Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262041/Gau-394144.inp" -scrdir="/scratch/webmo-1704971/262041/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 394145. 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 2 ----------------------------------------------------------------- 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 H 6 B8 7 A7 2 D6 0 O 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 H 11 B11 10 A10 5 D9 0 H 11 B12 10 A11 5 D10 0 H 11 B13 10 A12 5 D11 0 H 4 B14 5 A13 6 D12 0 Br 3 B15 4 A14 5 D13 0 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 1.50296 B2 1.3901 B3 1.39099 B4 1.39328 B5 1.39663 B6 1.40044 B7 1.0842 B8 1.08224 B9 1.36027 B10 1.42201 B11 1.08759 B12 1.09387 B13 1.09399 B14 1.07886 B15 1.6509 B16 1.09 B17 1.51837 B18 1.20133 B19 1.3569 B20 0.97013 B21 1.09396 B22 1.09134 A1 123.50822 A2 122.89837 A3 119.14207 A4 119.50522 A5 116.29545 A6 118.58509 A7 121.2966 A8 124.2588 A9 118.54173 A10 105.80763 A11 111.26603 A12 111.30137 A13 121.46086 A14 100.18689 A15 84.76762 A16 114.296 A17 126.67395 A18 110.64342 A19 106.77156 A20 110.06162 A21 111.93287 D1 -179.82349 D2 0.08229 D3 -0.14108 D4 0.03693 D5 -179.86913 D6 -179.9214 D7 -179.9928 D8 -0.83206 D9 -179.54344 D10 -60.81537 D11 61.74291 D12 179.92187 D13 104.70047 D14 -134.59347 D15 81.59506 D16 10.73597 D17 -170.71573 D18 -178.63614 D19 -158.78073 D20 -41.1588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.503 estimate D2E/DX2 ! ! R2 R(1,18) 1.5184 estimate D2E/DX2 ! ! R3 R(1,22) 1.094 estimate D2E/DX2 ! ! R4 R(1,23) 1.0913 estimate D2E/DX2 ! ! R5 R(2,3) 1.3901 estimate D2E/DX2 ! ! R6 R(2,7) 1.4004 estimate D2E/DX2 ! ! R7 R(2,16) 2.2747 estimate D2E/DX2 ! ! R8 R(3,4) 1.391 estimate D2E/DX2 ! ! R9 R(3,16) 1.6509 estimate D2E/DX2 ! ! R10 R(3,17) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.3933 estimate D2E/DX2 ! ! R12 R(4,15) 1.0789 estimate D2E/DX2 ! ! R13 R(5,6) 1.3966 estimate D2E/DX2 ! ! R14 R(5,10) 1.3603 estimate D2E/DX2 ! ! R15 R(6,7) 1.3812 estimate D2E/DX2 ! ! R16 R(6,9) 1.0822 estimate D2E/DX2 ! ! R17 R(7,8) 1.0842 estimate D2E/DX2 ! ! R18 R(10,11) 1.422 estimate D2E/DX2 ! ! R19 R(11,12) 1.0876 estimate D2E/DX2 ! ! R20 R(11,13) 1.0939 estimate D2E/DX2 ! ! R21 R(11,14) 1.094 estimate D2E/DX2 ! ! R22 R(18,19) 1.2013 estimate D2E/DX2 ! ! R23 R(18,20) 1.3569 estimate D2E/DX2 ! ! R24 R(20,21) 0.9701 estimate D2E/DX2 ! ! A1 A(2,1,18) 114.296 estimate D2E/DX2 ! ! A2 A(2,1,22) 110.0616 estimate D2E/DX2 ! ! A3 A(2,1,23) 111.9329 estimate D2E/DX2 ! ! A4 A(18,1,22) 106.3828 estimate D2E/DX2 ! ! A5 A(18,1,23) 107.6822 estimate D2E/DX2 ! ! A6 A(22,1,23) 106.0129 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.5082 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.1962 estimate D2E/DX2 ! ! A9 A(1,2,16) 102.2814 estimate D2E/DX2 ! ! A10 A(3,2,7) 116.2954 estimate D2E/DX2 ! ! A11 A(7,2,16) 119.4001 estimate D2E/DX2 ! ! A12 A(2,3,4) 122.8984 estimate D2E/DX2 ! ! A13 A(2,3,17) 129.5994 estimate D2E/DX2 ! ! A14 A(4,3,16) 100.1869 estimate D2E/DX2 ! ! A15 A(4,3,17) 84.7676 estimate D2E/DX2 ! ! A16 A(16,3,17) 121.1057 estimate D2E/DX2 ! ! A17 A(3,4,5) 119.1421 estimate D2E/DX2 ! ! A18 A(3,4,15) 119.397 estimate D2E/DX2 ! ! A19 A(5,4,15) 121.4609 estimate D2E/DX2 ! ! A20 A(4,5,6) 119.5052 estimate D2E/DX2 ! ! A21 A(4,5,10) 124.2588 estimate D2E/DX2 ! ! A22 A(6,5,10) 116.2358 estimate D2E/DX2 ! ! A23 A(5,6,7) 119.71 estimate D2E/DX2 ! ! A24 A(5,6,9) 118.9934 estimate D2E/DX2 ! ! A25 A(7,6,9) 121.2966 estimate D2E/DX2 ! ! A26 A(2,7,6) 122.4487 estimate D2E/DX2 ! ! A27 A(2,7,8) 118.5851 estimate D2E/DX2 ! ! A28 A(6,7,8) 118.9658 estimate D2E/DX2 ! ! A29 A(5,10,11) 118.5417 estimate D2E/DX2 ! ! A30 A(10,11,12) 105.8076 estimate D2E/DX2 ! ! A31 A(10,11,13) 111.266 estimate D2E/DX2 ! ! A32 A(10,11,14) 111.3014 estimate D2E/DX2 ! ! A33 A(12,11,13) 109.4013 estimate D2E/DX2 ! ! A34 A(12,11,14) 109.3734 estimate D2E/DX2 ! ! A35 A(13,11,14) 109.6024 estimate D2E/DX2 ! ! A36 A(1,18,19) 126.6739 estimate D2E/DX2 ! ! A37 A(1,18,20) 110.6434 estimate D2E/DX2 ! ! A38 A(19,18,20) 122.6662 estimate D2E/DX2 ! ! A39 A(18,20,21) 106.7716 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 81.5951 estimate D2E/DX2 ! ! D2 D(18,1,2,7) -98.2602 estimate D2E/DX2 ! ! D3 D(18,1,2,16) 126.6707 estimate D2E/DX2 ! ! D4 D(22,1,2,3) -158.7807 estimate D2E/DX2 ! ! D5 D(22,1,2,7) 21.3641 estimate D2E/DX2 ! ! D6 D(22,1,2,16) -113.7051 estimate D2E/DX2 ! ! D7 D(23,1,2,3) -41.1588 estimate D2E/DX2 ! ! D8 D(23,1,2,7) 138.986 estimate D2E/DX2 ! ! D9 D(23,1,2,16) 3.9168 estimate D2E/DX2 ! ! D10 D(2,1,18,19) 10.736 estimate D2E/DX2 ! ! D11 D(2,1,18,20) -170.7157 estimate D2E/DX2 ! ! D12 D(22,1,18,19) -110.9328 estimate D2E/DX2 ! ! D13 D(22,1,18,20) 67.6155 estimate D2E/DX2 ! ! D14 D(23,1,18,19) 135.7694 estimate D2E/DX2 ! ! D15 D(23,1,18,20) -45.6823 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -179.8235 estimate D2E/DX2 ! ! D17 D(1,2,3,17) -66.6087 estimate D2E/DX2 ! ! D18 D(7,2,3,4) 0.0369 estimate D2E/DX2 ! ! D19 D(7,2,3,17) 113.2518 estimate D2E/DX2 ! ! D20 D(1,2,7,6) 179.7652 estimate D2E/DX2 ! ! D21 D(1,2,7,8) -0.0038 estimate D2E/DX2 ! ! D22 D(3,2,7,6) -0.1002 estimate D2E/DX2 ! ! D23 D(3,2,7,8) -179.8691 estimate D2E/DX2 ! ! D24 D(16,2,7,6) -52.6173 estimate D2E/DX2 ! ! D25 D(16,2,7,8) 127.6138 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 0.0823 estimate D2E/DX2 ! ! D27 D(2,3,4,15) -179.9793 estimate D2E/DX2 ! ! D28 D(16,3,4,5) 104.7005 estimate D2E/DX2 ! ! D29 D(16,3,4,15) -75.3612 estimate D2E/DX2 ! ! D30 D(17,3,4,5) -134.5935 estimate D2E/DX2 ! ! D31 D(17,3,4,15) 45.3449 estimate D2E/DX2 ! ! D32 D(3,4,5,6) -0.1411 estimate D2E/DX2 ! ! D33 D(3,4,5,10) -179.9928 estimate D2E/DX2 ! ! D34 D(15,4,5,6) 179.9219 estimate D2E/DX2 ! ! D35 D(15,4,5,10) 0.0701 estimate D2E/DX2 ! ! D36 D(4,5,6,7) 0.0813 estimate D2E/DX2 ! ! D37 D(4,5,6,9) -179.9538 estimate D2E/DX2 ! ! D38 D(10,5,6,7) 179.9446 estimate D2E/DX2 ! ! D39 D(10,5,6,9) -0.0904 estimate D2E/DX2 ! ! D40 D(4,5,10,11) -0.8321 estimate D2E/DX2 ! ! D41 D(6,5,10,11) 179.3118 estimate D2E/DX2 ! ! D42 D(5,6,7,2) 0.0427 estimate D2E/DX2 ! ! D43 D(5,6,7,8) 179.8108 estimate D2E/DX2 ! ! D44 D(9,6,7,2) -179.9214 estimate D2E/DX2 ! ! D45 D(9,6,7,8) -0.1533 estimate D2E/DX2 ! ! D46 D(5,10,11,12) -179.5434 estimate D2E/DX2 ! ! D47 D(5,10,11,13) -60.8154 estimate D2E/DX2 ! ! D48 D(5,10,11,14) 61.7429 estimate D2E/DX2 ! ! D49 D(1,18,20,21) -178.6361 estimate D2E/DX2 ! ! D50 D(19,18,20,21) -0.0192 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= 123 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 1.502957 3 6 0 1.159071 0.000000 2.270368 4 6 0 1.144269 -0.003598 3.661272 5 6 0 -0.079787 -0.009137 4.326767 6 6 0 -1.264686 -0.007973 3.587444 7 6 0 -1.210408 -0.003059 2.207325 8 1 0 -2.137608 -0.005339 1.645377 9 1 0 -2.210824 -0.011543 4.112847 10 8 0 -0.215513 -0.012877 5.680239 11 6 0 0.959574 -0.029217 6.480878 12 1 0 0.615128 -0.037695 7.512446 13 1 0 1.557285 -0.925240 6.289997 14 1 0 1.569777 0.862440 6.309344 15 1 0 2.078519 -0.003056 4.200814 16 35 0 1.569560 1.573710 1.986813 17 1 0 1.922460 -0.770842 2.375907 18 6 0 0.202281 -1.369028 -0.624735 19 8 0 0.177242 -2.427519 -0.057139 20 8 0 0.393303 -1.260340 -1.963721 21 1 0 0.493862 -2.162388 -2.306278 22 1 0 -0.957916 0.371922 -0.375262 23 1 0 0.762186 0.666276 -0.407637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502957 0.000000 3 C 2.549121 1.390095 0.000000 4 C 3.835920 2.442885 1.390988 0.000000 5 C 4.327512 2.824951 2.400755 1.393279 0.000000 6 C 3.803847 2.438151 2.758505 2.410090 1.396633 7 C 2.517415 1.400439 2.370319 2.767393 2.402160 8 H 2.697529 2.142354 3.355404 3.851565 3.380014 9 H 4.669410 3.420439 3.840710 3.385355 2.141749 10 O 5.684341 4.182858 3.676529 2.434198 1.360266 11 C 6.551597 5.069649 4.215335 2.825764 2.391835 12 H 7.537682 6.041007 5.270358 3.887504 3.260717 13 H 6.545630 5.118296 4.143918 2.816061 2.715423 14 H 6.558645 5.129265 4.150399 2.818398 2.722375 15 H 4.686906 3.405684 2.138227 1.078856 2.161987 16 Br 2.981192 2.274686 1.650899 2.339356 3.271259 17 H 3.151981 2.247686 1.090000 1.687131 2.897420 18 C 1.518371 2.538154 3.342350 4.595824 5.142590 19 O 2.434651 2.891049 3.503445 4.542809 5.013309 20 O 2.366293 3.709582 4.483566 5.812392 6.431139 21 H 3.199803 4.407958 5.105303 6.379268 6.997345 22 H 1.093961 2.140943 3.408712 4.566597 4.798478 23 H 1.091338 2.162226 2.788037 4.141345 4.855891 6 7 8 9 10 6 C 0.000000 7 C 1.381194 0.000000 8 H 2.129231 1.084201 0.000000 9 H 1.082238 2.152190 2.468564 0.000000 10 O 2.341064 3.612623 4.469298 2.537319 0.000000 11 C 3.649623 4.792991 5.742402 3.957185 1.422013 12 H 4.352037 5.610533 6.480826 4.420855 2.011855 13 H 4.013564 5.017843 6.005909 4.446737 2.084952 14 H 4.024990 5.030415 6.020825 4.458856 2.085477 15 H 3.399010 3.845911 4.930111 4.290254 2.729722 16 Br 3.618935 3.203599 4.043893 4.617830 4.398312 17 H 3.493951 3.229980 4.195691 4.547256 4.007999 18 C 4.663359 3.447046 3.533856 5.487306 6.462693 19 O 4.606120 3.596022 3.758197 5.378530 6.237168 20 O 5.927291 4.642227 4.583244 6.727975 7.768973 21 H 6.516897 5.285816 5.214697 7.290173 8.301088 22 H 3.992677 2.621854 2.370017 4.675463 6.112964 23 H 4.530286 3.343226 3.615901 5.452798 6.203175 11 12 13 14 15 11 C 0.000000 12 H 1.087588 0.000000 13 H 1.093869 1.780387 0.000000 14 H 1.093995 1.780183 1.787828 0.000000 15 H 2.539964 3.620721 2.342391 2.335338 0.000000 16 Br 4.810206 5.834397 4.976172 4.380660 2.765326 17 H 4.281115 5.350762 3.934118 4.273631 1.985984 18 C 7.270373 8.255701 7.060205 7.411542 5.354630 19 O 7.007822 7.949945 6.666896 7.300349 5.255762 20 O 8.552636 9.557290 8.342122 8.621711 6.513233 21 H 9.054359 10.046709 8.749705 9.194353 7.036767 22 H 7.130522 8.053458 7.241170 7.163365 5.504636 23 H 6.926349 7.952667 6.929892 6.768199 4.839272 16 17 18 19 20 16 Br 0.000000 17 H 2.402677 0.000000 18 C 4.165254 3.510085 0.000000 19 O 4.703841 3.421999 1.201330 0.000000 20 O 5.002213 4.627127 1.356903 2.245894 0.000000 21 H 5.791906 5.089219 1.882027 2.286737 0.970127 22 H 3.662216 4.143840 2.106942 3.037541 2.648259 23 H 2.684898 3.340608 2.122048 3.168055 2.503862 21 22 23 21 H 0.000000 22 H 3.501315 0.000000 23 H 3.417334 1.745407 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 -2.176416 -0.033088 0.585869 2 6 0 -0.708595 -0.310319 0.419969 3 6 0 0.078328 0.282550 -0.560655 4 6 0 1.435473 0.013905 -0.704993 5 6 0 2.044681 -0.888612 0.164233 6 6 0 1.284602 -1.502153 1.162448 7 6 0 -0.060454 -1.209495 1.275904 8 1 0 -0.639710 -1.695056 2.053198 9 1 0 1.766393 -2.201253 1.833549 10 8 0 3.361332 -1.227080 0.117408 11 6 0 4.177751 -0.642468 -0.889473 12 1 0 5.172271 -1.057370 -0.742394 13 1 0 3.820222 -0.901733 -1.890226 14 1 0 4.219439 0.445739 -0.785112 15 1 0 1.992704 0.506761 -1.486349 16 35 0 0.149110 1.777318 0.136573 17 1 0 0.042247 0.167638 -1.643980 18 6 0 -3.070956 -0.818262 -0.356867 19 8 0 -2.742389 -1.734093 -1.061487 20 8 0 -4.349369 -0.368579 -0.288813 21 1 0 -4.872372 -0.919404 -0.892308 22 1 0 -2.494817 -0.291400 1.600091 23 1 0 -2.408299 1.025638 0.458001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9947955 0.3906424 0.3173505 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 1155.8851199153 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= 1.08D-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) = -3148.55227694 A.U. after 17 cycles NFock= 17 Conv=0.21D-08 -V/T= 2.0012 ********************************************************************** 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 -- -483.00919 -62.66558 -56.48520 -56.48137 -56.48091 Alpha occ. eigenvalues -- -19.31991 -19.30452 -19.25768 -10.45557 -10.42550 Alpha occ. eigenvalues -- -10.42173 -10.40633 -10.39506 -10.39451 -10.37127 Alpha occ. eigenvalues -- -10.36423 -10.36159 -8.88699 -6.71980 -6.70516 Alpha occ. eigenvalues -- -6.70393 -2.83107 -2.82614 -2.82520 -2.81349 Alpha occ. eigenvalues -- -2.81348 -1.24959 -1.23596 -1.16402 -1.15932 Alpha occ. eigenvalues -- -1.02614 -0.99367 -0.93467 -0.90791 -0.86356 Alpha occ. eigenvalues -- -0.82134 -0.81200 -0.76517 -0.71342 -0.70801 Alpha occ. eigenvalues -- -0.67732 -0.66397 -0.65292 -0.64003 -0.62802 Alpha occ. eigenvalues -- -0.62240 -0.61835 -0.61665 -0.59289 -0.57159 Alpha occ. eigenvalues -- -0.55430 -0.54899 -0.54160 -0.53872 -0.51149 Alpha occ. eigenvalues -- -0.50094 -0.46780 -0.46352 -0.45159 -0.42748 Alpha occ. eigenvalues -- -0.40192 Alpha virt. eigenvalues -- -0.29790 -0.20290 -0.14554 -0.14409 -0.12186 Alpha virt. eigenvalues -- -0.11298 -0.10726 -0.10229 -0.09366 -0.08869 Alpha virt. eigenvalues -- -0.08580 -0.07337 -0.07281 -0.06481 -0.05956 Alpha virt. eigenvalues -- -0.05588 -0.04724 -0.04343 -0.04065 -0.03628 Alpha virt. eigenvalues -- -0.03105 -0.02523 -0.01842 -0.01574 -0.00529 Alpha virt. eigenvalues -- -0.00217 0.00116 0.00828 0.01023 0.01805 Alpha virt. eigenvalues -- 0.01997 0.02530 0.03023 0.03362 0.04296 Alpha virt. eigenvalues -- 0.04690 0.04789 0.05392 0.06036 0.06349 Alpha virt. eigenvalues -- 0.06819 0.07134 0.07665 0.07865 0.08260 Alpha virt. eigenvalues -- 0.08894 0.09112 0.09659 0.09875 0.10709 Alpha virt. eigenvalues -- 0.10902 0.11276 0.11660 0.12681 0.12865 Alpha virt. eigenvalues -- 0.13845 0.14242 0.14778 0.15260 0.15604 Alpha virt. eigenvalues -- 0.16237 0.16915 0.17418 0.18355 0.18906 Alpha virt. eigenvalues -- 0.19043 0.19765 0.20714 0.20781 0.21167 Alpha virt. eigenvalues -- 0.22255 0.22752 0.23134 0.23345 0.24190 Alpha virt. eigenvalues -- 0.25347 0.26152 0.26423 0.27714 0.28443 Alpha virt. eigenvalues -- 0.29194 0.30764 0.31514 0.32889 0.33745 Alpha virt. eigenvalues -- 0.34373 0.35356 0.36726 0.37197 0.37273 Alpha virt. eigenvalues -- 0.37963 0.38832 0.40279 0.40796 0.41772 Alpha virt. eigenvalues -- 0.41920 0.42799 0.43896 0.44531 0.45653 Alpha virt. eigenvalues -- 0.46477 0.46555 0.47502 0.48011 0.48603 Alpha virt. eigenvalues -- 0.49013 0.49662 0.50126 0.51447 0.51826 Alpha virt. eigenvalues -- 0.52184 0.53166 0.53611 0.54065 0.55369 Alpha virt. eigenvalues -- 0.56044 0.57719 0.59408 0.59858 0.60465 Alpha virt. eigenvalues -- 0.60765 0.61394 0.62313 0.63221 0.65080 Alpha virt. eigenvalues -- 0.65551 0.66595 0.66616 0.67650 0.68601 Alpha virt. eigenvalues -- 0.71593 0.72634 0.72928 0.74004 0.74968 Alpha virt. eigenvalues -- 0.77161 0.78449 0.81091 0.81773 0.85287 Alpha virt. eigenvalues -- 0.86714 0.88193 0.88904 0.90710 0.90946 Alpha virt. eigenvalues -- 0.91805 0.93359 0.94688 0.95453 0.96447 Alpha virt. eigenvalues -- 0.97519 0.99468 1.00046 1.00540 1.01151 Alpha virt. eigenvalues -- 1.02542 1.03589 1.05398 1.06508 1.07125 Alpha virt. eigenvalues -- 1.08198 1.09023 1.10834 1.11843 1.13349 Alpha virt. eigenvalues -- 1.14056 1.15478 1.16545 1.18087 1.18968 Alpha virt. eigenvalues -- 1.20395 1.21341 1.21484 1.22722 1.24487 Alpha virt. eigenvalues -- 1.25720 1.29281 1.30736 1.33846 1.34776 Alpha virt. eigenvalues -- 1.35492 1.38592 1.41606 1.42221 1.43086 Alpha virt. eigenvalues -- 1.44472 1.45792 1.47533 1.49180 1.50210 Alpha virt. eigenvalues -- 1.50716 1.52400 1.54896 1.58357 1.59620 Alpha virt. eigenvalues -- 1.60991 1.63334 1.65125 1.67476 1.68607 Alpha virt. eigenvalues -- 1.70794 1.72938 1.75790 1.75822 1.78490 Alpha virt. eigenvalues -- 1.79534 1.80602 1.82038 1.84164 1.85045 Alpha virt. eigenvalues -- 1.87269 1.88954 1.89557 1.91919 1.95429 Alpha virt. eigenvalues -- 1.99337 2.01668 2.03875 2.04654 2.05879 Alpha virt. eigenvalues -- 2.06174 2.07671 2.10823 2.12760 2.15060 Alpha virt. eigenvalues -- 2.16876 2.17409 2.18894 2.20254 2.24100 Alpha virt. eigenvalues -- 2.25287 2.25611 2.27510 2.29598 2.31107 Alpha virt. eigenvalues -- 2.36265 2.40226 2.44300 2.46037 2.46391 Alpha virt. eigenvalues -- 2.49499 2.49786 2.50409 2.55760 2.56058 Alpha virt. eigenvalues -- 2.58942 2.60799 2.64849 2.67035 2.67688 Alpha virt. eigenvalues -- 2.68912 2.70291 2.72830 2.73923 2.79834 Alpha virt. eigenvalues -- 2.80001 2.84044 2.85456 2.87170 2.88813 Alpha virt. eigenvalues -- 2.89618 2.92861 2.96822 2.97763 3.00763 Alpha virt. eigenvalues -- 3.02935 3.03836 3.05130 3.06955 3.10432 Alpha virt. eigenvalues -- 3.10844 3.13613 3.15671 3.16723 3.19139 Alpha virt. eigenvalues -- 3.19952 3.22815 3.23778 3.24508 3.26441 Alpha virt. eigenvalues -- 3.27198 3.29183 3.30466 3.32917 3.35951 Alpha virt. eigenvalues -- 3.37138 3.38309 3.39428 3.40613 3.41518 Alpha virt. eigenvalues -- 3.43233 3.43601 3.44984 3.47151 3.49862 Alpha virt. eigenvalues -- 3.52361 3.53149 3.53700 3.55019 3.57828 Alpha virt. eigenvalues -- 3.59462 3.62437 3.63008 3.68174 3.69171 Alpha virt. eigenvalues -- 3.70913 3.74155 3.76563 3.78034 3.80748 Alpha virt. eigenvalues -- 3.81706 3.82295 3.89672 3.96576 3.97701 Alpha virt. eigenvalues -- 4.03161 4.05238 4.11447 4.14761 4.19683 Alpha virt. eigenvalues -- 4.28951 4.31264 4.47910 4.62608 4.71044 Alpha virt. eigenvalues -- 4.86468 4.88659 4.94076 5.05915 5.12233 Alpha virt. eigenvalues -- 5.33167 5.35115 5.64477 5.74168 5.98139 Alpha virt. eigenvalues -- 6.09728 6.12962 6.19488 6.31521 6.38239 Alpha virt. eigenvalues -- 6.63711 6.68183 6.73026 6.82800 6.83251 Alpha virt. eigenvalues -- 6.87385 6.88012 6.92433 6.96470 6.97137 Alpha virt. eigenvalues -- 7.00771 7.09319 7.16868 7.22673 7.29403 Alpha virt. eigenvalues -- 7.36100 7.47620 7.54727 7.85884 23.49727 Alpha virt. eigenvalues -- 23.77218 23.83427 23.86197 23.90555 23.92950 Alpha virt. eigenvalues -- 23.95783 23.99274 24.00630 48.06272 49.80270 Alpha virt. eigenvalues -- 49.87116 49.88998 289.68169 289.75045 290.09041 Alpha virt. eigenvalues -- 1020.94333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.850754 -1.732331 -0.372150 0.135504 -0.182308 0.051146 2 C -1.732331 11.590645 -4.750897 1.933479 -1.367837 1.457774 3 C -0.372150 -4.750897 17.242556 -6.444594 0.809206 -1.899221 4 C 0.135504 1.933479 -6.444594 13.305808 -0.822802 0.002153 5 C -0.182308 -1.367837 0.809206 -0.822802 6.929515 -0.966193 6 C 0.051146 1.457774 -1.899221 0.002153 -0.966193 9.320161 7 C -0.007967 -2.433805 2.033451 -2.810397 1.204357 -1.899801 8 H -0.005863 -0.045160 0.006723 0.007060 0.013178 -0.013187 9 H 0.003851 0.003920 0.000590 0.018070 -0.055175 0.450231 10 O -0.002089 -0.032966 0.009929 0.188691 0.495270 -0.695268 11 C -0.003255 0.019892 -0.159882 -0.017830 -0.097331 0.088553 12 H 0.000003 -0.000188 -0.004465 -0.013140 0.021607 0.004602 13 H -0.000055 0.008854 0.009407 0.033651 -0.053080 0.002821 14 H -0.000144 -0.007934 0.039387 0.000222 -0.033629 -0.001527 15 H 0.004686 0.026843 -0.073047 0.497898 -0.062713 0.002213 16 Br -0.039229 0.029163 0.226138 -0.172073 0.008782 -0.102195 17 H 0.018182 -0.061260 0.380730 -0.037415 -0.006929 -0.024422 18 C 0.108906 -0.044123 0.093982 0.027930 -0.014222 0.037536 19 O -0.106907 0.215268 0.004326 -0.047973 -0.002120 -0.009852 20 O -0.021050 0.034187 -0.065700 -0.005629 0.000305 -0.001636 21 H -0.014884 -0.009918 0.006156 0.000887 -0.000081 0.000473 22 H 0.338102 -0.067182 -0.058831 -0.006737 0.007744 0.030236 23 H 0.456206 -0.110270 0.103518 -0.019381 0.002642 -0.016070 7 8 9 10 11 12 1 C -0.007967 -0.005863 0.003851 -0.002089 -0.003255 0.000003 2 C -2.433805 -0.045160 0.003920 -0.032966 0.019892 -0.000188 3 C 2.033451 0.006723 0.000590 0.009929 -0.159882 -0.004465 4 C -2.810397 0.007060 0.018070 0.188691 -0.017830 -0.013140 5 C 1.204357 0.013178 -0.055175 0.495270 -0.097331 0.021607 6 C -1.899801 -0.013187 0.450231 -0.695268 0.088553 0.004602 7 C 10.060384 0.377041 -0.067938 0.021101 0.018517 0.000316 8 H 0.377041 0.520371 -0.005254 -0.000381 0.000041 -0.000000 9 H -0.067938 -0.005254 0.479763 0.006369 -0.002304 -0.000040 10 O 0.021101 -0.000381 0.006369 8.321451 0.214312 -0.042099 11 C 0.018517 0.000041 -0.002304 0.214312 4.892174 0.411777 12 H 0.000316 -0.000000 -0.000040 -0.042099 0.411777 0.486132 13 H -0.005354 -0.000000 0.000063 -0.025240 0.400059 -0.020412 14 H 0.003946 -0.000002 0.000103 -0.029599 0.401208 -0.020652 15 H -0.018245 0.000071 -0.000145 -0.008271 0.001293 -0.000154 16 Br 0.005845 -0.003362 -0.000273 -0.004602 -0.009709 -0.000303 17 H 0.028876 -0.000384 0.000060 0.000116 0.002524 -0.000003 18 C -0.137142 0.003409 0.000348 -0.000562 -0.000148 0.000000 19 O -0.046138 -0.000242 -0.000035 0.000044 -0.000147 0.000000 20 O 0.028266 -0.000077 -0.000001 0.000001 0.000005 0.000000 21 H 0.000628 0.000008 0.000000 -0.000000 -0.000000 0.000000 22 H 0.104577 0.004962 -0.000027 -0.000006 -0.000002 0.000000 23 H -0.008475 0.000299 0.000006 -0.000011 0.000018 -0.000000 13 14 15 16 17 18 1 C -0.000055 -0.000144 0.004686 -0.039229 0.018182 0.108906 2 C 0.008854 -0.007934 0.026843 0.029163 -0.061260 -0.044123 3 C 0.009407 0.039387 -0.073047 0.226138 0.380730 0.093982 4 C 0.033651 0.000222 0.497898 -0.172073 -0.037415 0.027930 5 C -0.053080 -0.033629 -0.062713 0.008782 -0.006929 -0.014222 6 C 0.002821 -0.001527 0.002213 -0.102195 -0.024422 0.037536 7 C -0.005354 0.003946 -0.018245 0.005845 0.028876 -0.137142 8 H -0.000000 -0.000002 0.000071 -0.003362 -0.000384 0.003409 9 H 0.000063 0.000103 -0.000145 -0.000273 0.000060 0.000348 10 O -0.025240 -0.029599 -0.008271 -0.004602 0.000116 -0.000562 11 C 0.400059 0.401208 0.001293 -0.009709 0.002524 -0.000148 12 H -0.020412 -0.020652 -0.000154 -0.000303 -0.000003 0.000000 13 H 0.538473 -0.044850 0.000550 0.001343 0.000019 0.000072 14 H -0.044850 0.538552 0.000707 -0.000431 0.000075 -0.000064 15 H 0.000550 0.000707 0.468763 -0.002204 -0.011416 0.000757 16 Br 0.001343 -0.000431 -0.002204 34.846126 -0.040602 -0.016017 17 H 0.000019 0.000075 -0.011416 -0.040602 0.580608 -0.008139 18 C 0.000072 -0.000064 0.000757 -0.016017 -0.008139 4.884229 19 O -0.000001 0.000000 -0.000004 0.008341 0.000994 0.431451 20 O -0.000000 0.000000 -0.000002 -0.000487 0.000180 0.304014 21 H 0.000000 -0.000000 0.000000 0.000090 -0.000005 0.002996 22 H -0.000000 0.000000 0.000021 0.000615 -0.000260 -0.012826 23 H -0.000000 0.000000 0.000009 0.013448 0.000056 -0.045285 19 20 21 22 23 1 C -0.106907 -0.021050 -0.014884 0.338102 0.456206 2 C 0.215268 0.034187 -0.009918 -0.067182 -0.110270 3 C 0.004326 -0.065700 0.006156 -0.058831 0.103518 4 C -0.047973 -0.005629 0.000887 -0.006737 -0.019381 5 C -0.002120 0.000305 -0.000081 0.007744 0.002642 6 C -0.009852 -0.001636 0.000473 0.030236 -0.016070 7 C -0.046138 0.028266 0.000628 0.104577 -0.008475 8 H -0.000242 -0.000077 0.000008 0.004962 0.000299 9 H -0.000035 -0.000001 0.000000 -0.000027 0.000006 10 O 0.000044 0.000001 -0.000000 -0.000006 -0.000011 11 C -0.000147 0.000005 -0.000000 -0.000002 0.000018 12 H 0.000000 0.000000 0.000000 0.000000 -0.000000 13 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 14 H 0.000000 0.000000 -0.000000 0.000000 0.000000 15 H -0.000004 -0.000002 0.000000 0.000021 0.000009 16 Br 0.008341 -0.000487 0.000090 0.000615 0.013448 17 H 0.000994 0.000180 -0.000005 -0.000260 0.000056 18 C 0.431451 0.304014 0.002996 -0.012826 -0.045285 19 O 8.028042 -0.088677 0.025618 -0.003590 -0.001736 20 O -0.088677 7.906618 0.274176 0.004299 -0.007303 21 H 0.025618 0.274176 0.398672 -0.000081 0.000207 22 H -0.003590 0.004299 -0.000081 0.502417 -0.022317 23 H -0.001736 -0.007303 0.000207 -0.022317 0.458769 Mulliken charges: 1 1 C -0.479108 2 C 1.343846 3 C -1.137312 4 C 0.246619 5 C 0.171815 6 C 0.181472 7 C -0.452045 8 H 0.140750 9 H 0.167819 10 O -0.416189 11 C -0.159763 12 H 0.177018 13 H 0.153680 14 H 0.154632 15 H 0.172388 16 Br 0.251594 17 H 0.178416 18 C 0.382898 19 O -0.406661 20 O -0.361487 21 H 0.315058 22 H 0.178888 23 H 0.195671 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.104549 2 C 1.343846 3 C -0.958896 4 C 0.419007 5 C 0.171815 6 C 0.349291 7 C -0.311295 10 O -0.416189 11 C 0.325567 16 Br 0.251594 18 C 0.382898 19 O -0.406661 20 O -0.046429 Electronic spatial extent (au): = 3375.9207 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3019 Y= -0.3322 Z= 0.2600 Tot= 2.3402 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0605 YY= -81.4532 ZZ= -75.4015 XY= -1.0134 XZ= -6.2500 YZ= -6.3896 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.5779 YY= -12.8148 ZZ= -6.7631 XY= -1.0134 XZ= -6.2500 YZ= -6.3896 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0388 YYY= 56.7684 ZZZ= 2.9643 XYY= 6.6644 XXY= -13.0852 XXZ= -42.5126 XZZ= 3.8517 YZZ= 7.6148 YYZ= 17.8272 XYZ= 1.1163 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2017.3157 YYYY= -760.4412 ZZZZ= -336.2633 XXXY= 101.4204 XXXZ= 28.9366 YYYX= -8.8799 YYYZ= -11.1308 ZZZX= -0.2812 ZZZY= -13.6860 XXYY= -600.1621 XXZZ= -482.5377 YYZZ= -174.0650 XXYZ= 24.3143 YYXZ= -0.5353 ZZXY= -7.5004 N-N= 1.155885119915D+03 E-N=-9.787002405362D+03 KE= 3.144752080818D+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 -0.001430486 0.002743123 -0.001287272 2 6 -0.079534884 -0.039582242 -0.018610468 3 6 0.016045358 -0.174028475 0.035258255 4 6 -0.067447211 -0.006909264 0.093827405 5 6 0.024737640 -0.002791874 0.034242006 6 6 0.002363709 -0.003841389 -0.006409749 7 6 -0.005698081 -0.001805643 -0.017962950 8 1 0.000651872 0.002787519 0.000596126 9 1 -0.000872461 0.000535406 0.000538548 10 8 -0.007380812 0.000522608 -0.018664380 11 6 0.006243132 0.000348374 0.005174910 12 1 0.000322978 -0.000044268 -0.001058020 13 1 -0.001056044 -0.000810002 0.000033603 14 1 -0.001163694 0.000469929 0.000196402 15 1 0.001772098 0.002810014 -0.001744747 16 35 0.095951582 0.238120489 -0.054585680 17 1 0.013138726 -0.015690839 -0.055036838 18 6 0.003160445 -0.013085746 -0.014816379 19 8 0.000474669 0.005338707 0.007248903 20 8 -0.001862521 0.005902783 0.013500034 21 1 -0.000206758 -0.001407256 -0.001961177 22 1 0.000778358 0.000475504 0.001267336 23 1 0.001012384 -0.000057461 0.000254132 ------------------------------------------------------------------- Cartesian Forces: Max 0.238120489 RMS 0.043271016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.169566581 RMS 0.024366445 Search for a local minimum. Step number 1 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00523 0.00727 0.00929 0.01401 0.02147 Eigenvalues --- 0.02164 0.02189 0.02196 0.02203 0.02217 Eigenvalues --- 0.02253 0.02262 0.02456 0.03260 0.04026 Eigenvalues --- 0.04892 0.05399 0.07111 0.09798 0.10059 Eigenvalues --- 0.10666 0.11718 0.13054 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17599 0.21797 0.21941 0.22076 0.23444 Eigenvalues --- 0.24684 0.24995 0.25000 0.25000 0.25000 Eigenvalues --- 0.30524 0.30689 0.32069 0.34355 0.34359 Eigenvalues --- 0.34369 0.34658 0.34813 0.35093 0.35491 Eigenvalues --- 0.35725 0.36133 0.40642 0.42159 0.42309 Eigenvalues --- 0.45131 0.46083 0.46746 0.48337 0.52894 Eigenvalues --- 0.53351 0.53578 1.04158 RFO step: Lambda=-1.53993603D-01 EMin= 5.22936730D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.04726368 RMS(Int)= 0.00129564 Iteration 2 RMS(Cart)= 0.00132415 RMS(Int)= 0.00078973 Iteration 3 RMS(Cart)= 0.00000664 RMS(Int)= 0.00078972 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00078972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84018 -0.00421 0.00000 -0.00457 -0.00457 2.83561 R2 2.86931 0.00151 0.00000 0.00169 0.00169 2.87100 R3 2.06729 -0.00095 0.00000 -0.00099 -0.00099 2.06630 R4 2.06233 0.00058 0.00000 0.00059 0.00059 2.06292 R5 2.62690 0.03585 0.00000 0.03865 0.03883 2.66573 R6 2.64645 -0.00042 0.00000 -0.00241 -0.00238 2.64407 R7 4.29853 0.09415 0.00000 0.13780 0.13727 4.43581 R8 2.62859 0.09886 0.00000 0.08338 0.08334 2.71192 R9 3.11975 0.16957 0.00000 0.19493 0.19548 3.31523 R10 2.05980 0.01497 0.00000 0.01537 0.01537 2.07517 R11 2.63291 -0.01742 0.00000 -0.01246 -0.01249 2.62043 R12 2.03874 0.00066 0.00000 0.00066 0.00066 2.03941 R13 2.63925 0.00588 0.00000 0.00498 0.00499 2.64424 R14 2.57053 -0.01394 0.00000 -0.01053 -0.01053 2.56000 R15 2.61008 0.00775 0.00000 0.00434 0.00438 2.61446 R16 2.04513 0.00102 0.00000 0.00103 0.00103 2.04616 R17 2.04884 -0.00087 0.00000 -0.00088 -0.00088 2.04796 R18 2.68721 0.00604 0.00000 0.00541 0.00541 2.69263 R19 2.05524 -0.00111 0.00000 -0.00113 -0.00113 2.05411 R20 2.06711 0.00008 0.00000 0.00008 0.00008 2.06720 R21 2.06735 -0.00030 0.00000 -0.00031 -0.00031 2.06704 R22 2.27018 -0.00129 0.00000 -0.00056 -0.00056 2.26963 R23 2.56417 -0.01132 0.00000 -0.00846 -0.00846 2.55572 R24 1.83327 0.00198 0.00000 0.00148 0.00148 1.83476 A1 1.99484 -0.01196 0.00000 -0.01694 -0.01693 1.97791 A2 1.92094 0.00169 0.00000 0.00168 0.00170 1.92264 A3 1.95360 0.00357 0.00000 0.00470 0.00469 1.95829 A4 1.85673 0.00522 0.00000 0.00777 0.00776 1.86448 A5 1.87941 0.00349 0.00000 0.00419 0.00418 1.88359 A6 1.85027 -0.00120 0.00000 -0.00009 -0.00012 1.85016 A7 2.15563 0.01156 0.00000 0.00740 0.00726 2.16288 A8 2.09782 -0.00692 0.00000 -0.01257 -0.01250 2.08532 A9 1.78515 -0.03864 0.00000 -0.03944 -0.03887 1.74627 A10 2.02974 -0.00466 0.00000 0.00514 0.00513 2.03487 A11 2.08392 0.02866 0.00000 0.03721 0.03672 2.12065 A12 2.14498 -0.02913 0.00000 -0.04020 -0.03960 2.10538 A13 2.26194 -0.02643 0.00000 -0.05606 -0.05679 2.20514 A14 1.74859 0.06122 0.00000 0.06462 0.06346 1.81205 A15 1.47947 0.05450 0.00000 0.09501 0.09480 1.57427 A16 2.11369 0.00540 0.00000 -0.00254 -0.00885 2.10485 A17 2.07942 0.01502 0.00000 0.02401 0.02378 2.10321 A18 2.08387 -0.00996 0.00000 -0.01603 -0.01592 2.06795 A19 2.11989 -0.00506 0.00000 -0.00798 -0.00787 2.11203 A20 2.08576 -0.01116 0.00000 -0.01407 -0.01425 2.07151 A21 2.16873 0.01262 0.00000 0.01601 0.01610 2.18483 A22 2.02870 -0.00145 0.00000 -0.00194 -0.00185 2.02685 A23 2.08933 0.01526 0.00000 0.01463 0.01452 2.10385 A24 2.07683 -0.00768 0.00000 -0.00740 -0.00734 2.06949 A25 2.11703 -0.00758 0.00000 -0.00724 -0.00718 2.10984 A26 2.13713 0.01469 0.00000 0.01050 0.01041 2.14754 A27 2.06970 -0.00715 0.00000 -0.00495 -0.00491 2.06479 A28 2.07635 -0.00755 0.00000 -0.00555 -0.00551 2.07084 A29 2.06894 0.00264 0.00000 0.00337 0.00337 2.07231 A30 1.84669 -0.00005 0.00000 -0.00021 -0.00021 1.84648 A31 1.94196 -0.00100 0.00000 -0.00158 -0.00158 1.94038 A32 1.94258 -0.00071 0.00000 -0.00110 -0.00110 1.94148 A33 1.90941 -0.00001 0.00000 -0.00015 -0.00015 1.90926 A34 1.90893 0.00001 0.00000 -0.00008 -0.00008 1.90884 A35 1.91292 0.00170 0.00000 0.00302 0.00302 1.91594 A36 2.21088 -0.00772 0.00000 -0.00984 -0.00985 2.20103 A37 1.93109 -0.00429 0.00000 -0.00546 -0.00546 1.92563 A38 2.14093 0.01202 0.00000 0.01535 0.01535 2.15627 A39 1.86352 0.00234 0.00000 0.00384 0.00384 1.86736 D1 1.42410 -0.00956 0.00000 -0.01066 -0.01046 1.41364 D2 -1.71496 0.00136 0.00000 0.00346 0.00369 -1.71127 D3 2.21082 0.00594 0.00000 0.00142 0.00097 2.21179 D4 -2.77125 -0.00970 0.00000 -0.01088 -0.01067 -2.78192 D5 0.37287 0.00122 0.00000 0.00324 0.00348 0.37635 D6 -1.98453 0.00580 0.00000 0.00120 0.00076 -1.98377 D7 -0.71836 -0.00788 0.00000 -0.00698 -0.00677 -0.72513 D8 2.42576 0.00304 0.00000 0.00714 0.00738 2.43314 D9 0.06836 0.00762 0.00000 0.00510 0.00466 0.07302 D10 0.18738 -0.00113 0.00000 -0.00308 -0.00309 0.18429 D11 -2.97955 -0.00043 0.00000 -0.00103 -0.00104 -2.98059 D12 -1.93614 0.00049 0.00000 -0.00017 -0.00015 -1.93629 D13 1.18011 0.00118 0.00000 0.00188 0.00190 1.18201 D14 2.36962 -0.00221 0.00000 -0.00566 -0.00567 2.36395 D15 -0.79731 -0.00151 0.00000 -0.00361 -0.00362 -0.80093 D16 -3.13851 -0.00062 0.00000 0.00846 0.00877 -3.12974 D17 -1.16254 0.02837 0.00000 0.06091 0.05994 -1.10260 D18 0.00064 -0.01115 0.00000 -0.00517 -0.00503 -0.00438 D19 1.97662 0.01784 0.00000 0.04727 0.04614 2.02276 D20 3.13749 0.00280 0.00000 -0.00376 -0.00395 3.13354 D21 -0.00007 0.00352 0.00000 -0.00202 -0.00206 -0.00212 D22 -0.00175 0.01293 0.00000 0.00937 0.00917 0.00743 D23 -3.13931 0.01365 0.00000 0.01111 0.01107 -3.12824 D24 -0.91834 -0.03503 0.00000 -0.03945 -0.03969 -0.95803 D25 2.22728 -0.03431 0.00000 -0.03771 -0.03779 2.18949 D26 0.00144 0.00353 0.00000 -0.00144 -0.00138 0.00006 D27 -3.14123 0.00412 0.00000 -0.00006 0.00014 -3.14109 D28 1.82737 -0.00591 0.00000 0.00179 -0.00111 1.82626 D29 -1.31530 -0.00532 0.00000 0.00316 0.00041 -1.31489 D30 -2.34910 0.00802 0.00000 0.01391 0.01576 -2.33334 D31 0.79142 0.00861 0.00000 0.01529 0.01728 0.80870 D32 -0.00246 0.00297 0.00000 0.00427 0.00406 0.00160 D33 -3.14147 0.00061 0.00000 0.00227 0.00224 -3.13923 D34 3.14023 0.00237 0.00000 0.00286 0.00251 -3.14045 D35 0.00122 0.00001 0.00000 0.00087 0.00068 0.00190 D36 0.00142 -0.00123 0.00000 -0.00027 -0.00018 0.00124 D37 -3.14079 -0.00464 0.00000 -0.00378 -0.00369 3.13871 D38 3.14063 0.00098 0.00000 0.00159 0.00151 -3.14105 D39 -0.00158 -0.00244 0.00000 -0.00191 -0.00200 -0.00358 D40 -0.01452 0.00108 0.00000 0.00079 0.00071 -0.01381 D41 3.12958 -0.00120 0.00000 -0.00113 -0.00106 3.12853 D42 0.00074 -0.00706 0.00000 -0.00684 -0.00676 -0.00602 D43 3.13829 -0.00778 0.00000 -0.00858 -0.00866 3.12963 D44 -3.14022 -0.00357 0.00000 -0.00325 -0.00317 3.13980 D45 -0.00268 -0.00429 0.00000 -0.00499 -0.00507 -0.00774 D46 -3.13362 0.00009 0.00000 0.00022 0.00022 -3.13341 D47 -1.06143 -0.00048 0.00000 -0.00094 -0.00094 -1.06237 D48 1.07762 0.00049 0.00000 0.00103 0.00103 1.07865 D49 -3.11779 0.00033 0.00000 0.00068 0.00067 -3.11712 D50 -0.00034 0.00067 0.00000 0.00222 0.00223 0.00190 Item Value Threshold Converged? Maximum Force 0.169567 0.000450 NO RMS Force 0.024366 0.000300 NO Maximum Displacement 0.233145 0.001800 NO RMS Displacement 0.047664 0.001200 NO Predicted change in Energy=-6.653303D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013139 0.009517 -0.011492 2 6 0 0.017796 0.011051 1.488728 3 6 0 1.204296 0.010216 2.251702 4 6 0 1.151395 -0.002839 3.685756 5 6 0 -0.068461 -0.014925 4.345044 6 6 0 -1.243038 -0.016089 3.584566 7 6 0 -1.185631 -0.006852 2.202275 8 1 0 -2.114156 -0.019424 1.643562 9 1 0 -2.194503 -0.028279 4.101273 10 8 0 -0.228621 -0.025119 5.690200 11 6 0 0.931006 -0.040830 6.518023 12 1 0 0.564033 -0.055304 7.541092 13 1 0 1.534430 -0.934900 6.335908 14 1 0 1.540137 0.854507 6.363755 15 1 0 2.080323 -0.002585 4.235101 16 35 0 1.641529 1.664241 1.863438 17 1 0 1.966499 -0.780132 2.268804 18 6 0 0.190856 -1.369302 -0.615985 19 8 0 0.186925 -2.411491 -0.019066 20 8 0 0.354157 -1.275733 -1.955252 21 1 0 0.457363 -2.180363 -2.292392 22 1 0 -0.980977 0.371757 -0.368813 23 1 0 0.735555 0.678374 -0.440204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500540 0.000000 3 C 2.569863 1.410643 0.000000 4 C 3.876330 2.472280 1.435088 0.000000 5 C 4.356956 2.857736 2.450025 1.386671 0.000000 6 C 3.800649 2.446012 2.786873 2.396607 1.399272 7 C 2.505148 1.399180 2.390499 2.768108 2.416525 8 H 2.674755 2.137784 3.373846 3.851579 3.388643 9 H 4.655600 3.423624 3.869655 3.371696 2.140014 10 O 5.705868 4.208847 3.725288 2.433667 1.354695 11 C 6.597614 5.111795 4.275370 2.841083 2.391953 12 H 7.574883 6.077325 5.328402 3.900174 3.258281 13 H 6.601241 5.166251 4.205112 2.835270 2.716459 14 H 6.615924 5.176372 4.211246 2.838634 2.723728 15 H 4.734584 3.434642 2.168285 1.079207 2.151630 16 Br 2.998566 2.347329 1.754343 2.517981 3.449933 17 H 3.121260 2.243197 1.098133 1.810064 3.006223 18 C 1.519265 2.522923 3.339725 4.614632 5.149116 19 O 2.429272 2.858454 3.472190 4.522998 4.985399 20 O 2.359020 3.691876 4.480498 5.837535 6.439097 21 H 3.196788 4.392310 5.099544 6.400121 7.001512 22 H 1.093438 2.139654 3.431214 4.596397 4.816914 23 H 1.091653 2.163626 2.812919 4.202442 4.901603 6 7 8 9 10 6 C 0.000000 7 C 1.383513 0.000000 8 H 2.127523 1.083733 0.000000 9 H 1.082784 2.150459 2.459040 0.000000 10 O 2.337268 3.616881 4.464366 2.527725 0.000000 11 C 3.651336 4.806973 5.747508 3.950904 1.424876 12 H 4.349844 5.618419 6.477256 4.409377 2.013705 13 H 4.016022 5.034573 6.014017 4.440777 2.086382 14 H 4.028386 5.048730 6.033062 4.454849 2.087085 15 H 3.386460 3.846928 4.930519 4.276998 2.729293 16 Br 3.755864 3.301544 4.121679 4.752649 4.582085 17 H 3.551918 3.246277 4.197780 4.608380 4.134556 18 C 4.640244 3.419586 3.498686 5.453512 6.461483 19 O 4.557292 3.549726 3.712316 5.322414 6.201868 20 O 5.901467 4.611511 4.541182 6.688295 7.768951 21 H 6.489536 5.256007 5.174370 7.248642 8.296833 22 H 3.980993 2.606861 2.342386 4.649123 6.118431 23 H 4.538268 3.338141 3.598590 5.450652 6.245510 11 12 13 14 15 11 C 0.000000 12 H 1.086990 0.000000 13 H 1.093914 1.779839 0.000000 14 H 1.093832 1.779510 1.789632 0.000000 15 H 2.556193 3.637511 2.362329 2.357451 0.000000 16 Br 5.007721 6.029394 5.173973 4.573708 2.931832 17 H 4.435615 5.503572 4.092917 4.429724 2.117513 18 C 7.294294 8.270656 7.093850 7.448668 5.382475 19 O 6.993370 7.927787 6.661966 7.296460 5.242683 20 O 8.582198 9.576744 8.381679 8.668930 6.551414 21 H 9.078841 10.061047 8.784009 9.236435 7.069999 22 H 7.159219 8.070690 7.279280 7.205314 5.541455 23 H 6.998027 8.016782 7.011173 6.853630 4.912290 16 17 18 19 20 16 Br 0.000000 17 H 2.498978 0.000000 18 C 4.177843 3.438319 0.000000 19 O 4.719247 3.326044 1.201036 0.000000 20 O 4.988303 4.548397 1.352427 2.250940 0.000000 21 H 5.783957 5.004263 1.881273 2.300993 0.970912 22 H 3.678450 4.119647 2.113190 3.038550 2.648318 23 H 2.664487 3.313788 2.126163 3.166326 2.501872 21 22 23 21 H 0.000000 22 H 3.504610 0.000000 23 H 3.417655 1.745162 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 -2.164149 -0.095886 0.593325 2 6 0 -0.692898 -0.330277 0.414158 3 6 0 0.084249 0.278182 -0.593677 4 6 0 1.485684 -0.008310 -0.709358 5 6 0 2.098930 -0.888987 0.168818 6 6 0 1.324131 -1.491974 1.165840 7 6 0 -0.027219 -1.214386 1.270270 8 1 0 -0.600405 -1.707171 2.046865 9 1 0 1.804332 -2.181417 1.848846 10 8 0 3.411136 -1.224970 0.148027 11 6 0 4.248223 -0.655621 -0.854668 12 1 0 5.238783 -1.068923 -0.682854 13 1 0 3.908188 -0.931985 -1.856988 14 1 0 4.289131 0.433763 -0.765018 15 1 0 2.047266 0.476908 -1.492861 16 35 0 0.041440 1.879851 0.120846 17 1 0 -0.036105 0.146065 -1.677170 18 6 0 -3.023840 -0.919483 -0.350490 19 8 0 -2.644866 -1.819448 -1.049724 20 8 0 -4.313725 -0.518854 -0.281546 21 1 0 -4.820254 -1.088380 -0.882995 22 1 0 -2.466911 -0.361036 1.610004 23 1 0 -2.433449 0.953995 0.463199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9257345 0.3907630 0.3096965 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 1138.1515111095 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= 1.14D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262041/Gau-394145.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999895 0.006979 0.002053 -0.012564 Ang= 1.66 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) = -3148.61350862 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0014 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 0.000326164 0.001215076 -0.002229653 2 6 -0.060682987 -0.029700061 -0.010576545 3 6 0.020090022 -0.094433119 0.044748353 4 6 -0.044614243 0.000314001 0.049868662 5 6 0.024757528 -0.001030184 0.024565758 6 6 -0.000982747 -0.003278214 -0.008957342 7 6 -0.005334277 -0.000216010 -0.012940014 8 1 0.000211922 0.002664364 0.000625574 9 1 -0.001064540 0.000234486 0.000185330 10 8 -0.005962283 -0.000004249 -0.016542484 11 6 0.005955817 0.000196014 0.004531589 12 1 -0.000059692 -0.000032670 -0.000814202 13 1 -0.001119835 -0.000371246 -0.000223787 14 1 -0.001146944 0.000248659 -0.000187234 15 1 0.002084416 0.001569412 -0.002188236 16 35 0.060498298 0.129052236 -0.030623342 17 1 0.005026926 -0.002160960 -0.042709305 18 6 0.001609269 -0.008617199 -0.012223074 19 8 0.000991850 0.003476442 0.005337681 20 8 -0.001178845 0.002774795 0.010883954 21 1 -0.000191099 -0.000881590 -0.001982383 22 1 0.000487133 0.000108154 0.001049279 23 1 0.000298146 -0.001128136 0.000401421 ------------------------------------------------------------------- Cartesian Forces: Max 0.129052236 RMS 0.025788377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088240111 RMS 0.013643973 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.12D-02 DEPred=-6.65D-02 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 5.0454D-01 9.4888D-01 Trust test= 9.20D-01 RLast= 3.16D-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)= 0.08642158 RMS(Int)= 0.01799395 Iteration 2 RMS(Cart)= 0.01411560 RMS(Int)= 0.00442224 Iteration 3 RMS(Cart)= 0.00016774 RMS(Int)= 0.00442040 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00442040 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00442040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83561 -0.00128 -0.00913 0.00000 -0.00913 2.82647 R2 2.87100 0.00231 0.00338 0.00000 0.00338 2.87438 R3 2.06630 -0.00074 -0.00198 0.00000 -0.00198 2.06432 R4 2.06292 -0.00064 0.00119 0.00000 0.00119 2.06411 R5 2.66573 0.02837 0.07766 0.00000 0.07685 2.74257 R6 2.64407 -0.00373 -0.00476 0.00000 -0.00472 2.63935 R7 4.43581 0.06075 0.27455 0.00000 0.27353 4.70933 R8 2.71192 0.04869 0.16668 0.00000 0.16631 2.87823 R9 3.31523 0.08824 0.39096 0.00000 0.39258 3.70781 R10 2.07517 0.00438 0.03074 0.00000 0.03074 2.10591 R11 2.62043 -0.01468 -0.02497 0.00000 -0.02496 2.59546 R12 2.03941 0.00068 0.00133 0.00000 0.00133 2.04073 R13 2.64424 0.01086 0.00997 0.00000 0.01036 2.65460 R14 2.56000 -0.01287 -0.02105 0.00000 -0.02105 2.53895 R15 2.61446 0.00232 0.00876 0.00000 0.00913 2.62359 R16 2.04616 0.00102 0.00206 0.00000 0.00206 2.04823 R17 2.04796 -0.00054 -0.00177 0.00000 -0.00177 2.04619 R18 2.69263 0.00487 0.01082 0.00000 0.01082 2.70345 R19 2.05411 -0.00075 -0.00226 0.00000 -0.00226 2.05186 R20 2.06720 -0.00028 0.00017 0.00000 0.00017 2.06736 R21 2.06704 -0.00041 -0.00061 0.00000 -0.00061 2.06643 R22 2.26963 -0.00037 -0.00111 0.00000 -0.00111 2.26852 R23 2.55572 -0.00885 -0.01692 0.00000 -0.01692 2.53880 R24 1.83476 0.00149 0.00297 0.00000 0.00297 1.83773 A1 1.97791 -0.00944 -0.03386 0.00000 -0.03384 1.94407 A2 1.92264 0.00114 0.00340 0.00000 0.00349 1.92613 A3 1.95829 0.00325 0.00939 0.00000 0.00936 1.96765 A4 1.86448 0.00403 0.01551 0.00000 0.01542 1.87991 A5 1.88359 0.00243 0.00836 0.00000 0.00831 1.89190 A6 1.85016 -0.00081 -0.00024 0.00000 -0.00041 1.84975 A7 2.16288 0.00304 0.01452 0.00000 0.01274 2.17562 A8 2.08532 -0.00369 -0.02500 0.00000 -0.02406 2.06126 A9 1.74627 -0.01831 -0.07775 0.00000 -0.07291 1.67337 A10 2.03487 0.00058 0.01026 0.00000 0.01060 2.04547 A11 2.12065 0.01535 0.07345 0.00000 0.06873 2.18938 A12 2.10538 -0.01594 -0.07921 0.00000 -0.07520 2.03018 A13 2.20514 -0.02166 -0.11358 0.00000 -0.11369 2.09145 A14 1.81205 0.02769 0.12692 0.00000 0.11623 1.92828 A15 1.57427 0.03790 0.18960 0.00000 0.18405 1.75832 A16 2.10485 -0.00351 -0.01769 0.00000 -0.05263 2.05221 A17 2.10321 0.00724 0.04757 0.00000 0.04578 2.14898 A18 2.06795 -0.00664 -0.03184 0.00000 -0.03094 2.03702 A19 2.11203 -0.00060 -0.01573 0.00000 -0.01485 2.09718 A20 2.07151 -0.00520 -0.02850 0.00000 -0.02952 2.04199 A21 2.18483 0.00809 0.03221 0.00000 0.03271 2.21754 A22 2.02685 -0.00289 -0.00370 0.00000 -0.00319 2.02365 A23 2.10385 0.00987 0.02903 0.00000 0.02834 2.13219 A24 2.06949 -0.00459 -0.01468 0.00000 -0.01435 2.05513 A25 2.10984 -0.00528 -0.01436 0.00000 -0.01404 2.09581 A26 2.14754 0.00342 0.02082 0.00000 0.01978 2.16732 A27 2.06479 -0.00128 -0.00981 0.00000 -0.00930 2.05549 A28 2.07084 -0.00214 -0.01102 0.00000 -0.01051 2.06032 A29 2.07231 0.00105 0.00673 0.00000 0.00673 2.07904 A30 1.84648 -0.00029 -0.00043 0.00000 -0.00043 1.84605 A31 1.94038 -0.00108 -0.00317 0.00000 -0.00317 1.93721 A32 1.94148 -0.00096 -0.00220 0.00000 -0.00220 1.93927 A33 1.90926 0.00036 -0.00031 0.00000 -0.00031 1.90895 A34 1.90884 0.00041 -0.00017 0.00000 -0.00017 1.90867 A35 1.91594 0.00152 0.00604 0.00000 0.00603 1.92197 A36 2.20103 -0.00616 -0.01969 0.00000 -0.01969 2.18134 A37 1.92563 -0.00154 -0.01092 0.00000 -0.01092 1.91471 A38 2.15627 0.00771 0.03069 0.00000 0.03069 2.18696 A39 1.86736 0.00277 0.00769 0.00000 0.00769 1.87505 D1 1.41364 -0.00402 -0.02092 0.00000 -0.02011 1.39353 D2 -1.71127 0.00158 0.00738 0.00000 0.00844 -1.70283 D3 2.21179 0.00089 0.00195 0.00000 -0.00004 2.21176 D4 -2.78192 -0.00437 -0.02134 0.00000 -0.02047 -2.80239 D5 0.37635 0.00123 0.00696 0.00000 0.00808 0.38443 D6 -1.98377 0.00054 0.00152 0.00000 -0.00040 -1.98417 D7 -0.72513 -0.00259 -0.01354 0.00000 -0.01268 -0.73780 D8 2.43314 0.00301 0.01476 0.00000 0.01587 2.44901 D9 0.07302 0.00232 0.00933 0.00000 0.00739 0.08042 D10 0.18429 -0.00135 -0.00618 0.00000 -0.00624 0.17805 D11 -2.98059 -0.00064 -0.00209 0.00000 -0.00219 -2.98278 D12 -1.93629 0.00029 -0.00029 0.00000 -0.00014 -1.93643 D13 1.18201 0.00099 0.00380 0.00000 0.00391 1.18593 D14 2.36395 -0.00188 -0.01134 0.00000 -0.01137 2.35259 D15 -0.80093 -0.00117 -0.00724 0.00000 -0.00732 -0.80824 D16 -3.12974 0.00053 0.01754 0.00000 0.01917 -3.11057 D17 -1.10260 0.02164 0.11988 0.00000 0.11368 -0.98892 D18 -0.00438 -0.00496 -0.01006 0.00000 -0.00945 -0.01383 D19 2.02276 0.01615 0.09228 0.00000 0.08507 2.10782 D20 3.13354 0.00053 -0.00790 0.00000 -0.00900 3.12455 D21 -0.00212 0.00066 -0.00411 0.00000 -0.00449 -0.00661 D22 0.00743 0.00569 0.01835 0.00000 0.01735 0.02478 D23 -3.12824 0.00583 0.02213 0.00000 0.02186 -3.10638 D24 -0.95803 -0.01621 -0.07937 0.00000 -0.07996 -1.03799 D25 2.18949 -0.01607 -0.07559 0.00000 -0.07545 2.11404 D26 0.00006 0.00157 -0.00276 0.00000 -0.00221 -0.00216 D27 -3.14109 0.00144 0.00029 0.00000 0.00147 -3.13962 D28 1.82626 -0.00416 -0.00222 0.00000 -0.01734 1.80891 D29 -1.31489 -0.00429 0.00082 0.00000 -0.01366 -1.32855 D30 -2.33334 0.00754 0.03151 0.00000 0.04123 -2.29211 D31 0.80870 0.00741 0.03456 0.00000 0.04491 0.85361 D32 0.00160 0.00144 0.00813 0.00000 0.00694 0.00854 D33 -3.13923 0.00004 0.00447 0.00000 0.00420 -3.13503 D34 -3.14045 0.00157 0.00501 0.00000 0.00313 -3.13732 D35 0.00190 0.00018 0.00136 0.00000 0.00039 0.00230 D36 0.00124 -0.00088 -0.00036 0.00000 0.00007 0.00131 D37 3.13871 -0.00212 -0.00738 0.00000 -0.00686 3.13185 D38 -3.14105 0.00039 0.00303 0.00000 0.00252 -3.13853 D39 -0.00358 -0.00085 -0.00400 0.00000 -0.00441 -0.00799 D40 -0.01381 0.00075 0.00142 0.00000 0.00100 -0.01281 D41 3.12853 -0.00061 -0.00211 0.00000 -0.00169 3.12683 D42 -0.00602 -0.00288 -0.01352 0.00000 -0.01301 -0.01902 D43 3.12963 -0.00301 -0.01732 0.00000 -0.01752 3.11211 D44 3.13980 -0.00161 -0.00634 0.00000 -0.00592 3.13388 D45 -0.00774 -0.00174 -0.01013 0.00000 -0.01044 -0.01818 D46 -3.13341 0.00005 0.00043 0.00000 0.00043 -3.13298 D47 -1.06237 -0.00027 -0.00189 0.00000 -0.00188 -1.06426 D48 1.07865 0.00025 0.00207 0.00000 0.00207 1.08072 D49 -3.11712 0.00020 0.00134 0.00000 0.00127 -3.11585 D50 0.00190 0.00067 0.00447 0.00000 0.00453 0.00643 Item Value Threshold Converged? Maximum Force 0.088240 0.000450 NO RMS Force 0.013644 0.000300 NO Maximum Displacement 0.485240 0.001800 NO RMS Displacement 0.093380 0.001200 NO Predicted change in Energy=-2.286073D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036869 0.027969 -0.030770 2 6 0 0.052650 0.034814 1.462239 3 6 0 1.293728 0.031323 2.214573 4 6 0 1.163670 -0.002780 3.731723 5 6 0 -0.046397 -0.026761 4.380997 6 6 0 -1.200134 -0.029376 3.579614 7 6 0 -1.136844 -0.010379 2.192844 8 1 0 -2.067471 -0.041901 1.640221 9 1 0 -2.161579 -0.057545 4.079227 10 8 0 -0.252617 -0.050311 5.708421 11 6 0 0.875487 -0.067712 6.588024 12 1 0 0.465613 -0.094186 7.593138 13 1 0 1.488021 -0.958875 6.422277 14 1 0 1.482640 0.833766 6.467783 15 1 0 2.083278 -0.003648 4.297872 16 35 0 1.769784 1.835097 1.606660 17 1 0 2.038507 -0.781466 2.051583 18 6 0 0.171136 -1.370168 -0.592511 19 8 0 0.207981 -2.376172 0.061456 20 8 0 0.282657 -1.309030 -1.929952 21 1 0 0.390355 -2.219152 -2.255224 22 1 0 -1.021684 0.372871 -0.354037 23 1 0 0.685861 0.699115 -0.500133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495706 0.000000 3 C 2.609993 1.451308 0.000000 4 C 3.949505 2.527120 1.523096 0.000000 5 C 4.412116 2.921087 2.548078 1.373460 0.000000 6 C 3.793592 2.461069 2.843654 2.368842 1.404753 7 C 2.481104 1.396683 2.431028 2.767773 2.444863 8 H 2.630672 2.128961 3.410704 3.849179 3.405411 9 H 4.627502 3.429280 3.927338 3.343806 2.136822 10 O 5.743778 4.257992 3.821626 2.432173 1.343554 11 C 6.682064 5.192422 4.394520 2.871536 2.392178 12 H 7.641425 6.146145 5.443390 3.925069 3.253391 13 H 6.703802 5.258297 4.327010 2.873744 2.718474 14 H 6.722306 5.266751 4.332366 2.878815 2.726378 15 H 4.820079 3.487942 2.228171 1.079909 2.131421 16 Br 3.034944 2.492072 1.962087 2.874205 3.802890 17 H 3.049354 2.226492 1.114400 2.048063 3.215987 18 C 1.521054 2.491990 3.332283 4.642614 5.156340 19 O 2.418336 2.792700 3.407461 4.474057 4.923705 20 O 2.344473 3.655924 4.471677 5.876821 6.448299 21 H 3.190654 4.360498 5.085254 6.430696 7.002625 22 H 1.092391 2.137132 3.474988 4.648689 4.850921 23 H 1.092282 2.166370 2.860958 4.316198 4.988841 6 7 8 9 10 6 C 0.000000 7 C 1.388343 0.000000 8 H 2.124541 1.082798 0.000000 9 H 1.083875 2.147265 2.440871 0.000000 10 O 2.330247 3.625291 4.454663 2.509674 0.000000 11 C 3.655161 4.834291 5.756945 3.939281 1.430602 12 H 4.345951 5.633655 6.469658 4.387602 2.017408 13 H 4.021304 5.067314 6.029132 4.429657 2.089234 14 H 4.035320 5.084228 6.056025 4.447468 2.090297 15 H 3.361152 3.847125 4.928822 4.250826 2.729144 16 Br 4.023582 3.492546 4.271858 5.015107 4.946647 17 H 3.659140 3.270686 4.192282 4.719759 4.376791 18 C 4.591811 3.364230 3.429395 5.384206 6.451615 19 O 4.457317 3.456639 3.622016 5.208967 6.124540 20 O 5.847349 4.549607 4.458122 6.606870 7.759873 21 H 6.431960 5.195799 5.094686 7.163113 8.278703 22 H 3.958188 2.578128 2.289710 4.597657 6.125679 23 H 4.553242 3.328328 3.565257 5.445273 6.323649 11 12 13 14 15 11 C 0.000000 12 H 1.085796 0.000000 13 H 1.094002 1.778741 0.000000 14 H 1.093506 1.778163 1.793227 0.000000 15 H 2.589915 3.672032 2.404140 2.402195 0.000000 16 Br 5.406888 6.423466 5.574570 4.971481 3.274428 17 H 4.737231 5.801309 4.408795 4.735059 2.377566 18 C 7.331615 8.289734 7.149168 7.511665 5.425818 19 O 6.954900 7.874013 6.641331 7.278014 5.205077 20 O 8.628338 9.602008 8.446019 8.749484 6.613020 21 H 9.114114 10.075286 8.836979 9.306140 7.121623 22 H 7.210102 8.098628 7.347829 7.281572 5.605605 23 H 7.132037 8.135040 7.163251 7.014616 5.046533 16 17 18 19 20 16 Br 0.000000 17 H 2.667690 0.000000 18 C 4.203064 3.290117 0.000000 19 O 4.749912 3.139190 1.200447 0.000000 20 O 4.960312 4.383371 1.343474 2.260547 0.000000 21 H 5.766620 4.830314 1.879746 2.329146 0.972483 22 H 3.711432 4.060082 2.125529 3.040057 2.648321 23 H 2.627531 3.245463 2.134340 3.162458 2.497919 21 22 23 21 H 0.000000 22 H 3.510976 0.000000 23 H 3.418180 1.744560 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 -2.125687 -0.245694 0.608769 2 6 0 -0.649996 -0.375671 0.402428 3 6 0 0.095612 0.276753 -0.658094 4 6 0 1.588129 -0.021289 -0.716298 5 6 0 2.222397 -0.854455 0.172483 6 6 0 1.427616 -1.452624 1.164373 7 6 0 0.061303 -1.223392 1.254570 8 1 0 -0.491796 -1.740915 2.028329 9 1 0 1.914074 -2.119709 1.866613 10 8 0 3.529019 -1.166185 0.198917 11 6 0 4.397826 -0.609183 -0.791813 12 1 0 5.385172 -1.005481 -0.574909 13 1 0 4.095421 -0.918257 -1.796733 14 1 0 4.422590 0.482021 -0.725359 15 1 0 2.149456 0.462389 -1.501901 16 35 0 -0.219487 2.059914 0.097443 17 1 0 -0.191389 0.108931 -1.721745 18 6 0 -2.900014 -1.147747 -0.340086 19 8 0 -2.412503 -1.999351 -1.031589 20 8 0 -4.210855 -0.862473 -0.267710 21 1 0 -4.675086 -1.471552 -0.867073 22 1 0 -2.393165 -0.529174 1.629266 23 1 0 -2.481656 0.778651 0.478068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8139644 0.3897926 0.2949797 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 1107.8264387072 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-1704971/262041/Gau-394145.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999438 0.010079 0.003864 -0.031727 Ang= 3.84 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) = -3148.65741640 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003910918 -0.000618362 -0.003502003 2 6 -0.032149401 -0.015493755 0.003503042 3 6 0.003868334 -0.023564325 0.043231172 4 6 -0.000895244 0.008967716 -0.008991238 5 6 0.017549148 0.001654194 0.005909925 6 6 -0.006171469 -0.002689311 -0.011572871 7 6 -0.003968317 0.001786202 -0.005016608 8 1 -0.000581115 0.002531098 0.000731815 9 1 -0.001294726 -0.000183450 -0.000460567 10 8 -0.002767244 -0.000675937 -0.010753789 11 6 0.005417408 -0.000094175 0.003219428 12 1 -0.000762624 -0.000032149 -0.000349882 13 1 -0.001182451 0.000356658 -0.000610398 14 1 -0.001051128 -0.000121188 -0.000810484 15 1 0.002671983 -0.000262377 -0.002505562 16 35 0.022179691 0.019120670 0.006388418 17 1 -0.004653937 0.016397054 -0.018108772 18 6 -0.001200806 0.000422128 -0.007216412 19 8 0.001971244 -0.000668882 0.001863259 20 8 0.000063664 -0.003511886 0.005547906 21 1 -0.000200880 0.000119456 -0.002070279 22 1 -0.000080472 -0.000590713 0.000721917 23 1 -0.000672575 -0.002848667 0.000851983 ------------------------------------------------------------------- Cartesian Forces: Max 0.043231172 RMS 0.009563337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025665514 RMS 0.005435497 Search for a local minimum. Step number 3 out of a maximum of 123 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 --- 0.00523 0.00727 0.00962 0.01401 0.02149 Eigenvalues --- 0.02166 0.02190 0.02197 0.02206 0.02217 Eigenvalues --- 0.02253 0.02262 0.02554 0.03410 0.04293 Eigenvalues --- 0.05409 0.05444 0.06847 0.09373 0.10088 Eigenvalues --- 0.10696 0.11680 0.12759 0.15904 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16627 0.19685 0.21845 0.22477 0.23628 Eigenvalues --- 0.24824 0.24964 0.24999 0.25000 0.25110 Eigenvalues --- 0.26900 0.30558 0.32097 0.34355 0.34359 Eigenvalues --- 0.34370 0.34661 0.35088 0.35098 0.35492 Eigenvalues --- 0.35726 0.36134 0.40542 0.42149 0.42405 Eigenvalues --- 0.45627 0.46182 0.46802 0.48812 0.52874 Eigenvalues --- 0.53350 0.53553 1.04162 RFO step: Lambda=-2.19388535D-02 EMin= 5.22905567D-03 Quartic linear search produced a step of 0.14996. Iteration 1 RMS(Cart)= 0.08636726 RMS(Int)= 0.00664472 Iteration 2 RMS(Cart)= 0.00861479 RMS(Int)= 0.00081261 Iteration 3 RMS(Cart)= 0.00005839 RMS(Int)= 0.00081076 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00081076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82647 0.00361 -0.00137 0.01164 0.01027 2.83675 R2 2.87438 0.00412 0.00051 0.01344 0.01395 2.88832 R3 2.06432 -0.00033 -0.00030 -0.00087 -0.00117 2.06315 R4 2.06411 -0.00256 0.00018 -0.00748 -0.00730 2.05681 R5 2.74257 0.00923 0.01152 0.01917 0.03049 2.77307 R6 2.63935 -0.00782 -0.00071 -0.01684 -0.01744 2.62191 R7 4.70933 0.02567 0.04102 0.23738 0.27740 4.98674 R8 2.87823 -0.02154 0.02494 -0.05425 -0.02937 2.84887 R9 3.70781 0.00166 0.05887 0.00389 0.06429 3.77210 R10 2.10591 -0.01242 0.00461 -0.03709 -0.03248 2.07343 R11 2.59546 -0.00660 -0.00374 -0.01326 -0.01711 2.57835 R12 2.04073 0.00096 0.00020 0.00267 0.00287 2.04360 R13 2.65460 0.01574 0.00155 0.03596 0.03745 2.69204 R14 2.53895 -0.00913 -0.00316 -0.01671 -0.01987 2.51908 R15 2.62359 -0.00614 0.00137 -0.01135 -0.00994 2.61365 R16 2.04823 0.00094 0.00031 0.00257 0.00288 2.05110 R17 2.04619 0.00005 -0.00027 0.00022 -0.00004 2.04615 R18 2.70345 0.00280 0.00162 0.00631 0.00793 2.71137 R19 2.05186 -0.00004 -0.00034 0.00000 -0.00033 2.05152 R20 2.06736 -0.00086 0.00003 -0.00252 -0.00250 2.06486 R21 2.06643 -0.00059 -0.00009 -0.00172 -0.00181 2.06462 R22 2.26852 0.00164 -0.00017 0.00172 0.00155 2.27007 R23 2.53880 -0.00363 -0.00254 -0.00617 -0.00870 2.53009 R24 1.83773 0.00056 0.00045 0.00094 0.00139 1.83912 A1 1.94407 -0.00412 -0.00507 -0.01984 -0.02495 1.91912 A2 1.92613 -0.00009 0.00052 -0.00474 -0.00429 1.92184 A3 1.96765 0.00231 0.00140 0.01401 0.01536 1.98301 A4 1.87991 0.00172 0.00231 0.00461 0.00677 1.88668 A5 1.89190 0.00032 0.00125 -0.00307 -0.00175 1.89015 A6 1.84975 0.00007 -0.00006 0.01021 0.01009 1.85984 A7 2.17562 -0.00914 0.00191 -0.04990 -0.04723 2.12839 A8 2.06126 0.00134 -0.00361 0.01963 0.01512 2.07638 A9 1.67337 0.00420 -0.01093 0.05757 0.04596 1.71933 A10 2.04547 0.00776 0.00159 0.02906 0.03020 2.07567 A11 2.18938 -0.00214 0.01031 -0.01170 -0.00124 2.18814 A12 2.03018 0.00366 -0.01128 0.01818 0.00738 2.03755 A13 2.09145 -0.01068 -0.01705 -0.07627 -0.09435 1.99710 A14 1.92828 -0.01227 0.01743 -0.06349 -0.04897 1.87932 A15 1.75832 0.01205 0.02760 0.09268 0.12130 1.87962 A16 2.05221 -0.00387 -0.00789 -0.09313 -0.10179 1.95042 A17 2.14898 -0.00606 0.00686 -0.03353 -0.02696 2.12202 A18 2.03702 -0.00057 -0.00464 -0.00404 -0.00856 2.02845 A19 2.09718 0.00663 -0.00223 0.03761 0.03551 2.13269 A20 2.04199 0.00521 -0.00443 0.02416 0.01944 2.06144 A21 2.21754 -0.00109 0.00490 -0.00706 -0.00204 2.21550 A22 2.02365 -0.00412 -0.00048 -0.01712 -0.01747 2.00618 A23 2.13219 0.00089 0.00425 0.00966 0.01379 2.14598 A24 2.05513 0.00060 -0.00215 0.00131 -0.00079 2.05434 A25 2.09581 -0.00148 -0.00210 -0.01089 -0.01295 2.08286 A26 2.16732 -0.01144 0.00297 -0.04689 -0.04386 2.12347 A27 2.05549 0.00660 -0.00140 0.02865 0.02722 2.08271 A28 2.06032 0.00485 -0.00158 0.01824 0.01663 2.07695 A29 2.07904 -0.00147 0.00101 -0.00604 -0.00503 2.07402 A30 1.84605 -0.00073 -0.00006 -0.00409 -0.00417 1.84187 A31 1.93721 -0.00115 -0.00048 -0.00674 -0.00724 1.92997 A32 1.93927 -0.00133 -0.00033 -0.00784 -0.00819 1.93108 A33 1.90895 0.00094 -0.00005 0.00569 0.00563 1.91457 A34 1.90867 0.00106 -0.00003 0.00649 0.00644 1.91511 A35 1.92197 0.00120 0.00090 0.00648 0.00736 1.92933 A36 2.18134 -0.00289 -0.00295 -0.01040 -0.01345 2.16789 A37 1.91471 0.00373 -0.00164 0.01537 0.01364 1.92835 A38 2.18696 -0.00082 0.00460 -0.00453 -0.00003 2.18694 A39 1.87505 0.00363 0.00115 0.02112 0.02228 1.89732 D1 1.39353 -0.00021 -0.00302 -0.00719 -0.00849 1.38504 D2 -1.70283 0.00068 0.00127 0.02469 0.02679 -1.67605 D3 2.21176 -0.00105 -0.00001 -0.02348 -0.02628 2.18547 D4 -2.80239 -0.00079 -0.00307 -0.01741 -0.01865 -2.82104 D5 0.38443 0.00011 0.00121 0.01447 0.01663 0.40106 D6 -1.98417 -0.00162 -0.00006 -0.03370 -0.03644 -2.02061 D7 -0.73780 0.00074 -0.00190 0.00134 0.00129 -0.73651 D8 2.44901 0.00164 0.00238 0.03323 0.03657 2.48558 D9 0.08042 -0.00010 0.00111 -0.01494 -0.01650 0.06392 D10 0.17805 -0.00169 -0.00094 -0.04589 -0.04685 0.13119 D11 -2.98278 -0.00098 -0.00033 -0.02169 -0.02211 -3.00489 D12 -1.93643 -0.00019 -0.00002 -0.03094 -0.03090 -1.96734 D13 1.18593 0.00052 0.00059 -0.00674 -0.00616 1.17977 D14 2.35259 -0.00131 -0.00170 -0.04366 -0.04529 2.30730 D15 -0.80824 -0.00059 -0.00110 -0.01946 -0.02054 -0.82879 D16 -3.11057 0.00178 0.00287 0.06885 0.07250 -3.03808 D17 -0.98892 0.01327 0.01705 0.15290 0.16844 -0.82047 D18 -0.01383 0.00075 -0.00142 0.03703 0.03687 0.02304 D19 2.10782 0.01224 0.01276 0.12108 0.13282 2.24065 D20 3.12455 -0.00243 -0.00135 -0.07099 -0.07355 3.05099 D21 -0.00661 -0.00307 -0.00067 -0.07106 -0.07252 -0.07913 D22 0.02478 -0.00117 0.00260 -0.03944 -0.03733 -0.01256 D23 -3.10638 -0.00181 0.00328 -0.03951 -0.03630 3.14051 D24 -1.03799 0.00366 -0.01199 0.03284 0.02063 -1.01736 D25 2.11404 0.00303 -0.01131 0.03277 0.02167 2.13570 D26 -0.00216 -0.00058 -0.00033 -0.02217 -0.02187 -0.02403 D27 -3.13962 -0.00166 0.00022 -0.03378 -0.03246 3.11111 D28 1.80891 0.00447 -0.00260 0.07516 0.07019 1.87910 D29 -1.32855 0.00339 -0.00205 0.06355 0.05961 -1.26894 D30 -2.29211 0.00096 0.00618 -0.01111 -0.00608 -2.29819 D31 0.85361 -0.00011 0.00674 -0.02271 -0.01666 0.83695 D32 0.00854 0.00041 0.00104 0.00426 0.00461 0.01314 D33 -3.13503 -0.00043 0.00063 -0.00679 -0.00646 -3.14149 D34 -3.13732 0.00150 0.00047 0.01614 0.01571 -3.12161 D35 0.00230 0.00066 0.00006 0.00509 0.00465 0.00694 D36 0.00131 -0.00057 0.00001 -0.00266 -0.00251 -0.00119 D37 3.13185 0.00016 -0.00103 0.00572 0.00481 3.13666 D38 -3.13853 0.00017 0.00038 0.00714 0.00723 -3.13129 D39 -0.00799 0.00090 -0.00066 0.01552 0.01456 0.00657 D40 -0.01281 0.00061 0.00015 0.01027 0.01013 -0.00267 D41 3.12683 -0.00021 -0.00025 -0.00064 -0.00060 3.12623 D42 -0.01902 0.00109 -0.00195 0.02183 0.01993 0.00091 D43 3.11211 0.00174 -0.00263 0.02195 0.01896 3.13107 D44 3.13388 0.00034 -0.00089 0.01318 0.01242 -3.13689 D45 -0.01818 0.00099 -0.00157 0.01330 0.01145 -0.00673 D46 -3.13298 -0.00003 0.00006 -0.00108 -0.00101 -3.13399 D47 -1.06426 0.00006 -0.00028 -0.00026 -0.00055 -1.06481 D48 1.08072 -0.00015 0.00031 -0.00225 -0.00193 1.07879 D49 -3.11585 -0.00002 0.00019 -0.00437 -0.00427 -3.12012 D50 0.00643 0.00067 0.00068 0.01985 0.02063 0.02706 Item Value Threshold Converged? Maximum Force 0.025666 0.000450 NO RMS Force 0.005435 0.000300 NO Maximum Displacement 0.323412 0.001800 NO RMS Displacement 0.091688 0.001200 NO Predicted change in Energy=-1.220534D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043746 0.043180 -0.031981 2 6 0 -0.003070 0.098636 1.467585 3 6 0 1.262489 0.103917 2.210367 4 6 0 1.167657 0.022658 3.712741 5 6 0 -0.037240 -0.024229 4.351195 6 6 0 -1.219186 -0.010835 3.556074 7 6 0 -1.195902 0.048669 2.174466 8 1 0 -2.133573 0.045497 1.633018 9 1 0 -2.173972 -0.053086 4.070549 10 8 0 -0.244905 -0.096551 5.665973 11 6 0 0.888850 -0.134680 6.544489 12 1 0 0.477645 -0.199819 7.547103 13 1 0 1.503331 -1.014890 6.340549 14 1 0 1.481975 0.777732 6.447702 15 1 0 2.105807 -0.002361 4.250078 16 35 0 1.857357 1.950246 1.739567 17 1 0 1.985372 -0.652696 1.880441 18 6 0 0.182179 -1.391799 -0.507280 19 8 0 0.235189 -2.344544 0.222455 20 8 0 0.317383 -1.428579 -1.838796 21 1 0 0.440009 -2.353784 -2.114676 22 1 0 -1.020624 0.370347 -0.393417 23 1 0 0.694749 0.682468 -0.512177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501141 0.000000 3 C 2.595777 1.467444 0.000000 4 C 3.935842 2.533199 1.507555 0.000000 5 C 4.383699 2.886429 2.507761 1.364405 0.000000 6 C 3.776071 2.419238 2.825386 2.392214 1.424568 7 C 2.489157 1.387454 2.459273 2.820173 2.466974 8 H 2.672004 2.137577 3.445284 3.901780 3.433360 9 H 4.623622 3.392825 3.910779 3.361584 2.155277 10 O 5.703216 4.209875 3.775399 2.413434 1.333040 11 C 6.644646 5.159934 4.356736 2.849787 2.383354 12 H 7.600882 6.105793 5.402683 3.902300 3.241877 13 H 6.642446 5.220628 4.285806 2.845094 2.704126 14 H 6.697289 5.241002 4.296186 2.854636 2.710442 15 H 4.791521 3.492826 2.209729 1.081427 2.145543 16 Br 3.223270 2.638867 1.996109 2.843360 3.782678 17 H 2.873833 2.165375 1.097213 2.117094 3.254314 18 C 1.528436 2.481089 3.284789 4.558556 5.052047 19 O 2.417388 2.752498 3.316941 4.319171 4.743899 20 O 2.358192 3.656122 4.431421 5.800743 6.357197 21 H 3.212021 4.363860 5.042100 6.335277 6.889274 22 H 1.091772 2.138357 3.473223 4.665832 4.861489 23 H 1.088417 2.178822 2.840650 4.302200 4.968664 6 7 8 9 10 6 C 0.000000 7 C 1.383085 0.000000 8 H 2.130122 1.082776 0.000000 9 H 1.085396 2.135908 2.439858 0.000000 10 O 2.325563 3.621616 4.455555 2.503711 0.000000 11 C 3.659204 4.845297 5.769753 3.938009 1.434797 12 H 4.340883 5.632737 6.469547 4.374818 2.017769 13 H 4.021632 5.076737 6.042544 4.427248 2.086798 14 H 4.034802 5.095400 6.065438 4.439264 2.087484 15 H 3.396660 3.900263 4.982333 4.283844 2.745812 16 Br 4.075617 3.623193 4.423454 5.069362 4.901587 17 H 3.672728 3.270912 4.185021 4.738803 4.428735 18 C 4.514613 3.341529 3.465459 5.319785 6.322114 19 O 4.321392 3.403798 3.648701 5.085535 5.908964 20 O 5.785816 4.536361 4.498175 6.558902 7.642776 21 H 6.356080 5.181190 5.140534 7.098107 8.130358 22 H 3.972808 2.593882 2.334656 4.629956 6.126658 23 H 4.549119 3.345791 3.606522 5.456371 6.297568 11 12 13 14 15 11 C 0.000000 12 H 1.085619 0.000000 13 H 1.092679 1.781052 0.000000 14 H 1.092549 1.781283 1.795949 0.000000 15 H 2.600542 3.682428 2.399638 2.413973 0.000000 16 Br 5.326557 6.344593 5.485108 4.866441 3.190152 17 H 4.819134 5.881276 4.500679 4.812423 2.460208 18 C 7.197720 8.147466 6.984286 7.400548 5.316327 19 O 6.728959 7.636040 6.388054 7.075082 5.020636 20 O 8.501777 9.467346 8.275221 8.653909 6.504379 21 H 8.950253 9.899039 8.626362 9.176406 6.986714 22 H 7.213576 8.100725 7.323627 7.295881 5.610305 23 H 7.106472 8.110337 7.105961 7.004907 5.013896 16 17 18 19 20 16 Br 0.000000 17 H 2.609893 0.000000 18 C 4.361629 3.082043 0.000000 19 O 4.835109 2.945235 1.201268 0.000000 20 O 5.156807 4.149326 1.338869 2.257101 0.000000 21 H 5.948844 4.608992 1.890930 2.346107 0.973218 22 H 3.915159 3.905516 2.136553 3.054013 2.667493 23 H 2.833596 3.028694 2.136665 3.148600 2.521674 21 22 23 21 H 0.000000 22 H 3.537948 0.000000 23 H 3.442634 1.747578 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 -2.179859 -0.215304 0.633473 2 6 0 -0.693924 -0.373945 0.491149 3 6 0 0.057135 0.280236 -0.586509 4 6 0 1.519435 -0.067609 -0.702291 5 6 0 2.120915 -0.926590 0.170619 6 6 0 1.322957 -1.507862 1.197644 7 6 0 -0.025482 -1.238415 1.346079 8 1 0 -0.573073 -1.723870 2.144127 9 1 0 1.807088 -2.193825 1.885509 10 8 0 3.398508 -1.307046 0.168078 11 6 0 4.273382 -0.786791 -0.843146 12 1 0 5.242010 -1.237041 -0.649231 13 1 0 3.925420 -1.075766 -1.837814 14 1 0 4.349587 0.300253 -0.764460 15 1 0 2.057972 0.396661 -1.517102 16 35 0 -0.068407 2.156862 0.082047 17 1 0 -0.391136 0.172470 -1.582157 18 6 0 -2.899476 -1.132147 -0.355296 19 8 0 -2.350248 -1.957263 -1.033954 20 8 0 -4.214061 -0.878323 -0.358239 21 1 0 -4.648310 -1.487957 -0.980275 22 1 0 -2.492135 -0.492655 1.642198 23 1 0 -2.527294 0.803162 0.470170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7546177 0.4023029 0.2956627 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 1101.8137454455 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-1704971/262041/Gau-394145.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999859 0.002770 0.000968 0.016546 Ang= 1.93 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) = -3148.67216697 A.U. after 14 cycles NFock= 14 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 0.000161714 -0.001535941 0.001693842 2 6 -0.015539037 -0.007962591 -0.005185763 3 6 -0.006276730 -0.010123891 0.026362328 4 6 0.005542932 0.003267062 -0.015599643 5 6 0.000399420 -0.000653017 -0.000768313 6 6 0.000386886 -0.000284150 0.001135878 7 6 0.002689702 0.002751964 -0.004862591 8 1 0.000085928 0.000601500 0.000318610 9 1 0.000638757 -0.000254043 0.001132129 10 8 -0.002445605 -0.000017364 -0.000553457 11 6 0.002093267 0.000023323 0.001963917 12 1 -0.000177072 0.000010766 -0.000158415 13 1 -0.000344779 0.000106246 -0.000178462 14 1 -0.000328538 -0.000131477 -0.000284297 15 1 -0.000279614 0.000851763 -0.000527232 16 35 0.009912703 0.005147631 0.001798011 17 1 0.000408779 0.008641696 -0.007021197 18 6 0.001447700 0.000264611 -0.004662004 19 8 0.000851494 -0.001173265 0.001749733 20 8 -0.001191678 -0.000495098 0.002773930 21 1 -0.000193340 0.000456116 0.000169838 22 1 -0.000093590 -0.000396729 -0.000491645 23 1 0.002250701 0.000904887 0.001194801 ------------------------------------------------------------------- Cartesian Forces: Max 0.026362328 RMS 0.005131010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016646341 RMS 0.002535052 Search for a local minimum. Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.48D-02 DEPred=-1.22D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 8.4853D-01 1.4317D+00 Trust test= 1.21D+00 RLast= 4.77D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00521 0.00726 0.00970 0.01401 0.02153 Eigenvalues --- 0.02164 0.02187 0.02194 0.02215 0.02218 Eigenvalues --- 0.02256 0.02262 0.02546 0.03354 0.04380 Eigenvalues --- 0.04836 0.05448 0.05607 0.09171 0.10170 Eigenvalues --- 0.10749 0.11036 0.12651 0.15926 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16122 Eigenvalues --- 0.16911 0.19645 0.21816 0.22533 0.23635 Eigenvalues --- 0.24738 0.24946 0.24998 0.25011 0.25118 Eigenvalues --- 0.27093 0.30566 0.32311 0.34355 0.34359 Eigenvalues --- 0.34370 0.34678 0.35092 0.35217 0.35494 Eigenvalues --- 0.35731 0.36155 0.40833 0.42113 0.42457 Eigenvalues --- 0.44738 0.46079 0.46851 0.49111 0.53188 Eigenvalues --- 0.53362 0.53670 1.04153 RFO step: Lambda=-4.01221053D-03 EMin= 5.21233058D-03 Quartic linear search produced a step of 0.69669. Iteration 1 RMS(Cart)= 0.07408113 RMS(Int)= 0.00390636 Iteration 2 RMS(Cart)= 0.00615783 RMS(Int)= 0.00120476 Iteration 3 RMS(Cart)= 0.00001862 RMS(Int)= 0.00120466 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00120466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83675 -0.00244 0.00716 -0.01894 -0.01178 2.82496 R2 2.88832 0.00101 0.00972 -0.00187 0.00785 2.89617 R3 2.06315 0.00013 -0.00082 0.00112 0.00031 2.06346 R4 2.05681 0.00153 -0.00509 0.01143 0.00635 2.06316 R5 2.77307 0.00251 0.02124 -0.00364 0.01838 2.79145 R6 2.62191 -0.00499 -0.01215 -0.00852 -0.02052 2.60139 R7 4.98674 0.00862 0.19326 0.04260 0.23422 5.22095 R8 2.84887 -0.01665 -0.02046 -0.03400 -0.05424 2.79462 R9 3.77210 0.00086 0.04479 -0.00055 0.04627 3.81837 R10 2.07343 -0.00358 -0.02263 0.00288 -0.01975 2.05368 R11 2.57835 0.00123 -0.01192 0.01177 -0.00036 2.57799 R12 2.04360 -0.00052 0.00200 -0.00387 -0.00187 2.04173 R13 2.69204 0.00063 0.02609 -0.01504 0.01063 2.70268 R14 2.51908 0.00097 -0.01384 0.01248 -0.00136 2.51772 R15 2.61365 0.00244 -0.00692 0.01689 0.00973 2.62338 R16 2.05110 -0.00002 0.00200 -0.00150 0.00050 2.05160 R17 2.04615 -0.00024 -0.00003 -0.00120 -0.00123 2.04492 R18 2.71137 0.00181 0.00552 0.00356 0.00908 2.72046 R19 2.05152 -0.00008 -0.00023 -0.00035 -0.00058 2.05094 R20 2.06486 -0.00025 -0.00174 0.00019 -0.00155 2.06331 R21 2.06462 -0.00026 -0.00126 -0.00033 -0.00159 2.06303 R22 2.27007 0.00203 0.00108 0.00238 0.00346 2.27353 R23 2.53009 -0.00307 -0.00606 -0.00592 -0.01198 2.51811 R24 1.83912 -0.00051 0.00097 -0.00215 -0.00118 1.83794 A1 1.91912 -0.00120 -0.01738 -0.00118 -0.01877 1.90035 A2 1.92184 0.00066 -0.00299 0.01393 0.01101 1.93286 A3 1.98301 -0.00091 0.01070 -0.02910 -0.01861 1.96441 A4 1.88668 0.00036 0.00472 0.00630 0.01096 1.89764 A5 1.89015 0.00075 -0.00122 0.00190 0.00029 1.89044 A6 1.85984 0.00045 0.00703 0.00980 0.01683 1.87667 A7 2.12839 -0.00474 -0.03291 -0.01086 -0.04195 2.08644 A8 2.07638 0.00451 0.01053 0.03064 0.03952 2.11591 A9 1.71933 -0.00139 0.03202 -0.01632 0.01290 1.73222 A10 2.07567 0.00025 0.02104 -0.01834 0.00216 2.07782 A11 2.18814 -0.00072 -0.00086 -0.00430 -0.00393 2.18421 A12 2.03755 0.00456 0.00514 0.02303 0.02742 2.06497 A13 1.99710 -0.00461 -0.06573 -0.00406 -0.07304 1.92406 A14 1.87932 -0.00383 -0.03411 0.00237 -0.03484 1.84448 A15 1.87962 0.00391 0.08451 0.01695 0.10338 1.98300 A16 1.95042 -0.00390 -0.07092 -0.06776 -0.13487 1.81555 A17 2.12202 -0.00173 -0.01878 -0.00298 -0.02151 2.10051 A18 2.02845 0.00050 -0.00597 0.00967 0.00353 2.03198 A19 2.13269 0.00123 0.02474 -0.00657 0.01798 2.15067 A20 2.06144 0.00044 0.01355 -0.00836 0.00478 2.06622 A21 2.21550 0.00139 -0.00142 0.01198 0.01066 2.22616 A22 2.00618 -0.00183 -0.01217 -0.00332 -0.01541 1.99078 A23 2.14598 0.00024 0.00961 0.00437 0.01365 2.15963 A24 2.05434 -0.00146 -0.00055 -0.01942 -0.01981 2.03453 A25 2.08286 0.00122 -0.00902 0.01503 0.00617 2.08902 A26 2.12347 -0.00377 -0.03056 0.00205 -0.02831 2.09516 A27 2.08271 0.00209 0.01897 -0.00187 0.01696 2.09968 A28 2.07695 0.00168 0.01158 -0.00029 0.01115 2.08810 A29 2.07402 0.00054 -0.00350 0.00692 0.00342 2.07743 A30 1.84187 -0.00016 -0.00291 0.00092 -0.00201 1.83986 A31 1.92997 -0.00036 -0.00505 0.00002 -0.00506 1.92491 A32 1.93108 -0.00042 -0.00571 0.00005 -0.00569 1.92540 A33 1.91457 0.00028 0.00392 -0.00020 0.00370 1.91828 A34 1.91511 0.00033 0.00449 0.00002 0.00448 1.91959 A35 1.92933 0.00032 0.00513 -0.00073 0.00436 1.93369 A36 2.16789 -0.00085 -0.00937 0.00046 -0.00927 2.15862 A37 1.92835 0.00045 0.00950 -0.00525 0.00389 1.93223 A38 2.18694 0.00041 -0.00002 0.00511 0.00473 2.19167 A39 1.89732 -0.00007 0.01552 -0.01274 0.00278 1.90010 D1 1.38504 0.00026 -0.00592 -0.03403 -0.03802 1.34703 D2 -1.67605 -0.00013 0.01866 -0.05445 -0.03439 -1.71043 D3 2.18547 -0.00158 -0.01831 -0.05812 -0.07955 2.10592 D4 -2.82104 0.00037 -0.01299 -0.01839 -0.02950 -2.85054 D5 0.40106 -0.00002 0.01159 -0.03881 -0.02587 0.37519 D6 -2.02061 -0.00147 -0.02539 -0.04249 -0.07103 -2.09164 D7 -0.73651 0.00080 0.00090 -0.01540 -0.01274 -0.74926 D8 2.48558 0.00041 0.02548 -0.03582 -0.00912 2.47647 D9 0.06392 -0.00104 -0.01149 -0.03950 -0.05428 0.00964 D10 0.13119 0.00003 -0.03264 -0.04393 -0.07666 0.05453 D11 -3.00489 -0.00027 -0.01540 -0.10409 -0.11952 -3.12441 D12 -1.96734 -0.00029 -0.02153 -0.06402 -0.08554 -2.05287 D13 1.17977 -0.00058 -0.00429 -0.12419 -0.12839 1.05138 D14 2.30730 -0.00138 -0.03155 -0.07975 -0.11133 2.19596 D15 -0.82879 -0.00168 -0.01431 -0.13992 -0.15418 -0.98297 D16 -3.03808 0.00014 0.05051 -0.00187 0.05030 -2.98778 D17 -0.82047 0.00571 0.11735 0.04092 0.15628 -0.66419 D18 0.02304 0.00073 0.02569 0.02072 0.04848 0.07152 D19 2.24065 0.00630 0.09254 0.06351 0.15447 2.39512 D20 3.05099 -0.00066 -0.05124 -0.00306 -0.05542 2.99558 D21 -0.07913 -0.00080 -0.05052 0.00779 -0.04316 -0.12229 D22 -0.01256 -0.00080 -0.02601 -0.02312 -0.04974 -0.06229 D23 3.14051 -0.00095 -0.02529 -0.01227 -0.03748 3.10303 D24 -1.01736 0.00193 0.01437 0.00332 0.01711 -1.00025 D25 2.13570 0.00179 0.01509 0.01418 0.02937 2.16507 D26 -0.02403 -0.00020 -0.01524 -0.00142 -0.01595 -0.03998 D27 3.11111 -0.00031 -0.02261 0.01888 -0.00244 3.10867 D28 1.87910 0.00337 0.04890 0.03882 0.08700 1.96610 D29 -1.26894 0.00327 0.04153 0.05912 0.10050 -1.16844 D30 -2.29819 -0.00122 -0.00423 -0.03097 -0.03937 -2.33757 D31 0.83695 -0.00133 -0.01161 -0.01068 -0.02587 0.81108 D32 0.01314 -0.00014 0.00321 -0.01570 -0.01355 -0.00041 D33 -3.14149 0.00003 -0.00450 0.01368 0.00908 -3.13241 D34 -3.12161 -0.00002 0.01095 -0.03728 -0.02795 3.13363 D35 0.00694 0.00014 0.00324 -0.00790 -0.00531 0.00163 D36 -0.00119 -0.00002 -0.00175 0.01414 0.01274 0.01155 D37 3.13666 0.00024 0.00335 0.00935 0.01316 -3.13336 D38 -3.13129 -0.00018 0.00504 -0.01188 -0.00708 -3.13838 D39 0.00657 0.00008 0.01014 -0.01667 -0.00666 -0.00010 D40 -0.00267 -0.00003 0.00706 -0.01447 -0.00784 -0.01052 D41 3.12623 0.00014 -0.00042 0.01407 0.01409 3.14032 D42 0.00091 0.00054 0.01389 0.00599 0.02042 0.02133 D43 3.13107 0.00069 0.01321 -0.00484 0.00829 3.13936 D44 -3.13689 0.00028 0.00865 0.01093 0.02005 -3.11685 D45 -0.00673 0.00043 0.00797 0.00010 0.00791 0.00117 D46 -3.13399 -0.00005 -0.00071 -0.00449 -0.00519 -3.13918 D47 -1.06481 0.00000 -0.00038 -0.00418 -0.00458 -1.06938 D48 1.07879 -0.00013 -0.00134 -0.00506 -0.00640 1.07239 D49 -3.12012 0.00026 -0.00297 0.03186 0.02898 -3.09114 D50 0.02706 -0.00004 0.01437 -0.02909 -0.01481 0.01225 Item Value Threshold Converged? Maximum Force 0.016646 0.000450 NO RMS Force 0.002535 0.000300 NO Maximum Displacement 0.274853 0.001800 NO RMS Displacement 0.077327 0.001200 NO Predicted change in Energy=-4.404245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048050 0.047223 -0.034237 2 6 0 -0.065545 0.132745 1.458119 3 6 0 1.210583 0.144837 2.202019 4 6 0 1.164539 0.030130 3.675696 5 6 0 -0.033491 -0.036585 4.324814 6 6 0 -1.232189 0.007743 3.545960 7 6 0 -1.248757 0.101851 2.161020 8 1 0 -2.195565 0.128503 1.637730 9 1 0 -2.168764 -0.039471 4.093007 10 8 0 -0.241662 -0.131313 5.637355 11 6 0 0.892458 -0.185340 6.522406 12 1 0 0.475393 -0.261968 7.521447 13 1 0 1.500823 -1.065544 6.304948 14 1 0 1.485559 0.726995 6.434653 15 1 0 2.116449 0.010530 4.186404 16 35 0 1.951698 1.985470 1.820410 17 1 0 1.924420 -0.528498 1.734995 18 6 0 0.245891 -1.399828 -0.444689 19 8 0 0.373591 -2.303016 0.339784 20 8 0 0.290918 -1.513367 -1.771605 21 1 0 0.432750 -2.447393 -2.002726 22 1 0 -1.014424 0.340084 -0.449776 23 1 0 0.711149 0.691708 -0.481709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494906 0.000000 3 C 2.567981 1.477172 0.000000 4 C 3.903110 2.537969 1.478852 0.000000 5 C 4.359881 2.871871 2.467163 1.364215 0.000000 6 C 3.771147 2.394946 2.791435 2.400341 1.430194 7 C 2.502766 1.376596 2.460057 2.850155 2.485566 8 H 2.722848 2.137584 3.452613 3.931067 3.452860 9 H 4.641022 3.375770 3.876828 3.360045 2.147820 10 O 5.677703 4.191272 3.739894 2.419003 1.332318 11 C 6.627835 5.163909 4.344648 2.867789 2.389334 12 H 7.580102 6.100194 5.385379 3.917913 3.244722 13 H 6.619858 5.232701 4.287574 2.868197 2.708101 14 H 6.682857 5.246423 4.281321 2.863655 2.709610 15 H 4.743439 3.495651 2.185501 1.080435 2.154906 16 Br 3.345969 2.762809 2.020596 2.808035 3.781762 17 H 2.711507 2.115151 1.086763 2.157731 3.283681 18 C 1.532589 2.463016 3.212738 4.457159 4.968364 19 O 2.416877 2.715962 3.187548 4.146985 4.602488 20 O 2.359828 3.642509 4.402853 5.728760 6.281119 21 H 3.213911 4.345441 5.000456 6.238438 6.787278 22 H 1.091934 2.140893 3.467102 4.675839 4.888847 23 H 1.091776 2.163013 2.784043 4.234060 4.918086 6 7 8 9 10 6 C 0.000000 7 C 1.388232 0.000000 8 H 2.141032 1.082123 0.000000 9 H 1.085662 2.144518 2.461162 0.000000 10 O 2.318278 3.626776 4.458951 2.471268 0.000000 11 C 3.662053 4.867131 5.787439 3.910797 1.439605 12 H 4.335099 5.642626 6.473378 4.335352 2.020159 13 H 4.029059 5.108340 6.072229 4.405835 2.086798 14 H 4.030884 5.111871 6.076129 4.407364 2.087025 15 H 3.409333 3.928757 5.010302 4.286522 2.772376 16 Br 4.126265 3.729202 4.547691 5.122821 4.884739 17 H 3.678496 3.263110 4.173175 4.749055 4.480858 18 C 4.482327 3.358383 3.554289 5.317124 6.232022 19 O 4.265877 3.425245 3.767959 5.066941 5.758393 20 O 5.736735 4.521623 4.527902 6.528099 7.555555 21 H 6.291870 5.163613 5.176504 7.051519 8.011860 22 H 4.015442 2.632095 2.407808 4.702493 6.154067 23 H 4.523990 3.342631 3.641182 5.454956 6.247252 11 12 13 14 15 11 C 0.000000 12 H 1.085310 0.000000 13 H 1.091859 1.782445 0.000000 14 H 1.091708 1.783145 1.797291 0.000000 15 H 2.644508 3.726906 2.454620 2.442533 0.000000 16 Br 5.286131 6.303355 5.442707 4.805443 3.086335 17 H 4.909380 5.971076 4.620858 4.884224 2.517307 18 C 7.101650 8.050262 6.873442 7.306538 5.189905 19 O 6.555806 7.466762 6.195577 6.896729 4.815240 20 O 8.421172 9.378745 8.178945 8.590056 6.415037 21 H 8.832106 9.771785 8.489272 9.076041 6.868884 22 H 7.247316 8.131570 7.343607 7.334506 5.604029 23 H 7.061141 8.063224 7.054802 6.959671 4.922413 16 17 18 19 20 16 Br 0.000000 17 H 2.515566 0.000000 18 C 4.415959 2.885775 0.000000 19 O 4.803519 2.738723 1.203101 0.000000 20 O 5.282293 3.991810 1.332526 2.255736 0.000000 21 H 6.047631 4.458453 1.886740 2.347700 0.972594 22 H 4.081534 3.763571 2.148421 3.088036 2.624201 23 H 2.917624 2.806190 2.142979 3.123647 2.588973 21 22 23 21 H 0.000000 22 H 3.503712 0.000000 23 H 3.499279 1.761324 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 -2.212153 -0.216699 0.662820 2 6 0 -0.731261 -0.402567 0.578223 3 6 0 0.027044 0.269967 -0.496350 4 6 0 1.451112 -0.085116 -0.677865 5 6 0 2.051571 -0.977061 0.161757 6 6 0 1.271195 -1.552817 1.212934 7 6 0 -0.070922 -1.266431 1.422442 8 1 0 -0.598679 -1.742514 2.238412 9 1 0 1.780413 -2.252688 1.868327 10 8 0 3.317966 -1.390195 0.136506 11 6 0 4.199457 -0.878742 -0.880278 12 1 0 5.157304 -1.355461 -0.698163 13 1 0 3.831583 -1.150205 -1.871809 14 1 0 4.298009 0.204470 -0.786656 15 1 0 1.967955 0.401581 -1.492321 16 35 0 0.015865 2.208793 0.072540 17 1 0 -0.544535 0.263429 -1.420639 18 6 0 -2.883157 -1.087973 -0.404637 19 8 0 -2.281474 -1.834220 -1.131648 20 8 0 -4.206387 -0.933589 -0.375395 21 1 0 -4.607270 -1.530839 -1.030012 22 1 0 -2.584120 -0.516522 1.644689 23 1 0 -2.514106 0.819668 0.499282 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7237780 0.4099712 0.2974410 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 1099.4279901472 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-1704971/262041/Gau-394145.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999954 -0.003180 0.000710 0.009014 Ang= -1.10 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) = -3148.67702808 A.U. after 14 cycles NFock= 14 Conv=0.52D-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 0.000874999 -0.000888433 0.001713494 2 6 -0.002514938 0.000472995 -0.003222874 3 6 -0.005659812 -0.001237310 0.005574908 4 6 0.004523754 -0.000913691 -0.008720570 5 6 -0.005962489 0.000081447 -0.001441887 6 6 0.002054098 0.000456208 0.003555919 7 6 0.002125587 0.001377394 0.000048719 8 1 -0.000435932 -0.000786035 0.000221031 9 1 0.000220132 0.000109659 0.000268291 10 8 -0.000222047 -0.000346967 0.001697077 11 6 0.000160705 0.000034754 -0.000657524 12 1 -0.000055501 0.000048980 -0.000029559 13 1 0.000166490 -0.000021437 -0.000008170 14 1 0.000146704 -0.000007042 0.000107247 15 1 -0.000498108 0.000536459 0.001323629 16 35 0.001948567 0.001888551 -0.000014987 17 1 0.003649234 -0.001012269 0.001545267 18 6 -0.006031755 0.000583797 -0.001339550 19 8 0.003211309 -0.000250426 0.000176905 20 8 0.000653948 -0.000118056 0.000003183 21 1 0.000437108 -0.000222012 -0.000186614 22 1 0.000841719 -0.000653795 -0.001031807 23 1 0.000366228 0.000867227 0.000417872 ------------------------------------------------------------------- Cartesian Forces: Max 0.008720570 RMS 0.002181589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005679284 RMS 0.001116990 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.86D-03 DEPred=-4.40D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.40D-01 DXNew= 1.4270D+00 1.6210D+00 Trust test= 1.10D+00 RLast= 5.40D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00483 0.00711 0.01022 0.01401 0.02154 Eigenvalues --- 0.02171 0.02185 0.02191 0.02215 0.02218 Eigenvalues --- 0.02257 0.02265 0.02440 0.03261 0.04262 Eigenvalues --- 0.04696 0.05227 0.05524 0.08992 0.10228 Eigenvalues --- 0.10779 0.11941 0.12538 0.15927 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16046 0.16113 Eigenvalues --- 0.16831 0.19949 0.21950 0.22594 0.23590 Eigenvalues --- 0.24682 0.24921 0.24995 0.25032 0.25376 Eigenvalues --- 0.27116 0.30565 0.32356 0.34355 0.34363 Eigenvalues --- 0.34370 0.34706 0.35093 0.35402 0.35495 Eigenvalues --- 0.35733 0.36156 0.41055 0.41942 0.42223 Eigenvalues --- 0.43926 0.46072 0.46710 0.49239 0.53239 Eigenvalues --- 0.53362 0.53640 1.04133 RFO step: Lambda=-1.90623236D-03 EMin= 4.83351060D-03 Quartic linear search produced a step of 0.03979. Iteration 1 RMS(Cart)= 0.05310298 RMS(Int)= 0.00371814 Iteration 2 RMS(Cart)= 0.00387393 RMS(Int)= 0.00094648 Iteration 3 RMS(Cart)= 0.00001497 RMS(Int)= 0.00094641 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00094641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82496 0.00029 -0.00047 -0.00063 -0.00110 2.82387 R2 2.89617 0.00003 0.00031 0.00110 0.00142 2.89759 R3 2.06346 -0.00053 0.00001 -0.00152 -0.00151 2.06195 R4 2.06316 0.00059 0.00025 0.00257 0.00282 2.06598 R5 2.79145 0.00110 0.00073 0.00518 0.00600 2.79745 R6 2.60139 0.00062 -0.00082 -0.00098 -0.00179 2.59960 R7 5.22095 0.00118 0.00932 0.04767 0.05691 5.27786 R8 2.79462 -0.00568 -0.00216 -0.01952 -0.02166 2.77297 R9 3.81837 0.00163 0.00184 0.00976 0.01168 3.83005 R10 2.05368 0.00236 -0.00079 0.00442 0.00364 2.05732 R11 2.57799 0.00280 -0.00001 0.00577 0.00575 2.58375 R12 2.04173 0.00018 -0.00007 0.00025 0.00018 2.04190 R13 2.70268 -0.00405 0.00042 -0.00761 -0.00722 2.69546 R14 2.51772 0.00108 -0.00005 0.00192 0.00187 2.51959 R15 2.62338 0.00172 0.00039 0.00506 0.00542 2.62880 R16 2.05160 -0.00006 0.00002 -0.00010 -0.00008 2.05152 R17 2.04492 0.00026 -0.00005 0.00057 0.00052 2.04544 R18 2.72046 -0.00003 0.00036 0.00109 0.00145 2.72191 R19 2.05094 -0.00001 -0.00002 -0.00011 -0.00013 2.05081 R20 2.06331 0.00011 -0.00006 0.00014 0.00007 2.06339 R21 2.06303 0.00007 -0.00006 -0.00001 -0.00007 2.06296 R22 2.27353 0.00064 0.00014 0.00107 0.00121 2.27474 R23 2.51811 0.00025 -0.00048 -0.00107 -0.00154 2.51657 R24 1.83794 0.00032 -0.00005 0.00046 0.00041 1.83835 A1 1.90035 0.00247 -0.00075 0.01020 0.00944 1.90979 A2 1.93286 0.00015 0.00044 0.00648 0.00691 1.93977 A3 1.96441 -0.00105 -0.00074 -0.00863 -0.00936 1.95504 A4 1.89764 -0.00126 0.00044 -0.00448 -0.00410 1.89354 A5 1.89044 -0.00057 0.00001 -0.00228 -0.00226 1.88817 A6 1.87667 0.00018 0.00067 -0.00162 -0.00094 1.87572 A7 2.08644 0.00069 -0.00167 -0.00233 -0.00395 2.08249 A8 2.11591 0.00123 0.00157 0.01016 0.01167 2.12757 A9 1.73222 -0.00010 0.00051 0.00113 0.00151 1.73373 A10 2.07782 -0.00191 0.00009 -0.00733 -0.00725 2.07057 A11 2.18421 -0.00080 -0.00016 -0.00428 -0.00444 2.17977 A12 2.06497 0.00105 0.00109 0.00691 0.00792 2.07289 A13 1.92406 0.00242 -0.00291 0.01101 0.00797 1.93203 A14 1.84448 0.00034 -0.00139 -0.00630 -0.00795 1.83653 A15 1.98300 -0.00290 0.00411 -0.00680 -0.00279 1.98021 A16 1.81555 -0.00053 -0.00537 -0.02657 -0.03200 1.78355 A17 2.10051 0.00067 -0.00086 -0.00055 -0.00140 2.09911 A18 2.03198 0.00105 0.00014 0.00797 0.00806 2.04004 A19 2.15067 -0.00172 0.00072 -0.00751 -0.00685 2.14382 A20 2.06622 -0.00001 0.00019 -0.00011 0.00006 2.06627 A21 2.22616 -0.00128 0.00042 -0.00342 -0.00300 2.22316 A22 1.99078 0.00129 -0.00061 0.00352 0.00291 1.99368 A23 2.15963 -0.00073 0.00054 -0.00111 -0.00060 2.15903 A24 2.03453 0.00002 -0.00079 -0.00328 -0.00405 2.03047 A25 2.08902 0.00071 0.00025 0.00437 0.00463 2.09365 A26 2.09516 0.00092 -0.00113 0.00161 0.00048 2.09564 A27 2.09968 -0.00001 0.00068 0.00234 0.00300 2.10268 A28 2.08810 -0.00091 0.00044 -0.00411 -0.00368 2.08442 A29 2.07743 -0.00164 0.00014 -0.00620 -0.00606 2.07137 A30 1.83986 -0.00015 -0.00008 -0.00126 -0.00134 1.83853 A31 1.92491 0.00012 -0.00020 0.00016 -0.00004 1.92487 A32 1.92540 0.00023 -0.00023 0.00072 0.00049 1.92589 A33 1.91828 0.00003 0.00015 0.00069 0.00083 1.91911 A34 1.91959 -0.00008 0.00018 -0.00003 0.00015 1.91974 A35 1.93369 -0.00016 0.00017 -0.00031 -0.00014 1.93355 A36 2.15862 0.00045 -0.00037 0.00265 -0.00351 2.15511 A37 1.93223 0.00036 0.00015 0.00410 -0.00152 1.93072 A38 2.19167 -0.00073 0.00019 0.00012 -0.00550 2.18617 A39 1.90010 0.00022 0.00011 0.00184 0.00195 1.90205 D1 1.34703 -0.00030 -0.00151 -0.03792 -0.03941 1.30762 D2 -1.71043 -0.00033 -0.00137 -0.04450 -0.04585 -1.75629 D3 2.10592 -0.00022 -0.00317 -0.04954 -0.05280 2.05313 D4 -2.85054 -0.00020 -0.00117 -0.03307 -0.03419 -2.88472 D5 0.37519 -0.00023 -0.00103 -0.03966 -0.04063 0.33456 D6 -2.09164 -0.00012 -0.00283 -0.04469 -0.04757 -2.13921 D7 -0.74926 -0.00058 -0.00051 -0.03649 -0.03695 -0.78621 D8 2.47647 -0.00061 -0.00036 -0.04307 -0.04340 2.43307 D9 0.00964 -0.00051 -0.00216 -0.04811 -0.05034 -0.04070 D10 0.05453 -0.00135 -0.00305 -0.18599 -0.18887 -0.13435 D11 -3.12441 0.00086 -0.00476 0.00626 0.00132 -3.12309 D12 -2.05287 -0.00226 -0.00340 -0.19727 -0.20049 -2.25336 D13 1.05138 -0.00005 -0.00511 -0.00503 -0.01030 1.04108 D14 2.19596 -0.00148 -0.00443 -0.19169 -0.19595 2.00001 D15 -0.98297 0.00073 -0.00614 0.00055 -0.00576 -0.98873 D16 -2.98778 -0.00009 0.00200 0.00343 0.00555 -2.98223 D17 -0.66419 -0.00081 0.00622 0.01200 0.01823 -0.64596 D18 0.07152 0.00009 0.00193 0.01071 0.01270 0.08423 D19 2.39512 -0.00063 0.00615 0.01928 0.02538 2.42050 D20 2.99558 -0.00000 -0.00221 0.00068 -0.00150 2.99408 D21 -0.12229 0.00024 -0.00172 0.00854 0.00688 -0.11541 D22 -0.06229 -0.00016 -0.00198 -0.00610 -0.00805 -0.07034 D23 3.10303 0.00009 -0.00149 0.00176 0.00033 3.10336 D24 -1.00025 0.00047 0.00068 0.01157 0.01220 -0.98805 D25 2.16507 0.00072 0.00117 0.01944 0.02058 2.18565 D26 -0.03998 0.00009 -0.00063 -0.00593 -0.00658 -0.04656 D27 3.10867 0.00046 -0.00010 0.00770 0.00764 3.11631 D28 1.96610 0.00029 0.00346 0.01612 0.01954 1.98564 D29 -1.16844 0.00066 0.00400 0.02975 0.03377 -1.13467 D30 -2.33757 -0.00158 -0.00157 -0.02287 -0.02450 -2.36206 D31 0.81108 -0.00120 -0.00103 -0.00924 -0.01027 0.80081 D32 -0.00041 -0.00030 -0.00054 -0.00338 -0.00396 -0.00437 D33 -3.13241 -0.00009 0.00036 -0.00042 -0.00008 -3.13249 D34 3.13363 -0.00069 -0.00111 -0.01790 -0.01900 3.11463 D35 0.00163 -0.00048 -0.00021 -0.01494 -0.01512 -0.01348 D36 0.01155 0.00024 0.00051 0.00835 0.00888 0.02043 D37 -3.13336 0.00020 0.00052 0.00318 0.00375 -3.12961 D38 -3.13838 0.00004 -0.00028 0.00575 0.00547 -3.13291 D39 -0.00010 0.00000 -0.00027 0.00057 0.00034 0.00024 D40 -0.01052 -0.00012 -0.00031 -0.00142 -0.00174 -0.01226 D41 3.14032 0.00009 0.00056 0.00145 0.00202 -3.14085 D42 0.02133 0.00006 0.00081 -0.00316 -0.00232 0.01902 D43 3.13936 -0.00017 0.00033 -0.01089 -0.01051 3.12884 D44 -3.11685 0.00010 0.00080 0.00218 0.00301 -3.11384 D45 0.00117 -0.00013 0.00031 -0.00554 -0.00519 -0.00401 D46 -3.13918 -0.00000 -0.00021 0.00047 0.00027 -3.13892 D47 -1.06938 0.00001 -0.00018 0.00065 0.00047 -1.06891 D48 1.07239 0.00005 -0.00025 0.00085 0.00060 1.07299 D49 -3.09114 -0.00149 0.00115 -0.11152 -0.11004 3.08200 D50 0.01225 0.00080 -0.00059 0.08523 0.08432 0.09657 Item Value Threshold Converged? Maximum Force 0.005679 0.000450 NO RMS Force 0.001117 0.000300 NO Maximum Displacement 0.367201 0.001800 NO RMS Displacement 0.052928 0.001200 NO Predicted change in Energy=-1.107740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085176 0.030693 -0.030898 2 6 0 -0.103210 0.127661 1.460171 3 6 0 1.177478 0.120082 2.202600 4 6 0 1.145019 0.011127 3.665582 5 6 0 -0.050723 -0.026470 4.327537 6 6 0 -1.252143 0.048096 3.562306 7 6 0 -1.279078 0.133737 2.174106 8 1 0 -2.231883 0.175008 1.662203 9 1 0 -2.181951 0.027003 4.122286 10 8 0 -0.244838 -0.113189 5.643785 11 6 0 0.904508 -0.192666 6.508284 12 1 0 0.503019 -0.257299 7.514453 13 1 0 1.487640 -1.087528 6.281521 14 1 0 1.517646 0.704970 6.408018 15 1 0 2.097644 -0.015785 4.174818 16 35 0 1.994916 1.935238 1.822050 17 1 0 1.890246 -0.555962 1.733381 18 6 0 0.236502 -1.410402 -0.444292 19 8 0 0.567905 -2.266350 0.334502 20 8 0 0.281166 -1.518954 -1.770818 21 1 0 0.539538 -2.427008 -2.005433 22 1 0 -1.052580 0.304580 -0.454799 23 1 0 0.666129 0.688913 -0.475337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494327 0.000000 3 C 2.567255 1.480345 0.000000 4 C 3.895859 2.536828 1.467392 0.000000 5 C 4.358945 2.871985 2.458721 1.367260 0.000000 6 C 3.777993 2.396946 2.785146 2.399671 1.426376 7 C 2.509594 1.375647 2.456759 2.848821 2.484308 8 H 2.737840 2.138763 3.452360 3.929867 3.449935 9 H 4.652463 3.379076 3.870351 3.358208 2.141756 10 O 5.678751 4.192934 3.730838 2.420836 1.333308 11 C 6.617421 5.157669 4.325649 2.860128 2.386577 12 H 7.573720 6.096724 5.367783 3.911269 3.242892 13 H 6.600818 5.220432 4.265222 2.857896 2.703787 14 H 6.669582 5.238478 4.259501 2.853284 2.706140 15 H 4.738661 3.497663 2.180553 1.080528 2.153815 16 Br 3.374535 2.792924 2.026774 2.796988 3.782910 17 H 2.712772 2.125053 1.088688 2.147173 3.282890 18 C 1.533338 2.471441 3.199040 4.442658 4.976757 19 O 2.415872 2.729251 3.091347 4.076279 4.619966 20 O 2.358588 3.646694 4.390657 5.713303 6.287097 21 H 3.213931 4.353145 4.960059 6.202541 6.798345 22 H 1.091136 2.144694 3.474042 4.679006 4.897351 23 H 1.093269 2.157099 2.785030 4.223261 4.908487 6 7 8 9 10 6 C 0.000000 7 C 1.391100 0.000000 8 H 2.141585 1.082398 0.000000 9 H 1.085617 2.149878 2.465037 0.000000 10 O 2.318023 3.628952 4.459192 2.467188 0.000000 11 C 3.658948 4.864122 5.784171 3.907361 1.440372 12 H 4.335127 5.643411 6.474211 4.335515 2.019767 13 H 4.023703 5.100694 6.063576 4.401179 2.087469 14 H 4.025083 5.106269 6.071457 4.401276 2.088011 15 H 3.405925 3.927780 5.009435 4.280131 2.766690 16 Br 4.139226 3.753450 4.581462 5.136017 4.880391 17 H 3.685710 3.273306 4.187043 4.757047 4.477264 18 C 4.516205 3.396668 3.611616 5.363644 6.243326 19 O 4.368977 3.543431 3.944849 5.212340 5.786634 20 O 5.766186 4.552820 4.579362 6.571575 7.564998 21 H 6.351062 5.228128 5.282312 7.139861 8.029915 22 H 4.030229 2.644169 2.426776 4.722524 6.166012 23 H 4.515858 3.333406 3.637533 5.448653 6.238339 11 12 13 14 15 11 C 0.000000 12 H 1.085241 0.000000 13 H 1.091898 1.782942 0.000000 14 H 1.091670 1.783151 1.797207 0.000000 15 H 2.626771 3.708682 2.441093 2.417244 0.000000 16 Br 5.260966 6.279843 5.411222 4.772049 3.058196 17 H 4.889107 5.952680 4.596763 4.856029 2.509068 18 C 7.089952 8.046260 6.848807 7.284936 5.171555 19 O 6.521430 7.456017 6.132093 6.827763 4.706716 20 O 8.407802 9.373220 8.153642 8.565517 6.396069 21 H 8.809589 9.764077 8.447882 9.030623 6.814484 22 H 7.249964 8.139077 7.332714 7.339253 5.608913 23 H 7.043079 8.047277 7.034611 6.935843 4.916277 16 17 18 19 20 16 Br 0.000000 17 H 2.494974 0.000000 18 C 4.406998 2.864820 0.000000 19 O 4.680010 2.575048 1.203742 0.000000 20 O 5.270397 3.974406 1.331710 2.252375 0.000000 21 H 5.983054 4.393627 1.887454 2.345615 0.972812 22 H 4.138879 3.766814 2.145462 3.139849 2.614586 23 H 2.932062 2.815423 2.143051 3.065789 2.588657 21 22 23 21 H 0.000000 22 H 3.521489 0.000000 23 H 3.473642 1.761276 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 -2.205948 -0.288621 0.705480 2 6 0 -0.723367 -0.452342 0.615140 3 6 0 0.018480 0.243095 -0.460709 4 6 0 1.434774 -0.081489 -0.665637 5 6 0 2.064884 -0.969756 0.161008 6 6 0 1.314045 -1.560654 1.220077 7 6 0 -0.033807 -1.302777 1.448010 8 1 0 -0.539324 -1.799304 2.266240 9 1 0 1.849984 -2.252052 1.862963 10 8 0 3.339442 -1.357980 0.111058 11 6 0 4.186302 -0.818906 -0.921850 12 1 0 5.158145 -1.275202 -0.763541 13 1 0 3.802453 -1.091851 -1.906941 14 1 0 4.262516 0.265572 -0.822645 15 1 0 1.940358 0.426203 -1.474447 16 35 0 -0.006666 2.194644 0.085770 17 1 0 -0.561156 0.254918 -1.382188 18 6 0 -2.878209 -1.113083 -0.398809 19 8 0 -2.269800 -1.668677 -1.276390 20 8 0 -4.201043 -0.966126 -0.354483 21 1 0 -4.598624 -1.454176 -1.096169 22 1 0 -2.581648 -0.631577 1.670782 23 1 0 -2.511103 0.754407 0.586270 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7288854 0.4073807 0.2999112 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 1099.5600668952 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= 1.17D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262041/Gau-394145.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999949 -0.009319 -0.001600 -0.003631 Ang= -1.16 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.67681437 A.U. after 13 cycles NFock= 13 Conv=0.66D-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 -0.007529857 -0.002086945 0.001559157 2 6 -0.000440310 0.001135331 -0.001483354 3 6 -0.002183597 -0.000796125 -0.000939883 4 6 0.001593677 -0.000362197 -0.002279815 5 6 -0.004079881 0.000276768 -0.000644332 6 6 0.001786520 0.000055588 0.002639394 7 6 0.001537979 0.000207072 0.000035007 8 1 -0.000224609 -0.000505240 0.000032855 9 1 -0.000162982 0.000351484 -0.000295920 10 8 0.000827662 -0.000276059 0.001009102 11 6 -0.000504825 -0.000001925 -0.000345867 12 1 0.000091541 0.000012007 0.000077816 13 1 0.000103103 -0.000041258 0.000044087 14 1 0.000078452 0.000040743 0.000150345 15 1 -0.000289020 0.000039961 0.000671027 16 35 0.000379988 0.001811825 -0.000383932 17 1 0.000962445 -0.001797767 0.001549871 18 6 0.020560700 0.006640199 -0.000423976 19 8 -0.006304884 -0.002968987 0.000328572 20 8 -0.006716074 -0.001848077 -0.001078932 21 1 -0.000097475 -0.000124951 0.000047345 22 1 0.000124234 0.001447632 -0.000044388 23 1 0.000487212 -0.001209080 -0.000224178 ------------------------------------------------------------------- Cartesian Forces: Max 0.020560700 RMS 0.003170795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004617199 RMS 0.001251145 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 2.14D-04 DEPred=-1.11D-03 R=-1.93D-01 Trust test=-1.93D-01 RLast= 4.03D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00355 0.00690 0.01401 0.02142 0.02153 Eigenvalues --- 0.02184 0.02191 0.02208 0.02218 0.02251 Eigenvalues --- 0.02257 0.02396 0.03244 0.04099 0.04378 Eigenvalues --- 0.05116 0.05447 0.05552 0.09040 0.10226 Eigenvalues --- 0.10785 0.11015 0.12968 0.15778 0.15928 Eigenvalues --- 0.15994 0.16000 0.16000 0.16003 0.16081 Eigenvalues --- 0.16688 0.19823 0.21581 0.22627 0.23490 Eigenvalues --- 0.24569 0.24823 0.24935 0.25031 0.25066 Eigenvalues --- 0.26966 0.30565 0.32348 0.34355 0.34359 Eigenvalues --- 0.34370 0.34706 0.35086 0.35108 0.35494 Eigenvalues --- 0.35730 0.36156 0.40785 0.41122 0.42137 Eigenvalues --- 0.43456 0.45755 0.46091 0.48956 0.53115 Eigenvalues --- 0.53366 0.53634 1.04111 RFO step: Lambda=-1.42223793D-03 EMin= 3.55172982D-03 Quartic linear search produced a step of -0.54932. Iteration 1 RMS(Cart)= 0.04378612 RMS(Int)= 0.00239145 Iteration 2 RMS(Cart)= 0.00419318 RMS(Int)= 0.00006375 Iteration 3 RMS(Cart)= 0.00001968 RMS(Int)= 0.00006279 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82387 -0.00015 0.00060 0.00096 0.00156 2.82543 R2 2.89759 0.00027 -0.00078 0.00137 0.00060 2.89818 R3 2.06195 0.00027 0.00083 -0.00171 -0.00088 2.06107 R4 2.06598 -0.00030 -0.00155 0.00182 0.00027 2.06625 R5 2.79745 -0.00041 -0.00329 0.00534 0.00202 2.79947 R6 2.59960 0.00021 0.00098 0.00085 0.00183 2.60142 R7 5.27786 -0.00009 -0.03126 0.04218 0.01094 5.28880 R8 2.77297 -0.00016 0.01190 -0.01991 -0.00803 2.76494 R9 3.83005 0.00192 -0.00641 0.01063 0.00420 3.83425 R10 2.05732 0.00108 -0.00200 0.00802 0.00603 2.06335 R11 2.58375 0.00163 -0.00316 0.00823 0.00507 2.58882 R12 2.04190 0.00006 -0.00010 0.00075 0.00065 2.04255 R13 2.69546 -0.00264 0.00396 -0.01210 -0.00813 2.68733 R14 2.51959 0.00085 -0.00103 0.00254 0.00151 2.52110 R15 2.62880 0.00116 -0.00298 0.00574 0.00277 2.63157 R16 2.05152 -0.00002 0.00005 -0.00011 -0.00006 2.05146 R17 2.04544 0.00016 -0.00029 0.00108 0.00080 2.04623 R18 2.72191 -0.00023 -0.00080 0.00033 -0.00047 2.72144 R19 2.05081 0.00004 0.00007 -0.00003 0.00004 2.05085 R20 2.06339 0.00008 -0.00004 0.00036 0.00032 2.06371 R21 2.06296 0.00006 0.00004 0.00019 0.00023 2.06319 R22 2.27474 0.00059 -0.00067 0.00124 0.00058 2.27532 R23 2.51657 0.00096 0.00085 0.00057 0.00142 2.51799 R24 1.83835 0.00008 -0.00023 0.00085 0.00063 1.83897 A1 1.90979 0.00255 -0.00518 0.01983 0.01463 1.92441 A2 1.93977 -0.00146 -0.00380 0.00534 0.00147 1.94124 A3 1.95504 0.00031 0.00514 -0.00826 -0.00309 1.95196 A4 1.89354 0.00078 0.00225 -0.00009 0.00211 1.89565 A5 1.88817 -0.00248 0.00124 -0.01244 -0.01119 1.87698 A6 1.87572 0.00024 0.00052 -0.00511 -0.00460 1.87112 A7 2.08249 0.00096 0.00217 0.00234 0.00448 2.08697 A8 2.12757 0.00030 -0.00641 0.00880 0.00241 2.12998 A9 1.73373 -0.00000 -0.00083 0.00084 0.00007 1.73381 A10 2.07057 -0.00126 0.00398 -0.01045 -0.00647 2.06410 A11 2.17977 -0.00051 0.00244 -0.00579 -0.00338 2.17639 A12 2.07289 0.00009 -0.00435 0.00573 0.00140 2.07429 A13 1.93203 0.00138 -0.00438 0.02375 0.01941 1.95144 A14 1.83653 0.00057 0.00436 -0.00619 -0.00176 1.83477 A15 1.98021 -0.00167 0.00153 -0.02270 -0.02111 1.95910 A16 1.78355 0.00046 0.01758 -0.01830 -0.00076 1.78279 A17 2.09911 0.00070 0.00077 0.00224 0.00301 2.10212 A18 2.04004 0.00039 -0.00443 0.01052 0.00611 2.04615 A19 2.14382 -0.00110 0.00376 -0.01306 -0.00929 2.13453 A20 2.06627 -0.00059 -0.00003 -0.00089 -0.00092 2.06535 A21 2.22316 -0.00050 0.00165 -0.00670 -0.00506 2.21810 A22 1.99368 0.00109 -0.00160 0.00761 0.00601 1.99970 A23 2.15903 -0.00026 0.00033 -0.00335 -0.00302 2.15601 A24 2.03047 0.00050 0.00223 -0.00038 0.00184 2.03231 A25 2.09365 -0.00024 -0.00254 0.00370 0.00115 2.09480 A26 2.09564 0.00133 -0.00026 0.00626 0.00599 2.10163 A27 2.10268 -0.00051 -0.00165 0.00118 -0.00046 2.10223 A28 2.08442 -0.00082 0.00202 -0.00764 -0.00561 2.07881 A29 2.07137 0.00025 0.00333 -0.00822 -0.00489 2.06648 A30 1.83853 0.00010 0.00074 -0.00131 -0.00057 1.83795 A31 1.92487 0.00010 0.00002 0.00081 0.00083 1.92570 A32 1.92589 0.00016 -0.00027 0.00170 0.00143 1.92732 A33 1.91911 -0.00010 -0.00046 0.00041 -0.00005 1.91906 A34 1.91974 -0.00017 -0.00008 -0.00081 -0.00090 1.91885 A35 1.93355 -0.00009 0.00008 -0.00081 -0.00074 1.93282 A36 2.15511 0.00152 0.00193 0.00411 0.00630 2.16140 A37 1.93072 0.00014 0.00083 0.00354 0.00463 1.93535 A38 2.18617 -0.00056 0.00302 -0.00316 0.00011 2.18628 A39 1.90205 -0.00013 -0.00107 0.00265 0.00158 1.90363 D1 1.30762 -0.00141 0.02165 -0.06077 -0.03913 1.26849 D2 -1.75629 -0.00142 0.02519 -0.07071 -0.04554 -1.80183 D3 2.05313 -0.00092 0.02900 -0.07185 -0.04283 2.01030 D4 -2.88472 0.00030 0.01878 -0.04470 -0.02592 -2.91064 D5 0.33456 0.00029 0.02232 -0.05463 -0.03233 0.30223 D6 -2.13921 0.00079 0.02613 -0.05578 -0.02962 -2.16883 D7 -0.78621 -0.00021 0.02030 -0.05317 -0.03287 -0.81908 D8 2.43307 -0.00021 0.02384 -0.06311 -0.03929 2.39378 D9 -0.04070 0.00028 0.02765 -0.06425 -0.03657 -0.07727 D10 -0.13435 0.00304 0.10375 -0.12100 -0.01712 -0.15147 D11 -3.12309 -0.00437 -0.00072 -0.15112 -0.15190 3.00820 D12 -2.25336 0.00279 0.11013 -0.13951 -0.02931 -2.28267 D13 1.04108 -0.00462 0.00566 -0.16963 -0.16408 0.87700 D14 2.00001 0.00342 0.10764 -0.12676 -0.01905 1.98096 D15 -0.98873 -0.00398 0.00316 -0.15688 -0.15383 -1.14256 D16 -2.98223 -0.00034 -0.00305 -0.00318 -0.00626 -2.98849 D17 -0.64596 -0.00128 -0.01001 -0.00568 -0.01573 -0.66169 D18 0.08423 -0.00027 -0.00698 0.00727 0.00029 0.08451 D19 2.42050 -0.00121 -0.01394 0.00478 -0.00919 2.41131 D20 2.99408 0.00033 0.00082 0.01022 0.01101 3.00509 D21 -0.11541 0.00032 -0.00378 0.01771 0.01390 -0.10151 D22 -0.07034 0.00022 0.00442 -0.00020 0.00421 -0.06613 D23 3.10336 0.00022 -0.00018 0.00730 0.00710 3.11046 D24 -0.98805 0.00002 -0.00670 0.01650 0.00981 -0.97824 D25 2.18565 0.00002 -0.01130 0.02400 0.01270 2.19835 D26 -0.04656 0.00011 0.00362 -0.00637 -0.00273 -0.04929 D27 3.11631 0.00020 -0.00420 0.00904 0.00486 3.12118 D28 1.98564 -0.00035 -0.01073 0.01133 0.00060 1.98624 D29 -1.13467 -0.00026 -0.01855 0.02674 0.00819 -1.12648 D30 -2.36206 -0.00025 0.01346 -0.02419 -0.01073 -2.37279 D31 0.80081 -0.00016 0.00564 -0.00878 -0.00313 0.79768 D32 -0.00437 -0.00008 0.00218 -0.00218 -0.00000 -0.00438 D33 -3.13249 -0.00011 0.00004 -0.00383 -0.00378 -3.13626 D34 3.11463 -0.00016 0.01044 -0.01823 -0.00779 3.10684 D35 -0.01348 -0.00019 0.00830 -0.01987 -0.01156 -0.02504 D36 0.02043 0.00009 -0.00488 0.00981 0.00492 0.02535 D37 -3.12961 0.00012 -0.00206 0.00413 0.00204 -3.12757 D38 -3.13291 0.00010 -0.00300 0.01114 0.00815 -3.12476 D39 0.00024 0.00013 -0.00018 0.00546 0.00527 0.00550 D40 -0.01226 0.00002 0.00096 0.00097 0.00194 -0.01032 D41 -3.14085 0.00000 -0.00111 -0.00056 -0.00167 3.14067 D42 0.01902 -0.00015 0.00127 -0.00825 -0.00700 0.01202 D43 3.12884 -0.00014 0.00578 -0.01551 -0.00976 3.11908 D44 -3.11384 -0.00018 -0.00165 -0.00235 -0.00402 -3.11786 D45 -0.00401 -0.00017 0.00285 -0.00961 -0.00678 -0.01080 D46 -3.13892 0.00003 -0.00015 0.00229 0.00215 -3.13677 D47 -1.06891 0.00002 -0.00026 0.00245 0.00219 -1.06672 D48 1.07299 0.00009 -0.00033 0.00313 0.00280 1.07579 D49 3.08200 0.00401 0.06045 0.00085 0.06102 -3.14016 D50 0.09657 -0.00378 -0.04632 -0.03072 -0.07676 0.01981 Item Value Threshold Converged? Maximum Force 0.004617 0.000450 NO RMS Force 0.001251 0.000300 NO Maximum Displacement 0.246076 0.001800 NO RMS Displacement 0.042824 0.001200 NO Predicted change in Energy=-1.262008D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068700 0.027146 -0.030276 2 6 0 -0.093539 0.120586 1.461749 3 6 0 1.181489 0.115603 2.215984 4 6 0 1.138356 0.011743 3.674800 5 6 0 -0.062590 -0.021114 4.333126 6 6 0 -1.256292 0.053575 3.563843 7 6 0 -1.271893 0.129132 2.173417 8 1 0 -2.223794 0.162044 1.658345 9 1 0 -2.189952 0.038541 4.117512 10 8 0 -0.255903 -0.107375 5.650333 11 6 0 0.898026 -0.188541 6.508132 12 1 0 0.501549 -0.254764 7.516208 13 1 0 1.480399 -1.083036 6.277191 14 1 0 1.511530 0.708954 6.407495 15 1 0 2.084251 -0.009049 4.197424 16 35 0 2.008416 1.929607 1.838606 17 1 0 1.911353 -0.565944 1.774411 18 6 0 0.312518 -1.392658 -0.467222 19 8 0 0.698123 -2.246226 0.289387 20 8 0 0.179334 -1.535954 -1.785245 21 1 0 0.426091 -2.444139 -2.032869 22 1 0 -1.041472 0.273486 -0.457583 23 1 0 0.660475 0.713879 -0.468744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495154 0.000000 3 C 2.572253 1.481416 0.000000 4 C 3.896770 2.535155 1.463145 0.000000 5 C 4.363673 2.875038 2.459413 1.369943 0.000000 6 C 3.785335 2.403182 2.786278 2.397582 1.422076 7 C 2.512835 1.376613 2.453789 2.842048 2.479784 8 H 2.741180 2.139710 3.450953 3.923358 3.443661 9 H 4.658754 3.384488 3.871480 3.357729 2.139092 10 O 5.685285 4.197924 3.729688 2.420925 1.334109 11 C 6.613007 5.152159 4.312237 2.850551 2.383583 12 H 7.573248 6.095203 5.356479 3.902943 3.241120 13 H 6.589109 5.207155 4.244936 2.843936 2.699608 14 H 6.663850 5.232861 4.246146 2.844817 2.704415 15 H 4.744466 3.499070 2.180968 1.080872 2.151159 16 Br 3.380309 2.798713 2.028998 2.794068 3.783782 17 H 2.743950 2.142118 1.091877 2.131367 3.277241 18 C 1.533653 2.485099 3.198368 4.450922 5.006514 19 O 2.420419 2.757347 3.086042 4.093074 4.677781 20 O 2.363201 3.655345 4.443173 5.755622 6.307751 21 H 3.219076 4.365797 5.017536 6.254293 6.829038 22 H 1.090669 2.146110 3.480581 4.679397 4.898560 23 H 1.093413 2.155767 2.799491 4.229695 4.911312 6 7 8 9 10 6 C 0.000000 7 C 1.392564 0.000000 8 H 2.139801 1.082819 0.000000 9 H 1.085586 2.151870 2.462499 0.000000 10 O 2.319510 3.630030 4.458829 2.472119 0.000000 11 C 3.656302 4.857903 5.778331 3.911807 1.440125 12 H 4.336620 5.642508 6.474240 4.345266 2.019145 13 H 4.017912 5.087772 6.050207 4.403819 2.087968 14 H 4.022029 5.100104 6.066810 4.403912 2.088901 15 H 3.400672 3.921658 5.003544 4.275214 2.756254 16 Br 4.141769 3.756892 4.590031 5.137688 4.879109 17 H 3.690507 3.282590 4.200343 4.761956 4.464310 18 C 4.560947 3.434993 3.656229 5.415762 6.276905 19 O 4.453188 3.615642 4.026340 5.311844 5.850179 20 O 5.761975 4.533164 4.529518 6.552487 7.584068 21 H 6.355484 5.215144 5.238239 7.129837 8.059602 22 H 4.033159 2.645013 2.426408 4.722891 6.169993 23 H 4.513507 3.325205 3.626022 5.441944 6.241579 11 12 13 14 15 11 C 0.000000 12 H 1.085263 0.000000 13 H 1.092069 1.783072 0.000000 14 H 1.091793 1.782711 1.796991 0.000000 15 H 2.603597 3.685058 2.417336 2.393314 0.000000 16 Br 5.246332 6.267160 5.390348 4.755170 3.054204 17 H 4.855655 5.920525 4.552816 4.821898 2.492192 18 C 7.102696 8.066331 6.851783 7.288083 5.178063 19 O 6.553383 7.498767 6.149696 6.842950 4.711589 20 O 8.432802 9.394802 8.179289 8.598567 6.461616 21 H 8.846421 9.797140 8.486535 9.075237 6.891714 22 H 7.245434 8.138876 7.318276 7.337353 5.614184 23 H 7.039005 8.045060 7.029140 6.928707 4.931824 16 17 18 19 20 16 Br 0.000000 17 H 2.498262 0.000000 18 C 4.385243 2.874830 0.000000 19 O 4.642686 2.549622 1.204047 0.000000 20 O 5.337410 4.075777 1.332462 2.253381 0.000000 21 H 6.051589 4.497667 1.889382 2.346497 0.973143 22 H 4.161375 3.795473 2.146955 3.151683 2.554824 23 H 2.935780 2.869561 2.135081 3.055880 2.650739 21 22 23 21 H 0.000000 22 H 3.467096 0.000000 23 H 3.531926 1.758037 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 -2.207380 -0.281688 0.699737 2 6 0 -0.725536 -0.458188 0.607693 3 6 0 0.028999 0.239372 -0.459396 4 6 0 1.440198 -0.091968 -0.658202 5 6 0 2.065536 -0.988914 0.167136 6 6 0 1.310578 -1.579600 1.217578 7 6 0 -0.039637 -1.317783 1.435766 8 1 0 -0.550230 -1.824056 2.245383 9 1 0 1.839837 -2.275498 1.861090 10 8 0 3.339336 -1.381474 0.110776 11 6 0 4.179442 -0.834860 -0.923340 12 1 0 5.151274 -1.294885 -0.775977 13 1 0 3.788260 -1.097611 -1.908506 14 1 0 4.260158 0.248615 -0.815727 15 1 0 1.960453 0.418390 -1.456421 16 35 0 0.016450 2.191184 0.094778 17 1 0 -0.526282 0.263817 -1.399215 18 6 0 -2.903881 -1.036312 -0.439351 19 8 0 -2.320428 -1.547288 -1.360336 20 8 0 -4.226423 -1.025559 -0.277420 21 1 0 -4.640633 -1.511323 -1.011908 22 1 0 -2.591164 -0.654566 1.650121 23 1 0 -2.497228 0.769889 0.624061 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7308629 0.4038364 0.2990930 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 1098.4427563378 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= 1.15D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262041/Gau-394145.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999903 -0.013722 -0.002384 -0.000095 Ang= -1.60 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004424 -0.000853 0.003503 Ang= -0.65 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) = -3148.67842208 A.U. after 13 cycles NFock= 13 Conv=0.89D-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 -0.002197922 -0.000905910 0.001023950 2 6 0.000412996 0.000088209 -0.001045420 3 6 0.000441989 -0.001623912 -0.002289930 4 6 -0.000610413 0.000928995 0.001710181 5 6 -0.001096556 -0.000143074 0.000070104 6 6 0.001073116 -0.000104311 0.001310648 7 6 0.001022819 -0.000166371 -0.001156837 8 1 0.000118903 -0.000146197 -0.000141960 9 1 -0.000273660 0.000364685 -0.000506146 10 8 0.001085698 -0.000026750 0.000131764 11 6 -0.000673963 -0.000028295 0.000364339 12 1 0.000165447 -0.000031136 0.000113914 13 1 -0.000028562 -0.000029234 0.000070474 14 1 -0.000054902 0.000050182 0.000097975 15 1 -0.000131162 -0.000260622 -0.000252771 16 35 0.000201612 0.001258692 -0.000335554 17 1 -0.001561903 -0.000637912 -0.000108537 18 6 0.002479721 -0.000766547 0.000900214 19 8 0.000053997 0.000558341 -0.000664584 20 8 -0.001437102 0.000621896 0.000054642 21 1 0.000233329 0.000329871 0.000482750 22 1 0.000122472 0.000362611 -0.000039961 23 1 0.000654047 0.000306791 0.000210745 ------------------------------------------------------------------- Cartesian Forces: Max 0.002479721 RMS 0.000813912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002255887 RMS 0.000611573 Search for a local minimum. Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 7 DE= -1.39D-03 DEPred=-1.26D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 1.2000D+00 1.6451D+00 Trust test= 1.10D+00 RLast= 5.48D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.00672 0.01400 0.02146 0.02153 Eigenvalues --- 0.02189 0.02202 0.02209 0.02220 0.02244 Eigenvalues --- 0.02256 0.02381 0.03276 0.04036 0.04507 Eigenvalues --- 0.05160 0.05255 0.05465 0.09226 0.10214 Eigenvalues --- 0.10784 0.12277 0.13157 0.15824 0.15966 Eigenvalues --- 0.15995 0.16000 0.16000 0.16077 0.16341 Eigenvalues --- 0.16573 0.19825 0.21378 0.22651 0.23541 Eigenvalues --- 0.24817 0.24876 0.24997 0.25050 0.25979 Eigenvalues --- 0.27029 0.30612 0.32862 0.34355 0.34366 Eigenvalues --- 0.34370 0.34777 0.35091 0.35312 0.35498 Eigenvalues --- 0.35730 0.36170 0.41126 0.42125 0.43122 Eigenvalues --- 0.44474 0.45411 0.46816 0.48977 0.53030 Eigenvalues --- 0.53375 0.53869 1.04303 RFO step: Lambda=-9.88802269D-04 EMin= 2.02427262D-03 Quartic linear search produced a step of 0.37212. Iteration 1 RMS(Cart)= 0.08596344 RMS(Int)= 0.00847825 Iteration 2 RMS(Cart)= 0.00971247 RMS(Int)= 0.00012758 Iteration 3 RMS(Cart)= 0.00014435 RMS(Int)= 0.00008568 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82543 -0.00200 0.00017 -0.00781 -0.00764 2.81779 R2 2.89818 -0.00058 0.00075 -0.00194 -0.00119 2.89699 R3 2.06107 -0.00001 -0.00089 -0.00062 -0.00151 2.05956 R4 2.06625 0.00054 0.00115 0.00238 0.00353 2.06978 R5 2.79947 -0.00141 0.00298 -0.00199 0.00104 2.80051 R6 2.60142 -0.00131 0.00001 -0.00414 -0.00413 2.59729 R7 5.28880 -0.00022 0.02525 0.00980 0.03500 5.32380 R8 2.76494 0.00226 -0.01105 0.00106 -0.00998 2.75496 R9 3.83425 0.00144 0.00591 0.00971 0.01566 3.84991 R10 2.06335 -0.00060 0.00360 -0.00105 0.00255 2.06590 R11 2.58882 0.00032 0.00403 0.00288 0.00691 2.59572 R12 2.04255 -0.00023 0.00031 -0.00054 -0.00024 2.04232 R13 2.68733 -0.00056 -0.00571 -0.00423 -0.00994 2.67739 R14 2.52110 0.00070 0.00126 0.00193 0.00319 2.52429 R15 2.63157 0.00082 0.00305 0.00316 0.00620 2.63777 R16 2.05146 -0.00003 -0.00005 -0.00005 -0.00011 2.05136 R17 2.04623 -0.00004 0.00049 0.00017 0.00066 2.04689 R18 2.72144 -0.00008 0.00037 -0.00009 0.00028 2.72172 R19 2.05085 0.00005 -0.00003 0.00018 0.00015 2.05100 R20 2.06371 -0.00001 0.00015 0.00002 0.00016 2.06387 R21 2.06319 0.00000 0.00006 0.00003 0.00009 2.06328 R22 2.27532 -0.00080 0.00067 -0.00074 -0.00008 2.27524 R23 2.51799 -0.00051 -0.00005 -0.00128 -0.00133 2.51666 R24 1.83897 -0.00037 0.00039 -0.00067 -0.00028 1.83869 A1 1.92441 0.00071 0.00896 0.01011 0.01889 1.94331 A2 1.94124 -0.00049 0.00312 0.00104 0.00381 1.94505 A3 1.95196 -0.00019 -0.00463 -0.00803 -0.01254 1.93942 A4 1.89565 0.00053 -0.00074 0.01275 0.01167 1.90732 A5 1.87698 -0.00074 -0.00501 -0.01483 -0.01970 1.85728 A6 1.87112 0.00017 -0.00206 -0.00127 -0.00328 1.86784 A7 2.08697 0.00049 0.00020 0.00548 0.00558 2.09255 A8 2.12998 -0.00027 0.00524 -0.00079 0.00442 2.13441 A9 1.73381 -0.00011 0.00059 -0.00462 -0.00394 1.72987 A10 2.06410 -0.00021 -0.00511 -0.00405 -0.00917 2.05494 A11 2.17639 0.00001 -0.00291 0.00047 -0.00256 2.17383 A12 2.07429 -0.00004 0.00347 0.00145 0.00490 2.07919 A13 1.95144 -0.00092 0.01019 -0.00459 0.00564 1.95708 A14 1.83477 0.00008 -0.00361 -0.00513 -0.00886 1.82592 A15 1.95910 0.00069 -0.00889 0.00044 -0.00858 1.95052 A16 1.78279 0.00052 -0.01219 0.00758 -0.00496 1.77783 A17 2.10212 0.00024 0.00060 0.00253 0.00310 2.10522 A18 2.04615 -0.00027 0.00527 0.00022 0.00546 2.05162 A19 2.13453 0.00003 -0.00600 -0.00258 -0.00861 2.12592 A20 2.06535 -0.00099 -0.00032 -0.00463 -0.00496 2.06039 A21 2.21810 0.00079 -0.00300 0.00188 -0.00112 2.21698 A22 1.99970 0.00020 0.00332 0.00279 0.00611 2.00580 A23 2.15601 0.00032 -0.00135 0.00067 -0.00070 2.15532 A24 2.03231 0.00045 -0.00082 0.00487 0.00405 2.03637 A25 2.09480 -0.00077 0.00215 -0.00549 -0.00334 2.09146 A26 2.10163 0.00070 0.00241 0.00464 0.00703 2.10865 A27 2.10223 -0.00053 0.00095 -0.00236 -0.00141 2.10081 A28 2.07881 -0.00016 -0.00346 -0.00203 -0.00549 2.07332 A29 2.06648 0.00212 -0.00407 0.00919 0.00512 2.07160 A30 1.83795 0.00026 -0.00071 0.00168 0.00097 1.83893 A31 1.92570 0.00001 0.00029 0.00021 0.00050 1.92620 A32 1.92732 -0.00001 0.00072 0.00019 0.00091 1.92823 A33 1.91906 -0.00015 0.00029 -0.00110 -0.00080 1.91826 A34 1.91885 -0.00015 -0.00028 -0.00143 -0.00171 1.91714 A35 1.93282 0.00005 -0.00033 0.00047 0.00014 1.93296 A36 2.16140 0.00100 0.00104 0.00601 0.00687 2.16827 A37 1.93535 -0.00165 0.00116 -0.00802 -0.00704 1.92831 A38 2.18628 0.00065 -0.00201 0.00235 0.00017 2.18644 A39 1.90363 -0.00081 0.00131 -0.00552 -0.00420 1.89942 D1 1.26849 -0.00092 -0.02923 -0.08431 -0.11356 1.15493 D2 -1.80183 -0.00102 -0.03401 -0.09478 -0.12893 -1.93076 D3 2.01030 -0.00061 -0.03558 -0.08907 -0.12474 1.88556 D4 -2.91064 -0.00009 -0.02237 -0.06083 -0.08307 -2.99371 D5 0.30223 -0.00019 -0.02715 -0.07129 -0.09844 0.20379 D6 -2.16883 0.00021 -0.02872 -0.06559 -0.09425 -2.26308 D7 -0.81908 -0.00034 -0.02598 -0.06718 -0.09308 -0.91217 D8 2.39378 -0.00044 -0.03077 -0.07764 -0.10845 2.28533 D9 -0.07727 -0.00003 -0.03234 -0.07194 -0.10427 -0.18154 D10 -0.15147 -0.00017 -0.07666 -0.11019 -0.18673 -0.33820 D11 3.00820 -0.00046 -0.05603 -0.12999 -0.18589 2.82230 D12 -2.28267 -0.00036 -0.08551 -0.12608 -0.21171 -2.49438 D13 0.87700 -0.00064 -0.06489 -0.14589 -0.21087 0.66612 D14 1.98096 -0.00044 -0.08001 -0.12333 -0.20337 1.77759 D15 -1.14256 -0.00072 -0.05939 -0.14314 -0.20253 -1.34509 D16 -2.98849 -0.00046 -0.00026 -0.01909 -0.01930 -3.00778 D17 -0.66169 -0.00046 0.00093 -0.02206 -0.02106 -0.68276 D18 0.08451 -0.00037 0.00483 -0.00891 -0.00410 0.08042 D19 2.41131 -0.00037 0.00603 -0.01187 -0.00586 2.40544 D20 3.00509 0.00053 0.00354 0.02292 0.02646 3.03155 D21 -0.10151 0.00029 0.00773 0.01427 0.02199 -0.07952 D22 -0.06613 0.00041 -0.00143 0.01221 0.01084 -0.05529 D23 3.11046 0.00017 0.00276 0.00357 0.00637 3.11683 D24 -0.97824 -0.00007 0.00819 0.01365 0.02182 -0.95642 D25 2.19835 -0.00031 0.01238 0.00501 0.01735 2.21570 D26 -0.04929 0.00008 -0.00347 0.00227 -0.00120 -0.05050 D27 3.12118 -0.00013 0.00465 -0.00406 0.00062 3.12180 D28 1.98624 -0.00017 0.00749 0.00113 0.00854 1.99477 D29 -1.12648 -0.00038 0.01561 -0.00520 0.01037 -1.11612 D30 -2.37279 0.00078 -0.01311 0.00741 -0.00554 -2.37833 D31 0.79768 0.00057 -0.00499 0.00108 -0.00371 0.79396 D32 -0.00438 0.00011 -0.00148 0.00064 -0.00085 -0.00523 D33 -3.13626 -0.00002 -0.00144 -0.00347 -0.00495 -3.14122 D34 3.10684 0.00033 -0.00997 0.00735 -0.00251 3.10433 D35 -0.02504 0.00019 -0.00993 0.00324 -0.00661 -0.03166 D36 0.02535 -0.00005 0.00513 0.00281 0.00791 0.03326 D37 -3.12757 0.00002 0.00215 0.00781 0.00993 -3.11765 D38 -3.12476 0.00007 0.00507 0.00642 0.01149 -3.11327 D39 0.00550 0.00015 0.00208 0.01142 0.01350 0.01901 D40 -0.01032 0.00010 0.00007 0.00435 0.00445 -0.00587 D41 3.14067 -0.00003 0.00013 0.00041 0.00051 3.14118 D42 0.01202 -0.00024 -0.00347 -0.00959 -0.01311 -0.00109 D43 3.11908 -0.00001 -0.00754 -0.00107 -0.00864 3.11045 D44 -3.11786 -0.00033 -0.00038 -0.01482 -0.01524 -3.13309 D45 -0.01080 -0.00010 -0.00445 -0.00630 -0.01076 -0.02155 D46 -3.13677 0.00004 0.00090 0.00437 0.00526 -3.13151 D47 -1.06672 0.00002 0.00099 0.00414 0.00513 -1.06160 D48 1.07579 0.00007 0.00126 0.00500 0.00626 1.08205 D49 -3.14016 -0.00008 -0.01824 -0.00709 -0.02529 3.11773 D50 0.01981 -0.00037 0.00281 -0.02729 -0.02452 -0.00471 Item Value Threshold Converged? Maximum Force 0.002256 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.664360 0.001800 NO RMS Displacement 0.086711 0.001200 NO Predicted change in Energy=-6.665502D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097489 0.009637 -0.026570 2 6 0 -0.113379 0.097211 1.461883 3 6 0 1.161224 0.065724 2.217275 4 6 0 1.122000 -0.017751 3.672218 5 6 0 -0.077453 -0.007201 4.341527 6 6 0 -1.266129 0.093320 3.577127 7 6 0 -1.282980 0.143235 2.182275 8 1 0 -2.238013 0.190673 1.673438 9 1 0 -2.199936 0.122829 4.129856 10 8 0 -0.261952 -0.076430 5.662709 11 6 0 0.892421 -0.181206 6.517595 12 1 0 0.498506 -0.232807 7.527614 13 1 0 1.452600 -1.090706 6.289971 14 1 0 1.527295 0.700777 6.411986 15 1 0 2.066357 -0.058038 4.196223 16 35 0 2.059314 1.852644 1.828846 17 1 0 1.875905 -0.642585 1.789874 18 6 0 0.407202 -1.358446 -0.499638 19 8 0 1.049688 -2.115774 0.181023 20 8 0 0.054897 -1.572763 -1.765946 21 1 0 0.405095 -2.435760 -2.047577 22 1 0 -1.085976 0.193664 -0.447098 23 1 0 0.578578 0.755248 -0.458589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491112 0.000000 3 C 2.573392 1.481965 0.000000 4 C 3.894732 2.534750 1.457864 0.000000 5 C 4.368176 2.881760 2.460099 1.373598 0.000000 6 C 3.789374 2.408963 2.782445 2.392601 1.416814 7 C 2.510425 1.374427 2.445683 2.833686 2.477558 8 H 2.739461 2.137186 3.444733 3.915131 3.438877 9 H 4.659289 3.387102 3.867638 3.356256 2.136972 10 O 5.692306 4.207037 3.730503 2.425040 1.335797 11 C 6.621362 5.162302 4.315782 2.859299 2.388766 12 H 7.581536 6.105441 5.359852 3.911402 3.245578 13 H 6.596379 5.212856 4.243711 2.848361 2.703975 14 H 6.676272 5.249726 4.258274 2.861271 2.713531 15 H 4.745396 3.500280 2.179637 1.080747 2.149330 16 Br 3.389843 2.817232 2.037283 2.788361 3.786603 17 H 2.760280 2.147586 1.093226 2.121794 3.275707 18 C 1.533023 2.497500 3.158865 4.439908 5.049518 19 O 2.424146 2.809027 2.986252 4.073742 4.798575 20 O 2.356404 3.638133 4.446869 5.755901 6.306324 21 H 3.212014 4.359022 5.001812 6.251143 6.852110 22 H 1.089870 2.144635 3.487859 4.678528 4.897795 23 H 1.095282 2.144768 2.824034 4.237500 4.904368 6 7 8 9 10 6 C 0.000000 7 C 1.395846 0.000000 8 H 2.139642 1.083169 0.000000 9 H 1.085530 2.152742 2.457650 0.000000 10 O 2.320956 3.633754 4.459870 2.478936 0.000000 11 C 3.658012 4.861340 5.779599 3.918725 1.440273 12 H 4.338968 5.646924 6.476052 4.353485 2.020055 13 H 4.019070 5.087158 6.047721 4.413591 2.088516 14 H 4.025997 5.108714 6.073845 4.408446 2.089707 15 H 3.392882 3.913381 4.995388 4.270641 2.751716 16 Br 4.148527 3.770666 4.610132 5.140829 4.879355 17 H 3.688931 3.278726 4.199071 4.761708 4.459800 18 C 4.639793 3.507766 3.757552 5.515756 6.329759 19 O 4.666544 3.814377 4.284388 5.582534 5.994014 20 O 5.750597 4.508105 4.494053 6.536038 7.584478 21 H 6.389565 5.233782 5.265941 7.175880 8.090729 22 H 4.029505 2.637226 2.413270 4.711097 6.171038 23 H 4.486435 3.288484 3.577356 5.401289 6.234458 11 12 13 14 15 11 C 0.000000 12 H 1.085344 0.000000 13 H 1.092155 1.782707 0.000000 14 H 1.091838 1.781743 1.797186 0.000000 15 H 2.604239 3.686037 2.413894 2.403330 0.000000 16 Br 5.242380 6.265874 5.378945 4.755525 3.042240 17 H 4.850923 5.914965 4.542122 4.825979 2.483643 18 C 7.131822 8.106305 6.874833 7.298325 5.147326 19 O 6.627173 7.604063 6.207443 6.854631 4.624903 20 O 8.441263 9.400134 8.190467 8.614842 6.472080 21 H 8.870325 9.825784 8.510062 9.091832 6.884649 22 H 7.249933 8.141775 7.313144 7.357540 5.617917 23 H 7.045749 8.047491 7.050853 6.935982 4.954008 16 17 18 19 20 16 Br 0.000000 17 H 2.502264 0.000000 18 C 4.296790 2.812723 0.000000 19 O 4.413956 2.332664 1.204007 0.000000 20 O 5.354776 4.101847 1.331761 2.252811 0.000000 21 H 6.012779 4.483837 1.885929 2.341912 0.972995 22 H 4.221965 3.804747 2.154388 3.207663 2.482179 23 H 2.937553 2.948319 2.121028 2.978895 2.720856 21 22 23 21 H 0.000000 22 H 3.420336 0.000000 23 H 3.568966 1.756772 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 -2.188446 -0.388555 0.735069 2 6 0 -0.709778 -0.537604 0.613659 3 6 0 0.023740 0.206340 -0.437398 4 6 0 1.437606 -0.077098 -0.651897 5 6 0 2.099675 -0.977465 0.146713 6 6 0 1.370011 -1.611980 1.182253 7 6 0 0.009034 -1.399019 1.407589 8 1 0 -0.479967 -1.947018 2.203722 9 1 0 1.920522 -2.301904 1.814170 10 8 0 3.385100 -1.331588 0.065278 11 6 0 4.202938 -0.735743 -0.959658 12 1 0 5.186409 -1.177852 -0.835985 13 1 0 3.808345 -0.977285 -1.948979 14 1 0 4.262474 0.345535 -0.820356 15 1 0 1.942865 0.466717 -1.437386 16 35 0 -0.026209 2.156057 0.151357 17 1 0 -0.529892 0.241796 -1.379405 18 6 0 -2.909655 -0.964542 -0.488963 19 8 0 -2.383701 -1.163326 -1.553618 20 8 0 -4.192957 -1.187614 -0.211545 21 1 0 -4.631481 -1.531523 -1.009131 22 1 0 -2.565122 -0.873060 1.635729 23 1 0 -2.475127 0.666843 0.794986 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7458811 0.3976275 0.3013079 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 1098.9405864598 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= 1.12D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262041/Gau-394145.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999714 -0.023079 -0.002548 -0.005793 Ang= -2.74 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.67937424 A.U. after 15 cycles NFock= 15 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 -0.001773893 0.000598254 0.000973677 2 6 0.002262917 0.000715445 0.001286656 3 6 0.002777950 0.000473740 -0.003519043 4 6 -0.003024326 0.001723386 0.005934154 5 6 0.002250728 -0.000879633 0.001239623 6 6 -0.000687082 0.000233496 -0.000756107 7 6 -0.001481710 -0.000818220 -0.000310562 8 1 0.000223585 0.000084531 -0.000107957 9 1 -0.000227682 0.000119123 -0.000456652 10 8 0.000633398 0.000315041 -0.000997002 11 6 -0.000374479 0.000030080 -0.000119356 12 1 -0.000037446 -0.000062970 -0.000008972 13 1 -0.000040480 0.000019187 0.000075381 14 1 -0.000054418 0.000019913 -0.000064895 15 1 0.000370520 -0.000390715 -0.000783350 16 35 -0.000559211 -0.000622143 -0.000331621 17 1 -0.002467580 -0.000769391 -0.001769173 18 6 0.001802194 -0.001166715 0.000920916 19 8 -0.000099137 0.000516432 -0.001727663 20 8 -0.000540463 -0.000242138 0.000123797 21 1 0.000166029 0.000035718 -0.000126359 22 1 0.000127148 -0.000183842 0.000350156 23 1 0.000753437 0.000251421 0.000174353 ------------------------------------------------------------------- Cartesian Forces: Max 0.005934154 RMS 0.001287251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004447132 RMS 0.000818916 Search for a local minimum. Step number 8 out of a maximum of 123 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 DE= -9.52D-04 DEPred=-6.67D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 5.94D-01 DXNew= 2.0182D+00 1.7809D+00 Trust test= 1.43D+00 RLast= 5.94D-01 DXMaxT set to 1.78D+00 ITU= 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00060 0.00659 0.01401 0.02147 0.02161 Eigenvalues --- 0.02187 0.02200 0.02208 0.02219 0.02236 Eigenvalues --- 0.02256 0.02363 0.03130 0.03956 0.04411 Eigenvalues --- 0.05127 0.05273 0.05483 0.09374 0.10204 Eigenvalues --- 0.10778 0.12941 0.13307 0.15847 0.15991 Eigenvalues --- 0.15998 0.16000 0.16008 0.16138 0.16309 Eigenvalues --- 0.17095 0.19836 0.21748 0.23009 0.23768 Eigenvalues --- 0.24736 0.24890 0.25031 0.25250 0.25954 Eigenvalues --- 0.27718 0.31407 0.33882 0.34355 0.34369 Eigenvalues --- 0.34451 0.34809 0.35092 0.35336 0.35499 Eigenvalues --- 0.35729 0.36200 0.41366 0.42133 0.42769 Eigenvalues --- 0.44895 0.46406 0.48087 0.49798 0.53341 Eigenvalues --- 0.53466 0.56405 1.04344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-1.40197888D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.14513653 RMS(Int)= 0.08446843 Iteration 2 RMS(Cart)= 0.08584643 RMS(Int)= 0.03305353 Iteration 3 RMS(Cart)= 0.04496956 RMS(Int)= 0.00238596 Iteration 4 RMS(Cart)= 0.00297987 RMS(Int)= 0.00051540 Iteration 5 RMS(Cart)= 0.00000905 RMS(Int)= 0.00051536 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81779 -0.00067 -0.01528 0.00021 -0.01506 2.80273 R2 2.89699 0.00145 -0.00238 0.01271 0.01033 2.90732 R3 2.05956 -0.00028 -0.00302 -0.00251 -0.00553 2.05403 R4 2.06978 0.00057 0.00706 0.00328 0.01034 2.08013 R5 2.80051 -0.00174 0.00208 -0.00477 -0.00266 2.79785 R6 2.59729 0.00024 -0.00826 0.00370 -0.00460 2.59269 R7 5.32380 -0.00074 0.06999 0.00375 0.07331 5.39711 R8 2.75496 0.00445 -0.01996 0.00978 -0.01019 2.74477 R9 3.84991 -0.00007 0.03131 -0.00039 0.03148 3.88139 R10 2.06590 -0.00042 0.00510 0.00190 0.00700 2.07290 R11 2.59572 -0.00121 0.01382 -0.00275 0.01110 2.60683 R12 2.04232 -0.00004 -0.00047 0.00054 0.00006 2.04238 R13 2.67739 0.00161 -0.01988 0.00286 -0.01698 2.66042 R14 2.52429 -0.00114 0.00638 -0.00466 0.00172 2.52601 R15 2.63777 -0.00039 0.01240 -0.00092 0.01149 2.64926 R16 2.05136 -0.00003 -0.00021 -0.00021 -0.00042 2.05094 R17 2.04689 -0.00014 0.00132 -0.00034 0.00098 2.04787 R18 2.72172 -0.00048 0.00056 -0.00231 -0.00175 2.71997 R19 2.05100 0.00001 0.00030 -0.00004 0.00026 2.05127 R20 2.06387 -0.00005 0.00033 -0.00017 0.00016 2.06403 R21 2.06328 -0.00001 0.00017 0.00002 0.00019 2.06347 R22 2.27524 -0.00136 -0.00015 -0.00184 -0.00199 2.27325 R23 2.51666 0.00014 -0.00265 0.00160 -0.00105 2.51562 R24 1.83869 0.00006 -0.00056 0.00114 0.00058 1.83928 A1 1.94331 0.00259 0.03779 0.03381 0.07045 2.01376 A2 1.94505 -0.00114 0.00762 -0.00891 -0.00429 1.94076 A3 1.93942 -0.00057 -0.02507 -0.00985 -0.03366 1.90576 A4 1.90732 -0.00033 0.02333 0.00038 0.02150 1.92882 A5 1.85728 -0.00127 -0.03941 -0.01939 -0.05738 1.79990 A6 1.86784 0.00063 -0.00656 0.00240 -0.00405 1.86379 A7 2.09255 0.00012 0.01116 0.00565 0.01605 2.10860 A8 2.13441 -0.00101 0.00885 -0.00734 0.00123 2.13563 A9 1.72987 -0.00028 -0.00788 -0.01218 -0.01929 1.71058 A10 2.05494 0.00090 -0.01834 0.00251 -0.01600 2.03894 A11 2.17383 0.00084 -0.00512 0.01101 0.00546 2.17929 A12 2.07919 -0.00078 0.00980 -0.00277 0.00701 2.08620 A13 1.95708 -0.00232 0.01128 -0.02698 -0.01560 1.94148 A14 1.82592 0.00019 -0.01771 -0.00246 -0.01988 1.80604 A15 1.95052 0.00251 -0.01716 0.02216 0.00497 1.95548 A16 1.77783 0.00033 -0.00991 0.00916 -0.00097 1.77687 A17 2.10522 -0.00004 0.00620 0.00121 0.00729 2.11251 A18 2.05162 -0.00086 0.01093 -0.00678 0.00417 2.05579 A19 2.12592 0.00091 -0.01722 0.00597 -0.01122 2.11471 A20 2.06039 -0.00023 -0.00993 0.00034 -0.00963 2.05076 A21 2.21698 0.00047 -0.00224 -0.00114 -0.00336 2.21362 A22 2.00580 -0.00024 0.01221 0.00076 0.01299 2.01879 A23 2.15532 0.00024 -0.00139 -0.00093 -0.00241 2.15291 A24 2.03637 0.00041 0.00810 0.00439 0.01253 2.04889 A25 2.09146 -0.00065 -0.00668 -0.00345 -0.01009 2.08138 A26 2.10865 -0.00006 0.01405 0.00054 0.01432 2.12298 A27 2.10081 -0.00017 -0.00282 -0.00025 -0.00306 2.09775 A28 2.07332 0.00024 -0.01097 0.00009 -0.01088 2.06244 A29 2.07160 0.00061 0.01024 -0.00407 0.00617 2.07777 A30 1.83893 -0.00005 0.00194 -0.00250 -0.00056 1.83837 A31 1.92620 0.00007 0.00100 0.00129 0.00229 1.92849 A32 1.92823 -0.00011 0.00182 -0.00059 0.00122 1.92945 A33 1.91826 -0.00005 -0.00160 -0.00009 -0.00169 1.91657 A34 1.91714 0.00008 -0.00342 0.00157 -0.00185 1.91528 A35 1.93296 0.00005 0.00028 0.00021 0.00049 1.93344 A36 2.16827 0.00149 0.01373 0.01197 0.02566 2.19393 A37 1.92831 -0.00078 -0.01409 -0.00141 -0.01554 1.91277 A38 2.18644 -0.00071 0.00033 -0.01081 -0.01051 2.17593 A39 1.89942 0.00010 -0.00841 0.00602 -0.00238 1.89704 D1 1.15493 -0.00047 -0.22712 -0.07249 -0.29939 0.85554 D2 -1.93076 -0.00074 -0.25785 -0.09034 -0.34876 -2.27952 D3 1.88556 -0.00067 -0.24948 -0.08528 -0.33558 1.54998 D4 -2.99371 0.00014 -0.16614 -0.05427 -0.21966 3.06982 D5 0.20379 -0.00013 -0.19687 -0.07211 -0.26903 -0.06524 D6 -2.26308 -0.00006 -0.18850 -0.06705 -0.25584 -2.51892 D7 -0.91217 -0.00020 -0.18616 -0.06371 -0.24902 -1.16118 D8 2.28533 -0.00047 -0.21690 -0.08155 -0.29838 1.98695 D9 -0.18154 -0.00040 -0.20853 -0.07650 -0.28520 -0.46674 D10 -0.33820 -0.00044 -0.37346 -0.12472 -0.49698 -0.83517 D11 2.82230 -0.00027 -0.37178 -0.11103 -0.48151 2.34080 D12 -2.49438 -0.00052 -0.42343 -0.13662 -0.56111 -3.05549 D13 0.66612 -0.00035 -0.42175 -0.12293 -0.54564 0.12049 D14 1.77759 -0.00043 -0.40674 -0.12942 -0.53646 1.24113 D15 -1.34509 -0.00026 -0.40506 -0.11573 -0.52099 -1.86609 D16 -3.00778 -0.00059 -0.03859 -0.03193 -0.07059 -3.07838 D17 -0.68276 -0.00013 -0.04213 -0.03096 -0.07311 -0.75587 D18 0.08042 -0.00039 -0.00819 -0.01521 -0.02339 0.05703 D19 2.40544 0.00006 -0.01173 -0.01425 -0.02591 2.37954 D20 3.03155 0.00073 0.05292 0.03329 0.08590 3.11745 D21 -0.07952 0.00034 0.04398 0.01853 0.06205 -0.01747 D22 -0.05529 0.00049 0.02168 0.01571 0.03744 -0.01785 D23 3.11683 0.00010 0.01274 0.00095 0.01358 3.13041 D24 -0.95642 -0.00007 0.04364 0.01537 0.05927 -0.89715 D25 2.21570 -0.00047 0.03470 0.00061 0.03542 2.25112 D26 -0.05050 0.00001 -0.00241 0.00831 0.00614 -0.04436 D27 3.12180 -0.00040 0.00125 -0.00607 -0.00472 3.11708 D28 1.99477 0.00009 0.01707 0.00976 0.02674 2.02151 D29 -1.11612 -0.00033 0.02073 -0.00462 0.01588 -1.10024 D30 -2.37833 0.00162 -0.01108 0.02832 0.01745 -2.36088 D31 0.79396 0.00120 -0.00742 0.01394 0.00659 0.80055 D32 -0.00523 0.00026 -0.00171 -0.00179 -0.00355 -0.00879 D33 -3.14122 0.00012 -0.00991 0.00699 -0.00308 3.13889 D34 3.10433 0.00066 -0.00503 0.01298 0.00796 3.11229 D35 -0.03166 0.00052 -0.01323 0.02175 0.00844 -0.02322 D36 0.03326 -0.00013 0.01582 0.00225 0.01777 0.05102 D37 -3.11765 -0.00012 0.01985 0.00297 0.02254 -3.09511 D38 -3.11327 -0.00000 0.02297 -0.00548 0.01730 -3.09597 D39 0.01901 0.00001 0.02701 -0.00476 0.02208 0.04108 D40 -0.00587 0.00010 0.00890 -0.00267 0.00630 0.00043 D41 3.14118 -0.00004 0.00103 0.00587 0.00683 -3.13517 D42 -0.00109 -0.00031 -0.02623 -0.00990 -0.03641 -0.03750 D43 3.11045 0.00007 -0.01727 0.00463 -0.01290 3.09755 D44 -3.13309 -0.00033 -0.03047 -0.01068 -0.04138 3.10871 D45 -0.02155 0.00005 -0.02152 0.00385 -0.01787 -0.03943 D46 -3.13151 0.00002 0.01053 -0.00168 0.00885 -3.12266 D47 -1.06160 -0.00004 0.01025 -0.00255 0.00770 -1.05389 D48 1.08205 0.00000 0.01253 -0.00180 0.01073 1.09278 D49 3.11773 -0.00024 -0.05057 -0.02174 -0.07216 3.04557 D50 -0.00471 -0.00010 -0.04904 -0.00818 -0.05736 -0.06207 Item Value Threshold Converged? Maximum Force 0.004447 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 1.295654 0.001800 NO RMS Displacement 0.234081 0.001200 NO Predicted change in Energy=-1.739155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169012 -0.036047 -0.008265 2 6 0 -0.159873 0.019451 1.473808 3 6 0 1.108592 -0.092454 2.229136 4 6 0 1.077688 -0.114050 3.681119 5 6 0 -0.110283 0.020245 4.369335 6 6 0 -1.284862 0.189239 3.611842 7 6 0 -1.307972 0.167257 2.210277 8 1 0 -2.265798 0.264681 1.712827 9 1 0 -2.212279 0.339080 4.155295 10 8 0 -0.272820 0.014141 5.696110 11 6 0 0.881519 -0.145861 6.540872 12 1 0 0.497452 -0.138272 7.556110 13 1 0 1.374210 -1.099444 6.338585 14 1 0 1.575634 0.685716 6.402962 15 1 0 2.017852 -0.219883 4.203590 16 35 0 2.201899 1.592173 1.798572 17 1 0 1.746621 -0.884969 1.819145 18 6 0 0.617336 -1.203489 -0.629296 19 8 0 1.735318 -1.533610 -0.332265 20 8 0 -0.112731 -1.775564 -1.584201 21 1 0 0.428039 -2.453250 -2.026500 22 1 0 -1.184059 -0.011416 -0.396231 23 1 0 0.345301 0.851822 -0.406803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483140 0.000000 3 C 2.577095 1.480556 0.000000 4 C 3.895112 2.534087 1.452472 0.000000 5 C 4.378356 2.895951 2.465524 1.379475 0.000000 6 C 3.794872 2.421904 2.778462 2.382944 1.407831 7 C 2.502098 1.371993 2.430553 2.816715 2.473378 8 H 2.729305 2.133586 3.432292 3.898269 3.429727 9 H 4.653053 3.391889 3.863224 3.354706 2.136787 10 O 5.705540 4.223816 3.733574 2.429093 1.336708 11 C 6.633768 5.175612 4.318042 2.866650 2.393081 12 H 7.594366 6.119751 5.362112 3.918268 3.248078 13 H 6.617768 5.222202 4.239358 2.849747 2.708389 14 H 6.683455 5.268060 4.271358 2.880279 2.724116 15 H 4.749305 3.500211 2.177490 1.080781 2.148044 16 Br 3.396612 2.856027 2.053941 2.778314 3.798153 17 H 2.780242 2.138212 1.096930 2.123379 3.281916 18 C 1.538487 2.553954 3.105860 4.469729 5.197428 19 O 2.444206 3.043952 3.005077 4.307537 5.284482 20 O 2.347906 3.546226 4.343504 5.648125 6.218482 21 H 3.205092 4.325742 4.913954 6.202484 6.878566 22 H 1.086943 2.132359 3.486455 4.663777 4.885142 23 H 1.100755 2.117721 2.902145 4.263849 4.869350 6 7 8 9 10 6 C 0.000000 7 C 1.401928 0.000000 8 H 2.138735 1.083687 0.000000 9 H 1.085310 2.151834 2.444187 0.000000 10 O 2.323587 3.639507 4.461084 2.498239 0.000000 11 C 3.658512 4.862712 5.777903 3.936716 1.439348 12 H 4.340640 5.650738 6.476255 4.374477 2.018948 13 H 4.020758 5.083459 6.042196 4.438357 2.089391 14 H 4.027316 5.114938 6.077107 4.418195 2.089841 15 H 3.380158 3.896701 4.978791 4.267176 2.744005 16 Br 4.172969 3.810391 4.661534 5.158426 4.879060 17 H 3.682062 3.254336 4.175225 4.756973 4.462892 18 C 4.852350 3.694446 3.994186 5.768757 6.502750 19 O 5.257916 4.314984 4.839957 6.263281 6.539836 20 O 5.677430 4.427326 4.434940 6.466965 7.498773 21 H 6.458149 5.275516 5.350371 7.278941 8.137440 22 H 4.014359 2.615562 2.386318 4.679367 6.160165 23 H 4.387022 3.170340 3.414002 5.255175 6.191069 11 12 13 14 15 11 C 0.000000 12 H 1.085483 0.000000 13 H 1.092239 1.781832 0.000000 14 H 1.091941 1.780781 1.797641 0.000000 15 H 2.599927 3.682074 2.397103 2.419277 0.000000 16 Br 5.220496 6.248906 5.342434 4.734373 3.016875 17 H 4.856892 5.918679 4.539827 4.848471 2.490279 18 C 7.252564 8.255297 7.009640 7.344391 5.126960 19 O 7.063627 8.105908 6.694710 7.093249 4.730717 20 O 8.346333 9.305822 8.089417 8.526620 6.360664 21 H 8.884231 9.858517 8.526586 9.067850 6.806574 22 H 7.239343 8.129164 7.286034 7.370952 5.608391 23 H 7.039396 8.025673 7.096926 6.922010 5.020131 16 17 18 19 20 16 Br 0.000000 17 H 2.518717 0.000000 18 C 4.027543 2.715069 0.000000 19 O 3.811650 2.247092 1.202951 0.000000 20 O 5.304933 3.979084 1.331206 2.245255 0.000000 21 H 5.843218 4.357424 1.884122 2.329195 0.973303 22 H 4.342047 3.776225 2.172644 3.293012 2.381435 23 H 2.976366 3.151981 2.085140 2.761881 2.915342 21 22 23 21 H 0.000000 22 H 3.349506 0.000000 23 H 3.681544 1.756199 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 -2.100066 -0.748628 0.749515 2 6 0 -0.632619 -0.793773 0.539122 3 6 0 0.025555 0.128010 -0.414382 4 6 0 1.452386 0.007293 -0.657811 5 6 0 2.214399 -0.918719 0.023942 6 6 0 1.558895 -1.730982 0.968682 7 6 0 0.177096 -1.682322 1.200338 8 1 0 -0.245958 -2.375031 1.918362 9 1 0 2.167504 -2.428112 1.535695 10 8 0 3.527508 -1.130161 -0.109575 11 6 0 4.271476 -0.334103 -1.050067 12 1 0 5.291878 -0.699648 -0.991509 13 1 0 3.884773 -0.476340 -2.061608 14 1 0 4.240796 0.720425 -0.768351 15 1 0 1.899556 0.679343 -1.376472 16 35 0 -0.169065 2.018914 0.363614 17 1 0 -0.545771 0.209226 -1.347251 18 6 0 -2.950482 -0.752673 -0.532562 19 8 0 -2.772528 -0.053609 -1.495232 20 8 0 -3.949288 -1.623137 -0.402993 21 1 0 -4.527837 -1.552349 -1.182473 22 1 0 -2.424756 -1.536347 1.424438 23 1 0 -2.368294 0.207509 1.224401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7964881 0.3880172 0.3018687 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 1100.9072730210 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= 1.18D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262041/Gau-394145.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.996207 -0.083676 -0.009712 -0.021825 Ang= -9.98 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) = -3148.67809273 A.U. after 17 cycles NFock= 17 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 0.003037283 0.003463076 -0.003652975 2 6 0.006009923 0.000044961 0.005926145 3 6 0.005844007 0.002897885 -0.006747516 4 6 -0.005402532 0.001225655 0.011159717 5 6 0.008970241 -0.001730592 0.001880817 6 6 -0.004348419 0.000567838 -0.006965300 7 6 -0.006407258 -0.000428450 0.002498413 8 1 0.000421476 0.000161263 -0.000130846 9 1 -0.000041299 -0.000544340 0.000082734 10 8 -0.000572958 0.000679436 -0.002299767 11 6 0.000118941 0.000095239 0.000006093 12 1 -0.000090221 -0.000075600 -0.000067981 13 1 -0.000082387 0.000068921 0.000003153 14 1 -0.000045091 -0.000077762 -0.000300156 15 1 0.000806685 -0.000332029 -0.001467574 16 35 -0.003149230 -0.005448712 0.000128220 17 1 0.000574743 0.001695188 -0.003348623 18 6 -0.001456650 -0.001742418 0.000342887 19 8 -0.002824779 0.002372623 0.004505959 20 8 -0.000234058 -0.000930332 -0.003586240 21 1 -0.000357681 -0.000603337 0.000142400 22 1 -0.000497882 -0.001743763 0.000431773 23 1 -0.000272854 0.000385251 0.001458665 ------------------------------------------------------------------- Cartesian Forces: Max 0.011159717 RMS 0.003126212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008197686 RMS 0.002104036 Search for a local minimum. Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 1.28D-03 DEPred=-1.74D-03 R=-7.37D-01 Trust test=-7.37D-01 RLast= 1.57D+00 DXMaxT set to 8.90D-01 ITU= -1 1 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00326 0.00654 0.01402 0.02144 0.02175 Eigenvalues --- 0.02184 0.02195 0.02206 0.02219 0.02240 Eigenvalues --- 0.02256 0.02349 0.03071 0.03653 0.04289 Eigenvalues --- 0.05120 0.05234 0.05577 0.09957 0.10182 Eigenvalues --- 0.10778 0.12939 0.13593 0.15851 0.15997 Eigenvalues --- 0.16000 0.16000 0.16008 0.16122 0.16220 Eigenvalues --- 0.16987 0.20326 0.22603 0.23015 0.23686 Eigenvalues --- 0.24949 0.25030 0.25060 0.25669 0.26652 Eigenvalues --- 0.27968 0.31430 0.33992 0.34355 0.34369 Eigenvalues --- 0.34491 0.34820 0.35092 0.35334 0.35498 Eigenvalues --- 0.35729 0.36204 0.41464 0.42077 0.42451 Eigenvalues --- 0.44569 0.46378 0.47445 0.49689 0.53323 Eigenvalues --- 0.53484 0.56115 1.04233 RFO step: Lambda=-4.73785671D-04 EMin= 3.26472488D-03 Quartic linear search produced a step of -0.56622. Iteration 1 RMS(Cart)= 0.10420403 RMS(Int)= 0.02071063 Iteration 2 RMS(Cart)= 0.02530261 RMS(Int)= 0.00090465 Iteration 3 RMS(Cart)= 0.00102541 RMS(Int)= 0.00009021 Iteration 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.00009020 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80273 0.00033 0.00853 -0.00158 0.00695 2.80968 R2 2.90732 -0.00237 -0.00585 -0.00158 -0.00743 2.89989 R3 2.05403 0.00027 0.00313 -0.00017 0.00296 2.05698 R4 2.08013 -0.00035 -0.00586 0.00071 -0.00515 2.07498 R5 2.79785 0.00002 0.00151 -0.00216 -0.00063 2.79721 R6 2.59269 0.00252 0.00260 0.00206 0.00469 2.59738 R7 5.39711 -0.00127 -0.04151 -0.00700 -0.04838 5.34873 R8 2.74477 0.00639 0.00577 0.01002 0.01578 2.76055 R9 3.88139 -0.00513 -0.01782 -0.00432 -0.02231 3.85907 R10 2.07290 0.00036 -0.00396 0.00012 -0.00384 2.06905 R11 2.60683 -0.00369 -0.00629 -0.00380 -0.01011 2.59671 R12 2.04238 0.00002 -0.00004 -0.00008 -0.00012 2.04226 R13 2.66042 0.00646 0.00961 0.00639 0.01598 2.67639 R14 2.52601 -0.00256 -0.00097 -0.00262 -0.00360 2.52242 R15 2.64926 -0.00430 -0.00651 -0.00360 -0.01011 2.63915 R16 2.05094 0.00000 0.00024 -0.00006 0.00018 2.05112 R17 2.04787 -0.00030 -0.00056 -0.00048 -0.00103 2.04684 R18 2.71997 -0.00029 0.00099 -0.00081 0.00018 2.72015 R19 2.05127 -0.00003 -0.00015 -0.00000 -0.00015 2.05111 R20 2.06403 -0.00010 -0.00009 -0.00017 -0.00026 2.06378 R21 2.06347 -0.00005 -0.00011 -0.00006 -0.00017 2.06330 R22 2.27325 -0.00216 0.00113 -0.00154 -0.00041 2.27284 R23 2.51562 0.00346 0.00059 0.00269 0.00328 2.51890 R24 1.83928 0.00016 -0.00033 0.00010 -0.00023 1.83905 A1 2.01376 -0.00820 -0.03989 -0.01060 -0.05035 1.96340 A2 1.94076 0.00356 0.00243 0.00434 0.00720 1.94796 A3 1.90576 -0.00041 0.01906 -0.00698 0.01196 1.91772 A4 1.92882 0.00140 -0.01218 0.00145 -0.01042 1.91840 A5 1.79990 0.00443 0.03249 0.00563 0.03781 1.83771 A6 1.86379 -0.00031 0.00229 0.00734 0.00956 1.87335 A7 2.10860 -0.00348 -0.00909 -0.00394 -0.01291 2.09569 A8 2.13563 -0.00073 -0.00069 -0.00326 -0.00390 2.13174 A9 1.71058 -0.00132 0.01092 -0.00522 0.00556 1.71614 A10 2.03894 0.00421 0.00906 0.00719 0.01628 2.05522 A11 2.17929 0.00238 -0.00309 0.00787 0.00484 2.18413 A12 2.08620 -0.00296 -0.00397 -0.00479 -0.00873 2.07748 A13 1.94148 -0.00084 0.00883 -0.01104 -0.00223 1.93925 A14 1.80604 0.00000 0.01125 0.00043 0.01150 1.81754 A15 1.95548 0.00364 -0.00281 0.01714 0.01430 1.96979 A16 1.77687 -0.00130 0.00055 -0.00042 -0.00005 1.77682 A17 2.11251 -0.00078 -0.00413 -0.00068 -0.00478 2.10773 A18 2.05579 -0.00134 -0.00236 -0.00590 -0.00826 2.04753 A19 2.11471 0.00212 0.00635 0.00666 0.01301 2.12772 A20 2.05076 0.00172 0.00545 0.00184 0.00729 2.05805 A21 2.21362 0.00010 0.00190 0.00099 0.00289 2.21651 A22 2.01879 -0.00182 -0.00735 -0.00285 -0.01021 2.00858 A23 2.15291 0.00037 0.00137 0.00088 0.00227 2.15518 A24 2.04889 -0.00027 -0.00709 0.00142 -0.00569 2.04321 A25 2.08138 -0.00010 0.00571 -0.00230 0.00340 2.08477 A26 2.12298 -0.00255 -0.00811 -0.00413 -0.01213 2.11085 A27 2.09775 0.00097 0.00173 0.00079 0.00251 2.10026 A28 2.06244 0.00158 0.00616 0.00336 0.00951 2.07195 A29 2.07777 -0.00079 -0.00349 0.00079 -0.00271 2.07507 A30 1.83837 -0.00004 0.00032 0.00003 0.00035 1.83871 A31 1.92849 -0.00005 -0.00130 0.00007 -0.00123 1.92726 A32 1.92945 -0.00027 -0.00069 -0.00086 -0.00156 1.92790 A33 1.91657 0.00004 0.00096 -0.00025 0.00071 1.91728 A34 1.91528 0.00029 0.00105 0.00094 0.00198 1.91727 A35 1.93344 0.00003 -0.00028 0.00008 -0.00019 1.93325 A36 2.19393 -0.00787 -0.01453 -0.00966 -0.02423 2.16971 A37 1.91277 0.00513 0.00880 0.00633 0.01509 1.92786 A38 2.17593 0.00276 0.00595 0.00367 0.00958 2.18551 A39 1.89704 0.00059 0.00135 0.00099 0.00234 1.89938 D1 0.85554 0.00154 0.16952 -0.03060 0.13894 0.99447 D2 -2.27952 0.00178 0.19748 -0.02926 0.16829 -2.11123 D3 1.54998 0.00036 0.19001 -0.03209 0.15816 1.70814 D4 3.06982 -0.00026 0.12437 -0.03367 0.09058 -3.12279 D5 -0.06524 -0.00002 0.15233 -0.03233 0.11993 0.05469 D6 -2.51892 -0.00144 0.14486 -0.03516 0.10980 -2.40912 D7 -1.16118 0.00123 0.14100 -0.02640 0.11442 -1.04677 D8 1.98695 0.00147 0.16895 -0.02506 0.14377 2.13072 D9 -0.46674 0.00006 0.16149 -0.02789 0.13364 -0.33310 D10 -0.83517 0.00212 0.28140 -0.01848 0.26276 -0.57241 D11 2.34080 0.00124 0.27264 -0.02929 0.24326 2.58406 D12 -3.05549 0.00277 0.31771 -0.01696 0.30088 -2.75460 D13 0.12049 0.00188 0.30895 -0.02777 0.28138 0.40187 D14 1.24113 0.00026 0.30376 -0.02887 0.27481 1.51593 D15 -1.86609 -0.00062 0.29500 -0.03968 0.25530 -1.61078 D16 -3.07838 0.00028 0.03997 -0.00662 0.03341 -3.04496 D17 -0.75587 0.00187 0.04140 0.00253 0.04395 -0.71191 D18 0.05703 0.00004 0.01324 -0.00792 0.00526 0.06229 D19 2.37954 0.00163 0.01467 0.00123 0.01580 2.39534 D20 3.11745 -0.00023 -0.04864 0.00650 -0.04212 3.07533 D21 -0.01747 -0.00015 -0.03514 0.00289 -0.03220 -0.04967 D22 -0.01785 0.00003 -0.02120 0.00783 -0.01332 -0.03117 D23 3.13041 0.00011 -0.00769 0.00422 -0.00340 3.12702 D24 -0.89715 -0.00037 -0.03356 0.00319 -0.03050 -0.92765 D25 2.25112 -0.00030 -0.02005 -0.00042 -0.02058 2.23054 D26 -0.04436 -0.00011 -0.00348 0.00353 0.00001 -0.04435 D27 3.11708 -0.00015 0.00267 -0.00129 0.00136 3.11844 D28 2.02151 0.00029 -0.01514 -0.00003 -0.01518 2.00633 D29 -1.10024 0.00025 -0.00899 -0.00486 -0.01383 -1.11407 D30 -2.36088 0.00023 -0.00988 0.00643 -0.00343 -2.36431 D31 0.80055 0.00019 -0.00373 0.00160 -0.00207 0.79848 D32 -0.00879 0.00031 0.00201 0.00137 0.00340 -0.00539 D33 3.13889 0.00041 0.00174 0.00694 0.00871 -3.13558 D34 3.11229 0.00031 -0.00451 0.00622 0.00173 3.11402 D35 -0.02322 0.00041 -0.00478 0.01178 0.00704 -0.01617 D36 0.05102 -0.00013 -0.01006 -0.00148 -0.01151 0.03951 D37 -3.09511 -0.00031 -0.01276 -0.00192 -0.01469 -3.10979 D38 -3.09597 -0.00021 -0.00980 -0.00641 -0.01616 -3.11213 D39 0.04108 -0.00039 -0.01250 -0.00686 -0.01934 0.02175 D40 0.00043 -0.00006 -0.00357 -0.00217 -0.00573 -0.00529 D41 -3.13517 0.00002 -0.00387 0.00329 -0.00059 -3.13576 D42 -0.03750 0.00000 0.02062 -0.00345 0.01717 -0.02034 D43 3.09755 -0.00008 0.00731 0.00008 0.00738 3.10492 D44 3.10871 0.00018 0.02343 -0.00301 0.02043 3.12914 D45 -0.03943 0.00010 0.01012 0.00052 0.01065 -0.02878 D46 -3.12266 -0.00005 -0.00501 -0.00184 -0.00685 -3.12951 D47 -1.05389 -0.00005 -0.00436 -0.00208 -0.00644 -1.06033 D48 1.09278 -0.00023 -0.00608 -0.00252 -0.00860 1.08419 D49 3.04557 0.00085 0.04086 0.00646 0.04741 3.09299 D50 -0.06207 0.00024 0.03248 -0.00388 0.02851 -0.03357 Item Value Threshold Converged? Maximum Force 0.008198 0.000450 NO RMS Force 0.002104 0.000300 NO Maximum Displacement 0.608302 0.001800 NO RMS Displacement 0.118232 0.001200 NO Predicted change in Energy=-1.588639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139888 -0.002298 -0.017028 2 6 0 -0.139727 0.063869 1.468317 3 6 0 1.136154 -0.017732 2.214323 4 6 0 1.101746 -0.073463 3.673676 5 6 0 -0.090943 0.001379 4.351985 6 6 0 -1.278196 0.140344 3.592388 7 6 0 -1.301811 0.158921 2.196131 8 1 0 -2.257912 0.234554 1.692801 9 1 0 -2.209348 0.228707 4.143069 10 8 0 -0.266010 -0.030384 5.674878 11 6 0 0.887279 -0.162119 6.526092 12 1 0 0.496843 -0.176595 7.538737 13 1 0 1.410467 -1.097646 6.316922 14 1 0 1.555389 0.691981 6.398486 15 1 0 2.048038 -0.154774 4.189305 16 35 0 2.133138 1.716799 1.804776 17 1 0 1.802208 -0.767860 1.775600 18 6 0 0.523102 -1.280387 -0.547868 19 8 0 1.441151 -1.841498 -0.010365 20 8 0 -0.049396 -1.662670 -1.689291 21 1 0 0.416713 -2.447387 -2.026998 22 1 0 -1.145981 0.089325 -0.422284 23 1 0 0.454758 0.824430 -0.427628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486818 0.000000 3 C 2.570496 1.480222 0.000000 4 C 3.894613 2.534506 1.460822 0.000000 5 C 4.369288 2.884757 2.464900 1.374122 0.000000 6 C 3.787344 2.411148 2.784446 2.390909 1.416287 7 C 2.504821 1.374476 2.444424 2.830941 2.477645 8 H 2.732333 2.136875 3.443156 3.912294 3.438224 9 H 4.652143 3.385971 3.869519 3.357824 2.140785 10 O 5.693372 4.209511 3.733854 2.424340 1.334805 11 C 6.625181 5.165936 4.321358 2.861841 2.389643 12 H 7.584549 6.108441 5.365011 3.913470 3.245391 13 H 6.612285 5.221225 4.251210 2.851493 2.706117 14 H 6.671942 5.251144 4.264583 2.866407 2.715789 15 H 4.743786 3.498271 2.179648 1.080719 2.150835 16 Br 3.382441 2.830424 2.042132 2.785964 3.791764 17 H 2.751606 2.134785 1.094896 2.139048 3.288390 18 C 1.534555 2.512244 3.098359 4.428648 5.101816 19 O 2.425363 2.883765 2.892816 4.100402 4.977309 20 O 2.358281 3.599942 4.398813 5.710702 6.266402 21 H 3.213760 4.339731 4.940610 6.213089 6.851686 22 H 1.088508 2.141860 3.488739 4.675004 4.890243 23 H 1.098032 2.127551 2.855423 4.247999 4.880564 6 7 8 9 10 6 C 0.000000 7 C 1.396581 0.000000 8 H 2.139427 1.083140 0.000000 9 H 1.085404 2.149201 2.450757 0.000000 10 O 2.321731 3.634612 4.460359 2.487997 0.000000 11 C 3.658878 4.862483 5.780163 3.926912 1.439443 12 H 4.338766 5.647227 6.475546 4.360998 2.019231 13 H 4.023011 5.090809 6.050972 4.425823 2.088503 14 H 4.025878 5.109553 6.074042 4.413023 2.088759 15 H 3.392232 3.910580 4.992526 4.274872 2.752675 16 Br 4.161486 3.791967 4.635829 5.151623 4.877115 17 H 3.689776 3.266604 4.182854 4.763469 4.475016 18 C 4.733378 3.596032 3.879392 5.634584 6.395918 19 O 4.929744 4.048968 4.570978 5.904482 6.206168 20 O 5.714625 4.470261 4.462684 6.500702 7.546010 21 H 6.414559 5.251761 5.308798 7.219932 8.101044 22 H 4.017172 2.623971 2.393965 4.689630 6.161498 23 H 4.430760 3.226848 3.493244 5.323873 6.204095 11 12 13 14 15 11 C 0.000000 12 H 1.085403 0.000000 13 H 1.092103 1.782099 0.000000 14 H 1.091852 1.781885 1.797337 0.000000 15 H 2.609212 3.691257 2.412936 2.416646 0.000000 16 Br 5.231952 6.256254 5.366826 4.741964 3.032492 17 H 4.875571 5.938630 4.570102 4.854187 2.502454 18 C 7.171057 8.161631 6.924316 7.294360 5.102278 19 O 6.771437 7.787976 6.370936 6.892383 4.566243 20 O 8.403662 9.362868 8.157813 8.575072 6.421127 21 H 8.865621 9.831898 8.510603 9.063168 6.823469 22 H 7.244121 8.133108 7.304877 7.360944 5.614988 23 H 7.036659 8.029122 7.077903 6.915545 4.981310 16 17 18 19 20 16 Br 0.000000 17 H 2.506770 0.000000 18 C 4.136457 2.701352 0.000000 19 O 4.054018 2.114884 1.202734 0.000000 20 O 5.328487 4.029218 1.332945 2.252222 0.000000 21 H 5.913464 4.381799 1.887071 2.341663 0.973184 22 H 4.284984 3.775881 2.162804 3.254382 2.424312 23 H 2.932048 3.034011 2.109356 2.873021 2.834013 21 22 23 21 H 0.000000 22 H 3.384085 0.000000 23 H 3.642008 1.761469 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 -2.144387 -0.570311 0.766273 2 6 0 -0.671146 -0.669231 0.591905 3 6 0 0.013954 0.167111 -0.419148 4 6 0 1.441099 -0.034703 -0.656901 5 6 0 2.154097 -0.949067 0.080517 6 6 0 1.463316 -1.680024 1.077709 7 6 0 0.093291 -1.552127 1.316691 8 1 0 -0.362738 -2.174755 2.076667 9 1 0 2.046010 -2.376419 1.672354 10 8 0 3.455000 -1.228150 -0.026574 11 6 0 4.238127 -0.526829 -1.009862 12 1 0 5.242628 -0.927165 -0.916004 13 1 0 3.853436 -0.721790 -2.013202 14 1 0 4.244772 0.544485 -0.799191 15 1 0 1.908499 0.575664 -1.416469 16 35 0 -0.110786 2.086176 0.267826 17 1 0 -0.567863 0.222385 -1.345016 18 6 0 -2.909696 -0.852204 -0.533611 19 8 0 -2.504460 -0.577520 -1.632202 20 8 0 -4.084627 -1.422975 -0.268097 21 1 0 -4.567707 -1.550454 -1.103243 22 1 0 -2.499740 -1.229560 1.556188 23 1 0 -2.419037 0.454937 1.047534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7727132 0.3933741 0.3043419 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 1101.7068680144 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= 1.24D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262041/Gau-394145.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998957 -0.043878 -0.003961 -0.012021 Ang= -5.23 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999099 0.040759 0.005905 0.010276 Ang= 4.87 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) = -3148.68036750 A.U. after 13 cycles NFock= 13 Conv=0.72D-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 -0.000231464 0.001048100 -0.000588118 2 6 0.002182464 0.000854779 0.002777222 3 6 0.001424565 0.004033611 0.000272985 4 6 -0.001994078 0.000687293 0.002913414 5 6 0.002116510 -0.000330210 0.000242368 6 6 -0.001084946 0.000102661 -0.001691264 7 6 -0.001879147 -0.000987091 0.000589911 8 1 0.000185434 0.000151689 -0.000105570 9 1 0.000107881 -0.000146194 0.000141406 10 8 -0.000213119 0.000086605 -0.000265614 11 6 -0.000075280 0.000058471 -0.000072139 12 1 -0.000016269 -0.000017717 -0.000016512 13 1 0.000006486 0.000022576 0.000029435 14 1 0.000020028 -0.000044798 -0.000075296 15 1 0.000273208 -0.000040532 -0.000530408 16 35 -0.000961411 -0.002599531 -0.000314471 17 1 -0.000977286 -0.000805705 -0.001998358 18 6 -0.001524330 -0.000306234 -0.000602852 19 8 0.000973581 -0.001351228 -0.001689536 20 8 0.001268846 0.000189351 0.000837637 21 1 0.000018746 -0.000083519 -0.000187471 22 1 0.000092162 -0.000304500 0.000524219 23 1 0.000287418 -0.000217879 -0.000190991 ------------------------------------------------------------------- Cartesian Forces: Max 0.004033611 RMS 0.001109325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004539006 RMS 0.000882379 Search for a local minimum. Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 10 DE= -9.93D-04 DEPred=-1.59D-03 R= 6.25D-01 TightC=F SS= 1.41D+00 RLast= 7.86D-01 DXNew= 1.4976D+00 2.3569D+00 Trust test= 6.25D-01 RLast= 7.86D-01 DXMaxT set to 1.50D+00 ITU= 1 -1 1 1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00670 0.01402 0.02144 0.02173 Eigenvalues --- 0.02186 0.02197 0.02206 0.02219 0.02239 Eigenvalues --- 0.02256 0.02362 0.03020 0.03891 0.04404 Eigenvalues --- 0.05136 0.05301 0.05643 0.09532 0.10200 Eigenvalues --- 0.10779 0.12755 0.13256 0.15844 0.15997 Eigenvalues --- 0.16000 0.16002 0.16010 0.16083 0.16269 Eigenvalues --- 0.17245 0.20237 0.22420 0.22863 0.23632 Eigenvalues --- 0.24901 0.25025 0.25055 0.25556 0.26677 Eigenvalues --- 0.27982 0.31326 0.34254 0.34355 0.34370 Eigenvalues --- 0.34540 0.35041 0.35092 0.35496 0.35728 Eigenvalues --- 0.35784 0.36297 0.41430 0.42115 0.42678 Eigenvalues --- 0.44422 0.46437 0.47134 0.49743 0.53308 Eigenvalues --- 0.53555 0.55874 1.04469 RFO step: Lambda=-4.00713353D-04 EMin= 1.69659456D-03 Quartic linear search produced a step of 0.07562. Iteration 1 RMS(Cart)= 0.03397408 RMS(Int)= 0.00066203 Iteration 2 RMS(Cart)= 0.00077143 RMS(Int)= 0.00003118 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00003117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80968 0.00194 -0.00061 0.00375 0.00314 2.81282 R2 2.89989 0.00218 0.00022 0.00459 0.00481 2.90470 R3 2.05698 -0.00031 -0.00019 -0.00077 -0.00096 2.05602 R4 2.07498 0.00006 0.00039 0.00058 0.00097 2.07595 R5 2.79721 -0.00094 -0.00025 -0.00405 -0.00430 2.79291 R6 2.59738 0.00097 0.00001 0.00152 0.00152 2.59891 R7 5.34873 -0.00109 0.00189 -0.00284 -0.00103 5.34770 R8 2.76055 0.00166 0.00042 0.00411 0.00453 2.76508 R9 3.85907 -0.00158 0.00069 -0.00709 -0.00630 3.85277 R10 2.06905 0.00076 0.00024 0.00267 0.00290 2.07196 R11 2.59671 -0.00097 0.00007 -0.00113 -0.00105 2.59567 R12 2.04226 -0.00001 -0.00000 -0.00028 -0.00028 2.04198 R13 2.67639 0.00127 -0.00008 0.00095 0.00089 2.67728 R14 2.52242 -0.00036 -0.00014 0.00050 0.00036 2.52278 R15 2.63915 -0.00096 0.00010 -0.00146 -0.00135 2.63781 R16 2.05112 -0.00003 -0.00002 -0.00014 -0.00016 2.05095 R17 2.04684 -0.00010 -0.00000 -0.00022 -0.00023 2.04661 R18 2.72015 -0.00013 -0.00012 -0.00038 -0.00050 2.71965 R19 2.05111 -0.00001 0.00001 0.00005 0.00006 2.05117 R20 2.06378 -0.00002 -0.00001 -0.00000 -0.00001 2.06377 R21 2.06330 -0.00001 0.00000 0.00000 0.00001 2.06331 R22 2.27284 0.00062 -0.00018 0.00041 0.00023 2.27307 R23 2.51890 -0.00114 0.00017 -0.00193 -0.00176 2.51714 R24 1.83905 0.00014 0.00003 -0.00004 -0.00001 1.83904 A1 1.96340 0.00454 0.00152 0.02045 0.02197 1.98537 A2 1.94796 -0.00171 0.00022 -0.00858 -0.00842 1.93954 A3 1.91772 -0.00071 -0.00164 -0.00255 -0.00418 1.91354 A4 1.91840 -0.00150 0.00084 -0.00337 -0.00254 1.91586 A5 1.83771 -0.00154 -0.00148 -0.00678 -0.00824 1.82947 A6 1.87335 0.00079 0.00042 0.00010 0.00047 1.87382 A7 2.09569 0.00081 0.00024 0.00704 0.00722 2.10291 A8 2.13174 -0.00137 -0.00020 -0.00661 -0.00682 2.12491 A9 1.71614 -0.00013 -0.00104 -0.00698 -0.00792 1.70821 A10 2.05522 0.00058 0.00002 -0.00011 -0.00008 2.05514 A11 2.18413 0.00129 0.00078 0.00943 0.01017 2.19429 A12 2.07748 -0.00038 -0.00013 -0.00033 -0.00047 2.07701 A13 1.93925 -0.00199 -0.00135 -0.01441 -0.01574 1.92351 A14 1.81754 0.00088 -0.00063 0.00365 0.00304 1.82059 A15 1.96979 0.00187 0.00146 0.00835 0.00978 1.97957 A16 1.77682 -0.00078 -0.00008 0.00124 0.00115 1.77797 A17 2.10773 -0.00010 0.00019 0.00074 0.00091 2.10864 A18 2.04753 -0.00057 -0.00031 -0.00319 -0.00350 2.04403 A19 2.12772 0.00067 0.00014 0.00256 0.00269 2.13042 A20 2.05805 0.00019 -0.00018 -0.00101 -0.00118 2.05686 A21 2.21651 0.00023 -0.00004 0.00159 0.00155 2.21806 A22 2.00858 -0.00041 0.00021 -0.00055 -0.00034 2.00824 A23 2.15518 0.00003 -0.00001 0.00003 0.00002 2.15520 A24 2.04321 -0.00021 0.00052 0.00010 0.00062 2.04382 A25 2.08477 0.00018 -0.00051 -0.00012 -0.00062 2.08415 A26 2.11085 -0.00032 0.00017 0.00104 0.00118 2.11203 A27 2.10026 -0.00002 -0.00004 -0.00181 -0.00185 2.09841 A28 2.07195 0.00034 -0.00010 0.00085 0.00075 2.07271 A29 2.07507 -0.00020 0.00026 0.00241 0.00267 2.07774 A30 1.83871 -0.00001 -0.00002 0.00091 0.00090 1.83961 A31 1.92726 0.00004 0.00008 0.00025 0.00033 1.92760 A32 1.92790 -0.00003 -0.00003 0.00001 -0.00002 1.92788 A33 1.91728 -0.00001 -0.00007 -0.00056 -0.00063 1.91665 A34 1.91727 0.00007 0.00001 -0.00012 -0.00011 1.91716 A35 1.93325 -0.00004 0.00002 -0.00044 -0.00042 1.93283 A36 2.16971 0.00278 0.00011 0.01028 0.01037 2.18008 A37 1.92786 -0.00066 -0.00003 -0.00382 -0.00387 1.92399 A38 2.18551 -0.00213 -0.00007 -0.00660 -0.00669 2.17883 A39 1.89938 0.00026 -0.00000 -0.00090 -0.00091 1.89847 D1 0.99447 0.00059 -0.01213 0.00178 -0.01029 0.98419 D2 -2.11123 0.00019 -0.01365 -0.00927 -0.02288 -2.13411 D3 1.70814 -0.00027 -0.01342 -0.00899 -0.02249 1.68565 D4 -3.12279 0.00073 -0.00976 0.00625 -0.00346 -3.12625 D5 0.05469 0.00033 -0.01128 -0.00480 -0.01606 0.03863 D6 -2.40912 -0.00013 -0.01104 -0.00452 -0.01567 -2.42479 D7 -1.04677 0.00017 -0.01018 -0.00072 -0.01083 -1.05759 D8 2.13072 -0.00023 -0.01169 -0.01177 -0.02342 2.10730 D9 -0.33310 -0.00069 -0.01146 -0.01149 -0.02303 -0.35613 D10 -0.57241 -0.00061 -0.01771 -0.03327 -0.05096 -0.62337 D11 2.58406 0.00010 -0.01802 -0.02312 -0.04109 2.54297 D12 -2.75460 -0.00056 -0.01968 -0.03448 -0.05419 -2.80879 D13 0.40187 0.00015 -0.01998 -0.02433 -0.04432 0.35755 D14 1.51593 0.00005 -0.01979 -0.02940 -0.04922 1.46671 D15 -1.61078 0.00076 -0.02009 -0.01925 -0.03935 -1.65013 D16 -3.04496 -0.00036 -0.00281 -0.01695 -0.01983 -3.06479 D17 -0.71191 -0.00010 -0.00221 -0.02062 -0.02284 -0.73476 D18 0.06229 -0.00002 -0.00137 -0.00652 -0.00787 0.05442 D19 2.39534 0.00024 -0.00076 -0.01019 -0.01088 2.38445 D20 3.07533 0.00056 0.00331 0.01611 0.01939 3.09472 D21 -0.04967 0.00029 0.00226 0.01029 0.01253 -0.03715 D22 -0.03117 0.00016 0.00182 0.00516 0.00698 -0.02419 D23 3.12702 -0.00011 0.00077 -0.00066 0.00011 3.12713 D24 -0.92765 0.00015 0.00218 0.00678 0.00898 -0.91866 D25 2.23054 -0.00012 0.00112 0.00096 0.00212 2.23265 D26 -0.04435 -0.00023 0.00047 0.00258 0.00304 -0.04131 D27 3.11844 -0.00051 -0.00025 -0.00327 -0.00351 3.11493 D28 2.00633 0.00084 0.00087 0.00923 0.01006 2.01639 D29 -1.11407 0.00056 0.00016 0.00338 0.00350 -1.11056 D30 -2.36431 0.00118 0.00106 0.01612 0.01720 -2.34711 D31 0.79848 0.00090 0.00034 0.01027 0.01065 0.80912 D32 -0.00539 0.00034 -0.00001 0.00259 0.00257 -0.00282 D33 -3.13558 0.00009 0.00043 -0.00030 0.00012 -3.13546 D34 3.11402 0.00061 0.00073 0.00864 0.00937 3.12339 D35 -0.01617 0.00036 0.00117 0.00575 0.00693 -0.00924 D36 0.03951 -0.00018 0.00047 -0.00419 -0.00370 0.03581 D37 -3.10979 -0.00018 0.00059 -0.00106 -0.00046 -3.11025 D38 -3.11213 0.00004 0.00009 -0.00163 -0.00154 -3.11367 D39 0.02175 0.00004 0.00021 0.00150 0.00171 0.02346 D40 -0.00529 0.00012 0.00004 0.00175 0.00179 -0.00350 D41 -3.13576 -0.00013 0.00047 -0.00106 -0.00059 -3.13635 D42 -0.02034 -0.00008 -0.00146 0.00006 -0.00139 -0.02173 D43 3.10492 0.00018 -0.00042 0.00577 0.00536 3.11028 D44 3.12914 -0.00008 -0.00158 -0.00313 -0.00471 3.12443 D45 -0.02878 0.00018 -0.00055 0.00257 0.00203 -0.02675 D46 -3.12951 -0.00003 0.00015 -0.00182 -0.00167 -3.13118 D47 -1.06033 -0.00003 0.00010 -0.00183 -0.00173 -1.06206 D48 1.08419 -0.00008 0.00016 -0.00221 -0.00205 1.08214 D49 3.09299 -0.00038 -0.00187 -0.00973 -0.01156 3.08143 D50 -0.03357 0.00028 -0.00218 0.00036 -0.00187 -0.03544 Item Value Threshold Converged? Maximum Force 0.004539 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.197179 0.001800 NO RMS Displacement 0.033841 0.001200 NO Predicted change in Energy=-2.216684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137867 -0.013181 -0.010338 2 6 0 -0.131673 0.041396 1.477128 3 6 0 1.140419 -0.039589 2.225155 4 6 0 1.102292 -0.080777 3.687297 5 6 0 -0.090759 0.003507 4.362736 6 6 0 -1.276312 0.134543 3.598216 7 6 0 -1.295906 0.140389 2.202498 8 1 0 -2.249752 0.215629 1.695107 9 1 0 -2.209068 0.230246 4.144771 10 8 0 -0.269947 -0.014475 5.685529 11 6 0 0.878135 -0.137865 6.544546 12 1 0 0.482915 -0.139736 7.555469 13 1 0 1.401140 -1.076591 6.349770 14 1 0 1.548542 0.713406 6.410234 15 1 0 2.048384 -0.165480 4.202437 16 35 0 2.157432 1.674430 1.795596 17 1 0 1.790935 -0.804290 1.784444 18 6 0 0.535809 -1.268852 -0.586640 19 8 0 1.500569 -1.810499 -0.114708 20 8 0 -0.083655 -1.653616 -1.701308 21 1 0 0.391954 -2.414964 -2.077097 22 1 0 -1.149233 0.074369 -0.401769 23 1 0 0.443422 0.827495 -0.413048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488480 0.000000 3 C 2.575295 1.477945 0.000000 4 C 3.900649 2.534254 1.463218 0.000000 5 C 4.373359 2.886146 2.467166 1.373569 0.000000 6 C 3.786758 2.412030 2.784997 2.389990 1.416756 7 C 2.502255 1.375281 2.443069 2.829292 2.477447 8 H 2.724143 2.136382 3.440835 3.910610 3.438385 9 H 4.649092 3.386377 3.869987 3.357249 2.141530 10 O 5.697398 4.211043 3.736837 2.424947 1.334996 11 C 6.634328 5.170162 4.328462 2.866597 2.391451 12 H 7.592287 6.112018 5.371647 3.917890 3.247024 13 H 6.629506 5.228962 4.260961 2.858272 2.709369 14 H 6.677997 5.254546 4.271820 2.871281 2.717262 15 H 4.748722 3.496106 2.179424 1.080571 2.151786 16 Br 3.373104 2.829881 2.038798 2.787939 3.799546 17 H 2.750886 2.122746 1.096433 2.149081 3.292552 18 C 1.537099 2.534052 3.127752 4.472019 5.148573 19 O 2.434280 2.937290 2.956483 4.195927 5.086300 20 O 2.356554 3.602475 4.418208 5.737365 6.286393 21 H 3.212594 4.352057 4.971115 6.259492 6.895901 22 H 1.088000 2.137000 3.486578 4.670534 4.881177 23 H 1.098548 2.126370 2.863173 4.251105 4.875696 6 7 8 9 10 6 C 0.000000 7 C 1.395867 0.000000 8 H 2.139155 1.083019 0.000000 9 H 1.085318 2.148107 2.450045 0.000000 10 O 2.322037 3.634292 4.460498 2.488778 0.000000 11 C 3.660152 4.863873 5.781496 3.927500 1.439176 12 H 4.339351 5.647741 6.475925 4.360794 2.019695 13 H 4.025748 5.094601 6.055141 4.427578 2.088502 14 H 4.027695 5.111191 6.075133 4.414227 2.088518 15 H 3.392447 3.908655 4.990583 4.276192 2.756269 16 Br 4.172684 3.800578 4.643433 5.164360 4.886322 17 H 3.684994 3.255115 4.168377 4.758301 4.482132 18 C 4.771406 3.622213 3.894791 5.671674 6.446922 19 O 5.027928 4.122582 4.630932 6.005764 6.324806 20 O 5.718820 4.464046 4.440911 6.499458 7.568808 21 H 6.441449 5.262474 5.303598 7.243900 8.152228 22 H 4.002455 2.609229 2.372337 4.671035 6.151116 23 H 4.419039 3.215347 3.474461 5.307176 6.197616 11 12 13 14 15 11 C 0.000000 12 H 1.085435 0.000000 13 H 1.092098 1.781726 0.000000 14 H 1.091855 1.781846 1.797073 0.000000 15 H 2.618343 3.700565 2.420761 2.428302 0.000000 16 Br 5.241520 6.266685 5.374066 4.752809 3.031508 17 H 4.892432 5.954602 4.590020 4.874432 2.514170 18 C 7.228425 8.220197 6.992820 7.342426 5.142039 19 O 6.894257 7.915724 6.506764 6.996232 4.652303 20 O 8.438996 9.396849 8.207157 8.606043 6.450918 21 H 8.930525 9.898043 8.591960 9.119165 6.872880 22 H 7.239237 8.125724 7.308378 7.354573 5.610793 23 H 7.037685 8.027102 7.090731 6.913138 4.986442 16 17 18 19 20 16 Br 0.000000 17 H 2.505693 0.000000 18 C 4.119177 2.722719 0.000000 19 O 4.028084 2.168766 1.202857 0.000000 20 O 5.322284 4.047951 1.332015 2.247594 0.000000 21 H 5.902356 4.411679 1.885664 2.333533 0.973176 22 H 4.280496 3.767779 2.162819 3.264443 2.410434 23 H 2.921171 3.050817 2.105550 2.857548 2.844879 21 22 23 21 H 0.000000 22 H 3.373241 0.000000 23 H 3.644893 1.761782 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 -2.126724 -0.608009 0.756378 2 6 0 -0.653639 -0.698484 0.562971 3 6 0 0.027803 0.166864 -0.422489 4 6 0 1.460612 -0.015943 -0.656259 5 6 0 2.177981 -0.942287 0.060651 6 6 0 1.486319 -1.707885 1.031558 7 6 0 0.114523 -1.597675 1.264955 8 1 0 -0.341254 -2.242051 2.006559 9 1 0 2.070580 -2.414953 1.611739 10 8 0 3.482216 -1.207172 -0.044331 11 6 0 4.269398 -0.473905 -1.000308 12 1 0 5.276433 -0.868152 -0.907476 13 1 0 3.896743 -0.644846 -2.012527 14 1 0 4.264939 0.591473 -0.761359 15 1 0 1.922604 0.615811 -1.401298 16 35 0 -0.127171 2.069028 0.294765 17 1 0 -0.560450 0.225398 -1.345904 18 6 0 -2.935098 -0.829139 -0.532151 19 8 0 -2.596219 -0.467127 -1.628040 20 8 0 -4.079634 -1.452413 -0.256773 21 1 0 -4.597849 -1.532385 -1.076607 22 1 0 -2.464407 -1.299119 1.525847 23 1 0 -2.394318 0.405321 1.085565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7813563 0.3890530 0.3018130 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 1100.3078403158 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-1704971/262041/Gau-394145.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999938 -0.010761 -0.001830 -0.002198 Ang= -1.28 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.68049033 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221855 0.000779334 -0.000287956 2 6 0.000894693 0.000842698 0.001398584 3 6 0.001555755 0.002697887 -0.000691314 4 6 -0.000884417 -0.000290771 0.001441534 5 6 0.002015862 -0.000435335 0.000370829 6 6 -0.001054556 0.000294834 -0.001565524 7 6 -0.001767841 -0.000902059 0.000267058 8 1 0.000036561 0.000022452 0.000006656 9 1 0.000078092 -0.000248162 0.000241326 10 8 -0.000525250 0.000187202 -0.000598470 11 6 0.000331519 0.000020042 -0.000219850 12 1 -0.000123311 0.000015162 -0.000082863 13 1 -0.000008588 0.000014793 -0.000030257 14 1 0.000016638 -0.000036860 -0.000093866 15 1 0.000256791 0.000142881 -0.000165418 16 35 -0.000737868 -0.002438605 -0.000084126 17 1 0.000056926 -0.000586654 -0.000956860 18 6 -0.000413699 -0.000617147 0.000137742 19 8 -0.000123938 0.000955140 0.001423465 20 8 0.000098469 0.000283477 -0.000522338 21 1 -0.000031302 -0.000106581 -0.000111375 22 1 0.000012413 -0.000362983 0.000116418 23 1 0.000095197 -0.000230746 0.000006604 ------------------------------------------------------------------- Cartesian Forces: Max 0.002697887 RMS 0.000783559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003287432 RMS 0.000696843 Search for a local minimum. Step number 11 out of a maximum of 123 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 10 11 DE= -1.23D-04 DEPred=-2.22D-04 R= 5.54D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 2.5186D+00 4.2726D-01 Trust test= 5.54D-01 RLast= 1.42D-01 DXMaxT set to 1.50D+00 ITU= 1 1 -1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00223 0.00691 0.01400 0.02145 0.02178 Eigenvalues --- 0.02187 0.02198 0.02209 0.02220 0.02249 Eigenvalues --- 0.02254 0.02455 0.02807 0.03787 0.04366 Eigenvalues --- 0.05050 0.05204 0.05781 0.09703 0.10197 Eigenvalues --- 0.10773 0.11557 0.13295 0.14991 0.15939 Eigenvalues --- 0.15999 0.16001 0.16005 0.16011 0.16221 Eigenvalues --- 0.16349 0.20014 0.22572 0.23238 0.23546 Eigenvalues --- 0.24957 0.25026 0.25030 0.25607 0.27223 Eigenvalues --- 0.30880 0.32108 0.34355 0.34367 0.34372 Eigenvalues --- 0.34738 0.35090 0.35186 0.35495 0.35729 Eigenvalues --- 0.36183 0.41301 0.42081 0.42232 0.44101 Eigenvalues --- 0.44557 0.46423 0.47028 0.49021 0.53135 Eigenvalues --- 0.53449 0.56346 1.04464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-2.41489096D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.14552 0.85448 Iteration 1 RMS(Cart)= 0.02087784 RMS(Int)= 0.00053802 Iteration 2 RMS(Cart)= 0.00069976 RMS(Int)= 0.00002439 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00002439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81282 -0.00079 -0.00268 0.00363 0.00094 2.81376 R2 2.90470 -0.00098 -0.00411 0.00371 -0.00039 2.90430 R3 2.05602 -0.00008 0.00082 -0.00082 0.00000 2.05602 R4 2.07595 -0.00013 -0.00083 -0.00008 -0.00091 2.07504 R5 2.79291 -0.00008 0.00368 -0.00553 -0.00184 2.79107 R6 2.59891 0.00068 -0.00130 0.00289 0.00159 2.60050 R7 5.34770 -0.00047 0.00088 -0.00805 -0.00712 5.34058 R8 2.76508 0.00021 -0.00387 0.00534 0.00148 2.76656 R9 3.85277 -0.00190 0.00538 -0.01386 -0.00854 3.84422 R10 2.07196 0.00083 -0.00248 0.00425 0.00176 2.07372 R11 2.59567 -0.00078 0.00089 -0.00288 -0.00200 2.59367 R12 2.04198 0.00013 0.00024 -0.00009 0.00015 2.04213 R13 2.67728 0.00143 -0.00076 0.00342 0.00265 2.67993 R14 2.52278 -0.00098 -0.00031 -0.00053 -0.00084 2.52194 R15 2.63781 -0.00089 0.00115 -0.00307 -0.00192 2.63589 R16 2.05095 0.00003 0.00014 -0.00009 0.00005 2.05100 R17 2.04661 -0.00003 0.00020 -0.00036 -0.00017 2.04644 R18 2.71965 -0.00008 0.00043 -0.00051 -0.00008 2.71957 R19 2.05117 -0.00003 -0.00005 -0.00001 -0.00006 2.05111 R20 2.06377 -0.00001 0.00001 -0.00002 -0.00001 2.06375 R21 2.06331 -0.00001 -0.00000 -0.00001 -0.00002 2.06329 R22 2.27307 0.00003 -0.00020 0.00077 0.00057 2.27364 R23 2.51714 0.00045 0.00150 -0.00219 -0.00069 2.51645 R24 1.83904 0.00011 0.00001 0.00004 0.00005 1.83909 A1 1.98537 -0.00329 -0.01877 0.01296 -0.00582 1.97955 A2 1.93954 0.00120 0.00720 -0.00613 0.00110 1.94064 A3 1.91354 0.00058 0.00357 -0.00060 0.00295 1.91649 A4 1.91586 0.00111 0.00217 -0.00059 0.00157 1.91743 A5 1.82947 0.00078 0.00704 -0.00864 -0.00160 1.82786 A6 1.87382 -0.00027 -0.00040 0.00246 0.00210 1.87592 A7 2.10291 -0.00201 -0.00617 0.00242 -0.00371 2.09920 A8 2.12491 0.00061 0.00583 -0.00556 0.00026 2.12517 A9 1.70821 -0.00119 0.00677 -0.00861 -0.00193 1.70628 A10 2.05514 0.00138 0.00007 0.00313 0.00319 2.05833 A11 2.19429 0.00113 -0.00869 0.01773 0.00907 2.20336 A12 2.07701 -0.00058 0.00040 -0.00126 -0.00086 2.07615 A13 1.92351 -0.00049 0.01345 -0.02132 -0.00789 1.91562 A14 1.82059 0.00015 -0.00260 0.00751 0.00490 1.82548 A15 1.97957 0.00071 -0.00836 0.01109 0.00273 1.98230 A16 1.77797 -0.00034 -0.00099 0.00271 0.00172 1.77969 A17 2.10864 -0.00039 -0.00078 -0.00059 -0.00135 2.10728 A18 2.04403 -0.00008 0.00299 -0.00430 -0.00131 2.04273 A19 2.13042 0.00047 -0.00230 0.00497 0.00267 2.13309 A20 2.05686 0.00081 0.00101 0.00091 0.00192 2.05878 A21 2.21806 -0.00039 -0.00132 0.00121 -0.00011 2.21795 A22 2.00824 -0.00042 0.00029 -0.00210 -0.00181 2.00643 A23 2.15520 -0.00011 -0.00002 -0.00003 -0.00005 2.15516 A24 2.04382 -0.00021 -0.00053 -0.00155 -0.00208 2.04175 A25 2.08415 0.00033 0.00053 0.00158 0.00212 2.08627 A26 2.11203 -0.00111 -0.00101 -0.00164 -0.00262 2.10940 A27 2.09841 0.00054 0.00158 -0.00101 0.00057 2.09898 A28 2.07271 0.00056 -0.00064 0.00270 0.00206 2.07476 A29 2.07774 -0.00112 -0.00228 -0.00024 -0.00252 2.07521 A30 1.83961 -0.00019 -0.00077 0.00030 -0.00046 1.83915 A31 1.92760 -0.00001 -0.00028 0.00016 -0.00012 1.92747 A32 1.92788 -0.00003 0.00001 -0.00007 -0.00006 1.92782 A33 1.91665 0.00009 0.00054 -0.00020 0.00033 1.91698 A34 1.91716 0.00013 0.00009 0.00045 0.00054 1.91770 A35 1.93283 -0.00000 0.00036 -0.00059 -0.00023 1.93260 A36 2.18008 -0.00246 -0.00886 0.00704 -0.00181 2.17827 A37 1.92399 0.00108 0.00331 -0.00258 0.00073 1.92472 A38 2.17883 0.00137 0.00571 -0.00477 0.00095 2.17978 A39 1.89847 0.00020 0.00077 -0.00030 0.00047 1.89894 D1 0.98419 -0.00020 0.00879 -0.00274 0.00600 0.99019 D2 -2.13411 0.00012 0.01955 -0.00252 0.01699 -2.11712 D3 1.68565 -0.00084 0.01922 -0.01430 0.00499 1.69064 D4 -3.12625 -0.00028 0.00296 0.00156 0.00450 -3.12176 D5 0.03863 0.00003 0.01372 0.00178 0.01548 0.05412 D6 -2.42479 -0.00092 0.01339 -0.01000 0.00349 -2.42131 D7 -1.05759 0.00048 0.00925 0.00045 0.00966 -1.04794 D8 2.10730 0.00080 0.02001 0.00067 0.02065 2.12794 D9 -0.35613 -0.00016 0.01968 -0.01111 0.00865 -0.34748 D10 -0.62337 0.00043 0.04354 0.01243 0.05596 -0.56741 D11 2.54297 0.00055 0.03511 0.02590 0.06096 2.60394 D12 -2.80879 0.00043 0.04630 0.01130 0.05762 -2.75117 D13 0.35755 0.00055 0.03787 0.02476 0.06263 0.42017 D14 1.46671 -0.00018 0.04206 0.01322 0.05531 1.52202 D15 -1.65013 -0.00005 0.03362 0.02668 0.06031 -1.58982 D16 -3.06479 0.00033 0.01694 -0.01006 0.00693 -3.05786 D17 -0.73476 0.00028 0.01952 -0.01802 0.00152 -0.73323 D18 0.05442 0.00002 0.00672 -0.01039 -0.00368 0.05074 D19 2.38445 -0.00003 0.00930 -0.01834 -0.00909 2.37537 D20 3.09472 -0.00022 -0.01657 0.00787 -0.00870 3.08602 D21 -0.03715 -0.00023 -0.01070 0.00160 -0.00910 -0.04625 D22 -0.02419 0.00013 -0.00597 0.00809 0.00213 -0.02205 D23 3.12713 0.00012 -0.00010 0.00182 0.00173 3.12886 D24 -0.91866 0.00003 -0.00768 0.00868 0.00099 -0.91767 D25 2.23265 0.00002 -0.00181 0.00241 0.00059 2.23324 D26 -0.04131 -0.00017 -0.00260 0.00379 0.00119 -0.04012 D27 3.11493 -0.00017 0.00300 -0.00263 0.00037 3.11529 D28 2.01639 0.00043 -0.00859 0.01404 0.00549 2.02188 D29 -1.11056 0.00043 -0.00299 0.00763 0.00467 -1.10590 D30 -2.34711 0.00043 -0.01470 0.02613 0.01142 -2.33569 D31 0.80912 0.00042 -0.00910 0.01972 0.01060 0.81972 D32 -0.00282 0.00022 -0.00219 0.00511 0.00293 0.00011 D33 -3.13546 0.00016 -0.00011 0.00196 0.00186 -3.13360 D34 3.12339 0.00022 -0.00801 0.01177 0.00376 3.12715 D35 -0.00924 0.00015 -0.00592 0.00862 0.00269 -0.00655 D36 0.03581 -0.00006 0.00316 -0.00788 -0.00472 0.03109 D37 -3.11025 -0.00020 0.00039 -0.00647 -0.00609 -3.11634 D38 -3.11367 -0.00000 0.00131 -0.00509 -0.00378 -3.11745 D39 0.02346 -0.00015 -0.00146 -0.00368 -0.00514 0.01831 D40 -0.00350 0.00002 -0.00153 0.00127 -0.00026 -0.00376 D41 -3.13635 -0.00005 0.00050 -0.00182 -0.00132 -3.13767 D42 -0.02173 -0.00011 0.00119 0.00094 0.00212 -0.01961 D43 3.11028 -0.00010 -0.00458 0.00710 0.00251 3.11279 D44 3.12443 0.00003 0.00403 -0.00049 0.00353 3.12796 D45 -0.02675 0.00005 -0.00174 0.00567 0.00393 -0.02282 D46 -3.13118 -0.00004 0.00143 -0.00449 -0.00306 -3.13424 D47 -1.06206 -0.00004 0.00148 -0.00447 -0.00300 -1.06506 D48 1.08214 -0.00007 0.00175 -0.00516 -0.00341 1.07873 D49 3.08143 -0.00007 0.00987 -0.00935 0.00048 3.08191 D50 -0.03544 0.00012 0.00160 0.00390 0.00554 -0.02990 Item Value Threshold Converged? Maximum Force 0.003287 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.105599 0.001800 NO RMS Displacement 0.020943 0.001200 NO Predicted change in Energy=-1.234319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141377 -0.011853 -0.008475 2 6 0 -0.135825 0.048754 1.479260 3 6 0 1.137540 -0.033143 2.223085 4 6 0 1.102208 -0.077585 3.685982 5 6 0 -0.089708 0.003259 4.361699 6 6 0 -1.278842 0.130409 3.599484 7 6 0 -1.301451 0.141185 2.204857 8 1 0 -2.255510 0.215116 1.697861 9 1 0 -2.209945 0.217346 4.150353 10 8 0 -0.267804 -0.015766 5.684179 11 6 0 0.883332 -0.136998 6.539336 12 1 0 0.491218 -0.137278 7.551434 13 1 0 1.406129 -1.075761 6.344221 14 1 0 1.552899 0.714258 6.400875 15 1 0 2.050091 -0.162585 4.197935 16 35 0 2.156836 1.672379 1.786613 17 1 0 1.779496 -0.802670 1.775946 18 6 0 0.523296 -1.278386 -0.570737 19 8 0 1.447567 -1.853937 -0.058827 20 8 0 -0.046084 -1.625539 -1.723376 21 1 0 0.425295 -2.395569 -2.086670 22 1 0 -1.151379 0.081383 -0.402112 23 1 0 0.449792 0.818480 -0.416900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488979 0.000000 3 C 2.572147 1.476970 0.000000 4 C 3.898697 2.533438 1.463999 0.000000 5 C 4.370506 2.883167 2.465996 1.372513 0.000000 6 C 3.785688 2.410084 2.785700 2.391681 1.418160 7 C 2.503603 1.376125 2.445281 2.831814 2.477764 8 H 2.726289 2.137411 3.442423 3.913127 3.439711 9 H 4.650522 3.386021 3.870758 3.357526 2.141473 10 O 5.694059 4.207485 3.735568 2.423540 1.334553 11 C 6.628689 5.165032 4.324978 2.862353 2.389263 12 H 7.587367 6.107298 5.368415 3.913897 3.245248 13 H 6.624456 5.225897 4.259455 2.855688 2.707805 14 H 6.669151 5.245663 4.264395 2.863701 2.713285 15 H 4.745433 3.494866 2.179344 1.080650 2.152455 16 Br 3.367605 2.826114 2.034276 2.789663 3.803156 17 H 2.738486 2.116932 1.097367 2.152372 3.290831 18 C 1.536891 2.529471 3.119834 4.460574 5.132963 19 O 2.433219 2.914288 2.935733 4.159122 5.035221 20 O 2.356682 3.614995 4.417153 5.742464 6.299447 21 H 3.212804 4.359521 4.966118 6.257377 6.899353 22 H 1.088001 2.138218 3.484813 4.670807 4.881306 23 H 1.098064 2.128578 2.857932 4.249967 4.877566 6 7 8 9 10 6 C 0.000000 7 C 1.394852 0.000000 8 H 2.139445 1.082930 0.000000 9 H 1.085343 2.148516 2.452916 0.000000 10 O 2.321533 3.633007 4.460382 2.485734 0.000000 11 C 3.659130 4.861931 5.780673 3.924431 1.439133 12 H 4.338511 5.645981 6.475570 4.357682 2.019288 13 H 4.024611 5.093750 6.054967 4.422802 2.088373 14 H 4.025845 5.107083 6.072187 4.412569 2.088432 15 H 3.394964 3.911198 4.993118 4.277210 2.757375 16 Br 4.179480 3.805158 4.647611 5.174280 4.890781 17 H 3.680945 3.250702 4.162122 4.753303 4.481623 18 C 4.756379 3.612313 3.885723 5.656546 6.429932 19 O 4.975357 4.081897 4.591265 5.948513 6.269250 20 O 5.738980 4.486455 4.469277 6.525275 7.583693 21 H 6.451123 5.275791 5.322130 7.257566 8.156589 22 H 4.003926 2.611969 2.376316 4.675895 6.150860 23 H 4.426393 3.224777 3.486391 5.319339 6.199522 11 12 13 14 15 11 C 0.000000 12 H 1.085401 0.000000 13 H 1.092092 1.781903 0.000000 14 H 1.091846 1.782152 1.796919 0.000000 15 H 2.616131 3.698200 2.419736 2.422602 0.000000 16 Br 5.242522 6.267560 5.374721 4.751227 3.031990 17 H 4.892455 5.954718 4.591635 4.872616 2.519715 18 C 7.210099 8.202001 6.974030 7.323529 5.129946 19 O 6.841198 7.859873 6.450294 6.952300 4.619927 20 O 8.447010 9.408811 8.215674 8.604351 6.449505 21 H 8.928545 9.899357 8.589752 9.109387 6.864578 22 H 7.236811 8.124336 7.307040 7.348080 5.609756 23 H 7.034920 8.025555 7.086288 6.907225 4.981982 16 17 18 19 20 16 Br 0.000000 17 H 2.503671 0.000000 18 C 4.114920 2.703935 0.000000 19 O 4.042724 2.140498 1.203158 0.000000 20 O 5.296144 4.031763 1.331648 2.248085 0.000000 21 H 5.877819 4.392150 1.885671 2.334642 0.973204 22 H 4.273883 3.757062 2.163779 3.258501 2.425077 23 H 2.915238 3.033943 2.103786 2.874993 2.815316 21 22 23 21 H 0.000000 22 H 3.385103 0.000000 23 H 3.621994 1.762748 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 -2.124417 -0.607038 0.759334 2 6 0 -0.649666 -0.693203 0.572939 3 6 0 0.027478 0.169333 -0.416478 4 6 0 1.460875 -0.012680 -0.652137 5 6 0 2.178233 -0.936207 0.066394 6 6 0 1.488134 -1.703724 1.038947 7 6 0 0.117956 -1.593498 1.275750 8 1 0 -0.337688 -2.236139 2.018812 9 1 0 2.075296 -2.412089 1.614646 10 8 0 3.482398 -1.199697 -0.037335 11 6 0 4.266227 -0.465688 -0.995431 12 1 0 5.274986 -0.854937 -0.900638 13 1 0 3.894621 -0.641807 -2.007140 14 1 0 4.256083 0.600452 -0.760122 15 1 0 1.919677 0.617770 -1.400360 16 35 0 -0.139083 2.071475 0.285229 17 1 0 -0.566675 0.213883 -1.338005 18 6 0 -2.918802 -0.850010 -0.533706 19 8 0 -2.544350 -0.548573 -1.636661 20 8 0 -4.095322 -1.407872 -0.254643 21 1 0 -4.601562 -1.502026 -1.080465 22 1 0 -2.463339 -1.290266 1.535272 23 1 0 -2.401409 0.408957 1.070420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7814932 0.3899667 0.3025611 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 1101.0102541942 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-1704971/262041/Gau-394145.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999993 0.003287 0.000987 -0.001221 Ang= 0.42 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) = -3148.68065814 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 0.000313251 0.000382115 0.000435332 2 6 -0.000255217 0.000672677 0.000814584 3 6 0.001169124 0.002150507 -0.000083848 4 6 -0.000131646 -0.000316422 0.000243413 5 6 0.000785090 -0.000370258 0.000100451 6 6 -0.000419891 0.000243919 -0.000655107 7 6 -0.000818249 -0.000708934 -0.000304033 8 1 -0.000018826 -0.000064712 0.000010907 9 1 0.000032617 -0.000140101 0.000119547 10 8 -0.000269181 0.000083391 -0.000207347 11 6 0.000179160 0.000012941 -0.000003840 12 1 -0.000037098 0.000014343 -0.000026807 13 1 -0.000018605 0.000004624 -0.000016226 14 1 -0.000000259 -0.000013972 -0.000042465 15 1 0.000077904 0.000231049 -0.000024792 16 35 -0.000233127 -0.001673463 -0.000144695 17 1 -0.000137071 -0.000573122 -0.000171004 18 6 -0.000023236 -0.000212651 -0.000128891 19 8 -0.000078121 0.000446744 0.000568019 20 8 -0.000019434 0.000107736 -0.000148059 21 1 -0.000048875 -0.000075489 -0.000105728 22 1 0.000046480 -0.000309435 -0.000142663 23 1 -0.000094791 0.000108513 -0.000086749 ------------------------------------------------------------------- Cartesian Forces: Max 0.002150507 RMS 0.000462902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001185407 RMS 0.000322877 Search for a local minimum. Step number 12 out of a maximum of 123 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 10 11 12 DE= -1.68D-04 DEPred=-1.23D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 2.5186D+00 4.5803D-01 Trust test= 1.36D+00 RLast= 1.53D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 -1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00315 0.00486 0.01389 0.01813 0.02147 Eigenvalues --- 0.02188 0.02194 0.02200 0.02218 0.02237 Eigenvalues --- 0.02258 0.02296 0.02626 0.03747 0.04282 Eigenvalues --- 0.04884 0.05292 0.05789 0.09575 0.10197 Eigenvalues --- 0.10775 0.11284 0.13206 0.14036 0.15930 Eigenvalues --- 0.15999 0.16001 0.16004 0.16036 0.16188 Eigenvalues --- 0.16316 0.19700 0.22478 0.23229 0.23549 Eigenvalues --- 0.24874 0.25014 0.25041 0.25585 0.27163 Eigenvalues --- 0.30154 0.31735 0.34354 0.34358 0.34369 Eigenvalues --- 0.34746 0.35091 0.35190 0.35496 0.35729 Eigenvalues --- 0.36173 0.40867 0.41781 0.42137 0.43260 Eigenvalues --- 0.45086 0.46163 0.46492 0.48940 0.53275 Eigenvalues --- 0.53527 0.55443 1.04486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-2.62030893D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.41467 0.01611 -1.43078 Iteration 1 RMS(Cart)= 0.03744018 RMS(Int)= 0.00068596 Iteration 2 RMS(Cart)= 0.00070837 RMS(Int)= 0.00010922 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00010922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81376 -0.00041 0.00583 -0.00544 0.00039 2.81415 R2 2.90430 -0.00036 0.00632 -0.00544 0.00088 2.90518 R3 2.05602 -0.00002 -0.00137 0.00040 -0.00097 2.05505 R4 2.07504 0.00006 0.00010 0.00039 0.00049 2.07553 R5 2.79107 0.00035 -0.00876 0.00444 -0.00431 2.78676 R6 2.60050 0.00009 0.00443 -0.00118 0.00320 2.60370 R7 5.34058 -0.00023 -0.01154 0.01528 0.00343 5.34402 R8 2.76656 -0.00019 0.00857 -0.00613 0.00244 2.76900 R9 3.84422 -0.00119 -0.02110 -0.00047 -0.02120 3.82302 R10 2.07372 0.00039 0.00665 0.00008 0.00674 2.08046 R11 2.59367 -0.00018 -0.00432 0.00118 -0.00308 2.59059 R12 2.04213 0.00004 -0.00019 0.00033 0.00014 2.04227 R13 2.67993 0.00069 0.00502 -0.00015 0.00493 2.68486 R14 2.52194 -0.00028 -0.00067 -0.00054 -0.00121 2.52073 R15 2.63589 -0.00031 -0.00464 0.00100 -0.00364 2.63225 R16 2.05100 0.00002 -0.00017 0.00019 0.00003 2.05103 R17 2.04644 0.00001 -0.00056 0.00034 -0.00022 2.04622 R18 2.71957 0.00005 -0.00083 0.00062 -0.00021 2.71936 R19 2.05111 -0.00001 -0.00000 -0.00007 -0.00008 2.05104 R20 2.06375 -0.00001 -0.00003 -0.00002 -0.00005 2.06370 R21 2.06329 -0.00001 -0.00002 -0.00002 -0.00003 2.06326 R22 2.27364 -0.00003 0.00114 -0.00038 0.00076 2.27440 R23 2.51645 0.00024 -0.00349 0.00227 -0.00122 2.51523 R24 1.83909 0.00007 0.00005 0.00027 0.00032 1.83941 A1 1.97955 -0.00102 0.02320 -0.02035 0.00285 1.98241 A2 1.94064 0.00051 -0.01050 0.01258 0.00205 1.94269 A3 1.91649 0.00020 -0.00180 0.00151 -0.00026 1.91623 A4 1.91743 0.00021 -0.00141 0.00243 0.00101 1.91844 A5 1.82786 0.00026 -0.01406 0.00411 -0.00995 1.81791 A6 1.87592 -0.00014 0.00364 0.00008 0.00368 1.87960 A7 2.09920 -0.00077 0.00507 -0.00888 -0.00396 2.09524 A8 2.12517 0.00007 -0.00940 0.00666 -0.00282 2.12235 A9 1.70628 -0.00070 -0.01407 0.00043 -0.01354 1.69274 A10 2.05833 0.00070 0.00439 0.00175 0.00630 2.06463 A11 2.20336 0.00091 0.02738 0.00674 0.03399 2.23736 A12 2.07615 -0.00024 -0.00189 0.00062 -0.00148 2.07466 A13 1.91562 -0.00019 -0.03368 0.00799 -0.02563 1.88999 A14 1.82548 0.00043 0.01128 -0.00003 0.01139 1.83687 A15 1.98230 0.00010 0.01786 -0.01122 0.00626 1.98856 A16 1.77969 -0.00034 0.00408 -0.00363 0.00032 1.78001 A17 2.10728 -0.00024 -0.00061 -0.00173 -0.00238 2.10490 A18 2.04273 0.00006 -0.00685 0.00390 -0.00296 2.03977 A19 2.13309 0.00018 0.00763 -0.00224 0.00539 2.13847 A20 2.05878 0.00039 0.00102 0.00218 0.00323 2.06201 A21 2.21795 -0.00014 0.00206 -0.00211 -0.00007 2.21788 A22 2.00643 -0.00024 -0.00305 -0.00010 -0.00316 2.00327 A23 2.15516 0.00001 -0.00003 0.00012 0.00005 2.15520 A24 2.04175 -0.00013 -0.00206 -0.00119 -0.00323 2.03852 A25 2.08627 0.00013 0.00211 0.00104 0.00316 2.08943 A26 2.10940 -0.00061 -0.00203 -0.00289 -0.00508 2.10432 A27 2.09898 0.00032 -0.00184 0.00307 0.00129 2.10027 A28 2.07476 0.00029 0.00398 -0.00022 0.00382 2.07858 A29 2.07521 -0.00038 0.00025 -0.00365 -0.00340 2.07182 A30 1.83915 -0.00005 0.00063 -0.00093 -0.00030 1.83884 A31 1.92747 -0.00003 0.00030 -0.00046 -0.00016 1.92731 A32 1.92782 -0.00002 -0.00011 -0.00013 -0.00024 1.92759 A33 1.91698 0.00004 -0.00043 0.00076 0.00033 1.91731 A34 1.91770 0.00005 0.00061 0.00034 0.00095 1.91865 A35 1.93260 0.00001 -0.00093 0.00038 -0.00055 1.93205 A36 2.17827 -0.00098 0.01228 -0.01328 -0.00107 2.17720 A37 1.92472 0.00032 -0.00450 0.00444 -0.00013 1.92459 A38 2.17978 0.00066 -0.00822 0.00915 0.00087 2.18066 A39 1.89894 0.00021 -0.00063 0.00281 0.00218 1.90112 D1 0.99019 0.00000 -0.00623 -0.04522 -0.05136 0.93883 D2 -2.11712 0.00010 -0.00871 -0.02879 -0.03755 -2.15467 D3 1.69064 -0.00056 -0.02512 -0.04645 -0.07158 1.61906 D4 -3.12176 -0.00010 0.00140 -0.04764 -0.04617 3.11526 D5 0.05412 0.00000 -0.00107 -0.03121 -0.03236 0.02176 D6 -2.42131 -0.00067 -0.01749 -0.04887 -0.06639 -2.48769 D7 -1.04794 0.00017 -0.00183 -0.03872 -0.04047 -1.08841 D8 2.12794 0.00027 -0.00430 -0.02229 -0.02666 2.10128 D9 -0.34748 -0.00040 -0.02072 -0.03995 -0.06069 -0.40817 D10 -0.56741 0.00014 0.00626 0.01538 0.02165 -0.54575 D11 2.60394 0.00014 0.02746 0.00390 0.03142 2.63536 D12 -2.75117 0.00006 0.00398 0.01205 0.01600 -2.73517 D13 0.42017 0.00006 0.02519 0.00057 0.02576 0.44594 D14 1.52202 -0.00000 0.00782 0.00869 0.01646 1.53848 D15 -1.58982 -0.00000 0.02902 -0.00279 0.02623 -1.56360 D16 -3.05786 0.00009 -0.01857 0.01334 -0.00530 -3.06317 D17 -0.73323 -0.00021 -0.03053 0.00560 -0.02472 -0.75795 D18 0.05074 -0.00002 -0.01647 -0.00237 -0.01883 0.03191 D19 2.37537 -0.00031 -0.02843 -0.01011 -0.03824 2.33713 D20 3.08602 -0.00002 0.01545 -0.01363 0.00182 3.08784 D21 -0.04625 -0.00004 0.00504 -0.00873 -0.00372 -0.04998 D22 -0.02205 0.00011 0.01301 0.00263 0.01558 -0.00647 D23 3.12886 0.00008 0.00260 0.00753 0.01004 3.13889 D24 -0.91767 0.00008 0.01426 0.00688 0.02158 -0.89610 D25 2.23324 0.00006 0.00386 0.01178 0.01603 2.24927 D26 -0.04012 -0.00008 0.00603 0.00217 0.00817 -0.03195 D27 3.11529 -0.00010 -0.00451 0.00812 0.00357 3.11886 D28 2.02188 0.00048 0.02215 0.01082 0.03293 2.05480 D29 -1.10590 0.00046 0.01161 0.01677 0.02833 -1.07757 D30 -2.33569 0.00036 0.04077 0.00160 0.04262 -2.29307 D31 0.81972 0.00034 0.03023 0.00755 0.03802 0.85774 D32 0.00011 0.00013 0.00781 -0.00191 0.00588 0.00599 D33 -3.13360 0.00009 0.00281 0.00288 0.00566 -3.12794 D34 3.12715 0.00015 0.01873 -0.00812 0.01068 3.13783 D35 -0.00655 0.00011 0.01372 -0.00333 0.01046 0.00390 D36 0.03109 -0.00004 -0.01198 0.00214 -0.00983 0.02125 D37 -3.11634 -0.00012 -0.00927 -0.00341 -0.01261 -3.12895 D38 -3.11745 -0.00000 -0.00754 -0.00208 -0.00963 -3.12708 D39 0.01831 -0.00008 -0.00483 -0.00764 -0.01241 0.00591 D40 -0.00376 0.00003 0.00219 -0.00172 0.00047 -0.00330 D41 -3.13767 -0.00002 -0.00271 0.00293 0.00023 -3.13744 D42 -0.01961 -0.00008 0.00101 -0.00251 -0.00141 -0.02102 D43 3.11279 -0.00005 0.01122 -0.00733 0.00405 3.11685 D44 3.12796 0.00001 -0.00175 0.00319 0.00147 3.12942 D45 -0.02282 0.00003 0.00846 -0.00163 0.00693 -0.01589 D46 -3.13424 -0.00003 -0.00672 -0.00126 -0.00799 3.14096 D47 -1.06506 -0.00002 -0.00671 -0.00114 -0.00785 -1.07291 D48 1.07873 -0.00004 -0.00776 -0.00106 -0.00882 1.06991 D49 3.08191 0.00001 -0.01585 0.00856 -0.00722 3.07470 D50 -0.02990 0.00004 0.00516 -0.00246 0.00262 -0.02728 Item Value Threshold Converged? Maximum Force 0.001185 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.160597 0.001800 NO RMS Displacement 0.037502 0.001200 NO Predicted change in Energy=-1.347883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164116 -0.015514 0.000793 2 6 0 -0.152906 0.046193 1.488657 3 6 0 1.122196 -0.056228 2.222373 4 6 0 1.094727 -0.092628 3.686955 5 6 0 -0.092535 0.005014 4.365332 6 6 0 -1.288078 0.134211 3.608651 7 6 0 -1.319097 0.142199 2.216091 8 1 0 -2.273686 0.221481 1.711158 9 1 0 -2.214087 0.222025 4.167931 10 8 0 -0.265671 0.001210 5.687956 11 6 0 0.890514 -0.120301 6.536046 12 1 0 0.506157 -0.098921 7.550848 13 1 0 1.400006 -1.068598 6.352316 14 1 0 1.569705 0.719736 6.377525 15 1 0 2.045717 -0.189854 4.191065 16 35 0 2.203556 1.587395 1.751292 17 1 0 1.719308 -0.861120 1.766682 18 6 0 0.540822 -1.257401 -0.568633 19 8 0 1.474966 -1.813204 -0.051899 20 8 0 0.001711 -1.598687 -1.736727 21 1 0 0.500622 -2.347514 -2.107946 22 1 0 -1.177139 0.047144 -0.389697 23 1 0 0.405084 0.828859 -0.410745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489184 0.000000 3 C 2.567425 1.474692 0.000000 4 C 3.895949 2.531477 1.465292 0.000000 5 C 4.365174 2.877604 2.464061 1.370883 0.000000 6 C 3.781844 2.406395 2.787015 2.394859 1.420768 7 C 2.503277 1.377817 2.449352 2.836394 2.478409 8 H 2.726133 2.139612 3.445356 3.917735 3.442226 9 H 4.650144 3.384951 3.872132 3.358362 2.141739 10 O 5.688094 4.201054 3.733597 2.421465 1.333913 11 C 6.620631 5.156800 4.320366 2.856535 2.386229 12 H 7.580208 6.099639 5.364138 3.908468 3.242954 13 H 6.625504 5.225848 4.261280 2.854797 2.707107 14 H 6.649018 5.227053 4.250609 2.850387 2.706065 15 H 4.740479 3.491802 2.178646 1.080723 2.154174 16 Br 3.352526 2.827931 2.023056 2.792627 3.822194 17 H 2.716745 2.098977 1.100931 2.160586 3.284196 18 C 1.537357 2.532402 3.093626 4.446744 5.132138 19 O 2.433322 2.912154 2.895466 4.133279 5.027416 20 O 2.356461 3.623898 4.394216 5.734041 6.309981 21 H 3.213547 4.369495 4.938421 6.246467 6.912999 22 H 1.087485 2.139454 3.481456 4.669047 4.877339 23 H 1.098326 2.128767 2.868962 4.256277 4.872090 6 7 8 9 10 6 C 0.000000 7 C 1.392928 0.000000 8 H 2.139981 1.082812 0.000000 9 H 1.085356 2.148734 2.457496 0.000000 10 O 2.320887 3.630900 4.460445 2.481041 0.000000 11 C 3.657962 4.859352 5.780011 3.919656 1.439022 12 H 4.337575 5.643521 6.475505 4.352800 2.018938 13 H 4.024953 5.095872 6.058108 4.415758 2.088144 14 H 4.021993 5.098653 6.065880 4.409887 2.088155 15 H 3.399767 3.915707 4.997638 4.279733 2.760381 16 Br 4.213435 3.835846 4.681135 5.217274 4.910233 17 H 3.664411 3.231180 4.137525 4.734005 4.478855 18 C 4.767721 3.629444 3.912288 5.675673 6.432685 19 O 4.982616 4.095628 4.615269 5.963073 6.266407 20 O 5.765375 4.516634 4.514239 6.564277 7.599808 21 H 6.483663 5.311059 5.374205 7.304711 8.178007 22 H 4.000834 2.611382 2.376215 4.677372 6.145791 23 H 4.416433 3.216298 3.470907 5.309669 6.191048 11 12 13 14 15 11 C 0.000000 12 H 1.085362 0.000000 13 H 1.092065 1.782054 0.000000 14 H 1.091830 1.782700 1.796544 0.000000 15 H 2.615008 3.696844 2.420772 2.415481 0.000000 16 Br 5.247302 6.273729 5.373026 4.749382 3.022585 17 H 4.897198 5.958965 4.601417 4.876613 2.536686 18 C 7.203593 8.201783 6.976631 7.294983 5.104811 19 O 6.827044 7.853606 6.447793 6.911024 4.578621 20 O 8.450702 9.421402 8.226108 8.583401 6.426624 21 H 8.934825 9.917082 8.603520 9.085933 6.835230 22 H 7.229740 8.118317 7.303513 7.334359 5.605921 23 H 7.028119 8.016107 7.094309 6.888314 4.990603 16 17 18 19 20 16 Br 0.000000 17 H 2.495988 0.000000 18 C 4.029839 2.645669 0.000000 19 O 3.917450 2.067222 1.203559 0.000000 20 O 5.212055 3.970897 1.331000 2.248365 0.000000 21 H 5.768640 4.325195 1.886650 2.337127 0.973375 22 H 4.287809 3.723483 2.164543 3.257094 2.431653 23 H 2.912779 3.053589 2.096625 2.872963 2.795338 21 22 23 21 H 0.000000 22 H 3.391409 0.000000 23 H 3.602633 1.764922 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 -2.091706 -0.700126 0.761499 2 6 0 -0.615973 -0.747725 0.567544 3 6 0 0.032126 0.162986 -0.394376 4 6 0 1.470575 0.027226 -0.638336 5 6 0 2.209140 -0.904943 0.043502 6 6 0 1.539183 -1.734652 0.982289 7 6 0 0.169704 -1.667131 1.227682 8 1 0 -0.271354 -2.350150 1.942830 9 1 0 2.146880 -2.456617 1.518452 10 8 0 3.519691 -1.128578 -0.064983 11 6 0 4.282775 -0.331437 -0.988592 12 1 0 5.303758 -0.689305 -0.901795 13 1 0 3.922853 -0.480854 -2.008757 14 1 0 4.233537 0.723804 -0.712668 15 1 0 1.908040 0.696679 -1.365261 16 35 0 -0.211503 2.040127 0.319585 17 1 0 -0.576230 0.186483 -1.311653 18 6 0 -2.888784 -0.845030 -0.545075 19 8 0 -2.513393 -0.464388 -1.623383 20 8 0 -4.071273 -1.406436 -0.304028 21 1 0 -4.582717 -1.433091 -1.131780 22 1 0 -2.420061 -1.446948 1.480571 23 1 0 -2.384541 0.285785 1.146915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7958147 0.3901674 0.3038164 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 1103.2688181516 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-1704971/262041/Gau-394145.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999829 -0.016005 0.000341 -0.009246 Ang= -2.12 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) = -3148.68080598 A.U. after 12 cycles NFock= 12 Conv=0.67D-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 0.001062532 -0.000249445 0.000571406 2 6 -0.002098328 0.000219743 -0.000367715 3 6 0.000006326 0.001194471 0.001016006 4 6 0.001060304 -0.000723283 -0.002007374 5 6 -0.001405830 -0.000009328 -0.000335444 6 6 0.000728235 -0.000005468 0.001018724 7 6 0.000903056 -0.000413844 -0.001015063 8 1 -0.000076881 -0.000217777 0.000030595 9 1 -0.000026545 0.000057663 -0.000034092 10 8 0.000067462 -0.000166981 0.000467490 11 6 0.000023194 -0.000017707 0.000252101 12 1 0.000059680 0.000023930 0.000034158 13 1 -0.000025133 -0.000013362 -0.000005021 14 1 -0.000023851 0.000030168 0.000051525 15 1 -0.000226005 0.000417816 0.000331937 16 35 0.000662397 -0.000442898 -0.000302542 17 1 0.000371209 -0.000065009 0.001023474 18 6 0.000049365 0.000766779 -0.000322316 19 8 -0.000277712 -0.000661066 -0.000083589 20 8 0.000010709 -0.000190037 0.000026721 21 1 -0.000107222 -0.000004753 0.000043205 22 1 -0.000142740 -0.000031821 -0.000363838 23 1 -0.000594222 0.000502209 -0.000030347 ------------------------------------------------------------------- Cartesian Forces: Max 0.002098328 RMS 0.000596816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001230744 RMS 0.000385789 Search for a local minimum. Step number 13 out of a maximum of 123 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 10 11 12 13 DE= -1.48D-04 DEPred=-1.35D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 2.5186D+00 5.9329D-01 Trust test= 1.10D+00 RLast= 1.98D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 -1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00252 0.00477 0.01365 0.01539 0.02147 Eigenvalues --- 0.02190 0.02194 0.02200 0.02219 0.02241 Eigenvalues --- 0.02263 0.02305 0.02529 0.03746 0.04218 Eigenvalues --- 0.05015 0.05414 0.05924 0.09643 0.10205 Eigenvalues --- 0.10777 0.12203 0.13179 0.14513 0.15953 Eigenvalues --- 0.16000 0.16001 0.16004 0.16080 0.16211 Eigenvalues --- 0.16772 0.19449 0.22477 0.23238 0.23555 Eigenvalues --- 0.24977 0.25035 0.25158 0.25619 0.27286 Eigenvalues --- 0.30657 0.31842 0.34355 0.34369 0.34403 Eigenvalues --- 0.34755 0.35092 0.35310 0.35497 0.35730 Eigenvalues --- 0.36182 0.40881 0.41927 0.42147 0.43737 Eigenvalues --- 0.45230 0.46444 0.47611 0.50564 0.53389 Eigenvalues --- 0.54039 0.57752 1.04485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-1.46673853D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.02165 0.86899 -0.47475 -0.41589 Iteration 1 RMS(Cart)= 0.01472527 RMS(Int)= 0.00017973 Iteration 2 RMS(Cart)= 0.00019496 RMS(Int)= 0.00007588 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81415 0.00015 0.00215 -0.00131 0.00085 2.81500 R2 2.90518 0.00005 0.00167 -0.00120 0.00047 2.90565 R3 2.05505 0.00026 -0.00042 0.00061 0.00019 2.05524 R4 2.07553 0.00009 -0.00040 0.00037 -0.00002 2.07551 R5 2.78676 0.00123 -0.00352 0.00298 -0.00053 2.78624 R6 2.60370 -0.00082 0.00212 -0.00180 0.00028 2.60398 R7 5.34402 0.00028 -0.00669 0.00902 0.00212 5.34614 R8 2.76900 -0.00093 0.00325 -0.00227 0.00099 2.76999 R9 3.82302 -0.00010 -0.01069 0.00178 -0.00867 3.81435 R10 2.08046 -0.00017 0.00292 -0.00143 0.00150 2.08195 R11 2.59059 0.00081 -0.00228 0.00161 -0.00063 2.58997 R12 2.04227 -0.00008 0.00002 -0.00010 -0.00008 2.04219 R13 2.68486 -0.00081 0.00284 -0.00181 0.00106 2.68592 R14 2.52073 0.00078 -0.00062 0.00089 0.00027 2.52100 R15 2.63225 0.00071 -0.00235 0.00153 -0.00082 2.63144 R16 2.05103 0.00001 -0.00003 0.00006 0.00003 2.05106 R17 2.04622 0.00004 -0.00025 0.00018 -0.00007 2.04615 R18 2.71936 0.00022 -0.00029 0.00043 0.00014 2.71950 R19 2.05104 0.00001 -0.00003 0.00003 -0.00001 2.05103 R20 2.06370 0.00000 -0.00002 -0.00000 -0.00002 2.06368 R21 2.06326 0.00000 -0.00001 0.00000 -0.00001 2.06325 R22 2.27440 0.00005 0.00062 -0.00034 0.00028 2.27468 R23 2.51523 0.00003 -0.00138 0.00085 -0.00053 2.51470 R24 1.83941 -0.00007 0.00005 -0.00005 -0.00000 1.83941 A1 1.98241 0.00091 0.00401 -0.00109 0.00293 1.98533 A2 1.94269 -0.00000 -0.00248 0.00146 -0.00103 1.94166 A3 1.91623 -0.00038 0.00089 0.00039 0.00129 1.91753 A4 1.91844 -0.00076 0.00036 -0.00405 -0.00369 1.91475 A5 1.81791 0.00033 -0.00507 0.00678 0.00171 1.81962 A6 1.87960 -0.00013 0.00214 -0.00334 -0.00121 1.87839 A7 2.09524 0.00083 -0.00039 0.00185 0.00133 2.09657 A8 2.12235 -0.00035 -0.00267 0.00030 -0.00244 2.11991 A9 1.69274 -0.00006 -0.00531 0.00017 -0.00508 1.68767 A10 2.06463 -0.00047 0.00294 -0.00204 0.00102 2.06565 A11 2.23736 0.00049 0.01304 0.00005 0.01301 2.25037 A12 2.07466 0.00016 -0.00100 0.00083 -0.00032 2.07434 A13 1.88999 0.00074 -0.01413 0.00781 -0.00629 1.88370 A14 1.83687 0.00098 0.00587 -0.00019 0.00578 1.84265 A15 1.98856 -0.00100 0.00664 -0.00896 -0.00262 1.98595 A16 1.78001 -0.00071 0.00202 -0.00246 -0.00053 1.77948 A17 2.10490 0.00014 -0.00088 0.00056 -0.00034 2.10456 A18 2.03977 0.00034 -0.00268 0.00237 -0.00031 2.03946 A19 2.13847 -0.00049 0.00361 -0.00294 0.00067 2.13914 A20 2.06201 -0.00025 0.00129 -0.00096 0.00034 2.06235 A21 2.21788 0.00015 0.00055 0.00012 0.00066 2.21855 A22 2.00327 0.00010 -0.00182 0.00083 -0.00100 2.00227 A23 2.15520 0.00012 -0.00003 0.00027 0.00022 2.15542 A24 2.03852 -0.00001 -0.00166 0.00068 -0.00097 2.03754 A25 2.08943 -0.00011 0.00170 -0.00095 0.00076 2.09019 A26 2.10432 0.00030 -0.00196 0.00134 -0.00073 2.10359 A27 2.10027 -0.00010 -0.00023 0.00007 -0.00012 2.10015 A28 2.07858 -0.00021 0.00223 -0.00141 0.00086 2.07944 A29 2.07182 0.00059 -0.00121 0.00152 0.00031 2.07212 A30 1.83884 0.00009 -0.00005 0.00023 0.00019 1.83903 A31 1.92731 -0.00004 0.00003 -0.00020 -0.00017 1.92714 A32 1.92759 0.00001 -0.00007 -0.00002 -0.00009 1.92750 A33 1.91731 -0.00001 0.00004 0.00003 0.00007 1.91738 A34 1.91865 -0.00008 0.00046 -0.00043 0.00003 1.91869 A35 1.93205 0.00004 -0.00039 0.00037 -0.00002 1.93203 A36 2.17720 0.00070 0.00268 -0.00092 0.00171 2.17891 A37 1.92459 -0.00027 -0.00096 0.00007 -0.00093 1.92366 A38 2.18066 -0.00042 -0.00191 0.00121 -0.00074 2.17991 A39 1.90112 0.00006 0.00009 0.00063 0.00072 1.90184 D1 0.93883 0.00064 -0.00005 0.00587 0.00588 0.94471 D2 -2.15467 0.00049 0.00480 0.00318 0.00793 -2.14675 D3 1.61906 0.00016 -0.00646 0.00258 -0.00387 1.61519 D4 3.11526 0.00032 0.00156 0.00076 0.00238 3.11764 D5 0.02176 0.00018 0.00641 -0.00192 0.00443 0.02618 D6 -2.48769 -0.00015 -0.00485 -0.00252 -0.00737 -2.49506 D7 -1.08841 -0.00008 0.00322 -0.00221 0.00106 -1.08734 D8 2.10128 -0.00023 0.00807 -0.00490 0.00311 2.10439 D9 -0.40817 -0.00056 -0.00319 -0.00550 -0.00868 -0.41686 D10 -0.54575 0.00023 0.02912 0.00321 0.03233 -0.51342 D11 2.63536 -0.00018 0.03789 -0.00659 0.03133 2.66669 D12 -2.73517 0.00015 0.02913 0.00531 0.03443 -2.70075 D13 0.44594 -0.00026 0.03790 -0.00449 0.03342 0.47936 D14 1.53848 0.00047 0.02914 0.00747 0.03659 1.57507 D15 -1.56360 0.00006 0.03792 -0.00233 0.03558 -1.52801 D16 -3.06317 -0.00012 -0.00219 -0.00198 -0.00421 -3.06738 D17 -0.75795 -0.00068 -0.00868 -0.00634 -0.01485 -0.77280 D18 0.03191 0.00002 -0.00696 0.00067 -0.00629 0.02562 D19 2.33713 -0.00054 -0.01345 -0.00369 -0.01693 2.32019 D20 3.08784 0.00010 0.00036 0.00099 0.00135 3.08920 D21 -0.04998 0.00016 -0.00298 0.00367 0.00067 -0.04931 D22 -0.00647 -0.00008 0.00514 -0.00175 0.00336 -0.00311 D23 3.13889 -0.00002 0.00180 0.00093 0.00267 3.14156 D24 -0.89610 0.00016 0.00509 0.00189 0.00728 -0.88882 D25 2.24927 0.00022 0.00175 0.00458 0.00659 2.25586 D26 -0.03195 0.00005 0.00250 0.00204 0.00452 -0.02742 D27 3.11886 0.00008 -0.00106 0.00366 0.00258 3.12144 D28 2.05480 0.00057 0.00978 0.00603 0.01579 2.07059 D29 -1.07757 0.00059 0.00623 0.00765 0.01384 -1.06373 D30 -2.29307 -0.00016 0.01825 -0.00114 0.01729 -2.27578 D31 0.85774 -0.00014 0.01469 0.00049 0.01534 0.87309 D32 0.00599 -0.00008 0.00380 -0.00354 0.00024 0.00623 D33 -3.12794 -0.00008 0.00183 -0.00220 -0.00040 -3.12833 D34 3.13783 -0.00010 0.00748 -0.00523 0.00229 3.14012 D35 0.00390 -0.00010 0.00550 -0.00389 0.00166 0.00556 D36 0.02125 0.00003 -0.00596 0.00252 -0.00345 0.01780 D37 -3.12895 0.00005 -0.00589 0.00243 -0.00342 -3.13237 D38 -3.12708 0.00003 -0.00421 0.00134 -0.00288 -3.12996 D39 0.00591 0.00005 -0.00414 0.00125 -0.00285 0.00305 D40 -0.00330 0.00003 0.00052 0.00042 0.00094 -0.00236 D41 -3.13744 0.00003 -0.00141 0.00173 0.00032 -3.13713 D42 -0.02102 0.00005 0.00128 0.00023 0.00157 -0.01945 D43 3.11685 -0.00000 0.00455 -0.00242 0.00224 3.11909 D44 3.12942 0.00003 0.00122 0.00031 0.00154 3.13097 D45 -0.01589 -0.00003 0.00449 -0.00234 0.00222 -0.01368 D46 3.14096 -0.00001 -0.00360 0.00120 -0.00240 3.13856 D47 -1.07291 0.00001 -0.00356 0.00126 -0.00230 -1.07521 D48 1.06991 0.00003 -0.00408 0.00158 -0.00250 1.06742 D49 3.07470 0.00030 -0.00453 0.00720 0.00270 3.07740 D50 -0.02728 -0.00014 0.00421 -0.00256 0.00162 -0.02566 Item Value Threshold Converged? Maximum Force 0.001231 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.054178 0.001800 NO RMS Displacement 0.014698 0.001200 NO Predicted change in Energy=-5.989994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164389 -0.016437 0.003212 2 6 0 -0.151188 0.043479 1.491580 3 6 0 1.123919 -0.057412 2.224941 4 6 0 1.096505 -0.090053 3.690136 5 6 0 -0.091145 0.004369 4.367619 6 6 0 -1.287675 0.126245 3.610233 7 6 0 -1.318555 0.134126 2.218101 8 1 0 -2.272927 0.209614 1.712254 9 1 0 -2.213872 0.208273 4.170111 10 8 0 -0.265723 0.003041 5.690203 11 6 0 0.889920 -0.110590 6.540245 12 1 0 0.504458 -0.086048 7.554552 13 1 0 1.402904 -1.057883 6.361170 14 1 0 1.566317 0.731105 6.378631 15 1 0 2.047830 -0.183786 4.194188 16 35 0 2.220012 1.566486 1.739401 17 1 0 1.711355 -0.872683 1.773227 18 6 0 0.533944 -1.259340 -0.572768 19 8 0 1.446755 -1.841198 -0.046334 20 8 0 0.015681 -1.570017 -1.758391 21 1 0 0.508648 -2.321564 -2.132040 22 1 0 -1.178375 0.047398 -0.384865 23 1 0 0.403375 0.828372 -0.409381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489632 0.000000 3 C 2.568559 1.474414 0.000000 4 C 3.897266 2.531446 1.465815 0.000000 5 C 4.365071 2.876931 2.463994 1.370551 0.000000 6 C 3.780572 2.405647 2.787212 2.395305 1.421328 7 C 2.502100 1.377968 2.449982 2.837192 2.478669 8 H 2.723574 2.139643 3.445680 3.918531 3.442856 9 H 4.649077 3.384723 3.872354 3.358269 2.141625 10 O 5.687927 4.200379 3.734006 2.421693 1.334057 11 C 6.622177 5.157195 4.321971 2.857660 2.386631 12 H 7.581223 6.099695 5.365567 3.909507 3.243372 13 H 6.630584 5.228872 4.264641 2.857445 2.708285 14 H 6.648318 5.225507 4.250955 2.850093 2.705457 15 H 4.741961 3.491621 2.178880 1.080682 2.154226 16 Br 3.347441 2.829055 2.018468 2.794952 3.832647 17 H 2.717448 2.094695 1.101723 2.159882 3.278581 18 C 1.537606 2.535405 3.101592 4.456013 5.137617 19 O 2.434747 2.910431 2.905994 4.141303 5.025359 20 O 2.355691 3.632290 4.402624 5.748471 6.325986 21 H 3.213393 4.377150 4.948558 6.262823 6.929306 22 H 1.087588 2.139199 3.481757 4.669005 4.875451 23 H 1.098313 2.130083 2.871141 4.257931 4.872706 6 7 8 9 10 6 C 0.000000 7 C 1.392496 0.000000 8 H 2.140092 1.082776 0.000000 9 H 1.085372 2.148821 2.458566 0.000000 10 O 2.320741 3.630582 4.460449 2.479533 0.000000 11 C 3.658276 4.859854 5.780625 3.918257 1.439096 12 H 4.337565 5.643541 6.475625 4.350907 2.019137 13 H 4.026044 5.098259 6.060585 4.414177 2.088079 14 H 4.021835 5.097929 6.065214 4.409166 2.088153 15 H 3.400399 3.916444 4.998369 4.279765 2.761429 16 Br 4.228259 3.847371 4.693435 5.235687 4.922608 17 H 3.656040 3.223652 4.129114 4.724503 4.474196 18 C 4.768190 3.628009 3.906107 5.674441 6.438779 19 O 4.971762 4.083688 4.597227 5.948019 6.264316 20 O 5.779114 4.527337 4.522189 6.578780 7.618086 21 H 6.495556 5.319100 5.377976 7.316372 8.197007 22 H 3.997370 2.608180 2.371132 4.673963 6.143398 23 H 4.417005 3.217248 3.470849 5.310956 6.191429 11 12 13 14 15 11 C 0.000000 12 H 1.085358 0.000000 13 H 1.092055 1.782086 0.000000 14 H 1.091825 1.782715 1.796520 0.000000 15 H 2.617268 3.699134 2.424001 2.416748 0.000000 16 Br 5.256409 6.284105 5.377334 4.758954 3.019782 17 H 4.896938 5.958113 4.602028 4.878824 2.539458 18 C 7.213965 8.211626 6.991077 7.304082 5.115910 19 O 6.832869 7.857604 6.455355 6.921793 4.592421 20 O 8.471221 9.443091 8.253116 8.597137 6.440843 21 H 8.957807 9.941208 8.633145 9.103240 6.852762 22 H 7.229105 8.116901 7.307094 7.331144 5.606208 23 H 7.029629 8.016896 7.099111 6.887598 4.992149 16 17 18 19 20 16 Br 0.000000 17 H 2.491871 0.000000 18 C 4.021721 2.653204 0.000000 19 O 3.924166 2.078181 1.203708 0.000000 20 O 5.189534 3.979184 1.330721 2.247810 0.000000 21 H 5.747500 4.335536 1.886874 2.336871 0.973373 22 H 4.285926 3.722157 2.162154 3.251570 2.434826 23 H 2.908993 3.060748 2.098163 2.889126 2.778921 21 22 23 21 H 0.000000 22 H 3.392736 0.000000 23 H 3.591760 1.764215 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 -2.083775 -0.712152 0.759566 2 6 0 -0.607706 -0.754100 0.563436 3 6 0 0.038738 0.167459 -0.388790 4 6 0 1.478856 0.039431 -0.630208 5 6 0 2.217802 -0.899131 0.041707 6 6 0 1.547386 -1.743697 0.967679 7 6 0 0.178006 -1.681498 1.212576 8 1 0 -0.263410 -2.373814 1.918448 9 1 0 2.156106 -2.472537 1.493309 10 8 0 3.529366 -1.118443 -0.065111 11 6 0 4.294367 -0.307332 -0.974984 12 1 0 5.316208 -0.662557 -0.887472 13 1 0 3.939989 -0.445499 -1.998659 14 1 0 4.239853 0.744247 -0.686381 15 1 0 1.915685 0.718599 -1.348389 16 35 0 -0.227845 2.038700 0.319451 17 1 0 -0.566435 0.183435 -1.309281 18 6 0 -2.886046 -0.852957 -0.544568 19 8 0 -2.504565 -0.495135 -1.628703 20 8 0 -4.080655 -1.383293 -0.294625 21 1 0 -4.594099 -1.410113 -1.121130 22 1 0 -2.408200 -1.466241 1.472969 23 1 0 -2.380042 0.268819 1.154804 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7978438 0.3893896 0.3030718 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 1102.9519488988 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-1704971/262041/Gau-394145.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001136 0.000335 -0.001764 Ang= -0.24 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) = -3148.68086937 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.001028971 -0.000320313 0.000497162 2 6 -0.002506661 0.000114266 -0.000955434 3 6 -0.000237764 0.000412079 0.000888262 4 6 0.001244369 -0.000754996 -0.002327585 5 6 -0.001811455 0.000014452 -0.000234233 6 6 0.000917073 0.000004668 0.001461950 7 6 0.001198914 -0.000358146 -0.001077097 8 1 -0.000106647 -0.000242148 0.000065663 9 1 -0.000051876 0.000103301 -0.000081001 10 8 0.000123892 -0.000174043 0.000377066 11 6 0.000056250 -0.000032782 0.000164911 12 1 0.000038452 0.000021526 0.000024289 13 1 -0.000015930 -0.000011980 -0.000002314 14 1 -0.000022612 0.000036100 0.000058757 15 1 -0.000224912 0.000412024 0.000394749 16 35 0.001016532 0.000188083 -0.000326133 17 1 0.000289880 -0.000173990 0.001191592 18 6 0.000540563 0.000601061 0.000192757 19 8 -0.000359549 -0.000219496 0.000101100 20 8 -0.000285823 -0.000160216 -0.000192162 21 1 -0.000082590 0.000040225 0.000121482 22 1 -0.000177299 0.000087274 -0.000360945 23 1 -0.000571776 0.000413052 0.000017163 ------------------------------------------------------------------- Cartesian Forces: Max 0.002506661 RMS 0.000673838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001139450 RMS 0.000360532 Search for a local minimum. Step number 14 out of a maximum of 123 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 10 11 12 13 14 DE= -6.34D-05 DEPred=-5.99D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.69D-02 DXNew= 2.5186D+00 2.9082D-01 Trust test= 1.06D+00 RLast= 9.69D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 -1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00212 0.00497 0.01320 0.01439 0.02147 Eigenvalues --- 0.02190 0.02196 0.02201 0.02219 0.02241 Eigenvalues --- 0.02264 0.02304 0.02493 0.03731 0.04099 Eigenvalues --- 0.05030 0.05361 0.05831 0.09713 0.10208 Eigenvalues --- 0.10776 0.12944 0.13704 0.13910 0.15969 Eigenvalues --- 0.16000 0.16001 0.16018 0.16100 0.16203 Eigenvalues --- 0.16497 0.19384 0.22542 0.23431 0.23556 Eigenvalues --- 0.25013 0.25072 0.25193 0.26238 0.27777 Eigenvalues --- 0.30614 0.31811 0.34355 0.34369 0.34394 Eigenvalues --- 0.34765 0.35092 0.35315 0.35497 0.35730 Eigenvalues --- 0.36183 0.40922 0.42118 0.42613 0.44980 Eigenvalues --- 0.45499 0.46680 0.47677 0.52090 0.53373 Eigenvalues --- 0.55329 0.58291 1.04584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-1.44521473D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.59018 -1.08746 0.50259 0.17506 Iteration 1 RMS(Cart)= 0.03137981 RMS(Int)= 0.00068147 Iteration 2 RMS(Cart)= 0.00061222 RMS(Int)= 0.00017059 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00017059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81500 -0.00040 0.00066 -0.00115 -0.00049 2.81450 R2 2.90565 -0.00038 0.00072 -0.00066 0.00006 2.90572 R3 2.05524 0.00030 0.00015 0.00071 0.00086 2.05610 R4 2.07551 0.00002 0.00060 -0.00052 0.00009 2.07560 R5 2.78624 0.00109 -0.00081 0.00127 0.00053 2.78677 R6 2.60398 -0.00086 0.00053 -0.00086 -0.00045 2.60353 R7 5.34614 0.00053 0.01066 0.01345 0.02350 5.36964 R8 2.76999 -0.00113 0.00119 -0.00169 -0.00049 2.76950 R9 3.81435 0.00040 -0.01914 0.00226 -0.01615 3.79820 R10 2.08195 -0.00020 0.00405 0.00000 0.00405 2.08601 R11 2.58997 0.00093 -0.00098 0.00113 0.00027 2.59024 R12 2.04219 -0.00005 -0.00015 0.00010 -0.00005 2.04214 R13 2.68592 -0.00106 0.00218 -0.00215 0.00015 2.68607 R14 2.52100 0.00059 0.00055 -0.00016 0.00039 2.52140 R15 2.63144 0.00097 -0.00159 0.00191 0.00032 2.63176 R16 2.05106 0.00001 0.00007 0.00002 0.00008 2.05114 R17 2.04615 0.00005 -0.00007 0.00000 -0.00007 2.04608 R18 2.71950 0.00019 0.00033 0.00015 0.00049 2.71998 R19 2.05103 0.00001 -0.00001 -0.00001 -0.00003 2.05100 R20 2.06368 0.00000 -0.00005 -0.00002 -0.00007 2.06362 R21 2.06325 0.00000 -0.00002 0.00001 -0.00001 2.06324 R22 2.27468 -0.00012 0.00045 -0.00010 0.00035 2.27503 R23 2.51470 0.00024 -0.00078 0.00023 -0.00055 2.51415 R24 1.83941 -0.00012 0.00009 -0.00025 -0.00016 1.83925 A1 1.98533 -0.00026 0.00712 -0.00333 0.00377 1.98911 A2 1.94166 0.00027 -0.00049 0.00017 -0.00031 1.94135 A3 1.91753 -0.00009 0.00121 -0.00038 0.00080 1.91833 A4 1.91475 -0.00014 -0.00759 0.00232 -0.00527 1.90948 A5 1.81962 0.00050 0.00186 0.00309 0.00493 1.82455 A6 1.87839 -0.00027 -0.00241 -0.00167 -0.00407 1.87432 A7 2.09657 0.00032 0.00229 -0.00108 0.00096 2.09752 A8 2.11991 0.00023 -0.00501 0.00348 -0.00166 2.11826 A9 1.68767 -0.00031 -0.01301 -0.00275 -0.01559 1.67208 A10 2.06565 -0.00055 0.00247 -0.00246 0.00044 2.06609 A11 2.25037 0.00027 0.03203 0.00444 0.03624 2.28661 A12 2.07434 0.00024 -0.00059 0.00091 -0.00005 2.07429 A13 1.88370 0.00080 -0.01498 0.00014 -0.01499 1.86871 A14 1.84265 0.00076 0.01238 0.00120 0.01390 1.85655 A15 1.98595 -0.00114 -0.00623 -0.00488 -0.01126 1.97469 A16 1.77948 -0.00042 -0.00230 -0.00269 -0.00492 1.77456 A17 2.10456 0.00018 -0.00091 0.00097 0.00006 2.10462 A18 2.03946 0.00038 -0.00034 0.00137 0.00104 2.04049 A19 2.13914 -0.00056 0.00127 -0.00234 -0.00107 2.13807 A20 2.06235 -0.00027 0.00092 -0.00095 0.00007 2.06242 A21 2.21855 0.00000 0.00110 -0.00064 0.00040 2.21895 A22 2.00227 0.00026 -0.00201 0.00160 -0.00046 2.00181 A23 2.15542 0.00005 0.00048 -0.00039 0.00006 2.15548 A24 2.03754 0.00008 -0.00197 0.00088 -0.00107 2.03647 A25 2.09019 -0.00013 0.00148 -0.00048 0.00101 2.09120 A26 2.10359 0.00035 -0.00197 0.00196 -0.00030 2.10330 A27 2.10015 -0.00007 0.00022 -0.00028 0.00008 2.10023 A28 2.07944 -0.00028 0.00176 -0.00168 0.00022 2.07966 A29 2.07212 0.00042 0.00046 -0.00057 -0.00011 2.07202 A30 1.83903 0.00005 0.00041 -0.00062 -0.00021 1.83882 A31 1.92714 -0.00002 -0.00038 0.00023 -0.00015 1.92699 A32 1.92750 0.00002 -0.00023 0.00010 -0.00013 1.92737 A33 1.91738 -0.00001 0.00015 0.00010 0.00025 1.91763 A34 1.91869 -0.00007 0.00011 -0.00015 -0.00004 1.91865 A35 1.93203 0.00003 -0.00003 0.00030 0.00026 1.93230 A36 2.17891 0.00017 0.00240 0.00075 0.00316 2.18208 A37 1.92366 -0.00020 -0.00173 -0.00003 -0.00176 1.92191 A38 2.17991 0.00005 -0.00060 -0.00063 -0.00122 2.17869 A39 1.90184 -0.00009 0.00218 -0.00126 0.00091 1.90276 D1 0.94471 0.00028 -0.01156 -0.00201 -0.01349 0.93122 D2 -2.14675 0.00026 -0.00704 -0.00057 -0.00770 -2.15444 D3 1.61519 -0.00001 -0.03651 -0.00792 -0.04441 1.57079 D4 3.11764 0.00011 -0.01660 -0.00135 -0.01787 3.09976 D5 0.02618 0.00009 -0.01209 0.00009 -0.01208 0.01410 D6 -2.49506 -0.00019 -0.04156 -0.00726 -0.04879 -2.54385 D7 -1.08734 -0.00012 -0.01911 -0.00357 -0.02261 -1.10996 D8 2.10439 -0.00014 -0.01460 -0.00213 -0.01682 2.08757 D9 -0.41686 -0.00042 -0.04406 -0.00948 -0.05353 -0.47039 D10 -0.51342 0.00021 0.04454 0.00915 0.05368 -0.45974 D11 2.66669 -0.00019 0.04141 0.00677 0.04816 2.71485 D12 -2.70075 0.00016 0.04585 0.00959 0.05545 -2.64530 D13 0.47936 -0.00024 0.04272 0.00722 0.04993 0.52929 D14 1.57507 0.00028 0.05107 0.00889 0.05998 1.63505 D15 -1.52801 -0.00012 0.04794 0.00652 0.05446 -1.47355 D16 -3.06738 -0.00004 -0.01182 -0.00076 -0.01257 -3.07995 D17 -0.77280 -0.00067 -0.03687 -0.00693 -0.04382 -0.81662 D18 0.02562 -0.00001 -0.01642 -0.00199 -0.01826 0.00736 D19 2.32019 -0.00063 -0.04147 -0.00815 -0.04950 2.27069 D20 3.08920 -0.00000 0.00595 -0.00020 0.00569 3.09489 D21 -0.04931 0.00007 0.00379 0.00059 0.00427 -0.04504 D22 -0.00311 -0.00004 0.01043 0.00118 0.01136 0.00825 D23 3.14156 0.00003 0.00827 0.00198 0.00994 -3.13168 D24 -0.88882 0.00015 0.02115 0.00687 0.02881 -0.86001 D25 2.25586 0.00022 0.01899 0.00766 0.02738 2.28325 D26 -0.02742 0.00007 0.01106 0.00261 0.01369 -0.01374 D27 3.12144 0.00012 0.00699 0.00207 0.00903 3.13048 D28 2.07059 0.00041 0.03959 0.01144 0.05110 2.12169 D29 -1.06373 0.00045 0.03552 0.01090 0.04645 -1.01728 D30 -2.27578 -0.00018 0.04129 0.00666 0.04792 -2.22786 D31 0.87309 -0.00014 0.03722 0.00612 0.04327 0.91635 D32 0.00623 -0.00010 0.00046 -0.00237 -0.00200 0.00423 D33 -3.12833 -0.00009 0.00025 -0.00460 -0.00437 -3.13271 D34 3.14012 -0.00014 0.00478 -0.00178 0.00293 -3.14013 D35 0.00556 -0.00013 0.00456 -0.00401 0.00056 0.00612 D36 0.01780 0.00006 -0.00708 0.00155 -0.00554 0.01227 D37 -3.13237 0.00007 -0.00780 0.00208 -0.00560 -3.13797 D38 -3.12996 0.00004 -0.00689 0.00349 -0.00345 -3.13341 D39 0.00305 0.00005 -0.00760 0.00403 -0.00351 -0.00046 D40 -0.00236 0.00002 0.00193 0.00211 0.00402 0.00166 D41 -3.13713 0.00004 0.00172 -0.00004 0.00171 -3.13542 D42 -0.01945 0.00002 0.00136 -0.00097 0.00058 -0.01887 D43 3.11909 -0.00005 0.00351 -0.00175 0.00198 3.12107 D44 3.13097 0.00000 0.00212 -0.00153 0.00065 3.13162 D45 -0.01368 -0.00006 0.00426 -0.00231 0.00206 -0.01162 D46 3.13856 0.00000 -0.00570 0.00142 -0.00428 3.13429 D47 -1.07521 0.00001 -0.00548 0.00130 -0.00418 -1.07938 D48 1.06742 0.00005 -0.00594 0.00190 -0.00404 1.06338 D49 3.07740 0.00027 0.00414 0.00329 0.00740 3.08480 D50 -0.02566 -0.00013 0.00089 0.00087 0.00178 -0.02388 Item Value Threshold Converged? Maximum Force 0.001139 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.147650 0.001800 NO RMS Displacement 0.031426 0.001200 NO Predicted change in Energy=-7.005200D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174472 -0.017458 0.008202 2 6 0 -0.157531 0.037992 1.496444 3 6 0 1.118688 -0.067700 2.227757 4 6 0 1.094441 -0.088388 3.692966 5 6 0 -0.092397 0.005297 4.372259 6 6 0 -1.291055 0.117046 3.616529 7 6 0 -1.324292 0.122141 2.224269 8 1 0 -2.279747 0.191592 1.719683 9 1 0 -2.216378 0.193229 4.178759 10 8 0 -0.265132 0.009356 5.695290 11 6 0 0.892786 -0.091769 6.544252 12 1 0 0.508859 -0.060427 7.558939 13 1 0 1.409755 -1.038126 6.372035 14 1 0 1.564767 0.751821 6.374360 15 1 0 2.046363 -0.177325 4.196699 16 35 0 2.277253 1.488352 1.702206 17 1 0 1.673061 -0.916499 1.791025 18 6 0 0.534950 -1.248777 -0.579085 19 8 0 1.422196 -1.857809 -0.039425 20 8 0 0.053914 -1.520041 -1.789486 21 1 0 0.548472 -2.268531 -2.166934 22 1 0 -1.191097 0.031674 -0.376370 23 1 0 0.374368 0.839846 -0.404350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489372 0.000000 3 C 2.569283 1.474695 0.000000 4 C 3.897776 2.531425 1.465555 0.000000 5 C 4.364888 2.876738 2.463928 1.370694 0.000000 6 C 3.779534 2.405387 2.787415 2.395546 1.421406 7 C 2.500506 1.377730 2.450348 2.837545 2.478926 8 H 2.721223 2.139446 3.445973 3.918849 3.443161 9 H 4.648367 3.384932 3.872616 3.358099 2.141040 10 O 5.687874 4.200321 3.734257 2.422250 1.334265 11 C 6.623029 5.157554 4.322469 2.858410 2.386956 12 H 7.581716 6.099803 5.365952 3.910170 3.243572 13 H 6.637010 5.233144 4.266319 2.859866 2.710036 14 H 6.644148 5.222061 4.250284 2.849040 2.704052 15 H 4.743540 3.492117 2.179295 1.080653 2.153710 16 Br 3.338873 2.841489 2.009920 2.801478 3.865731 17 H 2.720314 2.085401 1.103868 2.153589 3.260263 18 C 1.537638 2.538331 3.100654 4.462057 5.146074 19 O 2.436906 2.906629 2.904604 4.143551 5.022759 20 O 2.354059 3.642734 4.402417 5.761042 6.349422 21 H 3.212661 4.386209 4.947941 6.276108 6.952845 22 H 1.088042 2.139096 3.482307 4.668790 4.874148 23 H 1.098359 2.130470 2.881951 4.262408 4.871379 6 7 8 9 10 6 C 0.000000 7 C 1.392666 0.000000 8 H 2.140349 1.082739 0.000000 9 H 1.085416 2.149628 2.459893 0.000000 10 O 2.320638 3.630774 4.460642 2.478111 0.000000 11 C 3.658459 4.860395 5.781152 3.917101 1.439353 12 H 4.337485 5.643799 6.475858 4.349353 2.019188 13 H 4.027606 5.101489 6.063745 4.413109 2.088169 14 H 4.020483 5.095724 6.063015 4.407918 2.088281 15 H 3.400236 3.916819 4.998692 4.278853 2.761092 16 Br 4.275270 3.887186 4.737947 5.291822 4.959422 17 H 3.631345 3.201655 4.105806 4.696861 4.456128 18 C 4.775243 3.632491 3.909158 5.682101 6.449094 19 O 4.962639 4.072801 4.582454 5.936249 6.262614 20 O 5.806375 4.550433 4.548618 6.611313 7.646091 21 H 6.520988 5.339028 5.399706 7.346597 8.225891 22 H 3.995063 2.605619 2.367314 4.671885 6.141902 23 H 4.411750 3.210947 3.460646 5.304240 6.189044 11 12 13 14 15 11 C 0.000000 12 H 1.085344 0.000000 13 H 1.092020 1.782204 0.000000 14 H 1.091818 1.782671 1.796649 0.000000 15 H 2.617072 3.698951 2.424528 2.416083 0.000000 16 Br 5.278157 6.310883 5.379865 4.783214 3.008369 17 H 4.886939 5.946179 4.590182 4.878727 2.544208 18 C 7.225555 8.224372 7.009117 7.308441 5.122547 19 O 6.836956 7.861291 6.463656 6.925830 4.599821 20 O 8.496755 9.472618 8.287398 8.607694 6.450360 21 H 8.985633 9.973460 8.670046 9.116418 6.863865 22 H 7.228611 8.115877 7.310942 7.327056 5.606941 23 H 7.029916 8.015144 7.107615 6.883001 4.999985 16 17 18 19 20 16 Br 0.000000 17 H 2.481178 0.000000 18 C 3.966332 2.650119 0.000000 19 O 3.867971 2.073535 1.203893 0.000000 20 O 5.117185 3.975671 1.330432 2.246998 0.000000 21 H 5.663312 4.331066 1.887153 2.336318 0.973290 22 H 4.297889 3.714840 2.158677 3.242372 2.440239 23 H 2.911892 3.096937 2.102062 2.916926 2.755060 21 22 23 21 H 0.000000 22 H 3.394578 0.000000 23 H 3.577572 1.761989 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 -2.055941 -0.778188 0.756088 2 6 0 -0.580474 -0.793949 0.553662 3 6 0 0.052166 0.170989 -0.364698 4 6 0 1.495442 0.079353 -0.602206 5 6 0 2.247137 -0.876239 0.030724 6 6 0 1.586964 -1.772699 0.914423 7 6 0 0.216473 -1.740301 1.159827 8 1 0 -0.216330 -2.469907 1.832643 9 1 0 2.205682 -2.517300 1.405225 10 8 0 3.562429 -1.070810 -0.080688 11 6 0 4.318510 -0.205850 -0.947823 12 1 0 5.345875 -0.546929 -0.869352 13 1 0 3.972656 -0.303628 -1.979002 14 1 0 4.243700 0.830359 -0.612051 15 1 0 1.924581 0.795123 -1.288735 16 35 0 -0.290507 2.024155 0.333962 17 1 0 -0.541566 0.169769 -1.295292 18 6 0 -2.866250 -0.860153 -0.548141 19 8 0 -2.478653 -0.491597 -1.626702 20 8 0 -4.074872 -1.360449 -0.305271 21 1 0 -4.591195 -1.357130 -1.130312 22 1 0 -2.370062 -1.574659 1.427502 23 1 0 -2.360984 0.173935 1.210846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8057043 0.3885360 0.3021040 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 1103.0554576228 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= 1.24D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262041/Gau-394145.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999923 -0.009872 0.000795 -0.007475 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) = -3148.68100614 A.U. after 12 cycles NFock= 12 Conv=0.84D-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 0.000804985 -0.000298746 0.000076748 2 6 -0.002030519 0.000023053 -0.001136525 3 6 -0.000934970 -0.000405115 0.000884338 4 6 0.001092173 -0.000523394 -0.002067903 5 6 -0.002037654 -0.000130393 -0.000186119 6 6 0.001022457 0.000087141 0.001565873 7 6 0.001317602 -0.000302362 -0.000643698 8 1 -0.000135563 -0.000229545 0.000066209 9 1 -0.000088988 0.000147813 -0.000192178 10 8 0.000331171 -0.000112762 0.000235115 11 6 -0.000049252 -0.000016605 0.000090880 12 1 0.000046017 -0.000001086 0.000034898 13 1 0.000002222 -0.000011055 0.000010889 14 1 -0.000012888 0.000032422 0.000061166 15 1 -0.000173161 0.000327202 0.000310199 16 35 0.001268021 0.000942613 -0.000394993 17 1 0.000197606 -0.000339202 0.000893596 18 6 0.000589819 0.000423927 0.000580103 19 8 -0.000285747 0.000089707 0.000221984 20 8 -0.000447911 -0.000050449 -0.000402479 21 1 -0.000016517 0.000049448 0.000149971 22 1 -0.000137050 0.000144921 -0.000200671 23 1 -0.000321855 0.000152467 0.000042598 ------------------------------------------------------------------- Cartesian Forces: Max 0.002067903 RMS 0.000653330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001198895 RMS 0.000345643 Search for a local minimum. Step number 15 out of a maximum of 123 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 10 11 12 13 14 15 DE= -1.37D-04 DEPred=-7.01D-05 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 2.5186D+00 6.3850D-01 Trust test= 1.95D+00 RLast= 2.13D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 -1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00155 0.00512 0.01205 0.01410 0.02145 Eigenvalues --- 0.02186 0.02193 0.02205 0.02218 0.02242 Eigenvalues --- 0.02263 0.02302 0.02451 0.03660 0.03964 Eigenvalues --- 0.05065 0.05270 0.05750 0.09757 0.10207 Eigenvalues --- 0.10777 0.12382 0.13313 0.14315 0.15982 Eigenvalues --- 0.16000 0.16001 0.16024 0.16118 0.16230 Eigenvalues --- 0.16296 0.19234 0.22581 0.23387 0.23607 Eigenvalues --- 0.25013 0.25081 0.25220 0.26452 0.28566 Eigenvalues --- 0.30767 0.31835 0.34355 0.34362 0.34371 Eigenvalues --- 0.34766 0.35092 0.35278 0.35500 0.35731 Eigenvalues --- 0.36182 0.40652 0.42106 0.42631 0.44307 Eigenvalues --- 0.45322 0.46500 0.48121 0.52532 0.53341 Eigenvalues --- 0.55823 0.58643 1.04599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-1.33217098D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.43340 -2.00000 0.37639 0.31419 -0.02867 RFO-DIIS coefs: -0.09531 Iteration 1 RMS(Cart)= 0.03498484 RMS(Int)= 0.00094769 Iteration 2 RMS(Cart)= 0.00080629 RMS(Int)= 0.00030759 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00030759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81450 -0.00049 -0.00084 -0.00018 -0.00102 2.81348 R2 2.90572 -0.00069 0.00007 -0.00172 -0.00165 2.90407 R3 2.05610 0.00021 0.00122 -0.00009 0.00112 2.05722 R4 2.07560 -0.00006 0.00002 -0.00019 -0.00017 2.07543 R5 2.78677 0.00046 0.00124 -0.00015 0.00122 2.78799 R6 2.60353 -0.00069 -0.00107 -0.00041 -0.00170 2.60183 R7 5.36964 0.00059 0.03084 0.00552 0.03527 5.40491 R8 2.76950 -0.00103 -0.00111 -0.00132 -0.00243 2.76707 R9 3.79820 0.00107 -0.01587 0.00398 -0.01059 3.78761 R10 2.08601 0.00001 0.00418 0.00099 0.00516 2.09117 R11 2.59024 0.00086 0.00098 0.00069 0.00190 2.59213 R12 2.04214 -0.00003 -0.00007 0.00000 -0.00007 2.04207 R13 2.68607 -0.00120 -0.00091 -0.00133 -0.00202 2.68405 R14 2.52140 0.00039 0.00057 -0.00010 0.00047 2.52187 R15 2.63176 0.00089 0.00125 0.00050 0.00176 2.63351 R16 2.05114 -0.00001 0.00009 -0.00008 0.00001 2.05115 R17 2.04608 0.00007 -0.00006 0.00025 0.00019 2.04627 R18 2.71998 0.00010 0.00060 0.00005 0.00065 2.72063 R19 2.05100 0.00002 -0.00002 0.00004 0.00002 2.05102 R20 2.06362 0.00001 -0.00008 0.00001 -0.00007 2.06355 R21 2.06324 0.00001 -0.00001 0.00000 -0.00001 2.06323 R22 2.27503 -0.00016 0.00029 -0.00003 0.00026 2.27529 R23 2.51415 0.00040 -0.00050 0.00077 0.00027 2.51442 R24 1.83925 -0.00010 -0.00028 0.00009 -0.00019 1.83906 A1 1.98911 -0.00084 0.00458 -0.00305 0.00152 1.99062 A2 1.94135 0.00031 -0.00092 0.00125 0.00033 1.94168 A3 1.91833 0.00012 0.00044 0.00044 0.00084 1.91917 A4 1.90948 0.00026 -0.00570 0.00119 -0.00450 1.90498 A5 1.82455 0.00042 0.00701 -0.00071 0.00628 1.83082 A6 1.87432 -0.00024 -0.00554 0.00098 -0.00455 1.86977 A7 2.09752 -0.00002 0.00160 -0.00131 -0.00020 2.09733 A8 2.11826 0.00067 -0.00107 0.00296 0.00157 2.11983 A9 1.67208 -0.00045 -0.01789 -0.00107 -0.01874 1.65334 A10 2.06609 -0.00065 -0.00076 -0.00179 -0.00174 2.06435 A11 2.28661 -0.00004 0.04020 0.00099 0.04069 2.32729 A12 2.07429 0.00034 0.00024 0.00113 0.00071 2.07500 A13 1.86871 0.00055 -0.01553 -0.00043 -0.01614 1.85257 A14 1.85655 0.00043 0.01538 -0.00022 0.01565 1.87220 A15 1.97469 -0.00092 -0.01458 -0.00162 -0.01647 1.95822 A16 1.77456 -0.00011 -0.00648 -0.00004 -0.00646 1.76810 A17 2.10462 0.00020 0.00065 0.00020 0.00081 2.10543 A18 2.04049 0.00027 0.00173 0.00029 0.00203 2.04252 A19 2.13807 -0.00047 -0.00235 -0.00049 -0.00284 2.13524 A20 2.06242 -0.00033 -0.00058 -0.00065 -0.00104 2.06138 A21 2.21895 -0.00010 0.00035 -0.00069 -0.00044 2.21851 A22 2.00181 0.00043 0.00025 0.00132 0.00147 2.00328 A23 2.15548 -0.00001 -0.00005 -0.00014 -0.00024 2.15524 A24 2.03647 0.00023 -0.00057 0.00153 0.00098 2.03746 A25 2.09120 -0.00022 0.00063 -0.00140 -0.00075 2.09045 A26 2.10330 0.00046 0.00074 0.00123 0.00145 2.10475 A27 2.10023 -0.00011 -0.00017 -0.00000 0.00008 2.10031 A28 2.07966 -0.00035 -0.00057 -0.00122 -0.00154 2.07813 A29 2.07202 0.00043 0.00026 0.00088 0.00114 2.07316 A30 1.83882 0.00006 -0.00033 0.00036 0.00004 1.83886 A31 1.92699 0.00001 -0.00007 0.00006 -0.00001 1.92698 A32 1.92737 0.00002 -0.00010 0.00003 -0.00006 1.92730 A33 1.91763 -0.00003 0.00024 -0.00027 -0.00003 1.91761 A34 1.91865 -0.00007 -0.00021 -0.00015 -0.00035 1.91829 A35 1.93230 0.00002 0.00042 -0.00003 0.00040 1.93269 A36 2.18208 -0.00021 0.00453 -0.00196 0.00255 2.18463 A37 1.92191 -0.00013 -0.00224 0.00049 -0.00177 1.92013 A38 2.17869 0.00034 -0.00201 0.00145 -0.00058 2.17811 A39 1.90276 -0.00021 0.00046 -0.00030 0.00016 1.90291 D1 0.93122 -0.00002 -0.01313 -0.00178 -0.01478 0.91644 D2 -2.15444 0.00007 -0.00845 0.00123 -0.00741 -2.16185 D3 1.57079 -0.00003 -0.04938 -0.00230 -0.05161 1.51918 D4 3.09976 -0.00006 -0.01796 -0.00154 -0.01937 3.08039 D5 0.01410 0.00003 -0.01328 0.00147 -0.01200 0.00210 D6 -2.54385 -0.00008 -0.05420 -0.00206 -0.05620 -2.60005 D7 -1.10996 -0.00009 -0.02515 0.00075 -0.02428 -1.13423 D8 2.08757 -0.00001 -0.02047 0.00376 -0.01691 2.07066 D9 -0.47039 -0.00011 -0.06139 0.00023 -0.06111 -0.53149 D10 -0.45974 0.00013 0.05659 0.00157 0.05815 -0.40159 D11 2.71485 -0.00012 0.04895 0.00207 0.05101 2.76586 D12 -2.64530 0.00013 0.05891 0.00124 0.06015 -2.58515 D13 0.52929 -0.00012 0.05127 0.00175 0.05301 0.58230 D14 1.63505 0.00008 0.06427 -0.00006 0.06424 1.69928 D15 -1.47355 -0.00017 0.05664 0.00044 0.05710 -1.41645 D16 -3.07995 0.00000 -0.01566 0.00106 -0.01459 -3.09455 D17 -0.81662 -0.00049 -0.05168 -0.00070 -0.05242 -0.86904 D18 0.00736 -0.00004 -0.02023 -0.00171 -0.02163 -0.01427 D19 2.27069 -0.00053 -0.05625 -0.00347 -0.05945 2.21124 D20 3.09489 -0.00005 0.00781 -0.00043 0.00722 3.10211 D21 -0.04504 0.00000 0.00651 -0.00062 0.00565 -0.03939 D22 0.00825 0.00002 0.01235 0.00252 0.01441 0.02266 D23 -3.13168 0.00007 0.01105 0.00233 0.01284 -3.11884 D24 -0.86001 0.00011 0.03404 0.00420 0.03966 -0.82035 D25 2.28325 0.00016 0.03274 0.00401 0.03809 2.32134 D26 -0.01374 0.00009 0.01594 0.00223 0.01821 0.00448 D27 3.13048 0.00013 0.01052 0.00243 0.01292 -3.13979 D28 2.12169 0.00020 0.05968 0.00438 0.06410 2.18579 D29 -1.01728 0.00024 0.05426 0.00458 0.05880 -0.95848 D30 -2.22786 -0.00012 0.05384 0.00343 0.05729 -2.17056 D31 0.91635 -0.00008 0.04842 0.00363 0.05200 0.96835 D32 0.00423 -0.00012 -0.00351 -0.00341 -0.00709 -0.00286 D33 -3.13271 -0.00006 -0.00688 0.00071 -0.00622 -3.13893 D34 -3.14013 -0.00016 0.00223 -0.00362 -0.00149 3.14156 D35 0.00612 -0.00011 -0.00114 0.00050 -0.00063 0.00548 D36 0.01227 0.00009 -0.00505 0.00433 -0.00073 0.01154 D37 -3.13797 0.00008 -0.00449 0.00268 -0.00162 -3.13958 D38 -3.13341 0.00004 -0.00209 0.00071 -0.00148 -3.13490 D39 -0.00046 0.00003 -0.00153 -0.00094 -0.00238 -0.00284 D40 0.00166 -0.00000 0.00527 -0.00113 0.00409 0.00575 D41 -3.13542 0.00005 0.00201 0.00287 0.00493 -3.13048 D42 -0.01887 -0.00005 0.00034 -0.00394 -0.00329 -0.02216 D43 3.12107 -0.00010 0.00162 -0.00375 -0.00174 3.11934 D44 3.13162 -0.00004 -0.00023 -0.00225 -0.00238 3.12924 D45 -0.01162 -0.00009 0.00105 -0.00206 -0.00083 -0.01245 D46 3.13429 0.00002 -0.00379 0.00179 -0.00200 3.13229 D47 -1.07938 0.00002 -0.00373 0.00172 -0.00201 -1.08140 D48 1.06338 0.00006 -0.00331 0.00174 -0.00157 1.06181 D49 3.08480 0.00016 0.00942 -0.00073 0.00868 3.09348 D50 -0.02388 -0.00008 0.00165 -0.00015 0.00151 -0.02237 Item Value Threshold Converged? Maximum Force 0.001199 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.174228 0.001800 NO RMS Displacement 0.035090 0.001200 NO Predicted change in Energy=-6.837106D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185835 -0.016640 0.011829 2 6 0 -0.167145 0.033567 1.499696 3 6 0 1.110313 -0.077820 2.229300 4 6 0 1.090455 -0.084991 3.693416 5 6 0 -0.095515 0.004905 4.376754 6 6 0 -1.295473 0.108075 3.623879 7 6 0 -1.331401 0.109297 2.230747 8 1 0 -2.289140 0.170635 1.729234 9 1 0 -2.220619 0.179900 4.186979 10 8 0 -0.263385 0.013140 5.700643 11 6 0 0.897913 -0.073150 6.547205 12 1 0 0.516524 -0.038840 7.562765 13 1 0 1.422285 -1.016165 6.379315 14 1 0 1.562085 0.775229 6.370607 15 1 0 2.043091 -0.166071 4.197049 16 35 0 2.342579 1.396155 1.658164 17 1 0 1.625643 -0.964601 1.813830 18 6 0 0.536849 -1.235514 -0.582915 19 8 0 1.394046 -1.872810 -0.027254 20 8 0 0.099250 -1.466489 -1.818061 21 1 0 0.596421 -2.212616 -2.196492 22 1 0 -1.204272 0.016676 -0.371322 23 1 0 0.343105 0.853623 -0.399343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488830 0.000000 3 C 2.569225 1.475341 0.000000 4 C 3.897136 2.531408 1.464269 0.000000 5 C 4.365912 2.878093 2.464229 1.371699 0.000000 6 C 3.780708 2.406414 2.786972 2.394736 1.420339 7 C 2.500356 1.376831 2.448874 2.835936 2.478640 8 H 2.721845 2.138770 3.445007 3.917271 3.442211 9 H 4.648747 3.385212 3.872213 3.358122 2.140725 10 O 5.689420 4.202100 3.734373 2.423112 1.334515 11 C 6.624865 5.159757 4.323129 2.860301 2.388274 12 H 7.583563 6.101923 5.366559 3.911954 3.244560 13 H 6.643039 5.238216 4.266197 2.862035 2.712296 14 H 6.642013 5.221693 4.252318 2.851274 2.704900 15 H 4.744102 3.492952 2.179426 1.080618 2.152943 16 Br 3.331558 2.860153 2.004315 2.811381 3.907764 17 H 2.725305 2.075839 1.106599 2.143125 3.235878 18 C 1.536765 2.538393 3.094781 4.462868 5.151392 19 O 2.437810 2.898821 2.897331 4.139064 5.013970 20 O 2.351986 3.650842 4.396793 5.767791 6.370139 21 H 3.211062 4.392058 4.940554 6.281869 6.971638 22 H 1.088636 2.139305 3.482739 4.668855 4.875829 23 H 1.098270 2.130539 2.892397 4.264998 4.870710 6 7 8 9 10 6 C 0.000000 7 C 1.393596 0.000000 8 H 2.140319 1.082839 0.000000 9 H 1.085420 2.150008 2.458717 0.000000 10 O 2.321027 3.631815 4.461006 2.479870 0.000000 11 C 3.659183 4.861578 5.781832 3.919177 1.439697 12 H 4.338172 5.645103 6.476551 4.351521 2.019519 13 H 4.030204 5.104906 6.066829 4.416747 2.088431 14 H 4.019359 5.094523 6.061337 4.408117 2.088533 15 H 3.398483 3.915273 4.997169 4.277735 2.759120 16 Br 4.331121 3.934715 4.791635 5.356954 5.004540 17 H 3.599976 3.173513 4.076940 4.662129 4.430770 18 C 4.781187 3.635322 3.912735 5.688489 6.456207 19 O 4.948554 4.056523 4.563636 5.919390 6.254014 20 O 5.834314 4.574136 4.579070 6.644764 7.671488 21 H 6.545349 5.358006 5.423806 7.376215 8.249727 22 H 3.997287 2.606819 2.369173 4.673084 6.144432 23 H 4.407618 3.205521 3.453408 5.297257 6.187413 11 12 13 14 15 11 C 0.000000 12 H 1.085355 0.000000 13 H 1.091984 1.782168 0.000000 14 H 1.091814 1.782455 1.796861 0.000000 15 H 2.615970 3.697924 2.422879 2.416975 0.000000 16 Br 5.305530 6.344920 5.381031 4.816829 2.996028 17 H 4.871255 5.927684 4.570303 4.878039 2.547871 18 C 7.233261 8.233137 7.021734 7.310654 5.124502 19 O 6.834357 7.857600 6.463649 6.926252 4.602059 20 O 8.518036 9.498011 8.315659 8.615072 6.453771 21 H 9.006690 9.998739 8.698161 9.124413 6.867209 22 H 7.231409 8.118741 7.316875 7.326782 5.607921 23 H 7.030025 8.013846 7.114136 6.879265 5.005652 16 17 18 19 20 16 Br 0.000000 17 H 2.472124 0.000000 18 C 3.899843 2.646365 0.000000 19 O 3.798220 2.065930 1.204032 0.000000 20 O 5.031043 3.971448 1.330575 2.246906 0.000000 21 H 5.561535 4.324294 1.887302 2.336080 0.973188 22 H 4.312995 3.707588 2.155052 3.231067 2.447856 23 H 2.919858 3.138308 2.106117 2.945566 2.730411 21 22 23 21 H 0.000000 22 H 3.397569 0.000000 23 H 3.563107 1.759443 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 -2.024012 -0.852975 0.751380 2 6 0 -0.549713 -0.839766 0.544298 3 6 0 0.066522 0.172597 -0.334341 4 6 0 1.511592 0.123280 -0.565472 5 6 0 2.280212 -0.850343 0.020052 6 6 0 1.634507 -1.800735 0.855028 7 6 0 0.262425 -1.803340 1.098934 8 1 0 -0.157951 -2.574907 1.731794 9 1 0 2.263986 -2.559927 1.308370 10 8 0 3.599294 -1.014548 -0.098225 11 6 0 4.342571 -0.089940 -0.913925 12 1 0 5.375832 -0.415776 -0.849120 13 1 0 4.002504 -0.138137 -1.950486 14 1 0 4.247517 0.924935 -0.522706 15 1 0 1.931508 0.880065 -1.212529 16 35 0 -0.364804 2.007570 0.346916 17 1 0 -0.508974 0.151201 -1.279279 18 6 0 -2.839379 -0.869714 -0.551134 19 8 0 -2.443307 -0.488178 -1.622232 20 8 0 -4.062206 -1.339055 -0.316950 21 1 0 -4.579246 -1.302474 -1.140615 22 1 0 -2.327556 -1.693198 1.373485 23 1 0 -2.338077 0.063130 1.269368 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8141908 0.3879074 0.3010655 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 1103.1575825388 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-1704971/262041/Gau-394145.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999903 -0.010713 0.001094 -0.008877 Ang= -1.60 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) = -3148.68110047 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 0.000278811 -0.000048506 -0.000153722 2 6 -0.000523415 -0.000015667 -0.000908952 3 6 -0.001275216 -0.000593543 0.000647848 4 6 0.000574204 -0.000113548 -0.001026137 5 6 -0.001304276 -0.000072618 -0.000066513 6 6 0.000638182 0.000012081 0.000912950 7 6 0.000725084 -0.000206461 0.000133247 8 1 -0.000070872 -0.000122131 0.000029900 9 1 -0.000066406 0.000147829 -0.000178827 10 8 0.000345352 -0.000059108 0.000027470 11 6 -0.000120531 -0.000023497 -0.000069520 12 1 0.000001816 -0.000020052 0.000008460 13 1 0.000017241 -0.000004249 0.000013261 14 1 0.000002415 0.000017808 0.000029043 15 1 -0.000051593 0.000157400 0.000142618 16 35 0.000922749 0.000950254 -0.000289184 17 1 0.000017685 -0.000362199 0.000257713 18 6 0.000345678 0.000145537 0.000483590 19 8 -0.000121743 0.000149723 0.000137578 20 8 -0.000275396 -0.000009054 -0.000283453 21 1 0.000016838 0.000027613 0.000100904 22 1 -0.000066848 0.000120592 0.000002191 23 1 -0.000009758 -0.000078205 0.000049533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304276 RMS 0.000407716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001062401 RMS 0.000229825 Search for a local minimum. Step number 16 out of a maximum of 123 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 13 14 15 16 DE= -9.43D-05 DEPred=-6.84D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 2.5186D+00 7.3562D-01 Trust test= 1.38D+00 RLast= 2.45D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00156 0.00510 0.01109 0.01404 0.02142 Eigenvalues --- 0.02169 0.02191 0.02203 0.02219 0.02238 Eigenvalues --- 0.02254 0.02284 0.02427 0.03587 0.03936 Eigenvalues --- 0.05088 0.05259 0.05753 0.09763 0.10205 Eigenvalues --- 0.10778 0.12025 0.13190 0.14355 0.15983 Eigenvalues --- 0.15990 0.16001 0.16026 0.16028 0.16197 Eigenvalues --- 0.16366 0.19090 0.22616 0.23378 0.23665 Eigenvalues --- 0.24991 0.25014 0.25230 0.26476 0.28257 Eigenvalues --- 0.30505 0.31835 0.34348 0.34355 0.34370 Eigenvalues --- 0.34767 0.35093 0.35363 0.35499 0.35733 Eigenvalues --- 0.36183 0.40631 0.42101 0.42522 0.44035 Eigenvalues --- 0.45199 0.46411 0.48527 0.52575 0.53283 Eigenvalues --- 0.55016 0.56854 1.04589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 RFO step: Lambda=-2.85865189D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73138 -0.93454 -0.42337 0.35481 0.60585 RFO-DIIS coefs: -0.14146 -0.19266 Iteration 1 RMS(Cart)= 0.00886114 RMS(Int)= 0.00013557 Iteration 2 RMS(Cart)= 0.00006415 RMS(Int)= 0.00011617 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81348 -0.00035 -0.00036 -0.00050 -0.00087 2.81262 R2 2.90407 -0.00043 -0.00096 -0.00042 -0.00138 2.90269 R3 2.05722 0.00007 0.00061 -0.00017 0.00043 2.05766 R4 2.07543 -0.00009 -0.00038 0.00003 -0.00034 2.07508 R5 2.78799 -0.00030 0.00084 -0.00090 -0.00011 2.78788 R6 2.60183 -0.00014 -0.00137 0.00057 -0.00072 2.60112 R7 5.40491 0.00031 0.01618 -0.00044 0.01613 5.42103 R8 2.76707 -0.00057 -0.00160 -0.00064 -0.00224 2.76482 R9 3.78761 0.00106 0.00266 0.00089 0.00310 3.79071 R10 2.09117 0.00020 0.00133 0.00087 0.00220 2.09337 R11 2.59213 0.00042 0.00170 -0.00012 0.00149 2.59362 R12 2.04207 0.00001 -0.00003 0.00009 0.00006 2.04213 R13 2.68405 -0.00082 -0.00245 -0.00017 -0.00269 2.68136 R14 2.52187 -0.00002 0.00021 -0.00046 -0.00024 2.52162 R15 2.63351 0.00036 0.00182 -0.00055 0.00127 2.63478 R16 2.05115 -0.00003 -0.00005 -0.00005 -0.00010 2.05105 R17 2.04627 0.00004 0.00016 0.00005 0.00021 2.04648 R18 2.72063 -0.00009 0.00022 -0.00035 -0.00013 2.72050 R19 2.05102 0.00001 0.00004 -0.00002 0.00002 2.05104 R20 2.06355 0.00001 -0.00002 0.00001 -0.00000 2.06355 R21 2.06323 0.00001 0.00001 0.00002 0.00003 2.06326 R22 2.27529 -0.00010 -0.00003 -0.00001 -0.00004 2.27525 R23 2.51442 0.00025 0.00040 0.00022 0.00062 2.51504 R24 1.83906 -0.00005 -0.00018 0.00010 -0.00007 1.83898 A1 1.99062 -0.00077 0.00002 -0.00251 -0.00248 1.98814 A2 1.94168 0.00017 -0.00086 0.00105 0.00018 1.94186 A3 1.91917 0.00019 -0.00010 0.00076 0.00068 1.91985 A4 1.90498 0.00036 -0.00015 -0.00002 -0.00017 1.90481 A5 1.83082 0.00019 0.00310 -0.00044 0.00268 1.83350 A6 1.86977 -0.00011 -0.00195 0.00130 -0.00066 1.86911 A7 2.09733 -0.00013 0.00005 -0.00074 -0.00050 2.09682 A8 2.11983 0.00063 0.00255 0.00107 0.00376 2.12359 A9 1.65334 -0.00032 -0.00585 0.00016 -0.00575 1.64759 A10 2.06435 -0.00051 -0.00267 -0.00055 -0.00350 2.06085 A11 2.32729 -0.00021 0.01000 0.00090 0.01105 2.33834 A12 2.07500 0.00034 0.00076 0.00092 0.00195 2.07694 A13 1.85257 0.00007 -0.00352 -0.00127 -0.00465 1.84792 A14 1.87220 0.00003 0.00413 -0.00028 0.00365 1.87585 A15 1.95822 -0.00037 -0.00702 0.00021 -0.00666 1.95156 A16 1.76810 0.00010 -0.00269 0.00069 -0.00209 1.76601 A17 2.10543 0.00008 0.00117 -0.00068 0.00048 2.10590 A18 2.04252 0.00012 0.00116 0.00026 0.00142 2.04394 A19 2.13524 -0.00020 -0.00233 0.00042 -0.00191 2.13333 A20 2.06138 -0.00019 -0.00145 0.00035 -0.00118 2.06021 A21 2.21851 -0.00015 -0.00054 -0.00046 -0.00096 2.21755 A22 2.00328 0.00034 0.00199 0.00012 0.00214 2.00542 A23 2.15524 -0.00008 -0.00035 -0.00013 -0.00045 2.15479 A24 2.03746 0.00024 0.00185 0.00039 0.00222 2.03968 A25 2.09045 -0.00016 -0.00150 -0.00026 -0.00177 2.08868 A26 2.10475 0.00036 0.00231 0.00006 0.00256 2.10731 A27 2.10031 -0.00012 -0.00039 -0.00004 -0.00053 2.09978 A28 2.07813 -0.00023 -0.00191 -0.00002 -0.00203 2.07609 A29 2.07316 0.00015 0.00126 -0.00040 0.00086 2.07401 A30 1.83886 -0.00001 0.00005 -0.00029 -0.00024 1.83862 A31 1.92698 0.00003 0.00019 0.00006 0.00026 1.92724 A32 1.92730 0.00002 0.00008 0.00002 0.00009 1.92740 A33 1.91761 -0.00002 -0.00021 0.00001 -0.00021 1.91740 A34 1.91829 -0.00002 -0.00037 0.00024 -0.00013 1.91816 A35 1.93269 -0.00000 0.00024 -0.00004 0.00020 1.93289 A36 2.18463 -0.00024 0.00183 -0.00169 0.00013 2.18476 A37 1.92013 0.00000 -0.00082 0.00074 -0.00009 1.92004 A38 2.17811 0.00024 -0.00092 0.00096 0.00003 2.17814 A39 1.90291 -0.00017 -0.00113 0.00049 -0.00065 1.90226 D1 0.91644 -0.00015 0.00223 -0.00078 0.00142 0.91786 D2 -2.16185 -0.00003 0.00265 0.00338 0.00613 -2.15572 D3 1.51918 0.00000 -0.00952 0.00039 -0.00920 1.50998 D4 3.08039 -0.00012 0.00135 -0.00189 -0.00057 3.07982 D5 0.00210 -0.00000 0.00178 0.00226 0.00414 0.00624 D6 -2.60005 0.00003 -0.01039 -0.00073 -0.01119 -2.61125 D7 -1.13423 -0.00002 -0.00169 0.00087 -0.00085 -1.13508 D8 2.07066 0.00009 -0.00126 0.00502 0.00386 2.07452 D9 -0.53149 0.00013 -0.01343 0.00203 -0.01147 -0.54296 D10 -0.40159 0.00002 0.01436 -0.00093 0.01344 -0.38815 D11 2.76586 -0.00006 0.01181 -0.00151 0.01031 2.77618 D12 -2.58515 0.00008 0.01562 -0.00045 0.01517 -2.56999 D13 0.58230 -0.00000 0.01307 -0.00103 0.01204 0.59434 D14 1.69928 -0.00006 0.01639 -0.00172 0.01466 1.71394 D15 -1.41645 -0.00014 0.01384 -0.00231 0.01153 -1.40492 D16 -3.09455 0.00002 -0.00555 0.00216 -0.00338 -3.09793 D17 -0.86904 -0.00015 -0.01730 0.00202 -0.01531 -0.88434 D18 -0.01427 -0.00005 -0.00580 -0.00180 -0.00766 -0.02193 D19 2.21124 -0.00023 -0.01756 -0.00194 -0.01959 2.19165 D20 3.10211 -0.00006 0.00361 -0.00268 0.00100 3.10310 D21 -0.03939 -0.00005 0.00323 -0.00256 0.00075 -0.03864 D22 0.02266 0.00005 0.00395 0.00141 0.00551 0.02817 D23 -3.11884 0.00006 0.00357 0.00152 0.00527 -3.11357 D24 -0.82035 0.00006 0.01479 0.00144 0.01570 -0.80465 D25 2.32134 0.00007 0.01441 0.00155 0.01546 2.33679 D26 0.00448 0.00007 0.00647 0.00180 0.00827 0.01275 D27 -3.13979 0.00007 0.00447 0.00136 0.00587 -3.13393 D28 2.18579 0.00005 0.02143 0.00185 0.02323 2.20902 D29 -0.95848 0.00006 0.01944 0.00141 0.02082 -0.93766 D30 -2.17056 0.00002 0.01689 0.00261 0.01954 -2.15102 D31 0.96835 0.00002 0.01489 0.00218 0.01713 0.98549 D32 -0.00286 -0.00007 -0.00505 -0.00132 -0.00630 -0.00915 D33 -3.13893 -0.00006 -0.00431 -0.00154 -0.00584 3.13842 D34 3.14156 -0.00007 -0.00297 -0.00086 -0.00377 3.13779 D35 0.00548 -0.00007 -0.00222 -0.00109 -0.00331 0.00217 D36 0.01154 0.00006 0.00314 0.00092 0.00405 0.01559 D37 -3.13958 0.00006 0.00340 0.00077 0.00407 -3.13551 D38 -3.13490 0.00006 0.00248 0.00111 0.00363 -3.13126 D39 -0.00284 0.00006 0.00274 0.00096 0.00366 0.00082 D40 0.00575 -0.00001 0.00172 -0.00165 0.00010 0.00585 D41 -3.13048 -0.00001 0.00245 -0.00186 0.00056 -3.12992 D42 -0.02216 -0.00006 -0.00268 -0.00099 -0.00382 -0.02598 D43 3.11934 -0.00007 -0.00231 -0.00110 -0.00358 3.11576 D44 3.12924 -0.00006 -0.00296 -0.00084 -0.00386 3.12538 D45 -0.01245 -0.00007 -0.00259 -0.00095 -0.00362 -0.01607 D46 3.13229 0.00003 0.00173 0.00078 0.00251 3.13480 D47 -1.08140 0.00002 0.00161 0.00065 0.00226 -1.07913 D48 1.06181 0.00005 0.00210 0.00066 0.00276 1.06457 D49 3.09348 0.00004 0.00305 0.00027 0.00333 3.09681 D50 -0.02237 -0.00003 0.00050 -0.00027 0.00022 -0.02215 Item Value Threshold Converged? Maximum Force 0.001062 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.035744 0.001800 NO RMS Displacement 0.008881 0.001200 NO Predicted change in Energy=-1.025753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186855 -0.013236 0.010533 2 6 0 -0.170319 0.036700 1.497976 3 6 0 1.106445 -0.074439 2.228715 4 6 0 1.088441 -0.077871 3.691682 5 6 0 -0.097641 0.005637 4.377215 6 6 0 -1.296881 0.106240 3.625540 7 6 0 -1.332797 0.106411 2.231735 8 1 0 -2.291940 0.162517 1.732062 9 1 0 -2.223102 0.177068 4.186895 10 8 0 -0.262474 0.009875 5.701374 11 6 0 0.900343 -0.073688 6.546007 12 1 0 0.519856 -0.046030 7.562119 13 1 0 1.429812 -1.013031 6.373600 14 1 0 1.559482 0.779281 6.372594 15 1 0 2.041371 -0.153280 4.195708 16 35 0 2.361494 1.377469 1.645046 17 1 0 1.611795 -0.972007 1.821119 18 6 0 0.535890 -1.233427 -0.579537 19 8 0 1.381588 -1.878525 -0.015367 20 8 0 0.110536 -1.458629 -1.820367 21 1 0 0.606253 -2.208106 -2.193954 22 1 0 -1.204926 0.019221 -0.374314 23 1 0 0.341404 0.857344 -0.400356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488372 0.000000 3 C 2.568404 1.475282 0.000000 4 C 3.896333 2.531788 1.463081 0.000000 5 C 4.367634 2.880324 2.464201 1.372487 0.000000 6 C 3.783477 2.408424 2.785631 2.393331 1.418913 7 C 2.502246 1.376451 2.445939 2.833337 2.477670 8 H 2.725057 2.138201 3.442649 3.914700 3.440406 9 H 4.650217 3.385840 3.870866 3.358057 2.140840 10 O 5.691390 4.204494 3.733685 2.423125 1.334386 11 C 6.625562 5.161504 4.322208 2.860519 2.388707 12 H 7.584652 6.103852 5.365639 3.912107 3.244624 13 H 6.640920 5.237754 4.262111 2.860725 2.712259 14 H 6.644817 5.225471 4.255092 2.853748 2.706681 15 H 4.743447 3.493627 2.179304 1.080650 2.152574 16 Br 3.331632 2.868688 2.005955 2.815563 3.923521 17 H 2.726280 2.073123 1.107764 2.138313 3.226699 18 C 1.536037 2.535353 3.091128 4.459141 5.148401 19 O 2.437209 2.892527 2.892463 4.131647 5.003295 20 O 2.351553 3.650519 4.393506 5.765890 6.371612 21 H 3.210334 4.390053 4.935862 6.277828 6.969677 22 H 1.088866 2.139202 3.482380 4.669185 4.878862 23 H 1.098088 2.130488 2.892321 4.263504 4.872714 6 7 8 9 10 6 C 0.000000 7 C 1.394267 0.000000 8 H 2.139759 1.082948 0.000000 9 H 1.085367 2.149485 2.455841 0.000000 10 O 2.321287 3.632259 4.460658 2.483075 0.000000 11 C 3.659139 4.861306 5.781049 3.922269 1.439628 12 H 4.338245 5.645224 6.476052 4.354965 2.019291 13 H 4.029821 5.102960 6.064423 4.420610 2.088553 14 H 4.019715 5.095562 6.062045 4.409975 2.088551 15 H 3.396524 3.912754 4.994684 4.277258 2.757055 16 Br 4.349953 3.950643 4.810211 5.377777 5.020889 17 H 3.588725 3.162627 4.066230 4.650129 4.419655 18 C 4.778748 3.631860 3.910086 5.685104 6.452366 19 O 4.936567 4.044419 4.551283 5.905782 6.241004 20 O 5.838454 4.577346 4.584732 6.648953 7.672825 21 H 6.545581 5.357577 5.425218 7.376283 8.246838 22 H 4.001857 2.610641 2.374649 4.676135 6.148357 23 H 4.410892 3.208543 3.458972 5.299277 6.189829 11 12 13 14 15 11 C 0.000000 12 H 1.085365 0.000000 13 H 1.091982 1.782045 0.000000 14 H 1.091830 1.782395 1.796996 0.000000 15 H 2.613845 3.695840 2.419998 2.416758 0.000000 16 Br 5.316036 6.358438 5.379754 4.832263 2.991914 17 H 4.861863 5.916827 4.556302 4.877056 2.548240 18 C 7.228499 8.227802 7.013829 7.309642 5.122125 19 O 6.822072 7.843399 6.447504 6.921100 4.598363 20 O 8.516929 9.497053 8.311447 8.615817 6.451762 21 H 9.001620 9.993148 8.689617 9.122438 6.863648 22 H 7.234061 8.121952 7.317222 7.330786 5.608325 23 H 7.030732 8.015543 7.111217 6.882053 5.003504 16 17 18 19 20 16 Br 0.000000 17 H 2.472466 0.000000 18 C 3.885663 2.643683 0.000000 19 O 3.784004 2.060935 1.204012 0.000000 20 O 5.011922 3.968753 1.330903 2.247201 0.000000 21 H 5.538515 4.319707 1.887139 2.335811 0.973148 22 H 4.317639 3.706261 2.154456 3.228055 2.450622 23 H 2.921466 3.145690 2.107428 2.952148 2.726438 21 22 23 21 H 0.000000 22 H 3.398888 0.000000 23 H 3.561478 1.759052 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 -2.017681 -0.867842 0.752713 2 6 0 -0.543666 -0.849124 0.547331 3 6 0 0.070174 0.172521 -0.322093 4 6 0 1.514790 0.134325 -0.550639 5 6 0 2.288215 -0.844656 0.021314 6 6 0 1.646649 -1.805301 0.845248 7 6 0 0.273673 -1.815829 1.087754 8 1 0 -0.142783 -2.598283 1.709933 9 1 0 2.277112 -2.567245 1.292439 10 8 0 3.607445 -1.002216 -0.102753 11 6 0 4.345820 -0.065134 -0.908489 12 1 0 5.379834 -0.390183 -0.852143 13 1 0 4.002061 -0.099584 -1.944379 14 1 0 4.250826 0.944076 -0.502822 15 1 0 1.933198 0.901364 -1.186555 16 35 0 -0.385751 2.008137 0.346117 17 1 0 -0.497935 0.142608 -1.272618 18 6 0 -2.828044 -0.877469 -0.552135 19 8 0 -2.424946 -0.499378 -1.621810 20 8 0 -4.054777 -1.339983 -0.322984 21 1 0 -4.567231 -1.301524 -1.149380 22 1 0 -2.320020 -1.714566 1.366943 23 1 0 -2.335142 0.042213 1.278844 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8135453 0.3882011 0.3007872 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 1102.9748965544 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-1704971/262041/Gau-394145.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 -0.001387 0.000539 -0.002488 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) = -3148.68112416 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 -0.000135250 0.000145160 -0.000030330 2 6 0.000161785 -0.000015565 0.000012212 3 6 -0.000487797 -0.000131627 0.000146876 4 6 0.000201453 0.000037092 -0.000269116 5 6 -0.000314333 -0.000139011 0.000051476 6 6 0.000104872 0.000021080 0.000104824 7 6 0.000044345 -0.000107435 0.000053158 8 1 -0.000025677 -0.000009917 -0.000007901 9 1 -0.000020236 0.000051954 -0.000056486 10 8 0.000142388 0.000038594 0.000002918 11 6 -0.000100320 0.000001084 -0.000045706 12 1 0.000010203 -0.000012454 0.000008549 13 1 0.000014020 -0.000003084 -0.000007154 14 1 0.000006002 -0.000000718 0.000016828 15 1 -0.000004051 0.000056141 -0.000002575 16 35 0.000290390 0.000329654 -0.000079176 17 1 -0.000062694 -0.000196816 -0.000018092 18 6 0.000027941 -0.000052147 0.000056805 19 8 0.000075948 0.000034231 -0.000002236 20 8 -0.000048595 -0.000010094 0.000010212 21 1 0.000019152 0.000012439 0.000015237 22 1 0.000011365 0.000056802 0.000023843 23 1 0.000089088 -0.000105361 0.000015835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487797 RMS 0.000117042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337564 RMS 0.000067961 Search for a local minimum. Step number 17 out of a maximum of 123 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 14 15 16 17 DE= -2.37D-05 DEPred=-1.03D-05 R= 2.31D+00 TightC=F SS= 1.41D+00 RLast= 7.26D-02 DXNew= 2.5186D+00 2.1768D-01 Trust test= 2.31D+00 RLast= 7.26D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00200 0.00510 0.00879 0.01391 0.02073 Eigenvalues --- 0.02154 0.02191 0.02204 0.02219 0.02234 Eigenvalues --- 0.02252 0.02278 0.02402 0.03560 0.04010 Eigenvalues --- 0.05082 0.05299 0.05783 0.09721 0.10204 Eigenvalues --- 0.10779 0.11961 0.12988 0.14053 0.15648 Eigenvalues --- 0.15990 0.16001 0.16005 0.16028 0.16168 Eigenvalues --- 0.16312 0.19107 0.22296 0.22959 0.23470 Eigenvalues --- 0.24142 0.25015 0.25222 0.25621 0.27009 Eigenvalues --- 0.30344 0.31839 0.34350 0.34355 0.34370 Eigenvalues --- 0.34768 0.35087 0.35191 0.35492 0.35727 Eigenvalues --- 0.36183 0.40716 0.41865 0.42116 0.44065 Eigenvalues --- 0.44668 0.45826 0.47102 0.49503 0.53295 Eigenvalues --- 0.53592 0.55943 1.04585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.34384302D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64153 -0.55734 -0.56392 0.78621 -0.20465 RFO-DIIS coefs: -0.23585 0.16730 -0.03327 Iteration 1 RMS(Cart)= 0.00412822 RMS(Int)= 0.00010797 Iteration 2 RMS(Cart)= 0.00001261 RMS(Int)= 0.00010754 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81262 -0.00009 -0.00013 -0.00034 -0.00047 2.81215 R2 2.90269 0.00002 -0.00061 0.00071 0.00010 2.90279 R3 2.05766 -0.00002 -0.00011 0.00002 -0.00009 2.05757 R4 2.07508 -0.00005 -0.00008 -0.00008 -0.00016 2.07492 R5 2.78788 -0.00031 -0.00072 -0.00016 -0.00094 2.78694 R6 2.60112 0.00002 -0.00014 0.00005 -0.00002 2.60110 R7 5.42103 0.00010 0.00396 0.00026 0.00459 5.42562 R8 2.76482 -0.00020 -0.00090 -0.00021 -0.00111 2.76371 R9 3.79071 0.00034 0.00497 -0.00139 0.00315 3.79386 R10 2.09337 0.00014 0.00091 0.00004 0.00094 2.09432 R11 2.59362 0.00016 0.00071 0.00009 0.00073 2.59436 R12 2.04213 -0.00001 0.00002 -0.00004 -0.00002 2.04211 R13 2.68136 -0.00011 -0.00147 0.00077 -0.00077 2.68059 R14 2.52162 -0.00003 -0.00022 0.00002 -0.00020 2.52142 R15 2.63478 -0.00000 0.00040 -0.00023 0.00017 2.63495 R16 2.05105 -0.00001 -0.00010 0.00004 -0.00006 2.05099 R17 2.04648 0.00003 0.00015 -0.00001 0.00014 2.04662 R18 2.72050 -0.00007 -0.00025 -0.00006 -0.00030 2.72020 R19 2.05104 0.00000 0.00003 -0.00001 0.00002 2.05106 R20 2.06355 0.00001 0.00001 0.00003 0.00004 2.06359 R21 2.06326 0.00000 0.00002 -0.00001 0.00001 2.06327 R22 2.27525 0.00003 -0.00007 0.00011 0.00004 2.27529 R23 2.51504 -0.00002 0.00043 -0.00038 0.00005 2.51509 R24 1.83898 -0.00001 0.00004 -0.00002 0.00001 1.83900 A1 1.98814 -0.00018 -0.00058 -0.00079 -0.00136 1.98679 A2 1.94186 0.00001 -0.00024 0.00055 0.00032 1.94217 A3 1.91985 0.00009 -0.00005 -0.00001 -0.00005 1.91980 A4 1.90481 0.00013 0.00071 0.00042 0.00113 1.90594 A5 1.83350 -0.00003 -0.00067 -0.00024 -0.00091 1.83259 A6 1.86911 -0.00000 0.00089 0.00006 0.00094 1.87005 A7 2.09682 -0.00007 -0.00006 -0.00050 -0.00040 2.09642 A8 2.12359 0.00009 0.00204 -0.00096 0.00125 2.12484 A9 1.64759 -0.00007 -0.00072 0.00012 -0.00058 1.64702 A10 2.06085 -0.00002 -0.00208 0.00142 -0.00095 2.05990 A11 2.33834 -0.00002 -0.00030 0.00118 0.00107 2.33941 A12 2.07694 0.00009 0.00118 -0.00053 0.00088 2.07782 A13 1.84792 -0.00007 -0.00115 -0.00025 -0.00130 1.84662 A14 1.87585 -0.00009 -0.00064 0.00014 -0.00064 1.87521 A15 1.95156 -0.00003 -0.00046 0.00004 -0.00036 1.95120 A16 1.76601 0.00008 0.00015 -0.00020 -0.00007 1.76594 A17 2.10590 -0.00001 0.00021 -0.00026 -0.00005 2.10585 A18 2.04394 0.00000 0.00025 0.00001 0.00026 2.04420 A19 2.13333 0.00000 -0.00046 0.00026 -0.00021 2.13312 A20 2.06021 -0.00005 -0.00074 0.00042 -0.00039 2.05982 A21 2.21755 -0.00004 -0.00059 0.00009 -0.00047 2.21708 A22 2.00542 0.00009 0.00132 -0.00051 0.00085 2.00626 A23 2.15479 -0.00004 -0.00026 0.00007 -0.00018 2.15461 A24 2.03968 0.00008 0.00170 -0.00064 0.00105 2.04073 A25 2.08868 -0.00004 -0.00144 0.00057 -0.00087 2.08781 A26 2.10731 0.00003 0.00155 -0.00110 0.00062 2.10793 A27 2.09978 -0.00001 -0.00041 0.00037 -0.00012 2.09966 A28 2.07609 -0.00002 -0.00114 0.00073 -0.00049 2.07560 A29 2.07401 0.00004 0.00087 -0.00053 0.00034 2.07436 A30 1.83862 0.00002 0.00007 0.00003 0.00010 1.83872 A31 1.92724 -0.00000 0.00020 -0.00018 0.00002 1.92726 A32 1.92740 0.00002 0.00007 0.00010 0.00017 1.92757 A33 1.91740 -0.00001 -0.00027 0.00015 -0.00012 1.91728 A34 1.91816 -0.00001 -0.00006 -0.00001 -0.00007 1.91809 A35 1.93289 -0.00001 -0.00001 -0.00009 -0.00010 1.93279 A36 2.18476 -0.00002 -0.00021 0.00002 -0.00018 2.18458 A37 1.92004 0.00000 0.00011 0.00018 0.00030 1.92035 A38 2.17814 0.00001 0.00007 -0.00021 -0.00014 2.17800 A39 1.90226 -0.00004 -0.00049 0.00020 -0.00029 1.90197 D1 0.91786 -0.00008 0.00157 0.00010 0.00165 0.91951 D2 -2.15572 -0.00004 0.00257 0.00069 0.00335 -2.15237 D3 1.50998 -0.00002 0.00117 -0.00031 0.00078 1.51076 D4 3.07982 -0.00004 0.00189 0.00050 0.00237 3.08219 D5 0.00624 0.00001 0.00289 0.00109 0.00408 0.01031 D6 -2.61125 0.00002 0.00149 0.00009 0.00151 -2.60974 D7 -1.13508 0.00002 0.00281 0.00091 0.00371 -1.13137 D8 2.07452 0.00006 0.00381 0.00151 0.00541 2.07994 D9 -0.54296 0.00008 0.00241 0.00051 0.00284 -0.54012 D10 -0.38815 -0.00005 -0.00931 -0.00028 -0.00960 -0.39775 D11 2.77618 -0.00002 -0.00893 -0.00007 -0.00899 2.76718 D12 -2.56999 -0.00003 -0.00915 -0.00076 -0.00991 -2.57990 D13 0.59434 -0.00000 -0.00877 -0.00055 -0.00930 0.58504 D14 1.71394 -0.00007 -0.01012 -0.00091 -0.01104 1.70289 D15 -1.40492 -0.00004 -0.00974 -0.00069 -0.01044 -1.41536 D16 -3.09793 0.00001 -0.00078 0.00077 -0.00003 -3.09796 D17 -0.88434 -0.00002 -0.00124 0.00019 -0.00102 -0.88536 D18 -0.02193 -0.00003 -0.00159 0.00011 -0.00159 -0.02352 D19 2.19165 -0.00006 -0.00205 -0.00048 -0.00258 2.18907 D20 3.10310 -0.00001 0.00093 -0.00117 -0.00015 3.10295 D21 -0.03864 -0.00002 0.00037 -0.00125 -0.00076 -0.03940 D22 0.02817 0.00004 0.00186 -0.00052 0.00150 0.02967 D23 -3.11357 0.00003 0.00130 -0.00059 0.00089 -3.11268 D24 -0.80465 -0.00002 0.00418 -0.00060 0.00308 -0.80157 D25 2.33679 -0.00004 0.00363 -0.00068 0.00247 2.33927 D26 0.01275 0.00002 0.00244 -0.00005 0.00238 0.01513 D27 -3.13393 0.00001 0.00151 0.00057 0.00209 -3.13184 D28 2.20902 0.00003 0.00358 0.00087 0.00441 2.21343 D29 -0.93766 0.00002 0.00265 0.00149 0.00413 -0.93353 D30 -2.15102 0.00006 0.00305 0.00073 0.00381 -2.14721 D31 0.98549 0.00006 0.00212 0.00134 0.00352 0.98901 D32 -0.00915 -0.00001 -0.00331 0.00035 -0.00290 -0.01206 D33 3.13842 0.00000 -0.00196 0.00088 -0.00107 3.13735 D34 3.13779 -0.00001 -0.00235 -0.00030 -0.00260 3.13519 D35 0.00217 0.00000 -0.00100 0.00023 -0.00076 0.00141 D36 0.01559 0.00002 0.00364 -0.00078 0.00287 0.01846 D37 -3.13551 0.00002 0.00363 -0.00033 0.00324 -3.13227 D38 -3.13126 0.00001 0.00245 -0.00124 0.00124 -3.13002 D39 0.00082 0.00001 0.00244 -0.00079 0.00161 0.00244 D40 0.00585 -0.00002 -0.00109 -0.00073 -0.00180 0.00405 D41 -3.12992 -0.00000 0.00023 -0.00021 -0.00000 -3.12993 D42 -0.02598 -0.00004 -0.00300 0.00090 -0.00220 -0.02818 D43 3.11576 -0.00003 -0.00245 0.00098 -0.00160 3.11416 D44 3.12538 -0.00004 -0.00300 0.00045 -0.00259 3.12278 D45 -0.01607 -0.00002 -0.00245 0.00052 -0.00199 -0.01806 D46 3.13480 0.00002 0.00230 0.00064 0.00295 3.13775 D47 -1.07913 0.00002 0.00213 0.00075 0.00287 -1.07626 D48 1.06457 0.00002 0.00230 0.00058 0.00288 1.06745 D49 3.09681 -0.00003 -0.00104 -0.00028 -0.00131 3.09550 D50 -0.02215 -0.00000 -0.00063 -0.00006 -0.00070 -0.02286 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.014562 0.001800 NO RMS Displacement 0.004129 0.001200 NO Predicted change in Energy=-1.981675D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185649 -0.010966 0.009834 2 6 0 -0.170560 0.039034 1.497042 3 6 0 1.105395 -0.071715 2.228251 4 6 0 1.087868 -0.075214 3.690633 5 6 0 -0.098584 0.005179 4.376672 6 6 0 -1.297376 0.106207 3.625105 7 6 0 -1.332910 0.106465 2.231203 8 1 0 -2.292299 0.161422 1.731709 9 1 0 -2.224159 0.177714 4.185387 10 8 0 -0.262532 0.007790 5.700836 11 6 0 0.900449 -0.076371 6.544908 12 1 0 0.520156 -0.053104 7.561211 13 1 0 1.431804 -1.014054 6.369162 14 1 0 1.557966 0.778461 6.374507 15 1 0 2.040994 -0.148382 4.194598 16 35 0 2.364111 1.379499 1.645017 17 1 0 1.609857 -0.970382 1.820618 18 6 0 0.536521 -1.232874 -0.577523 19 8 0 1.387065 -1.872620 -0.014499 20 8 0 0.105167 -1.466063 -1.814831 21 1 0 0.601581 -2.215812 -2.186959 22 1 0 -1.203084 0.023564 -0.376381 23 1 0 0.345994 0.857719 -0.400475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.567462 1.474786 0.000000 4 C 3.895415 2.531509 1.462492 0.000000 5 C 4.367736 2.880728 2.463979 1.372874 0.000000 6 C 3.784158 2.408916 2.784990 2.393031 1.418507 7 C 2.502894 1.376443 2.444808 2.832510 2.477268 8 H 2.726270 2.138182 3.441690 3.913938 3.439858 9 H 4.650416 3.385808 3.870210 3.358315 2.141127 10 O 5.691553 4.204916 3.733149 2.423095 1.334278 11 C 6.625035 5.161524 4.321522 2.860422 2.388716 12 H 7.584407 6.104074 5.365008 3.912053 3.244615 13 H 6.638026 5.235849 4.259306 2.859060 2.711261 14 H 6.646236 5.227257 4.256649 2.855334 2.708038 15 H 4.742264 3.493265 2.178932 1.080639 2.152795 16 Br 3.332940 2.871115 2.007623 2.815943 3.926266 17 H 2.724567 2.072078 1.108264 2.137932 3.225508 18 C 1.536092 2.534075 3.089381 4.456604 5.145890 19 O 2.437166 2.892296 2.890073 4.128945 5.001566 20 O 2.351868 3.648267 4.392172 5.762838 6.367164 21 H 3.210448 4.387756 4.934071 6.274132 6.964502 22 H 1.088819 2.139172 3.481703 4.668921 4.879731 23 H 1.098002 2.130174 2.889764 4.261210 4.872946 6 7 8 9 10 6 C 0.000000 7 C 1.394355 0.000000 8 H 2.139595 1.083024 0.000000 9 H 1.085337 2.149008 2.454677 0.000000 10 O 2.321475 3.632327 4.460664 2.484641 0.000000 11 C 3.659101 4.861005 5.780750 3.923656 1.439467 12 H 4.338402 5.645202 6.476034 4.356688 2.019233 13 H 4.029051 5.101167 6.062726 4.422132 2.088444 14 H 4.020462 5.096637 6.063072 4.411079 2.088535 15 H 3.396152 3.911916 4.993918 4.277611 2.756697 16 Br 4.352989 3.953757 4.813874 5.380519 5.022999 17 H 3.587091 3.160388 4.063952 4.648648 4.418003 18 C 4.776861 3.630089 3.908815 5.682994 6.449460 19 O 4.936466 4.044529 4.552393 5.906255 6.238763 20 O 5.833701 4.572888 4.579793 6.643070 7.667640 21 H 6.540482 5.353072 5.420493 7.370249 8.240656 22 H 4.003450 2.612129 2.376855 4.677187 6.149590 23 H 4.412565 3.210736 3.462893 5.300775 6.190209 11 12 13 14 15 11 C 0.000000 12 H 1.085374 0.000000 13 H 1.092004 1.781996 0.000000 14 H 1.091834 1.782362 1.796957 0.000000 15 H 2.613424 3.695417 2.418518 2.417511 0.000000 16 Br 5.317029 6.360336 5.377345 4.835204 2.989848 17 H 4.860188 5.914664 4.552236 4.878427 2.548988 18 C 7.224885 8.223814 7.007556 7.308868 5.119834 19 O 6.818293 7.839231 6.441293 6.919309 4.595336 20 O 8.511695 9.490987 8.303133 8.614742 6.449569 21 H 8.995112 9.985527 8.679902 9.120255 6.860790 22 H 7.234575 8.122856 7.315848 7.332650 5.607803 23 H 7.029814 8.015508 7.107073 6.882989 4.999995 16 17 18 19 20 16 Br 0.000000 17 H 2.474202 0.000000 18 C 3.886420 2.640461 0.000000 19 O 3.779535 2.057018 1.204033 0.000000 20 O 5.017031 3.965638 1.330930 2.247164 0.000000 21 H 5.542275 4.316062 1.886978 2.335455 0.973155 22 H 4.318505 3.705047 2.155301 3.230378 2.449418 23 H 2.920460 3.142063 2.106709 2.947466 2.731000 21 22 23 21 H 0.000000 22 H 3.398502 0.000000 23 H 3.564189 1.759556 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 -2.018238 -0.866647 0.754093 2 6 0 -0.544332 -0.848928 0.549635 3 6 0 0.069954 0.172048 -0.319418 4 6 0 1.513971 0.134419 -0.548070 5 6 0 2.287614 -0.846178 0.021744 6 6 0 1.646307 -1.806065 0.846064 7 6 0 0.273207 -1.816388 1.088379 8 1 0 -0.143118 -2.599524 1.709921 9 1 0 2.275958 -2.567857 1.294579 10 8 0 3.606587 -1.003632 -0.104014 11 6 0 4.344190 -0.066844 -0.910512 12 1 0 5.377801 -0.393810 -0.857819 13 1 0 3.997311 -0.099177 -1.945453 14 1 0 4.252346 0.942024 -0.503263 15 1 0 1.932528 0.902659 -1.182419 16 35 0 -0.386279 2.010564 0.345610 17 1 0 -0.498221 0.140387 -1.270430 18 6 0 -2.826047 -0.878275 -0.552387 19 8 0 -2.423655 -0.493525 -1.619975 20 8 0 -4.049957 -1.350267 -0.327349 21 1 0 -4.561015 -1.311742 -1.154612 22 1 0 -2.321557 -1.711581 1.370219 23 1 0 -2.335840 0.045418 1.276469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8118617 0.3885620 0.3007844 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 1102.9050938828 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-1704971/262041/Gau-394145.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000045 0.000056 -0.000090 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.68112844 A.U. after 11 cycles NFock= 11 Conv=0.22D-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 -0.000139621 0.000098908 0.000003815 2 6 0.000122178 0.000007160 0.000246325 3 6 0.000069609 0.000111184 -0.000068326 4 6 -0.000032643 -0.000020059 0.000054431 5 6 0.000117805 -0.000033803 0.000027163 6 6 -0.000071873 0.000008472 -0.000090869 7 6 -0.000124138 -0.000052662 -0.000089409 8 1 0.000014449 0.000019020 -0.000005093 9 1 0.000009469 -0.000008080 0.000024307 10 8 -0.000010808 0.000038216 0.000011379 11 6 -0.000020392 -0.000025790 -0.000010805 12 1 0.000002690 -0.000004473 0.000001579 13 1 0.000010164 0.000002253 0.000000886 14 1 -0.000000864 0.000003381 0.000001457 15 1 -0.000005874 0.000022178 -0.000005744 16 35 -0.000032468 -0.000042891 -0.000004591 17 1 -0.000009926 -0.000022294 -0.000030128 18 6 -0.000066399 -0.000081963 -0.000110356 19 8 0.000045446 -0.000003502 0.000009152 20 8 0.000012047 -0.000000577 0.000070162 21 1 0.000009396 0.000003655 -0.000015230 22 1 0.000037525 0.000018284 -0.000008920 23 1 0.000064229 -0.000036614 -0.000011186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246325 RMS 0.000058277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099986 RMS 0.000027393 Search for a local minimum. Step number 18 out of a maximum of 123 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 13 14 15 16 17 18 DE= -4.28D-06 DEPred=-1.98D-06 R= 2.16D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 2.5186D+00 9.1098D-02 Trust test= 2.16D+00 RLast= 3.04D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00158 0.00533 0.00549 0.01383 0.02078 Eigenvalues --- 0.02161 0.02190 0.02202 0.02217 0.02234 Eigenvalues --- 0.02268 0.02276 0.02393 0.03563 0.03967 Eigenvalues --- 0.05109 0.05262 0.05691 0.09761 0.10203 Eigenvalues --- 0.10779 0.12146 0.13117 0.13789 0.15785 Eigenvalues --- 0.15992 0.16002 0.16022 0.16030 0.16160 Eigenvalues --- 0.16286 0.19177 0.22463 0.22921 0.23580 Eigenvalues --- 0.24425 0.25021 0.25289 0.25966 0.26994 Eigenvalues --- 0.30519 0.31866 0.34353 0.34363 0.34374 Eigenvalues --- 0.34729 0.34776 0.35096 0.35501 0.35728 Eigenvalues --- 0.36183 0.39961 0.42073 0.42245 0.43979 Eigenvalues --- 0.45136 0.45619 0.47005 0.49918 0.53272 Eigenvalues --- 0.53786 0.55913 1.04603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.22440779D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74014 -0.75162 -0.15803 0.26464 0.09311 RFO-DIIS coefs: -0.20588 0.01876 -0.00823 0.00712 Iteration 1 RMS(Cart)= 0.00390350 RMS(Int)= 0.00002893 Iteration 2 RMS(Cart)= 0.00000857 RMS(Int)= 0.00002849 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81215 0.00006 -0.00008 0.00017 0.00009 2.81224 R2 2.90279 0.00008 0.00042 -0.00003 0.00038 2.90318 R3 2.05757 -0.00003 -0.00012 -0.00004 -0.00016 2.05741 R4 2.07492 0.00001 -0.00010 0.00008 -0.00002 2.07490 R5 2.78694 -0.00002 -0.00084 0.00043 -0.00040 2.78654 R6 2.60110 0.00001 0.00023 -0.00014 0.00007 2.60117 R7 5.42562 -0.00000 -0.00019 -0.00016 -0.00046 5.42516 R8 2.76371 0.00003 -0.00032 0.00030 -0.00002 2.76369 R9 3.79386 -0.00006 0.00133 -0.00090 0.00056 3.79441 R10 2.09432 0.00002 0.00033 -0.00020 0.00013 2.09444 R11 2.59436 -0.00002 0.00017 -0.00018 0.00001 2.59437 R12 2.04211 -0.00001 -0.00003 -0.00002 -0.00005 2.04206 R13 2.68059 0.00010 -0.00007 0.00032 0.00026 2.68085 R14 2.52142 0.00001 -0.00012 0.00009 -0.00003 2.52139 R15 2.63495 -0.00002 -0.00024 0.00016 -0.00008 2.63487 R16 2.05099 0.00000 -0.00003 0.00004 0.00001 2.05100 R17 2.04662 -0.00001 0.00006 -0.00008 -0.00002 2.04660 R18 2.72020 -0.00001 -0.00025 0.00014 -0.00011 2.72009 R19 2.05106 0.00000 0.00000 -0.00000 0.00000 2.05106 R20 2.06359 0.00000 0.00003 -0.00001 0.00002 2.06361 R21 2.06327 0.00000 0.00000 0.00001 0.00001 2.06328 R22 2.27529 0.00004 0.00006 0.00000 0.00006 2.27535 R23 2.51509 -0.00006 -0.00013 -0.00004 -0.00017 2.51492 R24 1.83900 0.00001 0.00002 -0.00000 0.00002 1.83902 A1 1.98679 0.00002 -0.00054 -0.00023 -0.00077 1.98602 A2 1.94217 0.00001 -0.00002 0.00046 0.00044 1.94261 A3 1.91980 0.00001 0.00017 0.00015 0.00031 1.92011 A4 1.90594 -0.00002 0.00041 -0.00009 0.00032 1.90627 A5 1.83259 -0.00003 -0.00075 -0.00012 -0.00088 1.83171 A6 1.87005 0.00001 0.00079 -0.00021 0.00059 1.87064 A7 2.09642 0.00000 0.00010 -0.00022 -0.00018 2.09624 A8 2.12484 -0.00010 0.00010 -0.00041 -0.00032 2.12452 A9 1.64702 0.00002 0.00067 -0.00018 0.00054 1.64756 A10 2.05990 0.00010 -0.00024 0.00062 0.00046 2.06036 A11 2.33941 0.00007 -0.00100 0.00068 -0.00035 2.33906 A12 2.07782 -0.00005 0.00047 -0.00050 -0.00009 2.07773 A13 1.84662 -0.00001 -0.00022 0.00024 -0.00002 1.84661 A14 1.87521 0.00001 -0.00098 0.00060 -0.00032 1.87488 A15 1.95120 0.00003 0.00086 -0.00033 0.00049 1.95169 A16 1.76594 -0.00001 0.00049 -0.00013 0.00038 1.76632 A17 2.10585 -0.00000 -0.00021 0.00010 -0.00010 2.10575 A18 2.04420 0.00000 -0.00005 0.00007 0.00001 2.04421 A19 2.13312 0.00000 0.00026 -0.00017 0.00009 2.13321 A20 2.05982 0.00002 -0.00007 0.00014 0.00009 2.05990 A21 2.21708 0.00001 -0.00011 0.00011 -0.00000 2.21708 A22 2.00626 -0.00003 0.00018 -0.00025 -0.00009 2.00618 A23 2.15461 -0.00000 -0.00004 0.00006 0.00001 2.15462 A24 2.04073 -0.00003 0.00035 -0.00049 -0.00013 2.04060 A25 2.08781 0.00003 -0.00030 0.00043 0.00012 2.08793 A26 2.10793 -0.00006 0.00009 -0.00041 -0.00036 2.10757 A27 2.09966 0.00002 -0.00013 0.00017 0.00007 2.09972 A28 2.07560 0.00004 0.00003 0.00024 0.00029 2.07589 A29 2.07436 -0.00001 0.00014 -0.00014 -0.00000 2.07435 A30 1.83872 0.00000 0.00008 -0.00001 0.00008 1.83879 A31 1.92726 0.00001 -0.00003 0.00017 0.00014 1.92739 A32 1.92757 -0.00001 0.00011 -0.00015 -0.00004 1.92753 A33 1.91728 -0.00000 -0.00005 0.00001 -0.00003 1.91725 A34 1.91809 -0.00000 -0.00000 -0.00004 -0.00004 1.91805 A35 1.93279 -0.00001 -0.00011 0.00001 -0.00009 1.93270 A36 2.18458 -0.00001 -0.00000 -0.00033 -0.00033 2.18425 A37 1.92035 0.00001 0.00021 -0.00008 0.00013 1.92048 A38 2.17800 -0.00000 -0.00023 0.00040 0.00017 2.17818 A39 1.90197 0.00001 -0.00004 0.00006 0.00001 1.90198 D1 0.91951 0.00002 0.00452 0.00027 0.00480 0.92431 D2 -2.15237 0.00003 0.00527 0.00036 0.00561 -2.14676 D3 1.51076 0.00001 0.00591 -0.00005 0.00586 1.51662 D4 3.08219 0.00002 0.00464 0.00034 0.00499 3.08718 D5 0.01031 0.00002 0.00539 0.00042 0.00580 0.01611 D6 -2.60974 0.00000 0.00603 0.00002 0.00605 -2.60369 D7 -1.13137 0.00004 0.00572 0.00046 0.00619 -1.12518 D8 2.07994 0.00004 0.00647 0.00055 0.00700 2.08693 D9 -0.54012 0.00002 0.00711 0.00014 0.00725 -0.53287 D10 -0.39775 -0.00002 -0.00588 -0.00019 -0.00607 -0.40383 D11 2.76718 -0.00000 -0.00514 0.00007 -0.00508 2.76210 D12 -2.57990 -0.00003 -0.00578 -0.00055 -0.00633 -2.58623 D13 0.58504 -0.00001 -0.00504 -0.00030 -0.00534 0.57970 D14 1.70289 -0.00001 -0.00652 -0.00021 -0.00672 1.69618 D15 -1.41536 0.00001 -0.00577 0.00004 -0.00572 -1.42108 D16 -3.09796 0.00001 0.00074 0.00027 0.00101 -3.09695 D17 -0.88536 0.00001 0.00194 -0.00035 0.00160 -0.88376 D18 -0.02352 -0.00000 0.00004 0.00015 0.00020 -0.02332 D19 2.18907 -0.00000 0.00124 -0.00048 0.00079 2.18986 D20 3.10295 -0.00000 -0.00073 -0.00033 -0.00106 3.10189 D21 -0.03940 -0.00000 -0.00103 -0.00017 -0.00122 -0.04062 D22 0.02967 0.00001 -0.00000 -0.00021 -0.00025 0.02942 D23 -3.11268 0.00000 -0.00031 -0.00006 -0.00040 -3.11308 D24 -0.80157 -0.00003 -0.00095 -0.00028 -0.00112 -0.80269 D25 2.33927 -0.00003 -0.00125 -0.00013 -0.00127 2.33799 D26 0.01513 -0.00001 0.00057 -0.00036 0.00021 0.01533 D27 -3.13184 -0.00000 0.00060 0.00003 0.00062 -3.13121 D28 2.21343 0.00002 -0.00068 0.00002 -0.00065 2.21278 D29 -0.93353 0.00002 -0.00065 0.00041 -0.00024 -0.93377 D30 -2.14721 0.00002 -0.00017 0.00003 -0.00015 -2.14736 D31 0.98901 0.00002 -0.00014 0.00042 0.00027 0.98928 D32 -0.01206 0.00001 -0.00114 0.00060 -0.00056 -0.01262 D33 3.13735 0.00000 -0.00026 0.00016 -0.00010 3.13725 D34 3.13519 0.00000 -0.00117 0.00018 -0.00100 3.13419 D35 0.00141 -0.00000 -0.00029 -0.00025 -0.00054 0.00087 D36 0.01846 0.00000 0.00122 -0.00068 0.00054 0.01900 D37 -3.13227 -0.00001 0.00166 -0.00116 0.00053 -3.13175 D38 -3.13002 0.00000 0.00044 -0.00029 0.00014 -3.12988 D39 0.00244 -0.00000 0.00088 -0.00078 0.00012 0.00256 D40 0.00405 -0.00001 -0.00149 0.00030 -0.00119 0.00286 D41 -3.12993 -0.00001 -0.00063 -0.00012 -0.00074 -3.13067 D42 -0.02818 -0.00000 -0.00064 0.00049 -0.00012 -0.02830 D43 3.11416 -0.00000 -0.00035 0.00034 0.00004 3.11419 D44 3.12278 0.00000 -0.00111 0.00100 -0.00010 3.12268 D45 -0.01806 0.00000 -0.00081 0.00085 0.00006 -0.01801 D46 3.13775 0.00001 0.00178 -0.00011 0.00167 3.13942 D47 -1.07626 0.00001 0.00176 -0.00001 0.00175 -1.07451 D48 1.06745 0.00001 0.00168 0.00002 0.00170 1.06915 D49 3.09550 -0.00002 -0.00106 -0.00049 -0.00155 3.09395 D50 -0.02286 -0.00000 -0.00033 -0.00023 -0.00055 -0.02341 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.014085 0.001800 NO RMS Displacement 0.003903 0.001200 NO Predicted change in Energy=-2.541877D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183533 -0.009310 0.009476 2 6 0 -0.169075 0.040924 1.496731 3 6 0 1.106654 -0.068447 2.228117 4 6 0 1.088578 -0.073056 3.690479 5 6 0 -0.098346 0.004817 4.376007 6 6 0 -1.297076 0.105068 3.623979 7 6 0 -1.332081 0.106351 2.230105 8 1 0 -2.291187 0.160627 1.730016 9 1 0 -2.224088 0.175072 4.184079 10 8 0 -0.262935 0.006072 5.700079 11 6 0 0.899633 -0.078354 6.544592 12 1 0 0.518797 -0.057998 7.560755 13 1 0 1.432600 -1.014792 6.367026 14 1 0 1.555971 0.777857 6.376540 15 1 0 2.041635 -0.144572 4.194754 16 35 0 2.362473 1.386513 1.646959 17 1 0 1.612869 -0.965756 1.819487 18 6 0 0.534670 -1.234600 -0.576229 19 8 0 1.386463 -1.873283 -0.013819 20 8 0 0.099198 -1.471115 -1.811362 21 1 0 0.594128 -2.222092 -2.183016 22 1 0 -1.200359 0.029169 -0.377726 23 1 0 0.352784 0.856400 -0.401004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488173 0.000000 3 C 2.567186 1.474575 0.000000 4 C 3.895139 2.531247 1.462481 0.000000 5 C 4.367385 2.880371 2.463904 1.372881 0.000000 6 C 3.783872 2.408668 2.785042 2.393219 1.418644 7 C 2.502745 1.376481 2.444992 2.832749 2.477359 8 H 2.726048 2.138249 3.441787 3.914183 3.440072 9 H 4.650287 3.385692 3.870262 3.358417 2.141169 10 O 5.691177 4.204540 3.733074 2.423085 1.334262 11 C 6.624632 5.161130 4.321448 2.860365 2.388648 12 H 7.584026 6.103715 5.364953 3.912022 3.244600 13 H 6.636364 5.234470 4.258214 2.858168 2.710637 14 H 6.647180 5.227943 4.257644 2.856122 2.708595 15 H 4.741964 3.492990 2.178910 1.080613 2.152832 16 Br 3.333439 2.870873 2.007918 2.815870 3.925865 17 H 2.723598 2.071932 1.108331 2.138319 3.225843 18 C 1.536295 2.533651 3.090540 4.456546 5.144075 19 O 2.437175 2.892343 2.891712 4.129330 5.000248 20 O 2.352076 3.647152 4.393158 5.762265 6.364035 21 H 3.210636 4.386829 4.935480 6.273817 6.961281 22 H 1.088734 2.139457 3.481703 4.669044 4.879857 23 H 1.097991 2.130431 2.887202 4.259755 4.873248 6 7 8 9 10 6 C 0.000000 7 C 1.394313 0.000000 8 H 2.139728 1.083014 0.000000 9 H 1.085340 2.149049 2.455022 0.000000 10 O 2.321517 3.632333 4.460839 2.484540 0.000000 11 C 3.659119 4.861014 5.780880 3.923504 1.439407 12 H 4.338455 5.645227 6.476212 4.356568 2.019239 13 H 4.028589 5.100445 6.062183 4.421810 2.088497 14 H 4.021084 5.097517 6.063974 4.411245 2.088461 15 H 3.396336 3.912130 4.994139 4.277695 2.756762 16 Br 4.352357 3.953302 4.813132 5.379694 5.022565 17 H 3.587567 3.160815 4.064283 4.649196 4.418380 18 C 4.774071 3.627454 3.905240 5.679653 6.447285 19 O 4.934453 4.042849 4.550039 5.903743 6.237075 20 O 5.828968 4.568415 4.573607 6.637236 7.663874 21 H 6.535558 5.348605 5.414260 7.364010 8.236653 22 H 4.003593 2.612297 2.376923 4.677539 6.149716 23 H 4.414411 3.213110 3.466400 5.303533 6.190749 11 12 13 14 15 11 C 0.000000 12 H 1.085375 0.000000 13 H 1.092016 1.781987 0.000000 14 H 1.091842 1.782344 1.796915 0.000000 15 H 2.613482 3.695469 2.418051 2.418043 0.000000 16 Br 5.317193 6.360718 5.376799 4.836305 2.989719 17 H 4.860330 5.914658 4.551376 4.879566 2.549526 18 C 7.223309 8.221628 7.004527 7.309859 5.120683 19 O 6.817002 7.837236 6.438503 6.920546 4.596714 20 O 8.508963 9.487336 8.298930 8.615208 6.450288 21 H 8.992224 9.981486 8.675473 9.120902 6.862020 22 H 7.234640 8.122966 7.315327 7.333349 5.607877 23 H 7.029517 8.015815 7.104477 6.883962 4.997515 16 17 18 19 20 16 Br 0.000000 17 H 2.474842 0.000000 18 C 3.892771 2.640880 0.000000 19 O 3.786429 2.058123 1.204065 0.000000 20 O 5.024782 3.966063 1.330838 2.247210 0.000000 21 H 5.551377 4.316971 1.886913 2.335569 0.973165 22 H 4.316886 3.705654 2.155654 3.231625 2.448472 23 H 2.917879 3.136661 2.106198 2.944414 2.733266 21 22 23 21 H 0.000000 22 H 3.398152 0.000000 23 H 3.565239 1.759860 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 -2.020370 -0.859610 0.755502 2 6 0 -0.546289 -0.844476 0.551748 3 6 0 0.069533 0.173353 -0.319549 4 6 0 1.513408 0.132449 -0.548469 5 6 0 2.285158 -0.848606 0.023138 6 6 0 1.642199 -1.805299 0.850118 7 6 0 0.269189 -1.812431 1.092820 8 1 0 -0.148715 -2.593067 1.716424 9 1 0 2.270646 -2.567104 1.300307 10 8 0 3.603753 -1.009053 -0.102634 11 6 0 4.342836 -0.076338 -0.912383 12 1 0 5.375596 -0.406117 -0.860505 13 1 0 3.994367 -0.109923 -1.946762 14 1 0 4.254519 0.933731 -0.507314 15 1 0 1.933376 0.898839 -1.184078 16 35 0 -0.382203 2.014109 0.343236 17 1 0 -0.499428 0.141120 -1.270149 18 6 0 -2.826555 -0.880224 -0.552108 19 8 0 -2.424149 -0.498004 -1.620635 20 8 0 -4.049009 -1.355500 -0.326615 21 1 0 -4.559498 -1.321304 -1.154433 22 1 0 -2.325068 -1.699466 1.377710 23 1 0 -2.338091 0.057029 1.269712 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8099848 0.3887892 0.3007531 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 1102.7786973553 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-1704971/262041/Gau-394145.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001122 0.000022 0.000522 Ang= 0.14 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) = -3148.68113009 A.U. after 10 cycles NFock= 10 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 -0.000020895 0.000055125 0.000005703 2 6 -0.000065434 0.000009488 0.000057724 3 6 0.000173897 0.000101094 -0.000073726 4 6 -0.000055986 -0.000032219 0.000063004 5 6 0.000085747 0.000000007 -0.000025222 6 6 -0.000038638 -0.000009677 -0.000023539 7 6 -0.000032540 -0.000022609 -0.000048476 8 1 0.000011337 0.000011784 0.000003225 9 1 0.000007785 -0.000008600 0.000019968 10 8 -0.000032279 0.000011305 0.000005788 11 6 0.000020024 -0.000007828 0.000009082 12 1 -0.000002739 -0.000001728 -0.000000725 13 1 -0.000004302 0.000000844 -0.000003072 14 1 -0.000001173 0.000001049 0.000001067 15 1 0.000000769 0.000004215 0.000009566 16 35 -0.000059230 -0.000092093 0.000003393 17 1 -0.000012668 0.000015752 0.000020947 18 6 0.000009901 -0.000035268 -0.000042216 19 8 -0.000013688 0.000031980 0.000001437 20 8 0.000001358 -0.000023949 0.000022966 21 1 -0.000002037 -0.000005607 -0.000011803 22 1 0.000009498 0.000009470 -0.000001349 23 1 0.000021292 -0.000012536 0.000006257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173897 RMS 0.000038317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088296 RMS 0.000019710 Search for a local minimum. Step number 19 out of a maximum of 123 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 13 14 15 16 17 18 19 DE= -1.65D-06 DEPred=-2.54D-07 R= 6.51D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 2.5186D+00 7.1273D-02 Trust test= 6.51D+00 RLast= 2.38D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00133 0.00307 0.00583 0.01389 0.02085 Eigenvalues --- 0.02121 0.02194 0.02208 0.02213 0.02241 Eigenvalues --- 0.02242 0.02291 0.02400 0.03556 0.04017 Eigenvalues --- 0.04942 0.05285 0.05651 0.09575 0.10200 Eigenvalues --- 0.10778 0.11469 0.13055 0.13978 0.15617 Eigenvalues --- 0.15987 0.16008 0.16014 0.16035 0.16195 Eigenvalues --- 0.16321 0.18761 0.22225 0.22900 0.23318 Eigenvalues --- 0.24090 0.25079 0.25270 0.25543 0.27071 Eigenvalues --- 0.29982 0.31907 0.34308 0.34355 0.34371 Eigenvalues --- 0.34759 0.35086 0.35161 0.35499 0.35727 Eigenvalues --- 0.36193 0.41663 0.41998 0.42182 0.43671 Eigenvalues --- 0.44790 0.45604 0.46939 0.49330 0.53233 Eigenvalues --- 0.53476 0.55981 1.04764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.14300408D-06. 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: 1.81489 -0.46039 -0.42795 -0.06788 0.41665 RFO-DIIS coefs: -0.36812 0.08107 0.01173 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00296027 RMS(Int)= 0.00008203 Iteration 2 RMS(Cart)= 0.00000598 RMS(Int)= 0.00008194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81224 0.00002 -0.00010 0.00014 0.00004 2.81228 R2 2.90318 0.00004 0.00065 -0.00026 0.00039 2.90357 R3 2.05741 -0.00001 -0.00012 0.00000 -0.00012 2.05729 R4 2.07490 -0.00000 -0.00001 -0.00002 -0.00002 2.07488 R5 2.78654 0.00008 -0.00058 0.00039 -0.00016 2.78639 R6 2.60117 -0.00001 0.00016 -0.00009 0.00001 2.60118 R7 5.42516 -0.00002 0.00132 -0.00016 0.00087 5.42603 R8 2.76369 0.00005 -0.00016 0.00024 0.00008 2.76377 R9 3.79441 -0.00009 -0.00055 -0.00023 -0.00045 3.79397 R10 2.09444 -0.00003 0.00044 -0.00016 0.00029 2.09473 R11 2.59437 -0.00004 0.00006 -0.00015 -0.00003 2.59434 R12 2.04206 0.00000 -0.00005 0.00003 -0.00002 2.04204 R13 2.68085 0.00003 0.00031 -0.00014 0.00023 2.68108 R14 2.52139 0.00001 -0.00005 0.00008 0.00003 2.52142 R15 2.63487 0.00001 -0.00014 0.00011 -0.00003 2.63484 R16 2.05100 0.00000 0.00001 0.00000 0.00001 2.05101 R17 2.04660 -0.00001 -0.00002 -0.00003 -0.00004 2.04656 R18 2.72009 0.00001 -0.00016 0.00013 -0.00003 2.72005 R19 2.05106 0.00000 -0.00000 0.00001 0.00000 2.05106 R20 2.06361 -0.00000 0.00003 -0.00002 0.00000 2.06362 R21 2.06328 0.00000 0.00001 0.00000 0.00001 2.06330 R22 2.27535 -0.00003 0.00009 -0.00007 0.00002 2.27537 R23 2.51492 -0.00001 -0.00029 0.00016 -0.00014 2.51478 R24 1.83902 0.00001 0.00001 0.00002 0.00003 1.83905 A1 1.98602 -0.00003 -0.00041 -0.00028 -0.00069 1.98533 A2 1.94261 0.00000 0.00039 -0.00009 0.00030 1.94291 A3 1.92011 0.00001 0.00017 0.00011 0.00027 1.92038 A4 1.90627 0.00001 0.00020 0.00001 0.00020 1.90647 A5 1.83171 0.00000 -0.00081 0.00022 -0.00059 1.83112 A6 1.87064 0.00000 0.00045 0.00007 0.00053 1.87117 A7 2.09624 -0.00001 -0.00004 -0.00010 -0.00028 2.09596 A8 2.12452 -0.00002 -0.00051 0.00030 -0.00029 2.12422 A9 1.64756 -0.00001 -0.00036 -0.00020 -0.00050 1.64706 A10 2.06036 0.00003 0.00049 -0.00021 0.00050 2.06086 A11 2.33906 0.00004 0.00190 0.00008 0.00185 2.34091 A12 2.07773 -0.00004 0.00002 -0.00009 -0.00024 2.07748 A13 1.84661 0.00002 -0.00109 0.00025 -0.00090 1.84570 A14 1.87488 0.00005 0.00019 0.00043 0.00075 1.87563 A15 1.95169 -0.00000 0.00016 -0.00039 -0.00031 1.95138 A16 1.76632 -0.00002 0.00004 -0.00007 -0.00000 1.76632 A17 2.10575 0.00000 -0.00018 0.00013 -0.00005 2.10570 A18 2.04421 0.00001 0.00006 0.00003 0.00009 2.04430 A19 2.13321 -0.00001 0.00012 -0.00016 -0.00004 2.13318 A20 2.05990 0.00002 0.00012 -0.00002 0.00015 2.06005 A21 2.21708 0.00001 0.00001 0.00004 0.00002 2.21710 A22 2.00618 -0.00003 -0.00013 -0.00001 -0.00017 2.00600 A23 2.15462 0.00000 0.00001 -0.00002 -0.00002 2.15459 A24 2.04060 -0.00002 -0.00020 -0.00002 -0.00022 2.04038 A25 2.08793 0.00002 0.00020 0.00004 0.00024 2.08818 A26 2.10757 -0.00002 -0.00042 0.00022 -0.00034 2.10723 A27 2.09972 0.00001 0.00006 -0.00004 0.00009 2.09981 A28 2.07589 0.00001 0.00036 -0.00018 0.00025 2.07614 A29 2.07435 -0.00001 -0.00013 0.00013 0.00001 2.07436 A30 1.83879 -0.00000 0.00004 0.00001 0.00005 1.83884 A31 1.92739 -0.00000 0.00008 -0.00005 0.00002 1.92742 A32 1.92753 -0.00000 0.00001 -0.00001 -0.00000 1.92753 A33 1.91725 0.00000 0.00001 -0.00002 -0.00001 1.91725 A34 1.91805 0.00000 -0.00002 -0.00000 -0.00002 1.91803 A35 1.93270 0.00000 -0.00010 0.00007 -0.00004 1.93266 A36 2.18425 -0.00005 0.00002 -0.00043 -0.00041 2.18385 A37 1.92048 0.00004 0.00008 0.00023 0.00030 1.92078 A38 2.17818 0.00000 -0.00010 0.00021 0.00010 2.17827 A39 1.90198 0.00002 0.00009 0.00006 0.00015 1.90213 D1 0.92431 0.00001 0.00282 0.00018 0.00303 0.92734 D2 -2.14676 0.00002 0.00394 0.00033 0.00421 -2.14255 D3 1.51662 -0.00001 0.00199 0.00009 0.00211 1.51873 D4 3.08718 0.00001 0.00308 -0.00010 0.00301 3.09019 D5 0.01611 0.00001 0.00420 0.00005 0.00419 0.02030 D6 -2.60369 -0.00002 0.00226 -0.00019 0.00209 -2.60160 D7 -1.12518 0.00002 0.00400 -0.00000 0.00403 -1.12115 D8 2.08693 0.00002 0.00512 0.00015 0.00521 2.09215 D9 -0.53287 -0.00001 0.00318 -0.00009 0.00311 -0.52975 D10 -0.40383 -0.00001 -0.00603 -0.00012 -0.00615 -0.40998 D11 2.76210 -0.00002 -0.00531 -0.00039 -0.00571 2.75640 D12 -2.58623 -0.00000 -0.00641 0.00021 -0.00620 -2.59243 D13 0.57970 -0.00001 -0.00568 -0.00007 -0.00575 0.57394 D14 1.69618 -0.00001 -0.00662 0.00001 -0.00661 1.68957 D15 -1.42108 -0.00002 -0.00590 -0.00027 -0.00616 -1.42724 D16 -3.09695 0.00001 0.00012 0.00020 0.00032 -3.09663 D17 -0.88376 -0.00001 -0.00092 -0.00019 -0.00111 -0.88488 D18 -0.02332 0.00001 -0.00100 0.00007 -0.00085 -0.02417 D19 2.18986 -0.00001 -0.00204 -0.00032 -0.00228 2.18758 D20 3.10189 -0.00001 -0.00059 -0.00021 -0.00085 3.10104 D21 -0.04062 -0.00001 -0.00096 -0.00003 -0.00106 -0.04167 D22 0.02942 -0.00001 0.00052 -0.00007 0.00034 0.02976 D23 -3.11308 -0.00000 0.00016 0.00011 0.00013 -3.11295 D24 -0.80269 -0.00000 0.00043 0.00010 0.00090 -0.80179 D25 2.33799 0.00000 0.00006 0.00028 0.00070 2.33869 D26 0.01533 -0.00001 0.00108 -0.00015 0.00094 0.01627 D27 -3.13121 -0.00000 0.00120 -0.00022 0.00097 -3.13024 D28 2.21278 0.00001 0.00248 -0.00002 0.00248 2.21525 D29 -0.93377 0.00001 0.00260 -0.00008 0.00251 -0.93126 D30 -2.14736 0.00001 0.00279 -0.00006 0.00273 -2.14463 D31 0.98928 0.00001 0.00290 -0.00012 0.00276 0.99204 D32 -0.01262 0.00000 -0.00066 0.00022 -0.00049 -0.01311 D33 3.13725 0.00000 -0.00039 0.00023 -0.00016 3.13709 D34 3.13419 0.00000 -0.00078 0.00029 -0.00052 3.13367 D35 0.00087 -0.00000 -0.00050 0.00030 -0.00020 0.00067 D36 0.01900 -0.00000 0.00017 -0.00023 -0.00005 0.01894 D37 -3.13175 -0.00000 0.00043 -0.00043 0.00005 -3.13169 D38 -3.12988 -0.00000 -0.00007 -0.00024 -0.00034 -3.13022 D39 0.00256 -0.00000 0.00018 -0.00044 -0.00023 0.00233 D40 0.00286 -0.00000 -0.00118 0.00040 -0.00079 0.00207 D41 -3.13067 -0.00000 -0.00091 0.00041 -0.00048 -3.13115 D42 -0.02830 0.00001 -0.00010 0.00015 0.00014 -0.02816 D43 3.11419 0.00000 0.00026 -0.00003 0.00034 3.11453 D44 3.12268 0.00001 -0.00036 0.00035 0.00003 3.12271 D45 -0.01801 0.00000 0.00000 0.00017 0.00023 -0.01778 D46 3.13942 0.00000 0.00164 -0.00019 0.00145 3.14088 D47 -1.07451 0.00000 0.00172 -0.00023 0.00149 -1.07302 D48 1.06915 0.00000 0.00165 -0.00019 0.00146 1.07061 D49 3.09395 0.00000 -0.00133 0.00042 -0.00091 3.09304 D50 -0.02341 -0.00000 -0.00062 0.00016 -0.00046 -0.02387 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.011558 0.001800 NO RMS Displacement 0.002961 0.001200 NO Predicted change in Energy=-5.475733D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182007 -0.007260 0.009266 2 6 0 -0.168073 0.042757 1.496554 3 6 0 1.107613 -0.065920 2.227951 4 6 0 1.089066 -0.071182 3.690346 5 6 0 -0.098238 0.004338 4.375448 6 6 0 -1.297023 0.103444 3.623127 7 6 0 -1.331631 0.105925 2.229261 8 1 0 -2.290511 0.159496 1.728713 9 1 0 -2.224163 0.171625 4.183251 10 8 0 -0.263378 0.004580 5.699467 11 6 0 0.898892 -0.079390 6.544406 12 1 0 0.517555 -0.061555 7.560430 13 1 0 1.433599 -1.014562 6.365391 14 1 0 1.553840 0.778264 6.378255 15 1 0 2.042029 -0.141221 4.194984 16 35 0 2.364267 1.387871 1.646489 17 1 0 1.613197 -0.963778 1.819333 18 6 0 0.533863 -1.234678 -0.575383 19 8 0 1.387935 -1.871206 -0.013969 20 8 0 0.093966 -1.475272 -1.808079 21 1 0 0.588012 -2.227002 -2.179432 22 1 0 -1.198397 0.033643 -0.378651 23 1 0 0.357360 0.856578 -0.401131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488193 0.000000 3 C 2.566928 1.474492 0.000000 4 C 3.894876 2.531028 1.462522 0.000000 5 C 4.367000 2.879997 2.463890 1.372865 0.000000 6 C 3.783583 2.408428 2.785224 2.393415 1.418765 7 C 2.502563 1.376487 2.445290 2.833004 2.477437 8 H 2.725820 2.138287 3.441991 3.914430 3.440253 9 H 4.650220 3.385625 3.870447 3.358482 2.141140 10 O 5.690794 4.204167 3.733096 2.423099 1.334278 11 C 6.624318 5.160828 4.321519 2.860400 2.388652 12 H 7.583694 6.103406 5.365028 3.912067 3.244635 13 H 6.635145 5.233436 4.257299 2.857365 2.710084 14 H 6.647874 5.228476 4.258731 2.856996 2.709162 15 H 4.741783 3.492839 2.178996 1.080603 2.152789 16 Br 3.333226 2.871334 2.007682 2.816438 3.927507 17 H 2.722871 2.071285 1.108482 2.138255 3.224901 18 C 1.536502 2.533274 3.090933 4.456279 5.142513 19 O 2.437120 2.892420 2.892031 4.129329 4.999336 20 O 2.352438 3.646049 4.393551 5.761456 6.360990 21 H 3.211010 4.385925 4.936120 6.273190 6.958180 22 H 1.088669 2.139636 3.481661 4.669069 4.879822 23 H 1.097980 2.130632 2.885473 4.258676 4.873355 6 7 8 9 10 6 C 0.000000 7 C 1.394298 0.000000 8 H 2.139851 1.082991 0.000000 9 H 1.085346 2.149187 2.455464 0.000000 10 O 2.321505 3.632322 4.460959 2.484250 0.000000 11 C 3.659145 4.861075 5.781025 3.923205 1.439390 12 H 4.338465 5.645255 6.476343 4.356229 2.019261 13 H 4.028181 5.099957 6.061863 4.421312 2.088501 14 H 4.021633 5.098248 6.064664 4.411276 2.088449 15 H 3.396491 3.912382 4.994379 4.277664 2.756742 16 Br 4.354526 3.955081 4.814834 5.382203 5.024404 17 H 3.586366 3.159798 4.063114 4.647858 4.417544 18 C 4.771813 3.625371 3.902521 5.677059 6.445549 19 O 4.933225 4.041926 4.548809 5.902293 6.236085 20 O 5.824534 4.564277 4.568052 6.631895 7.660346 21 H 6.531005 5.344544 5.408776 7.358360 8.232974 22 H 4.003601 2.612313 2.376875 4.677839 6.149684 23 H 4.415750 3.214830 3.468916 5.305655 6.191002 11 12 13 14 15 11 C 0.000000 12 H 1.085377 0.000000 13 H 1.092018 1.781987 0.000000 14 H 1.091849 1.782336 1.796900 0.000000 15 H 2.613497 3.695484 2.417350 2.418771 0.000000 16 Br 5.318813 6.362852 5.376417 4.839217 2.989446 17 H 4.859906 5.913936 4.549888 4.880779 2.550336 18 C 7.222142 8.219972 7.002308 7.310634 5.121193 19 O 6.816307 7.836065 6.436781 6.921542 4.597387 20 O 8.506491 9.484039 8.295329 8.615435 6.450691 21 H 8.989673 9.977928 8.671737 9.121318 6.862785 22 H 7.234646 8.122965 7.314932 7.333828 5.607947 23 H 7.029209 8.015927 7.102484 6.884604 4.995797 16 17 18 19 20 16 Br 0.000000 17 H 2.474719 0.000000 18 C 3.894208 2.640646 0.000000 19 O 3.785753 2.057951 1.204074 0.000000 20 O 5.028508 3.965830 1.330764 2.247210 0.000000 21 H 5.555183 4.317043 1.886958 2.335744 0.973181 22 H 4.315981 3.705542 2.155937 3.232732 2.447508 23 H 2.915938 3.133893 2.105913 2.941562 2.736130 21 22 23 21 H 0.000000 22 H 3.397732 0.000000 23 H 3.567075 1.760143 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 -2.020507 -0.857144 0.756572 2 6 0 -0.546358 -0.842803 0.553103 3 6 0 0.069779 0.174786 -0.318112 4 6 0 1.513654 0.132894 -0.547110 5 6 0 2.284515 -0.849427 0.023485 6 6 0 1.640916 -1.806218 0.850059 7 6 0 0.268024 -1.812138 1.093368 8 1 0 -0.150597 -2.592541 1.716744 9 1 0 2.269012 -2.568867 1.299326 10 8 0 3.602957 -1.011047 -0.102560 11 6 0 4.342732 -0.078893 -0.912291 12 1 0 5.374993 -0.410463 -0.861903 13 1 0 3.993037 -0.110902 -1.946309 14 1 0 4.256615 0.930967 -0.506210 15 1 0 1.934347 0.899561 -1.181887 16 35 0 -0.382443 2.016075 0.342142 17 1 0 -0.499073 0.141202 -1.268907 18 6 0 -2.825608 -0.881600 -0.551882 19 8 0 -2.423855 -0.496962 -1.619797 20 8 0 -4.046003 -1.362594 -0.327795 21 1 0 -4.556121 -1.330006 -1.155925 22 1 0 -2.325741 -1.694952 1.381161 23 1 0 -2.338637 0.061439 1.267020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8088008 0.3890109 0.3006962 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 1102.7246226971 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-1704971/262041/Gau-394145.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000271 0.000061 -0.000010 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.68113081 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 0.000047298 0.000007757 -0.000026099 2 6 -0.000106404 -0.000008303 -0.000119907 3 6 0.000139693 0.000091959 -0.000008324 4 6 -0.000037251 -0.000021788 0.000040761 5 6 0.000016302 0.000027653 -0.000050222 6 6 0.000001960 -0.000006930 0.000016834 7 6 0.000039882 0.000002236 0.000055845 8 1 0.000001347 0.000002024 0.000003053 9 1 0.000001853 -0.000008550 0.000002368 10 8 -0.000027909 -0.000009855 -0.000003542 11 6 0.000036045 -0.000000792 0.000012042 12 1 -0.000006448 0.000000141 -0.000003277 13 1 -0.000007766 -0.000000712 0.000000697 14 1 -0.000002729 -0.000002007 -0.000003280 15 1 0.000006217 -0.000008206 0.000011280 16 35 -0.000073460 -0.000100872 0.000023780 17 1 0.000004403 0.000028708 0.000016957 18 6 0.000031169 -0.000005818 0.000009324 19 8 -0.000037278 0.000019632 0.000007765 20 8 -0.000010079 -0.000013208 -0.000011789 21 1 -0.000003075 -0.000001422 0.000003812 22 1 -0.000008913 0.000007212 0.000003320 23 1 -0.000004859 0.000001141 0.000018603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139693 RMS 0.000036686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095693 RMS 0.000019763 Search for a local minimum. Step number 20 out of a maximum of 123 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 13 14 15 16 17 18 19 20 DE= -7.16D-07 DEPred=-5.48D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.99D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 1 0 1 0 Eigenvalues --- 0.00118 0.00268 0.00618 0.01396 0.01981 Eigenvalues --- 0.02126 0.02196 0.02207 0.02214 0.02241 Eigenvalues --- 0.02245 0.02293 0.02384 0.03561 0.04063 Eigenvalues --- 0.04855 0.05301 0.05660 0.09611 0.10200 Eigenvalues --- 0.10777 0.11123 0.12625 0.13746 0.15508 Eigenvalues --- 0.15989 0.16006 0.16024 0.16042 0.16143 Eigenvalues --- 0.16244 0.19653 0.21594 0.22831 0.23263 Eigenvalues --- 0.24003 0.25195 0.25218 0.25466 0.27040 Eigenvalues --- 0.29804 0.31903 0.34327 0.34356 0.34371 Eigenvalues --- 0.34751 0.35084 0.35141 0.35495 0.35725 Eigenvalues --- 0.36201 0.40936 0.42070 0.43022 0.43769 Eigenvalues --- 0.44058 0.45723 0.47167 0.49674 0.53248 Eigenvalues --- 0.53546 0.56191 1.04910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.47381753D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.38284 -0.13913 -0.39092 0.20411 -0.05689 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00168594 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81228 -0.00001 0.00006 -0.00007 -0.00001 2.81227 R2 2.90357 -0.00001 0.00015 -0.00004 0.00011 2.90368 R3 2.05729 0.00001 -0.00005 0.00004 -0.00001 2.05728 R4 2.07488 -0.00001 -0.00001 -0.00005 -0.00006 2.07482 R5 2.78639 0.00010 -0.00003 0.00013 0.00010 2.78649 R6 2.60118 0.00001 -0.00002 0.00005 0.00003 2.60121 R7 5.42603 -0.00003 0.00046 -0.00007 0.00039 5.42643 R8 2.76377 0.00003 0.00006 0.00000 0.00006 2.76383 R9 3.79397 -0.00009 -0.00032 -0.00026 -0.00057 3.79340 R10 2.09473 -0.00003 0.00013 -0.00005 0.00008 2.09480 R11 2.59434 -0.00003 -0.00003 -0.00004 -0.00007 2.59427 R12 2.04204 0.00001 -0.00001 0.00003 0.00002 2.04206 R13 2.68108 -0.00003 0.00011 -0.00014 -0.00003 2.68105 R14 2.52142 0.00000 0.00002 -0.00000 0.00002 2.52144 R15 2.63484 -0.00000 0.00002 -0.00004 -0.00002 2.63482 R16 2.05101 -0.00000 0.00001 -0.00001 -0.00000 2.05101 R17 2.04656 -0.00000 -0.00003 0.00002 -0.00001 2.04654 R18 2.72005 0.00002 -0.00000 0.00003 0.00003 2.72008 R19 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R20 2.06362 -0.00000 0.00000 -0.00001 -0.00001 2.06361 R21 2.06330 -0.00000 0.00001 -0.00001 -0.00000 2.06329 R22 2.27537 -0.00003 0.00001 -0.00003 -0.00002 2.27535 R23 2.51478 0.00001 -0.00007 0.00004 -0.00003 2.51475 R24 1.83905 -0.00000 0.00001 -0.00001 0.00000 1.83905 A1 1.98533 -0.00006 -0.00039 -0.00019 -0.00059 1.98474 A2 1.94291 0.00001 0.00018 -0.00014 0.00004 1.94295 A3 1.92038 0.00000 0.00022 -0.00006 0.00017 1.92055 A4 1.90647 0.00002 -0.00002 0.00008 0.00006 1.90653 A5 1.83112 0.00003 -0.00015 0.00030 0.00014 1.83126 A6 1.87117 -0.00000 0.00017 0.00005 0.00022 1.87139 A7 2.09596 -0.00001 -0.00012 -0.00002 -0.00015 2.09581 A8 2.12422 0.00005 -0.00016 0.00030 0.00014 2.12436 A9 1.64706 -0.00001 -0.00030 0.00000 -0.00030 1.64676 A10 2.06086 -0.00004 0.00024 -0.00028 -0.00004 2.06082 A11 2.34091 -0.00001 0.00109 -0.00014 0.00095 2.34186 A12 2.07748 -0.00001 -0.00014 0.00011 -0.00003 2.07745 A13 1.84570 0.00001 -0.00042 -0.00004 -0.00046 1.84524 A14 1.87563 0.00003 0.00051 0.00005 0.00056 1.87619 A15 1.95138 -0.00001 -0.00033 -0.00012 -0.00045 1.95094 A16 1.76632 -0.00002 -0.00002 -0.00006 -0.00007 1.76624 A17 2.10570 -0.00000 -0.00001 -0.00000 -0.00001 2.10568 A18 2.04430 0.00001 0.00008 0.00000 0.00008 2.04438 A19 2.13318 -0.00001 -0.00007 0.00000 -0.00007 2.13311 A20 2.06005 0.00002 0.00007 0.00000 0.00007 2.06012 A21 2.21710 -0.00001 0.00002 -0.00004 -0.00002 2.21708 A22 2.00600 -0.00001 -0.00009 0.00004 -0.00005 2.00595 A23 2.15459 0.00000 -0.00000 -0.00004 -0.00004 2.15455 A24 2.04038 -0.00001 -0.00014 0.00009 -0.00005 2.04033 A25 2.08818 0.00000 0.00015 -0.00006 0.00009 2.08827 A26 2.10723 0.00002 -0.00016 0.00021 0.00005 2.10728 A27 2.09981 -0.00001 0.00004 -0.00008 -0.00004 2.09977 A28 2.07614 -0.00001 0.00012 -0.00014 -0.00001 2.07613 A29 2.07436 -0.00001 0.00000 -0.00003 -0.00003 2.07433 A30 1.83884 -0.00001 0.00001 -0.00005 -0.00004 1.83880 A31 1.92742 -0.00000 0.00005 -0.00006 -0.00001 1.92741 A32 1.92753 -0.00000 -0.00003 0.00002 -0.00001 1.92751 A33 1.91725 0.00000 -0.00000 0.00001 0.00001 1.91726 A34 1.91803 0.00001 -0.00002 0.00004 0.00002 1.91805 A35 1.93266 0.00001 -0.00001 0.00004 0.00003 1.93269 A36 2.18385 -0.00004 -0.00020 -0.00003 -0.00023 2.18362 A37 1.92078 0.00003 0.00010 0.00007 0.00017 1.92094 A38 2.17827 0.00001 0.00010 -0.00004 0.00006 2.17834 A39 1.90213 -0.00000 0.00007 -0.00007 -0.00001 1.90213 D1 0.92734 0.00002 0.00217 0.00015 0.00232 0.92966 D2 -2.14255 0.00002 0.00283 0.00023 0.00306 -2.13949 D3 1.51873 -0.00000 0.00160 0.00009 0.00169 1.52042 D4 3.09019 0.00001 0.00199 -0.00000 0.00199 3.09218 D5 0.02030 0.00001 0.00265 0.00007 0.00273 0.02303 D6 -2.60160 -0.00001 0.00142 -0.00006 0.00135 -2.60024 D7 -1.12115 0.00001 0.00246 -0.00006 0.00240 -1.11875 D8 2.09215 0.00001 0.00312 0.00001 0.00314 2.09528 D9 -0.52975 -0.00001 0.00189 -0.00012 0.00176 -0.52799 D10 -0.40998 0.00001 -0.00166 -0.00000 -0.00166 -0.41163 D11 2.75640 -0.00001 -0.00151 -0.00030 -0.00181 2.75458 D12 -2.59243 0.00002 -0.00160 0.00026 -0.00133 -2.59376 D13 0.57394 0.00000 -0.00145 -0.00004 -0.00149 0.57246 D14 1.68957 -0.00000 -0.00171 0.00002 -0.00169 1.68789 D15 -1.42724 -0.00002 -0.00156 -0.00028 -0.00184 -1.42908 D16 -3.09663 0.00001 0.00018 0.00015 0.00033 -3.09630 D17 -0.88488 -0.00000 -0.00076 0.00003 -0.00073 -0.88561 D18 -0.02417 0.00001 -0.00048 0.00010 -0.00038 -0.02455 D19 2.18758 0.00000 -0.00142 -0.00002 -0.00143 2.18615 D20 3.10104 -0.00001 -0.00051 -0.00019 -0.00070 3.10034 D21 -0.04167 -0.00001 -0.00055 -0.00004 -0.00059 -0.04226 D22 0.02976 -0.00002 0.00016 -0.00013 0.00003 0.02979 D23 -3.11295 -0.00001 0.00012 0.00002 0.00014 -3.11281 D24 -0.80179 0.00003 0.00051 0.00017 0.00069 -0.80110 D25 2.33869 0.00003 0.00047 0.00032 0.00080 2.33948 D26 0.01627 -0.00000 0.00053 -0.00006 0.00047 0.01674 D27 -3.13024 -0.00001 0.00055 -0.00026 0.00029 -3.12995 D28 2.21525 0.00000 0.00146 0.00011 0.00157 2.21683 D29 -0.93126 0.00000 0.00148 -0.00008 0.00140 -0.92986 D30 -2.14463 -0.00001 0.00156 0.00001 0.00157 -2.14306 D31 0.99204 -0.00001 0.00158 -0.00018 0.00140 0.99344 D32 -0.01311 -0.00000 -0.00025 0.00006 -0.00020 -0.01330 D33 3.13709 -0.00000 -0.00026 -0.00006 -0.00032 3.13677 D34 3.13367 0.00000 -0.00027 0.00026 -0.00001 3.13365 D35 0.00067 -0.00000 -0.00028 0.00015 -0.00014 0.00054 D36 0.01894 -0.00000 -0.00008 -0.00009 -0.00017 0.01877 D37 -3.13169 -0.00000 -0.00010 -0.00013 -0.00022 -3.13191 D38 -3.13022 0.00000 -0.00007 0.00001 -0.00006 -3.13028 D39 0.00233 0.00000 -0.00009 -0.00002 -0.00011 0.00221 D40 0.00207 0.00000 -0.00032 0.00013 -0.00019 0.00188 D41 -3.13115 -0.00000 -0.00033 0.00002 -0.00031 -3.13146 D42 -0.02816 0.00001 0.00013 0.00012 0.00026 -0.02791 D43 3.11453 0.00001 0.00017 -0.00002 0.00015 3.11468 D44 3.12271 0.00001 0.00015 0.00016 0.00031 3.12302 D45 -0.01778 0.00001 0.00019 0.00001 0.00020 -0.01758 D46 3.14088 -0.00000 0.00067 -0.00035 0.00032 3.14120 D47 -1.07302 -0.00001 0.00070 -0.00040 0.00031 -1.07272 D48 1.07061 -0.00000 0.00070 -0.00037 0.00033 1.07093 D49 3.09304 0.00001 -0.00034 0.00038 0.00003 3.09307 D50 -0.02387 -0.00001 -0.00019 0.00008 -0.00012 -0.02398 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005637 0.001800 NO RMS Displacement 0.001686 0.001200 NO Predicted change in Energy=-1.723766D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181038 -0.005959 0.008942 2 6 0 -0.167545 0.044027 1.496228 3 6 0 1.108145 -0.064038 2.227819 4 6 0 1.089325 -0.069784 3.690241 5 6 0 -0.098174 0.004170 4.375106 6 6 0 -1.296941 0.102398 3.622670 7 6 0 -1.331280 0.105721 2.228810 8 1 0 -2.290113 0.158666 1.728121 9 1 0 -2.224220 0.169127 4.182739 10 8 0 -0.263585 0.003466 5.699101 11 6 0 0.898617 -0.080111 6.544196 12 1 0 0.517027 -0.063539 7.560147 13 1 0 1.434256 -1.014608 6.364470 14 1 0 1.552745 0.778337 6.378920 15 1 0 2.042227 -0.139065 4.195122 16 35 0 2.365147 1.388929 1.646094 17 1 0 1.613516 -0.962174 1.819439 18 6 0 0.533038 -1.234995 -0.574648 19 8 0 1.386718 -1.871632 -0.012783 20 8 0 0.092040 -1.476928 -1.806671 21 1 0 0.585029 -2.229734 -2.177250 22 1 0 -1.197212 0.036443 -0.379370 23 1 0 0.360053 0.856779 -0.401418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488187 0.000000 3 C 2.566862 1.474546 0.000000 4 C 3.894851 2.531081 1.462555 0.000000 5 C 4.366963 2.879990 2.463880 1.372831 0.000000 6 C 3.783651 2.408465 2.785274 2.393424 1.418750 7 C 2.502667 1.376504 2.445324 2.833004 2.477388 8 H 2.725963 2.138273 3.442012 3.914423 3.440203 9 H 4.650358 3.385691 3.870495 3.358453 2.141094 10 O 5.690765 4.204166 3.733095 2.423065 1.334287 11 C 6.624251 5.160823 4.321490 2.860338 2.388649 12 H 7.583621 6.103386 5.364992 3.911998 3.244617 13 H 6.634703 5.233188 4.256973 2.857126 2.709948 14 H 6.648138 5.228699 4.258979 2.857107 2.709269 15 H 4.741807 3.492942 2.179088 1.080614 2.152726 16 Br 3.333022 2.871541 2.007379 2.816754 3.928488 17 H 2.722622 2.071010 1.108522 2.137998 3.224149 18 C 1.536559 2.532832 3.091231 4.456058 5.141403 19 O 2.437021 2.891815 2.892282 4.128860 4.997711 20 O 2.352609 3.645521 4.393840 5.761135 6.359576 21 H 3.211148 4.385293 4.936448 6.272731 6.956326 22 H 1.088666 2.139658 3.481695 4.669183 4.879956 23 H 1.097949 2.130724 2.884516 4.258173 4.873613 6 7 8 9 10 6 C 0.000000 7 C 1.394287 0.000000 8 H 2.139830 1.082983 0.000000 9 H 1.085346 2.149233 2.455524 0.000000 10 O 2.321460 3.632265 4.460895 2.484127 0.000000 11 C 3.659112 4.861022 5.780968 3.923099 1.439404 12 H 4.338403 5.645179 6.476259 4.356082 2.019242 13 H 4.027978 5.099707 6.061619 4.421043 2.088505 14 H 4.021755 5.098375 6.064773 4.411327 2.088452 15 H 3.396476 3.912398 4.994388 4.277581 2.756634 16 Br 4.355789 3.955976 4.815778 5.383750 5.025594 17 H 3.585487 3.159083 4.062381 4.646853 4.416757 18 C 4.770212 3.623889 3.900669 5.675099 6.444246 19 O 4.931059 4.040071 4.546641 5.899659 6.234189 20 O 5.822481 4.562425 4.565586 6.629297 7.658632 21 H 6.528379 5.342279 5.405814 7.354989 8.230688 22 H 4.003826 2.612541 2.377160 4.678160 6.149842 23 H 4.416787 3.216022 3.470689 5.307149 6.191397 11 12 13 14 15 11 C 0.000000 12 H 1.085376 0.000000 13 H 1.092014 1.781988 0.000000 14 H 1.091848 1.782348 1.796914 0.000000 15 H 2.613325 3.695312 2.417080 2.418716 0.000000 16 Br 5.319792 6.364058 5.376488 4.840708 2.989413 17 H 4.859264 5.913168 4.548867 4.880772 2.550524 18 C 7.221173 8.218725 7.000866 7.310636 5.121467 19 O 6.814819 7.834209 6.434758 6.921254 4.597602 20 O 8.505213 9.482381 8.293541 8.615322 6.450940 21 H 8.987927 9.975666 8.669412 9.121020 6.863050 22 H 7.234767 8.123086 7.314965 7.333972 5.608097 23 H 7.029180 8.016118 7.101637 6.884886 4.994958 16 17 18 19 20 16 Br 0.000000 17 H 2.474405 0.000000 18 C 3.895291 2.640741 0.000000 19 O 3.786879 2.058054 1.204063 0.000000 20 O 5.030083 3.965921 1.330748 2.247224 0.000000 21 H 5.557113 4.317177 1.886940 2.335779 0.973183 22 H 4.315336 3.705696 2.156028 3.232930 2.447376 23 H 2.914771 3.132405 2.106052 2.940970 2.737289 21 22 23 21 H 0.000000 22 H 3.397693 0.000000 23 H 3.568019 1.760260 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 -2.020840 -0.855222 0.757382 2 6 0 -0.546639 -0.841504 0.554297 3 6 0 0.069955 0.175773 -0.317051 4 6 0 1.513834 0.133146 -0.546104 5 6 0 2.284112 -0.849819 0.024085 6 6 0 1.640104 -1.806449 0.850501 7 6 0 0.267288 -1.811445 1.094202 8 1 0 -0.151695 -2.591681 1.717529 9 1 0 2.267838 -2.569710 1.299231 10 8 0 3.602418 -1.012334 -0.102328 11 6 0 4.342572 -0.080633 -0.912259 12 1 0 5.374568 -0.413113 -0.862428 13 1 0 3.992339 -0.112167 -1.946105 14 1 0 4.257503 0.929212 -0.505925 15 1 0 1.935011 0.899695 -1.180721 16 35 0 -0.382638 2.017409 0.341058 17 1 0 -0.498566 0.141245 -1.268058 18 6 0 -2.824835 -0.882911 -0.551754 19 8 0 -2.422464 -0.499425 -1.619838 20 8 0 -4.044741 -1.365324 -0.328153 21 1 0 -4.554069 -1.334746 -1.156848 22 1 0 -2.326396 -1.691608 1.383711 23 1 0 -2.339221 0.064620 1.265336 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8080665 0.3891458 0.3006719 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 1102.6947348585 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-1704971/262041/Gau-394145.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000330 0.000063 -0.000005 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) = -3148.68113109 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 0.000029178 0.000001299 -0.000015593 2 6 -0.000081589 -0.000011618 -0.000084826 3 6 0.000095128 0.000071214 0.000005599 4 6 -0.000006619 -0.000008752 0.000013004 5 6 -0.000007811 0.000017220 -0.000021106 6 6 0.000008263 -0.000000080 0.000007442 7 6 0.000038676 0.000009256 0.000041314 8 1 -0.000004387 -0.000000148 -0.000000503 9 1 -0.000001950 -0.000003880 -0.000005205 10 8 -0.000014114 -0.000011097 -0.000003163 11 6 0.000021914 0.000004642 0.000012029 12 1 -0.000002298 0.000001358 -0.000001222 13 1 -0.000005711 -0.000002084 0.000000930 14 1 -0.000001401 -0.000003491 -0.000002082 15 1 0.000003397 -0.000009155 -0.000000749 16 35 -0.000052504 -0.000068598 0.000026463 17 1 -0.000000538 0.000006980 0.000007377 18 6 0.000012836 0.000002606 0.000012893 19 8 -0.000013237 0.000007712 0.000000242 20 8 -0.000006526 -0.000005562 -0.000009119 21 1 -0.000001315 -0.000001413 0.000001244 22 1 -0.000005235 0.000003126 0.000001982 23 1 -0.000004156 0.000000463 0.000013049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095128 RMS 0.000025302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067176 RMS 0.000011619 Search for a local minimum. Step number 21 out of a maximum of 123 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 13 14 15 16 17 18 19 20 21 DE= -2.79D-07 DEPred=-1.72D-07 R= 1.62D+00 Trust test= 1.62D+00 RLast= 9.14D-03 DXMaxT set to 1.50D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00120 0.00235 0.00648 0.01375 0.01910 Eigenvalues --- 0.02140 0.02190 0.02202 0.02223 0.02238 Eigenvalues --- 0.02244 0.02291 0.02387 0.03558 0.03951 Eigenvalues --- 0.04819 0.05247 0.05660 0.09698 0.10202 Eigenvalues --- 0.10780 0.11070 0.12038 0.13560 0.15563 Eigenvalues --- 0.15983 0.16006 0.16020 0.16042 0.16180 Eigenvalues --- 0.16268 0.19199 0.21402 0.22961 0.23312 Eigenvalues --- 0.24019 0.25079 0.25321 0.25591 0.26979 Eigenvalues --- 0.29422 0.31746 0.34330 0.34353 0.34368 Eigenvalues --- 0.34631 0.34754 0.35095 0.35518 0.35726 Eigenvalues --- 0.36186 0.38961 0.41910 0.42082 0.43857 Eigenvalues --- 0.44179 0.45680 0.47149 0.49417 0.53165 Eigenvalues --- 0.53515 0.56139 1.04699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.14347227D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.32586 -0.15128 -0.26696 0.04675 0.04563 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056858 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81227 -0.00001 0.00002 -0.00003 -0.00001 2.81225 R2 2.90368 -0.00001 0.00006 -0.00003 0.00003 2.90370 R3 2.05728 0.00000 -0.00000 0.00001 0.00001 2.05729 R4 2.07482 -0.00001 -0.00001 -0.00002 -0.00004 2.07479 R5 2.78649 0.00006 0.00009 0.00006 0.00015 2.78664 R6 2.60121 -0.00001 0.00001 -0.00000 0.00000 2.60122 R7 5.42643 -0.00002 0.00011 0.00002 0.00013 5.42656 R8 2.76383 0.00000 0.00009 -0.00004 0.00005 2.76388 R9 3.79340 -0.00007 -0.00046 -0.00016 -0.00062 3.79277 R10 2.09480 -0.00001 0.00002 0.00002 0.00004 2.09484 R11 2.59427 -0.00001 -0.00006 0.00003 -0.00003 2.59424 R12 2.04206 0.00000 0.00001 0.00000 0.00001 2.04208 R13 2.68105 -0.00001 0.00004 -0.00006 -0.00002 2.68103 R14 2.52144 0.00001 0.00002 0.00001 0.00003 2.52147 R15 2.63482 -0.00000 -0.00001 -0.00002 -0.00003 2.63479 R16 2.05101 -0.00000 0.00000 -0.00001 -0.00000 2.05100 R17 2.04654 0.00000 -0.00002 0.00003 0.00001 2.04655 R18 2.72008 0.00002 0.00003 0.00002 0.00005 2.72013 R19 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R20 2.06361 -0.00000 -0.00001 -0.00000 -0.00001 2.06360 R21 2.06329 -0.00000 0.00000 -0.00001 -0.00001 2.06329 R22 2.27535 -0.00001 -0.00001 -0.00000 -0.00001 2.27534 R23 2.51475 0.00001 -0.00002 0.00002 0.00000 2.51475 R24 1.83905 0.00000 0.00000 -0.00000 0.00000 1.83905 A1 1.98474 -0.00002 -0.00018 -0.00005 -0.00022 1.98452 A2 1.94295 0.00000 0.00001 -0.00002 -0.00001 1.94294 A3 1.92055 -0.00000 0.00007 -0.00007 0.00000 1.92055 A4 1.90653 0.00001 -0.00003 0.00005 0.00002 1.90655 A5 1.83126 0.00001 0.00007 0.00008 0.00014 1.83141 A6 1.87139 -0.00000 0.00007 0.00002 0.00009 1.87148 A7 2.09581 -0.00001 -0.00006 -0.00001 -0.00007 2.09575 A8 2.12436 0.00003 -0.00003 0.00016 0.00013 2.12449 A9 1.64676 -0.00000 -0.00021 0.00002 -0.00019 1.64657 A10 2.06082 -0.00002 0.00008 -0.00015 -0.00007 2.06075 A11 2.34186 -0.00002 0.00062 -0.00014 0.00047 2.34233 A12 2.07745 0.00000 -0.00008 0.00007 -0.00002 2.07744 A13 1.84524 0.00000 -0.00025 -0.00005 -0.00030 1.84494 A14 1.87619 0.00001 0.00037 -0.00005 0.00032 1.87651 A15 1.95094 -0.00001 -0.00023 -0.00006 -0.00029 1.95065 A16 1.76624 -0.00000 -0.00006 0.00002 -0.00003 1.76621 A17 2.10568 -0.00000 -0.00000 0.00001 0.00001 2.10569 A18 2.04438 -0.00000 0.00003 -0.00004 -0.00001 2.04437 A19 2.13311 0.00000 -0.00003 0.00003 0.00000 2.13311 A20 2.06012 0.00000 0.00006 -0.00004 0.00002 2.06015 A21 2.21708 -0.00000 0.00002 -0.00002 -0.00000 2.21708 A22 2.00595 -0.00000 -0.00008 0.00006 -0.00002 2.00593 A23 2.15455 0.00001 -0.00001 0.00000 -0.00001 2.15455 A24 2.04033 0.00000 -0.00009 0.00009 0.00000 2.04033 A25 2.08827 -0.00001 0.00010 -0.00009 0.00001 2.08827 A26 2.10728 0.00001 -0.00004 0.00011 0.00007 2.10735 A27 2.09977 -0.00001 0.00000 -0.00004 -0.00004 2.09974 A28 2.07613 -0.00001 0.00004 -0.00007 -0.00003 2.07610 A29 2.07433 -0.00000 -0.00002 0.00002 -0.00001 2.07432 A30 1.83880 -0.00000 -0.00002 -0.00001 -0.00002 1.83878 A31 1.92741 -0.00000 -0.00001 -0.00001 -0.00002 1.92739 A32 1.92751 -0.00000 -0.00001 -0.00000 -0.00001 1.92750 A33 1.91726 0.00000 0.00001 -0.00000 0.00001 1.91726 A34 1.91805 0.00000 0.00001 0.00001 0.00001 1.91806 A35 1.93269 0.00000 0.00002 0.00001 0.00003 1.93272 A36 2.18362 -0.00001 -0.00011 0.00002 -0.00009 2.18353 A37 1.92094 0.00001 0.00008 -0.00000 0.00008 1.92102 A38 2.17834 0.00000 0.00003 -0.00001 0.00002 2.17836 A39 1.90213 -0.00000 0.00004 -0.00005 -0.00001 1.90212 D1 0.92966 0.00001 0.00077 0.00005 0.00082 0.93047 D2 -2.13949 0.00000 0.00106 -0.00003 0.00103 -2.13846 D3 1.52042 -0.00000 0.00034 -0.00001 0.00033 1.52075 D4 3.09218 0.00001 0.00060 0.00006 0.00067 3.09284 D5 0.02303 0.00000 0.00090 -0.00002 0.00088 0.02391 D6 -2.60024 -0.00001 0.00018 0.00000 0.00018 -2.60006 D7 -1.11875 0.00000 0.00074 0.00003 0.00078 -1.11798 D8 2.09528 -0.00000 0.00104 -0.00004 0.00099 2.09628 D9 -0.52799 -0.00001 0.00032 -0.00003 0.00029 -0.52770 D10 -0.41163 0.00000 -0.00061 -0.00003 -0.00064 -0.41228 D11 2.75458 -0.00000 -0.00071 -0.00007 -0.00077 2.75381 D12 -2.59376 0.00001 -0.00048 -0.00001 -0.00049 -2.59425 D13 0.57246 0.00000 -0.00057 -0.00004 -0.00061 0.57184 D14 1.68789 -0.00000 -0.00058 -0.00010 -0.00067 1.68721 D15 -1.42908 -0.00001 -0.00067 -0.00013 -0.00080 -1.42988 D16 -3.09630 0.00000 0.00007 0.00001 0.00009 -3.09621 D17 -0.88561 -0.00000 -0.00053 -0.00006 -0.00059 -0.88620 D18 -0.02455 0.00001 -0.00022 0.00010 -0.00012 -0.02466 D19 2.18615 0.00000 -0.00082 0.00003 -0.00080 2.18535 D20 3.10034 -0.00001 -0.00027 0.00005 -0.00022 3.10011 D21 -0.04226 -0.00000 -0.00023 0.00011 -0.00012 -0.04238 D22 0.02979 -0.00001 0.00002 -0.00003 -0.00001 0.02978 D23 -3.11281 -0.00001 0.00006 0.00003 0.00009 -3.11272 D24 -0.80110 0.00002 0.00034 0.00015 0.00050 -0.80060 D25 2.33948 0.00002 0.00039 0.00021 0.00060 2.34008 D26 0.01674 -0.00000 0.00019 -0.00011 0.00008 0.01682 D27 -3.12995 -0.00001 0.00011 -0.00016 -0.00004 -3.12999 D28 2.21683 -0.00000 0.00080 -0.00001 0.00079 2.21762 D29 -0.92986 -0.00000 0.00073 -0.00006 0.00067 -0.92919 D30 -2.14306 -0.00000 0.00083 -0.00004 0.00079 -2.14227 D31 0.99344 -0.00000 0.00075 -0.00008 0.00067 0.99410 D32 -0.01330 0.00000 0.00004 0.00005 0.00009 -0.01322 D33 3.13677 0.00000 -0.00007 0.00006 -0.00002 3.13675 D34 3.13365 0.00000 0.00012 0.00010 0.00021 3.13387 D35 0.00054 0.00000 0.00001 0.00010 0.00011 0.00065 D36 0.01877 -0.00000 -0.00025 0.00002 -0.00023 0.01855 D37 -3.13191 -0.00000 -0.00026 -0.00005 -0.00031 -3.13222 D38 -3.13028 -0.00000 -0.00015 0.00002 -0.00013 -3.13042 D39 0.00221 -0.00000 -0.00016 -0.00006 -0.00022 0.00200 D40 0.00188 0.00000 -0.00001 0.00013 0.00012 0.00200 D41 -3.13146 0.00000 -0.00012 0.00014 0.00002 -3.13144 D42 -0.02791 0.00001 0.00022 -0.00003 0.00019 -0.02772 D43 3.11468 0.00000 0.00018 -0.00009 0.00009 3.11477 D44 3.12302 0.00001 0.00023 0.00004 0.00027 3.12329 D45 -0.01758 0.00000 0.00019 -0.00002 0.00017 -0.01741 D46 3.14120 -0.00000 0.00007 -0.00035 -0.00028 3.14092 D47 -1.07272 -0.00001 0.00007 -0.00036 -0.00029 -1.07301 D48 1.07093 -0.00000 0.00007 -0.00035 -0.00028 1.07066 D49 3.09307 0.00000 0.00005 0.00003 0.00009 3.09316 D50 -0.02398 -0.00000 -0.00003 -0.00000 -0.00004 -0.02402 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002345 0.001800 NO RMS Displacement 0.000569 0.001200 YES Predicted change in Energy=-5.701350D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180703 -0.005389 0.008794 2 6 0 -0.167406 0.044462 1.496080 3 6 0 1.108333 -0.063399 2.227774 4 6 0 1.089398 -0.069403 3.690220 5 6 0 -0.098163 0.004027 4.375001 6 6 0 -1.296922 0.101868 3.622525 7 6 0 -1.331163 0.105576 2.228679 8 1 0 -2.290004 0.158265 1.727968 9 1 0 -2.224273 0.167885 4.182554 10 8 0 -0.263669 0.003020 5.699000 11 6 0 0.898539 -0.080179 6.544169 12 1 0 0.516874 -0.063662 7.560092 13 1 0 1.434433 -1.014539 6.364513 14 1 0 1.552414 0.778452 6.378870 15 1 0 2.042284 -0.138562 4.195159 16 35 0 2.365710 1.388720 1.645882 17 1 0 1.613397 -0.961809 1.819560 18 6 0 0.532812 -1.234920 -0.574480 19 8 0 1.386402 -1.871551 -0.012487 20 8 0 0.091373 -1.477375 -1.806244 21 1 0 0.583999 -2.230557 -2.176546 22 1 0 -1.196808 0.037497 -0.379656 23 1 0 0.360918 0.857068 -0.401405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488181 0.000000 3 C 2.566876 1.474625 0.000000 4 C 3.894888 2.531160 1.462581 0.000000 5 C 4.366998 2.880038 2.463892 1.372814 0.000000 6 C 3.783715 2.408499 2.785300 2.393416 1.418738 7 C 2.502751 1.376505 2.445341 2.832991 2.477358 8 H 2.726076 2.138257 3.442039 3.914412 3.440166 9 H 4.650427 3.385716 3.870519 3.358439 2.141082 10 O 5.690817 4.204226 3.733123 2.423063 1.334303 11 C 6.624310 5.160908 4.321523 2.860344 2.388680 12 H 7.583674 6.103455 5.365020 3.911998 3.244634 13 H 6.634924 5.233451 4.257184 2.857302 2.710070 14 H 6.648005 5.228591 4.258817 2.856936 2.709175 15 H 4.741842 3.493030 2.179110 1.080620 2.152716 16 Br 3.332839 2.871611 2.007049 2.816809 3.928885 17 H 2.722574 2.070865 1.108544 2.137833 3.223748 18 C 1.536574 2.532656 3.091329 4.455994 5.141059 19 O 2.436972 2.891573 2.892318 4.128678 4.997176 20 O 2.352686 3.645312 4.393955 5.761038 6.359109 21 H 3.211207 4.385031 4.936551 6.272556 6.955680 22 H 1.088670 2.139651 3.481745 4.669268 4.880053 23 H 1.097930 2.130706 2.884176 4.257984 4.873653 6 7 8 9 10 6 C 0.000000 7 C 1.394272 0.000000 8 H 2.139799 1.082988 0.000000 9 H 1.085344 2.149222 2.455484 0.000000 10 O 2.321449 3.632242 4.460854 2.484101 0.000000 11 C 3.659124 4.861021 5.780956 3.923100 1.439431 12 H 4.338397 5.645161 6.476224 4.356061 2.019247 13 H 4.028047 5.099833 6.061720 4.420996 2.088512 14 H 4.021681 5.098222 6.064627 4.411345 2.088464 15 H 3.396471 3.912390 4.994383 4.277567 2.756629 16 Br 4.356372 3.956385 4.816267 5.384523 5.026089 17 H 3.584975 3.158658 4.061957 4.646252 4.416370 18 C 4.769673 3.623401 3.900068 5.674395 6.443868 19 O 4.930306 4.039432 4.545910 5.898698 6.233604 20 O 5.821761 4.561792 4.564749 6.628333 7.658088 21 H 6.527426 5.341476 5.404775 7.353711 8.229922 22 H 4.003951 2.612681 2.377340 4.678295 6.149959 23 H 4.417100 3.216399 3.471303 5.307623 6.191482 11 12 13 14 15 11 C 0.000000 12 H 1.085375 0.000000 13 H 1.092010 1.781990 0.000000 14 H 1.091844 1.782353 1.796925 0.000000 15 H 2.613314 3.695302 2.417212 2.418570 0.000000 16 Br 5.320101 6.364392 5.376654 4.840977 2.989316 17 H 4.859035 5.912929 4.548781 4.880526 2.550520 18 C 7.220966 8.218477 7.000794 7.310427 5.121520 19 O 6.814452 7.833804 6.434509 6.920948 4.597577 20 O 8.504885 9.481977 8.293329 8.615074 6.450994 21 H 8.987432 9.975071 8.669004 9.120697 6.863065 22 H 7.234894 8.123210 7.315329 7.333821 5.608178 23 H 7.029116 8.016078 7.101620 6.884619 4.994665 16 17 18 19 20 16 Br 0.000000 17 H 2.474091 0.000000 18 C 3.895255 2.640773 0.000000 19 O 3.786634 2.058046 1.204056 0.000000 20 O 5.030337 3.965958 1.330750 2.247230 0.000000 21 H 5.557393 4.317203 1.886936 2.335784 0.973184 22 H 4.315107 3.705728 2.156059 3.232995 2.447325 23 H 2.914315 3.132045 2.106162 2.940789 2.737855 21 22 23 21 H 0.000000 22 H 3.397669 0.000000 23 H 3.568518 1.760307 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 -2.020879 -0.854794 0.757670 2 6 0 -0.546674 -0.841266 0.554651 3 6 0 0.070065 0.176210 -0.316496 4 6 0 1.513950 0.133400 -0.545634 5 6 0 2.284072 -0.849893 0.024161 6 6 0 1.639952 -1.806769 0.850183 7 6 0 0.267187 -1.811529 1.094082 8 1 0 -0.151866 -2.591942 1.717150 9 1 0 2.267547 -2.570465 1.298363 10 8 0 3.602356 -1.012608 -0.102395 11 6 0 4.342654 -0.080651 -0.911948 12 1 0 5.374627 -0.413196 -0.862079 13 1 0 3.992546 -0.111865 -1.945842 14 1 0 4.257558 0.929058 -0.505290 15 1 0 1.935216 0.900035 -1.180098 16 35 0 -0.382927 2.017685 0.340784 17 1 0 -0.498260 0.141297 -1.267630 18 6 0 -2.824527 -0.883195 -0.551682 19 8 0 -2.421976 -0.499732 -1.619699 20 8 0 -4.044220 -1.366306 -0.328415 21 1 0 -4.553259 -1.336219 -1.157306 22 1 0 -2.326517 -1.690899 1.384342 23 1 0 -2.339231 0.065319 1.265108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8079086 0.3891925 0.3006630 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 1102.7001084030 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-1704971/262041/Gau-394145.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000036 0.000025 -0.000028 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3148.68113115 A.U. after 9 cycles NFock= 9 Conv=0.25D-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 0.000007265 -0.000002146 -0.000003112 2 6 -0.000036674 -0.000006494 -0.000040995 3 6 0.000033620 0.000030695 0.000008399 4 6 0.000005699 -0.000001586 -0.000005176 5 6 -0.000017186 0.000010637 0.000004356 6 6 0.000011863 0.000000616 0.000009001 7 6 0.000022388 0.000005646 0.000014501 8 1 -0.000003263 -0.000001086 -0.000000461 9 1 -0.000002714 0.000002319 -0.000005704 10 8 -0.000001299 -0.000010890 -0.000006188 11 6 0.000006593 0.000004532 0.000003694 12 1 -0.000001072 0.000001176 -0.000000443 13 1 -0.000003273 -0.000002158 0.000000458 14 1 0.000000402 -0.000002830 -0.000000825 15 1 0.000000984 -0.000005379 -0.000002620 16 35 -0.000018007 -0.000022512 0.000016320 17 1 -0.000002753 -0.000006990 0.000000557 18 6 -0.000000567 0.000004508 0.000007587 19 8 0.000000004 -0.000000385 -0.000000930 20 8 -0.000002151 -0.000000101 -0.000003045 21 1 -0.000000492 -0.000000057 -0.000000013 22 1 -0.000000482 0.000002154 0.000000923 23 1 0.000001116 0.000000332 0.000003716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040995 RMS 0.000011006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025265 RMS 0.000004929 Search for a local minimum. Step number 22 out of a maximum of 123 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 13 14 15 16 17 18 19 20 21 22 DE= -6.45D-08 DEPred=-5.70D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.63D-03 DXMaxT set to 1.50D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00119 0.00243 0.00662 0.01235 0.01905 Eigenvalues --- 0.02127 0.02187 0.02202 0.02220 0.02243 Eigenvalues --- 0.02264 0.02290 0.02382 0.03533 0.03962 Eigenvalues --- 0.04741 0.05231 0.05658 0.09552 0.10201 Eigenvalues --- 0.10780 0.11308 0.12006 0.13506 0.15612 Eigenvalues --- 0.15954 0.15998 0.16013 0.16042 0.16196 Eigenvalues --- 0.16363 0.16895 0.21515 0.22863 0.23312 Eigenvalues --- 0.24068 0.24857 0.25353 0.25414 0.26884 Eigenvalues --- 0.29379 0.31787 0.34295 0.34343 0.34367 Eigenvalues --- 0.34603 0.34803 0.35095 0.35520 0.35726 Eigenvalues --- 0.36183 0.37799 0.41727 0.42081 0.43889 Eigenvalues --- 0.44276 0.45749 0.47238 0.49263 0.53207 Eigenvalues --- 0.53502 0.56083 1.04740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.45604729D-08. 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: 1.49594 -0.64675 0.14338 0.00743 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015873 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81225 -0.00001 -0.00000 -0.00002 -0.00002 2.81224 R2 2.90370 -0.00000 -0.00000 -0.00001 -0.00002 2.90369 R3 2.05729 0.00000 0.00001 -0.00000 0.00000 2.05729 R4 2.07479 -0.00000 -0.00001 0.00000 -0.00001 2.07478 R5 2.78664 0.00002 0.00006 0.00002 0.00008 2.78672 R6 2.60122 -0.00001 -0.00000 -0.00001 -0.00001 2.60121 R7 5.42656 -0.00000 0.00000 -0.00003 -0.00003 5.42653 R8 2.76388 -0.00001 0.00001 -0.00001 0.00000 2.76388 R9 3.79277 -0.00003 -0.00022 -0.00004 -0.00026 3.79251 R10 2.09484 0.00000 0.00001 0.00001 0.00001 2.09486 R11 2.59424 0.00001 -0.00001 0.00001 0.00001 2.59425 R12 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R13 2.68103 -0.00001 -0.00001 -0.00003 -0.00003 2.68099 R14 2.52147 -0.00000 0.00001 -0.00001 -0.00000 2.52147 R15 2.63479 0.00000 -0.00001 0.00001 -0.00000 2.63479 R16 2.05100 -0.00000 -0.00000 -0.00000 -0.00000 2.05100 R17 2.04655 0.00000 0.00001 0.00000 0.00001 2.04656 R18 2.72013 0.00000 0.00002 -0.00000 0.00002 2.72015 R19 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R20 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R21 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R22 2.27534 0.00000 -0.00000 0.00000 -0.00000 2.27533 R23 2.51475 0.00000 0.00001 0.00000 0.00001 2.51477 R24 1.83905 0.00000 0.00000 0.00000 0.00000 1.83905 A1 1.98452 -0.00000 -0.00002 -0.00000 -0.00002 1.98450 A2 1.94294 -0.00000 -0.00001 0.00000 -0.00001 1.94293 A3 1.92055 -0.00000 -0.00003 -0.00002 -0.00005 1.92050 A4 1.90655 0.00000 -0.00000 0.00002 0.00002 1.90657 A5 1.83141 0.00000 0.00005 -0.00001 0.00005 1.83145 A6 1.87148 0.00000 0.00001 0.00001 0.00002 1.87150 A7 2.09575 -0.00000 -0.00001 -0.00000 -0.00001 2.09574 A8 2.12449 0.00002 0.00004 0.00005 0.00009 2.12458 A9 1.64657 0.00000 -0.00004 0.00005 0.00001 1.64657 A10 2.06075 -0.00001 -0.00003 -0.00004 -0.00008 2.06067 A11 2.34233 -0.00001 0.00008 -0.00013 -0.00005 2.34228 A12 2.07744 0.00000 -0.00000 0.00001 0.00001 2.07745 A13 1.84494 -0.00000 -0.00007 0.00001 -0.00006 1.84488 A14 1.87651 -0.00001 0.00007 -0.00007 0.00000 1.87652 A15 1.95065 -0.00000 -0.00007 0.00000 -0.00007 1.95057 A16 1.76621 0.00001 -0.00001 0.00006 0.00006 1.76626 A17 2.10569 0.00000 0.00001 0.00001 0.00002 2.10571 A18 2.04437 -0.00000 -0.00002 -0.00002 -0.00004 2.04434 A19 2.13311 0.00000 0.00001 0.00000 0.00002 2.13313 A20 2.06015 -0.00000 -0.00000 -0.00002 -0.00002 2.06012 A21 2.21708 -0.00000 0.00000 -0.00001 -0.00000 2.21708 A22 2.00593 0.00001 0.00000 0.00003 0.00003 2.00596 A23 2.15455 0.00000 0.00000 0.00001 0.00001 2.15455 A24 2.04033 0.00000 0.00001 0.00003 0.00004 2.04037 A25 2.08827 -0.00001 -0.00001 -0.00004 -0.00005 2.08823 A26 2.10735 0.00001 0.00003 0.00003 0.00006 2.10741 A27 2.09974 -0.00000 -0.00001 -0.00001 -0.00002 2.09972 A28 2.07610 -0.00000 -0.00002 -0.00002 -0.00004 2.07606 A29 2.07432 -0.00000 0.00000 -0.00001 -0.00001 2.07431 A30 1.83878 -0.00000 -0.00001 -0.00001 -0.00002 1.83876 A31 1.92739 -0.00000 -0.00001 -0.00001 -0.00002 1.92737 A32 1.92750 0.00000 -0.00000 0.00001 0.00000 1.92750 A33 1.91726 0.00000 0.00000 0.00001 0.00001 1.91727 A34 1.91806 0.00000 0.00000 0.00000 0.00001 1.91807 A35 1.93272 0.00000 0.00001 0.00000 0.00001 1.93273 A36 2.18353 0.00000 -0.00001 0.00001 -0.00000 2.18352 A37 1.92102 0.00000 0.00001 -0.00000 0.00001 1.92103 A38 2.17836 -0.00000 -0.00000 -0.00001 -0.00001 2.17835 A39 1.90212 -0.00000 -0.00001 -0.00000 -0.00001 1.90211 D1 0.93047 0.00000 0.00003 0.00002 0.00005 0.93052 D2 -2.13846 -0.00000 0.00002 -0.00002 -0.00000 -2.13846 D3 1.52075 -0.00000 -0.00011 0.00006 -0.00004 1.52071 D4 3.09284 0.00000 0.00001 0.00004 0.00005 3.09289 D5 0.02391 -0.00000 -0.00000 0.00000 -0.00000 0.02391 D6 -2.60006 -0.00000 -0.00013 0.00009 -0.00004 -2.60010 D7 -1.11798 0.00000 -0.00001 0.00004 0.00003 -1.11794 D8 2.09628 -0.00000 -0.00002 0.00000 -0.00002 2.09626 D9 -0.52770 -0.00000 -0.00014 0.00009 -0.00006 -0.52775 D10 -0.41228 0.00000 -0.00002 -0.00006 -0.00009 -0.41237 D11 2.75381 0.00000 -0.00007 -0.00004 -0.00011 2.75370 D12 -2.59425 0.00000 0.00001 -0.00008 -0.00007 -2.59432 D13 0.57184 0.00000 -0.00004 -0.00006 -0.00010 0.57175 D14 1.68721 -0.00000 -0.00003 -0.00009 -0.00012 1.68709 D15 -1.42988 -0.00000 -0.00007 -0.00007 -0.00015 -1.43003 D16 -3.09621 0.00000 -0.00001 0.00002 0.00001 -3.09621 D17 -0.88620 -0.00000 -0.00018 0.00004 -0.00014 -0.88634 D18 -0.02466 0.00000 0.00001 0.00006 0.00007 -0.02460 D19 2.18535 0.00000 -0.00016 0.00008 -0.00008 2.18527 D20 3.10011 -0.00000 0.00000 0.00004 0.00004 3.10015 D21 -0.04238 -0.00000 0.00004 0.00005 0.00009 -0.04229 D22 0.02978 -0.00000 -0.00001 0.00000 -0.00001 0.02977 D23 -3.11272 -0.00000 0.00002 0.00001 0.00004 -3.11268 D24 -0.80060 0.00001 0.00014 0.00002 0.00015 -0.80045 D25 2.34008 0.00001 0.00017 0.00003 0.00020 2.34028 D26 0.01682 -0.00000 -0.00004 -0.00010 -0.00014 0.01668 D27 -3.12999 -0.00000 -0.00007 -0.00008 -0.00016 -3.13015 D28 2.21762 -0.00000 0.00014 -0.00016 -0.00002 2.21760 D29 -0.92919 -0.00000 0.00010 -0.00015 -0.00005 -0.92923 D30 -2.14227 0.00000 0.00013 -0.00012 0.00001 -2.14226 D31 0.99410 0.00000 0.00010 -0.00011 -0.00001 0.99409 D32 -0.01322 0.00000 0.00008 0.00007 0.00015 -0.01307 D33 3.13675 0.00000 0.00004 0.00003 0.00007 3.13682 D34 3.13387 0.00000 0.00011 0.00006 0.00017 3.13404 D35 0.00065 0.00000 0.00008 0.00001 0.00009 0.00074 D36 0.01855 -0.00000 -0.00009 -0.00001 -0.00010 0.01845 D37 -3.13222 0.00000 -0.00012 0.00001 -0.00011 -3.13233 D38 -3.13042 -0.00000 -0.00005 0.00003 -0.00002 -3.13044 D39 0.00200 0.00000 -0.00009 0.00005 -0.00004 0.00196 D40 0.00200 0.00000 0.00009 0.00015 0.00025 0.00225 D41 -3.13144 0.00000 0.00006 0.00011 0.00017 -3.13128 D42 -0.02772 0.00000 0.00005 -0.00003 0.00002 -0.02769 D43 3.11477 0.00000 0.00002 -0.00004 -0.00002 3.11474 D44 3.12329 0.00000 0.00009 -0.00005 0.00004 3.12333 D45 -0.01741 0.00000 0.00005 -0.00006 -0.00001 -0.01742 D46 3.14092 -0.00000 -0.00020 -0.00021 -0.00041 3.14051 D47 -1.07301 -0.00000 -0.00020 -0.00021 -0.00041 -1.07342 D48 1.07066 -0.00000 -0.00020 -0.00021 -0.00041 1.07025 D49 3.09316 -0.00000 0.00004 -0.00003 0.00002 3.09318 D50 -0.02402 0.00000 0.00000 -0.00001 -0.00000 -0.02402 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000929 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-1.209684D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5366 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0979 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4746 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3765 -DE/DX = 0.0 ! ! R7 R(2,16) 2.8716 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4626 -DE/DX = 0.0 ! ! R9 R(3,16) 2.007 -DE/DX = 0.0 ! ! R10 R(3,17) 1.1085 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3728 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0806 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4187 -DE/DX = 0.0 ! ! R14 R(5,10) 1.3343 -DE/DX = 0.0 ! ! R15 R(6,7) 1.3943 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0853 -DE/DX = 0.0 ! ! R17 R(7,8) 1.083 -DE/DX = 0.0 ! ! R18 R(10,11) 1.4394 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0854 -DE/DX = 0.0 ! ! R20 R(11,13) 1.092 -DE/DX = 0.0 ! ! R21 R(11,14) 1.0918 -DE/DX = 0.0 ! ! R22 R(18,19) 1.2041 -DE/DX = 0.0 ! ! R23 R(18,20) 1.3308 -DE/DX = 0.0 ! ! R24 R(20,21) 0.9732 -DE/DX = 0.0 ! ! A1 A(2,1,18) 113.7046 -DE/DX = 0.0 ! ! A2 A(2,1,22) 111.3225 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.0394 -DE/DX = 0.0 ! ! A4 A(18,1,22) 109.2373 -DE/DX = 0.0 ! ! A5 A(18,1,23) 104.9319 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.2281 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.0775 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.7241 -DE/DX = 0.0 ! ! A9 A(1,2,16) 94.3413 -DE/DX = 0.0 ! ! A10 A(3,2,7) 118.0722 -DE/DX = 0.0 ! ! A11 A(7,2,16) 134.2058 -DE/DX = 0.0 ! ! A12 A(2,3,4) 119.0285 -DE/DX = 0.0 ! ! A13 A(2,3,17) 105.7072 -DE/DX = 0.0 ! ! A14 A(4,3,16) 107.5163 -DE/DX = 0.0 ! ! A15 A(4,3,17) 111.7638 -DE/DX = 0.0 ! ! A16 A(16,3,17) 101.1962 -DE/DX = 0.0 ! ! A17 A(3,4,5) 120.6471 -DE/DX = 0.0 ! ! A18 A(3,4,15) 117.1339 -DE/DX = 0.0 ! ! A19 A(5,4,15) 122.2182 -DE/DX = 0.0 ! ! A20 A(4,5,6) 118.0376 -DE/DX = 0.0 ! ! A21 A(4,5,10) 127.0294 -DE/DX = 0.0 ! ! A22 A(6,5,10) 114.9314 -DE/DX = 0.0 ! ! A23 A(5,6,7) 123.4464 -DE/DX = 0.0 ! ! A24 A(5,6,9) 116.9023 -DE/DX = 0.0 ! ! A25 A(7,6,9) 119.6492 -DE/DX = 0.0 ! ! A26 A(2,7,6) 120.742 -DE/DX = 0.0 ! ! A27 A(2,7,8) 120.3062 -DE/DX = 0.0 ! ! A28 A(6,7,8) 118.9518 -DE/DX = 0.0 ! ! A29 A(5,10,11) 118.8497 -DE/DX = 0.0 ! ! A30 A(10,11,12) 105.3542 -DE/DX = 0.0 ! ! A31 A(10,11,13) 110.4314 -DE/DX = 0.0 ! ! A32 A(10,11,14) 110.4377 -DE/DX = 0.0 ! ! A33 A(12,11,13) 109.8512 -DE/DX = 0.0 ! ! A34 A(12,11,14) 109.8969 -DE/DX = 0.0 ! ! A35 A(13,11,14) 110.7367 -DE/DX = 0.0 ! ! A36 A(1,18,19) 125.1068 -DE/DX = 0.0 ! ! A37 A(1,18,20) 110.0664 -DE/DX = 0.0 ! ! A38 A(19,18,20) 124.8107 -DE/DX = 0.0 ! ! A39 A(18,20,21) 108.9832 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 53.3123 -DE/DX = 0.0 ! ! D2 D(18,1,2,7) -122.5245 -DE/DX = 0.0 ! ! D3 D(18,1,2,16) 87.1328 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 177.2068 -DE/DX = 0.0 ! ! D5 D(22,1,2,7) 1.37 -DE/DX = 0.0 ! ! D6 D(22,1,2,16) -148.9727 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -64.0553 -DE/DX = 0.0 ! ! D8 D(23,1,2,7) 120.1079 -DE/DX = 0.0 ! ! D9 D(23,1,2,16) -30.2348 -DE/DX = 0.0 ! ! D10 D(2,1,18,19) -23.6218 -DE/DX = 0.0 ! ! D11 D(2,1,18,20) 157.7818 -DE/DX = 0.0 ! ! D12 D(22,1,18,19) -148.6394 -DE/DX = 0.0 ! ! D13 D(22,1,18,20) 32.7643 -DE/DX = 0.0 ! ! D14 D(23,1,18,19) 96.6701 -DE/DX = 0.0 ! ! D15 D(23,1,18,20) -81.9262 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -177.4 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) -50.7756 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -1.4131 -DE/DX = 0.0 ! ! D19 D(7,2,3,17) 125.2113 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) 177.6233 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -2.4285 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) 1.7062 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -178.3456 -DE/DX = 0.0 ! ! D24 D(16,2,7,6) -45.8713 -DE/DX = 0.0 ! ! D25 D(16,2,7,8) 134.0769 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 0.9635 -DE/DX = 0.0 ! ! D27 D(2,3,4,15) -179.3355 -DE/DX = 0.0 ! ! D28 D(16,3,4,5) 127.0603 -DE/DX = 0.0 ! ! D29 D(16,3,4,15) -53.2386 -DE/DX = 0.0 ! ! D30 D(17,3,4,5) -122.7432 -DE/DX = 0.0 ! ! D31 D(17,3,4,15) 56.9579 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -0.7572 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) 179.7226 -DE/DX = 0.0 ! ! D34 D(15,4,5,6) 179.5573 -DE/DX = 0.0 ! ! D35 D(15,4,5,10) 0.037 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 1.0627 -DE/DX = 0.0 ! ! D37 D(4,5,6,9) -179.4632 -DE/DX = 0.0 ! ! D38 D(10,5,6,7) -179.3597 -DE/DX = 0.0 ! ! D39 D(10,5,6,9) 0.1144 -DE/DX = 0.0 ! ! D40 D(4,5,10,11) 0.1146 -DE/DX = 0.0 ! ! D41 D(6,5,10,11) -179.4184 -DE/DX = 0.0 ! ! D42 D(5,6,7,2) -1.5882 -DE/DX = 0.0 ! ! D43 D(5,6,7,8) 178.463 -DE/DX = 0.0 ! ! D44 D(9,6,7,2) 178.9514 -DE/DX = 0.0 ! ! D45 D(9,6,7,8) -0.9975 -DE/DX = 0.0 ! ! D46 D(5,10,11,12) 179.9613 -DE/DX = 0.0 ! ! D47 D(5,10,11,13) -61.4789 -DE/DX = 0.0 ! ! D48 D(5,10,11,14) 61.3441 -DE/DX = 0.0 ! ! D49 D(1,18,20,21) 177.225 -DE/DX = 0.0 ! ! D50 D(19,18,20,21) -1.3763 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180703 -0.005389 0.008794 2 6 0 -0.167406 0.044462 1.496080 3 6 0 1.108333 -0.063399 2.227774 4 6 0 1.089398 -0.069403 3.690220 5 6 0 -0.098163 0.004027 4.375001 6 6 0 -1.296922 0.101868 3.622525 7 6 0 -1.331163 0.105576 2.228679 8 1 0 -2.290004 0.158265 1.727968 9 1 0 -2.224273 0.167885 4.182554 10 8 0 -0.263669 0.003020 5.699000 11 6 0 0.898539 -0.080179 6.544169 12 1 0 0.516874 -0.063662 7.560092 13 1 0 1.434433 -1.014539 6.364513 14 1 0 1.552414 0.778452 6.378870 15 1 0 2.042284 -0.138562 4.195159 16 35 0 2.365710 1.388720 1.645882 17 1 0 1.613397 -0.961809 1.819560 18 6 0 0.532812 -1.234920 -0.574480 19 8 0 1.386402 -1.871551 -0.012487 20 8 0 0.091373 -1.477375 -1.806244 21 1 0 0.583999 -2.230557 -2.176546 22 1 0 -1.196808 0.037497 -0.379656 23 1 0 0.360918 0.857068 -0.401405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488181 0.000000 3 C 2.566876 1.474625 0.000000 4 C 3.894888 2.531160 1.462581 0.000000 5 C 4.366998 2.880038 2.463892 1.372814 0.000000 6 C 3.783715 2.408499 2.785300 2.393416 1.418738 7 C 2.502751 1.376505 2.445341 2.832991 2.477358 8 H 2.726076 2.138257 3.442039 3.914412 3.440166 9 H 4.650427 3.385716 3.870519 3.358439 2.141082 10 O 5.690817 4.204226 3.733123 2.423063 1.334303 11 C 6.624310 5.160908 4.321523 2.860344 2.388680 12 H 7.583674 6.103455 5.365020 3.911998 3.244634 13 H 6.634924 5.233451 4.257184 2.857302 2.710070 14 H 6.648005 5.228591 4.258817 2.856936 2.709175 15 H 4.741842 3.493030 2.179110 1.080620 2.152716 16 Br 3.332839 2.871611 2.007049 2.816809 3.928885 17 H 2.722574 2.070865 1.108544 2.137833 3.223748 18 C 1.536574 2.532656 3.091329 4.455994 5.141059 19 O 2.436972 2.891573 2.892318 4.128678 4.997176 20 O 2.352686 3.645312 4.393955 5.761038 6.359109 21 H 3.211207 4.385031 4.936551 6.272556 6.955680 22 H 1.088670 2.139651 3.481745 4.669268 4.880053 23 H 1.097930 2.130706 2.884176 4.257984 4.873653 6 7 8 9 10 6 C 0.000000 7 C 1.394272 0.000000 8 H 2.139799 1.082988 0.000000 9 H 1.085344 2.149222 2.455484 0.000000 10 O 2.321449 3.632242 4.460854 2.484101 0.000000 11 C 3.659124 4.861021 5.780956 3.923100 1.439431 12 H 4.338397 5.645161 6.476224 4.356061 2.019247 13 H 4.028047 5.099833 6.061720 4.420996 2.088512 14 H 4.021681 5.098222 6.064627 4.411345 2.088464 15 H 3.396471 3.912390 4.994383 4.277567 2.756629 16 Br 4.356372 3.956385 4.816267 5.384523 5.026089 17 H 3.584975 3.158658 4.061957 4.646252 4.416370 18 C 4.769673 3.623401 3.900068 5.674395 6.443868 19 O 4.930306 4.039432 4.545910 5.898698 6.233604 20 O 5.821761 4.561792 4.564749 6.628333 7.658088 21 H 6.527426 5.341476 5.404775 7.353711 8.229922 22 H 4.003951 2.612681 2.377340 4.678295 6.149959 23 H 4.417100 3.216399 3.471303 5.307623 6.191482 11 12 13 14 15 11 C 0.000000 12 H 1.085375 0.000000 13 H 1.092010 1.781990 0.000000 14 H 1.091844 1.782353 1.796925 0.000000 15 H 2.613314 3.695302 2.417212 2.418570 0.000000 16 Br 5.320101 6.364392 5.376654 4.840977 2.989316 17 H 4.859035 5.912929 4.548781 4.880526 2.550520 18 C 7.220966 8.218477 7.000794 7.310427 5.121520 19 O 6.814452 7.833804 6.434509 6.920948 4.597577 20 O 8.504885 9.481977 8.293329 8.615074 6.450994 21 H 8.987432 9.975071 8.669004 9.120697 6.863065 22 H 7.234894 8.123210 7.315329 7.333821 5.608178 23 H 7.029116 8.016078 7.101620 6.884619 4.994665 16 17 18 19 20 16 Br 0.000000 17 H 2.474091 0.000000 18 C 3.895255 2.640773 0.000000 19 O 3.786634 2.058046 1.204056 0.000000 20 O 5.030337 3.965958 1.330750 2.247230 0.000000 21 H 5.557393 4.317203 1.886936 2.335784 0.973184 22 H 4.315107 3.705728 2.156059 3.232995 2.447325 23 H 2.914315 3.132045 2.106162 2.940789 2.737855 21 22 23 21 H 0.000000 22 H 3.397669 0.000000 23 H 3.568518 1.760307 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 -2.020879 -0.854794 0.757670 2 6 0 -0.546674 -0.841266 0.554651 3 6 0 0.070065 0.176210 -0.316496 4 6 0 1.513950 0.133400 -0.545634 5 6 0 2.284072 -0.849893 0.024161 6 6 0 1.639952 -1.806769 0.850183 7 6 0 0.267187 -1.811529 1.094082 8 1 0 -0.151866 -2.591942 1.717150 9 1 0 2.267547 -2.570465 1.298363 10 8 0 3.602356 -1.012608 -0.102395 11 6 0 4.342654 -0.080651 -0.911948 12 1 0 5.374627 -0.413196 -0.862079 13 1 0 3.992546 -0.111865 -1.945842 14 1 0 4.257558 0.929058 -0.505290 15 1 0 1.935216 0.900035 -1.180098 16 35 0 -0.382927 2.017685 0.340784 17 1 0 -0.498260 0.141297 -1.267630 18 6 0 -2.824527 -0.883195 -0.551682 19 8 0 -2.421976 -0.499732 -1.619699 20 8 0 -4.044220 -1.366306 -0.328415 21 1 0 -4.553259 -1.336219 -1.157306 22 1 0 -2.326517 -1.690899 1.384342 23 1 0 -2.339231 0.065319 1.265108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8079086 0.3891925 0.3006630 ********************************************************************** 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 -- -482.97715 -62.63096 -56.45166 -56.44655 -56.44642 Alpha occ. eigenvalues -- -19.32366 -19.32250 -19.27509 -10.46989 -10.42664 Alpha occ. eigenvalues -- -10.41410 -10.41244 -10.40347 -10.38272 -10.37372 Alpha occ. eigenvalues -- -10.36410 -10.36158 -8.84885 -6.68230 -6.66619 Alpha occ. eigenvalues -- -6.66566 -2.79196 -2.78764 -2.78720 -2.77444 Alpha occ. eigenvalues -- -2.77443 -1.27030 -1.24248 -1.18415 -1.06955 Alpha occ. eigenvalues -- -0.98598 -0.97739 -0.91912 -0.90285 -0.85977 Alpha occ. eigenvalues -- -0.81652 -0.79074 -0.76132 -0.70621 -0.69253 Alpha occ. eigenvalues -- -0.66842 -0.65732 -0.65273 -0.64004 -0.63080 Alpha occ. eigenvalues -- -0.62178 -0.61406 -0.59347 -0.58220 -0.56450 Alpha occ. eigenvalues -- -0.55697 -0.55026 -0.54378 -0.53299 -0.50138 Alpha occ. eigenvalues -- -0.48877 -0.48190 -0.45051 -0.44723 -0.43491 Alpha occ. eigenvalues -- -0.41425 Alpha virt. eigenvalues -- -0.31246 -0.19162 -0.17565 -0.15434 -0.12682 Alpha virt. eigenvalues -- -0.11032 -0.10834 -0.09942 -0.08988 -0.08614 Alpha virt. eigenvalues -- -0.08282 -0.07644 -0.06459 -0.06252 -0.05932 Alpha virt. eigenvalues -- -0.04819 -0.04310 -0.04116 -0.03837 -0.02968 Alpha virt. eigenvalues -- -0.02686 -0.02295 -0.01813 -0.01469 -0.01100 Alpha virt. eigenvalues -- -0.00128 0.00038 0.00530 0.01028 0.01346 Alpha virt. eigenvalues -- 0.02042 0.02591 0.03107 0.03715 0.03882 Alpha virt. eigenvalues -- 0.03960 0.04780 0.05100 0.05531 0.06364 Alpha virt. eigenvalues -- 0.06789 0.07003 0.07413 0.08147 0.08192 Alpha virt. eigenvalues -- 0.09091 0.09844 0.09933 0.10639 0.10888 Alpha virt. eigenvalues -- 0.11086 0.11286 0.12089 0.12820 0.13625 Alpha virt. eigenvalues -- 0.13692 0.14242 0.14709 0.15285 0.15908 Alpha virt. eigenvalues -- 0.16638 0.16710 0.17505 0.17992 0.18639 Alpha virt. eigenvalues -- 0.19273 0.19816 0.20370 0.21005 0.21038 Alpha virt. eigenvalues -- 0.22282 0.22718 0.22954 0.23410 0.24589 Alpha virt. eigenvalues -- 0.25097 0.25922 0.26523 0.28058 0.29049 Alpha virt. eigenvalues -- 0.30316 0.30880 0.31251 0.32442 0.32957 Alpha virt. eigenvalues -- 0.33915 0.34563 0.35269 0.36418 0.36997 Alpha virt. eigenvalues -- 0.37323 0.38402 0.39408 0.39790 0.40501 Alpha virt. eigenvalues -- 0.41190 0.41324 0.42244 0.43248 0.43940 Alpha virt. eigenvalues -- 0.45199 0.45468 0.46523 0.47374 0.48377 Alpha virt. eigenvalues -- 0.49121 0.50045 0.50292 0.51017 0.51138 Alpha virt. eigenvalues -- 0.52028 0.53175 0.53767 0.54834 0.55063 Alpha virt. eigenvalues -- 0.56387 0.57127 0.58701 0.59367 0.60003 Alpha virt. eigenvalues -- 0.60775 0.61363 0.62847 0.63247 0.64824 Alpha virt. eigenvalues -- 0.65030 0.66304 0.67412 0.67712 0.68360 Alpha virt. eigenvalues -- 0.69498 0.70614 0.71845 0.73079 0.74090 Alpha virt. eigenvalues -- 0.76378 0.77061 0.79808 0.81921 0.83485 Alpha virt. eigenvalues -- 0.84881 0.85376 0.87153 0.88819 0.89803 Alpha virt. eigenvalues -- 0.90526 0.91755 0.93074 0.94434 0.95309 Alpha virt. eigenvalues -- 0.96623 0.98347 0.99330 0.99752 1.01298 Alpha virt. eigenvalues -- 1.01878 1.02752 1.03110 1.04460 1.06436 Alpha virt. eigenvalues -- 1.07708 1.08730 1.09938 1.11221 1.12953 Alpha virt. eigenvalues -- 1.13851 1.14857 1.15555 1.17185 1.18328 Alpha virt. eigenvalues -- 1.19124 1.20683 1.21330 1.22853 1.24974 Alpha virt. eigenvalues -- 1.25128 1.26212 1.29829 1.31642 1.34848 Alpha virt. eigenvalues -- 1.37471 1.38284 1.39291 1.42018 1.42456 Alpha virt. eigenvalues -- 1.44561 1.45220 1.47760 1.48950 1.49539 Alpha virt. eigenvalues -- 1.51401 1.54977 1.56101 1.57973 1.59595 Alpha virt. eigenvalues -- 1.63304 1.64465 1.65636 1.66948 1.68648 Alpha virt. eigenvalues -- 1.72590 1.73884 1.74860 1.75112 1.76776 Alpha virt. eigenvalues -- 1.78491 1.80118 1.82099 1.83173 1.83455 Alpha virt. eigenvalues -- 1.85582 1.87374 1.88271 1.89124 1.97094 Alpha virt. eigenvalues -- 1.98553 2.00170 2.01250 2.02260 2.04628 Alpha virt. eigenvalues -- 2.05496 2.05953 2.06896 2.10202 2.11539 Alpha virt. eigenvalues -- 2.15684 2.16519 2.16830 2.18803 2.21832 Alpha virt. eigenvalues -- 2.23701 2.25629 2.26677 2.27525 2.28876 Alpha virt. eigenvalues -- 2.35986 2.36657 2.39097 2.41741 2.46601 Alpha virt. eigenvalues -- 2.47136 2.48253 2.49098 2.51965 2.55543 Alpha virt. eigenvalues -- 2.57016 2.59647 2.64369 2.65885 2.67593 Alpha virt. eigenvalues -- 2.68021 2.68863 2.70587 2.74300 2.77458 Alpha virt. eigenvalues -- 2.79213 2.79603 2.82328 2.86117 2.86764 Alpha virt. eigenvalues -- 2.88230 2.90794 2.95071 2.96997 2.99101 Alpha virt. eigenvalues -- 2.99846 3.02808 3.05284 3.06206 3.07962 Alpha virt. eigenvalues -- 3.09124 3.11104 3.13505 3.14632 3.17763 Alpha virt. eigenvalues -- 3.19085 3.21136 3.21638 3.22532 3.24865 Alpha virt. eigenvalues -- 3.26289 3.27793 3.28706 3.31992 3.33915 Alpha virt. eigenvalues -- 3.36020 3.37706 3.38165 3.38640 3.39288 Alpha virt. eigenvalues -- 3.41844 3.42556 3.43223 3.44814 3.45498 Alpha virt. eigenvalues -- 3.47639 3.50156 3.52524 3.55148 3.56468 Alpha virt. eigenvalues -- 3.58285 3.59068 3.59648 3.60847 3.67485 Alpha virt. eigenvalues -- 3.69542 3.72441 3.74666 3.76639 3.78938 Alpha virt. eigenvalues -- 3.80110 3.82424 3.87275 3.91625 3.95280 Alpha virt. eigenvalues -- 3.99512 4.03754 4.08976 4.12871 4.21868 Alpha virt. eigenvalues -- 4.26536 4.29398 4.45341 4.56268 4.66898 Alpha virt. eigenvalues -- 4.84861 4.88313 4.92190 4.96659 5.11558 Alpha virt. eigenvalues -- 5.31774 5.32966 5.66636 5.76287 5.98562 Alpha virt. eigenvalues -- 6.10182 6.12723 6.18190 6.22947 6.26418 Alpha virt. eigenvalues -- 6.61468 6.67323 6.74692 6.77633 6.82106 Alpha virt. eigenvalues -- 6.82664 6.86384 6.88292 6.92243 6.95277 Alpha virt. eigenvalues -- 7.00405 7.07914 7.15163 7.21341 7.28205 Alpha virt. eigenvalues -- 7.36522 7.44904 7.52305 7.63630 23.50446 Alpha virt. eigenvalues -- 23.71071 23.77196 23.82434 23.85514 23.88809 Alpha virt. eigenvalues -- 23.91777 23.97020 24.03752 47.98043 49.78634 Alpha virt. eigenvalues -- 49.86036 49.89421 289.65006 289.72131 289.86635 Alpha virt. eigenvalues -- 1020.82498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.595412 -1.101759 -0.567408 0.912906 -0.321210 0.420346 2 C -1.101759 8.560061 -2.098574 0.725533 -1.102334 0.497834 3 C -0.567408 -2.098574 14.810823 -5.599524 0.282099 -0.349178 4 C 0.912906 0.725533 -5.599524 12.807362 -0.980587 -0.770660 5 C -0.321210 -1.102334 0.282099 -0.980587 7.426804 -0.824750 6 C 0.420346 0.497834 -0.349178 -0.770660 -0.824750 9.036372 7 C -1.196935 -0.596278 -0.130162 -1.845925 1.219817 -2.012073 8 H 0.000008 -0.036294 -0.004610 0.009848 0.014272 -0.013178 9 H 0.004732 0.016084 -0.013781 0.035518 -0.052407 0.439433 10 O -0.002398 -0.029552 -0.014084 0.194953 0.463082 -0.663195 11 C 0.000147 0.019920 -0.159885 -0.077169 -0.059365 0.064322 12 H -0.000018 -0.000438 0.000189 -0.004973 0.013963 -0.003726 13 H 0.000026 0.001706 0.005267 0.023660 -0.037644 0.005002 14 H 0.000036 -0.002466 0.017918 -0.002163 -0.023174 0.012455 15 H 0.000818 0.004147 0.011176 0.417598 -0.069177 -0.003998 16 Br -0.114702 0.171803 -0.134474 0.108691 0.051071 -0.002107 17 H 0.032949 -0.033507 0.379408 0.027820 -0.047962 0.023360 18 C -0.067755 0.100426 0.292323 -0.232437 -0.011352 -0.011026 19 O -0.008856 -0.018802 0.068107 -0.052665 0.002076 0.022887 20 O -0.039899 0.051472 -0.037277 0.002779 0.000688 -0.004532 21 H 0.002275 -0.016229 0.007229 -0.000672 -0.000044 0.000286 22 H 0.453168 -0.153506 0.035640 -0.005955 0.002283 0.020900 23 H 0.372742 0.073146 -0.054773 -0.019244 -0.004411 0.001525 7 8 9 10 11 12 1 C -1.196935 0.000008 0.004732 -0.002398 0.000147 -0.000018 2 C -0.596278 -0.036294 0.016084 -0.029552 0.019920 -0.000438 3 C -0.130162 -0.004610 -0.013781 -0.014084 -0.159885 0.000189 4 C -1.845925 0.009848 0.035518 0.194953 -0.077169 -0.004973 5 C 1.219817 0.014272 -0.052407 0.463082 -0.059365 0.013963 6 C -2.012073 -0.013178 0.439433 -0.663195 0.064322 -0.003726 7 C 10.610548 0.377493 -0.081280 0.019322 0.059361 0.000435 8 H 0.377493 0.511239 -0.004858 -0.000323 0.000039 -0.000000 9 H -0.081280 -0.004858 0.481077 0.008111 -0.001677 -0.000037 10 O 0.019322 -0.000323 0.008111 8.321352 0.213455 -0.037802 11 C 0.059361 0.000039 -0.001677 0.213455 4.887922 0.411141 12 H 0.000435 -0.000000 -0.000037 -0.037802 0.411141 0.486108 13 H -0.001979 -0.000001 0.000082 -0.027283 0.403512 -0.020713 14 H -0.000583 -0.000001 0.000084 -0.027578 0.401565 -0.020493 15 H -0.001727 0.000058 -0.000168 -0.007694 -0.000589 -0.000022 16 Br 0.049710 0.000343 -0.000305 -0.000059 -0.000020 -0.000109 17 H -0.053603 -0.000225 0.000037 -0.000004 -0.000532 -0.000000 18 C 0.016976 -0.001898 0.000353 -0.000095 -0.000912 0.000002 19 O 0.010057 0.000080 -0.000014 0.000028 -0.000360 0.000000 20 O -0.008991 -0.000117 -0.000000 0.000001 0.000010 0.000000 21 H 0.000648 0.000001 0.000000 -0.000000 -0.000001 0.000000 22 H 0.000138 0.004804 -0.000036 -0.000000 -0.000024 0.000000 23 H 0.022715 0.000132 0.000006 -0.000009 -0.000013 0.000000 13 14 15 16 17 18 1 C 0.000026 0.000036 0.000818 -0.114702 0.032949 -0.067755 2 C 0.001706 -0.002466 0.004147 0.171803 -0.033507 0.100426 3 C 0.005267 0.017918 0.011176 -0.134474 0.379408 0.292323 4 C 0.023660 -0.002163 0.417598 0.108691 0.027820 -0.232437 5 C -0.037644 -0.023174 -0.069177 0.051071 -0.047962 -0.011352 6 C 0.005002 0.012455 -0.003998 -0.002107 0.023360 -0.011026 7 C -0.001979 -0.000583 -0.001727 0.049710 -0.053603 0.016976 8 H -0.000001 -0.000001 0.000058 0.000343 -0.000225 -0.001898 9 H 0.000082 0.000084 -0.000168 -0.000305 0.000037 0.000353 10 O -0.027283 -0.027578 -0.007694 -0.000059 -0.000004 -0.000095 11 C 0.403512 0.401565 -0.000589 -0.000020 -0.000532 -0.000912 12 H -0.020713 -0.020493 -0.000022 -0.000109 -0.000000 0.000002 13 H 0.526923 -0.040096 0.000582 0.000696 -0.000022 -0.000017 14 H -0.040096 0.523955 -0.000452 -0.000496 0.000037 -0.000004 15 H 0.000582 -0.000452 0.488824 -0.002535 -0.004498 0.000619 16 Br 0.000696 -0.000496 -0.002535 34.790819 -0.033760 0.033960 17 H -0.000022 0.000037 -0.004498 -0.033760 0.435486 -0.009856 18 C -0.000017 -0.000004 0.000619 0.033960 -0.009856 4.825662 19 O -0.000000 -0.000001 0.000029 -0.002080 0.016352 0.386070 20 O 0.000000 -0.000000 -0.000003 0.000488 0.000659 0.310563 21 H 0.000000 -0.000000 0.000000 0.000006 -0.000068 -0.007716 22 H 0.000000 0.000000 0.000014 0.001480 -0.000431 -0.002778 23 H -0.000000 0.000000 -0.000014 0.009328 0.000890 -0.053818 19 20 21 22 23 1 C -0.008856 -0.039899 0.002275 0.453168 0.372742 2 C -0.018802 0.051472 -0.016229 -0.153506 0.073146 3 C 0.068107 -0.037277 0.007229 0.035640 -0.054773 4 C -0.052665 0.002779 -0.000672 -0.005955 -0.019244 5 C 0.002076 0.000688 -0.000044 0.002283 -0.004411 6 C 0.022887 -0.004532 0.000286 0.020900 0.001525 7 C 0.010057 -0.008991 0.000648 0.000138 0.022715 8 H 0.000080 -0.000117 0.000001 0.004804 0.000132 9 H -0.000014 -0.000000 0.000000 -0.000036 0.000006 10 O 0.000028 0.000001 -0.000000 -0.000000 -0.000009 11 C -0.000360 0.000010 -0.000001 -0.000024 -0.000013 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H -0.000000 0.000000 0.000000 0.000000 -0.000000 14 H -0.000001 -0.000000 -0.000000 0.000000 0.000000 15 H 0.000029 -0.000003 0.000000 0.000014 -0.000014 16 Br -0.002080 0.000488 0.000006 0.001480 0.009328 17 H 0.016352 0.000659 -0.000068 -0.000431 0.000890 18 C 0.386070 0.310563 -0.007716 -0.002778 -0.053818 19 O 8.065346 -0.076581 0.024430 0.000960 -0.005865 20 O -0.076581 7.877618 0.271989 -0.002604 -0.000086 21 H 0.024430 0.271989 0.391635 0.000309 -0.000259 22 H 0.000960 -0.002604 0.000309 0.494578 -0.022570 23 H -0.005865 -0.000086 -0.000259 -0.022570 0.467980 Mulliken charges: 1 1 C -0.374625 2 C 0.967609 3 C -0.746449 4 C 0.325305 5 C 0.058260 6 C 0.113702 7 C -0.457683 8 H 0.143187 9 H 0.169048 10 O -0.410227 11 C -0.160849 12 H 0.176494 13 H 0.160297 14 H 0.161456 15 H 0.167011 16 Br 0.072250 17 H 0.267471 18 C 0.432710 19 O -0.431197 20 O -0.346175 21 H 0.326180 22 H 0.173628 23 H 0.212597 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011601 2 C 0.967609 3 C -0.478978 4 C 0.492317 5 C 0.058260 6 C 0.282750 7 C -0.314496 10 O -0.410227 11 C 0.337398 16 Br 0.072250 18 C 0.432710 19 O -0.431197 20 O -0.019996 Electronic spatial extent (au): = 3551.2470 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9491 Y= -3.4838 Z= 0.5834 Tot= 4.0344 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2599 YY= -72.9021 ZZ= -80.8643 XY= 3.7821 XZ= -3.7979 YZ= -4.7215 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.4156 YY= -7.2267 ZZ= -15.1889 XY= 3.7821 XZ= -3.7979 YZ= -4.7215 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7587 YYY= 41.5703 ZZZ= 7.5063 XYY= -8.8962 XXY= -2.3513 XXZ= -48.2020 XZZ= -2.4257 YZZ= 7.7342 YYZ= 17.3775 XYZ= -15.6242 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1939.4833 YYYY= -880.8677 ZZZZ= -388.5372 XXXY= 108.5823 XXXZ= 48.1805 YYYX= -34.2451 YYYZ= 0.2539 ZZZX= -8.7918 ZZZY= 9.7350 XXYY= -600.2237 XXZZ= -469.6321 YYZZ= -198.8879 XXYZ= 44.8235 YYXZ= 25.7986 ZZXY= 4.6553 N-N= 1.102700108403D+03 E-N=-9.681317843433D+03 KE= 3.143649274771D+03 B after Tr= -0.561043 -0.043619 0.174645 Rot= 0.998394 -0.010443 -0.013209 -0.054098 Ang= -6.50 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 O,5,B9,4,A8,3,D7,0 C,10,B10,5,A9,4,D8,0 H,11,B11,10,A10,5,D9,0 H,11,B12,10,A11,5,D10,0 H,11,B13,10,A12,5,D11,0 H,4,B14,5,A13,6,D12,0 Br,3,B15,4,A14,5,D13,0 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=1.48818082 B2=1.47462533 B3=1.46258071 B4=1.37281385 B5=1.41873766 B6=1.37650518 B7=1.08298791 B8=1.08534372 B9=1.33430329 B10=1.43943081 B11=1.08537518 B12=1.09201035 B13=1.09184449 B14=1.08061958 B15=2.00704905 B16=1.10854363 B17=1.53657393 B18=1.20405592 B19=1.33075001 B20=0.97318408 B21=1.08867018 B22=1.09792971 A1=120.07751606 A2=119.02847061 A3=120.64714168 A4=118.03764885 A5=118.07216543 A6=120.30616723 A7=119.64924211 A8=127.02939591 A9=118.84969129 A10=105.35415175 A11=110.43138703 A12=110.4377129 A13=122.21820696 A14=107.51634377 A15=111.7637841 A16=113.70458208 A17=125.10684507 A18=110.06639856 A19=108.983164 A20=111.32251725 A21=110.03936403 D1=-177.40002375 D2=0.96346287 D3=-0.75718956 D4=-1.41311619 D5=-178.34563452 D6=178.95142315 D7=179.72257829 D8=0.11464129 D9=179.96134439 D10=-61.47885533 D11=61.34407051 D12=179.55727764 D13=127.06030182 D14=-122.74316165 D15=53.31228369 D16=-23.62184762 D17=157.78184835 D18=177.2250466 D19=177.20680965 D20=-64.05531362 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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 2\\1,1\C,-0.1807031971,-0.0 053891182,0.0087940442\C,-0.1674061658,0.0444617476,1.4960802459\C,1.1 083328283,-0.0633991791,2.2277741142\C,1.0893981554,-0.0694029528,3.69 02199304\C,-0.0981625053,0.0040268136,4.3750013605\C,-1.2969216441,0.1 018680696,3.6225253444\C,-1.331163142,0.1055758225,2.2286792317\H,-2.2 900037411,0.1582654725,1.7279684095\H,-2.2242730968,0.1678854324,4.182 5538964\O,-0.2636694661,0.0030195403,5.698999742\C,0.898538562,-0.0801 790031,6.544169292\H,0.5168739335,-0.0636616988,7.5600918156\H,1.43443 27194,-1.0145385731,6.3645133414\H,1.5524144988,0.7784518238,6.3788703 121\H,2.0422842382,-0.138562129,4.1951593368\Br,2.3657102937,1.3887197 83,1.6458820891\H,1.6133968872,-0.9618093475,1.8195603778\C,0.53281247 84,-1.234919884,-0.5744802698\O,1.3864018968,-1.8715507013,-0.01248652 22\O,0.0913725045,-1.4773748251,-1.8062440253\H,0.5839987746,-2.230556 9166,-2.1765457223\H,-1.1968083694,0.0374973404,-0.3796564598\H,0.3609 177871,0.8570683476,-0.4014052659\\Version=ES64L-G16RevC.01\State=1-A\ HF=-3148.6811312\RMSD=2.458e-09\RMSF=1.101e-05\Dipole=-1.3400292,-0.41 57484,0.742198\Quadrupole=-4.3009275,-12.4275009,16.7284284,1.4315831, 2.2073204,3.4572159\PG=C01 [X(C9H10Br1O3)]\\@ The archive entry for this job was punched. ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 7 hours 24 minutes 8.1 seconds. Elapsed time: 0 days 0 hours 27 minutes 59.7 seconds. File lengths (MBytes): RWF= 118 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sun May 18 11:48:28 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-1704971/262041/Gau-394145.chk" ----------------------------------------------------------------- C9H10O3Br(+1) bromination 4′-methoxyphenylacetic acid arenium 2 ----------------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1807031971,-0.0053891182,0.0087940442 C,0,-0.1674061658,0.0444617476,1.4960802459 C,0,1.1083328283,-0.0633991791,2.2277741142 C,0,1.0893981554,-0.0694029528,3.6902199304 C,0,-0.0981625053,0.0040268136,4.3750013605 C,0,-1.2969216441,0.1018680696,3.6225253444 C,0,-1.331163142,0.1055758225,2.2286792317 H,0,-2.2900037411,0.1582654725,1.7279684095 H,0,-2.2242730968,0.1678854324,4.1825538964 O,0,-0.2636694661,0.0030195403,5.698999742 C,0,0.898538562,-0.0801790031,6.544169292 H,0,0.5168739335,-0.0636616988,7.5600918156 H,0,1.4344327194,-1.0145385731,6.3645133414 H,0,1.5524144988,0.7784518238,6.3788703121 H,0,2.0422842382,-0.138562129,4.1951593368 Br,0,2.3657102937,1.388719783,1.6458820891 H,0,1.6133968872,-0.9618093475,1.8195603778 C,0,0.5328124784,-1.234919884,-0.5744802698 O,0,1.3864018968,-1.8715507013,-0.0124865222 O,0,0.0913725045,-1.4773748251,-1.8062440253 H,0,0.5839987746,-2.2305569166,-2.1765457223 H,0,-1.1968083694,0.0374973404,-0.3796564598 H,0,0.3609177871,0.8570683476,-0.4014052659 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.5366 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0979 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4746 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3765 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.8716 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4626 calculate D2E/DX2 analytically ! ! R9 R(3,16) 2.007 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.1085 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3728 calculate D2E/DX2 analytically ! ! R12 R(4,15) 1.0806 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4187 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.3343 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.3943 calculate D2E/DX2 analytically ! ! R16 R(6,9) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.083 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.4394 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0854 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.092 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.0918 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.2041 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.3308 calculate D2E/DX2 analytically ! ! R24 R(20,21) 0.9732 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 113.7046 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 111.3225 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 110.0394 calculate D2E/DX2 analytically ! ! A4 A(18,1,22) 109.2373 calculate D2E/DX2 analytically ! ! A5 A(18,1,23) 104.9319 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 107.2281 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.0775 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.7241 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 94.3413 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 118.0722 calculate D2E/DX2 analytically ! ! A11 A(7,2,16) 134.2058 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 119.0285 calculate D2E/DX2 analytically ! ! A13 A(2,3,17) 105.7072 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 107.5163 calculate D2E/DX2 analytically ! ! A15 A(4,3,17) 111.7638 calculate D2E/DX2 analytically ! ! A16 A(16,3,17) 101.1962 calculate D2E/DX2 analytically ! ! A17 A(3,4,5) 120.6471 calculate D2E/DX2 analytically ! ! A18 A(3,4,15) 117.1339 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 122.2182 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 118.0376 calculate D2E/DX2 analytically ! ! A21 A(4,5,10) 127.0294 calculate D2E/DX2 analytically ! ! A22 A(6,5,10) 114.9314 calculate D2E/DX2 analytically ! ! A23 A(5,6,7) 123.4464 calculate D2E/DX2 analytically ! ! A24 A(5,6,9) 116.9023 calculate D2E/DX2 analytically ! ! A25 A(7,6,9) 119.6492 calculate D2E/DX2 analytically ! ! A26 A(2,7,6) 120.742 calculate D2E/DX2 analytically ! ! A27 A(2,7,8) 120.3062 calculate D2E/DX2 analytically ! ! A28 A(6,7,8) 118.9518 calculate D2E/DX2 analytically ! ! A29 A(5,10,11) 118.8497 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 105.3542 calculate D2E/DX2 analytically ! ! A31 A(10,11,13) 110.4314 calculate D2E/DX2 analytically ! ! A32 A(10,11,14) 110.4377 calculate D2E/DX2 analytically ! ! A33 A(12,11,13) 109.8512 calculate D2E/DX2 analytically ! ! A34 A(12,11,14) 109.8969 calculate D2E/DX2 analytically ! ! A35 A(13,11,14) 110.7367 calculate D2E/DX2 analytically ! ! A36 A(1,18,19) 125.1068 calculate D2E/DX2 analytically ! ! A37 A(1,18,20) 110.0664 calculate D2E/DX2 analytically ! ! A38 A(19,18,20) 124.8107 calculate D2E/DX2 analytically ! ! A39 A(18,20,21) 108.9832 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 53.3123 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,7) -122.5245 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,16) 87.1328 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 177.2068 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,7) 1.37 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,16) -148.9727 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) -64.0553 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,7) 120.1079 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,16) -30.2348 calculate D2E/DX2 analytically ! ! D10 D(2,1,18,19) -23.6218 calculate D2E/DX2 analytically ! ! D11 D(2,1,18,20) 157.7818 calculate D2E/DX2 analytically ! ! D12 D(22,1,18,19) -148.6394 calculate D2E/DX2 analytically ! ! D13 D(22,1,18,20) 32.7643 calculate D2E/DX2 analytically ! ! D14 D(23,1,18,19) 96.6701 calculate D2E/DX2 analytically ! ! D15 D(23,1,18,20) -81.9262 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -177.4 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,17) -50.7756 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -1.4131 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,17) 125.2113 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) 177.6233 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,8) -2.4285 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,6) 1.7062 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) -178.3456 calculate D2E/DX2 analytically ! ! D24 D(16,2,7,6) -45.8713 calculate D2E/DX2 analytically ! ! D25 D(16,2,7,8) 134.0769 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 0.9635 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,15) -179.3355 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,5) 127.0603 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,15) -53.2386 calculate D2E/DX2 analytically ! ! D30 D(17,3,4,5) -122.7432 calculate D2E/DX2 analytically ! ! D31 D(17,3,4,15) 56.9579 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) -0.7572 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,10) 179.7226 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,6) 179.5573 calculate D2E/DX2 analytically ! ! D35 D(15,4,5,10) 0.037 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) 1.0627 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,9) -179.4632 calculate D2E/DX2 analytically ! ! D38 D(10,5,6,7) -179.3597 calculate D2E/DX2 analytically ! ! D39 D(10,5,6,9) 0.1144 calculate D2E/DX2 analytically ! ! D40 D(4,5,10,11) 0.1146 calculate D2E/DX2 analytically ! ! D41 D(6,5,10,11) -179.4184 calculate D2E/DX2 analytically ! ! D42 D(5,6,7,2) -1.5882 calculate D2E/DX2 analytically ! ! D43 D(5,6,7,8) 178.463 calculate D2E/DX2 analytically ! ! D44 D(9,6,7,2) 178.9514 calculate D2E/DX2 analytically ! ! D45 D(9,6,7,8) -0.9975 calculate D2E/DX2 analytically ! ! D46 D(5,10,11,12) 179.9613 calculate D2E/DX2 analytically ! ! D47 D(5,10,11,13) -61.4789 calculate D2E/DX2 analytically ! ! D48 D(5,10,11,14) 61.3441 calculate D2E/DX2 analytically ! ! D49 D(1,18,20,21) 177.225 calculate D2E/DX2 analytically ! ! D50 D(19,18,20,21) -1.3763 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 -0.180703 -0.005389 0.008794 2 6 0 -0.167406 0.044462 1.496080 3 6 0 1.108333 -0.063399 2.227774 4 6 0 1.089398 -0.069403 3.690220 5 6 0 -0.098163 0.004027 4.375001 6 6 0 -1.296922 0.101868 3.622525 7 6 0 -1.331163 0.105576 2.228679 8 1 0 -2.290004 0.158265 1.727968 9 1 0 -2.224273 0.167885 4.182554 10 8 0 -0.263669 0.003020 5.699000 11 6 0 0.898539 -0.080179 6.544169 12 1 0 0.516874 -0.063662 7.560092 13 1 0 1.434433 -1.014539 6.364513 14 1 0 1.552414 0.778452 6.378870 15 1 0 2.042284 -0.138562 4.195159 16 35 0 2.365710 1.388720 1.645882 17 1 0 1.613397 -0.961809 1.819560 18 6 0 0.532812 -1.234920 -0.574480 19 8 0 1.386402 -1.871551 -0.012487 20 8 0 0.091373 -1.477375 -1.806244 21 1 0 0.583999 -2.230557 -2.176546 22 1 0 -1.196808 0.037497 -0.379656 23 1 0 0.360918 0.857068 -0.401405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488181 0.000000 3 C 2.566876 1.474625 0.000000 4 C 3.894888 2.531160 1.462581 0.000000 5 C 4.366998 2.880038 2.463892 1.372814 0.000000 6 C 3.783715 2.408499 2.785300 2.393416 1.418738 7 C 2.502751 1.376505 2.445341 2.832991 2.477358 8 H 2.726076 2.138257 3.442039 3.914412 3.440166 9 H 4.650427 3.385716 3.870519 3.358439 2.141082 10 O 5.690817 4.204226 3.733123 2.423063 1.334303 11 C 6.624310 5.160908 4.321523 2.860344 2.388680 12 H 7.583674 6.103455 5.365020 3.911998 3.244634 13 H 6.634924 5.233451 4.257184 2.857302 2.710070 14 H 6.648005 5.228591 4.258817 2.856936 2.709175 15 H 4.741842 3.493030 2.179110 1.080620 2.152716 16 Br 3.332839 2.871611 2.007049 2.816809 3.928885 17 H 2.722574 2.070865 1.108544 2.137833 3.223748 18 C 1.536574 2.532656 3.091329 4.455994 5.141059 19 O 2.436972 2.891573 2.892318 4.128678 4.997176 20 O 2.352686 3.645312 4.393955 5.761038 6.359109 21 H 3.211207 4.385031 4.936551 6.272556 6.955680 22 H 1.088670 2.139651 3.481745 4.669268 4.880053 23 H 1.097930 2.130706 2.884176 4.257984 4.873653 6 7 8 9 10 6 C 0.000000 7 C 1.394272 0.000000 8 H 2.139799 1.082988 0.000000 9 H 1.085344 2.149222 2.455484 0.000000 10 O 2.321449 3.632242 4.460854 2.484101 0.000000 11 C 3.659124 4.861021 5.780956 3.923100 1.439431 12 H 4.338397 5.645161 6.476224 4.356061 2.019247 13 H 4.028047 5.099833 6.061720 4.420996 2.088512 14 H 4.021681 5.098222 6.064627 4.411345 2.088464 15 H 3.396471 3.912390 4.994383 4.277567 2.756629 16 Br 4.356372 3.956385 4.816267 5.384523 5.026089 17 H 3.584975 3.158658 4.061957 4.646252 4.416370 18 C 4.769673 3.623401 3.900068 5.674395 6.443868 19 O 4.930306 4.039432 4.545910 5.898698 6.233604 20 O 5.821761 4.561792 4.564749 6.628333 7.658088 21 H 6.527426 5.341476 5.404775 7.353711 8.229922 22 H 4.003951 2.612681 2.377340 4.678295 6.149959 23 H 4.417100 3.216399 3.471303 5.307623 6.191482 11 12 13 14 15 11 C 0.000000 12 H 1.085375 0.000000 13 H 1.092010 1.781990 0.000000 14 H 1.091844 1.782353 1.796925 0.000000 15 H 2.613314 3.695302 2.417212 2.418570 0.000000 16 Br 5.320101 6.364392 5.376654 4.840977 2.989316 17 H 4.859035 5.912929 4.548781 4.880526 2.550520 18 C 7.220966 8.218477 7.000794 7.310427 5.121520 19 O 6.814452 7.833804 6.434509 6.920948 4.597577 20 O 8.504885 9.481977 8.293329 8.615074 6.450994 21 H 8.987432 9.975071 8.669004 9.120697 6.863065 22 H 7.234894 8.123210 7.315329 7.333821 5.608178 23 H 7.029116 8.016078 7.101620 6.884619 4.994665 16 17 18 19 20 16 Br 0.000000 17 H 2.474091 0.000000 18 C 3.895255 2.640773 0.000000 19 O 3.786634 2.058046 1.204056 0.000000 20 O 5.030337 3.965958 1.330750 2.247230 0.000000 21 H 5.557393 4.317203 1.886936 2.335784 0.973184 22 H 4.315107 3.705728 2.156059 3.232995 2.447325 23 H 2.914315 3.132045 2.106162 2.940789 2.737855 21 22 23 21 H 0.000000 22 H 3.397669 0.000000 23 H 3.568518 1.760307 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 -2.020879 -0.854794 0.757670 2 6 0 -0.546674 -0.841266 0.554651 3 6 0 0.070065 0.176210 -0.316496 4 6 0 1.513950 0.133400 -0.545634 5 6 0 2.284072 -0.849893 0.024161 6 6 0 1.639952 -1.806769 0.850183 7 6 0 0.267187 -1.811529 1.094082 8 1 0 -0.151866 -2.591942 1.717150 9 1 0 2.267547 -2.570465 1.298363 10 8 0 3.602356 -1.012608 -0.102395 11 6 0 4.342654 -0.080651 -0.911948 12 1 0 5.374627 -0.413196 -0.862079 13 1 0 3.992546 -0.111865 -1.945842 14 1 0 4.257558 0.929058 -0.505290 15 1 0 1.935216 0.900035 -1.180098 16 35 0 -0.382927 2.017685 0.340784 17 1 0 -0.498260 0.141297 -1.267630 18 6 0 -2.824527 -0.883195 -0.551682 19 8 0 -2.421976 -0.499732 -1.619699 20 8 0 -4.044220 -1.366306 -0.328415 21 1 0 -4.553259 -1.336219 -1.157306 22 1 0 -2.326517 -1.690899 1.384342 23 1 0 -2.339231 0.065319 1.265108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8079086 0.3891925 0.3006630 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 1102.7001084030 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-1704971/262041/Gau-394145.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) = -3148.68113115 A.U. after 1 cycles NFock= 1 Conv=0.31D-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 0.14392581D+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= 2.62D+02 8.50D+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= 5.66D+01 1.55D+00. 69 vectors produced by pass 2 Test12= 3.19D-14 1.39D-09 XBig12= 9.06D-01 1.43D-01. 69 vectors produced by pass 3 Test12= 3.19D-14 1.39D-09 XBig12= 4.47D-03 7.71D-03. 69 vectors produced by pass 4 Test12= 3.19D-14 1.39D-09 XBig12= 1.41D-05 3.48D-04. 66 vectors produced by pass 5 Test12= 3.19D-14 1.39D-09 XBig12= 3.10D-08 1.92D-05. 24 vectors produced by pass 6 Test12= 3.19D-14 1.39D-09 XBig12= 4.09D-11 5.58D-07. 3 vectors produced by pass 7 Test12= 3.19D-14 1.39D-09 XBig12= 6.37D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 438 with 72 vectors. Isotropic polarizability for W= 0.000000 143.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -482.97715 -62.63096 -56.45166 -56.44655 -56.44642 Alpha occ. eigenvalues -- -19.32366 -19.32250 -19.27509 -10.46989 -10.42664 Alpha occ. eigenvalues -- -10.41410 -10.41244 -10.40347 -10.38272 -10.37372 Alpha occ. eigenvalues -- -10.36410 -10.36158 -8.84885 -6.68230 -6.66619 Alpha occ. eigenvalues -- -6.66566 -2.79196 -2.78764 -2.78720 -2.77444 Alpha occ. eigenvalues -- -2.77443 -1.27030 -1.24248 -1.18415 -1.06955 Alpha occ. eigenvalues -- -0.98598 -0.97739 -0.91912 -0.90285 -0.85977 Alpha occ. eigenvalues -- -0.81652 -0.79074 -0.76132 -0.70621 -0.69253 Alpha occ. eigenvalues -- -0.66842 -0.65732 -0.65273 -0.64004 -0.63080 Alpha occ. eigenvalues -- -0.62178 -0.61406 -0.59347 -0.58220 -0.56450 Alpha occ. eigenvalues -- -0.55697 -0.55026 -0.54378 -0.53299 -0.50138 Alpha occ. eigenvalues -- -0.48877 -0.48190 -0.45051 -0.44723 -0.43491 Alpha occ. eigenvalues -- -0.41425 Alpha virt. eigenvalues -- -0.31246 -0.19162 -0.17565 -0.15434 -0.12682 Alpha virt. eigenvalues -- -0.11032 -0.10834 -0.09942 -0.08988 -0.08614 Alpha virt. eigenvalues -- -0.08282 -0.07644 -0.06459 -0.06252 -0.05932 Alpha virt. eigenvalues -- -0.04819 -0.04310 -0.04116 -0.03837 -0.02968 Alpha virt. eigenvalues -- -0.02686 -0.02295 -0.01813 -0.01469 -0.01100 Alpha virt. eigenvalues -- -0.00128 0.00038 0.00530 0.01028 0.01346 Alpha virt. eigenvalues -- 0.02042 0.02591 0.03107 0.03715 0.03882 Alpha virt. eigenvalues -- 0.03960 0.04780 0.05100 0.05531 0.06364 Alpha virt. eigenvalues -- 0.06789 0.07003 0.07413 0.08147 0.08192 Alpha virt. eigenvalues -- 0.09091 0.09844 0.09933 0.10639 0.10888 Alpha virt. eigenvalues -- 0.11086 0.11286 0.12089 0.12820 0.13625 Alpha virt. eigenvalues -- 0.13692 0.14242 0.14709 0.15285 0.15908 Alpha virt. eigenvalues -- 0.16638 0.16710 0.17505 0.17992 0.18639 Alpha virt. eigenvalues -- 0.19273 0.19816 0.20370 0.21005 0.21038 Alpha virt. eigenvalues -- 0.22282 0.22718 0.22954 0.23410 0.24589 Alpha virt. eigenvalues -- 0.25097 0.25922 0.26523 0.28058 0.29049 Alpha virt. eigenvalues -- 0.30316 0.30880 0.31251 0.32442 0.32957 Alpha virt. eigenvalues -- 0.33915 0.34563 0.35269 0.36418 0.36997 Alpha virt. eigenvalues -- 0.37323 0.38402 0.39408 0.39790 0.40501 Alpha virt. eigenvalues -- 0.41190 0.41324 0.42244 0.43248 0.43940 Alpha virt. eigenvalues -- 0.45199 0.45468 0.46523 0.47374 0.48377 Alpha virt. eigenvalues -- 0.49121 0.50045 0.50292 0.51017 0.51138 Alpha virt. eigenvalues -- 0.52028 0.53175 0.53767 0.54834 0.55063 Alpha virt. eigenvalues -- 0.56387 0.57127 0.58701 0.59367 0.60003 Alpha virt. eigenvalues -- 0.60775 0.61363 0.62847 0.63247 0.64824 Alpha virt. eigenvalues -- 0.65030 0.66304 0.67412 0.67712 0.68360 Alpha virt. eigenvalues -- 0.69498 0.70614 0.71845 0.73079 0.74090 Alpha virt. eigenvalues -- 0.76378 0.77061 0.79808 0.81921 0.83485 Alpha virt. eigenvalues -- 0.84881 0.85376 0.87153 0.88819 0.89803 Alpha virt. eigenvalues -- 0.90526 0.91755 0.93074 0.94434 0.95309 Alpha virt. eigenvalues -- 0.96623 0.98347 0.99330 0.99752 1.01298 Alpha virt. eigenvalues -- 1.01878 1.02752 1.03110 1.04460 1.06436 Alpha virt. eigenvalues -- 1.07708 1.08730 1.09938 1.11221 1.12953 Alpha virt. eigenvalues -- 1.13851 1.14857 1.15555 1.17185 1.18328 Alpha virt. eigenvalues -- 1.19124 1.20683 1.21330 1.22853 1.24974 Alpha virt. eigenvalues -- 1.25128 1.26212 1.29829 1.31642 1.34848 Alpha virt. eigenvalues -- 1.37471 1.38284 1.39291 1.42018 1.42456 Alpha virt. eigenvalues -- 1.44561 1.45220 1.47760 1.48950 1.49539 Alpha virt. eigenvalues -- 1.51401 1.54977 1.56101 1.57973 1.59595 Alpha virt. eigenvalues -- 1.63304 1.64465 1.65636 1.66948 1.68648 Alpha virt. eigenvalues -- 1.72590 1.73884 1.74861 1.75112 1.76776 Alpha virt. eigenvalues -- 1.78491 1.80118 1.82099 1.83173 1.83455 Alpha virt. eigenvalues -- 1.85582 1.87374 1.88271 1.89124 1.97094 Alpha virt. eigenvalues -- 1.98553 2.00170 2.01250 2.02260 2.04628 Alpha virt. eigenvalues -- 2.05496 2.05953 2.06896 2.10202 2.11539 Alpha virt. eigenvalues -- 2.15684 2.16519 2.16830 2.18803 2.21832 Alpha virt. eigenvalues -- 2.23701 2.25629 2.26677 2.27525 2.28876 Alpha virt. eigenvalues -- 2.35986 2.36657 2.39097 2.41741 2.46601 Alpha virt. eigenvalues -- 2.47136 2.48253 2.49098 2.51965 2.55543 Alpha virt. eigenvalues -- 2.57016 2.59647 2.64369 2.65885 2.67593 Alpha virt. eigenvalues -- 2.68021 2.68863 2.70587 2.74300 2.77458 Alpha virt. eigenvalues -- 2.79213 2.79603 2.82328 2.86117 2.86764 Alpha virt. eigenvalues -- 2.88230 2.90794 2.95071 2.96997 2.99101 Alpha virt. eigenvalues -- 2.99846 3.02808 3.05284 3.06206 3.07962 Alpha virt. eigenvalues -- 3.09124 3.11104 3.13505 3.14632 3.17763 Alpha virt. eigenvalues -- 3.19085 3.21136 3.21638 3.22532 3.24865 Alpha virt. eigenvalues -- 3.26289 3.27793 3.28706 3.31992 3.33915 Alpha virt. eigenvalues -- 3.36020 3.37706 3.38165 3.38640 3.39288 Alpha virt. eigenvalues -- 3.41844 3.42556 3.43223 3.44814 3.45498 Alpha virt. eigenvalues -- 3.47639 3.50156 3.52524 3.55148 3.56468 Alpha virt. eigenvalues -- 3.58285 3.59068 3.59648 3.60847 3.67485 Alpha virt. eigenvalues -- 3.69542 3.72441 3.74666 3.76639 3.78938 Alpha virt. eigenvalues -- 3.80110 3.82424 3.87275 3.91626 3.95280 Alpha virt. eigenvalues -- 3.99512 4.03754 4.08976 4.12871 4.21868 Alpha virt. eigenvalues -- 4.26536 4.29398 4.45341 4.56268 4.66898 Alpha virt. eigenvalues -- 4.84861 4.88313 4.92190 4.96659 5.11558 Alpha virt. eigenvalues -- 5.31774 5.32966 5.66636 5.76287 5.98562 Alpha virt. eigenvalues -- 6.10182 6.12723 6.18190 6.22947 6.26418 Alpha virt. eigenvalues -- 6.61468 6.67323 6.74692 6.77633 6.82106 Alpha virt. eigenvalues -- 6.82664 6.86384 6.88292 6.92243 6.95277 Alpha virt. eigenvalues -- 7.00405 7.07914 7.15163 7.21341 7.28205 Alpha virt. eigenvalues -- 7.36522 7.44904 7.52305 7.63630 23.50446 Alpha virt. eigenvalues -- 23.71071 23.77196 23.82434 23.85514 23.88809 Alpha virt. eigenvalues -- 23.91777 23.97020 24.03752 47.98043 49.78634 Alpha virt. eigenvalues -- 49.86036 49.89421 289.65006 289.72131 289.86635 Alpha virt. eigenvalues -- 1020.82498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.595412 -1.101760 -0.567407 0.912906 -0.321210 0.420346 2 C -1.101760 8.560061 -2.098574 0.725533 -1.102334 0.497834 3 C -0.567407 -2.098574 14.810822 -5.599524 0.282099 -0.349178 4 C 0.912906 0.725533 -5.599524 12.807361 -0.980587 -0.770661 5 C -0.321210 -1.102334 0.282099 -0.980587 7.426803 -0.824749 6 C 0.420346 0.497834 -0.349178 -0.770661 -0.824749 9.036372 7 C -1.196936 -0.596278 -0.130162 -1.845924 1.219817 -2.012073 8 H 0.000008 -0.036294 -0.004610 0.009848 0.014272 -0.013178 9 H 0.004732 0.016084 -0.013781 0.035518 -0.052407 0.439433 10 O -0.002398 -0.029552 -0.014084 0.194953 0.463082 -0.663195 11 C 0.000147 0.019920 -0.159885 -0.077169 -0.059365 0.064322 12 H -0.000018 -0.000438 0.000189 -0.004973 0.013963 -0.003726 13 H 0.000026 0.001706 0.005267 0.023660 -0.037644 0.005002 14 H 0.000036 -0.002466 0.017918 -0.002163 -0.023174 0.012455 15 H 0.000818 0.004147 0.011176 0.417598 -0.069177 -0.003998 16 Br -0.114702 0.171803 -0.134474 0.108691 0.051071 -0.002107 17 H 0.032949 -0.033507 0.379408 0.027820 -0.047962 0.023360 18 C -0.067756 0.100426 0.292323 -0.232437 -0.011352 -0.011026 19 O -0.008856 -0.018802 0.068107 -0.052664 0.002076 0.022887 20 O -0.039899 0.051472 -0.037277 0.002779 0.000688 -0.004533 21 H 0.002275 -0.016229 0.007229 -0.000672 -0.000044 0.000286 22 H 0.453168 -0.153506 0.035640 -0.005955 0.002283 0.020900 23 H 0.372742 0.073146 -0.054773 -0.019244 -0.004411 0.001525 7 8 9 10 11 12 1 C -1.196936 0.000008 0.004732 -0.002398 0.000147 -0.000018 2 C -0.596278 -0.036294 0.016084 -0.029552 0.019920 -0.000438 3 C -0.130162 -0.004610 -0.013781 -0.014084 -0.159885 0.000189 4 C -1.845924 0.009848 0.035518 0.194953 -0.077169 -0.004973 5 C 1.219817 0.014272 -0.052407 0.463082 -0.059365 0.013963 6 C -2.012073 -0.013178 0.439433 -0.663195 0.064322 -0.003726 7 C 10.610548 0.377493 -0.081280 0.019322 0.059361 0.000435 8 H 0.377493 0.511239 -0.004858 -0.000323 0.000039 -0.000000 9 H -0.081280 -0.004858 0.481077 0.008111 -0.001677 -0.000037 10 O 0.019322 -0.000323 0.008111 8.321352 0.213455 -0.037802 11 C 0.059361 0.000039 -0.001677 0.213455 4.887922 0.411141 12 H 0.000435 -0.000000 -0.000037 -0.037802 0.411141 0.486108 13 H -0.001979 -0.000001 0.000082 -0.027283 0.403512 -0.020713 14 H -0.000583 -0.000001 0.000084 -0.027578 0.401565 -0.020493 15 H -0.001727 0.000058 -0.000168 -0.007694 -0.000589 -0.000022 16 Br 0.049710 0.000343 -0.000305 -0.000059 -0.000020 -0.000109 17 H -0.053603 -0.000225 0.000037 -0.000004 -0.000532 -0.000000 18 C 0.016976 -0.001898 0.000353 -0.000095 -0.000912 0.000002 19 O 0.010057 0.000080 -0.000014 0.000028 -0.000360 0.000000 20 O -0.008992 -0.000117 -0.000000 0.000001 0.000010 0.000000 21 H 0.000648 0.000001 0.000000 -0.000000 -0.000001 0.000000 22 H 0.000138 0.004804 -0.000036 -0.000000 -0.000024 0.000000 23 H 0.022715 0.000132 0.000006 -0.000009 -0.000013 0.000000 13 14 15 16 17 18 1 C 0.000026 0.000036 0.000818 -0.114702 0.032949 -0.067756 2 C 0.001706 -0.002466 0.004147 0.171803 -0.033507 0.100426 3 C 0.005267 0.017918 0.011176 -0.134474 0.379408 0.292323 4 C 0.023660 -0.002163 0.417598 0.108691 0.027820 -0.232437 5 C -0.037644 -0.023174 -0.069177 0.051071 -0.047962 -0.011352 6 C 0.005002 0.012455 -0.003998 -0.002107 0.023360 -0.011026 7 C -0.001979 -0.000583 -0.001727 0.049710 -0.053603 0.016976 8 H -0.000001 -0.000001 0.000058 0.000343 -0.000225 -0.001898 9 H 0.000082 0.000084 -0.000168 -0.000305 0.000037 0.000353 10 O -0.027283 -0.027578 -0.007694 -0.000059 -0.000004 -0.000095 11 C 0.403512 0.401565 -0.000589 -0.000020 -0.000532 -0.000912 12 H -0.020713 -0.020493 -0.000022 -0.000109 -0.000000 0.000002 13 H 0.526923 -0.040096 0.000582 0.000696 -0.000022 -0.000017 14 H -0.040096 0.523955 -0.000452 -0.000496 0.000037 -0.000004 15 H 0.000582 -0.000452 0.488824 -0.002535 -0.004498 0.000619 16 Br 0.000696 -0.000496 -0.002535 34.790819 -0.033760 0.033960 17 H -0.000022 0.000037 -0.004498 -0.033760 0.435486 -0.009856 18 C -0.000017 -0.000004 0.000619 0.033960 -0.009856 4.825662 19 O -0.000000 -0.000001 0.000029 -0.002080 0.016352 0.386070 20 O 0.000000 -0.000000 -0.000003 0.000488 0.000659 0.310563 21 H 0.000000 -0.000000 0.000000 0.000006 -0.000068 -0.007716 22 H 0.000000 0.000000 0.000014 0.001480 -0.000431 -0.002778 23 H -0.000000 0.000000 -0.000014 0.009328 0.000890 -0.053818 19 20 21 22 23 1 C -0.008856 -0.039899 0.002275 0.453168 0.372742 2 C -0.018802 0.051472 -0.016229 -0.153506 0.073146 3 C 0.068107 -0.037277 0.007229 0.035640 -0.054773 4 C -0.052664 0.002779 -0.000672 -0.005955 -0.019244 5 C 0.002076 0.000688 -0.000044 0.002283 -0.004411 6 C 0.022887 -0.004533 0.000286 0.020900 0.001525 7 C 0.010057 -0.008992 0.000648 0.000138 0.022715 8 H 0.000080 -0.000117 0.000001 0.004804 0.000132 9 H -0.000014 -0.000000 0.000000 -0.000036 0.000006 10 O 0.000028 0.000001 -0.000000 -0.000000 -0.000009 11 C -0.000360 0.000010 -0.000001 -0.000024 -0.000013 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H -0.000000 0.000000 0.000000 0.000000 -0.000000 14 H -0.000001 -0.000000 -0.000000 0.000000 0.000000 15 H 0.000029 -0.000003 0.000000 0.000014 -0.000014 16 Br -0.002080 0.000488 0.000006 0.001480 0.009328 17 H 0.016352 0.000659 -0.000068 -0.000431 0.000890 18 C 0.386070 0.310563 -0.007716 -0.002778 -0.053818 19 O 8.065346 -0.076581 0.024430 0.000960 -0.005865 20 O -0.076581 7.877618 0.271989 -0.002604 -0.000086 21 H 0.024430 0.271989 0.391635 0.000309 -0.000259 22 H 0.000960 -0.002604 0.000309 0.494578 -0.022570 23 H -0.005865 -0.000086 -0.000259 -0.022570 0.467980 Mulliken charges: 1 1 C -0.374625 2 C 0.967609 3 C -0.746449 4 C 0.325306 5 C 0.058260 6 C 0.113702 7 C -0.457683 8 H 0.143187 9 H 0.169048 10 O -0.410227 11 C -0.160849 12 H 0.176494 13 H 0.160297 14 H 0.161456 15 H 0.167011 16 Br 0.072250 17 H 0.267471 18 C 0.432710 19 O -0.431197 20 O -0.346175 21 H 0.326180 22 H 0.173628 23 H 0.212597 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011601 2 C 0.967609 3 C -0.478978 4 C 0.492318 5 C 0.058260 6 C 0.282750 7 C -0.314496 10 O -0.410227 11 C 0.337398 16 Br 0.072250 18 C 0.432710 19 O -0.431197 20 O -0.019996 APT charges: 1 1 C -0.251873 2 C 0.339724 3 C -0.102554 4 C -0.056043 5 C 0.490851 6 C 0.392646 7 C -0.319832 8 H 0.085638 9 H 0.113843 10 O -0.860183 11 C 0.472823 12 H 0.052915 13 H 0.000041 14 H 0.001012 15 H 0.098966 16 Br 0.011057 17 H 0.304322 18 C 1.223803 19 O -0.713558 20 O -0.767602 21 H 0.342001 22 H 0.053082 23 H 0.088922 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.109868 2 C 0.339724 3 C 0.201768 4 C 0.042922 5 C 0.490851 6 C 0.506489 7 C -0.234193 10 O -0.860183 11 C 0.526791 16 Br 0.011057 18 C 1.223803 19 O -0.713558 20 O -0.425602 Electronic spatial extent (au): = 3551.2470 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9491 Y= -3.4838 Z= 0.5834 Tot= 4.0344 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2599 YY= -72.9021 ZZ= -80.8643 XY= 3.7821 XZ= -3.7979 YZ= -4.7215 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.4156 YY= -7.2267 ZZ= -15.1889 XY= 3.7821 XZ= -3.7979 YZ= -4.7215 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7588 YYY= 41.5703 ZZZ= 7.5063 XYY= -8.8962 XXY= -2.3513 XXZ= -48.2020 XZZ= -2.4257 YZZ= 7.7342 YYZ= 17.3775 XYZ= -15.6242 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1939.4834 YYYY= -880.8678 ZZZZ= -388.5372 XXXY= 108.5823 XXXZ= 48.1805 YYYX= -34.2451 YYYZ= 0.2539 ZZZX= -8.7918 ZZZY= 9.7350 XXYY= -600.2237 XXZZ= -469.6321 YYZZ= -198.8879 XXYZ= 44.8235 YYXZ= 25.7986 ZZXY= 4.6553 N-N= 1.102700108403D+03 E-N=-9.681317843985D+03 KE= 3.143649275543D+03 Exact polarizability: 192.004 -3.845 133.879 -3.630 -14.337 103.814 Approx polarizability: 277.958 -18.651 239.934 -6.581 -38.345 185.274 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 --- -1.5984 -0.0056 0.0018 0.0128 2.3028 4.1294 Low frequencies --- 30.6391 51.8149 62.7082 Diagonal vibrational polarizability: 59.4578838 36.6260909 19.7365633 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 -- 30.6382 51.8145 62.7075 Red. masses -- 6.7591 7.3735 5.9735 Frc consts -- 0.0037 0.0117 0.0138 IR Inten -- 0.3461 1.2213 0.7271 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.10 0.03 -0.04 -0.05 -0.08 0.00 0.04 0.06 2 6 0.07 -0.09 -0.00 -0.04 -0.04 -0.12 -0.01 -0.01 -0.01 3 6 0.05 -0.05 0.03 -0.06 -0.09 -0.21 0.01 0.00 0.01 4 6 0.05 -0.00 0.06 -0.05 -0.07 -0.19 0.01 -0.02 0.01 5 6 0.07 -0.01 0.01 -0.01 0.08 0.01 -0.01 -0.06 -0.03 6 6 0.08 -0.08 -0.06 0.01 0.14 0.09 -0.04 -0.13 -0.13 7 6 0.08 -0.12 -0.07 -0.00 0.07 0.02 -0.03 -0.10 -0.12 8 1 0.09 -0.16 -0.12 0.02 0.13 0.10 -0.06 -0.13 -0.18 9 1 0.09 -0.10 -0.10 0.04 0.24 0.22 -0.06 -0.19 -0.21 10 8 0.08 0.03 0.03 0.02 0.19 0.13 -0.00 -0.04 0.02 11 6 0.07 0.11 0.12 -0.00 0.17 0.10 0.05 0.12 0.25 12 1 0.08 0.14 0.13 0.03 0.30 0.26 0.06 0.15 0.32 13 1 0.10 0.17 0.10 0.12 0.00 0.06 0.18 0.26 0.20 14 1 0.02 0.08 0.18 -0.17 0.21 -0.03 -0.04 0.05 0.39 15 1 0.04 0.04 0.10 -0.08 -0.14 -0.29 0.02 -0.00 0.04 16 35 -0.10 -0.06 -0.08 0.12 -0.10 0.02 0.02 0.03 -0.07 17 1 0.08 -0.12 0.01 -0.10 0.03 -0.17 -0.00 -0.01 0.01 18 6 0.01 0.12 0.07 -0.14 0.01 -0.01 -0.04 0.03 0.09 19 8 0.04 0.06 0.06 -0.22 0.02 -0.04 -0.15 0.26 0.13 20 8 -0.08 0.38 0.11 -0.14 0.05 0.08 0.07 -0.26 0.06 21 1 -0.11 0.50 0.13 -0.21 0.09 0.13 0.03 -0.24 0.08 22 1 0.07 -0.19 -0.09 -0.01 -0.05 -0.07 0.01 0.07 0.10 23 1 0.11 -0.18 0.20 0.01 -0.06 -0.02 0.06 0.07 0.04 4 5 6 A A A Frequencies -- 68.2207 128.0290 145.0829 Red. masses -- 6.4676 4.5942 4.4330 Frc consts -- 0.0177 0.0444 0.0550 IR Inten -- 1.3431 7.5767 6.5818 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.01 -0.04 -0.03 0.07 -0.03 -0.10 0.02 2 6 0.03 -0.03 0.03 -0.03 -0.02 0.14 -0.03 -0.08 0.03 3 6 0.01 -0.05 -0.01 -0.07 -0.06 0.07 -0.03 -0.02 0.10 4 6 0.01 -0.03 0.00 -0.11 -0.09 -0.04 -0.04 0.01 0.12 5 6 0.03 0.03 0.06 -0.07 -0.07 -0.05 -0.01 0.03 0.11 6 6 0.07 0.10 0.17 -0.01 -0.01 0.06 -0.01 -0.10 -0.05 7 6 0.06 0.06 0.14 0.00 0.01 0.15 -0.03 -0.17 -0.12 8 1 0.08 0.09 0.20 0.04 0.04 0.21 -0.04 -0.27 -0.25 9 1 0.09 0.17 0.26 0.02 0.01 0.06 -0.02 -0.16 -0.13 10 8 0.03 0.03 0.04 -0.08 -0.02 -0.16 0.01 0.18 0.18 11 6 -0.03 -0.13 -0.19 -0.17 0.23 0.05 -0.16 0.02 -0.16 12 1 -0.03 -0.15 -0.24 -0.12 0.37 0.03 -0.13 0.11 -0.22 13 1 -0.14 -0.29 -0.15 -0.11 0.39 0.02 -0.31 -0.28 -0.10 14 1 0.05 -0.06 -0.36 -0.33 0.14 0.24 -0.17 0.13 -0.42 15 1 -0.01 -0.05 -0.04 -0.15 -0.11 -0.09 -0.05 0.05 0.16 16 35 -0.05 -0.06 -0.02 0.05 -0.02 -0.02 0.07 0.04 -0.03 17 1 -0.00 -0.05 0.00 -0.15 -0.11 0.11 -0.02 -0.05 0.09 18 6 0.02 0.12 -0.01 0.07 0.02 0.00 -0.01 -0.03 0.01 19 8 -0.04 0.42 0.07 0.16 0.03 0.04 0.02 -0.01 0.03 20 8 0.08 -0.08 -0.12 0.03 0.05 -0.13 -0.03 -0.00 -0.04 21 1 0.07 0.07 -0.11 0.12 0.08 -0.18 -0.01 0.04 -0.05 22 1 0.02 -0.17 -0.13 -0.08 -0.06 0.02 -0.04 -0.13 -0.02 23 1 0.01 -0.16 0.12 -0.07 -0.05 0.08 -0.03 -0.12 0.07 7 8 9 A A A Frequencies -- 183.9636 212.1096 242.3241 Red. masses -- 2.9910 1.4904 2.5242 Frc consts -- 0.0596 0.0395 0.0873 IR Inten -- 4.1350 0.4593 2.9985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.22 0.07 -0.00 -0.10 0.01 -0.04 -0.05 0.08 2 6 0.00 0.05 0.01 -0.00 -0.02 0.02 -0.04 -0.00 0.03 3 6 -0.00 -0.01 -0.05 -0.03 -0.00 0.01 -0.08 -0.01 -0.03 4 6 -0.02 -0.03 -0.09 -0.03 -0.02 -0.06 -0.09 0.02 -0.10 5 6 -0.03 0.00 -0.02 -0.01 -0.00 -0.04 -0.04 0.08 -0.05 6 6 -0.05 -0.04 -0.08 0.01 0.01 -0.01 -0.02 0.05 -0.08 7 6 -0.04 -0.01 -0.05 0.02 -0.00 0.01 -0.01 -0.00 -0.03 8 1 -0.05 0.00 -0.04 0.04 -0.01 0.01 0.03 -0.03 -0.03 9 1 -0.06 -0.08 -0.13 0.03 0.02 -0.02 0.01 0.05 -0.11 10 8 -0.01 0.07 0.09 -0.01 -0.01 -0.01 -0.03 0.08 0.06 11 6 -0.03 -0.01 -0.03 0.07 -0.05 0.02 0.14 -0.08 0.04 12 1 0.02 0.20 0.25 0.13 0.20 0.50 0.02 -0.48 -0.22 13 1 0.15 -0.37 -0.08 0.45 -0.41 -0.10 -0.07 0.20 0.10 14 1 -0.29 0.09 -0.33 -0.31 0.04 -0.28 0.59 -0.11 0.20 15 1 -0.02 -0.07 -0.14 -0.05 -0.05 -0.11 -0.13 0.02 -0.14 16 35 -0.03 -0.06 0.01 -0.01 0.04 0.01 0.01 -0.01 -0.00 17 1 -0.05 -0.03 -0.02 -0.07 0.01 0.03 -0.16 -0.02 0.02 18 6 0.07 0.07 0.03 -0.00 -0.03 0.01 0.01 -0.01 0.06 19 8 0.11 -0.00 0.02 0.02 0.00 0.03 0.10 -0.00 0.09 20 8 0.10 0.01 0.00 -0.02 0.00 -0.02 -0.01 0.01 -0.06 21 1 0.14 -0.09 -0.03 -0.01 0.05 -0.03 0.07 0.03 -0.11 22 1 -0.07 0.35 0.20 0.04 -0.17 -0.06 0.00 -0.10 0.04 23 1 0.10 0.34 -0.11 -0.06 -0.17 0.10 -0.06 -0.09 0.13 10 11 12 A A A Frequencies -- 293.8785 336.2624 340.8843 Red. masses -- 4.7424 4.3403 3.8157 Frc consts -- 0.2413 0.2892 0.2612 IR Inten -- 5.1825 1.2590 3.3738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.08 0.05 0.06 -0.13 -0.01 0.03 -0.07 -0.05 2 6 -0.07 0.04 0.09 0.00 0.08 -0.14 0.03 0.08 0.15 3 6 0.00 0.03 0.13 0.01 0.12 -0.10 -0.03 0.00 0.03 4 6 0.03 0.17 0.22 0.04 0.20 0.09 -0.03 0.04 0.02 5 6 0.06 0.08 0.01 -0.09 0.09 0.03 -0.05 -0.00 -0.06 6 6 -0.00 0.04 -0.07 -0.09 0.09 -0.01 -0.04 -0.13 -0.20 7 6 -0.01 0.07 0.04 -0.07 0.09 -0.08 0.04 0.12 0.21 8 1 0.05 0.03 0.04 -0.13 0.12 -0.09 0.06 0.17 0.30 9 1 -0.04 -0.06 -0.19 -0.09 0.09 -0.01 -0.06 -0.35 -0.54 10 8 0.04 0.02 -0.12 -0.13 -0.08 -0.01 -0.04 0.07 0.07 11 6 0.15 0.02 -0.05 -0.15 -0.05 0.06 -0.00 -0.02 0.02 12 1 0.17 0.10 0.24 -0.11 0.07 0.16 -0.02 -0.09 0.00 13 1 0.40 -0.13 -0.13 -0.06 -0.11 0.03 -0.03 -0.05 0.03 14 1 -0.01 0.06 -0.19 -0.28 -0.05 0.02 0.09 0.00 -0.03 15 1 -0.01 0.29 0.33 0.11 0.26 0.21 -0.03 0.10 0.08 16 35 0.04 -0.08 -0.03 0.03 -0.05 -0.02 0.01 -0.02 -0.01 17 1 0.12 -0.08 0.05 0.12 0.10 -0.15 -0.06 -0.06 0.05 18 6 -0.11 -0.01 0.02 0.06 -0.02 0.06 0.06 0.00 -0.09 19 8 -0.04 -0.02 0.05 0.11 0.01 0.09 -0.08 0.02 -0.14 20 8 -0.14 -0.02 -0.12 0.06 0.00 0.07 0.08 0.02 0.08 21 1 -0.02 -0.04 -0.19 0.03 0.03 0.09 -0.07 0.04 0.18 22 1 -0.15 0.15 0.14 0.26 -0.33 -0.18 0.04 -0.19 -0.21 23 1 -0.10 0.15 -0.04 -0.06 -0.31 0.24 -0.15 -0.18 0.04 13 14 15 A A A Frequencies -- 349.6301 458.2463 475.4488 Red. masses -- 4.6713 2.8750 4.1824 Frc consts -- 0.3364 0.3557 0.5570 IR Inten -- 4.5995 1.1312 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.05 -0.08 -0.03 0.02 0.01 0.02 0.05 2 6 0.00 0.13 -0.06 -0.09 0.14 0.05 0.08 0.12 0.18 3 6 0.09 0.02 -0.14 -0.00 0.06 0.07 0.09 0.12 0.19 4 6 0.14 -0.09 -0.05 -0.00 -0.12 -0.00 0.05 0.03 -0.18 5 6 0.10 -0.13 -0.03 0.06 -0.06 0.04 0.04 0.10 -0.03 6 6 -0.02 -0.11 -0.11 -0.07 0.01 0.06 0.06 0.13 -0.04 7 6 0.00 0.19 0.06 -0.13 0.04 -0.11 0.08 -0.04 -0.09 8 1 -0.03 0.31 0.18 -0.19 -0.02 -0.23 0.11 -0.23 -0.32 9 1 -0.16 -0.28 -0.20 -0.20 -0.03 0.17 0.12 0.12 -0.13 10 8 0.14 -0.03 0.10 0.08 0.03 -0.03 0.01 -0.11 0.07 11 6 -0.08 0.05 -0.02 0.10 0.06 -0.06 -0.15 -0.06 0.07 12 1 -0.03 0.16 -0.22 0.09 0.04 -0.07 -0.10 0.08 -0.08 13 1 -0.27 0.03 0.04 0.09 0.07 -0.06 -0.26 -0.04 0.11 14 1 -0.11 0.04 0.00 0.11 0.06 -0.04 -0.23 -0.09 0.13 15 1 0.20 -0.10 -0.02 -0.00 -0.20 -0.10 -0.08 -0.10 -0.41 16 35 -0.02 0.02 0.01 -0.00 -0.02 -0.00 0.00 -0.03 -0.01 17 1 0.15 0.11 -0.16 0.02 0.01 0.05 -0.05 -0.07 0.26 18 6 -0.09 -0.05 0.09 0.02 0.08 -0.02 -0.04 0.01 -0.01 19 8 0.04 -0.02 0.15 0.02 -0.01 -0.05 -0.09 -0.02 -0.05 20 8 -0.15 -0.02 -0.13 0.08 -0.01 0.08 -0.05 -0.00 -0.07 21 1 0.03 0.04 -0.24 0.01 -0.20 0.11 0.03 -0.01 -0.12 22 1 0.16 -0.14 0.02 0.04 -0.33 -0.32 0.07 -0.08 -0.05 23 1 -0.12 -0.14 0.17 -0.31 -0.30 0.36 -0.13 -0.08 0.14 16 17 18 A A A Frequencies -- 525.3273 534.1152 560.4886 Red. masses -- 2.8998 1.9912 4.5935 Frc consts -- 0.4715 0.3347 0.8502 IR Inten -- 2.9522 22.8489 25.8348 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 -0.01 0.03 0.07 -0.18 -0.03 -0.02 2 6 0.01 0.00 0.02 0.00 -0.06 -0.03 -0.17 -0.12 0.01 3 6 -0.02 -0.08 -0.11 -0.02 -0.06 -0.06 -0.09 -0.15 -0.01 4 6 -0.00 -0.02 -0.01 -0.00 0.04 0.03 -0.01 0.05 0.01 5 6 0.05 0.20 0.30 0.00 0.00 -0.02 0.14 0.07 -0.06 6 6 -0.01 -0.04 -0.02 0.04 0.00 -0.02 -0.00 0.16 -0.14 7 6 -0.00 -0.00 0.03 0.05 -0.02 0.02 -0.01 0.04 -0.01 8 1 -0.04 -0.11 -0.14 0.10 0.02 0.11 0.21 0.00 0.09 9 1 -0.09 -0.39 -0.49 0.09 0.06 0.01 -0.02 0.15 -0.13 10 8 -0.02 -0.06 -0.09 0.00 -0.02 0.01 0.18 -0.16 0.07 11 6 0.01 0.00 -0.01 -0.02 -0.02 0.02 -0.06 -0.02 0.02 12 1 0.01 0.01 0.02 -0.01 0.01 0.01 0.03 0.24 -0.17 13 1 0.07 0.06 -0.04 -0.04 -0.03 0.02 -0.24 -0.05 0.08 14 1 -0.03 -0.03 0.05 -0.04 -0.02 0.01 -0.25 -0.06 0.08 15 1 -0.09 -0.37 -0.49 -0.01 0.11 0.12 -0.22 0.17 0.01 16 35 -0.00 0.01 0.01 0.00 0.01 0.00 -0.00 0.02 0.00 17 1 0.00 -0.01 -0.10 -0.01 -0.01 -0.06 -0.02 -0.05 -0.04 18 6 0.00 0.01 0.01 -0.05 0.21 0.05 0.02 -0.01 -0.07 19 8 -0.01 -0.00 -0.00 -0.03 -0.07 -0.05 0.11 0.05 -0.01 20 8 0.00 0.00 -0.01 0.02 0.00 -0.03 0.06 -0.01 0.11 21 1 0.03 -0.02 -0.03 0.29 -0.64 -0.22 -0.21 0.04 0.28 22 1 0.01 -0.01 0.01 -0.01 -0.18 -0.21 -0.34 0.07 0.04 23 1 0.01 -0.01 0.03 0.11 -0.14 0.45 -0.14 0.08 -0.18 19 20 21 A A A Frequencies -- 618.9909 647.3614 681.6673 Red. masses -- 4.2023 3.1934 1.9652 Frc consts -- 0.9486 0.7885 0.5380 IR Inten -- 23.3096 32.8086 63.4132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.16 0.01 0.00 0.12 -0.05 0.07 -0.03 2 6 0.02 -0.10 -0.02 -0.01 -0.04 0.05 0.01 -0.00 -0.01 3 6 0.21 -0.01 0.12 0.11 -0.12 -0.07 0.01 0.00 0.00 4 6 0.14 0.06 -0.14 0.13 0.09 -0.05 -0.01 -0.01 0.00 5 6 -0.03 0.05 -0.03 0.00 0.02 -0.04 -0.01 -0.00 0.01 6 6 -0.13 0.03 -0.01 -0.15 0.06 -0.01 0.07 -0.03 0.01 7 6 -0.11 -0.11 0.16 -0.15 -0.12 0.06 0.06 0.01 -0.01 8 1 -0.08 -0.13 0.15 -0.11 -0.09 0.14 0.06 0.01 -0.00 9 1 -0.06 -0.01 -0.16 -0.11 0.15 0.07 0.09 -0.03 -0.02 10 8 -0.05 0.05 -0.01 0.02 -0.00 -0.00 -0.04 0.02 -0.01 11 6 0.01 0.03 -0.02 0.03 0.04 -0.03 -0.02 -0.02 0.02 12 1 -0.01 -0.05 0.01 0.03 0.04 -0.03 -0.03 -0.05 0.04 13 1 0.05 0.04 -0.03 0.01 0.02 -0.03 0.01 -0.01 0.01 14 1 0.07 0.03 -0.03 0.01 0.03 -0.03 0.01 -0.01 0.01 15 1 0.10 -0.05 -0.29 0.11 0.15 0.01 0.02 -0.03 -0.01 16 35 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 17 1 0.20 0.03 0.13 0.10 -0.09 -0.05 0.01 0.01 0.00 18 6 -0.09 0.06 -0.04 0.06 0.01 0.06 -0.09 0.14 -0.01 19 8 0.15 0.03 0.05 -0.12 -0.05 -0.03 0.09 -0.04 -0.01 20 8 -0.09 -0.03 0.09 0.09 -0.02 -0.08 -0.02 -0.13 0.01 21 1 -0.09 -0.65 0.07 0.01 0.78 -0.00 -0.44 0.70 0.30 22 1 -0.07 -0.02 -0.18 0.03 -0.09 0.01 -0.05 -0.08 -0.22 23 1 0.06 -0.03 -0.07 -0.03 -0.07 0.23 -0.00 -0.07 0.24 22 23 24 A A A Frequencies -- 719.1808 782.1513 812.8635 Red. masses -- 3.7605 3.4113 5.2682 Frc consts -- 1.1460 1.2296 2.0509 IR Inten -- 38.8308 18.8419 28.7582 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 -0.05 0.19 0.04 -0.18 -0.08 -0.05 0.19 2 6 -0.05 -0.16 -0.21 0.12 0.08 0.09 0.01 -0.06 0.01 3 6 -0.05 0.16 0.23 -0.13 -0.04 -0.05 -0.14 0.36 -0.13 4 6 -0.08 -0.05 -0.00 -0.11 0.03 -0.01 0.03 0.14 -0.14 5 6 0.02 0.02 0.01 0.00 0.02 -0.02 -0.03 0.03 0.04 6 6 -0.06 0.03 -0.05 -0.08 0.02 0.03 0.03 -0.16 0.09 7 6 -0.04 0.09 0.08 -0.08 -0.06 0.05 -0.02 -0.18 0.11 8 1 -0.02 0.15 0.15 -0.21 -0.21 -0.21 -0.09 -0.01 0.29 9 1 -0.14 -0.11 -0.19 -0.08 -0.00 -0.02 0.16 -0.06 0.09 10 8 0.06 -0.04 0.03 0.12 -0.10 0.04 0.10 -0.09 0.03 11 6 0.02 0.02 -0.01 0.06 0.05 -0.05 0.06 0.05 -0.05 12 1 0.04 0.07 -0.08 0.11 0.19 -0.14 0.11 0.18 -0.14 13 1 -0.04 0.01 0.01 -0.06 0.01 -0.00 -0.04 0.03 -0.01 14 1 -0.02 0.00 0.01 -0.07 0.01 -0.00 -0.05 0.02 -0.01 15 1 -0.21 -0.22 -0.28 -0.15 0.29 0.28 0.26 0.13 -0.01 16 35 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 17 1 0.06 0.30 0.15 -0.40 -0.26 0.09 -0.19 0.37 -0.08 18 6 0.01 0.09 0.10 -0.05 0.06 0.03 -0.02 0.00 -0.08 19 8 -0.07 -0.07 0.02 0.04 -0.02 0.05 0.04 0.03 -0.07 20 8 0.07 -0.01 -0.05 -0.07 -0.04 -0.01 -0.02 -0.01 0.02 21 1 0.16 0.34 -0.09 -0.05 0.03 -0.02 -0.21 -0.08 0.13 22 1 0.02 0.05 0.02 0.25 -0.00 -0.21 -0.19 0.02 0.22 23 1 0.43 0.07 0.01 0.21 -0.04 -0.01 -0.02 0.05 0.05 25 26 27 A A A Frequencies -- 861.3179 880.1000 896.9529 Red. masses -- 2.8631 1.7628 1.5454 Frc consts -- 1.2514 0.8045 0.7325 IR Inten -- 27.6667 25.4474 9.9111 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.01 0.21 0.00 0.04 -0.00 -0.03 0.09 -0.09 2 6 0.04 -0.00 -0.03 0.00 -0.00 -0.02 0.02 0.02 0.00 3 6 0.01 -0.06 0.04 0.03 -0.01 0.06 -0.01 -0.00 0.01 4 6 -0.04 -0.02 0.08 -0.02 -0.10 -0.12 -0.03 0.07 0.06 5 6 -0.00 0.00 -0.00 0.03 0.09 0.13 -0.01 0.01 -0.01 6 6 -0.08 0.04 -0.06 -0.01 -0.04 -0.07 0.02 -0.06 -0.02 7 6 -0.03 0.01 -0.06 -0.00 -0.01 -0.04 -0.01 -0.08 -0.04 8 1 0.02 0.29 0.32 0.07 0.28 0.37 0.05 0.33 0.52 9 1 -0.10 0.15 0.13 0.02 0.14 0.19 0.13 0.16 0.22 10 8 0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.02 -0.02 0.01 11 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 12 1 0.01 0.00 -0.02 -0.01 -0.00 0.04 0.02 0.03 -0.05 13 1 0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.02 0.00 0.00 14 1 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.01 15 1 -0.18 -0.20 -0.23 0.11 0.43 0.61 -0.17 -0.24 -0.42 16 35 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 1 0.11 -0.02 -0.01 -0.17 0.09 0.16 0.02 -0.01 -0.01 18 6 -0.03 -0.03 -0.13 0.01 -0.03 -0.00 0.03 -0.05 0.03 19 8 0.06 0.05 -0.10 -0.00 0.00 0.00 -0.02 -0.00 0.04 20 8 -0.11 -0.03 0.01 -0.00 0.01 0.00 0.00 0.01 0.00 21 1 -0.34 -0.15 0.15 0.00 -0.00 -0.00 0.10 0.03 -0.06 22 1 0.37 -0.04 0.24 0.06 -0.05 -0.08 0.06 -0.10 -0.29 23 1 0.24 0.00 0.24 -0.08 -0.03 0.06 -0.29 -0.09 0.07 28 29 30 A A A Frequencies -- 955.8037 993.3052 1017.5674 Red. masses -- 2.1932 3.3007 5.3513 Frc consts -- 1.1805 1.9188 3.2646 IR Inten -- 6.1146 6.7072 81.3659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.18 0.05 0.03 0.09 -0.03 0.05 -0.01 0.01 2 6 -0.00 -0.05 -0.12 0.02 -0.04 0.06 -0.03 0.01 -0.02 3 6 0.02 -0.05 0.04 -0.05 0.16 -0.10 -0.08 -0.02 0.03 4 6 -0.04 0.03 -0.03 -0.01 -0.18 0.12 0.03 0.10 -0.04 5 6 -0.02 -0.00 -0.04 0.06 -0.02 -0.00 0.18 0.03 -0.06 6 6 0.04 -0.01 0.07 -0.04 0.19 -0.11 0.02 -0.12 0.07 7 6 0.01 0.03 0.08 -0.02 -0.13 0.09 -0.12 -0.01 0.03 8 1 -0.13 -0.26 -0.37 0.28 -0.31 0.09 -0.38 0.10 0.00 9 1 0.05 -0.20 -0.26 0.09 0.22 -0.24 -0.20 -0.21 0.26 10 8 0.01 -0.02 0.02 0.03 0.07 -0.06 0.17 0.23 -0.19 11 6 0.02 0.01 -0.01 -0.07 -0.06 0.06 -0.18 -0.24 0.21 12 1 0.03 0.04 -0.03 -0.08 -0.10 0.08 -0.12 -0.09 0.09 13 1 -0.02 -0.00 0.01 0.02 -0.03 0.02 -0.10 -0.12 0.16 14 1 -0.02 -0.00 0.00 0.02 -0.03 0.01 -0.12 -0.18 0.10 15 1 -0.14 0.17 0.08 0.28 -0.28 0.21 -0.21 0.15 -0.16 16 35 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 -0.04 0.24 0.07 0.19 0.28 -0.22 -0.25 -0.05 0.12 18 6 0.06 -0.15 -0.04 0.03 -0.05 -0.00 -0.01 -0.00 -0.01 19 8 -0.00 0.04 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 20 8 -0.02 0.02 0.01 -0.03 -0.00 0.01 -0.00 -0.00 -0.00 21 1 -0.03 -0.01 0.01 0.04 0.02 -0.04 -0.03 -0.01 0.01 22 1 0.27 -0.17 -0.26 0.05 -0.07 -0.24 0.11 0.00 0.04 23 1 -0.25 -0.13 0.44 -0.09 -0.07 0.16 0.10 0.00 0.02 31 32 33 A A A Frequencies -- 1037.2336 1052.4657 1093.8539 Red. masses -- 1.4331 1.1613 1.4865 Frc consts -- 0.9084 0.7579 1.0479 IR Inten -- 2.1502 17.7957 26.9278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.01 -0.03 -0.01 -0.01 -0.04 0.01 2 6 0.00 -0.00 -0.00 0.01 0.03 0.04 0.02 0.06 -0.01 3 6 0.01 -0.01 -0.00 0.03 -0.07 -0.01 0.08 0.01 -0.01 4 6 -0.00 0.01 0.02 -0.01 0.01 0.03 -0.12 -0.05 -0.01 5 6 0.00 0.03 0.03 -0.00 -0.01 -0.02 -0.01 0.05 -0.02 6 6 -0.02 -0.09 -0.13 0.01 0.01 0.02 0.04 -0.02 0.02 7 6 0.01 0.06 0.09 -0.01 -0.02 -0.02 -0.05 -0.04 0.03 8 1 -0.08 -0.30 -0.42 -0.00 0.03 0.04 -0.23 0.02 0.00 9 1 0.13 0.48 0.62 -0.00 -0.04 -0.06 0.25 0.06 -0.11 10 8 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.01 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.02 12 1 0.00 0.00 -0.01 0.00 0.01 -0.00 0.06 0.09 -0.08 13 1 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.08 -0.03 0.05 14 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.07 -0.02 0.01 15 1 -0.03 -0.09 -0.12 -0.07 0.00 -0.02 -0.40 0.20 0.11 16 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 17 1 0.01 0.16 0.00 -0.21 0.94 0.15 0.65 0.05 -0.32 18 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.00 0.04 0.00 19 8 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -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 0.01 0.01 -0.01 0.02 0.01 -0.01 22 1 -0.00 0.01 0.01 -0.02 0.04 0.07 0.02 0.04 0.13 23 1 -0.01 -0.00 0.00 -0.02 0.01 -0.09 -0.12 0.01 -0.13 34 35 36 A A A Frequencies -- 1150.8729 1168.5758 1182.4785 Red. masses -- 1.8790 1.2687 1.6960 Frc consts -- 1.4663 1.0208 1.3972 IR Inten -- 356.6739 1.1098 115.5784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.02 0.00 -0.00 0.00 0.05 0.03 -0.04 2 6 0.06 0.04 -0.09 0.00 0.00 -0.00 -0.09 -0.01 0.06 3 6 0.03 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 4 6 -0.01 -0.03 0.06 -0.00 -0.00 -0.00 -0.00 0.02 -0.04 5 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.01 -0.00 0.00 6 6 0.01 0.03 -0.02 0.00 -0.00 -0.00 -0.03 -0.03 0.02 7 6 -0.02 -0.04 0.04 -0.00 -0.00 0.00 0.05 -0.01 -0.01 8 1 -0.15 0.01 0.02 -0.01 0.01 0.00 0.45 -0.19 0.04 9 1 0.29 0.16 -0.20 0.01 0.01 -0.00 -0.37 -0.19 0.22 10 8 0.02 0.01 -0.01 0.01 0.04 0.05 -0.01 -0.00 0.00 11 6 -0.00 -0.01 0.01 -0.02 -0.08 -0.11 0.00 0.00 -0.01 12 1 0.02 0.04 -0.02 0.04 0.17 0.24 -0.01 -0.01 0.02 13 1 -0.01 0.02 0.01 0.31 0.54 -0.24 0.01 0.02 -0.01 14 1 -0.03 -0.02 0.01 -0.26 -0.35 0.51 -0.00 -0.01 0.01 15 1 0.11 -0.14 0.01 -0.01 0.02 0.02 -0.14 0.13 -0.01 16 35 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 -0.41 -0.16 0.23 0.01 -0.00 -0.01 0.34 0.13 -0.20 18 6 -0.13 0.01 -0.02 0.00 0.00 0.00 -0.10 -0.03 -0.04 19 8 -0.01 -0.02 0.04 0.00 0.00 -0.00 -0.02 -0.02 0.06 20 8 0.13 0.05 -0.05 -0.00 -0.00 0.00 0.10 0.05 -0.05 21 1 -0.34 -0.17 0.23 0.01 0.01 -0.01 -0.29 -0.14 0.19 22 1 0.31 0.03 0.27 -0.01 0.00 -0.00 0.35 -0.01 0.04 23 1 -0.30 -0.03 -0.13 -0.00 0.00 -0.00 0.03 -0.03 0.06 37 38 39 A A A Frequencies -- 1195.6525 1204.9071 1216.1145 Red. masses -- 1.6443 1.3125 1.5825 Frc consts -- 1.3849 1.1227 1.3790 IR Inten -- 9.6980 11.1556 7.7213 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.04 -0.03 0.00 -0.02 -0.08 -0.01 0.01 2 6 -0.12 0.02 0.05 -0.01 0.01 0.04 0.13 0.01 0.00 3 6 -0.07 -0.03 0.03 0.03 -0.01 -0.01 0.06 0.03 -0.03 4 6 0.07 0.01 -0.03 -0.00 -0.01 0.01 -0.06 -0.01 0.02 5 6 0.02 -0.00 0.00 -0.05 0.01 0.00 0.03 -0.00 -0.01 6 6 0.09 -0.02 -0.01 0.01 -0.00 -0.00 -0.03 0.02 -0.01 7 6 -0.08 0.01 -0.00 -0.01 0.02 -0.02 0.01 -0.01 -0.00 8 1 -0.31 0.13 -0.00 -0.09 0.08 -0.00 -0.12 0.07 -0.01 9 1 0.52 0.20 -0.21 0.10 0.06 -0.03 -0.19 -0.05 0.09 10 8 -0.00 -0.03 0.02 -0.02 0.03 -0.02 0.03 -0.02 0.01 11 6 -0.05 0.05 -0.03 0.08 -0.06 0.02 -0.06 0.04 -0.01 12 1 -0.16 -0.25 0.21 0.23 0.36 -0.30 -0.18 -0.27 0.23 13 1 0.20 0.01 -0.11 -0.26 -0.00 0.14 0.20 0.00 -0.10 14 1 0.21 0.07 -0.03 -0.29 -0.09 0.03 0.21 0.06 -0.02 15 1 0.12 -0.00 -0.01 0.17 -0.10 0.03 -0.33 0.10 -0.03 16 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.14 0.07 -0.08 0.00 0.03 0.01 -0.06 0.00 0.03 18 6 -0.02 -0.03 -0.02 -0.01 -0.06 -0.02 -0.00 -0.06 -0.01 19 8 -0.00 -0.00 0.02 -0.01 0.00 0.02 -0.01 -0.00 0.02 20 8 0.02 0.01 -0.01 0.03 0.02 -0.02 0.03 0.02 -0.02 21 1 -0.07 -0.03 0.04 -0.13 -0.06 0.08 -0.21 -0.10 0.13 22 1 0.15 -0.00 -0.00 -0.20 -0.01 -0.12 -0.44 0.00 -0.14 23 1 0.37 0.01 0.17 0.55 0.03 0.28 0.40 0.03 0.23 40 41 42 A A A Frequencies -- 1280.2772 1290.9665 1331.2072 Red. masses -- 1.3984 3.3394 1.6162 Frc consts -- 1.3505 3.2791 1.6875 IR Inten -- 6.7052 205.7870 31.7343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 -0.05 0.02 0.00 0.01 0.09 -0.00 0.04 2 6 -0.05 0.07 -0.02 -0.01 0.02 -0.02 -0.11 0.02 -0.02 3 6 0.07 0.03 -0.03 -0.07 0.06 -0.03 0.09 0.04 -0.04 4 6 -0.02 -0.01 0.02 0.13 -0.07 0.04 -0.00 0.01 0.01 5 6 0.01 -0.00 0.00 0.28 0.01 -0.06 -0.03 -0.06 0.05 6 6 0.00 -0.02 0.01 0.05 0.00 -0.01 -0.00 -0.02 0.02 7 6 -0.01 -0.03 0.02 -0.04 -0.05 0.05 -0.04 0.03 -0.00 8 1 0.35 -0.17 0.10 -0.22 0.02 0.03 0.42 -0.19 0.05 9 1 0.06 0.02 -0.01 -0.06 -0.06 0.06 0.32 0.13 -0.16 10 8 0.00 -0.00 0.00 -0.23 -0.00 0.04 0.03 0.01 -0.01 11 6 -0.00 0.00 -0.00 0.10 0.04 -0.05 -0.00 -0.01 0.01 12 1 -0.02 -0.03 0.03 0.06 -0.04 0.02 0.00 0.00 -0.00 13 1 0.01 -0.00 -0.01 -0.32 -0.05 0.11 0.01 0.02 0.00 14 1 0.01 0.00 0.00 -0.32 -0.07 0.09 0.01 0.00 -0.02 15 1 -0.21 0.06 -0.03 -0.62 0.23 -0.08 -0.36 0.15 -0.07 16 35 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 1 -0.22 -0.10 0.13 -0.21 -0.05 0.06 -0.27 -0.12 0.15 18 6 -0.02 -0.02 -0.00 0.01 0.00 0.00 0.06 0.02 0.02 19 8 0.02 0.02 -0.05 -0.00 -0.00 0.00 -0.02 -0.01 0.01 20 8 -0.01 -0.01 0.05 -0.00 0.00 -0.01 -0.02 -0.00 -0.03 21 1 0.35 0.18 -0.18 -0.08 -0.04 0.04 -0.26 -0.13 0.12 22 1 0.40 0.07 0.32 -0.06 -0.01 -0.05 -0.26 -0.12 -0.29 23 1 0.38 -0.01 0.25 -0.02 0.01 -0.03 -0.02 0.09 -0.21 43 44 45 A A A Frequencies -- 1371.4620 1380.2604 1406.4345 Red. masses -- 2.8264 2.2058 2.7133 Frc consts -- 3.1322 2.4759 3.1622 IR Inten -- 20.9022 228.2652 50.5709 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.02 -0.08 -0.02 -0.07 -0.02 -0.03 0.07 2 6 -0.14 -0.04 0.04 0.02 0.04 -0.03 0.01 0.21 -0.14 3 6 0.18 0.04 -0.06 -0.03 -0.03 0.03 -0.10 -0.09 0.08 4 6 -0.15 -0.02 0.05 -0.01 0.01 -0.01 0.05 -0.05 0.02 5 6 0.05 0.16 -0.13 0.02 0.02 -0.02 0.01 0.14 -0.11 6 6 0.13 -0.03 -0.00 0.02 -0.01 -0.00 -0.06 -0.06 0.06 7 6 -0.06 -0.01 0.02 -0.03 -0.02 0.01 0.03 -0.08 0.05 8 1 -0.18 0.02 0.01 0.15 -0.08 0.06 0.38 -0.24 0.09 9 1 -0.36 -0.28 0.27 -0.07 -0.05 0.06 0.05 -0.02 0.01 10 8 -0.02 -0.04 0.04 -0.01 -0.01 0.01 0.01 -0.02 0.01 11 6 -0.02 0.03 -0.02 -0.00 0.00 -0.00 -0.02 0.01 -0.00 12 1 -0.05 -0.06 0.05 -0.00 -0.00 0.00 -0.02 -0.01 0.01 13 1 0.03 -0.07 -0.03 -0.00 -0.02 -0.00 0.05 -0.02 -0.02 14 1 0.05 -0.01 0.07 0.00 -0.00 0.02 0.06 0.01 0.01 15 1 0.48 -0.32 0.12 0.19 -0.07 0.02 0.26 -0.14 0.07 16 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 -0.24 -0.14 0.17 0.07 0.01 -0.04 0.15 0.06 -0.07 18 6 0.01 0.01 0.00 0.24 0.07 0.10 -0.01 -0.01 -0.02 19 8 -0.00 -0.00 0.00 -0.04 -0.01 -0.02 -0.00 -0.00 0.02 20 8 -0.01 -0.00 -0.00 -0.07 -0.01 -0.06 0.00 0.00 0.01 21 1 -0.02 -0.01 0.01 -0.61 -0.29 0.29 0.05 0.03 -0.03 22 1 0.02 -0.09 -0.14 0.26 0.17 0.34 -0.23 -0.27 -0.38 23 1 0.00 0.06 -0.13 0.06 -0.09 0.17 0.29 0.26 -0.28 46 47 48 A A A Frequencies -- 1461.4529 1472.6846 1493.3205 Red. masses -- 1.2026 1.3093 1.3090 Frc consts -- 1.5134 1.6731 1.7198 IR Inten -- 29.0670 93.1056 19.5324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.03 -0.01 -0.00 0.01 -0.00 -0.01 0.01 2 6 0.01 -0.04 0.04 0.04 -0.00 -0.00 0.04 0.02 -0.02 3 6 0.00 0.01 -0.01 -0.00 -0.02 0.01 -0.01 -0.02 0.02 4 6 0.00 0.00 -0.00 -0.06 0.05 -0.03 -0.04 0.04 -0.02 5 6 -0.01 -0.03 0.02 0.02 -0.05 0.03 0.03 -0.04 0.02 6 6 -0.00 0.02 -0.02 0.01 0.00 -0.00 0.07 0.02 -0.03 7 6 0.03 -0.00 -0.00 -0.05 0.02 -0.01 -0.09 0.01 0.01 8 1 -0.20 0.09 -0.04 0.16 -0.07 0.02 0.16 -0.10 0.05 9 1 -0.06 0.00 0.01 0.07 0.03 -0.04 -0.05 -0.05 0.05 10 8 0.00 0.00 -0.00 0.02 0.02 -0.02 -0.01 -0.01 0.01 11 6 0.00 -0.01 0.01 0.05 0.06 -0.05 0.03 -0.04 0.02 12 1 0.01 0.03 -0.02 -0.12 -0.40 0.31 -0.04 -0.19 0.14 13 1 0.02 0.06 -0.00 -0.37 -0.38 0.12 -0.15 0.63 0.04 14 1 0.01 0.02 -0.06 -0.32 -0.17 0.41 -0.26 0.19 -0.56 15 1 -0.08 0.04 -0.02 0.20 -0.06 0.01 0.13 -0.03 0.00 16 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 -0.01 0.02 -0.00 0.07 0.02 -0.03 0.05 0.01 -0.02 18 6 0.03 0.02 0.01 -0.02 -0.00 -0.00 -0.02 -0.01 -0.00 19 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 8 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 21 1 -0.04 -0.02 0.02 0.02 0.01 -0.01 0.02 0.01 -0.01 22 1 0.52 -0.43 -0.28 0.02 -0.07 -0.06 -0.05 -0.02 -0.03 23 1 0.25 0.36 -0.42 0.04 0.06 -0.07 0.02 0.02 -0.03 49 50 51 A A A Frequencies -- 1495.4852 1497.8309 1574.2727 Red. masses -- 1.9385 1.0447 3.6271 Frc consts -- 2.5544 1.3809 5.2963 IR Inten -- 258.4207 16.3001 159.2130 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.00 -0.00 0.00 0.04 -0.02 0.01 2 6 -0.09 -0.01 0.02 0.00 0.00 -0.00 -0.13 0.17 -0.10 3 6 0.02 0.02 -0.02 -0.00 0.00 0.00 -0.01 -0.03 0.03 4 6 0.04 -0.06 0.04 -0.00 0.00 0.00 0.05 0.02 -0.02 5 6 -0.07 0.09 -0.05 0.00 -0.00 -0.00 -0.16 -0.11 0.11 6 6 -0.12 -0.03 0.05 0.00 0.00 -0.00 0.18 0.15 -0.14 7 6 0.16 -0.02 -0.01 -0.00 0.00 0.00 0.08 -0.17 0.11 8 1 -0.26 0.16 -0.08 0.00 -0.00 0.00 -0.45 0.04 0.05 9 1 0.07 0.07 -0.06 -0.00 -0.00 0.00 -0.56 -0.20 0.24 10 8 0.06 -0.00 -0.01 -0.00 -0.01 -0.01 0.04 0.01 -0.02 11 6 0.04 0.00 -0.01 -0.01 -0.03 -0.04 0.02 0.01 -0.01 12 1 -0.13 -0.44 0.37 0.11 0.42 0.57 -0.00 -0.07 0.06 13 1 -0.36 0.27 0.11 -0.46 0.06 0.13 -0.09 -0.12 0.03 14 1 -0.39 0.05 -0.20 0.49 0.03 -0.02 -0.07 -0.05 0.12 15 1 -0.10 -0.01 0.02 -0.00 -0.01 -0.02 -0.15 0.11 -0.05 16 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 -0.06 -0.02 0.03 0.00 0.00 -0.00 -0.04 -0.03 0.02 18 6 0.04 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 19 8 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 8 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 -0.04 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 0.05 0.06 0.07 0.00 -0.00 -0.00 -0.19 0.05 -0.01 23 1 -0.04 -0.06 0.08 0.00 0.00 -0.00 0.06 -0.03 0.05 52 53 54 A A A Frequencies -- 1622.5499 1791.1911 2882.8346 Red. masses -- 5.0541 9.8294 1.0760 Frc consts -- 7.8395 18.5807 5.2688 IR Inten -- 98.3548 239.7301 280.8739 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 0.04 0.01 -0.03 0.00 0.00 -0.00 2 6 -0.13 0.10 -0.05 -0.04 0.00 0.02 -0.00 0.00 -0.00 3 6 0.06 -0.03 0.01 -0.00 0.00 0.01 -0.04 0.00 -0.07 4 6 -0.25 0.17 -0.08 0.01 -0.01 -0.00 -0.00 0.00 -0.00 5 6 0.29 -0.18 0.08 -0.00 0.02 -0.01 -0.00 -0.00 0.00 6 6 -0.19 0.02 0.02 -0.03 -0.01 0.01 -0.00 0.00 -0.00 7 6 0.23 -0.11 0.04 0.04 -0.01 -0.00 0.00 -0.00 -0.00 8 1 -0.31 0.12 -0.04 -0.03 0.02 -0.01 0.00 0.00 -0.00 9 1 0.22 0.23 -0.22 0.01 0.01 0.00 0.00 -0.00 0.00 10 8 -0.07 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 0.04 0.14 -0.11 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.11 0.11 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.09 0.04 -0.12 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 0.51 -0.14 0.00 0.01 -0.01 -0.00 0.00 0.01 0.00 16 35 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 1 0.06 -0.01 -0.01 0.11 0.07 -0.14 0.48 -0.02 0.87 18 6 0.01 0.00 -0.01 -0.24 -0.23 0.63 -0.00 -0.00 0.01 19 8 -0.00 -0.00 0.01 0.14 0.14 -0.40 0.00 0.00 -0.00 20 8 -0.00 -0.00 -0.00 0.05 0.03 -0.05 0.00 0.00 -0.00 21 1 -0.00 0.00 -0.00 -0.31 -0.15 0.17 -0.00 -0.00 0.00 22 1 -0.09 0.03 -0.00 -0.13 -0.08 -0.21 -0.00 -0.00 -0.00 23 1 0.05 -0.01 0.03 -0.06 0.05 -0.12 -0.01 0.01 0.00 55 56 57 A A A Frequencies -- 3015.6886 3031.7283 3105.2764 Red. masses -- 1.0691 1.0332 1.1086 Frc consts -- 5.7284 5.5951 6.2982 IR Inten -- 7.8926 13.3861 10.9192 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 -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 -0.00 0.00 0.00 8 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 0.00 0.04 -0.03 -0.01 -0.06 -0.08 12 1 -0.00 0.00 -0.00 -0.30 0.10 -0.02 0.01 -0.02 -0.02 13 1 0.00 0.00 0.00 0.22 0.03 0.64 0.24 0.02 0.65 14 1 0.00 -0.00 -0.00 0.05 -0.60 -0.26 -0.07 0.66 0.27 15 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 16 35 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 -0.00 0.00 -0.01 -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 -0.05 -0.17 0.11 0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 -0.28 0.82 0.45 0.00 -0.00 -0.00 0.00 -0.00 -0.00 58 59 60 A A A Frequencies -- 3121.6277 3170.7136 3179.3287 Red. masses -- 1.0916 1.1022 1.0906 Frc consts -- 6.2675 6.5288 6.4949 IR Inten -- 0.6217 1.8184 2.6222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.04 -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 0.04 -0.06 0.03 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.02 8 1 -0.01 -0.02 0.02 0.00 0.00 -0.00 -0.16 -0.30 0.24 9 1 -0.00 0.00 -0.00 0.01 -0.02 0.01 -0.52 0.64 -0.38 10 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 -0.08 0.04 -0.01 -0.00 0.00 -0.00 12 1 0.00 -0.00 0.00 0.90 -0.30 0.05 0.02 -0.01 0.00 13 1 -0.00 -0.00 -0.00 0.06 0.02 0.20 0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 0.01 -0.19 -0.09 0.00 -0.00 -0.00 15 1 -0.00 -0.00 0.00 0.01 0.02 -0.02 -0.01 -0.01 0.01 16 35 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 -0.00 -0.00 -0.00 0.00 0.00 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 0.27 0.75 -0.56 0.00 0.00 -0.00 -0.01 -0.01 0.01 23 1 -0.06 0.15 0.10 0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 62 63 A A A Frequencies -- 3192.7317 3220.6556 3719.3105 Red. masses -- 1.0942 1.0914 1.0646 Frc consts -- 6.5718 6.6697 8.6769 IR Inten -- 3.5931 6.0051 177.7336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 -0.03 -0.06 0.05 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 0.02 -0.03 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 -0.03 -0.06 0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 0.35 0.65 -0.52 -0.00 -0.01 0.01 -0.00 0.00 -0.00 9 1 -0.24 0.29 -0.17 -0.01 0.01 -0.01 -0.00 0.00 -0.00 10 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 13 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 14 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 15 1 0.00 0.00 -0.00 0.39 0.71 -0.58 -0.00 -0.00 0.00 16 35 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 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 -0.03 0.00 -0.05 21 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.54 -0.02 0.84 22 1 0.01 0.02 -0.01 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 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 35 and mass 78.91834 Atom 17 has atomic number 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 -- 2233.843279 4637.142708 6002.538588 X 0.999740 0.018657 -0.013125 Y -0.019173 0.999002 -0.040351 Z 0.012359 0.040592 0.999099 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03877 0.01868 0.01443 Rotational constants (GHZ): 0.80791 0.38919 0.30066 Zero-point vibrational energy 462224.4 (Joules/Mol) 110.47428 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.08 74.55 90.22 98.15 184.21 (Kelvin) 208.74 264.68 305.18 348.65 422.83 483.81 490.46 503.04 659.31 684.06 755.83 768.47 806.42 890.59 931.41 980.77 1034.74 1125.34 1169.53 1239.24 1266.27 1290.52 1375.19 1429.14 1464.05 1492.35 1514.26 1573.81 1655.85 1681.32 1701.32 1720.28 1733.59 1749.72 1842.03 1857.41 1915.31 1973.23 1985.89 2023.55 2102.70 2118.86 2148.56 2151.67 2155.04 2265.03 2334.49 2577.12 4147.76 4338.90 4361.98 4467.80 4491.33 4561.95 4574.34 4593.63 4633.81 5351.26 Zero-point correction= 0.176052 (Hartree/Particle) Thermal correction to Energy= 0.189030 Thermal correction to Enthalpy= 0.189974 Thermal correction to Gibbs Free Energy= 0.134225 Sum of electronic and zero-point Energies= -3148.505079 Sum of electronic and thermal Energies= -3148.492101 Sum of electronic and thermal Enthalpies= -3148.491157 Sum of electronic and thermal Free Energies= -3148.546906 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.618 46.938 117.335 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.389 Rotational 0.889 2.981 32.497 Vibrational 116.841 40.976 42.449 Vibration 1 0.594 1.984 5.788 Vibration 2 0.596 1.977 4.747 Vibration 3 0.597 1.972 4.370 Vibration 4 0.598 1.969 4.204 Vibration 5 0.611 1.925 2.975 Vibration 6 0.616 1.908 2.736 Vibration 7 0.631 1.862 2.288 Vibration 8 0.643 1.822 2.025 Vibration 9 0.659 1.775 1.786 Vibration 10 0.689 1.685 1.452 Vibration 11 0.717 1.603 1.230 Vibration 12 0.720 1.594 1.208 Vibration 13 0.727 1.576 1.168 Vibration 14 0.816 1.343 0.771 Vibration 15 0.832 1.305 0.722 Vibration 16 0.880 1.194 0.598 Vibration 17 0.889 1.175 0.578 Vibration 18 0.916 1.117 0.523 Vibration 19 0.979 0.992 0.418 Q Log10(Q) Ln(Q) Total Bot 0.182329D-61 -61.739145 -142.159634 Total V=0 0.173407D+20 19.239066 44.299586 Vib (Bot) 0.428585D-76 -76.367963 -175.843733 Vib (Bot) 1 0.675744D+01 0.829782 1.910644 Vib (Bot) 2 0.398895D+01 0.600859 1.383529 Vib (Bot) 3 0.329205D+01 0.517466 1.191510 Vib (Bot) 4 0.302389D+01 0.480566 1.106543 Vib (Bot) 5 0.159312D+01 0.202248 0.465692 Vib (Bot) 6 0.139956D+01 0.145991 0.336157 Vib (Bot) 7 0.109029D+01 0.037541 0.086441 Vib (Bot) 8 0.935589D+00 -0.028915 -0.066579 Vib (Bot) 9 0.808306D+00 -0.092424 -0.212814 Vib (Bot) 10 0.649338D+00 -0.187529 -0.431801 Vib (Bot) 11 0.553501D+00 -0.256881 -0.591491 Vib (Bot) 12 0.544410D+00 -0.264074 -0.608052 Vib (Bot) 13 0.527825D+00 -0.277510 -0.638990 Vib (Bot) 14 0.371709D+00 -0.429797 -0.989644 Vib (Bot) 15 0.353135D+00 -0.452059 -1.040904 Vib (Bot) 16 0.305759D+00 -0.514620 -1.184957 Vib (Bot) 17 0.298278D+00 -0.525378 -1.209729 Vib (Bot) 18 0.277166D+00 -0.557261 -1.283140 Vib (Bot) 19 0.236508D+00 -0.626155 -1.441774 Vib (V=0) 0.407613D+05 4.610248 10.615488 Vib (V=0) 1 0.727591D+01 0.861887 1.984569 Vib (V=0) 2 0.452017D+01 0.655155 1.508549 Vib (V=0) 3 0.382980D+01 0.583177 1.342814 Vib (V=0) 4 0.356495D+01 0.552053 1.271149 Vib (V=0) 5 0.216974D+01 0.336407 0.774606 Vib (V=0) 6 0.198619D+01 0.298021 0.686219 Vib (V=0) 7 0.169947D+01 0.230313 0.530316 Vib (V=0) 8 0.156081D+01 0.193351 0.445208 Vib (V=0) 9 0.145045D+01 0.161503 0.371875 Vib (V=0) 10 0.131954D+01 0.120421 0.277281 Vib (V=0) 11 0.124590D+01 0.095482 0.219856 Vib (V=0) 12 0.123918D+01 0.093133 0.214447 Vib (V=0) 13 0.122705D+01 0.088862 0.204612 Vib (V=0) 14 0.112303D+01 0.050392 0.116031 Vib (V=0) 15 0.111213D+01 0.046156 0.106278 Vib (V=0) 16 0.108608D+01 0.035861 0.082574 Vib (V=0) 17 0.108221D+01 0.034312 0.079006 Vib (V=0) 18 0.107168D+01 0.030066 0.069230 Vib (V=0) 19 0.105311D+01 0.022476 0.051752 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.150714D+09 8.178153 18.830894 Rotational 0.282270D+07 6.450665 14.853204 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007281 -0.000002162 -0.000003129 2 6 -0.000036695 -0.000006502 -0.000041008 3 6 0.000033658 0.000030694 0.000008564 4 6 0.000005688 -0.000001571 -0.000005197 5 6 -0.000017180 0.000010641 0.000004282 6 6 0.000011966 0.000000606 0.000009063 7 6 0.000022377 0.000005639 0.000014504 8 1 -0.000003285 -0.000001085 -0.000000474 9 1 -0.000002724 0.000002321 -0.000005703 10 8 -0.000001292 -0.000010888 -0.000006195 11 6 0.000006605 0.000004529 0.000003694 12 1 -0.000001073 0.000001176 -0.000000443 13 1 -0.000003281 -0.000002144 0.000000463 14 1 0.000000393 -0.000002843 -0.000000821 15 1 0.000000913 -0.000005374 -0.000002661 16 35 -0.000018015 -0.000022513 0.000016308 17 1 -0.000002758 -0.000006986 0.000000554 18 6 -0.000000593 0.000004515 0.000007544 19 8 0.000000034 -0.000000407 -0.000000911 20 8 -0.000002150 -0.000000099 -0.000003037 21 1 -0.000000490 -0.000000058 -0.000000015 22 1 -0.000000506 0.000002157 0.000000912 23 1 0.000001126 0.000000354 0.000003706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041008 RMS 0.000011013 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025254 RMS 0.000004931 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 --- 0.00106 0.00228 0.00456 0.00664 0.00832 Eigenvalues --- 0.01206 0.01671 0.01765 0.01874 0.01998 Eigenvalues --- 0.02086 0.02803 0.02884 0.02972 0.03381 Eigenvalues --- 0.03687 0.04127 0.05108 0.06933 0.07639 Eigenvalues --- 0.08389 0.08426 0.08580 0.10571 0.11367 Eigenvalues --- 0.11732 0.12148 0.12699 0.12831 0.15433 Eigenvalues --- 0.15992 0.17426 0.18029 0.18456 0.18501 Eigenvalues --- 0.19184 0.20396 0.21221 0.21570 0.25154 Eigenvalues --- 0.26685 0.28002 0.29811 0.31023 0.32339 Eigenvalues --- 0.32742 0.33029 0.33320 0.34528 0.34562 Eigenvalues --- 0.35675 0.35858 0.35927 0.36301 0.37708 Eigenvalues --- 0.39312 0.43122 0.43754 0.48131 0.48862 Eigenvalues --- 0.50471 0.54618 0.86004 Angle between quadratic step and forces= 65.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032791 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81225 -0.00001 0.00000 -0.00003 -0.00003 2.81222 R2 2.90370 -0.00000 0.00000 -0.00002 -0.00002 2.90368 R3 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R4 2.07479 -0.00000 0.00000 0.00000 0.00000 2.07479 R5 2.78664 0.00002 0.00000 0.00011 0.00011 2.78675 R6 2.60122 -0.00001 0.00000 -0.00003 -0.00003 2.60119 R7 5.42656 -0.00000 0.00000 0.00002 0.00002 5.42658 R8 2.76388 -0.00001 0.00000 0.00000 0.00000 2.76388 R9 3.79277 -0.00003 0.00000 -0.00028 -0.00028 3.79249 R10 2.09484 0.00000 0.00000 0.00002 0.00002 2.09486 R11 2.59424 0.00001 0.00000 0.00002 0.00002 2.59426 R12 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R13 2.68103 -0.00001 0.00000 -0.00005 -0.00005 2.68098 R14 2.52147 -0.00000 0.00000 -0.00001 -0.00001 2.52145 R15 2.63479 0.00000 0.00000 0.00001 0.00001 2.63481 R16 2.05100 -0.00000 0.00000 -0.00000 -0.00000 2.05100 R17 2.04655 0.00000 0.00000 0.00001 0.00001 2.04656 R18 2.72013 0.00000 0.00000 0.00002 0.00002 2.72015 R19 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R20 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R21 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R22 2.27534 0.00000 0.00000 -0.00000 -0.00000 2.27534 R23 2.51475 0.00000 0.00000 0.00001 0.00001 2.51476 R24 1.83905 0.00000 0.00000 0.00000 0.00000 1.83905 A1 1.98452 -0.00000 0.00000 -0.00001 -0.00001 1.98451 A2 1.94294 -0.00000 0.00000 0.00000 0.00000 1.94295 A3 1.92055 -0.00000 0.00000 -0.00005 -0.00005 1.92049 A4 1.90655 0.00000 0.00000 0.00003 0.00003 1.90658 A5 1.83141 0.00000 0.00000 0.00001 0.00001 1.83142 A6 1.87148 0.00000 0.00000 0.00002 0.00002 1.87150 A7 2.09575 -0.00000 0.00000 -0.00002 -0.00002 2.09573 A8 2.12449 0.00002 0.00000 0.00012 0.00012 2.12460 A9 1.64657 0.00000 0.00000 0.00004 0.00004 1.64661 A10 2.06075 -0.00001 0.00000 -0.00009 -0.00009 2.06066 A11 2.34233 -0.00001 0.00000 -0.00012 -0.00012 2.34222 A12 2.07744 0.00000 0.00000 0.00001 0.00001 2.07745 A13 1.84494 -0.00000 0.00000 -0.00008 -0.00008 1.84486 A14 1.87651 -0.00001 0.00000 -0.00006 -0.00006 1.87645 A15 1.95065 -0.00000 0.00000 -0.00007 -0.00007 1.95057 A16 1.76621 0.00001 0.00000 0.00013 0.00013 1.76634 A17 2.10569 0.00000 0.00000 0.00004 0.00004 2.10573 A18 2.04437 -0.00000 0.00000 -0.00005 -0.00005 2.04432 A19 2.13311 0.00000 0.00000 0.00002 0.00002 2.13313 A20 2.06015 -0.00000 0.00000 -0.00005 -0.00005 2.06010 A21 2.21708 -0.00000 0.00000 -0.00001 -0.00001 2.21708 A22 2.00593 0.00001 0.00000 0.00005 0.00005 2.00598 A23 2.15455 0.00000 0.00000 0.00002 0.00002 2.15456 A24 2.04033 0.00000 0.00000 0.00006 0.00006 2.04039 A25 2.08827 -0.00001 0.00000 -0.00008 -0.00008 2.08819 A26 2.10735 0.00001 0.00000 0.00007 0.00007 2.10742 A27 2.09974 -0.00000 0.00000 -0.00001 -0.00001 2.09973 A28 2.07610 -0.00000 0.00000 -0.00006 -0.00006 2.07604 A29 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A30 1.83878 -0.00000 0.00000 -0.00001 -0.00001 1.83876 A31 1.92739 -0.00000 0.00000 -0.00002 -0.00002 1.92737 A32 1.92750 0.00000 0.00000 0.00000 0.00000 1.92751 A33 1.91726 0.00000 0.00000 0.00001 0.00001 1.91727 A34 1.91806 0.00000 0.00000 0.00000 0.00000 1.91807 A35 1.93272 0.00000 0.00000 0.00001 0.00001 1.93273 A36 2.18353 0.00000 0.00000 0.00000 0.00000 2.18353 A37 1.92102 0.00000 0.00000 0.00001 0.00001 1.92103 A38 2.17836 -0.00000 0.00000 -0.00001 -0.00001 2.17835 A39 1.90212 -0.00000 0.00000 -0.00001 -0.00001 1.90211 D1 0.93047 0.00000 0.00000 0.00005 0.00005 0.93053 D2 -2.13846 -0.00000 0.00000 -0.00002 -0.00002 -2.13848 D3 1.52075 -0.00000 0.00000 -0.00003 -0.00003 1.52073 D4 3.09284 0.00000 0.00000 0.00009 0.00009 3.09293 D5 0.02391 -0.00000 0.00000 0.00001 0.00001 0.02393 D6 -2.60006 -0.00000 0.00000 0.00001 0.00001 -2.60006 D7 -1.11798 0.00000 0.00000 0.00008 0.00008 -1.11790 D8 2.09628 -0.00000 0.00000 0.00000 0.00000 2.09628 D9 -0.52770 -0.00000 0.00000 -0.00000 -0.00000 -0.52770 D10 -0.41228 0.00000 0.00000 -0.00016 -0.00016 -0.41243 D11 2.75381 0.00000 0.00000 -0.00015 -0.00015 2.75366 D12 -2.59425 0.00000 0.00000 -0.00018 -0.00018 -2.59442 D13 0.57184 0.00000 0.00000 -0.00017 -0.00017 0.57167 D14 1.68721 -0.00000 0.00000 -0.00022 -0.00022 1.68699 D15 -1.42988 -0.00000 0.00000 -0.00021 -0.00021 -1.43010 D16 -3.09621 0.00000 0.00000 -0.00000 -0.00000 -3.09622 D17 -0.88620 -0.00000 0.00000 -0.00017 -0.00017 -0.88637 D18 -0.02466 0.00000 0.00000 0.00008 0.00008 -0.02459 D19 2.18535 0.00000 0.00000 -0.00009 -0.00009 2.18526 D20 3.10011 -0.00000 0.00000 0.00013 0.00013 3.10025 D21 -0.04238 -0.00000 0.00000 0.00016 0.00016 -0.04222 D22 0.02978 -0.00000 0.00000 0.00006 0.00006 0.02983 D23 -3.11272 -0.00000 0.00000 0.00008 0.00008 -3.11263 D24 -0.80060 0.00001 0.00000 0.00025 0.00025 -0.80035 D25 2.34008 0.00001 0.00000 0.00028 0.00028 2.34036 D26 0.01682 -0.00000 0.00000 -0.00022 -0.00022 0.01659 D27 -3.12999 -0.00000 0.00000 -0.00023 -0.00023 -3.13022 D28 2.21762 -0.00000 0.00000 -0.00013 -0.00013 2.21749 D29 -0.92919 -0.00000 0.00000 -0.00014 -0.00014 -0.92933 D30 -2.14227 0.00000 0.00000 -0.00005 -0.00005 -2.14232 D31 0.99410 0.00000 0.00000 -0.00006 -0.00006 0.99405 D32 -0.01322 0.00000 0.00000 0.00023 0.00023 -0.01299 D33 3.13675 0.00000 0.00000 0.00011 0.00011 3.13687 D34 3.13387 0.00000 0.00000 0.00023 0.00023 3.13410 D35 0.00065 0.00000 0.00000 0.00012 0.00012 0.00077 D36 0.01855 -0.00000 0.00000 -0.00009 -0.00009 0.01845 D37 -3.13222 0.00000 0.00000 -0.00011 -0.00011 -3.13234 D38 -3.13042 -0.00000 0.00000 0.00001 0.00001 -3.13041 D39 0.00200 0.00000 0.00000 -0.00001 -0.00001 0.00198 D40 0.00200 0.00000 0.00000 0.00055 0.00055 0.00255 D41 -3.13144 0.00000 0.00000 0.00044 0.00044 -3.13100 D42 -0.02772 0.00000 0.00000 -0.00005 -0.00005 -0.02777 D43 3.11477 0.00000 0.00000 -0.00008 -0.00008 3.11468 D44 3.12329 0.00000 0.00000 -0.00003 -0.00003 3.12326 D45 -0.01741 0.00000 0.00000 -0.00006 -0.00006 -0.01747 D46 3.14092 -0.00000 0.00000 -0.00084 -0.00084 3.14008 D47 -1.07301 -0.00000 0.00000 -0.00084 -0.00084 -1.07385 D48 1.07066 -0.00000 0.00000 -0.00084 -0.00084 1.06982 D49 3.09316 -0.00000 0.00000 -0.00001 -0.00001 3.09315 D50 -0.02402 0.00000 0.00000 -0.00001 -0.00001 -0.02403 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001948 0.001800 NO RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-2.023828D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5366 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0979 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4747 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3765 -DE/DX = 0.0 ! ! R7 R(2,16) 2.8716 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4626 -DE/DX = 0.0 ! ! R9 R(3,16) 2.0069 -DE/DX = 0.0 ! ! R10 R(3,17) 1.1086 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3728 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0806 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4187 -DE/DX = 0.0 ! ! R14 R(5,10) 1.3343 -DE/DX = 0.0 ! ! R15 R(6,7) 1.3943 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0853 -DE/DX = 0.0 ! ! R17 R(7,8) 1.083 -DE/DX = 0.0 ! ! R18 R(10,11) 1.4394 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0854 -DE/DX = 0.0 ! ! R20 R(11,13) 1.092 -DE/DX = 0.0 ! ! R21 R(11,14) 1.0918 -DE/DX = 0.0 ! ! R22 R(18,19) 1.2041 -DE/DX = 0.0 ! ! R23 R(18,20) 1.3308 -DE/DX = 0.0 ! ! R24 R(20,21) 0.9732 -DE/DX = 0.0 ! ! A1 A(2,1,18) 113.704 -DE/DX = 0.0 ! ! A2 A(2,1,22) 111.3227 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.0363 -DE/DX = 0.0 ! ! A4 A(18,1,22) 109.2391 -DE/DX = 0.0 ! ! A5 A(18,1,23) 104.9327 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.2291 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.0764 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.7308 -DE/DX = 0.0 ! ! A9 A(1,2,16) 94.3438 -DE/DX = 0.0 ! ! A10 A(3,2,7) 118.0669 -DE/DX = 0.0 ! ! A11 A(7,2,16) 134.1991 -DE/DX = 0.0 ! ! A12 A(2,3,4) 119.029 -DE/DX = 0.0 ! ! A13 A(2,3,17) 105.7027 -DE/DX = 0.0 ! ! A14 A(4,3,16) 107.5127 -DE/DX = 0.0 ! ! A15 A(4,3,17) 111.7597 -DE/DX = 0.0 ! ! A16 A(16,3,17) 101.2036 -DE/DX = 0.0 ! ! A17 A(3,4,5) 120.6494 -DE/DX = 0.0 ! ! A18 A(3,4,15) 117.1309 -DE/DX = 0.0 ! ! A19 A(5,4,15) 122.2191 -DE/DX = 0.0 ! ! A20 A(4,5,6) 118.035 -DE/DX = 0.0 ! ! A21 A(4,5,10) 127.0291 -DE/DX = 0.0 ! ! A22 A(6,5,10) 114.9344 -DE/DX = 0.0 ! ! A23 A(5,6,7) 123.4474 -DE/DX = 0.0 ! ! A24 A(5,6,9) 116.9058 -DE/DX = 0.0 ! ! A25 A(7,6,9) 119.6447 -DE/DX = 0.0 ! ! A26 A(2,7,6) 120.7462 -DE/DX = 0.0 ! ! A27 A(2,7,8) 120.3054 -DE/DX = 0.0 ! ! A28 A(6,7,8) 118.9483 -DE/DX = 0.0 ! ! A29 A(5,10,11) 118.8497 -DE/DX = 0.0 ! ! A30 A(10,11,12) 105.3534 -DE/DX = 0.0 ! ! A31 A(10,11,13) 110.4302 -DE/DX = 0.0 ! ! A32 A(10,11,14) 110.438 -DE/DX = 0.0 ! ! A33 A(12,11,13) 109.8518 -DE/DX = 0.0 ! ! A34 A(12,11,14) 109.8971 -DE/DX = 0.0 ! ! A35 A(13,11,14) 110.7375 -DE/DX = 0.0 ! ! A36 A(1,18,19) 125.1069 -DE/DX = 0.0 ! ! A37 A(1,18,20) 110.0668 -DE/DX = 0.0 ! ! A38 A(19,18,20) 124.8102 -DE/DX = 0.0 ! ! A39 A(18,20,21) 108.9827 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 53.3153 -DE/DX = 0.0 ! ! D2 D(18,1,2,7) -122.5258 -DE/DX = 0.0 ! ! D3 D(18,1,2,16) 87.1312 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 177.212 -DE/DX = 0.0 ! ! D5 D(22,1,2,7) 1.3709 -DE/DX = 0.0 ! ! D6 D(22,1,2,16) -148.9722 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -64.0507 -DE/DX = 0.0 ! ! D8 D(23,1,2,7) 120.1082 -DE/DX = 0.0 ! ! D9 D(23,1,2,16) -30.2349 -DE/DX = 0.0 ! ! D10 D(2,1,18,19) -23.6308 -DE/DX = 0.0 ! ! D11 D(2,1,18,20) 157.7732 -DE/DX = 0.0 ! ! D12 D(22,1,18,19) -148.6496 -DE/DX = 0.0 ! ! D13 D(22,1,18,20) 32.7544 -DE/DX = 0.0 ! ! D14 D(23,1,18,19) 96.6576 -DE/DX = 0.0 ! ! D15 D(23,1,18,20) -81.9385 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -177.4003 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) -50.7852 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -1.4087 -DE/DX = 0.0 ! ! D19 D(7,2,3,17) 125.2064 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) 177.631 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -2.4193 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) 1.7094 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -178.3408 -DE/DX = 0.0 ! ! D24 D(16,2,7,6) -45.8568 -DE/DX = 0.0 ! ! D25 D(16,2,7,8) 134.093 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 0.9507 -DE/DX = 0.0 ! ! D27 D(2,3,4,15) -179.3487 -DE/DX = 0.0 ! ! D28 D(16,3,4,5) 127.0526 -DE/DX = 0.0 ! ! D29 D(16,3,4,15) -53.2467 -DE/DX = 0.0 ! ! D30 D(17,3,4,5) -122.746 -DE/DX = 0.0 ! ! D31 D(17,3,4,15) 56.9546 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -0.7442 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) 179.7291 -DE/DX = 0.0 ! ! D34 D(15,4,5,6) 179.5707 -DE/DX = 0.0 ! ! D35 D(15,4,5,10) 0.044 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 1.0573 -DE/DX = 0.0 ! ! D37 D(4,5,6,9) -179.4697 -DE/DX = 0.0 ! ! D38 D(10,5,6,7) -179.3594 -DE/DX = 0.0 ! ! D39 D(10,5,6,9) 0.1136 -DE/DX = 0.0 ! ! D40 D(4,5,10,11) 0.1463 -DE/DX = 0.0 ! ! D41 D(6,5,10,11) -179.393 -DE/DX = 0.0 ! ! D42 D(5,6,7,2) -1.5913 -DE/DX = 0.0 ! ! D43 D(5,6,7,8) 178.4583 -DE/DX = 0.0 ! ! D44 D(9,6,7,2) 178.9494 -DE/DX = 0.0 ! ! D45 D(9,6,7,8) -1.001 -DE/DX = 0.0 ! ! D46 D(5,10,11,12) 179.9133 -DE/DX = 0.0 ! ! D47 D(5,10,11,13) -61.5272 -DE/DX = 0.0 ! ! D48 D(5,10,11,14) 61.2961 -DE/DX = 0.0 ! ! D49 D(1,18,20,21) 177.2242 -DE/DX = 0.0 ! ! D50 D(19,18,20,21) -1.3768 -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 0.158726D+01 0.403440D+01 0.134573D+02 x -0.134003D+01 -0.340601D+01 -0.113612D+02 y -0.415748D+00 -0.105673D+01 -0.352486D+01 z 0.742200D+00 0.188648D+01 0.629263D+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 0.143232D+03 0.212248D+02 0.236158D+02 aniso 0.820392D+02 0.121570D+02 0.135264D+02 xx 0.138922D+03 0.205861D+02 0.229052D+02 yx 0.636074D+01 0.942565D+00 0.104874D+01 yy 0.998479D+02 0.147959D+02 0.164627D+02 zx -0.612163D+01 -0.907131D+00 -0.100932D+01 zy 0.882033D+01 0.130704D+01 0.145428D+01 zz 0.190926D+03 0.282923D+02 0.314795D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.16007461 0.04609759 0.29872947 6 2.21145042 0.86828041 1.56705829 6 4.64948244 0.67290247 0.23170111 6 6.96595288 1.39135170 1.55714871 6 6.88325605 2.20071707 4.02051663 6 4.48974395 2.34584018 5.21965691 6 2.23168434 1.67235117 4.04079935 1 0.48588587 1.79244273 5.10199438 1 4.46304557 3.00601265 7.16132379 8 8.83496218 2.90137337 5.45499345 6 11.33666015 2.83891575 4.38882574 1 12.58177679 3.48019877 5.88725668 1 11.83696081 0.91426040 3.83760159 1 11.46401273 4.11764063 2.77457747 1 8.71739939 1.24538067 0.51734195 35 4.52980959 2.64268725 -3.00724217 1 4.74494314 -1.29134591 -0.49009274 6 -0.04701144 -2.66063083 -0.74641852 8 1.86052429 -3.77232351 -1.29650980 8 -2.37218260 -3.58138332 -1.01057172 1 -2.26967841 -5.26171294 -1.75090627 1 -1.77964300 0.22040105 1.55533301 1 -0.53363107 1.24245937 -1.35472536 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.158726D+01 0.403440D+01 0.134573D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.158726D+01 0.403440D+01 0.134573D+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 0.143232D+03 0.212248D+02 0.236158D+02 aniso 0.820392D+02 0.121570D+02 0.135264D+02 xx 0.166554D+03 0.246808D+02 0.274611D+02 yx 0.270794D+02 0.401276D+01 0.446479D+01 yy 0.110044D+03 0.163069D+02 0.181438D+02 zx 0.192585D+02 0.285382D+01 0.317530D+01 zy 0.163691D+02 0.242564D+01 0.269889D+01 zz 0.153098D+03 0.226867D+02 0.252424D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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 2\\1,1\C,-0.1807031971,-0.0053891182,0.0087940442\C,-0. 1674061658,0.0444617476,1.4960802459\C,1.1083328283,-0.0633991791,2.22 77741142\C,1.0893981554,-0.0694029528,3.6902199304\C,-0.0981625053,0.0 040268136,4.3750013605\C,-1.2969216441,0.1018680696,3.6225253444\C,-1. 331163142,0.1055758225,2.2286792317\H,-2.2900037411,0.1582654725,1.727 9684095\H,-2.2242730968,0.1678854324,4.1825538964\O,-0.2636694661,0.00 30195403,5.698999742\C,0.898538562,-0.0801790031,6.544169292\H,0.51687 39335,-0.0636616988,7.5600918156\H,1.4344327194,-1.0145385731,6.364513 3414\H,1.5524144988,0.7784518238,6.3788703121\H,2.0422842382,-0.138562 129,4.1951593368\Br,2.3657102937,1.388719783,1.6458820891\H,1.61339688 72,-0.9618093475,1.8195603778\C,0.5328124784,-1.234919884,-0.574480269 8\O,1.3864018968,-1.8715507013,-0.0124865222\O,0.0913725045,-1.4773748 251,-1.8062440253\H,0.5839987746,-2.2305569166,-2.1765457223\H,-1.1968 083694,0.0374973404,-0.3796564598\H,0.3609177871,0.8570683476,-0.40140 52659\\Version=ES64L-G16RevC.01\State=1-A\HF=-3148.6811312\RMSD=3.108e -09\RMSF=1.101e-05\ZeroPoint=0.176052\Thermal=0.1890303\ETot=-3148.492 1008\HTot=-3148.4911567\GTot=-3148.5469062\Dipole=-1.3400276,-0.415748 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Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 2 hours 10 minutes 2.2 seconds. Elapsed time: 0 days 0 hours 8 minutes 10.8 seconds. File lengths (MBytes): RWF= 414 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Sun May 18 11:56:39 2025.