 0.00000 1.83756 A1 1.94514 -0.00001 -0.00003 -0.00004 -0.00007 1.94507 A2 1.94592 0.00000 0.00001 0.00001 0.00002 1.94593 A3 1.93582 0.00001 0.00001 0.00003 0.00004 1.93586 A4 1.90983 0.00001 0.00004 0.00001 0.00005 1.90988 A5 1.87225 0.00000 -0.00002 0.00002 -0.00000 1.87225 A6 1.85111 -0.00000 -0.00001 -0.00001 -0.00003 1.85108 A7 2.08476 -0.00001 0.00000 -0.00003 -0.00003 2.08473 A8 2.13824 0.00000 0.00000 0.00002 0.00002 2.13826 A9 2.06011 0.00000 -0.00000 0.00001 0.00001 2.06012 A10 2.16812 0.00000 -0.00000 0.00001 0.00000 2.16812 A11 2.05858 0.00000 0.00001 0.00000 0.00001 2.05860 A12 2.05648 -0.00000 -0.00001 -0.00001 -0.00002 2.05646 A13 2.07705 -0.00000 -0.00000 -0.00001 -0.00002 2.07703 A14 2.09298 -0.00000 -0.00000 -0.00001 -0.00001 2.09297 A15 2.11291 0.00001 0.00001 0.00002 0.00003 2.11294 A16 2.09208 0.00000 0.00000 -0.00000 -0.00000 2.09208 A17 2.20107 0.00000 -0.00000 0.00001 0.00001 2.20108 A18 1.99000 -0.00000 -0.00000 -0.00001 -0.00001 1.98999 A19 2.02903 0.00000 -0.00000 0.00001 0.00001 2.02904 A20 1.84990 -0.00001 0.00001 -0.00003 -0.00002 1.84988 A21 1.93507 -0.00000 -0.00003 -0.00002 -0.00005 1.93502 A22 1.84893 0.00001 0.00003 0.00005 0.00009 1.84902 A23 1.97174 0.00000 -0.00002 0.00001 -0.00000 1.97174 A24 1.80836 -0.00000 0.00002 -0.00004 -0.00003 1.80833 A25 2.13072 -0.00000 0.00000 -0.00002 -0.00001 2.13071 A26 2.12277 0.00000 -0.00001 0.00003 0.00002 2.12278 A27 2.02951 -0.00000 0.00001 -0.00001 -0.00000 2.02951 A28 2.12047 -0.00001 -0.00001 -0.00003 -0.00004 2.12043 A29 1.82641 -0.00001 0.00000 -0.00005 -0.00005 1.82636 A30 1.91233 -0.00000 -0.00003 0.00001 -0.00002 1.91231 A31 1.91030 -0.00000 -0.00001 -0.00001 -0.00002 1.91028 A32 1.93193 0.00000 0.00002 0.00001 0.00003 1.93196 A33 1.93039 0.00000 0.00001 0.00001 0.00002 1.93041 A34 1.94850 0.00000 0.00001 0.00002 0.00003 1.94853 A35 2.16365 -0.00000 -0.00002 -0.00000 -0.00003 2.16363 A36 1.94633 0.00001 0.00002 0.00003 0.00004 1.94637 A37 2.17306 -0.00000 0.00001 -0.00002 -0.00002 2.17304 A38 1.89833 -0.00000 -0.00002 0.00001 -0.00001 1.89831 D1 0.97735 0.00000 -0.00007 0.00013 0.00006 0.97740 D2 -2.15114 0.00000 -0.00007 0.00019 0.00011 -2.15103 D3 3.11706 -0.00000 -0.00003 0.00012 0.00008 3.11715 D4 -0.01143 0.00000 -0.00003 0.00017 0.00014 -0.01129 D5 -1.10742 0.00000 -0.00004 0.00012 0.00009 -1.10733 D6 2.04728 0.00000 -0.00004 0.00018 0.00014 2.04742 D7 -0.24693 -0.00000 -0.00016 0.00006 -0.00010 -0.24702 D8 2.91215 -0.00000 -0.00017 0.00008 -0.00009 2.91206 D9 -2.40723 0.00000 -0.00018 0.00008 -0.00010 -2.40733 D10 0.75185 0.00000 -0.00019 0.00009 -0.00010 0.75175 D11 1.87517 0.00000 -0.00018 0.00008 -0.00010 1.87508 D12 -1.24894 0.00000 -0.00019 0.00010 -0.00009 -1.24902 D13 -3.07475 0.00000 0.00012 0.00014 0.00026 -3.07449 D14 0.06360 0.00000 0.00014 0.00018 0.00032 0.06392 D15 0.05432 0.00000 0.00012 0.00009 0.00021 0.05453 D16 -3.09052 0.00000 0.00014 0.00013 0.00027 -3.09025 D17 3.13524 -0.00000 -0.00007 -0.00013 -0.00020 3.13504 D18 -0.02791 -0.00000 -0.00004 -0.00010 -0.00014 -0.02805 D19 0.00658 -0.00000 -0.00007 -0.00007 -0.00015 0.00643 D20 3.12662 -0.00000 -0.00004 -0.00004 -0.00009 3.12653 D21 -0.00544 -0.00000 -0.00011 -0.00005 -0.00016 -0.00560 D22 3.11261 -0.00000 -0.00005 -0.00002 -0.00007 3.11255 D23 3.13940 -0.00000 -0.00012 -0.00009 -0.00021 3.13918 D24 -0.02574 -0.00000 -0.00006 -0.00006 -0.00012 -0.02586 D25 -0.09981 -0.00000 0.00004 0.00000 0.00004 -0.09976 D26 3.03332 -0.00000 0.00003 0.00003 0.00006 3.03338 D27 3.06561 -0.00000 -0.00002 -0.00003 -0.00005 3.06556 D28 -0.08445 -0.00000 -0.00003 -0.00000 -0.00003 -0.08449 D29 0.15124 0.00000 0.00000 0.00001 0.00002 0.15126 D30 -1.89736 -0.00001 -0.00004 -0.00005 -0.00009 -1.89745 D31 2.43465 0.00000 -0.00005 0.00003 -0.00002 2.43463 D32 -2.98287 0.00000 0.00002 -0.00001 0.00000 -2.98286 D33 1.25172 -0.00001 -0.00003 -0.00007 -0.00010 1.25161 D34 -0.69946 0.00000 -0.00004 0.00000 -0.00004 -0.69949 D35 0.04534 -0.00000 -0.00000 -0.00004 -0.00004 0.04530 D36 -3.10429 -0.00000 -0.00001 -0.00001 -0.00002 -3.10431 D37 -0.10441 -0.00000 0.00001 0.00003 0.00004 -0.10437 D38 3.05765 -0.00000 -0.00001 0.00000 -0.00001 3.05764 D39 1.94472 -0.00000 0.00005 0.00004 0.00009 1.94481 D40 -1.17640 -0.00000 0.00002 0.00001 0.00003 -1.17637 D41 -2.37044 0.00000 0.00008 0.00002 0.00011 -2.37033 D42 0.79162 0.00000 0.00005 -0.00000 0.00005 0.79168 D43 -3.14130 -0.00000 -0.00007 -0.00010 -0.00017 -3.14147 D44 -1.06930 -0.00000 -0.00007 -0.00011 -0.00017 -1.06947 D45 1.07268 -0.00000 -0.00008 -0.00008 -0.00016 1.07253 D46 3.11187 0.00000 0.00001 0.00001 0.00002 3.11188 D47 -0.01213 0.00000 -0.00000 0.00003 0.00003 -0.01210 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001064 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-8.537226D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5047 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5208 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4381 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3498 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3782 -DE/DX = 0.0 ! ! R8 R(3,17) 1.0827 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3952 -DE/DX = 0.0 ! ! R10 R(4,16) 1.0802 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4918 -DE/DX = 0.0 ! ! R12 R(5,11) 1.2939 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4774 -DE/DX = 0.0 ! ! R14 R(6,9) 2.0094 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0894 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0832 -DE/DX = 0.0 ! ! R17 R(11,12) 1.457 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0845 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R20 R(12,15) 1.089 -DE/DX = 0.0 ! ! R21 R(18,19) 1.2065 -DE/DX = 0.0 ! ! R22 R(18,20) 1.3347 -DE/DX = 0.0 ! ! R23 R(20,21) 0.9724 -DE/DX = 0.0 ! ! A1 A(2,1,18) 111.4482 -DE/DX = 0.0 ! ! A2 A(2,1,22) 111.4928 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.9144 -DE/DX = 0.0 ! ! A4 A(18,1,22) 109.4253 -DE/DX = 0.0 ! ! A5 A(18,1,23) 107.272 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.0608 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4482 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.512 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.0357 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.224 -DE/DX = 0.0 ! ! A11 A(2,3,17) 117.9481 -DE/DX = 0.0 ! ! A12 A(4,3,17) 117.8276 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.0061 -DE/DX = 0.0 ! ! A14 A(3,4,16) 119.9189 -DE/DX = 0.0 ! ! A15 A(5,4,16) 121.061 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8675 -DE/DX = 0.0 ! ! A17 A(4,5,11) 126.1121 -DE/DX = 0.0 ! ! A18 A(6,5,11) 114.0188 -DE/DX = 0.0 ! ! A19 A(5,6,7) 116.2547 -DE/DX = 0.0 ! ! A20 A(5,6,9) 105.9917 -DE/DX = 0.0 ! ! A21 A(5,6,10) 110.8711 -DE/DX = 0.0 ! ! A22 A(7,6,9) 105.9362 -DE/DX = 0.0 ! ! A23 A(7,6,10) 112.9726 -DE/DX = 0.0 ! ! A24 A(9,6,10) 103.6112 -DE/DX = 0.0 ! ! A25 A(2,7,6) 122.0813 -DE/DX = 0.0 ! ! A26 A(2,7,8) 121.6257 -DE/DX = 0.0 ! ! A27 A(6,7,8) 116.2823 -DE/DX = 0.0 ! ! A28 A(5,11,12) 121.494 -DE/DX = 0.0 ! ! A29 A(11,12,13) 104.6458 -DE/DX = 0.0 ! ! A30 A(11,12,14) 109.5683 -DE/DX = 0.0 ! ! A31 A(11,12,15) 109.4522 -DE/DX = 0.0 ! ! A32 A(13,12,14) 110.6914 -DE/DX = 0.0 ! ! A33 A(13,12,15) 110.6034 -DE/DX = 0.0 ! ! A34 A(14,12,15) 111.6408 -DE/DX = 0.0 ! ! A35 A(1,18,19) 123.9681 -DE/DX = 0.0 ! ! A36 A(1,18,20) 111.5165 -DE/DX = 0.0 ! ! A37 A(19,18,20) 124.5071 -DE/DX = 0.0 ! ! A38 A(18,20,21) 108.7661 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 55.9978 -DE/DX = 0.0 ! ! D2 D(18,1,2,7) -123.2514 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 178.5945 -DE/DX = 0.0 ! ! D4 D(22,1,2,7) -0.6546 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) -63.4502 -DE/DX = 0.0 ! ! D6 D(23,1,2,7) 117.3006 -DE/DX = 0.0 ! ! D7 D(2,1,18,19) -14.1478 -DE/DX = 0.0 ! ! D8 D(2,1,18,20) 166.8539 -DE/DX = 0.0 ! ! D9 D(22,1,18,19) -137.924 -DE/DX = 0.0 ! ! D10 D(22,1,18,20) 43.0777 -DE/DX = 0.0 ! ! D11 D(23,1,18,19) 107.4396 -DE/DX = 0.0 ! ! D12 D(23,1,18,20) -71.5587 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -176.1702 -DE/DX = 0.0 ! ! D14 D(1,2,3,17) 3.6437 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) 3.1124 -DE/DX = 0.0 ! ! D16 D(7,2,3,17) -177.0736 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) 179.6361 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) -1.5989 -DE/DX = 0.0 ! ! D19 D(3,2,7,6) 0.3769 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) 179.1419 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.3116 -DE/DX = 0.0 ! ! D22 D(2,3,4,16) 178.3396 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 179.8742 -DE/DX = 0.0 ! ! D24 D(17,3,4,16) -1.4746 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -5.7184 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) 173.7966 -DE/DX = 0.0 ! ! D27 D(16,4,5,6) 175.6463 -DE/DX = 0.0 ! ! D28 D(16,4,5,11) -4.8387 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 8.6654 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) -108.7109 -DE/DX = 0.0 ! ! D31 D(4,5,6,10) 139.4952 -DE/DX = 0.0 ! ! D32 D(11,5,6,7) -170.9056 -DE/DX = 0.0 ! ! D33 D(11,5,6,9) 71.718 -DE/DX = 0.0 ! ! D34 D(11,5,6,10) -40.0758 -DE/DX = 0.0 ! ! D35 D(4,5,11,12) 2.5978 -DE/DX = 0.0 ! ! D36 D(6,5,11,12) -177.8626 -DE/DX = 0.0 ! ! D37 D(5,6,7,2) -5.9825 -DE/DX = 0.0 ! ! D38 D(5,6,7,8) 175.1903 -DE/DX = 0.0 ! ! D39 D(9,6,7,2) 111.4245 -DE/DX = 0.0 ! ! D40 D(9,6,7,8) -67.4027 -DE/DX = 0.0 ! ! D41 D(10,6,7,2) -135.8161 -DE/DX = 0.0 ! ! D42 D(10,6,7,8) 45.3568 -DE/DX = 0.0 ! ! D43 D(5,11,12,13) -179.983 -DE/DX = 0.0 ! ! D44 D(5,11,12,14) -61.2662 -DE/DX = 0.0 ! ! D45 D(5,11,12,15) 61.4602 -DE/DX = 0.0 ! ! D46 D(1,18,20,21) 178.2968 -DE/DX = 0.0 ! ! D47 D(19,18,20,21) -0.6951 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145338 -0.061615 -0.059013 2 6 0 -0.158879 0.011745 1.443854 3 6 0 1.086569 0.013169 2.162906 4 6 0 1.188135 0.000962 3.537283 5 6 0 0.021155 -0.007207 4.301832 6 6 0 -1.305801 0.126191 3.633462 7 6 0 -1.303490 0.062254 2.157443 8 1 0 -2.273308 0.077898 1.675145 9 35 0 -1.981534 1.958788 4.105247 10 1 0 -2.037582 -0.541449 4.086816 11 8 0 -0.047074 -0.131768 5.587873 12 6 0 1.153312 -0.227277 6.408072 13 1 0 0.784707 -0.321885 7.423610 14 1 0 1.721712 -1.110670 6.121201 15 1 0 1.741658 0.682346 6.297133 16 1 0 2.161327 -0.024178 4.005419 17 1 0 2.004245 0.021457 1.588326 18 6 0 0.619388 -1.281239 -0.549357 19 8 0 1.347015 -1.945530 0.147007 20 8 0 0.400096 -1.507712 -1.846335 21 1 0 0.927065 -2.276642 -2.123098 22 1 0 -1.155993 -0.079169 -0.467147 23 1 0 0.340234 0.821709 -0.489505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504718 0.000000 3 C 2.541676 1.438116 0.000000 4 C 3.836067 2.489378 1.378178 0.000000 5 C 4.364362 2.863705 2.389671 1.395150 0.000000 6 C 3.875090 2.474452 2.810471 2.498930 1.491753 7 C 2.503865 1.349776 2.390570 2.848844 2.521491 8 H 2.748640 2.128070 3.395714 3.931292 3.488737 9 Br 4.979428 3.767766 4.119633 3.768616 2.813280 10 H 4.582437 3.289498 3.710708 3.316843 2.137767 11 O 5.648177 4.148010 3.610616 2.397557 1.293859 12 C 6.598267 5.140276 4.252494 2.880059 2.401344 13 H 7.544692 6.062932 5.279999 3.920526 3.229169 14 H 6.540753 5.164689 4.163474 2.863052 2.723899 15 H 6.671943 5.255098 4.238958 2.896109 2.723387 16 H 4.673512 3.456336 2.133389 1.080225 2.160667 17 H 2.709490 2.167964 1.082746 2.113028 3.361039 18 C 1.520765 2.500079 3.041401 4.320664 5.051245 19 O 2.412198 2.789347 2.822798 3.912550 4.772586 20 O 2.362883 3.666954 4.342619 5.646277 6.339959 21 H 3.211984 4.374830 4.861945 6.107008 6.873917 22 H 1.090094 2.157413 3.457571 4.640778 4.912639 23 H 1.096068 2.154770 2.871592 4.196139 4.872969 6 7 8 9 10 6 C 0.000000 7 C 1.477405 0.000000 8 H 2.184812 1.083237 0.000000 9 Br 2.009380 2.801878 3.086790 0.000000 10 H 1.089393 2.150774 2.501063 2.500934 0.000000 11 O 2.338944 3.658425 4.506608 3.211034 2.526486 12 C 3.724331 4.918084 5.851107 4.461966 3.958376 13 H 4.351577 5.678085 6.523506 4.885192 4.375811 14 H 4.109076 5.122400 6.094283 5.215331 4.312195 15 H 4.085518 5.176338 6.152079 4.505089 4.545968 16 H 3.490264 3.927778 5.010646 4.594063 4.231434 17 H 3.892294 3.356586 4.278805 5.096526 4.784943 18 C 4.814892 3.581787 3.894015 6.239223 5.394523 19 O 4.846116 3.885645 4.419978 6.480016 5.380431 20 O 5.967236 4.625715 4.697028 7.287668 6.486773 21 H 6.625503 5.363660 5.496626 8.074100 7.096693 22 H 4.108480 2.632533 2.421256 5.073615 4.661489 23 H 4.493555 3.207014 3.474128 5.272124 5.334316 11 12 13 14 15 11 O 0.000000 12 C 1.456975 0.000000 13 H 2.024336 1.084499 0.000000 14 H 2.090764 1.088925 1.787855 0.000000 15 H 2.089352 1.088977 1.786948 1.801737 0.000000 16 H 2.718965 2.613444 3.696991 2.418732 2.434595 17 H 4.497528 4.900603 5.971239 4.680651 4.762205 18 C 6.279414 7.057034 8.032178 6.763176 7.210380 19 O 5.902224 6.495449 7.476722 6.043872 6.699666 20 O 7.573680 8.387019 9.353395 8.086158 8.538865 21 H 8.062785 8.776785 9.745819 8.364175 8.962113 22 H 6.155951 7.254203 8.129531 7.263024 7.398093 23 H 6.163898 7.024104 8.007668 7.024529 6.931224 16 17 18 19 20 16 H 0.000000 17 H 2.422622 0.000000 18 C 4.970287 2.860862 0.000000 19 O 4.386575 2.525547 1.206501 0.000000 20 O 6.288547 4.087609 1.334740 2.249834 0.000000 21 H 6.644977 4.496247 1.887367 2.332246 0.972392 22 H 5.568796 3.771233 2.145626 3.182065 2.522758 23 H 4.923032 2.779697 2.122240 3.012701 2.696438 21 22 23 21 H 0.000000 22 H 3.451114 0.000000 23 H 3.551447 1.746648 0.000000 Stoichiometry C9H10BrO3(1+) Framework group C1[X(C9H10BrO3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.681938 -0.920605 -0.343093 2 6 0 1.317687 -0.313932 -0.156162 3 6 0 1.007424 0.937991 -0.792247 4 6 0 -0.180077 1.617771 -0.627576 5 6 0 -1.162338 1.072962 0.199945 6 6 0 -0.969671 -0.284707 0.787263 7 6 0 0.364235 -0.892821 0.603912 8 1 0 0.530635 -1.842188 1.098296 9 35 0 -2.261759 -1.490134 -0.169325 10 1 0 -1.310975 -0.312206 1.821445 11 8 0 -2.273556 1.641375 0.540784 12 6 0 -2.648590 2.950842 0.023657 13 1 0 -3.610382 3.160257 0.478892 14 1 0 -1.909118 3.689279 0.329679 15 1 0 -2.740599 2.899949 -1.060232 16 1 0 -0.329423 2.568197 -1.118770 17 1 0 1.755512 1.377068 -1.440256 18 6 0 3.781210 0.042819 0.076601 19 8 0 3.607440 1.221000 0.269830 20 8 0 4.959681 -0.574958 0.181915 21 1 0 5.635822 0.080362 0.424679 22 1 0 2.784415 -1.852271 0.213506 23 1 0 2.856247 -1.174998 -1.394884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9719382 0.3124093 0.2471319 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.97472 -62.62856 -56.44922 -56.44411 -56.44406 Alpha occ. eigenvalues -- -19.37294 -19.30402 -19.25239 -10.46842 -10.44590 Alpha occ. eigenvalues -- -10.41794 -10.39524 -10.39056 -10.37604 -10.36860 Alpha occ. eigenvalues -- -10.36434 -10.34111 -8.84656 -6.67993 -6.66378 Alpha occ. eigenvalues -- -6.66358 -2.78959 -2.78517 -2.78500 -2.77220 Alpha occ. eigenvalues -- -2.77219 -1.29258 -1.24885 -1.16178 -1.06072 Alpha occ. eigenvalues -- -0.98687 -0.96692 -0.92036 -0.90236 -0.86514 Alpha occ. eigenvalues -- -0.81608 -0.78261 -0.75129 -0.72507 -0.69293 Alpha occ. eigenvalues -- -0.66880 -0.65848 -0.64045 -0.63397 -0.62607 Alpha occ. eigenvalues -- -0.62167 -0.61302 -0.59745 -0.58643 -0.56153 Alpha occ. eigenvalues -- -0.54779 -0.54219 -0.53504 -0.52901 -0.51886 Alpha occ. eigenvalues -- -0.49897 -0.46193 -0.44891 -0.43956 -0.42747 Alpha occ. eigenvalues -- -0.41867 Alpha virt. eigenvalues -- -0.29631 -0.18369 -0.17672 -0.13759 -0.12722 Alpha virt. eigenvalues -- -0.11344 -0.11062 -0.10013 -0.09169 -0.08874 Alpha virt. eigenvalues -- -0.08047 -0.07562 -0.07121 -0.06367 -0.05976 Alpha virt. eigenvalues -- -0.04838 -0.04515 -0.04338 -0.03343 -0.03145 Alpha virt. eigenvalues -- -0.02912 -0.02406 -0.02083 -0.01490 -0.00861 Alpha virt. eigenvalues -- -0.00739 0.00350 0.00600 0.00968 0.01690 Alpha virt. eigenvalues -- 0.02269 0.02615 0.03110 0.03626 0.03828 Alpha virt. eigenvalues -- 0.04262 0.04874 0.05276 0.05509 0.06292 Alpha virt. eigenvalues -- 0.06812 0.07137 0.07603 0.07888 0.08740 Alpha virt. eigenvalues -- 0.08864 0.09716 0.09895 0.10352 0.10739 Alpha virt. eigenvalues -- 0.10994 0.12326 0.12355 0.13017 0.13295 Alpha virt. eigenvalues -- 0.14047 0.14426 0.14646 0.14836 0.15526 Alpha virt. eigenvalues -- 0.16204 0.17021 0.17635 0.17868 0.18797 Alpha virt. eigenvalues -- 0.19225 0.19565 0.20517 0.20805 0.21482 Alpha virt. eigenvalues -- 0.21937 0.21994 0.22483 0.24051 0.24397 Alpha virt. eigenvalues -- 0.25729 0.25921 0.26801 0.26967 0.27968 Alpha virt. eigenvalues -- 0.29279 0.30482 0.31900 0.32628 0.33084 Alpha virt. eigenvalues -- 0.34223 0.34480 0.35490 0.36462 0.36708 Alpha virt. eigenvalues -- 0.37329 0.38691 0.39099 0.39824 0.40094 Alpha virt. eigenvalues -- 0.41539 0.42317 0.43004 0.43394 0.44374 Alpha virt. eigenvalues -- 0.45112 0.46010 0.47134 0.47159 0.48378 Alpha virt. eigenvalues -- 0.49148 0.49553 0.50590 0.51115 0.51420 Alpha virt. eigenvalues -- 0.52046 0.52218 0.53612 0.53736 0.55860 Alpha virt. eigenvalues -- 0.56534 0.57064 0.58353 0.59237 0.59867 Alpha virt. eigenvalues -- 0.60547 0.61968 0.62296 0.63313 0.65035 Alpha virt. eigenvalues -- 0.66370 0.66555 0.67074 0.68398 0.68778 Alpha virt. eigenvalues -- 0.69306 0.70252 0.71000 0.71509 0.74799 Alpha virt. eigenvalues -- 0.76059 0.78776 0.80511 0.80838 0.84448 Alpha virt. eigenvalues -- 0.84798 0.86253 0.86751 0.88064 0.88667 Alpha virt. eigenvalues -- 0.89944 0.90693 0.93489 0.94789 0.95802 Alpha virt. eigenvalues -- 0.96981 0.98386 0.98636 0.99974 1.00610 Alpha virt. eigenvalues -- 1.01433 1.02577 1.04215 1.06280 1.06935 Alpha virt. eigenvalues -- 1.09204 1.09845 1.10199 1.11057 1.13309 Alpha virt. eigenvalues -- 1.13998 1.14929 1.16906 1.17155 1.17360 Alpha virt. eigenvalues -- 1.18379 1.19545 1.20283 1.22598 1.23632 Alpha virt. eigenvalues -- 1.26285 1.27660 1.28754 1.31884 1.34718 Alpha virt. eigenvalues -- 1.37538 1.39746 1.40394 1.40537 1.43240 Alpha virt. eigenvalues -- 1.45528 1.46278 1.47182 1.47885 1.48836 Alpha virt. eigenvalues -- 1.52038 1.55558 1.57340 1.59056 1.60674 Alpha virt. eigenvalues -- 1.62711 1.65959 1.66172 1.68117 1.69530 Alpha virt. eigenvalues -- 1.69896 1.71744 1.73942 1.75164 1.76863 Alpha virt. eigenvalues -- 1.77403 1.77737 1.79608 1.82870 1.84502 Alpha virt. eigenvalues -- 1.85591 1.87787 1.88486 1.91293 1.94070 Alpha virt. eigenvalues -- 1.96568 1.97984 2.00471 2.01397 2.02497 Alpha virt. eigenvalues -- 2.04054 2.05562 2.07208 2.08969 2.09745 Alpha virt. eigenvalues -- 2.14744 2.16115 2.16925 2.18732 2.20850 Alpha virt. eigenvalues -- 2.23378 2.24786 2.26483 2.28320 2.29553 Alpha virt. eigenvalues -- 2.37615 2.38350 2.38571 2.41706 2.42340 Alpha virt. eigenvalues -- 2.46290 2.49179 2.49498 2.53940 2.56140 Alpha virt. eigenvalues -- 2.57818 2.62598 2.64682 2.66819 2.68684 Alpha virt. eigenvalues -- 2.69237 2.71284 2.72039 2.77022 2.78068 Alpha virt. eigenvalues -- 2.79747 2.81346 2.81695 2.85034 2.86770 Alpha virt. eigenvalues -- 2.87821 2.92276 2.95721 2.96883 2.98290 Alpha virt. eigenvalues -- 3.01069 3.04049 3.05819 3.08099 3.08807 Alpha virt. eigenvalues -- 3.10316 3.11965 3.13688 3.15572 3.16883 Alpha virt. eigenvalues -- 3.19522 3.21792 3.23600 3.25856 3.26197 Alpha virt. eigenvalues -- 3.27518 3.28535 3.29989 3.30276 3.32097 Alpha virt. eigenvalues -- 3.34419 3.35352 3.37744 3.39529 3.41052 Alpha virt. eigenvalues -- 3.42821 3.43838 3.44215 3.45866 3.47469 Alpha virt. eigenvalues -- 3.47806 3.50799 3.50952 3.53629 3.56358 Alpha virt. eigenvalues -- 3.57144 3.58994 3.61745 3.63891 3.65374 Alpha virt. eigenvalues -- 3.70079 3.73271 3.73928 3.77153 3.78606 Alpha virt. eigenvalues -- 3.80117 3.83865 3.88540 3.91869 3.96228 Alpha virt. eigenvalues -- 4.01017 4.01916 4.10500 4.13421 4.21565 Alpha virt. eigenvalues -- 4.23118 4.31917 4.47542 4.54357 4.68702 Alpha virt. eigenvalues -- 4.85324 4.86715 4.94324 4.94919 5.13448 Alpha virt. eigenvalues -- 5.27835 5.33262 5.67644 5.77086 6.00330 Alpha virt. eigenvalues -- 6.08939 6.10563 6.17449 6.19038 6.25015 Alpha virt. eigenvalues -- 6.64199 6.69401 6.75367 6.75908 6.78366 Alpha virt. eigenvalues -- 6.83867 6.85318 6.86652 6.87796 6.97092 Alpha virt. eigenvalues -- 7.02268 7.10017 7.17106 7.23075 7.23470 Alpha virt. eigenvalues -- 7.32270 7.44967 7.48384 7.63391 23.55651 Alpha virt. eigenvalues -- 23.71129 23.76507 23.79009 23.85994 23.90891 Alpha virt. eigenvalues -- 23.92648 23.97751 24.09845 47.96873 49.80824 Alpha virt. eigenvalues -- 49.85053 49.87514 289.65159 289.67922 289.85287 Alpha virt. eigenvalues -- 1020.81003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.278664 -1.565941 -0.344884 0.117787 -0.050289 -0.231288 2 C -1.565941 9.660052 -1.240849 0.963292 -1.582985 1.889421 3 C -0.344884 -1.240849 10.947083 -3.184682 0.654977 -0.840434 4 C 0.117787 0.963292 -3.184682 10.935429 -1.310587 1.088861 5 C -0.050289 -1.582985 0.654977 -1.310587 7.926059 -2.378353 6 C -0.231288 1.889421 -0.840434 1.088861 -2.378353 10.433451 7 C 0.405721 -2.942886 -0.020400 -3.027874 2.309739 -3.945565 8 H -0.010489 0.009460 0.015408 0.008607 -0.018695 0.016385 9 Br -0.003446 -0.040821 0.094404 -0.061717 0.106403 0.049362 10 H 0.003900 -0.000783 -0.006943 0.015287 -0.071255 0.451232 11 O -0.001706 -0.035690 0.018725 0.088079 0.383864 -0.471244 12 C -0.002976 -0.015383 -0.046363 -0.143550 -0.021710 0.006271 13 H -0.000016 -0.000978 0.003681 0.001184 0.009426 -0.011230 14 H -0.000092 0.006091 -0.012558 0.038422 -0.036830 0.001786 15 H 0.000162 -0.004089 0.026573 -0.032534 -0.003563 0.018564 16 H 0.004351 0.035026 -0.015920 0.465599 -0.119377 0.002505 17 H -0.017709 -0.006953 0.355216 -0.043503 0.013653 -0.020220 18 C -0.053602 0.169534 0.054681 -0.017938 -0.001402 -0.000883 19 O -0.006959 -0.022055 0.105456 -0.032240 -0.022091 0.028560 20 O -0.052466 0.047499 -0.049679 -0.013556 0.001001 -0.002751 21 H -0.006249 -0.008511 0.011341 0.000597 -0.000216 0.000424 22 H 0.479165 -0.135284 0.059787 0.001692 -0.003603 0.013964 23 H 0.380118 0.067291 -0.096721 -0.004576 -0.001417 0.001854 7 8 9 10 11 12 1 C 0.405721 -0.010489 -0.003446 0.003900 -0.001706 -0.002976 2 C -2.942886 0.009460 -0.040821 -0.000783 -0.035690 -0.015383 3 C -0.020400 0.015408 0.094404 -0.006943 0.018725 -0.046363 4 C -3.027874 0.008607 -0.061717 0.015287 0.088079 -0.143550 5 C 2.309739 -0.018695 0.106403 -0.071255 0.383864 -0.021710 6 C -3.945565 0.016385 0.049362 0.451232 -0.471244 0.006271 7 C 13.236961 0.324121 0.068131 -0.048181 0.040459 0.050613 8 H 0.324121 0.501749 -0.002060 -0.005395 -0.000731 -0.000308 9 Br 0.068131 -0.002060 34.728803 -0.027513 -0.021399 0.001158 10 H -0.048181 -0.005395 -0.027513 0.484774 0.006265 -0.000339 11 O 0.040459 -0.000731 -0.021399 0.006265 8.152702 0.208157 12 C 0.050613 -0.000308 0.001158 -0.000339 0.208157 4.912566 13 H 0.001874 -0.000000 -0.000540 0.000004 -0.035330 0.410107 14 H -0.005331 -0.000001 -0.000034 0.000129 -0.023817 0.408573 15 H -0.000749 -0.000001 0.000690 -0.000005 -0.024334 0.395572 16 H -0.009305 0.000065 -0.000913 -0.000244 -0.004400 -0.004439 17 H 0.061144 -0.000234 -0.000498 0.000035 -0.000153 0.000987 18 C -0.065578 0.001436 -0.001684 -0.000053 -0.001434 -0.001677 19 O -0.040564 -0.000065 -0.000085 0.000052 0.000048 -0.000053 20 O 0.020186 -0.000041 -0.000001 -0.000004 0.000001 0.000006 21 H -0.001802 0.000005 0.000000 0.000000 -0.000000 -0.000002 22 H -0.065287 0.005623 0.000379 -0.000020 -0.000015 -0.000050 23 H 0.044651 0.000252 -0.000060 -0.000015 -0.000009 0.000020 13 14 15 16 17 18 1 C -0.000016 -0.000092 0.000162 0.004351 -0.017709 -0.053602 2 C -0.000978 0.006091 -0.004089 0.035026 -0.006953 0.169534 3 C 0.003681 -0.012558 0.026573 -0.015920 0.355216 0.054681 4 C 0.001184 0.038422 -0.032534 0.465599 -0.043503 -0.017938 5 C 0.009426 -0.036830 -0.003563 -0.119377 0.013653 -0.001402 6 C -0.011230 0.001786 0.018564 0.002505 -0.020220 -0.000883 7 C 0.001874 -0.005331 -0.000749 -0.009305 0.061144 -0.065578 8 H -0.000000 -0.000001 -0.000001 0.000065 -0.000234 0.001436 9 Br -0.000540 -0.000034 0.000690 -0.000913 -0.000498 -0.001684 10 H 0.000004 0.000129 -0.000005 -0.000244 0.000035 -0.000053 11 O -0.035330 -0.023817 -0.024334 -0.004400 -0.000153 -0.001434 12 C 0.410107 0.408573 0.395572 -0.004439 0.000987 -0.001677 13 H 0.470813 -0.018475 -0.018734 0.000222 -0.000001 0.000001 14 H -0.018475 0.495755 -0.031589 -0.001693 0.000076 0.000073 15 H -0.018734 -0.031589 0.491004 0.000236 -0.000014 -0.000029 16 H 0.000222 -0.001693 0.000236 0.514726 -0.005551 0.000459 17 H -0.000001 0.000076 -0.000014 -0.005551 0.501435 0.010396 18 C 0.000001 0.000073 -0.000029 0.000459 0.010396 4.861526 19 O 0.000000 0.000008 -0.000004 -0.000018 -0.010706 0.362191 20 O 0.000000 -0.000000 0.000000 -0.000003 -0.000575 0.329426 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000009 -0.012991 22 H 0.000000 0.000000 0.000000 0.000014 0.000034 -0.003030 23 H 0.000000 -0.000000 0.000000 -0.000009 0.000619 -0.048406 19 20 21 22 23 1 C -0.006959 -0.052466 -0.006249 0.479165 0.380118 2 C -0.022055 0.047499 -0.008511 -0.135284 0.067291 3 C 0.105456 -0.049679 0.011341 0.059787 -0.096721 4 C -0.032240 -0.013556 0.000597 0.001692 -0.004576 5 C -0.022091 0.001001 -0.000216 -0.003603 -0.001417 6 C 0.028560 -0.002751 0.000424 0.013964 0.001854 7 C -0.040564 0.020186 -0.001802 -0.065287 0.044651 8 H -0.000065 -0.000041 0.000005 0.005623 0.000252 9 Br -0.000085 -0.000001 0.000000 0.000379 -0.000060 10 H 0.000052 -0.000004 0.000000 -0.000020 -0.000015 11 O 0.000048 0.000001 -0.000000 -0.000015 -0.000009 12 C -0.000053 0.000006 -0.000002 -0.000050 0.000020 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000008 -0.000000 0.000000 0.000000 -0.000000 15 H -0.000004 0.000000 -0.000000 0.000000 0.000000 16 H -0.000018 -0.000003 0.000000 0.000014 -0.000009 17 H -0.010706 -0.000575 -0.000009 0.000034 0.000619 18 C 0.362191 0.329426 -0.012991 -0.003030 -0.048406 19 O 8.138935 -0.079253 0.025656 0.001999 -0.006444 20 O -0.079253 7.889062 0.273413 -0.000905 -0.001803 21 H 0.025656 0.273413 0.398470 0.000169 -0.000332 22 H 0.001999 -0.000905 0.000169 0.504333 -0.021811 23 H -0.006444 -0.001803 -0.000332 -0.021811 0.488802 Mulliken charges: 1 1 C -0.321754 2 C 0.755542 3 C -0.487899 4 C 0.147921 5 C 0.217251 6 C -0.100673 7 C -0.390078 8 H 0.154910 9 Br 0.111439 10 H 0.199071 11 O -0.278036 12 C -0.157179 13 H 0.187995 14 H 0.179508 15 H 0.182845 16 H 0.138667 17 H 0.162531 18 C 0.418985 19 O -0.442369 20 O -0.359558 21 H 0.320038 22 H 0.162846 23 H 0.197997 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039088 2 C 0.755542 3 C -0.325369 4 C 0.286588 5 C 0.217251 6 C 0.098399 7 C -0.235168 9 Br 0.111439 11 O -0.278036 12 C 0.393168 18 C 0.418985 19 O -0.442369 20 O -0.039520 Electronic spatial extent (au): = 4014.3501 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1688 Y= 3.3357 Z= -0.3203 Tot= 3.3553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7434 YY= -65.9817 ZZ= -79.8439 XY= -14.4554 XZ= -1.6707 YZ= -4.5534 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.7796 YY= -0.4587 ZZ= -14.3209 XY= -14.4554 XZ= -1.6707 YZ= -4.5534 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 44.3541 YYY= 10.2420 ZZZ= -0.1266 XYY= -72.3841 XXY= 16.1566 XXZ= 1.5599 XZZ= -14.2639 YZZ= -10.6994 YYZ= -7.0012 XYZ= -4.8122 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2303.0158 YYYY= -921.6617 ZZZZ= -198.9308 XXXY= 59.2278 XXXZ= 99.8823 YYYX= -56.1193 YYYZ= -1.1837 ZZZX= 0.2702 ZZZY= 2.4029 XXYY= -646.3052 XXZZ= -556.8977 YYZZ= -205.5439 XXYZ= 10.4274 YYXZ= 4.0370 ZZXY= 26.6775 N-N= 1.080430281349D+03 E-N=-9.637076385448D+03 KE= 3.143671221811D+03 B after Tr= -0.030381 -0.161380 -0.081980 Rot= 0.999898 -0.005516 -0.011382 -0.006676 Ang= -1.64 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 Br,6,B8,7,A7,2,D6,0 H,6,B9,7,A8,2,D7,0 O,5,B10,4,A9,3,D8,0 C,11,B11,5,A10,4,D9,0 H,12,B12,11,A11,5,D10,0 H,12,B13,11,A12,5,D11,0 H,12,B14,11,A13,5,D12,0 H,4,B15,5,A14,6,D13,0 H,3,B16,4,A15,5,D14,0 C,1,B17,2,A16,3,D15,0 O,18,B18,1,A17,2,D16,0 O,18,B19,1,A18,2,D17,0 H,20,B20,18,A19,1,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.50471802 B2=1.43811628 B3=1.37817795 B4=1.39515039 B5=1.49175335 B6=1.3497763 B7=1.08323652 B8=2.0093796 B9=1.089393 B10=1.29385885 B11=1.45697466 B12=1.08449854 B13=1.08892505 B14=1.08897726 B15=1.08022489 B16=1.08274635 B17=1.52076509 B18=1.20650133 B19=1.33474042 B20=0.97239222 B21=1.09009395 B22=1.09606806 A1=119.44817894 A2=124.22403253 A3=119.00606591 A4=119.8675125 A5=118.03567897 A6=121.62566986 A7=105.93616701 A8=112.97259073 A9=126.11206912 A10=121.49402274 A11=104.64575287 A12=109.56833213 A13=109.4521605 A14=121.06100013 A15=117.82762965 A16=111.44818596 A17=123.9681438 A18=111.51651629 A19=108.76605097 A20=111.49280953 A21=110.9144159 D1=-176.1702275 D2=-0.31163031 D3=-5.71841685 D4=3.11242014 D5=179.1418639 D6=111.42448491 D7=-135.81606801 D8=173.79656763 D9=2.59784576 D10=-179.98300311 D11=-61.2661955 D12=61.46019593 D13=175.64632331 D14=179.8742031 D15=55.99777342 D16=-14.14778927 D17=166.85389087 D18=178.29680526 D19=178.59454086 D20=-63.45022006 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C9H10Br1O3(1+)\ESSELMAN \18-May-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H10O3Br(+1) bromina tion 4′-methoxyphenylacetic acid arenium\\1,1\C,-0.1453384121,-0.061 6148181,-0.0590132352\C,-0.1588787137,0.0117450243,1.4438544642\C,1.08 65692526,0.0131692532,2.1629064507\C,1.1881351638,0.0009621984,3.53728 26072\C,0.0211554639,-0.0072066135,4.3018323146\C,-1.3058012913,0.1261 914718,3.6334620655\C,-1.3034903992,0.062254149,2.1574432646\H,-2.2733 075495,0.0778983332,1.6751453056\Br,-1.9815338241,1.9587883342,4.10524 66196\H,-2.0375819542,-0.5414493823,4.0868160763\O,-0.047074096,-0.131 7677186,5.5878727474\C,1.1533116939,-0.2272766433,6.4080722156\H,0.784 7074977,-0.3218853346,7.4236101122\H,1.7217116914,-1.1106702647,6.1212 013166\H,1.7416578367,0.6823457021,6.2971331207\H,2.1613270317,-0.0241 781646,4.0054186572\H,2.0042445977,0.0214565585,1.5883257866\C,0.61938 80829,-1.2812390227,-0.5493566295\O,1.3470152126,-1.945530057,0.147006 5233\O,0.4000958519,-1.5077121842,-1.8463349734\H,0.9270646083,-2.2766 41731,-2.1230982579\H,-1.1559933117,-0.0791693864,-0.4671471925\H,0.34 02339115,0.8217094359,-0.4895047941\\Version=ES64L-G16RevC.01\State=1- A\HF=-3148.6980672\RMSD=4.853e-09\RMSF=6.617e-06\Dipole=1.0489516,-0.5 206969,0.609242\Quadrupole=-4.0834635,-12.3972572,16.4807207,-0.536850 7,4.0617197,2.8002445\PG=C01 [X(C9H10Br1O3)]\\@ The archive entry for this job was punched. The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 4 hours 46 minutes 49.4 seconds. Elapsed time: 0 days 0 hours 18 minutes 4.7 seconds. File lengths (MBytes): RWF= 118 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sun May 18 11:36:32 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-1704971/262040/Gau-1013400.chk" --------------------------------------------------------------- C9H10O3Br(+1) bromination 4′-methoxyphenylacetic acid arenium --------------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1453384121,-0.0616148181,-0.0590132352 C,0,-0.1588787137,0.0117450243,1.4438544642 C,0,1.0865692526,0.0131692532,2.1629064507 C,0,1.1881351638,0.0009621984,3.5372826072 C,0,0.0211554639,-0.0072066135,4.3018323146 C,0,-1.3058012913,0.1261914718,3.6334620655 C,0,-1.3034903992,0.062254149,2.1574432646 H,0,-2.2733075495,0.0778983332,1.6751453056 Br,0,-1.9815338241,1.9587883342,4.1052466196 H,0,-2.0375819542,-0.5414493823,4.0868160763 O,0,-0.047074096,-0.1317677186,5.5878727474 C,0,1.1533116939,-0.2272766433,6.4080722156 H,0,0.7847074977,-0.3218853346,7.4236101122 H,0,1.7217116914,-1.1106702647,6.1212013166 H,0,1.7416578367,0.6823457021,6.2971331207 H,0,2.1613270317,-0.0241781646,4.0054186572 H,0,2.0042445977,0.0214565585,1.5883257866 C,0,0.6193880829,-1.2812390227,-0.5493566295 O,0,1.3470152126,-1.945530057,0.1470065233 O,0,0.4000958519,-1.5077121842,-1.8463349734 H,0,0.9270646083,-2.276641731,-2.1230982579 H,0,-1.1559933117,-0.0791693864,-0.4671471925 H,0,0.3402339115,0.8217094359,-0.4895047941 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5047 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.5208 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0961 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4381 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3498 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3782 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.0827 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3952 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.0802 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4918 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.2939 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4774 calculate D2E/DX2 analytically ! ! R14 R(6,9) 2.0094 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0894 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.457 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.0845 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.0889 calculate D2E/DX2 analytically ! ! R20 R(12,15) 1.089 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.2065 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.3347 calculate D2E/DX2 analytically ! ! R23 R(20,21) 0.9724 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 111.4482 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 111.4928 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 110.9144 calculate D2E/DX2 analytically ! ! A4 A(18,1,22) 109.4253 calculate D2E/DX2 analytically ! ! A5 A(18,1,23) 107.272 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 106.0608 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.4482 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 122.512 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.0357 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 124.224 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 117.9481 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 117.8276 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.0061 calculate D2E/DX2 analytically ! ! A14 A(3,4,16) 119.9189 calculate D2E/DX2 analytically ! ! A15 A(5,4,16) 121.061 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.8675 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 126.1121 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 114.0188 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 116.2547 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 105.9917 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 110.8711 calculate D2E/DX2 analytically ! ! A22 A(7,6,9) 105.9362 calculate D2E/DX2 analytically ! ! A23 A(7,6,10) 112.9726 calculate D2E/DX2 analytically ! ! A24 A(9,6,10) 103.6112 calculate D2E/DX2 analytically ! ! A25 A(2,7,6) 122.0813 calculate D2E/DX2 analytically ! ! A26 A(2,7,8) 121.6257 calculate D2E/DX2 analytically ! ! A27 A(6,7,8) 116.2823 calculate D2E/DX2 analytically ! ! A28 A(5,11,12) 121.494 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 104.6458 calculate D2E/DX2 analytically ! ! A30 A(11,12,14) 109.5683 calculate D2E/DX2 analytically ! ! A31 A(11,12,15) 109.4522 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 110.6914 calculate D2E/DX2 analytically ! ! A33 A(13,12,15) 110.6034 calculate D2E/DX2 analytically ! ! A34 A(14,12,15) 111.6408 calculate D2E/DX2 analytically ! ! A35 A(1,18,19) 123.9681 calculate D2E/DX2 analytically ! ! A36 A(1,18,20) 111.5165 calculate D2E/DX2 analytically ! ! A37 A(19,18,20) 124.5071 calculate D2E/DX2 analytically ! ! A38 A(18,20,21) 108.7661 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 55.9978 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,7) -123.2514 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) 178.5945 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,7) -0.6546 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,3) -63.4502 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,7) 117.3006 calculate D2E/DX2 analytically ! ! D7 D(2,1,18,19) -14.1478 calculate D2E/DX2 analytically ! ! D8 D(2,1,18,20) 166.8539 calculate D2E/DX2 analytically ! ! D9 D(22,1,18,19) -137.924 calculate D2E/DX2 analytically ! ! D10 D(22,1,18,20) 43.0777 calculate D2E/DX2 analytically ! ! D11 D(23,1,18,19) 107.4396 calculate D2E/DX2 analytically ! ! D12 D(23,1,18,20) -71.5587 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -176.1702 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,17) 3.6437 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) 3.1124 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,17) -177.0736 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,6) 179.6361 calculate D2E/DX2 analytically ! ! D18 D(1,2,7,8) -1.5989 calculate D2E/DX2 analytically ! ! D19 D(3,2,7,6) 0.3769 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,8) 179.1419 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -0.3116 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,16) 178.3396 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 179.8742 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,16) -1.4746 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -5.7184 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,11) 173.7966 calculate D2E/DX2 analytically ! ! D27 D(16,4,5,6) 175.6463 calculate D2E/DX2 analytically ! ! D28 D(16,4,5,11) -4.8387 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) 8.6654 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,9) -108.7109 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,10) 139.4952 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,7) -170.9056 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,9) 71.718 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,10) -40.0758 calculate D2E/DX2 analytically ! ! D35 D(4,5,11,12) 2.5978 calculate D2E/DX2 analytically ! ! D36 D(6,5,11,12) -177.8626 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,2) -5.9825 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,8) 175.1903 calculate D2E/DX2 analytically ! ! D39 D(9,6,7,2) 111.4245 calculate D2E/DX2 analytically ! ! D40 D(9,6,7,8) -67.4027 calculate D2E/DX2 analytically ! ! D41 D(10,6,7,2) -135.8161 calculate D2E/DX2 analytically ! ! D42 D(10,6,7,8) 45.3568 calculate D2E/DX2 analytically ! ! D43 D(5,11,12,13) -179.983 calculate D2E/DX2 analytically ! ! D44 D(5,11,12,14) -61.2662 calculate D2E/DX2 analytically ! ! D45 D(5,11,12,15) 61.4602 calculate D2E/DX2 analytically ! ! D46 D(1,18,20,21) 178.2968 calculate D2E/DX2 analytically ! ! D47 D(19,18,20,21) -0.6951 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 -0.145338 -0.061615 -0.059013 2 6 0 -0.158879 0.011745 1.443854 3 6 0 1.086569 0.013169 2.162906 4 6 0 1.188135 0.000962 3.537283 5 6 0 0.021155 -0.007207 4.301832 6 6 0 -1.305801 0.126191 3.633462 7 6 0 -1.303490 0.062254 2.157443 8 1 0 -2.273308 0.077898 1.675145 9 35 0 -1.981534 1.958788 4.105247 10 1 0 -2.037582 -0.541449 4.086816 11 8 0 -0.047074 -0.131768 5.587873 12 6 0 1.153312 -0.227277 6.408072 13 1 0 0.784707 -0.321885 7.423610 14 1 0 1.721712 -1.110670 6.121201 15 1 0 1.741658 0.682346 6.297133 16 1 0 2.161327 -0.024178 4.005419 17 1 0 2.004245 0.021457 1.588326 18 6 0 0.619388 -1.281239 -0.549357 19 8 0 1.347015 -1.945530 0.147007 20 8 0 0.400096 -1.507712 -1.846335 21 1 0 0.927065 -2.276642 -2.123098 22 1 0 -1.155993 -0.079169 -0.467147 23 1 0 0.340234 0.821709 -0.489505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504718 0.000000 3 C 2.541676 1.438116 0.000000 4 C 3.836067 2.489378 1.378178 0.000000 5 C 4.364362 2.863705 2.389671 1.395150 0.000000 6 C 3.875090 2.474452 2.810471 2.498930 1.491753 7 C 2.503865 1.349776 2.390570 2.848844 2.521491 8 H 2.748640 2.128070 3.395714 3.931292 3.488737 9 Br 4.979428 3.767766 4.119633 3.768616 2.813280 10 H 4.582437 3.289498 3.710708 3.316843 2.137767 11 O 5.648177 4.148010 3.610616 2.397557 1.293859 12 C 6.598267 5.140276 4.252494 2.880059 2.401344 13 H 7.544692 6.062932 5.279999 3.920526 3.229169 14 H 6.540753 5.164689 4.163474 2.863052 2.723899 15 H 6.671943 5.255098 4.238958 2.896109 2.723387 16 H 4.673512 3.456336 2.133389 1.080225 2.160667 17 H 2.709490 2.167964 1.082746 2.113028 3.361039 18 C 1.520765 2.500079 3.041401 4.320664 5.051245 19 O 2.412198 2.789347 2.822798 3.912550 4.772586 20 O 2.362883 3.666954 4.342619 5.646277 6.339959 21 H 3.211984 4.374830 4.861945 6.107008 6.873917 22 H 1.090094 2.157413 3.457571 4.640778 4.912639 23 H 1.096068 2.154770 2.871592 4.196139 4.872969 6 7 8 9 10 6 C 0.000000 7 C 1.477405 0.000000 8 H 2.184812 1.083237 0.000000 9 Br 2.009380 2.801878 3.086790 0.000000 10 H 1.089393 2.150774 2.501063 2.500934 0.000000 11 O 2.338944 3.658425 4.506608 3.211034 2.526486 12 C 3.724331 4.918084 5.851107 4.461966 3.958376 13 H 4.351577 5.678085 6.523506 4.885192 4.375811 14 H 4.109076 5.122400 6.094283 5.215331 4.312195 15 H 4.085518 5.176338 6.152079 4.505089 4.545968 16 H 3.490264 3.927778 5.010646 4.594063 4.231434 17 H 3.892294 3.356586 4.278805 5.096526 4.784943 18 C 4.814892 3.581787 3.894015 6.239223 5.394523 19 O 4.846116 3.885645 4.419978 6.480016 5.380431 20 O 5.967236 4.625715 4.697028 7.287668 6.486773 21 H 6.625503 5.363660 5.496626 8.074100 7.096693 22 H 4.108480 2.632533 2.421256 5.073615 4.661489 23 H 4.493555 3.207014 3.474128 5.272124 5.334316 11 12 13 14 15 11 O 0.000000 12 C 1.456975 0.000000 13 H 2.024336 1.084499 0.000000 14 H 2.090764 1.088925 1.787855 0.000000 15 H 2.089352 1.088977 1.786948 1.801737 0.000000 16 H 2.718965 2.613444 3.696991 2.418732 2.434595 17 H 4.497528 4.900603 5.971239 4.680651 4.762205 18 C 6.279414 7.057034 8.032178 6.763176 7.210380 19 O 5.902224 6.495449 7.476722 6.043872 6.699666 20 O 7.573680 8.387019 9.353395 8.086158 8.538865 21 H 8.062785 8.776785 9.745819 8.364175 8.962113 22 H 6.155951 7.254203 8.129531 7.263024 7.398093 23 H 6.163898 7.024104 8.007668 7.024529 6.931224 16 17 18 19 20 16 H 0.000000 17 H 2.422622 0.000000 18 C 4.970287 2.860862 0.000000 19 O 4.386575 2.525547 1.206501 0.000000 20 O 6.288547 4.087609 1.334740 2.249834 0.000000 21 H 6.644977 4.496247 1.887367 2.332246 0.972392 22 H 5.568796 3.771233 2.145626 3.182065 2.522758 23 H 4.923032 2.779697 2.122240 3.012701 2.696438 21 22 23 21 H 0.000000 22 H 3.451114 0.000000 23 H 3.551447 1.746648 0.000000 Stoichiometry C9H10BrO3(1+) Framework group C1[X(C9H10BrO3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.681938 -0.920605 -0.343093 2 6 0 1.317687 -0.313932 -0.156162 3 6 0 1.007424 0.937991 -0.792247 4 6 0 -0.180077 1.617771 -0.627576 5 6 0 -1.162338 1.072962 0.199945 6 6 0 -0.969671 -0.284707 0.787263 7 6 0 0.364235 -0.892821 0.603912 8 1 0 0.530635 -1.842188 1.098296 9 35 0 -2.261759 -1.490134 -0.169325 10 1 0 -1.310975 -0.312206 1.821445 11 8 0 -2.273556 1.641375 0.540784 12 6 0 -2.648590 2.950842 0.023657 13 1 0 -3.610382 3.160257 0.478892 14 1 0 -1.909118 3.689279 0.329679 15 1 0 -2.740599 2.899949 -1.060232 16 1 0 -0.329423 2.568197 -1.118770 17 1 0 1.755512 1.377068 -1.440256 18 6 0 3.781210 0.042819 0.076601 19 8 0 3.607440 1.221000 0.269830 20 8 0 4.959681 -0.574958 0.181915 21 1 0 5.635822 0.080362 0.424679 22 1 0 2.784415 -1.852271 0.213506 23 1 0 2.856247 -1.174998 -1.394884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9719382 0.3124093 0.2471319 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 465 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 684 primitive gaussians, 465 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1080.4302813492 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 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= 437 RedAO= T EigKep= 1.28D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262040/Gau-1013400.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) = -3148.69806716 A.U. after 2 cycles NFock= 2 Conv=0.40D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 437 NBasis= 437 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 437 NOA= 61 NOB= 61 NVA= 376 NVB= 376 **** Warning!!: The largest alpha MO coefficient is 0.18890365D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=4630190441. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 3.19D-14 1.39D-09 XBig12= 2.28D+02 7.12D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.19D-14 1.39D-09 XBig12= 5.83D+01 1.65D+00. 69 vectors produced by pass 2 Test12= 3.19D-14 1.39D-09 XBig12= 1.03D+00 1.43D-01. 69 vectors produced by pass 3 Test12= 3.19D-14 1.39D-09 XBig12= 5.27D-03 8.32D-03. 69 vectors produced by pass 4 Test12= 3.19D-14 1.39D-09 XBig12= 1.79D-05 3.25D-04. 65 vectors produced by pass 5 Test12= 3.19D-14 1.39D-09 XBig12= 3.11D-08 1.61D-05. 26 vectors produced by pass 6 Test12= 3.19D-14 1.39D-09 XBig12= 4.75D-11 6.16D-07. 3 vectors produced by pass 7 Test12= 3.19D-14 1.39D-09 XBig12= 6.99D-14 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 439 with 72 vectors. Isotropic polarizability for W= 0.000000 140.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.97472 -62.62856 -56.44922 -56.44411 -56.44406 Alpha occ. eigenvalues -- -19.37294 -19.30402 -19.25239 -10.46842 -10.44590 Alpha occ. eigenvalues -- -10.41794 -10.39524 -10.39056 -10.37604 -10.36860 Alpha occ. eigenvalues -- -10.36434 -10.34111 -8.84656 -6.67993 -6.66378 Alpha occ. eigenvalues -- -6.66358 -2.78959 -2.78517 -2.78500 -2.77220 Alpha occ. eigenvalues -- -2.77219 -1.29258 -1.24885 -1.16178 -1.06072 Alpha occ. eigenvalues -- -0.98687 -0.96692 -0.92036 -0.90236 -0.86514 Alpha occ. eigenvalues -- -0.81608 -0.78261 -0.75129 -0.72507 -0.69293 Alpha occ. eigenvalues -- -0.66880 -0.65848 -0.64045 -0.63397 -0.62607 Alpha occ. eigenvalues -- -0.62167 -0.61302 -0.59745 -0.58643 -0.56153 Alpha occ. eigenvalues -- -0.54779 -0.54219 -0.53504 -0.52901 -0.51886 Alpha occ. eigenvalues -- -0.49897 -0.46193 -0.44891 -0.43956 -0.42747 Alpha occ. eigenvalues -- -0.41867 Alpha virt. eigenvalues -- -0.29631 -0.18369 -0.17672 -0.13759 -0.12722 Alpha virt. eigenvalues -- -0.11344 -0.11062 -0.10013 -0.09169 -0.08874 Alpha virt. eigenvalues -- -0.08047 -0.07562 -0.07121 -0.06367 -0.05976 Alpha virt. eigenvalues -- -0.04838 -0.04515 -0.04338 -0.03343 -0.03145 Alpha virt. eigenvalues -- -0.02912 -0.02406 -0.02083 -0.01490 -0.00861 Alpha virt. eigenvalues -- -0.00739 0.00350 0.00600 0.00968 0.01690 Alpha virt. eigenvalues -- 0.02269 0.02615 0.03110 0.03626 0.03828 Alpha virt. eigenvalues -- 0.04262 0.04874 0.05276 0.05509 0.06292 Alpha virt. eigenvalues -- 0.06812 0.07137 0.07603 0.07888 0.08740 Alpha virt. eigenvalues -- 0.08864 0.09716 0.09895 0.10352 0.10739 Alpha virt. eigenvalues -- 0.10994 0.12326 0.12355 0.13017 0.13295 Alpha virt. eigenvalues -- 0.14047 0.14426 0.14646 0.14836 0.15526 Alpha virt. eigenvalues -- 0.16204 0.17021 0.17635 0.17868 0.18797 Alpha virt. eigenvalues -- 0.19225 0.19565 0.20517 0.20805 0.21482 Alpha virt. eigenvalues -- 0.21937 0.21994 0.22483 0.24051 0.24397 Alpha virt. eigenvalues -- 0.25729 0.25921 0.26801 0.26967 0.27968 Alpha virt. eigenvalues -- 0.29279 0.30482 0.31900 0.32628 0.33084 Alpha virt. eigenvalues -- 0.34223 0.34480 0.35490 0.36462 0.36708 Alpha virt. eigenvalues -- 0.37329 0.38691 0.39099 0.39824 0.40094 Alpha virt. eigenvalues -- 0.41539 0.42317 0.43004 0.43394 0.44374 Alpha virt. eigenvalues -- 0.45112 0.46010 0.47134 0.47159 0.48378 Alpha virt. eigenvalues -- 0.49148 0.49553 0.50590 0.51115 0.51420 Alpha virt. eigenvalues -- 0.52046 0.52218 0.53612 0.53736 0.55860 Alpha virt. eigenvalues -- 0.56534 0.57064 0.58353 0.59237 0.59867 Alpha virt. eigenvalues -- 0.60547 0.61968 0.62296 0.63313 0.65035 Alpha virt. eigenvalues -- 0.66370 0.66555 0.67074 0.68398 0.68778 Alpha virt. eigenvalues -- 0.69306 0.70252 0.71000 0.71509 0.74799 Alpha virt. eigenvalues -- 0.76059 0.78776 0.80511 0.80838 0.84448 Alpha virt. eigenvalues -- 0.84798 0.86253 0.86751 0.88064 0.88667 Alpha virt. eigenvalues -- 0.89944 0.90693 0.93489 0.94789 0.95802 Alpha virt. eigenvalues -- 0.96981 0.98386 0.98636 0.99974 1.00610 Alpha virt. eigenvalues -- 1.01433 1.02577 1.04215 1.06280 1.06935 Alpha virt. eigenvalues -- 1.09204 1.09845 1.10199 1.11057 1.13309 Alpha virt. eigenvalues -- 1.13998 1.14929 1.16906 1.17155 1.17360 Alpha virt. eigenvalues -- 1.18379 1.19545 1.20283 1.22598 1.23632 Alpha virt. eigenvalues -- 1.26285 1.27660 1.28754 1.31884 1.34718 Alpha virt. eigenvalues -- 1.37538 1.39746 1.40394 1.40537 1.43240 Alpha virt. eigenvalues -- 1.45528 1.46278 1.47182 1.47885 1.48836 Alpha virt. eigenvalues -- 1.52038 1.55558 1.57340 1.59056 1.60674 Alpha virt. eigenvalues -- 1.62711 1.65959 1.66172 1.68117 1.69530 Alpha virt. eigenvalues -- 1.69896 1.71744 1.73942 1.75164 1.76863 Alpha virt. eigenvalues -- 1.77403 1.77737 1.79608 1.82870 1.84502 Alpha virt. eigenvalues -- 1.85591 1.87787 1.88486 1.91293 1.94070 Alpha virt. eigenvalues -- 1.96568 1.97984 2.00471 2.01397 2.02497 Alpha virt. eigenvalues -- 2.04054 2.05562 2.07208 2.08969 2.09745 Alpha virt. eigenvalues -- 2.14744 2.16115 2.16925 2.18732 2.20850 Alpha virt. eigenvalues -- 2.23378 2.24786 2.26483 2.28320 2.29553 Alpha virt. eigenvalues -- 2.37615 2.38350 2.38571 2.41706 2.42340 Alpha virt. eigenvalues -- 2.46290 2.49179 2.49498 2.53940 2.56140 Alpha virt. eigenvalues -- 2.57818 2.62598 2.64682 2.66819 2.68684 Alpha virt. eigenvalues -- 2.69237 2.71284 2.72039 2.77022 2.78068 Alpha virt. eigenvalues -- 2.79747 2.81346 2.81695 2.85034 2.86770 Alpha virt. eigenvalues -- 2.87821 2.92276 2.95721 2.96883 2.98290 Alpha virt. eigenvalues -- 3.01069 3.04049 3.05819 3.08099 3.08807 Alpha virt. eigenvalues -- 3.10316 3.11965 3.13688 3.15572 3.16883 Alpha virt. eigenvalues -- 3.19522 3.21792 3.23600 3.25856 3.26197 Alpha virt. eigenvalues -- 3.27518 3.28535 3.29989 3.30276 3.32097 Alpha virt. eigenvalues -- 3.34419 3.35352 3.37744 3.39529 3.41052 Alpha virt. eigenvalues -- 3.42821 3.43838 3.44215 3.45866 3.47469 Alpha virt. eigenvalues -- 3.47806 3.50799 3.50952 3.53629 3.56358 Alpha virt. eigenvalues -- 3.57144 3.58994 3.61745 3.63891 3.65374 Alpha virt. eigenvalues -- 3.70079 3.73271 3.73928 3.77153 3.78606 Alpha virt. eigenvalues -- 3.80117 3.83865 3.88540 3.91869 3.96228 Alpha virt. eigenvalues -- 4.01017 4.01916 4.10500 4.13421 4.21565 Alpha virt. eigenvalues -- 4.23118 4.31917 4.47542 4.54357 4.68702 Alpha virt. eigenvalues -- 4.85324 4.86715 4.94324 4.94919 5.13448 Alpha virt. eigenvalues -- 5.27835 5.33262 5.67644 5.77086 6.00330 Alpha virt. eigenvalues -- 6.08939 6.10563 6.17449 6.19038 6.25015 Alpha virt. eigenvalues -- 6.64199 6.69401 6.75367 6.75908 6.78366 Alpha virt. eigenvalues -- 6.83867 6.85318 6.86652 6.87796 6.97092 Alpha virt. eigenvalues -- 7.02268 7.10017 7.17106 7.23075 7.23470 Alpha virt. eigenvalues -- 7.32270 7.44967 7.48384 7.63391 23.55651 Alpha virt. eigenvalues -- 23.71129 23.76507 23.79009 23.85994 23.90891 Alpha virt. eigenvalues -- 23.92648 23.97751 24.09845 47.96873 49.80824 Alpha virt. eigenvalues -- 49.85053 49.87514 289.65159 289.67922 289.85287 Alpha virt. eigenvalues -- 1020.81003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.278664 -1.565941 -0.344884 0.117787 -0.050289 -0.231287 2 C -1.565941 9.660052 -1.240849 0.963292 -1.582985 1.889421 3 C -0.344884 -1.240849 10.947083 -3.184683 0.654978 -0.840434 4 C 0.117787 0.963292 -3.184683 10.935429 -1.310587 1.088861 5 C -0.050289 -1.582985 0.654978 -1.310587 7.926059 -2.378353 6 C -0.231287 1.889421 -0.840434 1.088861 -2.378353 10.433450 7 C 0.405721 -2.942886 -0.020400 -3.027874 2.309739 -3.945565 8 H -0.010489 0.009460 0.015408 0.008607 -0.018695 0.016385 9 Br -0.003446 -0.040821 0.094404 -0.061717 0.106403 0.049362 10 H 0.003900 -0.000783 -0.006943 0.015287 -0.071255 0.451232 11 O -0.001706 -0.035690 0.018725 0.088079 0.383864 -0.471244 12 C -0.002976 -0.015383 -0.046363 -0.143550 -0.021710 0.006271 13 H -0.000016 -0.000978 0.003681 0.001184 0.009426 -0.011230 14 H -0.000092 0.006091 -0.012558 0.038422 -0.036830 0.001786 15 H 0.000162 -0.004089 0.026573 -0.032534 -0.003563 0.018564 16 H 0.004351 0.035026 -0.015920 0.465599 -0.119377 0.002505 17 H -0.017709 -0.006953 0.355216 -0.043503 0.013653 -0.020220 18 C -0.053602 0.169534 0.054681 -0.017938 -0.001402 -0.000883 19 O -0.006959 -0.022055 0.105456 -0.032240 -0.022091 0.028560 20 O -0.052466 0.047499 -0.049679 -0.013556 0.001001 -0.002751 21 H -0.006249 -0.008511 0.011341 0.000597 -0.000216 0.000424 22 H 0.479165 -0.135284 0.059787 0.001692 -0.003603 0.013964 23 H 0.380118 0.067291 -0.096721 -0.004576 -0.001417 0.001854 7 8 9 10 11 12 1 C 0.405721 -0.010489 -0.003446 0.003900 -0.001706 -0.002976 2 C -2.942886 0.009460 -0.040821 -0.000783 -0.035690 -0.015383 3 C -0.020400 0.015408 0.094404 -0.006943 0.018725 -0.046363 4 C -3.027874 0.008607 -0.061717 0.015287 0.088079 -0.143550 5 C 2.309739 -0.018695 0.106403 -0.071255 0.383864 -0.021710 6 C -3.945565 0.016385 0.049362 0.451232 -0.471244 0.006271 7 C 13.236961 0.324121 0.068131 -0.048181 0.040459 0.050613 8 H 0.324121 0.501749 -0.002060 -0.005395 -0.000731 -0.000308 9 Br 0.068131 -0.002060 34.728803 -0.027513 -0.021399 0.001158 10 H -0.048181 -0.005395 -0.027513 0.484774 0.006265 -0.000339 11 O 0.040459 -0.000731 -0.021399 0.006265 8.152702 0.208157 12 C 0.050613 -0.000308 0.001158 -0.000339 0.208157 4.912566 13 H 0.001874 -0.000000 -0.000540 0.000004 -0.035330 0.410107 14 H -0.005331 -0.000001 -0.000034 0.000129 -0.023817 0.408573 15 H -0.000749 -0.000001 0.000690 -0.000005 -0.024334 0.395572 16 H -0.009305 0.000065 -0.000913 -0.000244 -0.004400 -0.004439 17 H 0.061144 -0.000234 -0.000498 0.000035 -0.000153 0.000987 18 C -0.065578 0.001436 -0.001684 -0.000053 -0.001434 -0.001677 19 O -0.040564 -0.000065 -0.000085 0.000052 0.000048 -0.000053 20 O 0.020186 -0.000041 -0.000001 -0.000004 0.000001 0.000006 21 H -0.001802 0.000005 0.000000 0.000000 -0.000000 -0.000002 22 H -0.065287 0.005623 0.000379 -0.000020 -0.000015 -0.000050 23 H 0.044651 0.000252 -0.000060 -0.000015 -0.000009 0.000020 13 14 15 16 17 18 1 C -0.000016 -0.000092 0.000162 0.004351 -0.017709 -0.053602 2 C -0.000978 0.006091 -0.004089 0.035026 -0.006953 0.169534 3 C 0.003681 -0.012558 0.026573 -0.015920 0.355216 0.054681 4 C 0.001184 0.038422 -0.032534 0.465599 -0.043503 -0.017938 5 C 0.009426 -0.036830 -0.003563 -0.119377 0.013653 -0.001402 6 C -0.011230 0.001786 0.018564 0.002505 -0.020220 -0.000883 7 C 0.001874 -0.005331 -0.000749 -0.009305 0.061144 -0.065578 8 H -0.000000 -0.000001 -0.000001 0.000065 -0.000234 0.001436 9 Br -0.000540 -0.000034 0.000690 -0.000913 -0.000498 -0.001684 10 H 0.000004 0.000129 -0.000005 -0.000244 0.000035 -0.000053 11 O -0.035330 -0.023817 -0.024334 -0.004400 -0.000153 -0.001434 12 C 0.410107 0.408573 0.395572 -0.004439 0.000987 -0.001677 13 H 0.470813 -0.018475 -0.018734 0.000222 -0.000001 0.000001 14 H -0.018475 0.495755 -0.031589 -0.001693 0.000076 0.000073 15 H -0.018734 -0.031589 0.491004 0.000236 -0.000014 -0.000029 16 H 0.000222 -0.001693 0.000236 0.514726 -0.005551 0.000459 17 H -0.000001 0.000076 -0.000014 -0.005551 0.501435 0.010396 18 C 0.000001 0.000073 -0.000029 0.000459 0.010396 4.861526 19 O 0.000000 0.000008 -0.000004 -0.000018 -0.010706 0.362191 20 O 0.000000 -0.000000 0.000000 -0.000003 -0.000575 0.329426 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000009 -0.012991 22 H 0.000000 0.000000 0.000000 0.000014 0.000034 -0.003030 23 H 0.000000 -0.000000 0.000000 -0.000009 0.000619 -0.048406 19 20 21 22 23 1 C -0.006959 -0.052466 -0.006249 0.479165 0.380118 2 C -0.022055 0.047499 -0.008511 -0.135284 0.067291 3 C 0.105456 -0.049679 0.011341 0.059787 -0.096721 4 C -0.032240 -0.013556 0.000597 0.001692 -0.004576 5 C -0.022091 0.001001 -0.000216 -0.003603 -0.001417 6 C 0.028560 -0.002751 0.000424 0.013964 0.001854 7 C -0.040564 0.020186 -0.001802 -0.065287 0.044651 8 H -0.000065 -0.000041 0.000005 0.005623 0.000252 9 Br -0.000085 -0.000001 0.000000 0.000379 -0.000060 10 H 0.000052 -0.000004 0.000000 -0.000020 -0.000015 11 O 0.000048 0.000001 -0.000000 -0.000015 -0.000009 12 C -0.000053 0.000006 -0.000002 -0.000050 0.000020 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000008 -0.000000 0.000000 0.000000 -0.000000 15 H -0.000004 0.000000 -0.000000 0.000000 0.000000 16 H -0.000018 -0.000003 0.000000 0.000014 -0.000009 17 H -0.010706 -0.000575 -0.000009 0.000034 0.000619 18 C 0.362191 0.329426 -0.012991 -0.003030 -0.048406 19 O 8.138935 -0.079253 0.025656 0.001999 -0.006444 20 O -0.079253 7.889062 0.273413 -0.000905 -0.001803 21 H 0.025656 0.273413 0.398470 0.000169 -0.000332 22 H 0.001999 -0.000905 0.000169 0.504333 -0.021811 23 H -0.006444 -0.001803 -0.000332 -0.021811 0.488801 Mulliken charges: 1 1 C -0.321754 2 C 0.755542 3 C -0.487899 4 C 0.147921 5 C 0.217252 6 C -0.100673 7 C -0.390078 8 H 0.154910 9 Br 0.111439 10 H 0.199071 11 O -0.278036 12 C -0.157179 13 H 0.187995 14 H 0.179508 15 H 0.182845 16 H 0.138667 17 H 0.162531 18 C 0.418985 19 O -0.442369 20 O -0.359558 21 H 0.320038 22 H 0.162846 23 H 0.197997 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039088 2 C 0.755542 3 C -0.325369 4 C 0.286588 5 C 0.217252 6 C 0.098399 7 C -0.235168 9 Br 0.111439 11 O -0.278036 12 C 0.393168 18 C 0.418985 19 O -0.442369 20 O -0.039520 APT charges: 1 1 C -0.010100 2 C -0.114253 3 C 0.611755 4 C -0.499313 5 C 0.906874 6 C 0.006802 7 C 0.062718 8 H 0.083782 9 Br -0.051368 10 H 0.092719 11 O -0.914363 12 C 0.505979 13 H 0.062425 14 H 0.021303 15 H 0.016823 16 H 0.090038 17 H 0.094710 18 C 1.182630 19 O -0.780798 20 O -0.780400 21 H 0.338965 22 H 0.039766 23 H 0.033306 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.062972 2 C -0.114253 3 C 0.706465 4 C -0.409275 5 C 0.906874 6 C 0.099521 7 C 0.146500 9 Br -0.051368 11 O -0.914363 12 C 0.606530 18 C 1.182630 19 O -0.780798 20 O -0.441434 Electronic spatial extent (au): = 4014.3501 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1688 Y= 3.3357 Z= -0.3203 Tot= 3.3553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7434 YY= -65.9817 ZZ= -79.8439 XY= -14.4554 XZ= -1.6707 YZ= -4.5534 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.7796 YY= -0.4587 ZZ= -14.3209 XY= -14.4554 XZ= -1.6707 YZ= -4.5534 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 44.3541 YYY= 10.2420 ZZZ= -0.1266 XYY= -72.3841 XXY= 16.1566 XXZ= 1.5599 XZZ= -14.2639 YZZ= -10.6994 YYZ= -7.0012 XYZ= -4.8122 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2303.0157 YYYY= -921.6617 ZZZZ= -198.9308 XXXY= 59.2278 XXXZ= 99.8823 YYYX= -56.1194 YYYZ= -1.1837 ZZZX= 0.2702 ZZZY= 2.4029 XXYY= -646.3052 XXZZ= -556.8977 YYZZ= -205.5439 XXYZ= 10.4274 YYXZ= 4.0370 ZZXY= 26.6775 N-N= 1.080430281349D+03 E-N=-9.637076388759D+03 KE= 3.143671223320D+03 Exact polarizability: 186.715 -8.600 143.505 -5.751 -4.667 92.162 Approx polarizability: 266.779 -3.165 233.546 -16.500 -9.017 160.668 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 --- -3.9502 -2.8670 -0.0039 -0.0009 0.0056 1.3305 Low frequencies --- 46.9877 50.3059 57.9137 Diagonal vibrational polarizability: 98.1651363 29.0942977 47.5902400 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 -- 46.9875 50.3049 57.9129 Red. masses -- 5.8097 8.0441 5.5221 Frc consts -- 0.0076 0.0120 0.0109 IR Inten -- 1.0782 3.8323 2.9340 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.15 0.05 0.07 -0.21 0.04 -0.07 0.13 2 6 0.02 -0.03 -0.17 0.05 0.04 -0.16 0.01 -0.12 0.04 3 6 -0.01 -0.04 -0.16 0.06 0.10 -0.04 0.01 -0.17 -0.06 4 6 -0.00 -0.03 -0.10 0.05 0.08 -0.02 0.03 -0.13 -0.09 5 6 0.05 -0.03 -0.03 0.03 0.01 -0.09 0.05 -0.05 -0.01 6 6 0.06 -0.04 -0.06 0.06 0.00 -0.11 -0.00 -0.05 0.01 7 6 0.05 -0.05 -0.15 0.05 -0.01 -0.20 -0.01 -0.08 0.04 8 1 0.07 -0.05 -0.16 0.04 -0.04 -0.27 -0.03 -0.06 0.09 9 35 -0.04 -0.00 0.03 -0.06 -0.02 0.10 -0.05 0.02 -0.02 10 1 0.14 -0.04 -0.04 0.18 0.04 -0.07 -0.03 -0.03 -0.00 11 8 0.09 -0.00 0.07 0.00 -0.03 -0.12 0.11 0.04 0.04 12 6 0.10 0.03 0.15 -0.01 -0.02 -0.08 0.19 0.06 0.05 13 1 0.15 0.06 0.25 -0.05 -0.08 -0.14 0.25 0.17 0.14 14 1 0.16 -0.01 0.10 -0.06 -0.01 0.00 0.29 -0.00 -0.03 15 1 -0.01 0.07 0.16 0.06 0.02 -0.09 0.08 0.05 0.06 16 1 -0.03 -0.03 -0.09 0.06 0.12 0.05 0.04 -0.16 -0.15 17 1 -0.05 -0.04 -0.21 0.09 0.17 0.03 0.00 -0.24 -0.12 18 6 -0.04 0.04 0.03 0.01 -0.01 0.08 -0.04 0.07 0.03 19 8 -0.08 0.06 -0.11 -0.05 -0.09 0.46 -0.20 0.04 0.12 20 8 -0.07 0.04 0.37 0.04 0.01 -0.13 0.06 0.25 -0.16 21 1 -0.12 0.06 0.46 0.01 -0.04 0.08 -0.01 0.34 -0.20 22 1 0.04 -0.04 -0.25 0.01 -0.05 -0.39 0.10 0.02 0.27 23 1 0.13 0.16 -0.17 0.12 0.28 -0.25 0.08 -0.21 0.17 4 5 6 A A A Frequencies -- 82.7025 100.0734 135.3509 Red. masses -- 7.3957 4.6754 3.3128 Frc consts -- 0.0298 0.0276 0.0358 IR Inten -- 3.5788 2.9454 10.3470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.03 -0.12 0.05 -0.03 -0.05 0.04 0.07 0.08 2 6 -0.09 -0.00 -0.07 0.03 -0.07 -0.02 0.03 0.06 0.03 3 6 -0.14 -0.07 -0.17 0.01 -0.06 -0.01 -0.05 -0.01 -0.08 4 6 -0.13 -0.06 -0.15 0.02 -0.06 0.03 -0.11 -0.09 -0.18 5 6 -0.04 0.05 0.02 0.06 -0.05 0.09 -0.04 -0.04 -0.06 6 6 0.00 0.10 0.11 0.08 -0.05 0.07 0.00 -0.01 -0.02 7 6 0.00 0.10 0.12 0.06 -0.07 0.01 0.02 0.04 0.01 8 1 0.05 0.16 0.22 0.08 -0.07 0.01 0.05 0.05 0.03 9 35 0.17 0.01 -0.02 -0.02 0.13 -0.01 -0.04 0.01 -0.01 10 1 -0.07 0.09 0.08 0.10 -0.09 0.08 -0.00 0.00 -0.02 11 8 0.02 0.10 0.12 0.04 -0.09 0.10 0.01 -0.01 0.06 12 6 -0.05 0.03 0.01 -0.18 -0.26 -0.16 -0.07 -0.03 0.08 13 1 0.03 0.11 0.15 -0.21 -0.33 -0.20 0.13 0.11 0.44 14 1 0.01 0.07 -0.22 -0.31 -0.07 -0.31 0.12 -0.06 -0.30 15 1 -0.24 -0.11 0.03 -0.17 -0.50 -0.15 -0.50 -0.14 0.12 16 1 -0.17 -0.11 -0.24 -0.01 -0.06 0.03 -0.18 -0.15 -0.28 17 1 -0.19 -0.14 -0.28 -0.02 -0.06 -0.04 -0.05 0.00 -0.08 18 6 -0.13 -0.08 0.03 0.01 -0.00 -0.01 0.10 0.02 0.05 19 8 -0.16 -0.11 0.19 -0.04 -0.01 -0.00 0.20 0.03 0.07 20 8 -0.12 -0.08 -0.02 0.02 0.04 0.03 0.07 -0.07 -0.02 21 1 -0.14 -0.11 0.09 -0.01 0.06 0.05 0.13 -0.12 -0.04 22 1 -0.14 -0.09 -0.22 0.07 -0.05 -0.09 0.02 0.09 0.10 23 1 -0.09 0.09 -0.14 0.05 0.02 -0.07 0.05 0.03 0.09 7 8 9 A A A Frequencies -- 177.0911 204.4978 224.0404 Red. masses -- 1.2630 4.1419 3.5660 Frc consts -- 0.0233 0.1021 0.1055 IR Inten -- 1.5700 4.1323 0.8828 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.00 0.09 -0.06 -0.00 0.09 -0.13 2 6 0.00 0.00 -0.00 -0.02 0.03 0.01 -0.01 -0.00 0.06 3 6 -0.03 -0.03 -0.06 -0.05 0.01 0.00 -0.06 -0.02 0.05 4 6 -0.04 -0.04 -0.07 -0.06 -0.02 0.02 -0.08 -0.09 0.04 5 6 -0.01 -0.02 -0.02 0.00 0.01 0.11 -0.06 -0.11 0.03 6 6 0.01 0.00 0.00 -0.03 -0.03 0.04 0.00 -0.07 0.10 7 6 0.01 0.01 0.02 -0.01 -0.01 0.00 0.04 -0.02 0.11 8 1 0.03 0.03 0.05 0.02 -0.01 -0.02 0.08 -0.02 0.11 9 35 -0.00 0.02 0.00 -0.04 -0.06 -0.02 0.00 0.05 -0.00 10 1 -0.00 0.01 0.00 -0.04 -0.11 0.03 -0.02 -0.07 0.10 11 8 -0.01 -0.02 -0.00 0.12 0.17 0.22 -0.12 -0.12 -0.13 12 6 -0.01 -0.00 0.06 0.13 0.01 -0.21 0.22 0.01 -0.05 13 1 -0.26 -0.26 -0.35 -0.02 0.03 -0.54 0.28 0.24 -0.03 14 1 -0.28 0.06 0.56 -0.03 0.16 -0.17 0.42 -0.22 -0.00 15 1 0.50 0.21 0.01 0.46 -0.27 -0.22 0.19 0.10 -0.05 16 1 -0.05 -0.05 -0.08 -0.07 -0.01 0.05 -0.14 -0.13 -0.03 17 1 -0.04 -0.04 -0.08 -0.06 0.04 0.01 -0.09 -0.02 0.03 18 6 0.02 0.00 0.01 0.02 0.05 -0.00 0.00 0.04 -0.03 19 8 0.03 0.00 0.02 0.09 0.06 0.03 0.04 0.04 0.02 20 8 0.01 -0.01 -0.00 -0.02 -0.02 -0.01 -0.03 -0.01 0.00 21 1 0.02 -0.02 -0.01 0.02 -0.07 0.01 -0.01 -0.06 0.05 22 1 0.00 0.02 0.04 0.03 0.04 -0.15 0.08 -0.04 -0.36 23 1 0.02 -0.01 0.03 -0.02 0.20 -0.09 -0.08 0.34 -0.21 10 11 12 A A A Frequencies -- 300.3241 320.0166 330.7975 Red. masses -- 3.3142 6.7865 3.7847 Frc consts -- 0.1761 0.4095 0.2440 IR Inten -- 3.1723 1.3241 0.3241 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 -0.16 0.12 -0.10 -0.02 -0.00 -0.03 -0.06 2 6 0.05 -0.04 0.09 0.01 -0.11 -0.13 0.05 0.07 0.13 3 6 0.02 -0.09 0.00 -0.15 -0.09 -0.03 0.08 0.14 0.23 4 6 0.08 0.01 0.02 -0.14 -0.05 0.13 -0.11 -0.11 -0.19 5 6 0.03 0.06 -0.00 -0.18 0.04 0.12 -0.07 -0.05 -0.10 6 6 -0.00 0.05 0.04 -0.07 -0.00 0.01 -0.01 -0.00 -0.02 7 6 0.06 0.07 0.21 -0.08 -0.08 -0.18 -0.02 -0.02 -0.04 8 1 0.06 0.14 0.35 -0.17 -0.13 -0.24 -0.10 -0.13 -0.20 9 35 -0.05 -0.04 -0.03 0.04 0.02 0.01 0.01 0.01 0.01 10 1 -0.14 0.07 -0.00 0.08 -0.13 0.06 0.00 0.04 -0.01 11 8 0.01 0.07 -0.05 -0.21 0.11 0.02 0.03 0.04 0.07 12 6 -0.12 0.07 0.04 -0.05 0.16 -0.07 0.00 0.01 0.00 13 1 -0.12 -0.06 0.11 -0.04 0.30 -0.11 -0.04 -0.03 -0.07 14 1 -0.18 0.12 0.04 0.03 0.09 -0.07 -0.05 0.04 0.04 15 1 -0.18 0.12 0.04 -0.02 0.11 -0.07 0.08 -0.01 -0.00 16 1 0.12 -0.00 -0.02 -0.09 -0.04 0.13 -0.15 -0.16 -0.28 17 1 -0.00 -0.18 -0.09 -0.26 -0.03 -0.12 0.23 0.32 0.52 18 6 0.06 -0.03 -0.04 0.16 -0.08 0.01 0.01 -0.08 -0.03 19 8 -0.01 -0.05 -0.00 0.05 -0.10 -0.01 -0.11 -0.10 -0.05 20 8 0.10 0.05 0.03 0.27 0.11 0.07 0.07 0.05 0.03 21 1 0.02 0.11 0.11 0.11 0.27 0.08 -0.03 0.15 0.06 22 1 0.14 -0.17 -0.46 0.05 -0.08 0.03 -0.02 -0.12 -0.20 23 1 -0.07 0.33 -0.27 0.20 -0.17 0.01 -0.14 0.12 -0.12 13 14 15 A A A Frequencies -- 337.2470 466.1411 491.7820 Red. masses -- 4.3877 3.5445 2.5468 Frc consts -- 0.2940 0.4538 0.3629 IR Inten -- 4.7588 7.5934 9.7046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 0.06 0.08 -0.04 -0.00 0.00 0.07 0.06 2 6 0.06 0.18 -0.05 0.10 -0.03 -0.11 0.09 0.14 0.17 3 6 -0.03 0.15 -0.12 0.08 0.04 0.06 -0.01 -0.01 -0.06 4 6 -0.06 0.08 0.04 -0.03 -0.15 0.01 0.01 -0.01 0.02 5 6 -0.00 -0.02 0.06 -0.04 -0.05 0.07 0.06 0.03 0.11 6 6 0.06 0.01 0.04 0.11 -0.05 0.14 0.04 -0.06 0.01 7 6 0.15 0.21 0.07 0.16 0.01 -0.00 0.02 -0.06 -0.10 8 1 0.31 0.30 0.17 0.26 0.04 0.03 -0.04 -0.22 -0.39 9 35 -0.04 -0.02 -0.02 -0.02 -0.01 -0.01 0.00 -0.00 0.00 10 1 0.02 -0.06 0.02 0.14 -0.18 0.14 0.12 -0.16 0.03 11 8 -0.04 -0.08 0.04 -0.03 0.09 -0.06 0.00 0.02 -0.06 12 6 0.12 -0.07 -0.02 -0.10 0.16 -0.02 -0.04 0.06 -0.01 13 1 0.12 0.07 -0.08 -0.10 0.05 0.04 -0.04 -0.01 0.02 14 1 0.19 -0.14 -0.03 -0.13 0.17 0.01 -0.06 0.07 0.01 15 1 0.16 -0.11 -0.03 -0.14 0.22 -0.02 -0.07 0.10 -0.01 16 1 -0.17 0.07 0.06 -0.10 -0.16 0.00 -0.16 -0.17 -0.22 17 1 -0.14 0.17 -0.23 0.08 0.24 0.19 -0.21 -0.24 -0.44 18 6 0.03 -0.12 -0.01 -0.03 0.06 -0.07 -0.01 -0.03 0.07 19 8 -0.12 -0.14 -0.03 -0.04 0.05 0.03 -0.08 -0.02 -0.04 20 8 0.11 0.03 0.03 -0.11 -0.06 -0.02 -0.01 -0.05 -0.02 21 1 0.00 0.13 0.05 -0.02 -0.22 0.15 0.08 -0.06 -0.23 22 1 -0.21 0.04 0.26 0.10 0.16 0.32 -0.03 -0.07 -0.17 23 1 0.00 -0.31 0.12 0.16 -0.37 0.10 -0.06 0.31 -0.02 16 17 18 A A A Frequencies -- 533.8463 542.1155 568.8823 Red. masses -- 1.7972 5.2298 4.5578 Frc consts -- 0.3018 0.9056 0.8691 IR Inten -- 13.2900 53.8155 39.0569 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.04 -0.18 -0.01 -0.02 0.09 -0.06 -0.02 2 6 -0.02 -0.05 -0.10 -0.18 0.03 -0.09 0.07 -0.06 -0.01 3 6 0.02 0.03 0.00 0.03 0.11 -0.03 0.08 -0.04 0.07 4 6 -0.01 -0.02 0.00 0.01 -0.02 -0.06 0.02 0.00 -0.10 5 6 -0.02 -0.03 -0.02 0.15 -0.01 0.12 0.03 0.20 0.09 6 6 0.02 -0.01 0.03 0.01 0.02 0.34 0.12 0.31 0.14 7 6 0.03 0.02 0.01 -0.12 -0.05 -0.04 -0.07 0.05 -0.08 8 1 0.11 0.10 0.14 -0.03 -0.14 -0.24 -0.30 -0.07 -0.22 9 35 -0.00 0.00 -0.00 -0.01 -0.02 -0.02 -0.02 -0.03 -0.02 10 1 0.01 -0.01 0.03 -0.01 -0.04 0.32 0.09 0.20 0.13 11 8 0.00 0.01 0.00 0.12 -0.01 -0.15 -0.16 -0.08 0.06 12 6 -0.01 0.02 -0.00 -0.02 -0.00 0.01 0.06 -0.10 0.03 13 1 -0.01 0.01 0.01 -0.00 -0.19 0.13 0.05 0.14 -0.10 14 1 -0.01 0.02 -0.00 -0.08 0.04 0.06 0.18 -0.23 0.05 15 1 -0.02 0.02 -0.00 -0.11 0.15 0.01 0.16 -0.12 0.02 16 1 0.02 0.04 0.12 -0.23 -0.10 -0.15 0.05 -0.17 -0.44 17 1 0.08 0.15 0.16 0.10 0.08 0.02 0.05 -0.10 -0.02 18 6 -0.04 -0.04 0.20 -0.02 -0.06 -0.00 -0.00 0.04 0.03 19 8 -0.01 0.01 -0.06 0.15 -0.04 0.02 -0.02 0.04 -0.00 20 8 0.00 -0.01 -0.01 0.07 0.13 0.03 -0.04 -0.03 -0.01 21 1 0.14 0.10 -0.70 -0.15 0.36 0.04 0.07 -0.11 -0.14 22 1 -0.08 -0.19 -0.27 -0.28 0.01 0.03 0.16 -0.06 -0.04 23 1 0.23 0.36 -0.02 -0.15 -0.09 0.00 0.17 0.02 -0.02 19 20 21 A A A Frequencies -- 620.7880 653.2221 672.1106 Red. masses -- 6.7036 3.2369 1.6735 Frc consts -- 1.5221 0.8138 0.4454 IR Inten -- 9.1376 53.4578 78.3209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.03 -0.09 -0.12 -0.05 -0.03 -0.03 0.06 2 6 -0.08 -0.10 0.02 0.08 0.03 0.06 0.01 -0.01 -0.01 3 6 -0.29 0.02 0.13 0.04 -0.03 0.01 0.01 -0.00 -0.00 4 6 -0.15 0.30 -0.12 0.02 -0.02 0.01 0.00 -0.00 -0.00 5 6 0.07 0.13 -0.04 -0.03 0.03 0.01 -0.01 0.01 0.00 6 6 0.31 0.00 -0.03 0.07 -0.02 -0.11 0.05 -0.00 -0.03 7 6 0.17 -0.31 0.11 0.09 0.01 0.00 0.04 -0.00 -0.00 8 1 0.18 -0.27 0.20 0.06 -0.02 -0.06 0.05 0.01 0.02 9 35 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.23 0.06 -0.06 0.09 -0.08 -0.11 0.06 -0.03 -0.02 11 8 0.02 -0.00 -0.03 -0.07 -0.00 0.05 -0.03 -0.00 0.02 12 6 0.00 0.05 -0.03 -0.01 0.04 -0.01 -0.01 0.02 -0.01 13 1 0.01 0.03 -0.01 -0.02 0.11 -0.06 -0.01 0.05 -0.02 14 1 0.01 0.03 -0.01 0.02 -0.00 -0.01 0.01 -0.00 -0.00 15 1 -0.01 0.07 -0.03 0.03 -0.02 -0.01 0.01 0.00 -0.01 16 1 -0.05 0.29 -0.17 0.02 -0.09 -0.13 0.02 -0.01 -0.02 17 1 -0.15 -0.04 0.25 -0.04 -0.09 -0.13 0.02 0.01 0.00 18 6 0.01 -0.01 0.00 -0.12 -0.06 -0.05 -0.06 -0.05 0.12 19 8 -0.02 -0.02 -0.00 0.19 -0.03 0.06 0.06 0.00 -0.06 20 8 0.03 -0.01 0.02 -0.13 0.13 0.06 -0.02 0.05 -0.10 21 1 0.04 0.03 -0.12 -0.25 0.50 -0.59 -0.26 -0.05 0.86 22 1 -0.04 0.09 0.14 -0.09 -0.08 0.02 -0.10 -0.16 -0.16 23 1 0.03 -0.13 0.07 -0.17 -0.17 -0.05 0.06 0.23 0.00 22 23 24 A A A Frequencies -- 751.5576 774.6215 809.3976 Red. masses -- 3.5086 3.9124 3.8937 Frc consts -- 1.1677 1.3832 1.5029 IR Inten -- 1.5179 12.6493 8.5678 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.02 0.15 -0.19 -0.05 0.10 -0.17 -0.06 2 6 -0.05 -0.06 -0.08 0.10 -0.02 0.02 0.00 -0.02 0.02 3 6 0.04 0.06 0.07 -0.17 0.03 0.10 0.10 0.15 -0.10 4 6 -0.04 -0.01 -0.10 -0.15 0.04 0.10 0.06 0.21 -0.07 5 6 0.15 0.16 0.26 0.01 -0.05 -0.01 -0.05 -0.03 -0.10 6 6 -0.14 -0.13 -0.19 -0.06 0.07 -0.02 -0.15 -0.15 0.14 7 6 -0.01 0.03 0.05 -0.01 0.11 -0.01 0.02 -0.09 0.11 8 1 0.10 0.19 0.33 -0.25 -0.04 -0.22 -0.01 -0.34 -0.33 9 35 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 -0.19 -0.35 -0.21 -0.08 0.12 -0.03 -0.30 0.01 0.09 11 8 -0.02 -0.03 -0.05 0.17 0.06 -0.12 -0.06 -0.02 0.08 12 6 0.00 -0.01 0.00 0.05 -0.11 0.03 -0.02 0.05 -0.02 13 1 0.00 -0.00 -0.00 0.05 -0.32 0.13 -0.03 0.15 -0.09 14 1 0.03 -0.05 0.03 -0.09 0.05 0.02 0.04 -0.01 -0.02 15 1 0.01 0.03 -0.00 -0.08 0.02 0.03 0.05 -0.04 -0.01 16 1 -0.25 -0.25 -0.51 -0.35 -0.08 -0.06 -0.14 0.07 -0.30 17 1 0.05 0.06 0.09 -0.40 0.03 -0.16 0.04 -0.09 -0.35 18 6 0.01 0.01 0.01 -0.04 0.00 0.06 -0.00 0.03 0.05 19 8 -0.01 0.02 -0.00 0.05 0.03 -0.00 0.01 0.06 0.00 20 8 0.01 -0.01 -0.00 -0.07 0.03 -0.03 -0.02 -0.01 -0.01 21 1 0.04 -0.05 0.01 -0.06 -0.02 0.04 0.07 -0.11 0.00 22 1 0.03 -0.02 -0.01 0.16 -0.17 -0.02 0.16 -0.15 -0.02 23 1 0.09 -0.04 -0.00 0.29 -0.12 -0.04 0.21 -0.13 -0.05 25 26 27 A A A Frequencies -- 851.7306 880.3644 905.9781 Red. masses -- 1.8735 2.9086 1.6476 Frc consts -- 0.8008 1.3282 0.7968 IR Inten -- 12.9870 17.3897 4.2872 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 0.03 0.16 0.23 0.07 0.01 -0.10 0.07 2 6 0.05 0.03 0.07 0.00 -0.03 -0.04 0.01 -0.01 0.05 3 6 -0.03 -0.01 -0.09 0.01 0.01 0.02 0.00 0.04 -0.04 4 6 -0.06 0.00 -0.12 0.04 0.06 0.04 -0.00 0.05 0.03 5 6 0.04 0.06 0.08 -0.03 -0.00 -0.05 -0.01 -0.04 -0.02 6 6 -0.06 -0.03 0.04 -0.07 -0.01 0.05 0.03 0.00 0.02 7 6 -0.02 -0.02 -0.02 -0.02 -0.04 -0.02 -0.08 -0.04 -0.11 8 1 0.01 0.01 0.03 0.08 0.09 0.21 0.18 0.39 0.62 9 35 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.04 -0.08 0.05 -0.03 0.07 0.07 0.24 0.01 0.09 11 8 -0.01 -0.01 -0.03 0.00 0.02 0.01 0.01 -0.01 0.01 12 6 0.01 -0.02 0.00 0.01 -0.03 0.01 -0.00 0.02 -0.01 13 1 0.02 0.01 0.03 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 14 1 0.01 -0.03 0.01 0.01 -0.02 0.00 -0.01 0.02 0.00 15 1 -0.00 0.00 0.00 0.02 -0.03 0.01 -0.01 0.02 -0.01 16 1 0.30 0.45 0.63 -0.15 -0.20 -0.40 -0.21 -0.08 -0.17 17 1 0.15 0.21 0.26 -0.03 -0.06 -0.07 0.00 0.08 -0.02 18 6 -0.02 -0.02 -0.03 -0.05 -0.11 -0.06 0.02 0.03 -0.07 19 8 0.02 -0.03 0.00 0.03 -0.15 -0.02 -0.00 0.02 0.03 20 8 -0.06 0.02 -0.00 -0.09 0.04 -0.01 -0.01 -0.00 0.01 21 1 -0.10 0.07 -0.01 -0.34 0.29 -0.00 0.05 -0.05 -0.01 22 1 0.22 -0.06 -0.06 0.32 0.26 0.10 0.15 -0.26 -0.22 23 1 0.05 0.09 -0.01 0.34 0.16 0.11 -0.20 0.20 -0.04 28 29 30 A A A Frequencies -- 951.7677 972.2131 995.8265 Red. masses -- 3.3772 3.2710 2.9864 Frc consts -- 1.8025 1.8216 1.7449 IR Inten -- 51.9949 28.6429 11.1852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.09 -0.05 -0.03 0.19 -0.02 -0.02 0.12 2 6 0.06 0.07 0.02 -0.03 -0.07 -0.08 0.01 -0.02 -0.08 3 6 -0.01 -0.09 0.05 0.07 0.07 -0.07 -0.11 -0.14 0.11 4 6 0.04 0.04 -0.02 -0.02 -0.03 0.03 0.04 0.10 -0.05 5 6 -0.09 0.10 -0.05 -0.08 0.04 0.01 0.01 0.01 -0.04 6 6 -0.09 -0.10 0.10 0.04 0.02 -0.04 -0.04 -0.13 0.08 7 6 0.06 -0.05 -0.10 0.09 -0.04 0.09 0.04 0.21 -0.05 8 1 0.47 0.22 0.28 -0.09 -0.31 -0.37 0.10 -0.00 -0.50 9 35 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 0.16 -0.14 0.18 -0.13 -0.09 -0.10 0.16 -0.23 0.15 11 8 -0.04 0.18 -0.07 -0.04 0.16 -0.06 0.03 -0.06 0.02 12 6 0.05 -0.21 0.09 0.05 -0.17 0.07 -0.02 0.06 -0.02 13 1 0.04 -0.06 0.00 0.04 -0.08 0.01 -0.02 0.03 -0.01 14 1 0.03 -0.15 0.03 -0.01 -0.08 0.02 0.02 0.01 -0.00 15 1 0.06 -0.12 0.08 0.02 -0.07 0.06 0.01 0.01 -0.02 16 1 0.30 -0.00 -0.20 -0.13 -0.05 0.03 0.32 0.02 -0.29 17 1 0.03 -0.12 0.08 0.01 0.16 -0.08 0.00 -0.13 0.26 18 6 -0.00 0.00 0.08 0.03 0.03 -0.15 0.02 0.02 -0.10 19 8 -0.00 0.03 -0.01 -0.01 -0.01 0.04 -0.00 -0.00 0.02 20 8 0.02 -0.00 -0.01 -0.00 -0.00 0.03 -0.01 -0.00 0.02 21 1 0.07 -0.05 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 22 1 -0.28 0.08 0.11 0.14 -0.28 -0.29 -0.00 -0.20 -0.19 23 1 -0.08 -0.24 -0.03 -0.19 0.47 0.03 -0.10 0.31 0.02 31 32 33 A A A Frequencies -- 1017.0670 1086.1163 1092.3349 Red. masses -- 1.4652 1.8767 1.1669 Frc consts -- 0.8930 1.3044 0.8203 IR Inten -- 3.6905 13.1371 1.6929 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 -0.03 -0.02 0.04 0.00 0.01 -0.01 2 6 0.02 0.03 0.04 0.05 0.03 -0.04 -0.02 -0.03 0.01 3 6 -0.06 -0.07 -0.14 -0.03 -0.01 0.02 0.02 0.01 -0.02 4 6 0.04 0.03 0.08 -0.01 -0.05 0.03 -0.01 0.00 -0.00 5 6 0.00 -0.00 0.01 0.05 0.04 0.01 0.00 0.01 0.03 6 6 0.00 0.02 -0.01 -0.16 0.07 0.00 -0.03 -0.06 -0.04 7 6 0.01 -0.01 0.02 0.11 -0.10 -0.02 -0.01 0.03 0.05 8 1 -0.07 -0.10 -0.12 0.40 -0.07 -0.04 -0.15 -0.06 -0.07 9 35 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 10 1 -0.09 -0.01 -0.04 -0.17 0.77 0.03 0.81 0.45 0.28 11 8 -0.00 0.00 -0.00 0.02 -0.06 0.01 -0.01 0.02 -0.01 12 6 -0.00 -0.00 -0.00 -0.01 0.04 -0.01 0.00 -0.01 0.01 13 1 -0.00 -0.01 -0.00 -0.01 0.02 -0.01 -0.01 0.00 -0.02 14 1 0.01 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.02 -0.02 15 1 -0.00 0.02 -0.00 0.01 -0.01 -0.01 0.01 -0.04 0.01 16 1 -0.20 -0.22 -0.33 0.06 -0.07 -0.02 -0.08 0.00 0.02 17 1 0.34 0.42 0.65 -0.15 0.16 0.00 0.07 0.01 0.03 18 6 -0.00 -0.00 0.02 0.02 0.01 -0.03 -0.01 -0.00 0.01 19 8 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 20 8 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 21 1 0.01 -0.01 -0.00 0.03 -0.03 -0.00 -0.01 0.01 0.00 22 1 -0.01 0.02 0.03 -0.21 -0.11 -0.08 0.07 0.04 0.03 23 1 -0.03 -0.06 -0.02 -0.04 0.09 0.01 -0.00 -0.03 -0.00 34 35 36 A A A Frequencies -- 1160.3538 1169.4655 1189.9200 Red. masses -- 1.2643 2.3450 1.8579 Frc consts -- 1.0029 1.8896 1.5499 IR Inten -- 1.6498 401.7567 13.3943 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.04 0.01 0.00 0.05 -0.06 -0.00 2 6 -0.00 0.00 -0.00 -0.03 0.02 -0.02 -0.13 0.12 0.01 3 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.05 0.02 0.01 4 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 -0.08 0.03 5 6 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.03 0.01 -0.02 6 6 -0.00 -0.00 -0.01 0.02 -0.01 -0.01 0.06 -0.03 -0.02 7 6 0.00 0.00 0.00 -0.02 -0.01 0.03 -0.06 -0.01 0.03 8 1 -0.00 -0.01 -0.01 -0.12 -0.02 0.03 0.14 -0.00 -0.03 9 35 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 0.04 0.03 0.01 0.07 -0.01 0.01 0.05 0.05 -0.02 11 8 0.03 0.03 0.05 -0.01 0.01 0.00 0.03 0.02 -0.03 12 6 -0.06 -0.06 -0.10 -0.00 -0.01 0.00 -0.09 -0.01 0.06 13 1 0.14 0.14 0.23 -0.00 0.03 -0.01 -0.11 0.48 -0.21 14 1 0.19 -0.52 0.37 -0.00 -0.00 -0.01 0.21 -0.25 -0.09 15 1 -0.05 0.65 -0.14 0.00 0.01 0.00 0.29 -0.21 0.04 16 1 0.01 0.00 0.01 -0.07 0.00 0.03 0.30 -0.11 -0.08 17 1 -0.01 -0.00 -0.02 0.09 -0.14 0.02 -0.14 0.13 -0.01 18 6 -0.00 0.00 -0.00 0.20 -0.01 0.01 -0.01 0.01 -0.04 19 8 0.00 0.00 0.00 0.01 -0.09 -0.01 0.00 0.01 0.01 20 8 0.00 -0.00 0.00 -0.16 0.15 0.00 0.00 -0.01 0.00 21 1 -0.00 0.00 0.00 0.51 -0.56 -0.01 -0.01 0.00 0.00 22 1 0.00 -0.00 0.00 -0.50 -0.09 -0.07 0.06 -0.08 -0.04 23 1 0.00 0.00 0.00 0.02 -0.05 0.01 0.46 0.05 0.03 37 38 39 A A A Frequencies -- 1204.5066 1214.4981 1219.7299 Red. masses -- 1.5055 1.2178 1.2600 Frc consts -- 1.2870 1.0584 1.1044 IR Inten -- 4.5697 70.2320 20.0670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 -0.01 0.01 -0.00 0.04 -0.02 -0.01 2 6 0.09 -0.10 -0.01 0.03 -0.03 -0.00 -0.09 0.02 -0.01 3 6 -0.00 0.01 -0.00 -0.04 0.06 -0.02 -0.01 0.01 0.01 4 6 -0.02 0.02 -0.00 0.05 -0.04 -0.00 0.01 -0.03 0.01 5 6 0.04 -0.02 -0.01 -0.04 0.04 -0.00 -0.00 0.01 0.00 6 6 -0.02 0.00 0.02 -0.00 -0.01 0.01 0.03 0.00 -0.01 7 6 0.02 0.02 -0.02 -0.01 -0.02 0.03 -0.00 0.02 -0.01 8 1 -0.18 0.01 0.03 -0.30 -0.03 0.11 0.39 0.00 -0.19 9 35 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 -0.05 -0.05 0.01 0.10 -0.14 0.04 -0.06 0.11 -0.04 11 8 0.05 0.01 -0.03 0.01 -0.03 0.01 -0.01 0.00 0.00 12 6 -0.09 0.00 0.06 0.02 0.01 -0.02 0.02 -0.00 -0.01 13 1 -0.12 0.52 -0.22 0.03 -0.17 0.08 0.02 -0.09 0.04 14 1 0.22 -0.26 -0.09 -0.03 0.04 0.03 -0.03 0.04 0.01 15 1 0.29 -0.19 0.03 -0.05 0.01 -0.01 -0.05 0.03 -0.00 16 1 -0.18 0.03 0.07 0.53 -0.07 -0.22 0.11 -0.04 -0.04 17 1 -0.10 0.14 -0.04 -0.40 0.52 -0.13 -0.03 -0.00 -0.02 18 6 0.01 -0.01 0.05 0.01 -0.00 0.01 0.00 -0.02 0.07 19 8 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.03 -0.02 20 8 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.02 0.03 -0.01 21 1 0.02 -0.02 -0.00 0.04 -0.04 -0.00 0.16 -0.16 -0.00 22 1 0.07 0.08 0.04 -0.05 0.02 0.01 0.63 0.08 0.06 23 1 -0.50 -0.06 -0.05 -0.12 -0.02 -0.01 -0.52 -0.08 -0.08 40 41 42 A A A Frequencies -- 1304.9798 1322.0025 1348.6299 Red. masses -- 1.5683 1.7237 1.8499 Frc consts -- 1.5736 1.7749 1.9824 IR Inten -- 8.6745 3.5901 114.3646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.00 -0.02 -0.05 0.00 -0.00 -0.02 0.02 -0.02 2 6 0.04 -0.04 0.04 0.04 -0.02 0.00 0.03 -0.08 0.05 3 6 0.01 -0.00 -0.01 -0.02 0.01 0.00 0.03 -0.05 0.01 4 6 -0.01 0.01 0.00 0.01 0.04 -0.04 0.01 -0.01 0.00 5 6 -0.02 0.03 -0.02 0.02 -0.12 0.09 0.10 0.07 -0.09 6 6 -0.04 0.03 0.00 0.08 -0.09 0.01 0.07 -0.10 0.02 7 6 0.03 0.00 -0.01 -0.02 0.04 -0.05 -0.11 0.05 0.01 8 1 0.12 0.01 -0.03 -0.30 0.09 0.12 0.38 0.04 -0.18 9 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 1 0.11 -0.20 0.04 -0.42 0.65 -0.14 -0.11 0.15 -0.03 11 8 0.02 -0.02 -0.00 -0.05 0.06 -0.01 -0.06 0.02 0.03 12 6 -0.00 0.01 -0.00 0.00 -0.03 0.01 0.03 -0.03 -0.00 13 1 -0.00 -0.00 0.00 0.00 0.04 -0.02 0.02 0.08 -0.06 14 1 0.02 -0.02 0.01 -0.05 0.04 -0.02 -0.13 0.13 0.01 15 1 0.02 -0.03 -0.00 -0.02 0.07 0.01 -0.13 0.13 0.00 16 1 -0.12 0.02 0.05 0.29 0.03 -0.17 -0.38 0.01 0.17 17 1 -0.05 0.10 -0.01 0.03 -0.04 0.03 -0.39 0.51 -0.10 18 6 -0.09 0.01 -0.03 -0.04 0.00 -0.01 0.04 0.00 0.00 19 8 0.02 -0.05 -0.00 0.01 -0.02 -0.00 -0.01 -0.00 -0.00 20 8 0.03 0.05 0.02 0.01 0.02 0.01 -0.01 -0.01 -0.00 21 1 0.45 -0.41 0.02 0.14 -0.13 0.01 -0.09 0.08 -0.00 22 1 0.39 0.15 0.13 0.12 0.07 0.07 -0.14 0.03 0.02 23 1 0.51 0.18 0.05 0.12 0.08 0.01 0.12 -0.01 0.02 43 44 45 A A A Frequencies -- 1386.9732 1412.0283 1417.5513 Red. masses -- 2.3029 2.1831 2.6296 Frc consts -- 2.6101 2.5646 3.1132 IR Inten -- 70.9841 157.3537 35.1399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.03 -0.14 -0.07 -0.02 -0.02 -0.01 -0.00 2 6 -0.00 -0.15 0.11 0.01 0.07 -0.04 0.03 0.03 -0.03 3 6 0.02 0.05 -0.05 -0.02 -0.01 0.02 0.07 -0.02 -0.02 4 6 -0.02 0.04 -0.02 0.01 -0.01 0.01 -0.11 -0.04 0.07 5 6 -0.12 -0.06 0.11 0.05 0.00 -0.03 -0.10 0.23 -0.06 6 6 0.02 0.05 -0.04 -0.03 0.00 0.01 0.09 -0.16 0.05 7 6 -0.04 0.04 -0.02 0.05 -0.02 -0.01 -0.04 0.01 -0.00 8 1 0.60 0.04 -0.27 -0.30 -0.00 0.16 -0.26 0.03 0.10 9 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 0.00 0.07 -0.04 0.02 -0.07 0.03 -0.26 0.34 -0.05 11 8 0.06 -0.00 -0.03 -0.02 -0.00 0.01 0.07 -0.05 -0.02 12 6 -0.03 0.04 -0.00 0.01 -0.02 0.00 -0.02 0.07 -0.03 13 1 -0.02 -0.17 0.11 0.00 0.11 -0.06 0.01 -0.37 0.21 14 1 0.17 -0.18 0.02 -0.08 0.10 -0.04 0.24 -0.29 0.16 15 1 0.16 -0.19 -0.00 -0.06 0.12 0.00 0.14 -0.38 -0.01 16 1 0.26 0.03 -0.14 -0.02 -0.02 0.02 -0.09 -0.04 0.07 17 1 0.08 -0.00 -0.03 -0.01 -0.03 0.02 0.18 -0.15 0.01 18 6 0.14 0.01 0.02 0.23 0.01 0.05 0.02 -0.00 0.00 19 8 -0.02 0.00 -0.00 -0.03 0.00 -0.01 -0.00 -0.00 -0.00 20 8 -0.04 -0.01 -0.01 -0.07 -0.02 -0.02 -0.00 -0.00 -0.00 21 1 -0.24 0.21 -0.01 -0.36 0.32 -0.01 -0.02 0.02 -0.00 22 1 -0.08 0.03 -0.01 0.54 0.17 0.24 0.08 0.04 0.05 23 1 0.26 -0.06 0.04 0.20 0.26 -0.04 -0.00 0.07 -0.02 46 47 48 A A A Frequencies -- 1460.0749 1469.4263 1492.9037 Red. masses -- 1.1253 1.3702 1.2287 Frc consts -- 1.4134 1.7431 1.6134 IR Inten -- 45.2251 104.3094 6.2819 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.01 -0.01 -0.00 -0.03 0.01 0.01 -0.02 0.02 -0.00 3 6 -0.00 -0.00 0.01 -0.06 0.00 0.03 -0.03 -0.02 0.03 4 6 0.02 0.01 -0.01 0.12 -0.01 -0.05 0.09 0.00 -0.05 5 6 -0.01 -0.02 0.01 0.00 -0.03 0.02 -0.00 -0.02 0.01 6 6 0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 7 6 -0.01 -0.00 0.01 0.04 0.01 -0.02 0.02 0.00 -0.01 8 1 0.07 -0.00 -0.02 -0.10 0.02 0.03 -0.08 0.01 0.03 9 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 0.02 -0.01 -0.00 -0.01 0.02 -0.00 -0.01 0.02 -0.00 11 8 -0.00 0.01 -0.00 -0.03 0.03 -0.00 -0.04 0.02 0.01 12 6 -0.00 0.01 -0.00 0.02 0.05 -0.04 -0.04 0.02 0.01 13 1 -0.00 -0.05 0.03 0.02 -0.06 0.03 -0.00 -0.47 0.28 14 1 0.04 -0.06 0.06 0.04 -0.26 0.58 0.26 -0.09 -0.43 15 1 -0.00 -0.09 0.00 -0.28 -0.56 0.03 0.50 0.12 -0.04 16 1 -0.05 0.01 0.02 -0.28 0.02 0.14 -0.28 0.03 0.13 17 1 -0.03 0.02 -0.01 -0.12 0.07 0.01 -0.14 0.12 -0.00 18 6 -0.02 0.01 -0.01 0.01 -0.00 0.00 0.01 0.00 0.00 19 8 0.00 -0.01 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 0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 22 1 -0.27 0.28 0.58 0.07 -0.06 -0.10 0.05 -0.02 -0.04 23 1 -0.15 0.63 -0.21 0.04 -0.11 0.04 0.01 -0.04 0.01 49 50 51 A A A Frequencies -- 1496.8220 1525.2340 1573.1950 Red. masses -- 1.0451 3.1549 3.4287 Frc consts -- 1.3795 4.3243 4.9997 IR Inten -- 17.9523 374.9010 200.0370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.02 -0.00 -0.01 -0.01 0.01 -0.00 2 6 -0.00 -0.00 0.00 -0.07 -0.11 0.09 0.07 -0.11 0.04 3 6 -0.00 0.00 -0.00 -0.14 0.14 -0.02 -0.16 0.21 -0.05 4 6 0.00 -0.00 0.00 0.18 -0.11 -0.03 -0.02 -0.12 0.09 5 6 -0.00 0.00 -0.00 -0.15 0.14 0.01 0.24 0.01 -0.15 6 6 0.00 0.00 0.00 0.02 -0.05 0.02 -0.02 -0.01 0.02 7 6 0.00 0.00 -0.00 0.09 0.06 -0.08 -0.01 0.03 -0.01 8 1 0.00 0.00 0.00 -0.14 0.08 0.01 0.09 0.02 -0.05 9 35 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 -0.00 -0.00 0.00 -0.14 0.15 -0.02 0.05 -0.15 0.04 11 8 -0.00 -0.01 -0.01 0.06 -0.07 0.00 -0.12 0.06 0.04 12 6 -0.03 -0.03 -0.04 0.02 -0.06 0.02 -0.01 0.03 -0.01 13 1 0.33 0.32 0.55 0.00 0.33 -0.21 0.01 -0.33 0.18 14 1 -0.38 0.27 0.16 -0.20 0.26 -0.20 0.15 -0.15 0.03 15 1 0.43 -0.20 -0.05 -0.11 0.40 0.01 0.13 -0.18 -0.01 16 1 -0.01 -0.01 -0.02 -0.31 -0.07 0.22 0.29 -0.17 -0.05 17 1 0.00 -0.00 0.00 0.16 -0.27 0.07 0.38 -0.48 0.10 18 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 19 8 -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 -0.00 -0.00 -0.00 0.01 -0.00 0.00 22 1 -0.00 0.00 0.00 -0.11 0.02 0.05 -0.07 0.03 0.04 23 1 -0.00 0.00 -0.00 0.03 0.03 -0.01 -0.00 0.03 -0.01 52 53 54 A A A Frequencies -- 1674.0060 1783.9255 3034.5651 Red. masses -- 5.9205 9.9228 1.0697 Frc consts -- 9.7751 18.6054 5.8038 IR Inten -- 82.6488 300.7595 1.0649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 0.02 0.01 -0.05 -0.01 0.01 -0.04 -0.06 2 6 0.35 0.11 -0.22 -0.03 0.01 0.02 0.00 0.00 -0.00 3 6 -0.16 0.08 0.04 0.02 -0.00 -0.01 -0.00 0.00 0.00 4 6 0.18 -0.03 -0.07 -0.02 -0.00 0.01 0.00 -0.00 -0.00 5 6 -0.12 -0.01 0.07 0.01 0.00 -0.01 -0.00 -0.00 0.00 6 6 0.06 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.00 -0.00 7 6 -0.33 -0.10 0.20 0.04 0.00 -0.02 -0.00 0.00 -0.00 8 1 0.47 -0.16 -0.10 -0.05 0.01 0.02 0.00 -0.00 0.00 9 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.11 0.01 -0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.00 11 8 0.03 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 0.06 -0.04 0.00 -0.01 0.00 -0.00 0.00 0.00 14 1 -0.04 0.04 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.20 0.00 0.12 0.03 -0.01 -0.01 0.00 -0.00 0.00 17 1 0.16 -0.36 0.13 0.03 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.01 0.04 0.01 -0.07 0.71 0.12 0.00 -0.00 -0.00 19 8 0.00 -0.03 -0.01 0.05 -0.44 -0.08 -0.00 0.00 0.00 20 8 0.00 -0.00 0.00 0.03 -0.07 -0.01 -0.00 -0.00 -0.00 21 1 -0.01 0.01 -0.00 -0.31 0.30 -0.00 0.00 0.00 0.00 22 1 0.16 -0.02 -0.05 -0.15 -0.12 -0.13 -0.02 0.21 -0.15 23 1 -0.10 0.00 0.01 -0.06 -0.13 0.02 -0.15 0.22 0.93 55 56 57 A A A Frequencies -- 3060.5716 3106.5340 3107.8611 Red. masses -- 1.0299 1.0923 1.0849 Frc consts -- 5.6838 6.2106 6.1739 IR Inten -- 5.2159 1.1675 14.3008 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.06 0.06 0.00 -0.01 0.01 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 0.01 0.03 0.00 -0.08 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 0.03 -0.01 9 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.00 -0.00 -0.01 0.05 0.01 -0.15 -0.32 -0.04 0.93 11 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 0.04 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.34 -0.07 -0.17 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 -0.44 -0.43 -0.19 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 0.06 0.04 0.65 -0.00 0.00 -0.00 0.00 -0.00 0.01 16 1 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 8 -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 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 0.00 0.00 -0.00 -0.08 0.81 -0.49 -0.01 0.13 -0.08 23 1 -0.00 0.00 0.00 0.04 -0.07 -0.22 0.01 -0.01 -0.04 58 59 60 A A A Frequencies -- 3148.7908 3188.5568 3191.6465 Red. masses -- 1.1103 1.1065 1.0927 Frc consts -- 6.4858 6.6278 6.5584 IR Inten -- 1.8032 0.4324 3.2105 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 -0.00 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 0.01 -0.08 0.04 8 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.15 0.87 -0.45 9 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.03 11 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 -0.04 -0.04 -0.07 -0.08 0.00 0.05 -0.00 -0.00 0.00 13 1 -0.01 -0.01 -0.01 0.82 -0.17 -0.39 0.00 -0.00 -0.00 14 1 0.49 0.47 0.19 0.18 0.18 0.09 0.00 0.00 0.00 15 1 0.05 0.04 0.70 -0.03 -0.02 -0.26 -0.00 -0.00 -0.00 16 1 0.00 -0.01 0.01 0.01 -0.05 0.02 -0.00 0.01 -0.01 17 1 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.00 0.01 18 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 8 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 -0.00 -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 0.02 -0.01 23 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 61 62 63 A A A Frequencies -- 3201.3476 3220.9192 3728.3587 Red. masses -- 1.0905 1.0935 1.0646 Frc consts -- 6.5846 6.6838 8.7187 IR Inten -- 0.1550 4.2636 156.0153 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 -0.06 -0.03 0.05 -0.02 -0.01 0.01 -0.00 -0.00 0.00 4 6 -0.00 0.02 -0.01 0.01 -0.07 0.04 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 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 9 35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 10 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 -0.02 0.00 0.01 0.03 -0.00 -0.02 0.00 -0.00 -0.00 14 1 -0.01 -0.01 -0.00 0.02 0.02 0.01 -0.00 -0.00 0.00 15 1 0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 16 1 0.04 -0.24 0.13 -0.13 0.84 -0.43 0.00 0.00 0.00 17 1 0.66 0.39 -0.57 0.19 0.11 -0.16 -0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 8 -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 -0.04 -0.04 -0.02 21 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.71 0.66 0.25 22 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 ------------------- - 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 35 and mass 78.91834 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 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 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 244.98133 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1856.847649 5776.849380 7302.745847 X 0.998427 -0.055912 -0.004283 Y 0.055819 0.998252 -0.019436 Z 0.005362 0.019166 0.999802 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04665 0.01499 0.01186 Rotational constants (GHZ): 0.97194 0.31241 0.24713 Zero-point vibrational energy 465470.5 (Joules/Mol) 111.25012 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.60 72.38 83.32 118.99 143.98 (Kelvin) 194.74 254.79 294.23 322.34 432.10 460.43 475.94 485.22 670.67 707.56 768.09 779.98 818.49 893.18 939.84 967.02 1081.32 1114.51 1164.54 1225.45 1266.65 1303.50 1369.38 1398.80 1432.77 1463.33 1562.68 1571.63 1669.49 1682.60 1712.03 1733.02 1747.39 1754.92 1877.57 1902.07 1940.38 1995.55 2031.59 2039.54 2100.72 2114.18 2147.96 2153.59 2194.47 2263.48 2408.52 2566.67 4366.06 4403.48 4469.61 4471.52 4530.41 4587.62 4592.07 4606.03 4634.18 5364.28 Zero-point correction= 0.177288 (Hartree/Particle) Thermal correction to Energy= 0.190325 Thermal correction to Enthalpy= 0.191270 Thermal correction to Gibbs Free Energy= 0.135468 Sum of electronic and zero-point Energies= -3148.520779 Sum of electronic and thermal Energies= -3148.507742 Sum of electronic and thermal Enthalpies= -3148.506798 Sum of electronic and thermal Free Energies= -3148.562599 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.431 46.878 117.445 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.389 Rotational 0.889 2.981 32.727 Vibrational 117.654 40.917 42.329 Vibration 1 0.595 1.979 4.940 Vibration 2 0.595 1.977 4.805 Vibration 3 0.596 1.974 4.527 Vibration 4 0.600 1.961 3.826 Vibration 5 0.604 1.949 3.453 Vibration 6 0.613 1.918 2.869 Vibration 7 0.628 1.871 2.359 Vibration 8 0.640 1.833 2.092 Vibration 9 0.649 1.804 1.926 Vibration 10 0.693 1.673 1.415 Vibration 11 0.706 1.635 1.310 Vibration 12 0.713 1.614 1.256 Vibration 13 0.718 1.601 1.225 Vibration 14 0.824 1.325 0.748 Vibration 15 0.848 1.268 0.679 Vibration 16 0.889 1.175 0.579 Vibration 17 0.897 1.157 0.561 Vibration 18 0.925 1.099 0.506 Vibration 19 0.981 0.988 0.415 Q Log10(Q) Ln(Q) Total Bot 0.488827D-62 -62.310845 -143.476022 Total V=0 0.172211D+20 19.236060 44.292666 Vib (Bot) 0.102372D-76 -76.989820 -177.275612 Vib (Bot) 1 0.440077D+01 0.643529 1.481780 Vib (Bot) 2 0.410927D+01 0.613765 1.413246 Vib (Bot) 3 0.356659D+01 0.552254 1.271611 Vib (Bot) 4 0.248911D+01 0.396044 0.911925 Vib (Bot) 5 0.205074D+01 0.311911 0.718201 Vib (Bot) 6 0.150414D+01 0.177288 0.408220 Vib (Bot) 7 0.113529D+01 0.055108 0.126892 Vib (Bot) 8 0.973354D+00 -0.011729 -0.027007 Vib (Bot) 9 0.881385D+00 -0.054834 -0.126261 Vib (Bot) 10 0.633122D+00 -0.198513 -0.457092 Vib (Bot) 11 0.587408D+00 -0.231060 -0.532035 Vib (Bot) 12 0.564558D+00 -0.248292 -0.571712 Vib (Bot) 13 0.551545D+00 -0.258419 -0.595032 Vib (Bot) 14 0.363026D+00 -0.440063 -1.013282 Vib (Bot) 15 0.336628D+00 -0.472850 -1.088776 Vib (Bot) 16 0.298504D+00 -0.525050 -1.208973 Vib (Bot) 17 0.291668D+00 -0.535112 -1.232141 Vib (Bot) 18 0.270838D+00 -0.567290 -1.306234 Vib (Bot) 19 0.235376D+00 -0.628237 -1.446569 Vib (V=0) 0.360649D+05 4.557085 10.493075 Vib (V=0) 1 0.492908D+01 0.692766 1.595153 Vib (V=0) 2 0.463958D+01 0.666479 1.534624 Vib (V=0) 3 0.410147D+01 0.612940 1.411345 Vib (V=0) 4 0.303883D+01 0.482707 1.111473 Vib (V=0) 5 0.261082D+01 0.416776 0.959662 Vib (V=0) 6 0.208506D+01 0.319119 0.734800 Vib (V=0) 7 0.174052D+01 0.240679 0.554185 Vib (V=0) 8 0.159427D+01 0.202561 0.466414 Vib (V=0) 9 0.151333D+01 0.179934 0.414313 Vib (V=0) 10 0.130675D+01 0.116192 0.267542 Vib (V=0) 11 0.127139D+01 0.104280 0.240114 Vib (V=0) 12 0.125414D+01 0.098346 0.226449 Vib (V=0) 13 0.124445D+01 0.094977 0.218692 Vib (V=0) 14 0.111789D+01 0.048399 0.111443 Vib (V=0) 15 0.110276D+01 0.042481 0.097815 Vib (V=0) 16 0.108233D+01 0.034358 0.079113 Vib (V=0) 17 0.107885D+01 0.032962 0.075898 Vib (V=0) 18 0.106864D+01 0.028832 0.066388 Vib (V=0) 19 0.105263D+01 0.022277 0.051294 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.150714D+09 8.178153 18.830894 Rotational 0.316827D+07 6.500822 14.968697 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005875 0.000000137 0.000003606 2 6 -0.000002363 -0.000004214 0.000005403 3 6 -0.000005177 -0.000001453 -0.000005948 4 6 0.000006936 -0.000005305 0.000004535 5 6 0.000004188 0.000003249 0.000006713 6 6 0.000006902 -0.000012815 -0.000023326 7 6 0.000001611 -0.000002195 -0.000002615 8 1 0.000000196 0.000002912 0.000001919 9 35 -0.000006800 0.000022146 0.000011194 10 1 -0.000002864 -0.000004317 0.000004551 11 8 -0.000017930 0.000000621 -0.000004773 12 6 0.000018127 -0.000001790 0.000004963 13 1 -0.000005087 0.000001182 -0.000002200 14 1 -0.000002601 -0.000000871 0.000000127 15 1 -0.000002075 -0.000000109 -0.000001263 16 1 0.000000076 -0.000001615 -0.000002800 17 1 0.000002410 0.000005593 0.000002078 18 6 0.000002684 -0.000001187 0.000014325 19 8 -0.000003248 0.000002028 -0.000002511 20 8 0.000002477 -0.000003516 -0.000010521 21 1 -0.000000659 -0.000001387 0.000001106 22 1 -0.000000991 0.000003626 -0.000001075 23 1 -0.000001688 -0.000000723 -0.000003485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023326 RMS 0.000006619 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024553 RMS 0.000004248 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 --- 0.00165 0.00350 0.00407 0.00602 0.01082 Eigenvalues --- 0.01141 0.01749 0.01812 0.02047 0.02071 Eigenvalues --- 0.02219 0.02872 0.03081 0.03192 0.04203 Eigenvalues --- 0.04881 0.05135 0.05371 0.08158 0.08243 Eigenvalues --- 0.08441 0.09329 0.10906 0.11712 0.11785 Eigenvalues --- 0.11993 0.12384 0.12942 0.14864 0.15275 Eigenvalues --- 0.17370 0.18324 0.18421 0.18609 0.19159 Eigenvalues --- 0.20428 0.20549 0.21731 0.22161 0.23314 Eigenvalues --- 0.26079 0.29371 0.30109 0.31169 0.32819 Eigenvalues --- 0.33190 0.34187 0.34218 0.34352 0.34455 Eigenvalues --- 0.34681 0.35616 0.35851 0.35953 0.36759 Eigenvalues --- 0.37025 0.40241 0.43227 0.46591 0.50645 Eigenvalues --- 0.53678 0.59648 0.85497 Angle between quadratic step and forces= 62.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030322 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84350 -0.00000 0.00000 -0.00000 -0.00000 2.84350 R2 2.87383 0.00000 0.00000 0.00001 0.00001 2.87384 R3 2.05998 0.00000 0.00000 0.00001 0.00001 2.05999 R4 2.07127 -0.00000 0.00000 -0.00000 -0.00000 2.07127 R5 2.71765 -0.00000 0.00000 0.00000 0.00000 2.71765 R6 2.55071 -0.00000 0.00000 -0.00001 -0.00001 2.55069 R7 2.60438 0.00000 0.00000 -0.00000 -0.00000 2.60438 R8 2.04609 0.00000 0.00000 0.00000 0.00000 2.04610 R9 2.63645 0.00000 0.00000 0.00001 0.00001 2.63646 R10 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R11 2.81901 0.00000 0.00000 0.00002 0.00002 2.81902 R12 2.44504 -0.00000 0.00000 -0.00001 -0.00001 2.44503 R13 2.79189 -0.00000 0.00000 -0.00003 -0.00003 2.79186 R14 3.79718 0.00002 0.00000 0.00018 0.00018 3.79736 R15 2.05865 0.00001 0.00000 0.00002 0.00002 2.05868 R16 2.04702 -0.00000 0.00000 -0.00000 -0.00000 2.04702 R17 2.75328 0.00001 0.00000 0.00006 0.00006 2.75335 R18 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04940 R19 2.05777 -0.00000 0.00000 -0.00000 -0.00000 2.05777 R20 2.05787 -0.00000 0.00000 -0.00001 -0.00001 2.05786 R21 2.27996 -0.00000 0.00000 -0.00000 -0.00000 2.27996 R22 2.52229 0.00001 0.00000 0.00002 0.00002 2.52231 R23 1.83755 0.00000 0.00000 0.00000 0.00000 1.83755 A1 1.94514 -0.00001 0.00000 -0.00011 -0.00011 1.94502 A2 1.94592 0.00000 0.00000 0.00002 0.00002 1.94593 A3 1.93582 0.00001 0.00000 0.00007 0.00007 1.93589 A4 1.90983 0.00001 0.00000 0.00003 0.00003 1.90986 A5 1.87225 0.00000 0.00000 0.00002 0.00002 1.87227 A6 1.85111 -0.00000 0.00000 -0.00003 -0.00003 1.85108 A7 2.08476 -0.00001 0.00000 -0.00006 -0.00006 2.08471 A8 2.13824 0.00000 0.00000 0.00004 0.00004 2.13828 A9 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 A10 2.16812 0.00000 0.00000 0.00001 0.00001 2.16813 A11 2.05858 0.00000 0.00000 0.00002 0.00002 2.05860 A12 2.05648 -0.00000 0.00000 -0.00003 -0.00003 2.05645 A13 2.07705 -0.00000 0.00000 -0.00003 -0.00003 2.07702 A14 2.09298 -0.00000 0.00000 -0.00001 -0.00001 2.09297 A15 2.11291 0.00001 0.00000 0.00004 0.00004 2.11296 A16 2.09208 0.00000 0.00000 -0.00001 -0.00001 2.09208 A17 2.20107 0.00000 0.00000 0.00001 0.00001 2.20108 A18 1.99000 -0.00000 0.00000 -0.00001 -0.00001 1.99000 A19 2.02903 0.00000 0.00000 0.00003 0.00003 2.02906 A20 1.84990 -0.00001 0.00000 -0.00005 -0.00005 1.84986 A21 1.93507 -0.00000 0.00000 -0.00004 -0.00004 1.93502 A22 1.84893 0.00001 0.00000 0.00011 0.00011 1.84905 A23 1.97174 0.00000 0.00000 -0.00000 -0.00000 1.97174 A24 1.80836 -0.00000 0.00000 -0.00006 -0.00006 1.80830 A25 2.13072 -0.00000 0.00000 -0.00003 -0.00003 2.13069 A26 2.12277 0.00000 0.00000 0.00003 0.00003 2.12280 A27 2.02951 -0.00000 0.00000 0.00000 0.00000 2.02951 A28 2.12047 -0.00001 0.00000 -0.00005 -0.00005 2.12042 A29 1.82641 -0.00001 0.00000 -0.00005 -0.00005 1.82636 A30 1.91233 -0.00000 0.00000 -0.00003 -0.00003 1.91230 A31 1.91030 -0.00000 0.00000 -0.00001 -0.00001 1.91029 A32 1.93193 0.00000 0.00000 0.00003 0.00003 1.93196 A33 1.93039 0.00000 0.00000 0.00002 0.00002 1.93041 A34 1.94850 0.00000 0.00000 0.00003 0.00003 1.94854 A35 2.16365 -0.00000 0.00000 -0.00003 -0.00003 2.16362 A36 1.94633 0.00001 0.00000 0.00004 0.00004 1.94637 A37 2.17306 -0.00000 0.00000 -0.00001 -0.00001 2.17305 A38 1.89833 -0.00000 0.00000 -0.00001 -0.00001 1.89831 D1 0.97735 0.00000 0.00000 0.00012 0.00012 0.97746 D2 -2.15114 0.00000 0.00000 0.00022 0.00022 -2.15092 D3 3.11706 -0.00000 0.00000 0.00009 0.00009 3.11715 D4 -0.01143 0.00000 0.00000 0.00019 0.00019 -0.01123 D5 -1.10742 0.00000 0.00000 0.00011 0.00011 -1.10730 D6 2.04728 0.00000 0.00000 0.00022 0.00022 2.04750 D7 -0.24693 -0.00000 0.00000 0.00007 0.00007 -0.24686 D8 2.91215 -0.00000 0.00000 0.00007 0.00007 2.91222 D9 -2.40723 0.00000 0.00000 0.00010 0.00010 -2.40713 D10 0.75185 0.00000 0.00000 0.00010 0.00010 0.75195 D11 1.87517 0.00000 0.00000 0.00010 0.00010 1.87528 D12 -1.24894 0.00000 0.00000 0.00010 0.00010 -1.24883 D13 -3.07475 0.00000 0.00000 0.00032 0.00032 -3.07443 D14 0.06360 0.00000 0.00000 0.00041 0.00041 0.06400 D15 0.05432 0.00000 0.00000 0.00022 0.00022 0.05454 D16 -3.09052 0.00000 0.00000 0.00031 0.00031 -3.09021 D17 3.13524 -0.00000 0.00000 -0.00027 -0.00027 3.13497 D18 -0.02791 -0.00000 0.00000 -0.00020 -0.00020 -0.02811 D19 0.00658 -0.00000 0.00000 -0.00017 -0.00017 0.00641 D20 3.12662 -0.00000 0.00000 -0.00010 -0.00010 3.12652 D21 -0.00544 -0.00000 0.00000 -0.00015 -0.00015 -0.00559 D22 3.11261 -0.00000 0.00000 -0.00007 -0.00007 3.11254 D23 3.13940 -0.00000 0.00000 -0.00024 -0.00024 3.13916 D24 -0.02574 -0.00000 0.00000 -0.00016 -0.00016 -0.02590 D25 -0.09981 -0.00000 0.00000 0.00004 0.00004 -0.09977 D26 3.03332 -0.00000 0.00000 0.00004 0.00004 3.03336 D27 3.06561 -0.00000 0.00000 -0.00005 -0.00005 3.06556 D28 -0.08445 -0.00000 0.00000 -0.00004 -0.00004 -0.08449 D29 0.15124 0.00000 0.00000 0.00001 0.00001 0.15125 D30 -1.89736 -0.00001 0.00000 -0.00011 -0.00011 -1.89748 D31 2.43465 0.00000 0.00000 -0.00001 -0.00001 2.43464 D32 -2.98287 0.00000 0.00000 0.00001 0.00001 -2.98286 D33 1.25172 -0.00001 0.00000 -0.00012 -0.00012 1.25160 D34 -0.69946 0.00000 0.00000 -0.00001 -0.00001 -0.69947 D35 0.04534 -0.00000 0.00000 0.00000 0.00000 0.04534 D36 -3.10429 -0.00000 0.00000 0.00001 0.00001 -3.10428 D37 -0.10441 -0.00000 0.00000 0.00006 0.00006 -0.10435 D38 3.05765 -0.00000 0.00000 -0.00001 -0.00001 3.05764 D39 1.94472 -0.00000 0.00000 0.00010 0.00010 1.94482 D40 -1.17640 -0.00000 0.00000 0.00003 0.00003 -1.17636 D41 -2.37044 0.00000 0.00000 0.00010 0.00010 -2.37034 D42 0.79162 0.00000 0.00000 0.00003 0.00003 0.79166 D43 -3.14130 -0.00000 0.00000 -0.00028 -0.00028 -3.14157 D44 -1.06930 -0.00000 0.00000 -0.00028 -0.00028 -1.06958 D45 1.07268 -0.00000 0.00000 -0.00027 -0.00027 1.07242 D46 3.11187 0.00000 0.00000 0.00007 0.00007 3.11193 D47 -0.01213 0.00000 0.00000 0.00007 0.00007 -0.01206 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001340 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-1.173158D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5047 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5208 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4381 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3498 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3782 -DE/DX = 0.0 ! ! R8 R(3,17) 1.0827 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3952 -DE/DX = 0.0 ! ! R10 R(4,16) 1.0802 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4918 -DE/DX = 0.0 ! ! R12 R(5,11) 1.2939 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4774 -DE/DX = 0.0 ! ! R14 R(6,9) 2.0094 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0894 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0832 -DE/DX = 0.0 ! ! R17 R(11,12) 1.457 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0845 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R20 R(12,15) 1.089 -DE/DX = 0.0 ! ! R21 R(18,19) 1.2065 -DE/DX = 0.0 ! ! R22 R(18,20) 1.3347 -DE/DX = 0.0 ! ! R23 R(20,21) 0.9724 -DE/DX = 0.0 ! ! A1 A(2,1,18) 111.4482 -DE/DX = 0.0 ! ! A2 A(2,1,22) 111.4928 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.9144 -DE/DX = 0.0 ! ! A4 A(18,1,22) 109.4253 -DE/DX = 0.0 ! ! A5 A(18,1,23) 107.272 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.0608 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4482 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.512 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.0357 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.224 -DE/DX = 0.0 ! ! A11 A(2,3,17) 117.9481 -DE/DX = 0.0 ! ! A12 A(4,3,17) 117.8276 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.0061 -DE/DX = 0.0 ! ! A14 A(3,4,16) 119.9189 -DE/DX = 0.0 ! ! A15 A(5,4,16) 121.061 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8675 -DE/DX = 0.0 ! ! A17 A(4,5,11) 126.1121 -DE/DX = 0.0 ! ! A18 A(6,5,11) 114.0188 -DE/DX = 0.0 ! ! A19 A(5,6,7) 116.2547 -DE/DX = 0.0 ! ! A20 A(5,6,9) 105.9917 -DE/DX = 0.0 ! ! A21 A(5,6,10) 110.8711 -DE/DX = 0.0 ! ! A22 A(7,6,9) 105.9362 -DE/DX = 0.0 ! ! A23 A(7,6,10) 112.9726 -DE/DX = 0.0 ! ! A24 A(9,6,10) 103.6112 -DE/DX = 0.0 ! ! A25 A(2,7,6) 122.0813 -DE/DX = 0.0 ! ! A26 A(2,7,8) 121.6257 -DE/DX = 0.0 ! ! A27 A(6,7,8) 116.2823 -DE/DX = 0.0 ! ! A28 A(5,11,12) 121.494 -DE/DX = 0.0 ! ! A29 A(11,12,13) 104.6458 -DE/DX = 0.0 ! ! A30 A(11,12,14) 109.5683 -DE/DX = 0.0 ! ! A31 A(11,12,15) 109.4522 -DE/DX = 0.0 ! ! A32 A(13,12,14) 110.6914 -DE/DX = 0.0 ! ! A33 A(13,12,15) 110.6034 -DE/DX = 0.0 ! ! A34 A(14,12,15) 111.6408 -DE/DX = 0.0 ! ! A35 A(1,18,19) 123.9681 -DE/DX = 0.0 ! ! A36 A(1,18,20) 111.5165 -DE/DX = 0.0 ! ! A37 A(19,18,20) 124.5071 -DE/DX = 0.0 ! ! A38 A(18,20,21) 108.7661 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 55.9978 -DE/DX = 0.0 ! ! D2 D(18,1,2,7) -123.2514 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 178.5945 -DE/DX = 0.0 ! ! D4 D(22,1,2,7) -0.6546 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) -63.4502 -DE/DX = 0.0 ! ! D6 D(23,1,2,7) 117.3006 -DE/DX = 0.0 ! ! D7 D(2,1,18,19) -14.1478 -DE/DX = 0.0 ! ! D8 D(2,1,18,20) 166.8539 -DE/DX = 0.0 ! ! D9 D(22,1,18,19) -137.924 -DE/DX = 0.0 ! ! D10 D(22,1,18,20) 43.0777 -DE/DX = 0.0 ! ! D11 D(23,1,18,19) 107.4396 -DE/DX = 0.0 ! ! D12 D(23,1,18,20) -71.5587 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -176.1702 -DE/DX = 0.0 ! ! D14 D(1,2,3,17) 3.6437 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) 3.1124 -DE/DX = 0.0 ! ! D16 D(7,2,3,17) -177.0736 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) 179.6361 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) -1.5989 -DE/DX = 0.0 ! ! D19 D(3,2,7,6) 0.3769 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) 179.1419 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.3116 -DE/DX = 0.0 ! ! D22 D(2,3,4,16) 178.3396 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 179.8742 -DE/DX = 0.0 ! ! D24 D(17,3,4,16) -1.4746 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -5.7184 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) 173.7966 -DE/DX = 0.0 ! ! D27 D(16,4,5,6) 175.6463 -DE/DX = 0.0 ! ! D28 D(16,4,5,11) -4.8387 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 8.6654 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) -108.7109 -DE/DX = 0.0 ! ! D31 D(4,5,6,10) 139.4952 -DE/DX = 0.0 ! ! D32 D(11,5,6,7) -170.9056 -DE/DX = 0.0 ! ! D33 D(11,5,6,9) 71.718 -DE/DX = 0.0 ! ! D34 D(11,5,6,10) -40.0758 -DE/DX = 0.0 ! ! D35 D(4,5,11,12) 2.5978 -DE/DX = 0.0 ! ! D36 D(6,5,11,12) -177.8626 -DE/DX = 0.0 ! ! D37 D(5,6,7,2) -5.9825 -DE/DX = 0.0 ! ! D38 D(5,6,7,8) 175.1903 -DE/DX = 0.0 ! ! D39 D(9,6,7,2) 111.4245 -DE/DX = 0.0 ! ! D40 D(9,6,7,8) -67.4027 -DE/DX = 0.0 ! ! D41 D(10,6,7,2) -135.8161 -DE/DX = 0.0 ! ! D42 D(10,6,7,8) 45.3568 -DE/DX = 0.0 ! ! D43 D(5,11,12,13) -179.983 -DE/DX = 0.0 ! ! D44 D(5,11,12,14) -61.2662 -DE/DX = 0.0 ! ! D45 D(5,11,12,15) 61.4602 -DE/DX = 0.0 ! ! D46 D(1,18,20,21) 178.2968 -DE/DX = 0.0 ! ! D47 D(19,18,20,21) -0.6951 -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 0.132008D+01 0.335530D+01 0.111921D+02 x 0.104895D+01 0.266617D+01 0.889339D+01 y -0.520698D+00 -0.132348D+01 -0.441466D+01 z 0.609242D+00 0.154854D+01 0.516537D+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 0.140794D+03 0.208635D+02 0.232138D+02 aniso 0.843107D+02 0.124936D+02 0.139010D+02 xx 0.130612D+03 0.193547D+02 0.215350D+02 yx -0.236559D+02 -0.350544D+01 -0.390032D+01 yy 0.107955D+03 0.159972D+02 0.177993D+02 zx -0.310660D+01 -0.460351D+00 -0.512210D+00 zy 0.168435D+02 0.249596D+01 0.277713D+01 zz 0.183816D+03 0.272387D+02 0.303071D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.09235010 -0.20692829 -0.22378169 6 -2.33386510 1.03168319 1.01192562 6 -2.07625683 2.07479814 3.50815246 6 -4.03595989 3.11979686 4.86842116 6 -6.43986210 3.20295962 3.78896854 6 -6.80642067 2.39224482 1.11405413 6 -4.61345622 1.18500588 -0.12212261 1 -4.92381841 0.45888958 -2.01069953 35 -7.49744685 5.56450000 -0.85516755 1 -8.54318261 1.30626008 0.90825542 8 -8.49469745 3.92358578 4.90097788 6 -8.47662211 4.86015639 7.49000791 1 -10.43552884 5.30799749 7.89272927 1 -7.79378810 3.38501804 8.75180124 1 -7.30991653 6.55184499 7.59868962 1 -3.70455842 3.82068981 6.75679269 1 -0.22514782 2.03240321 4.37884128 6 0.97047806 -2.32191339 1.40598222 8 0.43657958 -2.62966064 3.60107865 8 2.59087418 -3.75995501 0.11434800 1 3.26044968 -5.05107093 1.23742264 1 -0.57136338 -0.95037121 -2.08425272 1 1.43323001 1.16051202 -0.52851982 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.132008D+01 0.335530D+01 0.111921D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.132008D+01 0.335530D+01 0.111921D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.140794D+03 0.208635D+02 0.232138D+02 aniso 0.843107D+02 0.124936D+02 0.139010D+02 xx 0.154464D+03 0.228892D+02 0.254677D+02 yx -0.448121D+02 -0.664047D+01 -0.738852D+01 yy 0.123081D+03 0.182387D+02 0.202933D+02 zx -0.823276D+01 -0.121997D+01 -0.135740D+01 zy 0.592015D+01 0.877276D+00 0.976101D+00 zz 0.144837D+03 0.214626D+02 0.238804D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C9H10Br1O3(1+)\ESSELMAN \18-May-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C9H10O3Br(+1) bromination 4′-methoxyphenylaceti c acid arenium\\1,1\C,-0.1453384121,-0.0616148181,-0.0590132352\C,-0.1 588787137,0.0117450243,1.4438544642\C,1.0865692526,0.0131692532,2.1629 064507\C,1.1881351638,0.0009621984,3.5372826072\C,0.0211554639,-0.0072 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TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 2 hours 9 minutes 31.2 seconds. Elapsed time: 0 days 0 hours 8 minutes 8.8 seconds. File lengths (MBytes): RWF= 414 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Sun May 18 11:44:41 2025.