Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385176/Gau-300101.inp" -scrdir="/scratch/webmo-1704971/385176/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 300103. 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 20-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) -------------------------------------------------------- 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=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; ----------------------------------------- C9H10ONBr 3-bromo-2-methylacetanilide H2O ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 Br 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 N 3 B11 4 A10 5 D9 0 C 12 B12 3 A11 4 D10 0 C 13 B13 12 A12 3 D11 0 H 14 B14 13 A13 12 D12 0 H 14 B15 13 A14 12 D13 0 H 14 B16 13 A15 12 D14 0 O 13 B17 14 A16 15 D15 0 H 12 B18 3 A17 4 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.50662 B2 1.418 B3 1.39656 B4 1.38826 B5 1.38626 B6 1.38944 B7 1.93472 B8 1.08083 B9 1.08304 B10 1.07698 B11 1.40973 B12 1.37181 B13 1.51427 B14 1.12569 B15 1.13031 B16 1.11814 B17 1.22645 B18 1.008 B19 1.08565 B20 1.09312 B21 1.09615 A1 119.93961 A2 120.97815 A3 119.84739 A4 120.74857 A5 118.59761 A6 115.91561 A7 120.87508 A8 119.63861 A9 120.84255 A10 122.14062 A11 129.95211 A12 114.70291 A13 108.27604 A14 107.90961 A15 112.96901 A16 121.24056 A17 115.28559 A18 111.45908 A19 111.31168 A20 111.40156 D1 -179.99016 D2 -0.24224 D3 0.23486 D4 -0.00891 D5 179.86034 D6 179.82958 D7 179.99029 D8 179.8302 D9 179.77824 D10 -2.95411 D11 179.5229 D12 139.47488 D13 -103.85252 D14 17.37252 D15 -41.26552 D16 176.93633 D17 -179.30643 D18 -59.37086 D19 60.97653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5066 estimate D2E/DX2 ! ! R2 R(1,20) 1.0857 estimate D2E/DX2 ! ! R3 R(1,21) 1.0931 estimate D2E/DX2 ! ! R4 R(1,22) 1.0962 estimate D2E/DX2 ! ! R5 R(2,3) 1.418 estimate D2E/DX2 ! ! R6 R(2,7) 1.3939 estimate D2E/DX2 ! ! R7 R(3,4) 1.3966 estimate D2E/DX2 ! ! R8 R(3,12) 1.4097 estimate D2E/DX2 ! ! R9 R(4,5) 1.3883 estimate D2E/DX2 ! ! R10 R(4,11) 1.077 estimate D2E/DX2 ! ! R11 R(5,6) 1.3863 estimate D2E/DX2 ! ! R12 R(5,10) 1.083 estimate D2E/DX2 ! ! R13 R(6,7) 1.3894 estimate D2E/DX2 ! ! R14 R(6,9) 1.0808 estimate D2E/DX2 ! ! R15 R(7,8) 1.9347 estimate D2E/DX2 ! ! R16 R(12,13) 1.3718 estimate D2E/DX2 ! ! R17 R(12,19) 1.008 estimate D2E/DX2 ! ! R18 R(13,14) 1.5143 estimate D2E/DX2 ! ! R19 R(13,18) 1.2264 estimate D2E/DX2 ! ! R20 R(14,15) 1.1257 estimate D2E/DX2 ! ! R21 R(14,16) 1.1303 estimate D2E/DX2 ! ! R22 R(14,17) 1.1181 estimate D2E/DX2 ! ! A1 A(2,1,20) 111.4591 estimate D2E/DX2 ! ! A2 A(2,1,21) 111.3117 estimate D2E/DX2 ! ! A3 A(2,1,22) 111.4016 estimate D2E/DX2 ! ! A4 A(20,1,21) 107.4404 estimate D2E/DX2 ! ! A5 A(20,1,22) 107.2203 estimate D2E/DX2 ! ! A6 A(21,1,22) 107.7952 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.9396 estimate D2E/DX2 ! ! A8 A(1,2,7) 123.4667 estimate D2E/DX2 ! ! A9 A(3,2,7) 116.5937 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.9782 estimate D2E/DX2 ! ! A11 A(2,3,12) 116.8812 estimate D2E/DX2 ! ! A12 A(4,3,12) 122.1406 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.8474 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.3088 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.8426 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.7486 estimate D2E/DX2 ! ! A17 A(4,5,10) 119.6128 estimate D2E/DX2 ! ! A18 A(6,5,10) 119.6386 estimate D2E/DX2 ! ! A19 A(5,6,7) 118.5976 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.8751 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.5271 estimate D2E/DX2 ! ! A22 A(2,7,6) 123.2338 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.8506 estimate D2E/DX2 ! ! A24 A(6,7,8) 115.9156 estimate D2E/DX2 ! ! A25 A(3,12,13) 129.9521 estimate D2E/DX2 ! ! A26 A(3,12,19) 115.2856 estimate D2E/DX2 ! ! A27 A(13,12,19) 114.7622 estimate D2E/DX2 ! ! A28 A(12,13,14) 114.7029 estimate D2E/DX2 ! ! A29 A(12,13,18) 124.0521 estimate D2E/DX2 ! ! A30 A(14,13,18) 121.2406 estimate D2E/DX2 ! ! A31 A(13,14,15) 108.276 estimate D2E/DX2 ! ! A32 A(13,14,16) 107.9096 estimate D2E/DX2 ! ! A33 A(13,14,17) 112.969 estimate D2E/DX2 ! ! A34 A(15,14,16) 108.0085 estimate D2E/DX2 ! ! A35 A(15,14,17) 110.0135 estimate D2E/DX2 ! ! A36 A(16,14,17) 109.522 estimate D2E/DX2 ! ! D1 D(20,1,2,3) -179.3064 estimate D2E/DX2 ! ! D2 D(20,1,2,7) 0.6785 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -59.3709 estimate D2E/DX2 ! ! D4 D(21,1,2,7) 120.614 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 60.9765 estimate D2E/DX2 ! ! D6 D(22,1,2,7) -119.0386 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.9902 estimate D2E/DX2 ! ! D8 D(1,2,3,12) -0.0096 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0239 estimate D2E/DX2 ! ! D10 D(7,2,3,12) -179.9955 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -179.7738 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.1398 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.2115 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -179.8749 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -0.2422 estimate D2E/DX2 ! ! D16 D(2,3,4,11) -179.8438 estimate D2E/DX2 ! ! D17 D(12,3,4,5) 179.7782 estimate D2E/DX2 ! ! D18 D(12,3,4,11) 0.1767 estimate D2E/DX2 ! ! D19 D(2,3,12,13) 177.0656 estimate D2E/DX2 ! ! D20 D(2,3,12,19) -3.044 estimate D2E/DX2 ! ! D21 D(4,3,12,13) -2.9541 estimate D2E/DX2 ! ! D22 D(4,3,12,19) 176.9363 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.2349 estimate D2E/DX2 ! ! D24 D(3,4,5,10) -179.7643 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.8302 estimate D2E/DX2 ! ! D26 D(11,4,5,10) -0.169 estimate D2E/DX2 ! ! D27 D(4,5,6,7) -0.0089 estimate D2E/DX2 ! ! D28 D(4,5,6,9) 179.8296 estimate D2E/DX2 ! ! D29 D(10,5,6,7) 179.9903 estimate D2E/DX2 ! ! D30 D(10,5,6,9) -0.1712 estimate D2E/DX2 ! ! D31 D(5,6,7,2) -0.2221 estimate D2E/DX2 ! ! D32 D(5,6,7,8) 179.8603 estimate D2E/DX2 ! ! D33 D(9,6,7,2) 179.9388 estimate D2E/DX2 ! ! D34 D(9,6,7,8) 0.0213 estimate D2E/DX2 ! ! D35 D(3,12,13,14) 179.5229 estimate D2E/DX2 ! ! D36 D(3,12,13,18) 0.287 estimate D2E/DX2 ! ! D37 D(19,12,13,14) -0.368 estimate D2E/DX2 ! ! D38 D(19,12,13,18) -179.6039 estimate D2E/DX2 ! ! D39 D(12,13,14,15) 139.4749 estimate D2E/DX2 ! ! D40 D(12,13,14,16) -103.8525 estimate D2E/DX2 ! ! D41 D(12,13,14,17) 17.3725 estimate D2E/DX2 ! ! D42 D(18,13,14,15) -41.2655 estimate D2E/DX2 ! ! D43 D(18,13,14,16) 75.4071 estimate D2E/DX2 ! ! D44 D(18,13,14,17) -163.3679 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= 112 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.506621 3 6 0 1.228768 0.000000 2.214324 4 6 0 1.254080 -0.000206 3.610653 5 6 0 0.062696 0.004677 4.323291 6 6 0 -1.157130 0.004893 3.664693 7 6 0 -1.162774 0.000306 2.275272 8 35 0 -2.906353 -0.003286 1.436792 9 1 0 -2.085911 0.005930 4.217476 10 1 0 0.086771 0.008372 5.406056 11 1 0 2.202599 0.002360 4.120745 12 7 0 2.408656 -0.000211 1.442840 13 6 0 3.720692 0.053572 1.839750 14 6 0 4.726082 0.021496 0.707866 15 1 0 5.549960 0.750425 0.946746 16 1 0 5.175951 -1.014803 0.671813 17 1 0 4.273655 0.267168 -0.284705 18 8 0 4.082327 0.108983 3.010358 19 1 0 2.270924 -0.048743 0.445476 20 1 0 -1.010321 0.012231 -0.397172 21 1 0 0.518837 0.876287 -0.397284 22 1 0 0.495148 -0.892408 -0.399989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506621 0.000000 3 C 2.532410 1.417997 0.000000 4 C 3.822241 2.449422 1.396557 0.000000 5 C 4.323748 2.817371 2.409872 1.388263 0.000000 6 C 3.843040 2.448725 2.792150 2.411821 1.386263 7 C 2.555172 1.393868 2.392318 2.761237 2.386667 8 Br 3.242109 2.907194 4.207587 4.694133 4.140916 9 H 4.705121 3.420496 3.872950 3.394674 2.151211 10 H 5.406758 3.900409 3.389893 2.141531 1.083039 11 H 4.672471 3.418347 2.140746 1.076981 2.149468 12 N 2.807741 2.409501 1.409726 2.456106 3.714909 13 C 4.151036 3.735960 2.520489 3.036966 4.421686 14 C 4.778848 4.793154 3.808030 4.525643 5.900742 15 H 5.679923 5.628379 4.565369 5.110228 6.485928 16 H 5.317107 5.340149 4.357685 5.004723 6.365375 17 H 4.291452 4.641589 3.948147 4.935902 6.247776 18 O 5.073413 4.351838 2.964514 2.893312 4.229906 19 H 2.314718 2.507090 2.053605 3.324857 4.462799 20 H 1.085654 2.155302 3.439997 4.603295 4.840887 21 H 1.093117 2.159149 2.844711 4.168018 4.821990 22 H 1.096155 2.162574 2.858186 4.178187 4.827126 6 7 8 9 10 6 C 0.000000 7 C 1.389441 0.000000 8 Br 2.832559 1.934717 0.000000 9 H 1.080834 2.150435 2.899209 0.000000 10 H 2.140010 3.370940 4.971316 2.476545 0.000000 11 H 3.390541 3.838165 5.771050 4.289602 2.475638 12 N 4.201368 3.667159 5.315014 5.282024 4.593289 13 C 5.208257 4.903138 6.639529 6.274750 5.091754 14 C 6.584474 6.093918 7.667204 7.662954 6.602755 15 H 7.275171 6.883927 8.503967 8.340172 7.091017 16 H 7.078490 6.616718 8.181198 8.145444 7.025645 17 H 6.720116 6.014936 7.388451 7.796278 7.069775 18 O 5.281183 5.297475 7.164521 6.286088 4.659823 19 H 4.702956 3.891124 5.271525 5.763071 5.420437 20 H 4.064524 2.676815 2.637916 4.738344 5.906020 21 H 4.479716 3.276844 3.983643 5.370124 5.883766 22 H 4.478484 3.271493 3.966675 5.365618 5.889680 11 12 13 14 15 11 H 0.000000 12 N 2.685823 0.000000 13 C 2.740469 1.371812 0.000000 14 C 4.244536 2.431280 1.514266 0.000000 15 H 4.673190 3.267622 2.151576 1.125689 0.000000 16 H 4.665895 3.046604 2.150181 1.130309 1.825240 17 H 4.875181 2.556193 2.205606 1.118142 1.838196 18 O 2.185797 2.295693 1.226447 2.392393 2.612257 19 H 3.676260 1.007998 2.014025 2.470138 3.412040 20 H 5.543873 3.882680 5.233356 5.841876 6.737087 21 H 4.900142 2.779518 3.991624 4.433164 5.209075 22 H 4.914574 2.802418 4.039239 4.468039 5.483039 16 17 18 19 20 16 H 0.000000 17 H 1.836440 0.000000 18 O 2.815617 3.304401 0.000000 19 H 3.069801 2.154969 3.143990 0.000000 20 H 6.361406 5.291318 6.128269 3.388266 0.000000 21 H 5.138862 3.805570 4.989913 2.153076 1.756393 22 H 4.803504 3.954115 5.049862 2.140085 1.756365 21 22 21 H 0.000000 22 H 1.768856 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204062 -1.921994 -0.000549 2 6 0 -0.163233 -0.415948 0.007539 3 6 0 1.084234 0.258143 0.019432 4 6 0 1.147376 1.653250 0.027300 5 6 0 -0.024198 2.397970 0.018396 6 6 0 -1.261395 1.772725 0.006610 7 6 0 -1.304721 0.383963 0.003700 8 35 0 -3.070367 -0.406903 -0.008694 9 1 0 -2.174827 2.350504 0.002422 10 1 0 0.029235 3.479687 0.020672 11 1 0 2.109365 2.137423 0.033721 12 7 0 2.242754 -0.545065 0.023273 13 6 0 3.565397 -0.183630 -0.019735 14 6 0 4.539505 -1.342530 0.012886 15 1 0 5.374441 -1.122315 -0.709307 16 1 0 4.981246 -1.396152 1.051918 17 1 0 4.062009 -2.321170 -0.241085 18 8 0 3.958986 0.977006 -0.066478 19 1 0 2.077721 -1.538563 0.065542 20 1 0 -1.224671 -2.291536 -0.021566 21 1 0 0.309703 -2.328659 -0.875520 22 1 0 0.274047 -2.339896 0.892941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7125800 0.3124654 0.2651871 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 930.1690827911 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.07D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 8.11D-07 NBFU= 408 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. Inv3: Mode=1 IEnd= 10591923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1276 560. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 4.67D-15 for 913 882. Error on total polarization charges = 0.01910 SCF Done: E(RB3LYP) = -3053.27385528 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0016 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82484 -62.47910 -56.29889 -56.29510 -56.29495 Alpha occ. eigenvalues -- -19.10878 -14.36722 -10.29469 -10.23968 -10.23798 Alpha occ. eigenvalues -- -10.20762 -10.18923 -10.18627 -10.18566 -10.17975 Alpha occ. eigenvalues -- -10.17922 -8.69752 -6.52835 -6.51626 -6.51587 Alpha occ. eigenvalues -- -2.63876 -2.63525 -2.63502 -2.62537 -2.62533 Alpha occ. eigenvalues -- -1.05890 -0.96152 -0.88280 -0.81393 -0.79398 Alpha occ. eigenvalues -- -0.75658 -0.72714 -0.70336 -0.64862 -0.61256 Alpha occ. eigenvalues -- -0.57458 -0.54764 -0.50156 -0.49511 -0.47495 Alpha occ. eigenvalues -- -0.46745 -0.44142 -0.43888 -0.42820 -0.42424 Alpha occ. eigenvalues -- -0.40888 -0.40593 -0.39685 -0.37716 -0.37490 Alpha occ. eigenvalues -- -0.36275 -0.33970 -0.31063 -0.29882 -0.27625 Alpha occ. eigenvalues -- -0.25619 -0.23986 Alpha virt. eigenvalues -- -0.04013 -0.02737 -0.02319 -0.00461 0.00935 Alpha virt. eigenvalues -- 0.01693 0.01980 0.03285 0.03660 0.04017 Alpha virt. eigenvalues -- 0.04517 0.04969 0.05428 0.06176 0.06545 Alpha virt. eigenvalues -- 0.07101 0.07543 0.08117 0.08201 0.09435 Alpha virt. eigenvalues -- 0.09510 0.09838 0.10689 0.11720 0.12221 Alpha virt. eigenvalues -- 0.12258 0.12899 0.13510 0.13658 0.15240 Alpha virt. eigenvalues -- 0.15382 0.16005 0.16421 0.17088 0.17368 Alpha virt. eigenvalues -- 0.17478 0.17691 0.18340 0.19325 0.19926 Alpha virt. eigenvalues -- 0.20464 0.20993 0.21365 0.21440 0.21665 Alpha virt. eigenvalues -- 0.22396 0.23057 0.23765 0.23957 0.24450 Alpha virt. eigenvalues -- 0.25159 0.25637 0.26650 0.26840 0.26888 Alpha virt. eigenvalues -- 0.27465 0.28317 0.28454 0.28653 0.29447 Alpha virt. eigenvalues -- 0.31143 0.31229 0.32748 0.33272 0.33442 Alpha virt. eigenvalues -- 0.34406 0.35120 0.35854 0.36737 0.37630 Alpha virt. eigenvalues -- 0.40030 0.40444 0.42067 0.42924 0.44423 Alpha virt. eigenvalues -- 0.45533 0.46043 0.46251 0.47304 0.48320 Alpha virt. eigenvalues -- 0.49545 0.50466 0.50866 0.51599 0.52218 Alpha virt. eigenvalues -- 0.52332 0.53303 0.54529 0.55376 0.56096 Alpha virt. eigenvalues -- 0.57278 0.57977 0.59127 0.59859 0.60061 Alpha virt. eigenvalues -- 0.61460 0.61747 0.61925 0.62104 0.62912 Alpha virt. eigenvalues -- 0.63762 0.64938 0.65392 0.65850 0.67822 Alpha virt. eigenvalues -- 0.68351 0.68734 0.69707 0.70428 0.70641 Alpha virt. eigenvalues -- 0.71677 0.73763 0.74288 0.74998 0.76100 Alpha virt. eigenvalues -- 0.77757 0.78287 0.78439 0.79316 0.79769 Alpha virt. eigenvalues -- 0.81829 0.82004 0.82785 0.83634 0.85840 Alpha virt. eigenvalues -- 0.86245 0.87757 0.88611 0.90337 0.91090 Alpha virt. eigenvalues -- 0.93077 0.94457 0.95180 0.95810 0.97215 Alpha virt. eigenvalues -- 1.00886 1.01856 1.03904 1.06546 1.07502 Alpha virt. eigenvalues -- 1.08333 1.09789 1.10829 1.11870 1.13644 Alpha virt. eigenvalues -- 1.14582 1.16196 1.16689 1.18137 1.19208 Alpha virt. eigenvalues -- 1.19924 1.22068 1.22706 1.24819 1.25835 Alpha virt. eigenvalues -- 1.27905 1.28413 1.29624 1.30593 1.30922 Alpha virt. eigenvalues -- 1.31910 1.33021 1.34053 1.37447 1.38126 Alpha virt. eigenvalues -- 1.38815 1.42373 1.43274 1.44453 1.45789 Alpha virt. eigenvalues -- 1.47477 1.51251 1.52300 1.54168 1.56387 Alpha virt. eigenvalues -- 1.58477 1.59876 1.62252 1.62546 1.68892 Alpha virt. eigenvalues -- 1.69313 1.72326 1.74064 1.74611 1.75180 Alpha virt. eigenvalues -- 1.77274 1.79217 1.80663 1.82732 1.83071 Alpha virt. eigenvalues -- 1.85123 1.87401 1.88490 1.91458 1.92257 Alpha virt. eigenvalues -- 1.93855 1.96016 1.98758 2.00403 2.01122 Alpha virt. eigenvalues -- 2.02646 2.07342 2.09350 2.13112 2.17069 Alpha virt. eigenvalues -- 2.18643 2.19528 2.20395 2.21664 2.24587 Alpha virt. eigenvalues -- 2.28071 2.29401 2.30445 2.30611 2.32622 Alpha virt. eigenvalues -- 2.33381 2.33908 2.34817 2.40566 2.42872 Alpha virt. eigenvalues -- 2.44019 2.52165 2.56558 2.62742 2.62821 Alpha virt. eigenvalues -- 2.64203 2.64632 2.67148 2.68132 2.68947 Alpha virt. eigenvalues -- 2.73045 2.76893 2.78260 2.80718 2.81526 Alpha virt. eigenvalues -- 2.81879 2.82223 2.85023 2.87138 2.88987 Alpha virt. eigenvalues -- 2.91185 2.94726 2.98471 3.00623 3.06046 Alpha virt. eigenvalues -- 3.10225 3.10876 3.13578 3.14109 3.14425 Alpha virt. eigenvalues -- 3.18269 3.20429 3.22523 3.23351 3.24387 Alpha virt. eigenvalues -- 3.27341 3.27516 3.28600 3.31424 3.32899 Alpha virt. eigenvalues -- 3.34727 3.36116 3.39194 3.39733 3.41944 Alpha virt. eigenvalues -- 3.45182 3.46512 3.47080 3.47575 3.48482 Alpha virt. eigenvalues -- 3.49609 3.51255 3.52804 3.53207 3.57868 Alpha virt. eigenvalues -- 3.58574 3.58786 3.61370 3.62332 3.63112 Alpha virt. eigenvalues -- 3.64528 3.66688 3.69208 3.71441 3.72767 Alpha virt. eigenvalues -- 3.74483 3.77822 3.79603 3.81686 3.83656 Alpha virt. eigenvalues -- 3.89477 3.90202 3.92921 3.94305 3.95631 Alpha virt. eigenvalues -- 3.99274 4.05739 4.06442 4.11758 4.17365 Alpha virt. eigenvalues -- 4.20827 4.21609 4.24809 4.33393 4.34471 Alpha virt. eigenvalues -- 4.36717 4.53616 4.61853 4.74775 4.83975 Alpha virt. eigenvalues -- 4.97206 5.05173 5.07430 5.08684 5.12763 Alpha virt. eigenvalues -- 5.27650 5.33784 5.42351 5.56656 5.73662 Alpha virt. eigenvalues -- 6.10166 6.19311 6.24332 6.26643 6.41960 Alpha virt. eigenvalues -- 6.43802 6.82051 6.91071 6.97813 7.05673 Alpha virt. eigenvalues -- 7.23915 7.29015 7.56151 7.69484 7.89025 Alpha virt. eigenvalues -- 23.62413 23.90817 23.92473 24.00599 24.05263 Alpha virt. eigenvalues -- 24.09078 24.11222 24.17190 24.23270 35.70743 Alpha virt. eigenvalues -- 48.11704 50.03875 289.76987 289.90426 290.11225 Alpha virt. eigenvalues -- 1020.95735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.183514 -0.239962 -0.243983 -0.190594 0.184298 -0.154438 2 C -0.239962 7.842683 0.839241 -0.842658 0.357945 -1.443483 3 C -0.243983 0.839241 6.934247 0.054829 -0.993134 -0.141155 4 C -0.190594 -0.842658 0.054829 6.765619 -0.657044 0.064180 5 C 0.184298 0.357945 -0.993134 -0.657044 6.839105 0.367385 6 C -0.154438 -1.443483 -0.141155 0.064180 0.367385 6.699453 7 C -0.035113 -0.502508 -0.179239 0.311447 -0.256756 0.467443 8 Br 0.043626 0.089248 -0.001173 -0.021379 0.031608 0.072998 9 H -0.006092 -0.039294 0.008692 0.029828 -0.040346 0.487648 10 H 0.000961 0.018091 0.008361 -0.074529 0.435121 -0.052372 11 H -0.000444 0.002950 -0.084019 0.435127 -0.019501 0.013148 12 N 0.045390 -0.168357 -0.044321 0.031413 0.037689 0.012994 13 C 0.005871 -0.093041 -0.046835 -0.026301 -0.044904 0.031343 14 C -0.020210 -0.017450 -0.102736 0.026671 0.002420 0.003738 15 H -0.000231 0.000300 -0.004772 0.001684 0.000608 0.000041 16 H -0.001073 0.001509 -0.011672 0.003439 0.000306 0.000085 17 H 0.003125 -0.003309 0.021900 -0.003742 -0.000587 -0.000027 18 O -0.004607 0.000919 -0.331963 0.124087 0.077567 0.006642 19 H -0.015811 0.005812 -0.056105 0.016208 -0.004053 0.003446 20 H 0.427971 -0.011890 0.008043 -0.006607 0.000007 -0.006001 21 H 0.403765 -0.020915 -0.010537 -0.000654 0.003455 -0.004619 22 H 0.370311 -0.043698 0.000847 0.008844 -0.003899 0.002850 7 8 9 10 11 12 1 C -0.035113 0.043626 -0.006092 0.000961 -0.000444 0.045390 2 C -0.502508 0.089248 -0.039294 0.018091 0.002950 -0.168357 3 C -0.179239 -0.001173 0.008692 0.008361 -0.084019 -0.044321 4 C 0.311447 -0.021379 0.029828 -0.074529 0.435127 0.031413 5 C -0.256756 0.031608 -0.040346 0.435121 -0.019501 0.037689 6 C 0.467443 0.072998 0.487648 -0.052372 0.013148 0.012994 7 C 6.082428 -0.110313 -0.094206 0.006279 0.010788 0.007352 8 Br -0.110313 35.015485 -0.010351 -0.000542 -0.000104 0.000239 9 H -0.094206 -0.010351 0.536845 -0.005423 -0.000293 0.000315 10 H 0.006279 -0.000542 -0.005423 0.555343 -0.004702 -0.000248 11 H 0.010788 -0.000104 -0.000293 -0.004702 0.513292 -0.007227 12 N 0.007352 0.000239 0.000315 -0.000248 -0.007227 6.668528 13 C 0.016617 -0.001264 0.000105 0.001592 -0.001285 0.429382 14 C 0.015594 -0.000048 0.000002 0.000187 -0.001145 -0.076153 15 H -0.000271 0.000002 -0.000000 0.000000 0.000033 0.003511 16 H -0.000139 0.000004 -0.000000 0.000000 -0.000025 -0.000021 17 H 0.000276 -0.000041 -0.000000 -0.000000 0.000029 -0.003758 18 O 0.009653 0.000136 0.000011 -0.000078 -0.009219 0.012291 19 H 0.002556 0.000106 0.000005 0.000022 -0.000193 0.377061 20 H -0.042534 0.002617 -0.000010 -0.000001 0.000021 0.000945 21 H -0.011279 0.001199 0.000017 -0.000001 -0.000018 0.004393 22 H 0.021065 0.000658 0.000016 -0.000002 -0.000010 -0.003277 13 14 15 16 17 18 1 C 0.005871 -0.020210 -0.000231 -0.001073 0.003125 -0.004607 2 C -0.093041 -0.017450 0.000300 0.001509 -0.003309 0.000919 3 C -0.046835 -0.102736 -0.004772 -0.011672 0.021900 -0.331963 4 C -0.026301 0.026671 0.001684 0.003439 -0.003742 0.124087 5 C -0.044904 0.002420 0.000608 0.000306 -0.000587 0.077567 6 C 0.031343 0.003738 0.000041 0.000085 -0.000027 0.006642 7 C 0.016617 0.015594 -0.000271 -0.000139 0.000276 0.009653 8 Br -0.001264 -0.000048 0.000002 0.000004 -0.000041 0.000136 9 H 0.000105 0.000002 -0.000000 -0.000000 -0.000000 0.000011 10 H 0.001592 0.000187 0.000000 0.000000 -0.000000 -0.000078 11 H -0.001285 -0.001145 0.000033 -0.000025 0.000029 -0.009219 12 N 0.429382 -0.076153 0.003511 -0.000021 -0.003758 0.012291 13 C 4.969605 -0.175607 -0.052839 -0.002015 -0.069022 0.393457 14 C -0.175607 5.750639 0.423983 0.372202 0.411131 0.008277 15 H -0.052839 0.423983 0.519495 -0.024629 -0.024291 0.000273 16 H -0.002015 0.372202 -0.024629 0.518683 -0.021933 -0.000751 17 H -0.069022 0.411131 -0.024291 -0.021933 0.533719 0.005510 18 O 0.393457 0.008277 0.000273 -0.000751 0.005510 8.266818 19 H -0.035447 0.030629 -0.000603 -0.000438 0.005915 0.006742 20 H -0.000047 0.000827 0.000000 0.000000 -0.000016 0.000014 21 H 0.002005 -0.004248 -0.000017 0.000026 0.000042 -0.000027 22 H 0.001659 0.002085 0.000007 -0.000044 -0.000017 -0.000069 19 20 21 22 1 C -0.015811 0.427971 0.403765 0.370311 2 C 0.005812 -0.011890 -0.020915 -0.043698 3 C -0.056105 0.008043 -0.010537 0.000847 4 C 0.016208 -0.006607 -0.000654 0.008844 5 C -0.004053 0.000007 0.003455 -0.003899 6 C 0.003446 -0.006001 -0.004619 0.002850 7 C 0.002556 -0.042534 -0.011279 0.021065 8 Br 0.000106 0.002617 0.001199 0.000658 9 H 0.000005 -0.000010 0.000017 0.000016 10 H 0.000022 -0.000001 -0.000001 -0.000002 11 H -0.000193 0.000021 -0.000018 -0.000010 12 N 0.377061 0.000945 0.004393 -0.003277 13 C -0.035447 -0.000047 0.002005 0.001659 14 C 0.030629 0.000827 -0.004248 0.002085 15 H -0.000603 0.000000 -0.000017 0.000007 16 H -0.000438 0.000000 0.000026 -0.000044 17 H 0.005915 -0.000016 0.000042 -0.000017 18 O 0.006742 0.000014 -0.000027 -0.000069 19 H 0.413518 -0.000142 -0.001822 0.002711 20 H -0.000142 0.509277 -0.018568 -0.019164 21 H -0.001822 -0.018568 0.538261 -0.040497 22 H 0.002711 -0.019164 -0.040497 0.540505 Mulliken charges: 1 1 C -0.756273 2 C 0.267868 3 C 0.375483 4 C -0.049869 5 C -0.317291 6 C -0.431299 7 C 0.280861 8 Br -0.112709 9 H 0.132532 10 H 0.111940 11 H 0.152798 12 N -0.328140 13 C 0.696971 14 C -0.650788 15 H 0.157716 16 H 0.166488 17 H 0.145096 18 O -0.565684 19 H 0.249884 20 H 0.155258 21 H 0.160040 22 H 0.159119 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.281856 2 C 0.267868 3 C 0.375483 4 C 0.102930 5 C -0.205351 6 C -0.298767 7 C 0.280861 8 Br -0.112709 12 N -0.078256 13 C 0.696971 14 C -0.181488 18 O -0.565684 Electronic spatial extent (au): = 3705.0502 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4000 Y= -4.3146 Z= 0.2513 Tot= 4.3404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.7178 YY= -75.1626 ZZ= -86.5888 XY= -17.0310 XZ= 0.9179 YZ= 0.0730 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.5613 YY= 9.9938 ZZ= -1.4324 XY= -17.0310 XZ= 0.9179 YZ= 0.0730 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -104.8826 YYY= -10.8312 ZZZ= 0.1635 XYY= -28.8185 XXY= -66.8797 XXZ= 2.9725 XZZ= -21.4504 YZZ= -10.9213 YYZ= 0.1785 XYZ= 0.2402 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3539.4453 YYYY= -827.3579 ZZZZ= -112.9739 XXXY= -210.8966 XXXZ= 9.8063 YYYX= 11.0304 YYYZ= 1.4564 ZZZX= 3.6219 ZZZY= -1.4126 XXYY= -718.9016 XXZZ= -586.0626 YYZZ= -180.0481 XXYZ= 0.7469 YYXZ= 1.2518 ZZXY= 9.1850 N-N= 9.301690827911D+02 E-N=-9.128567331296D+03 KE= 3.048297118087D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000052837 -0.001292999 -0.000073729 2 6 -0.000009223 -0.000150248 -0.000005943 3 6 0.000015788 -0.000248337 -0.000013629 4 6 -0.000017832 0.000389460 -0.000031122 5 6 0.000019454 0.000007767 -0.000016177 6 6 -0.000003121 -0.000224526 0.000001204 7 6 0.000030853 0.000077739 0.000010433 8 35 -0.000028689 -0.000002963 0.000004485 9 1 0.000021202 0.000073424 -0.000000080 10 1 -0.000001598 -0.000074681 0.000002114 11 1 0.000021275 -0.000114477 0.000021694 12 7 0.000428610 -0.000065197 -0.000459453 13 6 0.000931668 0.000615775 0.001440501 14 6 0.013800550 -0.002331089 -0.008074618 15 1 -0.015476665 -0.014197569 -0.005790692 16 1 -0.008015387 0.020417453 -0.001042166 17 1 0.008901464 -0.004517902 0.014529318 18 8 -0.000969685 -0.000089495 -0.001214332 19 1 0.000476491 0.000370045 0.000592152 20 1 0.000110141 0.000071378 0.000040278 21 1 0.000232424 0.000551175 -0.000294134 22 1 -0.000414882 0.000735267 0.000373897 ------------------------------------------------------------------- Cartesian Forces: Max 0.020417453 RMS 0.004828654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021876017 RMS 0.003551832 Search for a local minimum. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00577 0.00678 0.01195 0.01463 0.01563 Eigenvalues --- 0.01813 0.01881 0.01983 0.02065 0.02186 Eigenvalues --- 0.02193 0.02197 0.02244 0.02247 0.02259 Eigenvalues --- 0.07028 0.07102 0.07115 0.07693 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16655 Eigenvalues --- 0.22000 0.22081 0.23491 0.24904 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.30541 Eigenvalues --- 0.30926 0.30994 0.31693 0.31753 0.34111 Eigenvalues --- 0.34455 0.35320 0.35630 0.35894 0.36362 Eigenvalues --- 0.40824 0.42671 0.44046 0.45339 0.46309 Eigenvalues --- 0.46837 0.47122 0.47713 0.50630 0.92583 RFO step: Lambda=-4.18056772D-03 EMin= 5.77240577D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01605045 RMS(Int)= 0.00016038 Iteration 2 RMS(Cart)= 0.00024599 RMS(Int)= 0.00001550 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84710 -0.00004 0.00000 -0.00014 -0.00014 2.84696 R2 2.05159 -0.00012 0.00000 -0.00033 -0.00033 2.05126 R3 2.06569 0.00066 0.00000 0.00189 0.00189 2.06758 R4 2.07143 -0.00092 0.00000 -0.00267 -0.00267 2.06876 R5 2.67963 0.00014 0.00000 0.00034 0.00034 2.67996 R6 2.63403 0.00002 0.00000 0.00006 0.00006 2.63409 R7 2.63911 0.00001 0.00000 0.00002 0.00002 2.63913 R8 2.66400 0.00007 0.00000 0.00016 0.00016 2.66416 R9 2.62344 -0.00006 0.00000 -0.00013 -0.00013 2.62331 R10 2.03520 0.00003 0.00000 0.00008 0.00008 2.03528 R11 2.61966 -0.00007 0.00000 -0.00015 -0.00015 2.61951 R12 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 R13 2.62566 -0.00003 0.00000 -0.00007 -0.00007 2.62559 R14 2.04248 -0.00002 0.00000 -0.00005 -0.00005 2.04243 R15 3.65608 0.00002 0.00000 0.00014 0.00014 3.65623 R16 2.59235 -0.00084 0.00000 -0.00164 -0.00164 2.59071 R17 1.90484 -0.00067 0.00000 -0.00143 -0.00143 1.90341 R18 2.86155 -0.00023 0.00000 -0.00074 -0.00074 2.86081 R19 2.31765 -0.00145 0.00000 -0.00156 -0.00156 2.31609 R20 2.12724 -0.02175 0.00000 -0.06924 -0.06924 2.05801 R21 2.13597 -0.02188 0.00000 -0.07066 -0.07066 2.06531 R22 2.11298 -0.01749 0.00000 -0.05438 -0.05438 2.05861 A1 1.94533 -0.00002 0.00000 -0.00021 -0.00021 1.94512 A2 1.94276 0.00009 0.00000 0.00051 0.00051 1.94327 A3 1.94432 -0.00005 0.00000 -0.00017 -0.00017 1.94415 A4 1.87519 -0.00008 0.00000 -0.00076 -0.00076 1.87443 A5 1.87135 0.00004 0.00000 0.00028 0.00028 1.87163 A6 1.88138 0.00002 0.00000 0.00034 0.00034 1.88172 A7 2.09334 0.00023 0.00000 0.00087 0.00087 2.09421 A8 2.15490 -0.00019 0.00000 -0.00076 -0.00076 2.15414 A9 2.03494 -0.00004 0.00000 -0.00011 -0.00011 2.03483 A10 2.11147 -0.00008 0.00000 -0.00028 -0.00028 2.11119 A11 2.03996 0.00046 0.00000 0.00180 0.00180 2.04176 A12 2.13176 -0.00038 0.00000 -0.00152 -0.00153 2.13023 A13 2.09173 0.00008 0.00000 0.00033 0.00032 2.09206 A14 2.08233 -0.00003 0.00000 -0.00009 -0.00009 2.08224 A15 2.10910 -0.00005 0.00000 -0.00021 -0.00021 2.10889 A16 2.10746 -0.00000 0.00000 -0.00007 -0.00007 2.10739 A17 2.08764 0.00000 0.00000 0.00006 0.00005 2.08769 A18 2.08809 -0.00000 0.00000 0.00002 0.00002 2.08810 A19 2.06992 -0.00000 0.00000 -0.00005 -0.00005 2.06987 A20 2.10967 -0.00001 0.00000 -0.00003 -0.00003 2.10964 A21 2.10359 0.00001 0.00000 0.00008 0.00008 2.10368 A22 2.15084 0.00005 0.00000 0.00020 0.00020 2.15104 A23 2.10924 0.00000 0.00000 0.00000 0.00000 2.10924 A24 2.02311 -0.00005 0.00000 -0.00021 -0.00021 2.02290 A25 2.26809 -0.00022 0.00000 -0.00097 -0.00097 2.26712 A26 2.01211 0.00049 0.00000 0.00279 0.00279 2.01491 A27 2.00298 -0.00027 0.00000 -0.00183 -0.00183 2.00115 A28 2.00194 -0.00065 0.00000 -0.00261 -0.00263 1.99931 A29 2.16512 -0.00033 0.00000 -0.00135 -0.00138 2.16374 A30 2.11605 0.00098 0.00000 0.00381 0.00379 2.11984 A31 1.88977 0.00107 0.00000 0.00700 0.00694 1.89671 A32 1.88338 0.00201 0.00000 0.01203 0.01196 1.89534 A33 1.97168 0.00237 0.00000 0.01413 0.01406 1.98574 A34 1.88510 -0.00126 0.00000 -0.00705 -0.00711 1.87800 A35 1.92010 -0.00177 0.00000 -0.01048 -0.01054 1.90956 A36 1.91152 -0.00246 0.00000 -0.01588 -0.01595 1.89557 D1 -3.12949 0.00002 0.00000 0.00031 0.00031 -3.12918 D2 0.01184 0.00002 0.00000 0.00012 0.00012 0.01196 D3 -1.03622 -0.00004 0.00000 -0.00045 -0.00045 -1.03667 D4 2.10511 -0.00004 0.00000 -0.00064 -0.00064 2.10447 D5 1.06424 0.00001 0.00000 0.00021 0.00021 1.06445 D6 -2.07762 0.00001 0.00000 0.00002 0.00002 -2.07759 D7 -3.14142 -0.00003 0.00000 -0.00128 -0.00128 3.14048 D8 -0.00017 -0.00008 0.00000 -0.00353 -0.00353 -0.00370 D9 0.00042 -0.00003 0.00000 -0.00111 -0.00111 -0.00069 D10 -3.14151 -0.00008 0.00000 -0.00336 -0.00336 3.13831 D11 -3.13765 -0.00004 0.00000 -0.00129 -0.00129 -3.13894 D12 0.00244 0.00000 0.00000 0.00017 0.00017 0.00261 D13 0.00369 -0.00004 0.00000 -0.00147 -0.00147 0.00222 D14 -3.13941 -0.00000 0.00000 -0.00001 -0.00001 -3.13942 D15 -0.00423 0.00008 0.00000 0.00288 0.00288 -0.00135 D16 -3.13887 -0.00006 0.00000 -0.00240 -0.00240 -3.14127 D17 3.13772 0.00013 0.00000 0.00524 0.00524 -3.14022 D18 0.00308 -0.00001 0.00000 -0.00004 -0.00004 0.00305 D19 3.09038 0.00008 0.00000 0.00361 0.00361 3.09399 D20 -0.05313 0.00003 0.00000 0.00138 0.00138 -0.05175 D21 -0.05156 0.00003 0.00000 0.00134 0.00134 -0.05022 D22 3.08812 -0.00002 0.00000 -0.00089 -0.00089 3.08723 D23 0.00410 -0.00006 0.00000 -0.00212 -0.00212 0.00198 D24 -3.13748 -0.00009 0.00000 -0.00337 -0.00337 -3.14085 D25 3.13863 0.00008 0.00000 0.00325 0.00325 -3.14131 D26 -0.00295 0.00005 0.00000 0.00199 0.00199 -0.00096 D27 -0.00016 -0.00001 0.00000 -0.00037 -0.00037 -0.00053 D28 3.13862 0.00004 0.00000 0.00147 0.00147 3.14009 D29 3.14142 0.00002 0.00000 0.00088 0.00088 -3.14088 D30 -0.00299 0.00007 0.00000 0.00272 0.00272 -0.00027 D31 -0.00388 0.00006 0.00000 0.00223 0.00223 -0.00165 D32 3.13916 0.00002 0.00000 0.00083 0.00083 3.13999 D33 3.14052 0.00001 0.00000 0.00039 0.00039 3.14092 D34 0.00037 -0.00003 0.00000 -0.00100 -0.00100 -0.00063 D35 3.13327 -0.00043 0.00000 -0.01977 -0.01976 3.11351 D36 0.00501 -0.00023 0.00000 -0.00722 -0.00723 -0.00222 D37 -0.00642 -0.00038 0.00000 -0.01756 -0.01755 -0.02397 D38 -3.13468 -0.00018 0.00000 -0.00501 -0.00502 -3.13970 D39 2.43430 0.00002 0.00000 0.00004 0.00005 2.43435 D40 -1.81257 0.00016 0.00000 0.00182 0.00183 -1.81074 D41 0.30321 -0.00005 0.00000 -0.00087 -0.00086 0.30235 D42 -0.72022 -0.00019 0.00000 -0.01216 -0.01217 -0.73239 D43 1.31610 -0.00004 0.00000 -0.01038 -0.01039 1.30571 D44 -2.85131 -0.00025 0.00000 -0.01307 -0.01308 -2.86439 Item Value Threshold Converged? Maximum Force 0.021876 0.000450 NO RMS Force 0.003552 0.000300 NO Maximum Displacement 0.070077 0.001800 NO RMS Displacement 0.016022 0.001200 NO Predicted change in Energy=-2.121546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002046 0.006507 -0.001042 2 6 0 0.000312 0.003277 1.505501 3 6 0 1.229710 0.007958 2.212453 4 6 0 1.255593 0.006416 3.608779 5 6 0 0.064787 0.001844 4.322250 6 6 0 -1.155386 -0.003588 3.664485 7 6 0 -1.161856 -0.003717 2.275095 8 35 0 -2.906144 -0.014267 1.437975 9 1 0 -2.083755 -0.008552 4.217884 10 1 0 0.089583 0.001364 5.405007 11 1 0 2.204396 0.010377 4.118419 12 7 0 2.410529 0.010925 1.442243 13 6 0 3.720834 0.065592 1.841749 14 6 0 4.726038 0.009942 0.711136 15 1 0 5.529707 0.713342 0.924149 16 1 0 5.162536 -0.991596 0.681868 17 1 0 4.300079 0.232196 -0.266557 18 8 0 4.077883 0.126256 3.012641 19 1 0 2.276926 -0.037598 0.445083 20 1 0 -1.012955 0.014799 -0.396340 21 1 0 0.511709 0.887116 -0.398129 22 1 0 0.496175 -0.881549 -0.403027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506548 0.000000 3 C 2.533137 1.418175 0.000000 4 C 3.822625 2.449391 1.396566 0.000000 5 C 4.323811 2.817488 2.410047 1.388194 0.000000 6 C 3.842705 2.448856 2.792348 2.411643 1.386184 7 C 2.554616 1.393900 2.392414 2.760955 2.386531 8 Br 3.241140 2.907293 4.207802 4.693919 4.140741 9 H 4.704581 3.420599 3.873122 3.394478 2.151100 10 H 5.406828 3.900528 3.390034 2.141504 1.083041 11 H 4.673153 3.418388 2.140730 1.077021 2.149314 12 N 2.811336 2.411059 1.409811 2.455153 3.714436 13 C 4.154420 3.736205 2.519215 3.033696 4.418556 14 C 4.781421 4.792029 3.805032 4.521099 5.896395 15 H 5.652953 5.605030 4.543927 5.096571 6.474463 16 H 5.304289 5.321343 4.336925 4.982674 6.342425 17 H 4.316215 4.656242 3.952586 4.933366 6.248833 18 O 5.073701 4.348928 2.960808 2.887051 4.223209 19 H 2.322646 2.511797 2.054832 3.324760 4.464028 20 H 1.085481 2.154958 3.440261 4.602974 4.840124 21 H 1.094118 2.160209 2.846679 4.169449 4.823425 22 H 1.094742 2.161314 2.858327 4.178491 4.826461 6 7 8 9 10 6 C 0.000000 7 C 1.389405 0.000000 8 Br 2.832422 1.934793 0.000000 9 H 1.080808 2.150431 2.899009 0.000000 10 H 2.139951 3.370827 4.971113 2.476440 0.000000 11 H 3.390337 3.837928 5.770876 4.289347 2.475445 12 N 4.201704 3.668214 5.316735 5.282344 4.592427 13 C 5.206215 4.902372 6.639748 6.272542 5.087919 14 C 6.581306 6.092080 7.666752 7.659694 6.597667 15 H 7.260433 6.864127 8.482748 8.326742 7.083781 16 H 7.056082 6.596378 8.162748 8.122716 7.002061 17 H 6.728356 6.028962 7.409171 7.805223 7.067404 18 O 5.275307 5.292988 7.160723 6.279854 4.652478 19 H 4.706003 3.895550 5.277366 5.766317 5.420963 20 H 4.063364 2.675646 2.636232 4.736900 5.905201 21 H 4.480780 3.277274 3.983151 5.370869 5.885502 22 H 4.476954 3.269861 3.964497 5.363859 5.888812 11 12 13 14 15 11 H 0.000000 12 N 2.684103 0.000000 13 C 2.736030 1.370946 0.000000 14 C 4.238897 2.428188 1.513875 0.000000 15 H 4.664248 3.238993 2.129223 1.089050 0.000000 16 H 4.643751 3.026013 2.131073 1.092916 1.760775 17 H 4.865090 2.557216 2.192768 1.089367 1.777995 18 O 2.178561 2.293364 1.225623 2.393858 2.610414 19 H 3.674365 1.007240 2.011516 2.463980 3.372536 20 H 5.543863 3.885956 5.236448 5.844876 6.711042 21 H 4.902352 2.785713 3.998804 4.445275 5.192197 22 H 4.914979 2.804689 4.041599 4.464063 5.444402 16 17 18 19 20 16 H 0.000000 17 H 1.772289 0.000000 18 O 2.803313 3.288423 0.000000 19 H 3.048430 2.161566 3.140486 0.000000 20 H 6.349178 5.319064 6.127823 3.396183 0.000000 21 H 5.130900 3.846814 4.992980 2.163814 1.756571 22 H 4.792080 3.965947 5.050850 2.145371 1.755267 21 22 21 H 0.000000 22 H 1.768740 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206542 -1.923263 -0.010390 2 6 0 -0.163143 -0.417394 0.002313 3 6 0 1.085062 0.255727 0.012983 4 6 0 1.148987 1.650790 0.023517 5 6 0 -0.021919 2.396484 0.021992 6 6 0 -1.259569 1.772274 0.012464 7 6 0 -1.303914 0.383604 0.003818 8 35 0 -3.070399 -0.405604 -0.006372 9 1 0 -2.172514 2.350787 0.012657 10 1 0 0.032380 3.478136 0.029487 11 1 0 2.111328 2.134336 0.031178 12 7 0 2.244425 -0.546420 0.015668 13 6 0 3.565575 -0.182534 -0.024855 14 6 0 4.539038 -1.340499 0.032622 15 1 0 5.354545 -1.145282 -0.662265 16 1 0 4.965497 -1.387719 1.037793 17 1 0 4.088612 -2.304833 -0.199535 18 8 0 3.954945 0.978512 -0.074999 19 1 0 2.083253 -1.539833 0.056745 20 1 0 -1.227736 -2.290742 -0.030138 21 1 0 0.304143 -2.328918 -0.888877 22 1 0 0.272481 -2.344055 0.879515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7147327 0.3125907 0.2653041 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 930.6877484784 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.08D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 8.10D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385176/Gau-300103.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000088 0.000002 0.000086 Ang= 0.01 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. Inv3: Mode=1 IEnd= 10659675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1283 562. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-14 for 913 880. Error on total polarization charges = 0.01895 SCF Done: E(RB3LYP) = -3053.27599406 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000077134 -0.000172538 -0.000009557 2 6 0.000101265 0.000028206 0.000030374 3 6 -0.000086436 -0.000092709 -0.000087207 4 6 -0.000044562 0.000023910 0.000110728 5 6 -0.000008067 -0.000017425 -0.000006419 6 6 -0.000042043 -0.000035750 0.000005610 7 6 0.000028726 -0.000028300 0.000026656 8 35 -0.000042689 0.000009184 0.000015319 9 1 -0.000002538 0.000020920 0.000000949 10 1 0.000002254 -0.000009319 0.000003370 11 1 -0.000094986 0.000034835 -0.000012440 12 7 -0.000393989 0.000360535 -0.000147456 13 6 0.000208542 -0.001255438 0.000319622 14 6 0.000646718 -0.000107693 0.000429649 15 1 0.000032962 0.000413194 -0.000033340 16 1 -0.000322353 -0.000025762 -0.000028060 17 1 -0.000308029 -0.000035834 -0.000034043 18 8 0.000189573 0.000518458 -0.000529517 19 1 -0.000000572 0.000226256 -0.000086207 20 1 0.000000127 0.000044436 0.000006405 21 1 0.000044937 0.000027221 0.000000115 22 1 0.000014025 0.000073614 0.000025449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255438 RMS 0.000239278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000490998 RMS 0.000163831 Search for a local minimum. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.14D-03 DEPred=-2.12D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 5.0454D-01 3.6689D-01 Trust test= 1.01D+00 RLast= 1.22D-01 DXMaxT set to 3.67D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00577 0.00678 0.01201 0.01463 0.01563 Eigenvalues --- 0.01812 0.01881 0.01983 0.02060 0.02186 Eigenvalues --- 0.02193 0.02197 0.02244 0.02247 0.02259 Eigenvalues --- 0.06888 0.07099 0.07117 0.07576 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16105 0.16655 Eigenvalues --- 0.21989 0.22081 0.23490 0.24902 0.24952 Eigenvalues --- 0.24995 0.25000 0.25000 0.25009 0.30471 Eigenvalues --- 0.30906 0.31315 0.31692 0.32062 0.34109 Eigenvalues --- 0.34454 0.35320 0.35630 0.35894 0.36363 Eigenvalues --- 0.40829 0.42671 0.44047 0.45341 0.46312 Eigenvalues --- 0.46837 0.47122 0.47713 0.50660 0.92560 RFO step: Lambda=-4.23701886D-05 EMin= 5.77043390D-03 Quartic linear search produced a step of -0.00781. Iteration 1 RMS(Cart)= 0.00778089 RMS(Int)= 0.00006528 Iteration 2 RMS(Cart)= 0.00008163 RMS(Int)= 0.00002159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84696 -0.00002 0.00000 -0.00008 -0.00007 2.84689 R2 2.05126 -0.00000 0.00000 -0.00001 -0.00001 2.05125 R3 2.06758 0.00004 -0.00001 0.00016 0.00015 2.06773 R4 2.06876 -0.00006 0.00002 -0.00023 -0.00021 2.06855 R5 2.67996 -0.00021 -0.00000 -0.00050 -0.00050 2.67946 R6 2.63409 0.00005 -0.00000 0.00011 0.00011 2.63420 R7 2.63913 0.00011 -0.00000 0.00023 0.00023 2.63936 R8 2.66416 0.00010 -0.00000 0.00024 0.00024 2.66440 R9 2.62331 0.00003 0.00000 0.00006 0.00006 2.62337 R10 2.03528 -0.00009 -0.00000 -0.00024 -0.00024 2.03503 R11 2.61951 0.00001 0.00000 0.00002 0.00002 2.61953 R12 2.04665 0.00000 -0.00000 0.00001 0.00001 2.04666 R13 2.62559 -0.00001 0.00000 -0.00002 -0.00002 2.62558 R14 2.04243 0.00000 0.00000 0.00001 0.00001 2.04244 R15 3.65623 0.00003 -0.00000 0.00019 0.00019 3.65642 R16 2.59071 0.00044 0.00001 0.00084 0.00085 2.59156 R17 1.90341 0.00007 0.00001 0.00013 0.00014 1.90355 R18 2.86081 -0.00023 0.00001 -0.00074 -0.00073 2.86008 R19 2.31609 -0.00043 0.00001 -0.00048 -0.00047 2.31562 R20 2.05801 0.00029 0.00054 -0.00040 0.00014 2.05815 R21 2.06531 -0.00011 0.00055 -0.00168 -0.00113 2.06418 R22 2.05861 0.00014 0.00042 -0.00058 -0.00015 2.05845 A1 1.94512 0.00001 0.00000 0.00016 0.00016 1.94528 A2 1.94327 -0.00004 -0.00000 -0.00039 -0.00039 1.94287 A3 1.94415 0.00001 0.00000 0.00008 0.00008 1.94423 A4 1.87443 0.00001 0.00001 -0.00005 -0.00005 1.87438 A5 1.87163 0.00004 -0.00000 0.00050 0.00050 1.87213 A6 1.88172 -0.00001 -0.00000 -0.00028 -0.00029 1.88143 A7 2.09421 -0.00026 -0.00001 -0.00100 -0.00100 2.09321 A8 2.15414 0.00018 0.00001 0.00072 0.00073 2.15487 A9 2.03483 0.00008 0.00000 0.00027 0.00028 2.03511 A10 2.11119 -0.00003 0.00000 -0.00014 -0.00014 2.11105 A11 2.04176 -0.00042 -0.00001 -0.00163 -0.00165 2.04012 A12 2.13023 0.00045 0.00001 0.00177 0.00178 2.13201 A13 2.09206 -0.00001 -0.00000 -0.00003 -0.00003 2.09203 A14 2.08224 0.00004 0.00000 0.00023 0.00023 2.08247 A15 2.10889 -0.00003 0.00000 -0.00020 -0.00020 2.10869 A16 2.10739 0.00001 0.00000 0.00008 0.00009 2.10747 A17 2.08769 -0.00001 -0.00000 -0.00006 -0.00006 2.08763 A18 2.08810 -0.00000 -0.00000 -0.00003 -0.00003 2.08808 A19 2.06987 -0.00003 0.00000 -0.00011 -0.00011 2.06976 A20 2.10964 0.00001 0.00000 0.00005 0.00005 2.10969 A21 2.10368 0.00001 -0.00000 0.00005 0.00005 2.10373 A22 2.15104 -0.00002 -0.00000 -0.00009 -0.00009 2.15095 A23 2.10924 0.00007 -0.00000 0.00028 0.00028 2.10953 A24 2.02290 -0.00005 0.00000 -0.00020 -0.00019 2.02271 A25 2.26712 0.00049 0.00001 0.00220 0.00220 2.26933 A26 2.01491 -0.00023 -0.00002 -0.00096 -0.00098 2.01393 A27 2.00115 -0.00026 0.00001 -0.00124 -0.00122 1.99993 A28 1.99931 -0.00017 0.00002 -0.00053 -0.00063 1.99868 A29 2.16374 0.00048 0.00001 0.00212 0.00200 2.16574 A30 2.11984 -0.00030 -0.00003 -0.00093 -0.00108 2.11875 A31 1.89671 0.00008 -0.00005 0.00118 0.00112 1.89784 A32 1.89534 -0.00014 -0.00009 -0.00047 -0.00057 1.89477 A33 1.98574 -0.00042 -0.00011 -0.00313 -0.00324 1.98250 A34 1.87800 0.00032 0.00006 0.00355 0.00361 1.88160 A35 1.90956 0.00010 0.00008 0.00005 0.00013 1.90969 A36 1.89557 0.00010 0.00012 -0.00080 -0.00068 1.89489 D1 -3.12918 0.00003 -0.00000 0.00112 0.00112 -3.12806 D2 0.01196 0.00003 -0.00000 0.00146 0.00146 0.01342 D3 -1.03667 0.00001 0.00000 0.00090 0.00091 -1.03576 D4 2.10447 0.00002 0.00000 0.00124 0.00124 2.10572 D5 1.06445 -0.00003 -0.00000 0.00033 0.00033 1.06478 D6 -2.07759 -0.00002 -0.00000 0.00066 0.00066 -2.07693 D7 3.14048 -0.00001 0.00001 -0.00023 -0.00022 3.14026 D8 -0.00370 -0.00002 0.00003 -0.00119 -0.00117 -0.00487 D9 -0.00069 -0.00001 0.00001 -0.00055 -0.00054 -0.00123 D10 3.13831 -0.00003 0.00003 -0.00151 -0.00148 3.13683 D11 -3.13894 -0.00001 0.00001 -0.00044 -0.00043 -3.13936 D12 0.00261 -0.00001 -0.00000 -0.00060 -0.00060 0.00201 D13 0.00222 -0.00000 0.00001 -0.00011 -0.00010 0.00212 D14 -3.13942 -0.00001 0.00000 -0.00028 -0.00028 -3.13969 D15 -0.00135 0.00002 -0.00002 0.00090 0.00088 -0.00047 D16 -3.14127 0.00001 0.00002 0.00058 0.00060 -3.14067 D17 -3.14022 0.00004 -0.00004 0.00192 0.00188 -3.13834 D18 0.00305 0.00003 0.00000 0.00160 0.00160 0.00465 D19 3.09399 0.00003 -0.00003 0.00178 0.00175 3.09574 D20 -0.05175 0.00004 -0.00001 0.00271 0.00270 -0.04904 D21 -0.05022 0.00001 -0.00001 0.00080 0.00079 -0.04943 D22 3.08723 0.00003 0.00001 0.00174 0.00174 3.08897 D23 0.00198 -0.00001 0.00002 -0.00059 -0.00057 0.00141 D24 -3.14085 -0.00001 0.00003 -0.00046 -0.00044 -3.14129 D25 -3.14131 -0.00001 -0.00003 -0.00027 -0.00029 3.14158 D26 -0.00096 -0.00000 -0.00002 -0.00014 -0.00016 -0.00111 D27 -0.00053 -0.00000 0.00000 -0.00005 -0.00005 -0.00058 D28 3.14009 0.00001 -0.00001 0.00067 0.00066 3.14074 D29 -3.14088 -0.00000 -0.00001 -0.00018 -0.00018 -3.14107 D30 -0.00027 0.00001 -0.00002 0.00054 0.00052 0.00025 D31 -0.00165 0.00001 -0.00002 0.00041 0.00039 -0.00126 D32 3.13999 0.00001 -0.00001 0.00057 0.00056 3.14055 D33 3.14092 -0.00001 -0.00000 -0.00031 -0.00031 3.14061 D34 -0.00063 -0.00000 0.00001 -0.00015 -0.00014 -0.00077 D35 3.11351 0.00003 0.00015 0.00712 0.00729 3.12079 D36 -0.00222 -0.00032 0.00006 -0.02169 -0.02165 -0.02388 D37 -0.02397 0.00001 0.00014 0.00619 0.00634 -0.01763 D38 -3.13970 -0.00034 0.00004 -0.02262 -0.02260 3.12089 D39 2.43435 -0.00037 -0.00000 -0.02384 -0.02383 2.41052 D40 -1.81074 -0.00002 -0.00001 -0.01923 -0.01923 -1.82997 D41 0.30235 -0.00027 0.00001 -0.02265 -0.02263 0.27972 D42 -0.73239 -0.00002 0.00010 0.00422 0.00430 -0.72809 D43 1.30571 0.00033 0.00008 0.00883 0.00890 1.31461 D44 -2.86439 0.00008 0.00010 0.00541 0.00550 -2.85888 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.027695 0.001800 NO RMS Displacement 0.007802 0.001200 NO Predicted change in Energy=-2.140723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003192 0.007968 0.000504 2 6 0 0.001853 0.003830 1.507007 3 6 0 1.230003 0.006150 2.215607 4 6 0 1.253673 0.003999 3.612094 5 6 0 0.061685 0.000093 4.323654 6 6 0 -1.157495 -0.003390 3.664014 7 6 0 -1.161694 -0.002186 2.274625 8 35 0 -2.904881 -0.009073 1.434943 9 1 0 -2.086749 -0.007224 4.215943 10 1 0 0.084795 -0.001275 5.406452 11 1 0 2.201441 0.006716 4.123394 12 7 0 2.410778 0.006247 1.445092 13 6 0 3.722638 0.056334 1.841631 14 6 0 4.723778 0.008562 0.707576 15 1 0 5.517047 0.726658 0.910688 16 1 0 5.172811 -0.986861 0.681842 17 1 0 4.287288 0.217540 -0.268306 18 8 0 4.084472 0.136644 3.009606 19 1 0 2.275813 -0.039973 0.447928 20 1 0 -1.006652 0.019227 -0.397423 21 1 0 0.520218 0.887731 -0.394417 22 1 0 0.500640 -0.880675 -0.400834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506509 0.000000 3 C 2.532143 1.417911 0.000000 4 C 3.821949 2.449172 1.396689 0.000000 5 C 4.323552 2.817285 2.410159 1.388225 0.000000 6 C 3.842997 2.448840 2.792512 2.411739 1.386195 7 C 2.555130 1.393957 2.392440 2.760953 2.386458 8 Br 3.242652 2.907656 4.207961 4.694010 4.140682 9 H 4.705104 3.420631 3.873289 3.394581 2.151145 10 H 5.406572 3.900330 3.390140 2.141501 1.083046 11 H 4.672314 3.418139 2.140874 1.076893 2.149117 12 N 2.807723 2.409722 1.409937 2.456581 3.715427 13 C 4.150465 3.736170 2.521032 3.038595 4.423367 14 C 4.773247 4.789122 3.805342 4.525248 5.900102 15 H 5.634496 5.594233 4.538799 5.098646 6.475894 16 H 5.308376 5.329274 4.345600 4.992776 6.352989 17 H 4.297634 4.643529 3.944807 4.930104 6.244125 18 O 5.072287 4.352381 2.965713 2.897241 4.234168 19 H 2.316742 2.508876 2.054394 3.325454 4.463767 20 H 1.085476 2.155035 3.439582 4.602773 4.840483 21 H 1.094195 2.159954 2.844856 4.167861 4.822691 22 H 1.094629 2.161248 2.857306 4.177714 4.825891 6 7 8 9 10 6 C 0.000000 7 C 1.389396 0.000000 8 Br 2.832339 1.934893 0.000000 9 H 1.080811 2.150457 2.898845 0.000000 10 H 2.139949 3.370768 4.971027 2.476480 0.000000 11 H 3.390219 3.837799 5.770835 4.289211 2.475175 12 N 4.201938 3.667527 5.315691 5.282570 4.593760 13 C 5.209639 4.903836 6.640307 6.276175 5.093640 14 C 6.582556 6.090529 7.663277 7.661081 6.603007 15 H 7.256948 6.855445 8.470243 8.323522 7.088804 16 H 7.066352 6.605490 8.171434 8.133312 7.012933 17 H 6.719941 6.017158 7.394573 7.796625 7.064822 18 O 5.284513 5.299220 7.166020 6.289667 4.664901 19 H 4.704482 3.892905 5.273969 5.764630 5.421164 20 H 4.064300 2.676628 2.638492 4.738191 5.905645 21 H 4.481036 3.277891 3.985238 5.371466 5.884727 22 H 4.476832 3.270043 3.965771 5.363965 5.888196 11 12 13 14 15 11 H 0.000000 12 N 2.686470 0.000000 13 C 2.742798 1.371396 0.000000 14 C 4.246175 2.427737 1.513488 0.000000 15 H 4.672584 3.233186 2.129764 1.089124 0.000000 16 H 4.654085 3.032760 2.129875 1.092319 1.762674 17 H 4.866440 2.549837 2.190127 1.089285 1.778071 18 O 2.191622 2.294768 1.225373 2.392584 2.608802 19 H 3.676514 1.007317 2.011214 2.462175 3.362658 20 H 5.543446 3.882506 5.232678 5.836006 6.691058 21 H 4.900338 2.781191 3.993322 4.433649 5.166967 22 H 4.914145 2.800482 4.035828 4.455807 5.428440 16 17 18 19 20 16 H 0.000000 17 H 1.771303 0.000000 18 O 2.804502 3.285177 0.000000 19 H 3.056780 2.150659 3.140801 0.000000 20 H 6.353171 5.299226 6.127085 3.390089 0.000000 21 H 5.130209 3.828299 4.985520 2.156918 1.756599 22 H 4.797150 3.944914 5.050732 2.139724 1.755495 21 22 21 H 0.000000 22 H 1.768526 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202096 -1.921171 -0.009808 2 6 0 -0.162341 -0.415244 0.003375 3 6 0 1.084673 0.259504 0.015344 4 6 0 1.146440 1.654785 0.026083 5 6 0 -0.025669 2.398644 0.024532 6 6 0 -1.262390 1.772585 0.014092 7 6 0 -1.304509 0.383861 0.004502 8 35 0 -3.069966 -0.407858 -0.007895 9 1 0 -2.176230 2.349690 0.013655 10 1 0 0.026980 3.480380 0.032597 11 1 0 2.107802 2.139980 0.034181 12 7 0 2.243932 -0.543002 0.020260 13 6 0 3.566500 -0.182206 -0.016727 14 6 0 4.535875 -1.343475 0.032401 15 1 0 5.340346 -1.157982 -0.677958 16 1 0 4.975731 -1.387239 1.031286 17 1 0 4.074661 -2.305829 -0.185997 18 8 0 3.960741 0.975881 -0.087057 19 1 0 2.081415 -1.536353 0.059381 20 1 0 -1.222298 -2.291259 -0.031706 21 1 0 0.311265 -2.324988 -0.887678 22 1 0 0.276791 -2.341098 0.880439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7126059 0.3125708 0.2652494 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 930.5957713725 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.06D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 8.09D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385176/Gau-300103.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000069 -0.000017 -0.000139 Ang= 0.02 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. Inv3: Mode=1 IEnd= 10682307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 441 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1268 607. Error on total polarization charges = 0.01895 SCF Done: E(RB3LYP) = -3053.27598411 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000081879 -0.000020201 -0.000004829 2 6 -0.000069867 -0.000003991 0.000009789 3 6 0.000045699 -0.000125687 -0.000039642 4 6 0.000086025 -0.000008328 -0.000183593 5 6 0.000074144 -0.000014828 0.000028444 6 6 -0.000002340 0.000005255 -0.000035744 7 6 0.000000241 0.000005180 -0.000013828 8 35 0.000035911 0.000000792 -0.000020896 9 1 0.000009041 0.000002120 0.000001654 10 1 0.000007493 -0.000002435 -0.000003355 11 1 0.000133076 0.000031118 0.000054701 12 7 -0.000109573 -0.000490331 0.000161262 13 6 0.000091637 0.002777208 0.000032092 14 6 0.000102287 -0.000914608 0.000128739 15 1 -0.000020156 0.000200564 0.000110932 16 1 0.000191741 -0.000224430 -0.000149919 17 1 -0.000108722 -0.000049789 -0.000210054 18 8 -0.000363139 -0.001112523 0.000059645 19 1 0.000040585 -0.000079547 0.000087604 20 1 -0.000012833 0.000021469 -0.000005508 21 1 -0.000026629 0.000015276 -0.000009903 22 1 -0.000022739 -0.000012281 0.000002406 ------------------------------------------------------------------- Cartesian Forces: Max 0.002777208 RMS 0.000400394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000698507 RMS 0.000210199 Search for a local minimum. Step number 3 out of a maximum of 112 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 1 2 3 DE= 9.95D-06 DEPred=-2.14D-05 R=-4.65D-01 Trust test=-4.65D-01 RLast= 5.23D-02 DXMaxT set to 1.83D-01 ITU= -1 1 0 Eigenvalues --- 0.00523 0.00678 0.01463 0.01553 0.01796 Eigenvalues --- 0.01845 0.01894 0.01985 0.02184 0.02192 Eigenvalues --- 0.02197 0.02244 0.02247 0.02258 0.03304 Eigenvalues --- 0.06936 0.07080 0.07110 0.07207 0.15874 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16205 0.16656 Eigenvalues --- 0.22081 0.22612 0.23492 0.24904 0.24966 Eigenvalues --- 0.25000 0.25000 0.25001 0.28258 0.30308 Eigenvalues --- 0.31050 0.31339 0.31694 0.32009 0.34102 Eigenvalues --- 0.34450 0.35320 0.35630 0.35894 0.36414 Eigenvalues --- 0.40835 0.42694 0.44187 0.45399 0.46331 Eigenvalues --- 0.46846 0.47130 0.47716 0.50513 0.92202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.73309509D-05. DidBck=T Rises=T En-DIIS coefs: 0.45269 0.54731 Iteration 1 RMS(Cart)= 0.00557177 RMS(Int)= 0.00002021 Iteration 2 RMS(Cart)= 0.00004064 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84689 0.00002 0.00004 -0.00004 0.00001 2.84690 R2 2.05125 0.00001 0.00001 0.00001 0.00001 2.05127 R3 2.06773 0.00000 -0.00008 0.00012 0.00004 2.06777 R4 2.06855 -0.00000 0.00012 -0.00016 -0.00005 2.06850 R5 2.67946 0.00015 0.00027 -0.00025 0.00002 2.67948 R6 2.63420 -0.00006 -0.00006 0.00004 -0.00002 2.63417 R7 2.63936 -0.00015 -0.00013 0.00005 -0.00008 2.63928 R8 2.66440 -0.00027 -0.00013 -0.00006 -0.00019 2.66421 R9 2.62337 -0.00007 -0.00003 -0.00001 -0.00005 2.62332 R10 2.03503 0.00014 0.00013 -0.00003 0.00010 2.03513 R11 2.61953 0.00004 -0.00001 0.00005 0.00004 2.61957 R12 2.04666 -0.00000 -0.00001 0.00000 -0.00000 2.04666 R13 2.62558 0.00001 0.00001 0.00000 0.00001 2.62559 R14 2.04244 -0.00001 -0.00000 -0.00000 -0.00001 2.04243 R15 3.65642 -0.00002 -0.00010 0.00009 -0.00001 3.65641 R16 2.59156 -0.00008 -0.00047 0.00060 0.00014 2.59170 R17 1.90355 -0.00009 -0.00008 0.00004 -0.00004 1.90351 R18 2.86008 0.00023 0.00040 -0.00028 0.00012 2.86020 R19 2.31562 -0.00012 0.00026 -0.00042 -0.00016 2.31546 R20 2.05815 0.00014 -0.00008 0.00039 0.00032 2.05846 R21 2.06418 0.00029 0.00062 -0.00041 0.00021 2.06439 R22 2.05845 0.00022 0.00008 0.00024 0.00032 2.05877 A1 1.94528 -0.00001 -0.00009 0.00007 -0.00002 1.94526 A2 1.94287 0.00002 0.00022 -0.00026 -0.00005 1.94282 A3 1.94423 0.00000 -0.00004 0.00010 0.00005 1.94429 A4 1.87438 -0.00002 0.00003 -0.00014 -0.00012 1.87426 A5 1.87213 -0.00000 -0.00027 0.00038 0.00010 1.87223 A6 1.88143 0.00002 0.00016 -0.00013 0.00003 1.88146 A7 2.09321 0.00028 0.00055 -0.00035 0.00020 2.09341 A8 2.15487 -0.00017 -0.00040 0.00030 -0.00010 2.15477 A9 2.03511 -0.00011 -0.00015 0.00005 -0.00010 2.03501 A10 2.11105 0.00009 0.00008 0.00003 0.00010 2.11115 A11 2.04012 0.00061 0.00090 -0.00032 0.00059 2.04070 A12 2.13201 -0.00070 -0.00098 0.00029 -0.00069 2.13133 A13 2.09203 0.00001 0.00002 -0.00002 -0.00001 2.09202 A14 2.08247 -0.00002 -0.00013 0.00014 0.00002 2.08248 A15 2.10869 0.00001 0.00011 -0.00012 -0.00001 2.10868 A16 2.10747 -0.00003 -0.00005 0.00000 -0.00004 2.10743 A17 2.08763 0.00001 0.00003 -0.00003 -0.00000 2.08763 A18 2.08808 0.00002 0.00001 0.00003 0.00004 2.08812 A19 2.06976 0.00002 0.00006 -0.00004 0.00002 2.06978 A20 2.10969 -0.00002 -0.00003 0.00000 -0.00003 2.10967 A21 2.10373 -0.00001 -0.00003 0.00003 0.00000 2.10374 A22 2.15095 0.00002 0.00005 -0.00002 0.00003 2.15098 A23 2.10953 -0.00008 -0.00015 0.00009 -0.00006 2.10947 A24 2.02271 0.00005 0.00011 -0.00008 0.00003 2.02274 A25 2.26933 -0.00069 -0.00121 0.00049 -0.00072 2.26861 A26 2.01393 0.00037 0.00054 -0.00009 0.00045 2.01437 A27 1.99993 0.00032 0.00067 -0.00040 0.00027 2.00019 A28 1.99868 0.00031 0.00035 -0.00007 0.00028 1.99897 A29 2.16574 -0.00058 -0.00110 0.00057 -0.00053 2.16522 A30 2.11875 0.00027 0.00059 -0.00049 0.00011 2.11886 A31 1.89784 -0.00026 -0.00062 0.00018 -0.00043 1.89741 A32 1.89477 0.00029 0.00031 0.00036 0.00067 1.89544 A33 1.98250 -0.00002 0.00177 -0.00270 -0.00092 1.98158 A34 1.88160 0.00004 -0.00197 0.00308 0.00111 1.88271 A35 1.90969 0.00008 -0.00007 0.00013 0.00006 1.90975 A36 1.89489 -0.00012 0.00037 -0.00074 -0.00036 1.89453 D1 -3.12806 0.00001 -0.00061 0.00126 0.00064 -3.12741 D2 0.01342 0.00001 -0.00080 0.00144 0.00064 0.01407 D3 -1.03576 -0.00001 -0.00050 0.00094 0.00045 -1.03532 D4 2.10572 -0.00002 -0.00068 0.00113 0.00045 2.10616 D5 1.06478 0.00002 -0.00018 0.00067 0.00049 1.06526 D6 -2.07693 0.00002 -0.00036 0.00085 0.00049 -2.07644 D7 3.14026 -0.00001 0.00012 -0.00029 -0.00017 3.14009 D8 -0.00487 0.00000 0.00064 -0.00087 -0.00024 -0.00510 D9 -0.00123 -0.00000 0.00029 -0.00046 -0.00017 -0.00140 D10 3.13683 0.00000 0.00081 -0.00105 -0.00024 3.13659 D11 -3.13936 -0.00000 0.00023 -0.00032 -0.00009 -3.13945 D12 0.00201 0.00000 0.00033 -0.00043 -0.00010 0.00191 D13 0.00212 -0.00000 0.00005 -0.00014 -0.00008 0.00204 D14 -3.13969 -0.00000 0.00015 -0.00025 -0.00010 -3.13979 D15 -0.00047 0.00001 -0.00048 0.00083 0.00035 -0.00012 D16 -3.14067 0.00002 -0.00033 0.00080 0.00048 -3.14019 D17 -3.13834 0.00000 -0.00103 0.00145 0.00042 -3.13792 D18 0.00465 0.00001 -0.00088 0.00142 0.00055 0.00519 D19 3.09574 0.00005 -0.00096 0.00258 0.00162 3.09736 D20 -0.04904 -0.00005 -0.00148 0.00106 -0.00042 -0.04947 D21 -0.04943 0.00006 -0.00043 0.00199 0.00155 -0.04788 D22 3.08897 -0.00004 -0.00095 0.00046 -0.00049 3.08848 D23 0.00141 -0.00001 0.00031 -0.00059 -0.00028 0.00113 D24 -3.14129 -0.00000 0.00024 -0.00035 -0.00011 -3.14139 D25 3.14158 -0.00002 0.00016 -0.00057 -0.00041 3.14117 D26 -0.00111 -0.00001 0.00009 -0.00032 -0.00024 -0.00135 D27 -0.00058 0.00000 0.00003 0.00001 0.00004 -0.00054 D28 3.14074 0.00001 -0.00036 0.00060 0.00024 3.14098 D29 -3.14107 -0.00000 0.00010 -0.00024 -0.00014 -3.14120 D30 0.00025 -0.00000 -0.00028 0.00035 0.00007 0.00032 D31 -0.00126 0.00000 -0.00021 0.00037 0.00015 -0.00111 D32 3.14055 0.00000 -0.00031 0.00047 0.00016 3.14071 D33 3.14061 0.00000 0.00017 -0.00022 -0.00005 3.14056 D34 -0.00077 -0.00000 0.00008 -0.00012 -0.00004 -0.00081 D35 3.12079 -0.00049 -0.00399 -0.00965 -0.01365 3.10715 D36 -0.02388 0.00034 0.01185 -0.00467 0.00718 -0.01669 D37 -0.01763 -0.00039 -0.00347 -0.00813 -0.01161 -0.02924 D38 3.12089 0.00045 0.01237 -0.00316 0.00922 3.13010 D39 2.41052 0.00029 0.01304 -0.00913 0.00390 2.41442 D40 -1.82997 0.00036 0.01052 -0.00517 0.00536 -1.82461 D41 0.27972 0.00040 0.01238 -0.00761 0.00476 0.28449 D42 -0.72809 -0.00051 -0.00236 -0.01396 -0.01631 -0.74440 D43 1.31461 -0.00045 -0.00487 -0.00999 -0.01486 1.29975 D44 -2.85888 -0.00041 -0.00301 -0.01244 -0.01545 -2.87433 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.018576 0.001800 NO RMS Displacement 0.005571 0.001200 NO Predicted change in Energy=-2.369675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001475 0.010592 -0.000138 2 6 0 0.001310 0.005114 1.506364 3 6 0 1.229860 0.010353 2.214276 4 6 0 1.254470 0.007229 3.610704 5 6 0 0.062992 -0.000971 4.323035 6 6 0 -1.156597 -0.007472 3.664135 7 6 0 -1.161692 -0.004946 2.274745 8 35 0 -2.905359 -0.015963 1.436120 9 1 0 -2.085478 -0.014429 4.216656 10 1 0 0.086824 -0.003181 5.405815 11 1 0 2.202603 0.012672 4.121415 12 7 0 2.410561 0.014250 1.443838 13 6 0 3.722101 0.066030 1.841470 14 6 0 4.724903 0.003790 0.709499 15 1 0 5.521291 0.719878 0.908347 16 1 0 5.168420 -0.994393 0.691370 17 1 0 4.290255 0.207710 -0.268465 18 8 0 4.082443 0.137335 3.010399 19 1 0 2.276202 -0.032032 0.446617 20 1 0 -1.008715 0.019935 -0.397257 21 1 0 0.516064 0.891998 -0.394632 22 1 0 0.500721 -0.876458 -0.402695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506512 0.000000 3 C 2.532303 1.417922 0.000000 4 C 3.822066 2.449216 1.396648 0.000000 5 C 4.323625 2.817352 2.410098 1.388201 0.000000 6 C 3.842961 2.448853 2.792416 2.411704 1.386214 7 C 2.555052 1.393945 2.392365 2.760936 2.386494 8 Br 3.242410 2.907594 4.207881 4.693989 4.140726 9 H 4.705034 3.420635 3.873191 3.394539 2.151144 10 H 5.406644 3.900397 3.390079 2.141478 1.083045 11 H 4.672490 3.418222 2.140891 1.076945 2.149132 12 N 2.808697 2.410080 1.409838 2.455994 3.714981 13 C 4.151825 3.736348 2.520585 3.036915 4.421734 14 C 4.776443 4.790337 3.805223 4.523374 5.898396 15 H 5.638865 5.598098 4.541503 5.100624 6.478637 16 H 5.309002 5.325622 4.340623 4.984452 6.343600 17 H 4.301685 4.646086 3.945753 4.929923 6.244611 18 O 5.072839 4.351466 2.964315 2.893912 4.230618 19 H 2.318575 2.509896 2.054567 3.325196 4.463841 20 H 1.085483 2.155027 3.439682 4.602816 4.840469 21 H 1.094214 2.159936 2.844856 4.167826 4.822763 22 H 1.094603 2.161270 2.857729 4.178087 4.826034 6 7 8 9 10 6 C 0.000000 7 C 1.389401 0.000000 8 Br 2.832365 1.934888 0.000000 9 H 1.080808 2.150462 2.898894 0.000000 10 H 2.139992 3.370815 4.971097 2.476514 0.000000 11 H 3.390241 3.837835 5.770867 4.289224 2.475167 12 N 4.201763 3.667665 5.316012 5.282396 4.593182 13 C 5.208571 4.903489 6.640351 6.275027 5.091619 14 C 6.581949 6.091147 7.664808 7.660403 6.600546 15 H 7.260688 6.859641 8.475166 8.327487 7.091083 16 H 7.058129 6.599726 8.166877 8.124469 7.002221 17 H 6.721596 6.019706 7.398142 7.798437 7.064755 18 O 5.281656 5.297394 7.164582 6.286600 4.660765 19 H 4.705012 3.893829 5.275221 5.765219 5.421057 20 H 4.064175 2.676493 2.638147 4.738015 5.905623 21 H 4.481120 3.277949 3.985246 5.371555 5.884792 22 H 4.476711 3.269837 3.965233 5.363759 5.888354 11 12 13 14 15 11 H 0.000000 12 N 2.685641 0.000000 13 C 2.740415 1.371470 0.000000 14 C 4.243024 2.428074 1.513553 0.000000 15 H 4.673076 3.234393 2.129629 1.089292 0.000000 16 H 4.644939 3.031394 2.130507 1.092431 1.763611 17 H 4.864913 2.550031 2.189680 1.089457 1.778385 18 O 2.187167 2.294440 1.225286 2.392641 2.613094 19 H 3.675807 1.007295 2.011431 2.463032 3.362910 20 H 5.543556 3.883441 5.233989 5.839482 6.695931 21 H 4.900236 2.782002 3.995129 4.440985 5.174908 22 H 4.914725 2.801880 4.037555 4.455954 5.428926 16 17 18 19 20 16 H 0.000000 17 H 1.771301 0.000000 18 O 2.799651 3.286196 0.000000 19 H 3.057935 2.150634 3.140728 0.000000 20 H 6.353815 5.303860 6.127462 3.391976 0.000000 21 H 5.136369 3.837797 4.988268 2.158615 1.756545 22 H 4.795654 3.943857 5.050319 2.141663 1.755547 21 22 21 H 0.000000 22 H 1.768541 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203560 -1.921966 -0.014250 2 6 0 -0.162661 -0.416082 0.000587 3 6 0 1.084746 0.257983 0.011292 4 6 0 1.147427 1.653172 0.023325 5 6 0 -0.024189 2.397761 0.024755 6 6 0 -1.261314 1.772437 0.015700 7 6 0 -1.304302 0.383746 0.004493 8 35 0 -3.070233 -0.406927 -0.006089 9 1 0 -2.174793 2.350105 0.017360 10 1 0 0.029163 3.479453 0.033917 11 1 0 2.109154 2.137784 0.029966 12 7 0 2.243963 -0.544422 0.013704 13 6 0 3.566302 -0.182509 -0.023277 14 6 0 4.537196 -1.341833 0.041349 15 1 0 5.345525 -1.160580 -0.665975 16 1 0 4.970485 -1.378029 1.043524 17 1 0 4.077988 -2.306312 -0.172720 18 8 0 3.959078 0.976532 -0.083927 19 1 0 2.082001 -1.537854 0.052523 20 1 0 -1.224076 -2.291244 -0.035554 21 1 0 0.308477 -2.325131 -0.893216 22 1 0 0.276007 -2.343301 0.874933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7135820 0.3125563 0.2652625 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 930.6257909664 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.07D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 8.10D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385176/Gau-300103.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 0.000007 0.000061 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. Inv3: Mode=1 IEnd= 10682307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1371 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 913 880. Error on total polarization charges = 0.01895 SCF Done: E(RB3LYP) = -3053.27600804 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000046698 0.000022792 -0.000001536 2 6 -0.000045827 -0.000007835 0.000002898 3 6 0.000044662 -0.000016264 -0.000019003 4 6 0.000037242 -0.000001231 -0.000065341 5 6 0.000034015 -0.000004288 0.000011699 6 6 -0.000001425 0.000008607 -0.000021230 7 6 -0.000002968 -0.000009554 0.000000122 8 35 0.000024132 -0.000000021 -0.000014127 9 1 0.000003428 -0.000003187 0.000000049 10 1 0.000001243 -0.000000506 -0.000001854 11 1 0.000056442 0.000021689 0.000020508 12 7 -0.000038240 0.000121401 0.000038006 13 6 0.000076783 -0.000185947 0.000108945 14 6 -0.000076097 0.000072302 -0.000028802 15 1 0.000042763 0.000080150 -0.000028076 16 1 0.000057297 -0.000109541 0.000066340 17 1 0.000027332 0.000016698 -0.000170431 18 8 -0.000178570 0.000002594 0.000053490 19 1 0.000018167 0.000005951 0.000057779 20 1 -0.000006462 0.000008251 -0.000002328 21 1 -0.000014078 -0.000001297 -0.000004537 22 1 -0.000013143 -0.000020764 -0.000002572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185947 RMS 0.000055050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316869 RMS 0.000080119 Search for a local minimum. Step number 4 out of a maximum of 112 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 1 2 3 4 DE= -2.39D-05 DEPred=-2.37D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-02 DXNew= 3.0851D-01 1.0665D-01 Trust test= 1.01D+00 RLast= 3.55D-02 DXMaxT set to 1.83D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00402 0.00677 0.01463 0.01528 0.01763 Eigenvalues --- 0.01867 0.01901 0.01990 0.02183 0.02193 Eigenvalues --- 0.02197 0.02244 0.02247 0.02258 0.03849 Eigenvalues --- 0.06945 0.07104 0.07110 0.07387 0.15929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16125 0.16654 0.16780 Eigenvalues --- 0.22081 0.22619 0.23493 0.24905 0.24966 Eigenvalues --- 0.24999 0.25000 0.25005 0.28696 0.30596 Eigenvalues --- 0.31180 0.31672 0.31820 0.32023 0.34115 Eigenvalues --- 0.34455 0.35320 0.35630 0.35894 0.36421 Eigenvalues --- 0.40931 0.42692 0.44124 0.45442 0.46348 Eigenvalues --- 0.46849 0.47131 0.47710 0.50751 0.92230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.27521781D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70369 -0.17126 -0.53244 Iteration 1 RMS(Cart)= 0.00500308 RMS(Int)= 0.00001789 Iteration 2 RMS(Cart)= 0.00002048 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84690 0.00001 -0.00004 0.00007 0.00003 2.84693 R2 2.05127 0.00001 0.00001 0.00002 0.00003 2.05129 R3 2.06777 -0.00001 0.00010 -0.00008 0.00002 2.06779 R4 2.06850 0.00001 -0.00015 0.00013 -0.00002 2.06848 R5 2.67948 0.00009 -0.00025 0.00045 0.00020 2.67968 R6 2.63417 -0.00004 0.00004 -0.00012 -0.00008 2.63409 R7 2.63928 -0.00005 0.00007 -0.00020 -0.00013 2.63915 R8 2.66421 -0.00011 -0.00000 -0.00035 -0.00035 2.66386 R9 2.62332 -0.00003 -0.00000 -0.00008 -0.00008 2.62323 R10 2.03513 0.00006 -0.00006 0.00026 0.00020 2.03533 R11 2.61957 0.00002 0.00004 0.00002 0.00006 2.61962 R12 2.04666 -0.00000 0.00000 -0.00001 -0.00001 2.04665 R13 2.62559 -0.00000 -0.00000 -0.00000 -0.00000 2.62558 R14 2.04243 -0.00000 -0.00000 -0.00001 -0.00001 2.04242 R15 3.65641 -0.00002 0.00009 -0.00018 -0.00009 3.65632 R16 2.59170 -0.00005 0.00055 -0.00047 0.00008 2.59178 R17 1.90351 -0.00006 0.00005 -0.00021 -0.00016 1.90335 R18 2.86020 0.00015 -0.00030 0.00084 0.00054 2.86074 R19 2.31546 -0.00000 -0.00037 0.00021 -0.00016 2.31530 R20 2.05846 0.00008 0.00030 0.00000 0.00030 2.05876 R21 2.06439 0.00012 -0.00045 0.00065 0.00020 2.06459 R22 2.05877 0.00015 0.00015 0.00040 0.00054 2.05932 A1 1.94526 -0.00001 0.00007 -0.00018 -0.00010 1.94515 A2 1.94282 0.00001 -0.00024 0.00030 0.00005 1.94288 A3 1.94429 -0.00000 0.00008 -0.00002 0.00006 1.94434 A4 1.87426 -0.00001 -0.00011 -0.00009 -0.00019 1.87407 A5 1.87223 -0.00000 0.00034 -0.00030 0.00004 1.87227 A6 1.88146 0.00001 -0.00013 0.00028 0.00015 1.88161 A7 2.09341 0.00015 -0.00039 0.00105 0.00066 2.09407 A8 2.15477 -0.00011 0.00032 -0.00076 -0.00045 2.15432 A9 2.03501 -0.00005 0.00008 -0.00028 -0.00021 2.03480 A10 2.11115 0.00002 -0.00000 0.00014 0.00014 2.11129 A11 2.04070 0.00029 -0.00047 0.00186 0.00140 2.04210 A12 2.13133 -0.00031 0.00047 -0.00200 -0.00153 2.12980 A13 2.09202 0.00001 -0.00002 0.00004 0.00002 2.09204 A14 2.08248 -0.00001 0.00013 -0.00017 -0.00003 2.08245 A15 2.10868 0.00001 -0.00011 0.00013 0.00002 2.10870 A16 2.10743 -0.00001 0.00002 -0.00009 -0.00008 2.10735 A17 2.08763 0.00000 -0.00003 0.00005 0.00002 2.08765 A18 2.08812 0.00001 0.00002 0.00004 0.00006 2.08818 A19 2.06978 0.00001 -0.00004 0.00008 0.00004 2.06982 A20 2.10967 -0.00001 0.00001 -0.00005 -0.00004 2.10963 A21 2.10374 -0.00000 0.00003 -0.00003 0.00000 2.10374 A22 2.15098 0.00002 -0.00003 0.00012 0.00010 2.15108 A23 2.10947 -0.00005 0.00011 -0.00035 -0.00024 2.10923 A24 2.02274 0.00003 -0.00008 0.00022 0.00014 2.02288 A25 2.26861 -0.00032 0.00067 -0.00237 -0.00170 2.26691 A26 2.01437 0.00017 -0.00021 0.00120 0.00099 2.01536 A27 2.00019 0.00015 -0.00046 0.00117 0.00070 2.00090 A28 1.99897 0.00015 -0.00014 0.00090 0.00075 1.99972 A29 2.16522 -0.00029 0.00070 -0.00197 -0.00129 2.16392 A30 2.11886 0.00014 -0.00050 0.00109 0.00057 2.11943 A31 1.89741 0.00001 0.00029 -0.00024 0.00005 1.89746 A32 1.89544 -0.00010 0.00017 -0.00082 -0.00066 1.89478 A33 1.98158 0.00015 -0.00238 0.00281 0.00043 1.98201 A34 1.88271 0.00001 0.00270 -0.00178 0.00092 1.88363 A35 1.90975 -0.00008 0.00011 -0.00064 -0.00053 1.90922 A36 1.89453 -0.00000 -0.00062 0.00045 -0.00017 1.89435 D1 -3.12741 0.00000 0.00105 0.00045 0.00149 -3.12592 D2 0.01407 0.00001 0.00123 0.00039 0.00162 0.01568 D3 -1.03532 -0.00000 0.00080 0.00042 0.00122 -1.03410 D4 2.10616 -0.00000 0.00098 0.00036 0.00134 2.10750 D5 1.06526 0.00002 0.00052 0.00096 0.00148 1.06674 D6 -2.07644 0.00002 0.00070 0.00090 0.00160 -2.07484 D7 3.14009 -0.00001 -0.00023 -0.00021 -0.00045 3.13965 D8 -0.00510 -0.00001 -0.00079 0.00007 -0.00071 -0.00581 D9 -0.00140 -0.00001 -0.00040 -0.00016 -0.00056 -0.00196 D10 3.13659 -0.00001 -0.00096 0.00013 -0.00083 3.13577 D11 -3.13945 0.00000 -0.00029 0.00027 -0.00002 -3.13947 D12 0.00191 0.00000 -0.00039 0.00037 -0.00002 0.00188 D13 0.00204 0.00000 -0.00011 0.00021 0.00010 0.00214 D14 -3.13979 0.00000 -0.00022 0.00031 0.00010 -3.13970 D15 -0.00012 0.00001 0.00071 -0.00001 0.00070 0.00058 D16 -3.14019 0.00001 0.00065 0.00031 0.00096 -3.13923 D17 -3.13792 0.00001 0.00129 -0.00032 0.00097 -3.13695 D18 0.00519 0.00001 0.00124 0.00000 0.00124 0.00643 D19 3.09736 0.00003 0.00207 0.00086 0.00293 3.10029 D20 -0.04947 0.00001 0.00114 -0.00016 0.00098 -0.04849 D21 -0.04788 0.00002 0.00151 0.00115 0.00267 -0.04521 D22 3.08848 0.00001 0.00058 0.00013 0.00072 3.08919 D23 0.00113 -0.00000 -0.00050 0.00014 -0.00036 0.00077 D24 -3.14139 -0.00000 -0.00031 0.00009 -0.00022 3.14157 D25 3.14117 -0.00001 -0.00044 -0.00018 -0.00063 3.14055 D26 -0.00135 -0.00001 -0.00025 -0.00024 -0.00049 -0.00184 D27 -0.00054 -0.00000 -0.00000 -0.00010 -0.00010 -0.00064 D28 3.14098 -0.00000 0.00052 -0.00041 0.00011 3.14109 D29 -3.14120 -0.00000 -0.00019 -0.00004 -0.00024 -3.14144 D30 0.00032 -0.00000 0.00033 -0.00035 -0.00003 0.00029 D31 -0.00111 0.00000 0.00031 -0.00009 0.00023 -0.00088 D32 3.14071 0.00000 0.00041 -0.00018 0.00023 3.14094 D33 3.14056 0.00000 -0.00020 0.00022 0.00002 3.14057 D34 -0.00081 0.00000 -0.00010 0.00012 0.00002 -0.00079 D35 3.10715 0.00000 -0.00572 0.00299 -0.00273 3.10442 D36 -0.01669 -0.00004 -0.00647 0.00175 -0.00472 -0.02142 D37 -0.02924 0.00002 -0.00479 0.00400 -0.00079 -0.03003 D38 3.13010 -0.00002 -0.00555 0.00276 -0.00279 3.12731 D39 2.41442 -0.00003 -0.00994 -0.00190 -0.01183 2.40259 D40 -1.82461 -0.00007 -0.00647 -0.00461 -0.01108 -1.83569 D41 0.28449 -0.00004 -0.00869 -0.00279 -0.01148 0.27301 D42 -0.74440 0.00000 -0.00919 -0.00073 -0.00992 -0.75431 D43 1.29975 -0.00004 -0.00572 -0.00344 -0.00916 1.29059 D44 -2.87433 -0.00001 -0.00794 -0.00162 -0.00956 -2.88389 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.024106 0.001800 NO RMS Displacement 0.005003 0.001200 NO Predicted change in Energy=-1.985990D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002336 0.012737 -0.001374 2 6 0 0.000154 0.006096 1.505138 3 6 0 1.229572 0.011704 2.211751 4 6 0 1.255910 0.008051 3.608078 5 6 0 0.065374 -0.001892 4.321872 6 6 0 -1.155010 -0.009195 3.664388 7 6 0 -1.161794 -0.005572 2.275010 8 35 0 -2.906308 -0.017415 1.438266 9 1 0 -2.083206 -0.017404 4.218028 10 1 0 0.090546 -0.004712 5.404618 11 1 0 2.204775 0.014699 4.117638 12 7 0 2.410343 0.016190 1.441762 13 6 0 3.721188 0.065401 1.842144 14 6 0 4.727263 0.001332 0.712802 15 1 0 5.518330 0.724560 0.907888 16 1 0 5.176815 -0.994382 0.703552 17 1 0 4.293900 0.194954 -0.268142 18 8 0 4.077647 0.137952 3.012100 19 1 0 2.277265 -0.029061 0.444407 20 1 0 -1.013272 0.023138 -0.396601 21 1 0 0.511964 0.894199 -0.396156 22 1 0 0.495536 -0.874337 -0.405547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506529 0.000000 3 C 2.532888 1.418027 0.000000 4 C 3.822479 2.449343 1.396580 0.000000 5 C 4.323801 2.817500 2.410011 1.388156 0.000000 6 C 3.842779 2.448876 2.792279 2.411639 1.386245 7 C 2.554722 1.393902 2.392266 2.760896 2.386546 8 Br 3.241378 2.907327 4.207688 4.693910 4.140812 9 H 4.704709 3.420630 3.873048 3.394464 2.151144 10 H 5.406818 3.900542 3.389993 2.141447 1.083042 11 H 4.673072 3.418418 2.140896 1.077052 2.149191 12 N 2.811347 2.411043 1.409653 2.454731 3.714059 13 C 4.155233 3.736734 2.519453 3.033053 4.417981 14 C 4.783229 4.793055 3.805363 4.520283 5.895642 15 H 5.640141 5.596710 4.538905 5.096335 6.474392 16 H 5.323046 5.333041 4.343685 4.981430 6.340671 17 H 4.308365 4.649349 3.946334 4.928428 6.243990 18 O 5.073752 4.349054 2.961085 2.886912 4.222960 19 H 2.323154 2.512294 2.054952 3.324659 4.464072 20 H 1.085498 2.154980 3.440056 4.602919 4.840258 21 H 1.094226 2.159999 2.845160 4.168045 4.823091 22 H 1.094592 2.161316 2.859043 4.179230 4.826458 6 7 8 9 10 6 C 0.000000 7 C 1.389399 0.000000 8 Br 2.832443 1.934842 0.000000 9 H 1.080802 2.150455 2.899064 0.000000 10 H 2.140054 3.370876 4.971242 2.476562 0.000000 11 H 3.390304 3.837900 5.770896 4.289276 2.475209 12 N 4.201482 3.668097 5.316759 5.282117 4.591963 13 C 5.206097 4.902645 6.640308 6.272374 5.087013 14 C 6.581269 6.092744 7.667989 7.659598 6.596386 15 H 7.257420 6.857563 8.473863 8.324115 7.086131 16 H 7.058977 6.604938 8.175033 8.124897 6.996400 17 H 6.722878 6.022660 7.402698 7.799891 7.063162 18 O 5.275209 5.292981 7.160777 6.279690 4.652039 19 H 4.706292 3.895996 5.278004 5.766633 5.420888 20 H 4.063590 2.675891 2.636658 4.737215 5.905365 21 H 4.481399 3.278137 3.985063 5.371835 5.885118 22 H 4.476287 3.269080 3.963144 5.362993 5.888827 11 12 13 14 15 11 H 0.000000 12 N 2.683760 0.000000 13 C 2.734950 1.371511 0.000000 14 C 4.237455 2.428934 1.513837 0.000000 15 H 4.667552 3.232088 2.130033 1.089451 0.000000 16 H 4.637591 3.036377 2.130348 1.092534 1.764411 17 H 4.861276 2.550200 2.190455 1.089745 1.778414 18 O 2.178315 2.293619 1.225203 2.393206 2.616751 19 H 3.674207 1.007212 2.011842 2.464843 3.359652 20 H 5.543848 3.885971 5.237259 5.846793 6.697426 21 H 4.900353 2.784364 3.999502 4.449241 5.176196 22 H 4.916410 2.805722 4.042283 4.463744 5.432314 16 17 18 19 20 16 H 0.000000 17 H 1.771510 0.000000 18 O 2.796381 3.287857 0.000000 19 H 3.066985 2.150518 3.140433 0.000000 20 H 6.368899 5.311507 6.127796 3.396712 0.000000 21 H 5.151401 3.848165 4.990212 2.162231 1.756443 22 H 4.812368 3.948396 5.053371 2.147433 1.755576 21 22 21 H 0.000000 22 H 1.768637 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206883 -1.923545 -0.016489 2 6 0 -0.163330 -0.417728 -0.000707 3 6 0 1.084917 0.255006 0.009714 4 6 0 1.149329 1.650045 0.022070 5 6 0 -0.021316 2.396074 0.024953 6 6 0 -1.259209 1.772191 0.016610 7 6 0 -1.303886 0.383564 0.004513 8 35 0 -3.070626 -0.405196 -0.005385 9 1 0 -2.171980 2.350961 0.019297 10 1 0 0.033378 3.477691 0.034566 11 1 0 2.111771 2.133486 0.027577 12 7 0 2.244214 -0.546959 0.011855 13 6 0 3.565918 -0.182310 -0.022399 14 6 0 4.540115 -1.339106 0.044447 15 1 0 5.343206 -1.161552 -0.669991 16 1 0 4.979547 -1.366416 1.044339 17 1 0 4.082036 -2.306690 -0.159241 18 8 0 3.954873 0.977856 -0.084457 19 1 0 2.083523 -1.540545 0.049795 20 1 0 -1.228084 -2.290900 -0.038946 21 1 0 0.304991 -2.327139 -0.895368 22 1 0 0.271122 -2.346316 0.872841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7152938 0.3125445 0.2652966 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 930.6889917345 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.07D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 8.10D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385176/Gau-300103.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000059 -0.000018 0.000109 Ang= 0.01 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. Inv3: Mode=1 IEnd= 10704963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 943 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 3.94D-15 for 917 883. Error on total polarization charges = 0.01896 SCF Done: E(RB3LYP) = -3053.27600933 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000064354 0.000041785 0.000002009 2 6 0.000059104 -0.000013552 -0.000005340 3 6 -0.000008950 0.000002565 0.000024790 4 6 -0.000078142 0.000006039 0.000157804 5 6 -0.000041644 0.000004032 -0.000019980 6 6 -0.000008913 0.000009769 0.000014051 7 6 -0.000005218 0.000000176 0.000033610 8 35 -0.000025694 -0.000001973 0.000013785 9 1 -0.000007046 -0.000005825 -0.000001435 10 1 -0.000008304 0.000002788 0.000002554 11 1 -0.000108612 -0.000007338 -0.000039095 12 7 0.000018842 0.000053956 -0.000111767 13 6 -0.000076821 0.000086143 -0.000093922 14 6 -0.000243188 0.000027179 -0.000071824 15 1 0.000028447 -0.000030118 -0.000007834 16 1 0.000098456 0.000017550 0.000074004 17 1 0.000058025 -0.000006274 0.000027529 18 8 0.000269541 -0.000102470 0.000029548 19 1 -0.000039813 -0.000044783 -0.000034564 20 1 0.000012141 -0.000000770 0.000004376 21 1 0.000018871 -0.000026634 0.000005329 22 1 0.000024563 -0.000012241 -0.000003628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269541 RMS 0.000064505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000575019 RMS 0.000119224 Search for a local minimum. Step number 5 out of a maximum of 112 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 1 2 3 4 5 DE= -1.29D-06 DEPred=-1.99D-06 R= 6.49D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 3.0851D-01 8.2588D-02 Trust test= 6.49D-01 RLast= 2.75D-02 DXMaxT set to 1.83D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00177 0.00677 0.01463 0.01518 0.01777 Eigenvalues --- 0.01880 0.01977 0.02108 0.02182 0.02193 Eigenvalues --- 0.02198 0.02244 0.02249 0.02259 0.03794 Eigenvalues --- 0.06959 0.07111 0.07118 0.08065 0.15933 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16012 0.16308 0.16656 0.17073 Eigenvalues --- 0.22081 0.22877 0.23498 0.24907 0.24961 Eigenvalues --- 0.25000 0.25003 0.25104 0.30542 0.30830 Eigenvalues --- 0.31332 0.31691 0.32028 0.34121 0.34458 Eigenvalues --- 0.35317 0.35630 0.35893 0.36152 0.40491 Eigenvalues --- 0.42049 0.43084 0.45016 0.46261 0.46771 Eigenvalues --- 0.47074 0.47694 0.49968 0.61481 0.92940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.79485193D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63926 -0.48753 -0.13426 -0.01747 Iteration 1 RMS(Cart)= 0.00298179 RMS(Int)= 0.00000810 Iteration 2 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84693 -0.00001 0.00002 -0.00003 -0.00001 2.84692 R2 2.05129 -0.00001 0.00002 -0.00003 -0.00001 2.05128 R3 2.06779 -0.00001 0.00002 -0.00003 -0.00000 2.06778 R4 2.06848 0.00002 -0.00002 0.00004 0.00001 2.06849 R5 2.67968 -0.00013 0.00012 -0.00025 -0.00013 2.67955 R6 2.63409 0.00005 -0.00005 0.00009 0.00004 2.63413 R7 2.63915 0.00013 -0.00009 0.00023 0.00014 2.63929 R8 2.66386 0.00020 -0.00025 0.00038 0.00014 2.66399 R9 2.62323 0.00005 -0.00006 0.00010 0.00004 2.62327 R10 2.03533 -0.00011 0.00014 -0.00026 -0.00012 2.03521 R11 2.61962 -0.00002 0.00004 -0.00004 0.00000 2.61963 R12 2.04665 0.00000 -0.00000 0.00001 0.00000 2.04666 R13 2.62558 -0.00002 -0.00000 -0.00003 -0.00004 2.62555 R14 2.04242 0.00001 -0.00001 0.00001 0.00000 2.04242 R15 3.65632 0.00002 -0.00005 0.00009 0.00004 3.65636 R16 2.59178 0.00011 0.00009 0.00015 0.00024 2.59202 R17 1.90335 0.00004 -0.00010 0.00010 -0.00000 1.90335 R18 2.86074 -0.00005 0.00035 -0.00027 0.00008 2.86081 R19 2.31530 0.00010 -0.00013 0.00009 -0.00004 2.31526 R20 2.05876 -0.00000 0.00024 -0.00013 0.00012 2.05888 R21 2.06459 0.00002 0.00014 -0.00010 0.00004 2.06463 R22 2.05932 -0.00005 0.00039 -0.00028 0.00011 2.05943 A1 1.94515 0.00001 -0.00007 0.00011 0.00004 1.94520 A2 1.94288 -0.00000 0.00002 -0.00005 -0.00003 1.94285 A3 1.94434 -0.00001 0.00004 -0.00009 -0.00005 1.94429 A4 1.87407 0.00001 -0.00014 0.00015 0.00000 1.87408 A5 1.87227 0.00001 0.00005 0.00006 0.00011 1.87238 A6 1.88161 -0.00001 0.00009 -0.00018 -0.00008 1.88153 A7 2.09407 -0.00023 0.00043 -0.00078 -0.00035 2.09372 A8 2.15432 0.00014 -0.00029 0.00050 0.00021 2.15453 A9 2.03480 0.00009 -0.00014 0.00028 0.00014 2.03494 A10 2.11129 -0.00007 0.00010 -0.00022 -0.00012 2.11116 A11 2.04210 -0.00050 0.00095 -0.00168 -0.00073 2.04136 A12 2.12980 0.00058 -0.00105 0.00191 0.00085 2.13065 A13 2.09204 -0.00001 0.00001 -0.00000 0.00001 2.09204 A14 2.08245 0.00002 -0.00002 0.00008 0.00007 2.08252 A15 2.10870 -0.00001 0.00001 -0.00008 -0.00007 2.10863 A16 2.10735 0.00003 -0.00005 0.00011 0.00005 2.10740 A17 2.08765 -0.00000 0.00001 -0.00002 -0.00001 2.08765 A18 2.08818 -0.00002 0.00004 -0.00009 -0.00005 2.08814 A19 2.06982 -0.00002 0.00003 -0.00008 -0.00005 2.06977 A20 2.10963 0.00001 -0.00003 0.00006 0.00004 2.10966 A21 2.10374 0.00001 0.00000 0.00002 0.00002 2.10375 A22 2.15108 -0.00002 0.00006 -0.00008 -0.00002 2.15106 A23 2.10923 0.00005 -0.00016 0.00021 0.00005 2.10928 A24 2.02288 -0.00004 0.00009 -0.00013 -0.00003 2.02285 A25 2.26691 0.00052 -0.00116 0.00201 0.00085 2.26775 A26 2.01536 -0.00029 0.00068 -0.00117 -0.00049 2.01488 A27 2.00090 -0.00023 0.00047 -0.00084 -0.00037 2.00053 A28 1.99972 -0.00016 0.00051 -0.00063 -0.00012 1.99959 A29 2.16392 0.00037 -0.00087 0.00134 0.00046 2.16438 A30 2.11943 -0.00021 0.00036 -0.00071 -0.00035 2.11908 A31 1.89746 0.00001 -0.00001 -0.00001 -0.00002 1.89744 A32 1.89478 -0.00002 -0.00033 0.00002 -0.00031 1.89448 A33 1.98201 0.00008 0.00008 0.00027 0.00035 1.98236 A34 1.88363 -0.00007 0.00082 -0.00069 0.00012 1.88375 A35 1.90922 -0.00003 -0.00033 0.00006 -0.00027 1.90895 A36 1.89435 0.00002 -0.00018 0.00030 0.00012 1.89448 D1 -3.12592 0.00000 0.00107 0.00001 0.00109 -3.12484 D2 0.01568 0.00000 0.00116 0.00001 0.00117 0.01686 D3 -1.03410 0.00002 0.00086 0.00024 0.00110 -1.03300 D4 2.10750 0.00002 0.00095 0.00024 0.00119 2.10869 D5 1.06674 -0.00001 0.00102 -0.00007 0.00095 1.06769 D6 -2.07484 -0.00001 0.00111 -0.00007 0.00104 -2.07380 D7 3.13965 0.00000 -0.00031 0.00019 -0.00013 3.13952 D8 -0.00581 0.00001 -0.00051 0.00028 -0.00023 -0.00604 D9 -0.00196 0.00000 -0.00039 0.00019 -0.00021 -0.00217 D10 3.13577 0.00001 -0.00059 0.00028 -0.00031 3.13546 D11 -3.13947 0.00000 -0.00003 -0.00003 -0.00006 -3.13953 D12 0.00188 0.00000 -0.00004 0.00004 0.00000 0.00189 D13 0.00214 0.00000 0.00005 -0.00003 0.00002 0.00216 D14 -3.13970 0.00000 0.00004 0.00004 0.00009 -3.13961 D15 0.00058 -0.00000 0.00052 -0.00025 0.00027 0.00084 D16 -3.13923 -0.00000 0.00070 -0.00033 0.00037 -3.13885 D17 -3.13695 -0.00000 0.00072 -0.00034 0.00038 -3.13657 D18 0.00643 -0.00000 0.00090 -0.00042 0.00048 0.00691 D19 3.10029 0.00001 0.00215 -0.00022 0.00193 3.10223 D20 -0.04849 0.00000 0.00061 0.00000 0.00061 -0.04787 D21 -0.04521 0.00001 0.00195 -0.00012 0.00183 -0.04338 D22 3.08919 0.00000 0.00041 0.00010 0.00051 3.08970 D23 0.00077 0.00000 -0.00028 0.00014 -0.00014 0.00063 D24 3.14157 0.00000 -0.00016 0.00006 -0.00010 3.14147 D25 3.14055 0.00000 -0.00047 0.00022 -0.00025 3.14030 D26 -0.00184 0.00000 -0.00035 0.00015 -0.00021 -0.00204 D27 -0.00064 -0.00000 -0.00006 0.00002 -0.00004 -0.00068 D28 3.14109 -0.00000 0.00012 -0.00014 -0.00002 3.14108 D29 -3.14144 0.00000 -0.00018 0.00009 -0.00008 -3.14152 D30 0.00029 -0.00000 0.00000 -0.00006 -0.00006 0.00023 D31 -0.00088 -0.00000 0.00017 -0.00007 0.00010 -0.00078 D32 3.14094 -0.00000 0.00018 -0.00014 0.00004 3.14098 D33 3.14057 0.00000 -0.00000 0.00008 0.00008 3.14065 D34 -0.00079 0.00000 0.00000 0.00001 0.00002 -0.00077 D35 3.10442 0.00001 -0.00369 0.00173 -0.00195 3.10247 D36 -0.02142 0.00004 -0.00231 0.00136 -0.00095 -0.02237 D37 -0.03003 0.00002 -0.00216 0.00151 -0.00064 -0.03067 D38 3.12731 0.00005 -0.00078 0.00114 0.00036 3.12767 D39 2.40259 0.00002 -0.00739 -0.00036 -0.00775 2.39484 D40 -1.83569 -0.00007 -0.00661 -0.00118 -0.00779 -1.84348 D41 0.27301 -0.00000 -0.00701 -0.00061 -0.00762 0.26539 D42 -0.75431 -0.00000 -0.00874 0.00002 -0.00871 -0.76303 D43 1.29059 -0.00009 -0.00795 -0.00080 -0.00875 1.28184 D44 -2.88389 -0.00002 -0.00836 -0.00023 -0.00859 -2.89248 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.015790 0.001800 NO RMS Displacement 0.002982 0.001200 NO Predicted change in Energy=-1.875997D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000622 0.013973 -0.000733 2 6 0 0.000621 0.006733 1.505774 3 6 0 1.229636 0.012693 2.212946 4 6 0 1.255133 0.008652 3.609360 5 6 0 0.064162 -0.002357 4.322449 6 6 0 -1.155860 -0.010180 3.664294 7 6 0 -1.161813 -0.005940 2.274933 8 35 0 -2.905864 -0.018503 1.437186 9 1 0 -2.084374 -0.019235 4.217392 10 1 0 0.088695 -0.005568 5.405210 11 1 0 2.203594 0.015931 4.119530 12 7 0 2.410272 0.017805 1.442623 13 6 0 3.721711 0.065406 1.841683 14 6 0 4.726425 -0.000020 0.711156 15 1 0 5.514530 0.727832 0.901310 16 1 0 5.180313 -0.993821 0.706719 17 1 0 4.291085 0.186598 -0.270336 18 8 0 4.080018 0.136583 3.011137 19 1 0 2.276461 -0.026761 0.445337 20 1 0 -1.011204 0.025109 -0.396832 21 1 0 0.514526 0.895295 -0.394713 22 1 0 0.497209 -0.873180 -0.404802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506525 0.000000 3 C 2.532570 1.417957 0.000000 4 C 3.822267 2.449261 1.396653 0.000000 5 C 4.323698 2.817406 2.410095 1.388174 0.000000 6 C 3.842861 2.448865 2.792404 2.411692 1.386248 7 C 2.554881 1.393923 2.392325 2.760895 2.386493 8 Br 3.241773 2.907404 4.207747 4.693930 4.140780 9 H 4.704859 3.420636 3.873175 3.394523 2.151169 10 H 5.406716 3.900450 3.390078 2.141461 1.083044 11 H 4.672808 3.418317 2.140950 1.076988 2.149111 12 N 2.809930 2.410503 1.409725 2.455438 3.714570 13 C 4.153662 3.736681 2.520129 3.035112 4.420005 14 C 4.780372 4.792148 3.805663 4.522116 5.897299 15 H 5.633843 5.593617 4.537856 5.098355 6.476410 16 H 5.325244 5.335616 4.346222 4.983705 6.342831 17 H 4.303630 4.647042 3.945808 4.929575 6.244698 18 O 5.073265 4.350225 2.962624 2.890366 4.226812 19 H 2.320721 2.510995 2.054712 3.324967 4.463951 20 H 1.085492 2.155003 3.439833 4.602839 4.840328 21 H 1.094224 2.159975 2.844336 4.167402 4.822885 22 H 1.094599 2.161284 2.858990 4.179184 4.826258 6 7 8 9 10 6 C 0.000000 7 C 1.389380 0.000000 8 Br 2.832418 1.934862 0.000000 9 H 1.080804 2.150451 2.899033 0.000000 10 H 2.140029 3.370816 4.971193 2.476555 0.000000 11 H 3.390258 3.837836 5.770851 4.289229 2.475123 12 N 4.201654 3.667846 5.316263 5.282287 4.592642 13 C 5.207525 4.903224 6.640437 6.273896 5.089456 14 C 6.581975 6.092355 7.666766 7.660355 6.598690 15 H 7.257606 6.855569 8.470373 8.324533 7.089618 16 H 7.061295 6.607403 8.177474 8.127135 6.998360 17 H 6.722294 6.020761 7.399579 7.799266 7.064618 18 O 5.278501 5.295197 7.162676 6.283237 4.656442 19 H 4.705612 3.894815 5.276393 5.765877 5.420988 20 H 4.063854 2.676187 2.637282 4.737586 5.905455 21 H 4.481697 3.278620 3.986219 5.372351 5.884895 22 H 4.476042 3.268860 3.962865 5.362692 5.888623 11 12 13 14 15 11 H 0.000000 12 N 2.684874 0.000000 13 C 2.737829 1.371636 0.000000 14 C 4.240512 2.428977 1.513877 0.000000 15 H 4.671835 3.230105 2.130097 1.089513 0.000000 16 H 4.639799 3.039419 2.130171 1.092554 1.764556 17 H 4.863915 2.549545 2.190777 1.089805 1.778344 18 O 2.182673 2.293991 1.225182 2.392993 2.618925 19 H 3.675163 1.007210 2.011722 2.464487 3.355952 20 H 5.543693 3.884604 5.235748 5.843685 6.690605 21 H 4.899451 2.782022 3.997026 4.445743 5.167955 22 H 4.916488 2.804754 4.040428 4.460274 5.426112 16 17 18 19 20 16 H 0.000000 17 H 1.771653 0.000000 18 O 2.792634 3.288634 0.000000 19 H 3.071788 2.148585 3.140514 0.000000 20 H 6.371101 5.306255 6.127579 3.394213 0.000000 21 H 5.152813 3.844492 4.988806 2.158770 1.756440 22 H 4.814717 3.941409 5.052206 2.145904 1.755647 21 22 21 H 0.000000 22 H 1.768589 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205324 -1.922697 -0.017710 2 6 0 -0.163055 -0.416851 -0.001591 3 6 0 1.084793 0.256482 0.008477 4 6 0 1.148334 1.651633 0.020984 5 6 0 -0.022792 2.396938 0.024692 6 6 0 -1.260332 1.772346 0.016862 7 6 0 -1.304143 0.383713 0.004386 8 35 0 -3.070437 -0.406104 -0.004821 9 1 0 -2.173457 2.350559 0.020208 10 1 0 0.031236 3.478589 0.034512 11 1 0 2.110385 2.135718 0.025865 12 7 0 2.243969 -0.545785 0.010230 13 6 0 3.566209 -0.182462 -0.022359 14 6 0 4.539019 -1.340381 0.046109 15 1 0 5.339122 -1.167754 -0.672969 16 1 0 4.982845 -1.362810 1.044202 17 1 0 4.078918 -2.308542 -0.150478 18 8 0 3.956967 0.977141 -0.083188 19 1 0 2.082571 -1.539275 0.047630 20 1 0 -1.226177 -2.290954 -0.040934 21 1 0 0.307507 -2.325652 -0.896322 22 1 0 0.272570 -2.345204 0.871814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7144355 0.3125392 0.2652716 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 930.6480729167 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.07D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 8.10D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385176/Gau-300103.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000051 -0.000004 -0.000059 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. Inv3: Mode=1 IEnd= 10716300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 884. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1814 1009. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1273 611. Error on total polarization charges = 0.01896 SCF Done: E(RB3LYP) = -3053.27601171 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000009798 0.000044187 0.000001172 2 6 0.000004302 -0.000015042 -0.000012113 3 6 0.000012812 0.000018932 0.000036835 4 6 -0.000020537 0.000022145 0.000028110 5 6 -0.000014756 0.000008324 -0.000010420 6 6 0.000007882 0.000006600 0.000006831 7 6 -0.000009497 0.000000560 0.000001186 8 35 -0.000007012 -0.000001358 0.000004675 9 1 -0.000001544 -0.000005047 -0.000000190 10 1 -0.000001795 0.000005171 0.000000120 11 1 -0.000016659 -0.000017807 -0.000011872 12 7 0.000115692 0.000075207 -0.000010775 13 6 -0.000121842 -0.000083418 -0.000119263 14 6 -0.000264229 0.000078482 -0.000117010 15 1 0.000038186 -0.000055157 -0.000007528 16 1 0.000095424 0.000060162 0.000080096 17 1 0.000073898 -0.000006108 0.000067544 18 8 0.000104681 -0.000046084 0.000075612 19 1 -0.000012919 -0.000051108 -0.000008855 20 1 0.000006231 -0.000005044 -0.000000392 21 1 -0.000001284 -0.000015924 0.000002003 22 1 0.000003168 -0.000017673 -0.000005766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264229 RMS 0.000056202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107887 RMS 0.000035777 Search for a local minimum. Step number 6 out of a maximum of 112 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 1 2 3 4 5 6 DE= -2.38D-06 DEPred=-1.88D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 3.0851D-01 6.2182D-02 Trust test= 1.27D+00 RLast= 2.07D-02 DXMaxT set to 1.83D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00085 0.00677 0.01463 0.01522 0.01790 Eigenvalues --- 0.01885 0.01982 0.02179 0.02193 0.02197 Eigenvalues --- 0.02243 0.02247 0.02258 0.02361 0.04174 Eigenvalues --- 0.06949 0.07115 0.07118 0.08331 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16066 0.16314 0.16649 0.16703 Eigenvalues --- 0.22081 0.22920 0.23504 0.24905 0.24935 Eigenvalues --- 0.25001 0.25016 0.25259 0.30562 0.31148 Eigenvalues --- 0.31361 0.31691 0.33043 0.34126 0.34465 Eigenvalues --- 0.35319 0.35629 0.35893 0.36110 0.40155 Eigenvalues --- 0.41897 0.43130 0.44944 0.46270 0.46746 Eigenvalues --- 0.47069 0.47699 0.49275 0.62835 0.92912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.86683606D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.89623 -0.24285 0.10693 0.03216 Iteration 1 RMS(Cart)= 0.00746609 RMS(Int)= 0.00007233 Iteration 2 RMS(Cart)= 0.00007504 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84692 0.00000 -0.00001 0.00004 0.00003 2.84695 R2 2.05128 -0.00001 -0.00002 0.00000 -0.00002 2.05127 R3 2.06778 -0.00001 -0.00001 -0.00001 -0.00003 2.06776 R4 2.06849 0.00002 0.00004 0.00000 0.00004 2.06854 R5 2.67955 0.00000 -0.00023 0.00022 -0.00002 2.67954 R6 2.63413 0.00002 0.00007 -0.00002 0.00005 2.63418 R7 2.63929 0.00001 0.00027 -0.00019 0.00008 2.63937 R8 2.66399 0.00005 0.00025 -0.00024 0.00002 2.66401 R9 2.62327 0.00001 0.00007 -0.00008 -0.00001 2.62326 R10 2.03521 -0.00002 -0.00022 0.00017 -0.00005 2.03516 R11 2.61963 -0.00001 0.00001 0.00001 0.00002 2.61964 R12 2.04666 0.00000 0.00000 -0.00000 -0.00000 2.04666 R13 2.62555 -0.00000 -0.00007 0.00003 -0.00004 2.62550 R14 2.04242 0.00000 0.00001 -0.00001 0.00000 2.04242 R15 3.65636 0.00000 0.00006 -0.00002 0.00005 3.65641 R16 2.59202 -0.00008 0.00043 -0.00033 0.00010 2.59212 R17 1.90335 0.00001 -0.00002 -0.00003 -0.00005 1.90330 R18 2.86081 -0.00006 0.00021 -0.00024 -0.00003 2.86079 R19 2.31526 0.00010 -0.00006 -0.00002 -0.00007 2.31519 R20 2.05888 -0.00001 0.00022 0.00012 0.00033 2.05921 R21 2.06463 -0.00002 0.00010 -0.00022 -0.00012 2.06451 R22 2.05943 -0.00009 0.00024 -0.00031 -0.00007 2.05936 A1 1.94520 0.00000 0.00008 -0.00005 0.00002 1.94522 A2 1.94285 0.00001 -0.00003 0.00008 0.00005 1.94290 A3 1.94429 -0.00000 -0.00010 0.00004 -0.00006 1.94423 A4 1.87408 0.00000 0.00001 -0.00011 -0.00010 1.87397 A5 1.87238 -0.00000 0.00019 -0.00008 0.00011 1.87249 A6 1.88153 -0.00000 -0.00014 0.00013 -0.00002 1.88151 A7 2.09372 -0.00003 -0.00062 0.00049 -0.00013 2.09359 A8 2.15453 0.00002 0.00037 -0.00030 0.00007 2.15460 A9 2.03494 0.00001 0.00026 -0.00019 0.00006 2.03500 A10 2.11116 -0.00001 -0.00024 0.00017 -0.00007 2.11109 A11 2.04136 -0.00009 -0.00135 0.00103 -0.00031 2.04105 A12 2.13065 0.00011 0.00159 -0.00120 0.00039 2.13104 A13 2.09204 -0.00000 0.00002 -0.00001 0.00000 2.09205 A14 2.08252 -0.00000 0.00012 -0.00008 0.00004 2.08255 A15 2.10863 0.00000 -0.00014 0.00009 -0.00004 2.10858 A16 2.10740 0.00001 0.00010 -0.00005 0.00004 2.10745 A17 2.08765 -0.00000 -0.00001 -0.00001 -0.00001 2.08763 A18 2.08814 -0.00001 -0.00009 0.00006 -0.00003 2.08811 A19 2.06977 0.00000 -0.00010 0.00008 -0.00003 2.06974 A20 2.10966 0.00000 0.00007 -0.00006 0.00001 2.10967 A21 2.10375 -0.00000 0.00004 -0.00002 0.00002 2.10377 A22 2.15106 -0.00001 -0.00003 0.00002 -0.00001 2.15104 A23 2.10928 0.00002 0.00008 -0.00004 0.00003 2.10931 A24 2.02285 -0.00001 -0.00005 0.00003 -0.00002 2.02283 A25 2.26775 0.00009 0.00155 -0.00127 0.00027 2.26802 A26 2.01488 -0.00006 -0.00090 0.00072 -0.00018 2.01470 A27 2.00053 -0.00003 -0.00066 0.00055 -0.00012 2.00041 A28 1.99959 -0.00002 -0.00019 0.00051 0.00033 1.99993 A29 2.16438 0.00010 0.00079 -0.00046 0.00034 2.16472 A30 2.11908 -0.00008 -0.00062 -0.00004 -0.00066 2.11843 A31 1.89744 0.00002 -0.00002 -0.00007 -0.00009 1.89735 A32 1.89448 -0.00001 -0.00076 -0.00000 -0.00076 1.89372 A33 1.98236 0.00008 0.00097 0.00016 0.00114 1.98349 A34 1.88375 -0.00009 0.00007 -0.00054 -0.00047 1.88328 A35 1.90895 -0.00003 -0.00060 -0.00005 -0.00065 1.90830 A36 1.89448 0.00003 0.00030 0.00046 0.00076 1.89524 D1 -3.12484 -0.00000 0.00220 0.00080 0.00300 -3.12184 D2 0.01686 -0.00000 0.00237 0.00074 0.00312 0.01997 D3 -1.03300 0.00001 0.00224 0.00067 0.00292 -1.03008 D4 2.10869 0.00001 0.00241 0.00062 0.00303 2.11172 D5 1.06769 0.00000 0.00197 0.00091 0.00289 1.07058 D6 -2.07380 0.00000 0.00215 0.00086 0.00300 -2.07080 D7 3.13952 -0.00000 -0.00027 -0.00030 -0.00057 3.13895 D8 -0.00604 0.00001 -0.00046 0.00019 -0.00027 -0.00631 D9 -0.00217 0.00000 -0.00043 -0.00025 -0.00068 -0.00285 D10 3.13546 0.00001 -0.00062 0.00024 -0.00038 3.13508 D11 -3.13953 0.00000 -0.00010 0.00020 0.00011 -3.13942 D12 0.00189 0.00000 0.00004 0.00012 0.00016 0.00204 D13 0.00216 0.00000 0.00007 0.00015 0.00022 0.00238 D14 -3.13961 0.00000 0.00020 0.00007 0.00027 -3.13934 D15 0.00084 -0.00000 0.00053 0.00016 0.00069 0.00153 D16 -3.13885 -0.00001 0.00076 -0.00007 0.00069 -3.13816 D17 -3.13657 -0.00001 0.00074 -0.00037 0.00037 -3.13620 D18 0.00691 -0.00001 0.00096 -0.00059 0.00038 0.00729 D19 3.10223 0.00001 0.00389 0.00166 0.00555 3.10778 D20 -0.04787 0.00001 0.00130 0.00091 0.00221 -0.04566 D21 -0.04338 0.00001 0.00370 0.00216 0.00586 -0.03752 D22 3.08970 0.00001 0.00110 0.00141 0.00252 3.09222 D23 0.00063 0.00000 -0.00026 0.00005 -0.00021 0.00043 D24 3.14147 0.00000 -0.00019 -0.00001 -0.00020 3.14127 D25 3.14030 0.00001 -0.00049 0.00028 -0.00021 3.14009 D26 -0.00204 0.00000 -0.00042 0.00022 -0.00021 -0.00225 D27 -0.00068 -0.00000 -0.00010 -0.00016 -0.00025 -0.00093 D28 3.14108 -0.00001 -0.00008 -0.00009 -0.00017 3.14091 D29 -3.14152 0.00000 -0.00016 -0.00009 -0.00026 3.14141 D30 0.00023 -0.00000 -0.00015 -0.00002 -0.00017 0.00007 D31 -0.00078 -0.00000 0.00019 0.00005 0.00024 -0.00054 D32 3.14098 -0.00000 0.00006 0.00013 0.00019 3.14118 D33 3.14065 0.00000 0.00017 -0.00002 0.00016 3.14081 D34 -0.00077 0.00000 0.00005 0.00006 0.00011 -0.00067 D35 3.10247 0.00006 -0.00253 0.00162 -0.00091 3.10156 D36 -0.02237 0.00004 -0.00270 0.00091 -0.00179 -0.02416 D37 -0.03067 0.00007 0.00005 0.00236 0.00241 -0.02827 D38 3.12767 0.00004 -0.00013 0.00165 0.00153 3.12920 D39 2.39484 0.00001 -0.01651 -0.00947 -0.02597 2.36886 D40 -1.84348 -0.00010 -0.01685 -0.01016 -0.02701 -1.87048 D41 0.26539 -0.00002 -0.01637 -0.00947 -0.02584 0.23954 D42 -0.76303 0.00004 -0.01633 -0.00878 -0.02511 -0.78814 D43 1.28184 -0.00007 -0.01667 -0.00947 -0.02614 1.25570 D44 -2.89248 0.00001 -0.01619 -0.00878 -0.02498 -2.91746 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.040857 0.001800 NO RMS Displacement 0.007466 0.001200 NO Predicted change in Energy=-1.902997D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000266 0.016428 -0.000529 2 6 0 0.000614 0.007957 1.505986 3 6 0 1.229540 0.013872 2.213294 4 6 0 1.254778 0.009387 3.609754 5 6 0 0.063692 -0.002854 4.322614 6 6 0 -1.156240 -0.011234 3.664281 7 6 0 -1.161970 -0.005984 2.274946 8 35 0 -2.905915 -0.019083 1.436931 9 1 0 -2.084828 -0.021402 4.217237 10 1 0 0.088044 -0.006594 5.405378 11 1 0 2.203092 0.017293 4.120128 12 7 0 2.410027 0.019783 1.442731 13 6 0 3.721838 0.061703 1.841392 14 6 0 4.726202 -0.001795 0.710463 15 1 0 5.502545 0.741425 0.890286 16 1 0 5.196614 -0.987780 0.719515 17 1 0 4.287897 0.164978 -0.273238 18 8 0 4.081262 0.127601 3.010772 19 1 0 2.275791 -0.022238 0.445420 20 1 0 -1.010707 0.030480 -0.396868 21 1 0 0.517142 0.896759 -0.393719 22 1 0 0.495502 -0.871656 -0.405153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506539 0.000000 3 C 2.532478 1.417949 0.000000 4 C 3.822215 2.449239 1.396695 0.000000 5 C 4.323660 2.817356 2.410127 1.388167 0.000000 6 C 3.842900 2.448861 2.792480 2.411723 1.386256 7 C 2.554965 1.393949 2.392387 2.760909 2.386462 8 Br 3.241967 2.907475 4.207828 4.693969 4.140773 9 H 4.704931 3.420645 3.873250 3.394548 2.151183 10 H 5.406677 3.900399 3.390108 2.141446 1.083044 11 H 4.672751 3.418294 2.140988 1.076960 2.149056 12 N 2.809363 2.410273 1.409735 2.455748 3.714772 13 C 4.153166 3.736696 2.520347 3.035824 4.420709 14 C 4.779680 4.792091 3.805968 4.522919 5.898020 15 H 5.621397 5.584649 4.531915 5.096558 6.474253 16 H 5.341766 5.348687 4.355727 4.988576 6.348173 17 H 4.299392 4.644468 3.944518 4.929670 6.244512 18 O 5.073378 4.350907 2.963313 2.891672 4.228336 19 H 2.319655 2.510407 2.054586 3.325128 4.463899 20 H 1.085483 2.155025 3.439758 4.602813 4.840347 21 H 1.094209 2.160012 2.843153 4.166453 4.822730 22 H 1.094622 2.161269 2.859936 4.179977 4.826288 6 7 8 9 10 6 C 0.000000 7 C 1.389357 0.000000 8 Br 2.832405 1.934887 0.000000 9 H 1.080805 2.150442 2.899016 0.000000 10 H 2.140019 3.370777 4.971169 2.476544 0.000000 11 H 3.390240 3.837822 5.770860 4.289195 2.475049 12 N 4.201727 3.667752 5.316087 5.282358 4.592915 13 C 5.208061 4.903482 6.640575 6.274466 5.090297 14 C 6.582420 6.092470 7.666633 7.660808 6.599603 15 H 7.252652 6.847749 8.460461 8.319780 7.089599 16 H 7.069940 6.619281 8.191706 8.135561 7.001252 17 H 6.721141 6.018597 7.396586 7.798123 7.065046 18 O 5.279941 5.296297 7.163738 6.284778 4.658105 19 H 4.705319 3.894307 5.275716 5.765553 5.421039 20 H 4.063971 2.676341 2.637629 4.737762 5.905480 21 H 4.482413 3.279655 3.988404 5.373470 5.884700 22 H 4.475363 3.267955 3.961034 5.361671 5.888686 11 12 13 14 15 11 H 0.000000 12 N 2.685383 0.000000 13 C 2.738831 1.371691 0.000000 14 C 4.241728 2.429269 1.513862 0.000000 15 H 4.673610 3.223295 2.130150 1.089688 0.000000 16 H 4.640637 3.050130 2.129551 1.092491 1.764343 17 H 4.865170 2.547945 2.191518 1.089768 1.778047 18 O 2.184115 2.294211 1.225143 2.392511 2.625506 19 H 3.675639 1.007181 2.011675 2.464788 3.345598 20 H 5.543639 3.884027 5.235244 5.842889 6.677175 21 H 4.898030 2.779325 3.995387 4.443287 5.150441 22 H 4.917749 2.806198 4.040715 4.460951 5.417627 16 17 18 19 20 16 H 0.000000 17 H 1.772055 0.000000 18 O 2.781716 3.290717 0.000000 19 H 3.088464 2.144781 3.140574 0.000000 20 H 6.388584 5.301752 6.127773 3.393126 0.000000 21 H 5.166066 3.842995 4.988498 2.154427 1.756352 22 H 4.835165 3.933735 5.052201 2.148119 1.755729 21 22 21 H 0.000000 22 H 1.768585 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204860 -1.922429 -0.019412 2 6 0 -0.163017 -0.416560 -0.003144 3 6 0 1.084725 0.256967 0.006034 4 6 0 1.147955 1.652179 0.017974 5 6 0 -0.023330 2.397211 0.022816 6 6 0 -1.260770 1.772384 0.016439 7 6 0 -1.304299 0.383765 0.003953 8 35 0 -3.070474 -0.406398 -0.003510 9 1 0 -2.174003 2.350419 0.020825 10 1 0 0.030475 3.478875 0.032380 11 1 0 2.109854 2.136514 0.021532 12 7 0 2.243783 -0.545488 0.007124 13 6 0 3.566306 -0.182575 -0.020525 14 6 0 4.538841 -1.340792 0.046468 15 1 0 5.326779 -1.178573 -0.688556 16 1 0 4.999994 -1.349428 1.036821 17 1 0 4.075493 -2.311334 -0.129460 18 8 0 3.958061 0.976869 -0.077029 19 1 0 2.082035 -1.538959 0.042737 20 1 0 -1.225546 -2.290971 -0.044916 21 1 0 0.309934 -2.325262 -0.896912 22 1 0 0.271292 -2.344792 0.871143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7142763 0.3125149 0.2652445 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 930.6233894380 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.06D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 8.09D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385176/Gau-300103.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000127 -0.000027 -0.000021 Ang= 0.02 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. Inv3: Mode=1 IEnd= 10693632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1281. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1518 201. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 907 294. Error on total polarization charges = 0.01896 SCF Done: E(RB3LYP) = -3053.27601523 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000007675 0.000023237 0.000006565 2 6 -0.000016795 -0.000018162 -0.000012493 3 6 -0.000017339 0.000055253 0.000050285 4 6 0.000011983 0.000035267 -0.000034299 5 6 -0.000018556 0.000006381 -0.000001639 6 6 0.000022279 0.000004228 0.000013360 7 6 -0.000004181 0.000008701 -0.000028673 8 35 0.000008288 -0.000002172 0.000000983 9 1 0.000000279 -0.000001830 0.000000344 10 1 0.000000665 0.000008288 -0.000000339 11 1 0.000023606 -0.000035017 -0.000003484 12 7 0.000196398 0.000022916 0.000063353 13 6 -0.000174237 -0.000091767 -0.000217128 14 6 -0.000224255 0.000064985 -0.000118190 15 1 0.000032587 -0.000070789 0.000005256 16 1 0.000094947 0.000093418 0.000052021 17 1 0.000058744 -0.000003779 0.000080156 18 8 0.000031243 -0.000030420 0.000152578 19 1 0.000000161 -0.000047652 -0.000002707 20 1 -0.000002016 -0.000009850 -0.000001902 21 1 -0.000012809 -0.000002543 -0.000000849 22 1 -0.000003317 -0.000008690 -0.000003197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224255 RMS 0.000064618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187275 RMS 0.000039881 Search for a local minimum. Step number 7 out of a maximum of 112 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 1 2 3 4 5 6 7 DE= -3.52D-06 DEPred=-1.90D-06 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 6.45D-02 DXNew= 3.0851D-01 1.9347D-01 Trust test= 1.85D+00 RLast= 6.45D-02 DXMaxT set to 1.93D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00029 0.00687 0.01463 0.01521 0.01810 Eigenvalues --- 0.01885 0.01984 0.02173 0.02193 0.02197 Eigenvalues --- 0.02244 0.02247 0.02258 0.02598 0.04490 Eigenvalues --- 0.06941 0.07117 0.07117 0.07999 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16011 0.16188 0.16313 0.16661 0.16765 Eigenvalues --- 0.22082 0.22909 0.23513 0.24901 0.24925 Eigenvalues --- 0.25001 0.25012 0.25372 0.30581 0.31172 Eigenvalues --- 0.31584 0.31694 0.33288 0.34111 0.34456 Eigenvalues --- 0.35318 0.35630 0.35893 0.36130 0.40317 Eigenvalues --- 0.41994 0.43211 0.44942 0.46297 0.46751 Eigenvalues --- 0.47067 0.47731 0.49308 0.69225 0.93960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-8.03531847D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.79122 -0.53505 -1.35813 0.10196 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01597018 RMS(Int)= 0.00033343 Iteration 2 RMS(Cart)= 0.00034649 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84695 -0.00000 0.00003 0.00000 0.00004 2.84698 R2 2.05127 0.00000 -0.00005 0.00003 -0.00001 2.05125 R3 2.06776 -0.00001 -0.00006 0.00002 -0.00004 2.06771 R4 2.06854 0.00001 0.00010 -0.00003 0.00006 2.06860 R5 2.67954 0.00004 -0.00021 0.00022 0.00000 2.67954 R6 2.63418 -0.00002 0.00015 -0.00011 0.00004 2.63422 R7 2.63937 -0.00004 0.00033 -0.00023 0.00010 2.63947 R8 2.66401 0.00000 0.00024 -0.00023 0.00001 2.66402 R9 2.62326 0.00000 0.00003 -0.00005 -0.00002 2.62323 R10 2.03516 0.00002 -0.00027 0.00022 -0.00005 2.03511 R11 2.61964 -0.00001 0.00003 -0.00000 0.00003 2.61967 R12 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04666 R13 2.62550 0.00001 -0.00012 0.00006 -0.00006 2.62544 R14 2.04242 -0.00000 0.00001 -0.00001 -0.00000 2.04242 R15 3.65641 -0.00001 0.00014 -0.00012 0.00002 3.65643 R16 2.59212 -0.00019 0.00048 -0.00040 0.00007 2.59220 R17 1.90330 0.00000 -0.00009 -0.00005 -0.00014 1.90316 R18 2.86079 -0.00004 -0.00001 0.00010 0.00009 2.86088 R19 2.31519 0.00015 -0.00017 0.00008 -0.00008 2.31510 R20 2.05921 -0.00002 0.00071 -0.00007 0.00064 2.05985 R21 2.06451 -0.00004 -0.00019 -0.00013 -0.00032 2.06419 R22 2.05936 -0.00010 -0.00004 -0.00006 -0.00010 2.05926 A1 1.94522 -0.00000 0.00011 -0.00012 -0.00001 1.94521 A2 1.94290 0.00001 0.00005 0.00008 0.00013 1.94303 A3 1.94423 -0.00000 -0.00018 0.00008 -0.00010 1.94413 A4 1.87397 -0.00000 -0.00016 -0.00011 -0.00027 1.87370 A5 1.87249 -0.00001 0.00033 -0.00009 0.00024 1.87272 A6 1.88151 0.00000 -0.00015 0.00017 0.00002 1.88154 A7 2.09359 0.00005 -0.00074 0.00069 -0.00005 2.09354 A8 2.15460 -0.00003 0.00044 -0.00045 -0.00001 2.15459 A9 2.03500 -0.00002 0.00031 -0.00025 0.00006 2.03506 A10 2.11109 0.00002 -0.00030 0.00021 -0.00009 2.11100 A11 2.04105 0.00007 -0.00163 0.00135 -0.00027 2.04078 A12 2.13104 -0.00009 0.00193 -0.00156 0.00036 2.13140 A13 2.09205 -0.00000 0.00001 -0.00001 0.00001 2.09205 A14 2.08255 -0.00001 0.00016 -0.00013 0.00003 2.08258 A15 2.10858 0.00001 -0.00017 0.00014 -0.00003 2.10855 A16 2.10745 -0.00000 0.00015 -0.00010 0.00005 2.10750 A17 2.08763 0.00000 -0.00003 0.00002 -0.00001 2.08762 A18 2.08811 0.00000 -0.00012 0.00008 -0.00004 2.08807 A19 2.06974 0.00001 -0.00012 0.00008 -0.00004 2.06971 A20 2.10967 -0.00000 0.00006 -0.00006 0.00001 2.10968 A21 2.10377 -0.00000 0.00005 -0.00002 0.00003 2.10380 A22 2.15104 -0.00000 -0.00006 0.00006 0.00001 2.15105 A23 2.10931 -0.00000 0.00015 -0.00017 -0.00002 2.10929 A24 2.02283 0.00001 -0.00009 0.00011 0.00002 2.02284 A25 2.26802 -0.00007 0.00172 -0.00156 0.00015 2.26817 A26 2.01470 0.00004 -0.00103 0.00092 -0.00012 2.01457 A27 2.00041 0.00004 -0.00074 0.00066 -0.00009 2.00032 A28 1.99993 0.00005 0.00037 0.00058 0.00095 2.00088 A29 2.16472 -0.00004 0.00131 -0.00109 0.00022 2.16494 A30 2.11843 -0.00001 -0.00168 0.00054 -0.00113 2.11729 A31 1.89735 0.00001 -0.00019 -0.00014 -0.00034 1.89701 A32 1.89372 0.00004 -0.00168 0.00038 -0.00130 1.89241 A33 1.98349 0.00004 0.00243 -0.00005 0.00238 1.98587 A34 1.88328 -0.00011 -0.00079 -0.00028 -0.00107 1.88221 A35 1.90830 -0.00001 -0.00145 0.00004 -0.00141 1.90689 A36 1.89524 0.00002 0.00153 0.00004 0.00157 1.89680 D1 -3.12184 -0.00001 0.00658 -0.00108 0.00550 -3.11634 D2 0.01997 -0.00001 0.00689 -0.00110 0.00579 0.02576 D3 -1.03008 -0.00001 0.00648 -0.00125 0.00523 -1.02485 D4 2.11172 -0.00001 0.00679 -0.00127 0.00552 2.11724 D5 1.07058 0.00000 0.00621 -0.00093 0.00528 1.07586 D6 -2.07080 0.00000 0.00652 -0.00095 0.00557 -2.06523 D7 3.13895 0.00000 -0.00114 0.00015 -0.00099 3.13795 D8 -0.00631 0.00001 -0.00070 0.00022 -0.00047 -0.00678 D9 -0.00285 0.00000 -0.00143 0.00017 -0.00126 -0.00411 D10 3.13508 0.00001 -0.00098 0.00024 -0.00074 3.13434 D11 -3.13942 0.00000 0.00011 0.00006 0.00017 -3.13925 D12 0.00204 0.00000 0.00029 0.00002 0.00031 0.00235 D13 0.00238 0.00000 0.00041 0.00004 0.00045 0.00283 D14 -3.13934 0.00000 0.00058 0.00001 0.00059 -3.13875 D15 0.00153 -0.00001 0.00150 -0.00025 0.00125 0.00278 D16 -3.13816 -0.00002 0.00161 -0.00053 0.00108 -3.13708 D17 -3.13620 -0.00001 0.00104 -0.00033 0.00071 -3.13550 D18 0.00729 -0.00002 0.00115 -0.00061 0.00054 0.00783 D19 3.10778 -0.00000 0.01207 -0.00050 0.01158 3.11936 D20 -0.04566 0.00002 0.00463 0.00082 0.00545 -0.04021 D21 -0.03752 0.00000 0.01252 -0.00042 0.01210 -0.02542 D22 3.09222 0.00002 0.00508 0.00090 0.00598 3.09820 D23 0.00043 0.00001 -0.00051 0.00013 -0.00038 0.00005 D24 3.14127 0.00000 -0.00046 0.00012 -0.00034 3.14093 D25 3.14009 0.00001 -0.00062 0.00041 -0.00021 3.13988 D26 -0.00225 0.00001 -0.00058 0.00040 -0.00017 -0.00242 D27 -0.00093 -0.00000 -0.00049 0.00007 -0.00042 -0.00136 D28 3.14091 -0.00000 -0.00033 0.00002 -0.00031 3.14060 D29 3.14141 0.00000 -0.00054 0.00008 -0.00046 3.14095 D30 0.00007 -0.00000 -0.00037 0.00003 -0.00034 -0.00028 D31 -0.00054 -0.00000 0.00054 -0.00016 0.00038 -0.00016 D32 3.14118 -0.00000 0.00037 -0.00013 0.00025 3.14142 D33 3.14081 -0.00000 0.00037 -0.00011 0.00027 3.14107 D34 -0.00067 -0.00000 0.00021 -0.00008 0.00013 -0.00054 D35 3.10156 0.00010 -0.00381 0.00340 -0.00040 3.10115 D36 -0.02416 0.00006 -0.00393 0.00116 -0.00277 -0.02693 D37 -0.02827 0.00008 0.00359 0.00209 0.00568 -0.02258 D38 3.12920 0.00004 0.00347 -0.00015 0.00332 3.13252 D39 2.36886 0.00000 -0.05506 -0.00119 -0.05624 2.31262 D40 -1.87048 -0.00010 -0.05703 -0.00139 -0.05841 -1.92890 D41 0.23954 -0.00002 -0.05469 -0.00110 -0.05580 0.18375 D42 -0.78814 0.00005 -0.05491 0.00097 -0.05394 -0.84208 D43 1.25570 -0.00005 -0.05688 0.00077 -0.05611 1.19959 D44 -2.91746 0.00002 -0.05455 0.00106 -0.05349 -2.97095 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.085858 0.001800 NO RMS Displacement 0.015970 0.001200 NO Predicted change in Energy=-3.688916D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000509 0.021209 -0.000390 2 6 0 0.000333 0.010462 1.506129 3 6 0 1.229272 0.015974 2.213423 4 6 0 1.254411 0.010580 3.609933 5 6 0 0.063303 -0.003685 4.322694 6 6 0 -1.156620 -0.012752 3.664322 7 6 0 -1.162287 -0.005605 2.275027 8 35 0 -2.906174 -0.019400 1.436875 9 1 0 -2.085207 -0.024782 4.217243 10 1 0 0.087598 -0.008446 5.405454 11 1 0 2.202641 0.019214 4.120397 12 7 0 2.409538 0.023091 1.442521 13 6 0 3.721798 0.052801 1.840936 14 6 0 4.726352 -0.005036 0.709807 15 1 0 5.475776 0.770488 0.868191 16 1 0 5.232629 -0.972242 0.746758 17 1 0 4.283477 0.119544 -0.278029 18 8 0 4.082362 0.106713 3.010533 19 1 0 2.274769 -0.012919 0.445121 20 1 0 -1.010869 0.040870 -0.396682 21 1 0 0.520984 0.899635 -0.392380 22 1 0 0.491079 -0.868666 -0.406264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506558 0.000000 3 C 2.532461 1.417952 0.000000 4 C 3.822221 2.449226 1.396747 0.000000 5 C 4.323627 2.817305 2.410165 1.388154 0.000000 6 C 3.842898 2.448853 2.792564 2.411758 1.386271 7 C 2.554990 1.393969 2.392450 2.760918 2.386422 8 Br 3.241955 2.907485 4.207872 4.693990 4.140771 9 H 4.704945 3.420651 3.873335 3.394573 2.151199 10 H 5.406644 3.900348 3.390144 2.141427 1.083043 11 H 4.672768 3.418280 2.141030 1.076934 2.149003 12 N 2.808972 2.410078 1.409740 2.456043 3.714960 13 C 4.152957 3.736736 2.520474 3.036302 4.421188 14 C 4.779988 4.792664 3.806688 4.523864 5.898897 15 H 5.595136 5.564628 4.517935 5.090631 6.467441 16 H 5.378746 5.377664 4.376590 4.998992 6.359823 17 H 4.294099 4.641168 3.942870 4.929843 6.244333 18 O 5.073737 4.351490 2.963738 2.892374 4.229278 19 H 2.318736 2.509850 2.054456 3.325314 4.463881 20 H 1.085477 2.155027 3.439694 4.602758 4.840283 21 H 1.094186 2.160102 2.841256 4.164954 4.822591 22 H 1.094655 2.161237 2.861865 4.181577 4.826409 6 7 8 9 10 6 C 0.000000 7 C 1.389325 0.000000 8 Br 2.832402 1.934898 0.000000 9 H 1.080804 2.150430 2.899044 0.000000 10 H 2.140009 3.370726 4.971158 2.476529 0.000000 11 H 3.390230 3.837805 5.770855 4.289167 2.474983 12 N 4.201805 3.667673 5.315884 5.282433 4.593173 13 C 5.208455 4.903686 6.640669 6.274883 5.090869 14 C 6.583205 6.093110 7.667091 7.661581 6.600542 15 H 7.240200 6.829743 8.438270 8.307650 7.087027 16 H 7.089098 6.645671 8.223398 8.154303 7.007402 17 H 6.719694 6.015821 7.392650 7.796693 7.065674 18 O 5.280971 5.297163 7.164631 6.285885 4.659082 19 H 4.705071 3.893837 5.275016 5.765278 5.421129 20 H 4.063973 2.676401 2.637755 4.737807 5.905409 21 H 4.483708 3.281451 3.992018 5.375444 5.884498 22 H 4.474056 3.266163 3.957240 5.359683 5.888874 11 12 13 14 15 11 H 0.000000 12 N 2.685860 0.000000 13 C 2.739509 1.371731 0.000000 14 C 4.242857 2.430080 1.513912 0.000000 15 H 4.674898 3.207846 2.130198 1.090027 0.000000 16 H 4.641686 3.073209 2.128509 1.092322 1.763796 17 H 4.866836 2.545828 2.193160 1.089714 1.777393 18 O 2.184675 2.294340 1.225100 2.391768 2.640422 19 H 3.676124 1.007107 2.011594 2.465842 3.322523 20 H 5.543565 3.883576 5.234999 5.843126 6.648970 21 H 4.895740 2.775217 3.993751 4.440537 5.114263 22 H 4.920206 2.809576 4.041850 4.464191 5.399839 16 17 18 19 20 16 H 0.000000 17 H 1.772871 0.000000 18 O 2.758973 3.294731 0.000000 19 H 3.124134 2.139018 3.140548 0.000000 20 H 6.427683 5.296259 6.128169 3.392189 0.000000 21 H 5.196264 3.844213 4.989185 2.147075 1.756151 22 H 4.880827 3.921133 5.052047 2.153766 1.755903 21 22 21 H 0.000000 22 H 1.768609 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204805 -1.922253 -0.022324 2 6 0 -0.163106 -0.416359 -0.006189 3 6 0 1.084608 0.257248 0.001075 4 6 0 1.147650 1.652531 0.011667 5 6 0 -0.023722 2.397387 0.018544 6 6 0 -1.261123 1.772427 0.015086 7 6 0 -1.304490 0.383833 0.002929 8 35 0 -3.070569 -0.406599 -0.000814 9 1 0 -2.174405 2.350367 0.021346 10 1 0 0.029954 3.479064 0.027376 11 1 0 2.109444 2.137031 0.012765 12 7 0 2.243501 -0.545456 0.001047 13 6 0 3.566310 -0.182798 -0.016295 14 6 0 4.539224 -1.341030 0.045877 15 1 0 5.299189 -1.200503 -0.722799 16 1 0 5.038142 -1.321103 1.017397 17 1 0 4.070728 -2.316026 -0.085920 18 8 0 3.958974 0.976729 -0.063019 19 1 0 2.081373 -1.538934 0.032369 20 1 0 -1.225362 -2.290838 -0.051826 21 1 0 0.313229 -2.325347 -0.897766 22 1 0 0.268047 -2.344326 0.870164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7143179 0.3124768 0.2652067 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 930.5981530012 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.04D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 8.09D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385176/Gau-300103.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000264 -0.000065 -0.000017 Ang= 0.03 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. Inv3: Mode=1 IEnd= 10670988. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1284 560. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1369 655. Error on total polarization charges = 0.01896 SCF Done: E(RB3LYP) = -3053.27601999 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000017234 -0.000009090 0.000010429 2 6 -0.000026762 -0.000025455 -0.000016857 3 6 -0.000063574 0.000111680 0.000074100 4 6 0.000043878 0.000052304 -0.000093338 5 6 -0.000034300 0.000007693 0.000004839 6 6 0.000042437 -0.000002822 0.000029019 7 6 -0.000001688 0.000027978 -0.000062603 8 35 0.000014670 -0.000001979 0.000002294 9 1 0.000001118 0.000003715 0.000000471 10 1 0.000003676 0.000012672 -0.000000843 11 1 0.000057614 -0.000063606 -0.000000188 12 7 0.000321298 -0.000082880 0.000135707 13 6 -0.000268990 -0.000097949 -0.000363762 14 6 -0.000158713 0.000029674 -0.000083343 15 1 0.000035240 -0.000072421 0.000028598 16 1 0.000078928 0.000144779 -0.000000371 17 1 -0.000002147 -0.000016519 0.000132019 18 8 -0.000001810 0.000000302 0.000243207 19 1 0.000013977 -0.000023530 -0.000032423 20 1 -0.000007152 -0.000021620 -0.000003649 21 1 -0.000025120 0.000015663 -0.000004571 22 1 -0.000005346 0.000011411 0.000001264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363762 RMS 0.000090826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316564 RMS 0.000070544 Search for a local minimum. Step number 8 out of a maximum of 112 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 1 2 3 4 5 6 7 8 DE= -4.77D-06 DEPred=-3.69D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 3.2537D-01 4.1580D-01 Trust test= 1.29D+00 RLast= 1.39D-01 DXMaxT set to 3.25D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00014 0.00706 0.01463 0.01526 0.01830 Eigenvalues --- 0.01884 0.01983 0.02110 0.02192 0.02197 Eigenvalues --- 0.02240 0.02245 0.02258 0.02308 0.04631 Eigenvalues --- 0.06882 0.07112 0.07118 0.07359 0.15991 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16048 0.16322 0.16659 0.17683 Eigenvalues --- 0.22084 0.22908 0.23522 0.24912 0.24987 Eigenvalues --- 0.25001 0.25049 0.25477 0.30598 0.31177 Eigenvalues --- 0.31692 0.31785 0.33089 0.34127 0.34454 Eigenvalues --- 0.35318 0.35630 0.35893 0.36137 0.40384 Eigenvalues --- 0.42007 0.43230 0.44942 0.46352 0.46763 Eigenvalues --- 0.47068 0.47747 0.49339 0.68464 0.93349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-8.11734515D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.53120 -1.53120 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02462621 RMS(Int)= 0.00079638 Iteration 2 RMS(Cart)= 0.00083502 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84698 -0.00000 0.00005 -0.00002 0.00003 2.84702 R2 2.05125 0.00001 -0.00002 0.00002 -0.00000 2.05125 R3 2.06771 0.00000 -0.00007 0.00002 -0.00005 2.06767 R4 2.06860 -0.00001 0.00010 -0.00005 0.00005 2.06864 R5 2.67954 0.00007 0.00001 0.00006 0.00006 2.67960 R6 2.63422 -0.00004 0.00006 -0.00004 0.00001 2.63423 R7 2.63947 -0.00010 0.00015 -0.00014 0.00002 2.63948 R8 2.66402 -0.00002 0.00002 0.00005 0.00007 2.66409 R9 2.62323 -0.00000 -0.00004 0.00002 -0.00001 2.62322 R10 2.03511 0.00005 -0.00008 0.00006 -0.00001 2.03510 R11 2.61967 -0.00002 0.00004 -0.00005 -0.00001 2.61966 R12 2.04666 -0.00000 -0.00000 -0.00000 -0.00000 2.04665 R13 2.62544 0.00004 -0.00009 0.00007 -0.00002 2.62542 R14 2.04242 -0.00000 -0.00000 0.00000 0.00000 2.04242 R15 3.65643 -0.00001 0.00003 -0.00006 -0.00003 3.65640 R16 2.59220 -0.00032 0.00011 -0.00048 -0.00037 2.59183 R17 1.90316 0.00003 -0.00021 0.00011 -0.00011 1.90305 R18 2.86088 -0.00009 0.00014 -0.00023 -0.00009 2.86079 R19 2.31510 0.00023 -0.00013 0.00026 0.00013 2.31523 R20 2.05985 -0.00002 0.00098 -0.00008 0.00090 2.06076 R21 2.06419 -0.00009 -0.00049 -0.00020 -0.00068 2.06351 R22 2.05926 -0.00012 -0.00015 -0.00022 -0.00037 2.05889 A1 1.94521 -0.00001 -0.00002 -0.00005 -0.00007 1.94514 A2 1.94303 0.00001 0.00020 0.00005 0.00025 1.94328 A3 1.94413 0.00001 -0.00016 0.00003 -0.00013 1.94400 A4 1.87370 -0.00001 -0.00042 -0.00002 -0.00044 1.87325 A5 1.87272 -0.00001 0.00036 -0.00007 0.00029 1.87302 A6 1.88154 0.00001 0.00004 0.00005 0.00009 1.88163 A7 2.09354 0.00011 -0.00007 0.00023 0.00015 2.09369 A8 2.15459 -0.00007 -0.00002 -0.00012 -0.00014 2.15445 A9 2.03506 -0.00005 0.00009 -0.00011 -0.00002 2.03504 A10 2.11100 0.00005 -0.00013 0.00013 -0.00001 2.11100 A11 2.04078 0.00020 -0.00042 0.00038 -0.00003 2.04074 A12 2.13140 -0.00025 0.00055 -0.00051 0.00004 2.13144 A13 2.09205 -0.00000 0.00001 -0.00002 -0.00001 2.09204 A14 2.08258 -0.00003 0.00004 -0.00013 -0.00009 2.08250 A15 2.10855 0.00003 -0.00005 0.00014 0.00009 2.10865 A16 2.10750 -0.00002 0.00007 -0.00006 0.00001 2.10751 A17 2.08762 0.00000 -0.00002 0.00002 0.00000 2.08762 A18 2.08807 0.00001 -0.00006 0.00004 -0.00001 2.08805 A19 2.06971 0.00002 -0.00005 0.00006 0.00001 2.06971 A20 2.10968 -0.00001 0.00001 -0.00003 -0.00002 2.10966 A21 2.10380 -0.00001 0.00005 -0.00003 0.00001 2.10381 A22 2.15105 -0.00000 0.00001 -0.00000 0.00001 2.15106 A23 2.10929 -0.00001 -0.00003 0.00001 -0.00002 2.10927 A24 2.02284 0.00001 0.00002 -0.00001 0.00002 2.02286 A25 2.26817 -0.00019 0.00023 -0.00032 -0.00010 2.26807 A26 2.01457 0.00011 -0.00019 0.00029 0.00009 2.01466 A27 2.00032 0.00008 -0.00014 0.00008 -0.00007 2.00025 A28 2.00088 0.00004 0.00145 -0.00018 0.00126 2.00214 A29 2.16494 -0.00011 0.00033 -0.00016 0.00017 2.16511 A30 2.11729 0.00007 -0.00174 0.00036 -0.00139 2.11591 A31 1.89701 0.00000 -0.00051 -0.00018 -0.00069 1.89632 A32 1.89241 0.00012 -0.00200 0.00102 -0.00098 1.89143 A33 1.98587 -0.00008 0.00364 -0.00075 0.00289 1.98877 A34 1.88221 -0.00011 -0.00163 -0.00061 -0.00225 1.87996 A35 1.90689 0.00005 -0.00216 0.00040 -0.00175 1.90514 A36 1.89680 0.00002 0.00240 0.00011 0.00250 1.89931 D1 -3.11634 -0.00002 0.00842 -0.00314 0.00528 -3.11106 D2 0.02576 -0.00002 0.00886 -0.00325 0.00562 0.03138 D3 -1.02485 -0.00002 0.00801 -0.00317 0.00484 -1.02002 D4 2.11724 -0.00003 0.00845 -0.00328 0.00517 2.12242 D5 1.07586 -0.00001 0.00808 -0.00305 0.00504 1.08090 D6 -2.06523 -0.00001 0.00853 -0.00315 0.00538 -2.05985 D7 3.13795 0.00001 -0.00152 0.00060 -0.00091 3.13704 D8 -0.00678 0.00001 -0.00073 0.00053 -0.00020 -0.00699 D9 -0.00411 0.00001 -0.00193 0.00070 -0.00123 -0.00534 D10 3.13434 0.00001 -0.00114 0.00062 -0.00052 3.13382 D11 -3.13925 0.00000 0.00026 -0.00004 0.00022 -3.13903 D12 0.00235 0.00000 0.00047 0.00002 0.00049 0.00285 D13 0.00283 0.00000 0.00069 -0.00014 0.00055 0.00338 D14 -3.13875 0.00000 0.00090 -0.00008 0.00082 -3.13793 D15 0.00278 -0.00002 0.00191 -0.00082 0.00109 0.00388 D16 -3.13708 -0.00003 0.00166 -0.00146 0.00020 -3.13688 D17 -3.13550 -0.00002 0.00108 -0.00074 0.00034 -3.13516 D18 0.00783 -0.00004 0.00083 -0.00138 -0.00055 0.00727 D19 3.11936 -0.00003 0.01773 -0.00242 0.01531 3.13467 D20 -0.04021 0.00003 0.00835 0.00149 0.00984 -0.03037 D21 -0.02542 -0.00003 0.01853 -0.00250 0.01604 -0.00938 D22 3.09820 0.00004 0.00915 0.00141 0.01056 3.10876 D23 0.00005 0.00001 -0.00058 0.00036 -0.00022 -0.00017 D24 3.14093 0.00001 -0.00053 0.00025 -0.00028 3.14065 D25 3.13988 0.00003 -0.00032 0.00101 0.00069 3.14058 D26 -0.00242 0.00002 -0.00027 0.00089 0.00063 -0.00179 D27 -0.00136 0.00000 -0.00065 0.00019 -0.00046 -0.00181 D28 3.14060 -0.00000 -0.00047 -0.00003 -0.00050 3.14010 D29 3.14095 0.00001 -0.00070 0.00031 -0.00040 3.14055 D30 -0.00028 0.00000 -0.00053 0.00009 -0.00044 -0.00072 D31 -0.00016 -0.00001 0.00058 -0.00030 0.00028 0.00012 D32 3.14142 -0.00001 0.00038 -0.00035 0.00002 3.14144 D33 3.14107 -0.00000 0.00041 -0.00008 0.00032 3.14139 D34 -0.00054 -0.00000 0.00020 -0.00014 0.00006 -0.00047 D35 3.10115 0.00016 -0.00062 0.00564 0.00502 3.10618 D36 -0.02693 0.00008 -0.00424 0.00432 0.00008 -0.02685 D37 -0.02258 0.00009 0.00870 0.00176 0.01046 -0.01212 D38 3.13252 0.00001 0.00508 0.00044 0.00552 3.13804 D39 2.31262 -0.00003 -0.08612 -0.00106 -0.08718 2.22544 D40 -1.92890 -0.00009 -0.08944 -0.00132 -0.09076 -2.01966 D41 0.18375 -0.00003 -0.08544 -0.00094 -0.08637 0.09737 D42 -0.84208 0.00005 -0.08259 0.00022 -0.08238 -0.92445 D43 1.19959 -0.00002 -0.08591 -0.00005 -0.08596 1.11363 D44 -2.97095 0.00004 -0.08191 0.00033 -0.08157 -3.05252 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.124720 0.001800 NO RMS Displacement 0.024628 0.001200 NO Predicted change in Energy=-4.231813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001459 0.026815 -0.000455 2 6 0 -0.000172 0.013636 1.506063 3 6 0 1.228904 0.017135 2.213201 4 6 0 1.254228 0.010563 3.609711 5 6 0 0.063213 -0.004216 4.322604 6 6 0 -1.156801 -0.012381 3.664398 7 6 0 -1.162678 -0.003244 2.275127 8 35 0 -2.906664 -0.015858 1.437198 9 1 0 -2.085297 -0.025273 4.217450 10 1 0 0.087644 -0.010157 5.405355 11 1 0 2.202573 0.017857 4.119969 12 7 0 2.409068 0.024410 1.442077 13 6 0 3.721397 0.036385 1.840527 14 6 0 4.726693 -0.007580 0.709494 15 1 0 5.430388 0.815812 0.836154 16 1 0 5.289493 -0.940254 0.785341 17 1 0 4.279619 0.053545 -0.282189 18 8 0 4.082769 0.070211 3.010699 19 1 0 2.273973 -0.001107 0.444454 20 1 0 -1.011843 0.053160 -0.396292 21 1 0 0.524700 0.902867 -0.391454 22 1 0 0.484908 -0.865279 -0.407811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506575 0.000000 3 C 2.532619 1.417986 0.000000 4 C 3.822343 2.449258 1.396755 0.000000 5 C 4.323654 2.817311 2.410161 1.388147 0.000000 6 C 3.842849 2.448852 2.792567 2.411757 1.386266 7 C 2.554918 1.393975 2.392470 2.760930 2.386414 8 Br 3.241740 2.907457 4.207872 4.693988 4.140757 9 H 4.704871 3.420655 3.873337 3.394562 2.151184 10 H 5.406670 3.900354 3.390142 2.141421 1.083043 11 H 4.672872 3.418276 2.140980 1.076929 2.149049 12 N 2.809189 2.410113 1.409777 2.456112 3.715009 13 C 4.153187 3.736637 2.520273 3.036050 4.420935 14 C 4.781279 4.793561 3.807397 4.524335 5.899375 15 H 5.552243 5.530212 4.492951 5.077535 6.452469 16 H 5.435703 5.423089 4.409508 5.016422 6.379844 17 H 4.290421 4.638539 3.941466 4.929678 6.243840 18 O 5.074431 4.351728 2.963674 2.891888 4.228885 19 H 2.318688 2.509774 2.054500 3.325488 4.464025 20 H 1.085476 2.154993 3.439723 4.602711 4.840146 21 H 1.094162 2.160276 2.839833 4.163861 4.822667 22 H 1.094679 2.161181 2.863894 4.183232 4.826601 6 7 8 9 10 6 C 0.000000 7 C 1.389313 0.000000 8 Br 2.832393 1.934883 0.000000 9 H 1.080804 2.150426 2.899058 0.000000 10 H 2.139995 3.370709 4.971135 2.476493 0.000000 11 H 3.390258 3.837812 5.770849 4.289194 2.475060 12 N 4.201843 3.667711 5.315886 5.282469 4.593232 13 C 5.208233 4.903532 6.640526 6.274651 5.090611 14 C 6.583842 6.093924 7.667969 7.662198 6.600901 15 H 7.216365 6.797795 8.399962 8.284088 7.078470 16 H 7.120717 6.687896 8.273839 8.185602 7.019177 17 H 6.718225 6.013458 7.389436 7.795198 7.065753 18 O 5.280836 5.297280 7.164878 6.285730 4.658525 19 H 4.705143 3.893833 5.274918 5.765355 5.421315 20 H 4.063804 2.676268 2.637573 4.737623 5.905251 21 H 4.484981 3.283129 3.995282 5.377316 5.884524 22 H 4.472753 3.264322 3.953268 5.357667 5.889138 11 12 13 14 15 11 H 0.000000 12 N 2.685850 0.000000 13 C 2.739165 1.371537 0.000000 14 C 4.243015 2.430862 1.513866 0.000000 15 H 4.673218 3.181483 2.130006 1.090506 0.000000 16 H 4.644007 3.107849 2.127479 1.091960 1.762442 17 H 4.867689 2.544190 2.194956 1.089517 1.776517 18 O 2.183657 2.294330 1.225168 2.390865 2.664704 19 H 3.676258 1.007052 2.011333 2.467007 3.283861 20 H 5.543494 3.883691 5.235188 5.844420 6.603250 21 H 4.894021 2.772068 3.993920 4.438214 5.057705 22 H 4.922509 2.813543 4.042633 4.469537 5.369478 16 17 18 19 20 16 H 0.000000 17 H 1.774007 0.000000 18 O 2.725700 3.298809 0.000000 19 H 3.176721 2.133919 3.140453 0.000000 20 H 6.487678 5.292692 6.128862 3.392107 0.000000 21 H 5.242632 3.851325 4.992776 2.139128 1.755844 22 H 4.951088 3.906386 5.050342 2.161921 1.756111 21 22 21 H 0.000000 22 H 1.768669 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205358 -1.922390 -0.023736 2 6 0 -0.163302 -0.416471 -0.009284 3 6 0 1.084494 0.257077 -0.004744 4 6 0 1.147634 1.652382 0.003154 5 6 0 -0.023680 2.397303 0.011317 6 6 0 -1.261119 1.772419 0.011538 7 6 0 -1.304609 0.383825 0.001200 8 35 0 -3.070718 -0.406508 0.002545 9 1 0 -2.174339 2.350440 0.019270 10 1 0 0.030065 3.478989 0.018314 11 1 0 2.109493 2.136739 0.002033 12 7 0 2.243338 -0.545764 -0.005517 13 6 0 3.566036 -0.183042 -0.009207 14 6 0 4.540010 -1.340951 0.039897 15 1 0 5.251872 -1.232866 -0.779110 16 1 0 5.098980 -1.281025 0.976026 17 1 0 4.066590 -2.320104 -0.024768 18 8 0 3.959204 0.976923 -0.039861 19 1 0 2.081090 -1.539373 0.018344 20 1 0 -1.225925 -2.290662 -0.056533 21 1 0 0.315321 -2.326923 -0.896912 22 1 0 0.264353 -2.343389 0.870946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7146659 0.3124416 0.2651745 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 930.5892408213 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.01D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 8.08D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385176/Gau-300103.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000385 -0.000112 -0.000000 Ang= 0.05 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. Inv3: Mode=1 IEnd= 10648368. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 967. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1515 198. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 967. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1125 115. Error on total polarization charges = 0.01897 SCF Done: E(RB3LYP) = -3053.27602625 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000012163 -0.000056753 0.000010839 2 6 -0.000014008 -0.000024998 -0.000013052 3 6 -0.000103831 0.000148692 0.000062646 4 6 0.000057391 0.000040920 -0.000108654 5 6 -0.000043068 0.000006180 0.000010577 6 6 0.000047165 -0.000010906 0.000038234 7 6 0.000002761 0.000052621 -0.000072502 8 35 0.000010063 0.000002462 0.000005213 9 1 0.000000185 0.000012334 -0.000000627 10 1 0.000005023 0.000013466 -0.000000879 11 1 0.000060433 -0.000066598 0.000000176 12 7 0.000304740 -0.000210739 0.000137564 13 6 -0.000240638 -0.000070491 -0.000369376 14 6 0.000075373 -0.000072049 0.000051849 15 1 0.000012511 0.000010355 0.000021811 16 1 0.000006618 0.000141930 -0.000075030 17 1 -0.000127698 -0.000004865 0.000129784 18 8 -0.000028418 0.000031286 0.000244650 19 1 0.000019475 0.000014040 -0.000071690 20 1 -0.000009135 -0.000036081 -0.000003680 21 1 -0.000025412 0.000036238 -0.000006669 22 1 0.000002632 0.000042956 0.000008817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369376 RMS 0.000093904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288209 RMS 0.000079510 Search for a local minimum. Step number 9 out of a maximum of 112 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 1 2 3 4 5 6 7 8 9 DE= -6.26D-06 DEPred=-4.23D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 5.4721D-01 6.3777D-01 Trust test= 1.48D+00 RLast= 2.13D-01 DXMaxT set to 5.47D-01 ITU= 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00010 0.00732 0.01464 0.01535 0.01789 Eigenvalues --- 0.01888 0.01965 0.02081 0.02190 0.02197 Eigenvalues --- 0.02223 0.02245 0.02258 0.02273 0.04703 Eigenvalues --- 0.06844 0.07109 0.07118 0.07588 0.15963 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16018 0.16347 0.16659 0.19327 Eigenvalues --- 0.22088 0.22910 0.23538 0.24913 0.24996 Eigenvalues --- 0.25003 0.25456 0.25869 0.30585 0.31153 Eigenvalues --- 0.31692 0.32006 0.33148 0.34197 0.34477 Eigenvalues --- 0.35318 0.35630 0.35893 0.36138 0.40453 Eigenvalues --- 0.42001 0.43233 0.44941 0.46441 0.46781 Eigenvalues --- 0.47070 0.47772 0.49314 0.66837 0.92795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.99515067D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.79884 -0.79884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02019011 RMS(Int)= 0.00052832 Iteration 2 RMS(Cart)= 0.00056117 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84702 -0.00001 0.00003 -0.00002 0.00001 2.84702 R2 2.05125 0.00001 -0.00000 0.00001 0.00000 2.05125 R3 2.06767 0.00002 -0.00004 0.00004 -0.00000 2.06766 R4 2.06864 -0.00004 0.00004 -0.00006 -0.00002 2.06862 R5 2.67960 0.00004 0.00005 -0.00002 0.00003 2.67964 R6 2.63423 -0.00003 0.00001 -0.00001 -0.00000 2.63423 R7 2.63948 -0.00011 0.00001 -0.00006 -0.00005 2.63943 R8 2.66409 -0.00002 0.00006 0.00003 0.00009 2.66418 R9 2.62322 0.00000 -0.00001 0.00002 0.00001 2.62323 R10 2.03510 0.00005 -0.00001 0.00002 0.00001 2.03511 R11 2.61966 -0.00002 -0.00001 -0.00002 -0.00003 2.61963 R12 2.04665 -0.00000 -0.00000 -0.00000 -0.00000 2.04665 R13 2.62542 0.00005 -0.00002 0.00004 0.00002 2.62545 R14 2.04242 -0.00000 0.00000 0.00000 0.00000 2.04243 R15 3.65640 -0.00001 -0.00002 -0.00001 -0.00004 3.65636 R16 2.59183 -0.00029 -0.00029 -0.00017 -0.00046 2.59137 R17 1.90305 0.00007 -0.00008 0.00010 0.00002 1.90307 R18 2.86079 -0.00012 -0.00007 -0.00009 -0.00016 2.86063 R19 2.31523 0.00023 0.00010 0.00014 0.00024 2.31548 R20 2.06076 0.00002 0.00072 0.00003 0.00075 2.06151 R21 2.06351 -0.00012 -0.00055 -0.00014 -0.00069 2.06282 R22 2.05889 -0.00007 -0.00030 0.00004 -0.00026 2.05863 A1 1.94514 -0.00000 -0.00006 0.00000 -0.00005 1.94509 A2 1.94328 0.00000 0.00020 -0.00001 0.00019 1.94347 A3 1.94400 0.00001 -0.00010 0.00001 -0.00009 1.94391 A4 1.87325 -0.00000 -0.00035 0.00004 -0.00032 1.87294 A5 1.87302 -0.00001 0.00023 -0.00003 0.00021 1.87323 A6 1.88163 0.00000 0.00007 -0.00002 0.00006 1.88169 A7 2.09369 0.00010 0.00012 0.00002 0.00015 2.09384 A8 2.15445 -0.00005 -0.00011 0.00002 -0.00009 2.15437 A9 2.03504 -0.00005 -0.00001 -0.00004 -0.00006 2.03498 A10 2.11100 0.00006 -0.00001 0.00007 0.00007 2.11107 A11 2.04074 0.00020 -0.00003 0.00010 0.00008 2.04082 A12 2.13144 -0.00027 0.00003 -0.00018 -0.00014 2.13130 A13 2.09204 -0.00000 -0.00001 -0.00002 -0.00002 2.09202 A14 2.08250 -0.00003 -0.00007 -0.00005 -0.00012 2.08237 A15 2.10865 0.00003 0.00007 0.00007 0.00014 2.10879 A16 2.10751 -0.00002 0.00001 -0.00003 -0.00002 2.10749 A17 2.08762 0.00001 0.00000 0.00001 0.00001 2.08763 A18 2.08805 0.00002 -0.00001 0.00002 0.00001 2.08806 A19 2.06971 0.00002 0.00001 0.00003 0.00004 2.06975 A20 2.10966 -0.00001 -0.00001 -0.00000 -0.00002 2.10964 A21 2.10381 -0.00001 0.00001 -0.00003 -0.00002 2.10379 A22 2.15106 -0.00000 0.00001 -0.00001 -0.00001 2.15105 A23 2.10927 0.00000 -0.00002 0.00003 0.00001 2.10928 A24 2.02286 0.00000 0.00001 -0.00002 -0.00001 2.02285 A25 2.26807 -0.00017 -0.00008 -0.00002 -0.00011 2.26796 A26 2.01466 0.00012 0.00007 0.00010 0.00017 2.01483 A27 2.00025 0.00006 -0.00006 -0.00001 -0.00007 2.00017 A28 2.00214 -0.00007 0.00101 -0.00048 0.00052 2.00266 A29 2.16511 -0.00008 0.00014 -0.00001 0.00012 2.16523 A30 2.11591 0.00015 -0.00111 0.00049 -0.00062 2.11528 A31 1.89632 0.00000 -0.00055 -0.00005 -0.00060 1.89573 A32 1.89143 0.00021 -0.00078 0.00097 0.00018 1.89161 A33 1.98877 -0.00028 0.00231 -0.00121 0.00110 1.98986 A34 1.87996 -0.00005 -0.00180 0.00024 -0.00156 1.87840 A35 1.90514 0.00010 -0.00140 -0.00001 -0.00141 1.90373 A36 1.89931 0.00003 0.00200 0.00014 0.00213 1.90144 D1 -3.11106 -0.00003 0.00422 -0.00310 0.00112 -3.10994 D2 0.03138 -0.00003 0.00449 -0.00340 0.00109 0.03247 D3 -1.02002 -0.00004 0.00386 -0.00305 0.00081 -1.01921 D4 2.12242 -0.00004 0.00413 -0.00335 0.00078 2.12320 D5 1.08090 -0.00002 0.00402 -0.00307 0.00095 1.08185 D6 -2.05985 -0.00003 0.00429 -0.00337 0.00092 -2.05893 D7 3.13704 0.00001 -0.00073 0.00039 -0.00034 3.13670 D8 -0.00699 0.00002 -0.00016 0.00068 0.00052 -0.00646 D9 -0.00534 0.00002 -0.00098 0.00067 -0.00031 -0.00565 D10 3.13382 0.00002 -0.00041 0.00096 0.00055 3.13437 D11 -3.13903 0.00000 0.00018 -0.00001 0.00017 -3.13886 D12 0.00285 -0.00000 0.00039 -0.00010 0.00029 0.00314 D13 0.00338 -0.00000 0.00044 -0.00030 0.00014 0.00352 D14 -3.13793 -0.00001 0.00066 -0.00039 0.00026 -3.13767 D15 0.00388 -0.00002 0.00087 -0.00060 0.00027 0.00415 D16 -3.13688 -0.00003 0.00016 -0.00064 -0.00048 -3.13736 D17 -3.13516 -0.00003 0.00027 -0.00091 -0.00064 -3.13579 D18 0.00727 -0.00004 -0.00044 -0.00095 -0.00139 0.00588 D19 3.13467 -0.00007 0.01223 -0.00289 0.00934 -3.13917 D20 -0.03037 0.00004 0.00786 0.00090 0.00876 -0.02161 D21 -0.00938 -0.00006 0.01281 -0.00259 0.01022 0.00083 D22 3.10876 0.00005 0.00844 0.00120 0.00963 3.11839 D23 -0.00017 0.00001 -0.00017 0.00013 -0.00005 -0.00021 D24 3.14065 0.00001 -0.00022 0.00027 0.00004 3.14069 D25 3.14058 0.00002 0.00055 0.00017 0.00072 3.14130 D26 -0.00179 0.00002 0.00050 0.00031 0.00081 -0.00098 D27 -0.00181 0.00001 -0.00037 0.00024 -0.00013 -0.00194 D28 3.14010 0.00000 -0.00040 0.00022 -0.00018 3.13992 D29 3.14055 0.00001 -0.00032 0.00010 -0.00022 3.14034 D30 -0.00072 0.00000 -0.00035 0.00008 -0.00027 -0.00098 D31 0.00012 -0.00001 0.00022 -0.00015 0.00008 0.00020 D32 3.14144 -0.00000 0.00002 -0.00006 -0.00004 3.14140 D33 3.14139 -0.00001 0.00026 -0.00013 0.00013 3.14152 D34 -0.00047 -0.00000 0.00005 -0.00004 0.00001 -0.00046 D35 3.10618 0.00020 0.00401 0.00496 0.00897 3.11515 D36 -0.02685 0.00009 0.00007 0.00385 0.00391 -0.02293 D37 -0.01212 0.00008 0.00836 0.00119 0.00955 -0.00258 D38 3.13804 -0.00002 0.00441 0.00008 0.00449 -3.14066 D39 2.22544 -0.00010 -0.06964 -0.00134 -0.07098 2.15446 D40 -2.01966 -0.00004 -0.07250 -0.00055 -0.07306 -2.09272 D41 0.09737 -0.00003 -0.06900 -0.00048 -0.06948 0.02790 D42 -0.92445 0.00000 -0.06581 -0.00027 -0.06608 -0.99053 D43 1.11363 0.00006 -0.06867 0.00052 -0.06815 1.04547 D44 -3.05252 0.00006 -0.06517 0.00059 -0.06457 -3.11709 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.093494 0.001800 NO RMS Displacement 0.020192 0.001200 NO Predicted change in Energy=-3.081185D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001968 0.029651 -0.000549 2 6 0 -0.000409 0.015327 1.505961 3 6 0 1.228723 0.015714 2.213044 4 6 0 1.254200 0.008439 3.609522 5 6 0 0.063223 -0.004302 4.322529 6 6 0 -1.156840 -0.009674 3.664421 7 6 0 -1.162862 0.000334 2.275144 8 35 0 -2.906955 -0.008420 1.437432 9 1 0 -2.085307 -0.021142 4.217555 10 1 0 0.087736 -0.010756 5.405274 11 1 0 2.202693 0.012898 4.119553 12 7 0 2.408955 0.021758 1.441929 13 6 0 3.721055 0.021021 1.840469 14 6 0 4.726782 -0.007364 0.709436 15 1 0 5.389512 0.853183 0.811030 16 1 0 5.335667 -0.907460 0.812740 17 1 0 4.278042 0.004070 -0.283161 18 8 0 4.082680 0.037795 3.011067 19 1 0 2.273870 0.005664 0.444100 20 1 0 -1.012366 0.059541 -0.396102 21 1 0 0.526614 0.904403 -0.391188 22 1 0 0.481608 -0.863634 -0.408585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506579 0.000000 3 C 2.532743 1.418003 0.000000 4 C 3.822436 2.449297 1.396729 0.000000 5 C 4.323703 2.817355 2.410128 1.388153 0.000000 6 C 3.842821 2.448858 2.792498 2.411733 1.386250 7 C 2.554860 1.393974 2.392440 2.760945 2.386439 8 Br 3.241634 2.907450 4.207848 4.693982 4.140744 9 H 4.704815 3.420653 3.873269 3.394537 2.151158 10 H 5.406718 3.900396 3.390116 2.141433 1.083042 11 H 4.672906 3.418264 2.140888 1.076936 2.149146 12 N 2.809511 2.410223 1.409824 2.456032 3.714969 13 C 4.153351 3.736472 2.520032 3.035636 4.420521 14 C 4.781895 4.793882 3.807596 4.524332 5.899427 15 H 5.514065 5.498743 4.469806 5.064184 6.437023 16 H 5.479959 5.459468 4.436225 5.031822 6.397889 17 H 4.289406 4.637481 3.940752 4.929160 6.243169 18 O 5.074863 4.351720 2.963511 2.891247 4.228208 19 H 2.318992 2.509978 2.054653 3.325602 4.464221 20 H 1.085477 2.154961 3.439774 4.602712 4.840088 21 H 1.094161 2.160413 2.839850 4.163870 4.822821 22 H 1.094668 2.161111 2.864328 4.183610 4.826690 6 7 8 9 10 6 C 0.000000 7 C 1.389326 0.000000 8 Br 2.832381 1.934864 0.000000 9 H 1.080805 2.150425 2.899026 0.000000 10 H 2.139986 3.370732 4.971112 2.476469 0.000000 11 H 3.390297 3.837833 5.770852 4.289255 2.475214 12 N 4.201827 3.667776 5.315997 5.282455 4.593171 13 C 5.207841 4.903266 6.640318 6.274246 5.090173 14 C 6.583992 6.094211 7.668371 7.662353 6.600884 15 H 7.193127 6.767908 8.364574 8.260858 7.068402 16 H 7.147779 6.722618 8.315006 8.212745 7.031090 17 H 6.717256 6.012352 7.388151 7.794183 7.065210 18 O 5.280312 5.297046 7.164737 6.285153 4.657700 19 H 4.705366 3.894082 5.275211 5.765597 5.421504 20 H 4.063682 2.676137 2.637410 4.737462 5.905179 21 H 4.485255 3.283443 3.995810 5.377665 5.884650 22 H 4.472486 3.263912 3.952408 5.357240 5.889270 11 12 13 14 15 11 H 0.000000 12 N 2.685571 0.000000 13 C 2.738561 1.371292 0.000000 14 C 4.242680 2.430991 1.513779 0.000000 15 H 4.669927 3.158009 2.129785 1.090905 0.000000 16 H 4.647321 3.134480 2.127269 1.091597 1.761467 17 H 4.867345 2.543568 2.195524 1.089379 1.775841 18 O 2.182593 2.294298 1.225297 2.390484 2.685671 19 H 3.676149 1.007060 2.011076 2.467256 3.249639 20 H 5.543457 3.883970 5.235362 5.845041 6.562855 21 H 4.893956 2.771748 3.995636 4.436677 5.009563 22 H 4.922852 2.814780 4.041642 4.472658 5.340640 16 17 18 19 20 16 H 0.000000 17 H 1.774952 0.000000 18 O 2.701134 3.300188 0.000000 19 H 3.216254 2.132045 3.140405 0.000000 20 H 6.534057 5.291904 6.129336 3.392372 0.000000 21 H 5.278188 3.859466 4.997194 2.135027 1.755641 22 H 5.005541 3.896351 5.047208 2.166784 1.756236 21 22 21 H 0.000000 22 H 1.768695 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205727 -1.922590 -0.021546 2 6 0 -0.163393 -0.416652 -0.009768 3 6 0 1.084442 0.256870 -0.007158 4 6 0 1.147728 1.652155 -0.002161 5 6 0 -0.023527 2.397189 0.005307 6 6 0 -1.260986 1.772387 0.007631 7 6 0 -1.304619 0.383768 -0.000044 8 35 0 -3.070792 -0.406368 0.004177 9 1 0 -2.174156 2.350493 0.014993 10 1 0 0.030296 3.478882 0.010012 11 1 0 2.109703 2.136293 -0.004248 12 7 0 2.243359 -0.545947 -0.007869 13 6 0 3.565767 -0.183101 -0.003329 14 6 0 4.540374 -1.340914 0.030403 15 1 0 5.208506 -1.258849 -0.828049 16 1 0 5.148802 -1.252537 0.932395 17 1 0 4.064942 -2.321008 0.019119 18 8 0 3.959035 0.977238 -0.020852 19 1 0 2.081231 -1.539720 0.009454 20 1 0 -1.226367 -2.290677 -0.054214 21 1 0 0.315016 -2.328967 -0.893826 22 1 0 0.263606 -2.341982 0.874074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7149024 0.3124338 0.2651649 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 930.5936363624 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.00D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 8.07D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385176/Gau-300103.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000295 -0.000101 0.000006 Ang= 0.04 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. Inv3: Mode=1 IEnd= 10727643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1121 129. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 1.02D-14 for 981 947. Error on total polarization charges = 0.01898 SCF Done: E(RB3LYP) = -3053.27602920 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000009345 -0.000087104 0.000009121 2 6 -0.000006646 -0.000016041 -0.000005208 3 6 -0.000101958 0.000160683 0.000029897 4 6 0.000052575 0.000017302 -0.000093848 5 6 -0.000035388 0.000010202 0.000011827 6 6 0.000037012 -0.000015904 0.000034089 7 6 0.000007457 0.000063032 -0.000061789 8 35 0.000005495 0.000005653 0.000005082 9 1 -0.000000392 0.000015262 -0.000001201 10 1 0.000004784 0.000007915 -0.000000676 11 1 0.000045761 -0.000058030 0.000003836 12 7 0.000190481 -0.000283962 0.000092685 13 6 -0.000110553 -0.000013439 -0.000240782 14 6 0.000263083 -0.000146091 0.000141941 15 1 -0.000030192 0.000077203 0.000001108 16 1 -0.000059681 0.000105596 -0.000115132 17 1 -0.000173391 0.000043127 0.000088221 18 8 -0.000062489 0.000037779 0.000155357 19 1 0.000002563 0.000013768 -0.000057674 20 1 -0.000008799 -0.000044125 -0.000002996 21 1 -0.000021072 0.000048091 -0.000006641 22 1 0.000010696 0.000059084 0.000012782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283962 RMS 0.000086848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335599 RMS 0.000073143 Search for a local minimum. Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.95D-06 DEPred=-3.08D-06 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 9.2029D-01 5.1067D-01 Trust test= 9.58D-01 RLast= 1.70D-01 DXMaxT set to 5.47D-01 ITU= 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00024 0.00732 0.01464 0.01534 0.01713 Eigenvalues --- 0.01888 0.01946 0.02060 0.02190 0.02199 Eigenvalues --- 0.02208 0.02245 0.02256 0.02264 0.04508 Eigenvalues --- 0.06819 0.07111 0.07117 0.08013 0.15943 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16023 0.16350 0.16658 0.19091 Eigenvalues --- 0.22085 0.22918 0.23531 0.24912 0.24995 Eigenvalues --- 0.25003 0.25506 0.25791 0.30619 0.31127 Eigenvalues --- 0.31692 0.32086 0.32733 0.34178 0.34480 Eigenvalues --- 0.35318 0.35630 0.35893 0.36137 0.40399 Eigenvalues --- 0.41994 0.43163 0.44934 0.46389 0.46770 Eigenvalues --- 0.47069 0.47747 0.49196 0.63509 0.92177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.73680001D-06. 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 9 DidBck=T Rises=F RFO-DIIS coefs: 0.63529 0.37926 -2.00000 1.98545 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02618590 RMS(Int)= 0.00087176 Iteration 2 RMS(Cart)= 0.00090390 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84702 -0.00001 -0.00007 -0.00000 -0.00007 2.84695 R2 2.05125 0.00001 0.00002 -0.00001 0.00002 2.05127 R3 2.06766 0.00003 0.00009 0.00001 0.00009 2.06776 R4 2.06862 -0.00005 -0.00011 -0.00001 -0.00013 2.06850 R5 2.67964 0.00001 -0.00002 -0.00002 -0.00004 2.67960 R6 2.63423 -0.00003 -0.00007 0.00001 -0.00006 2.63416 R7 2.63943 -0.00009 -0.00018 0.00002 -0.00015 2.63928 R8 2.66418 -0.00002 -0.00005 0.00007 0.00002 2.66420 R9 2.62323 0.00001 0.00004 0.00002 0.00006 2.62329 R10 2.03511 0.00004 0.00009 -0.00003 0.00006 2.03518 R11 2.61963 -0.00002 -0.00004 -0.00001 -0.00005 2.61958 R12 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 R13 2.62545 0.00004 0.00011 -0.00001 0.00011 2.62555 R14 2.04243 -0.00000 0.00000 0.00000 0.00000 2.04243 R15 3.65636 -0.00001 -0.00003 -0.00000 -0.00003 3.65633 R16 2.59137 -0.00016 0.00002 -0.00011 -0.00009 2.59127 R17 1.90307 0.00006 0.00027 -0.00003 0.00024 1.90331 R18 2.86063 -0.00009 -0.00013 0.00006 -0.00007 2.86056 R19 2.31548 0.00013 0.00008 0.00013 0.00021 2.31568 R20 2.06151 0.00004 -0.00153 0.00060 -0.00093 2.06058 R21 2.06282 -0.00013 0.00087 -0.00043 0.00044 2.06326 R22 2.05863 -0.00001 0.00029 -0.00002 0.00027 2.05890 A1 1.94509 -0.00000 0.00004 0.00001 0.00006 1.94514 A2 1.94347 -0.00001 -0.00032 0.00011 -0.00021 1.94326 A3 1.94391 0.00001 0.00024 -0.00010 0.00013 1.94404 A4 1.87294 0.00000 0.00065 -0.00012 0.00053 1.87347 A5 1.87323 -0.00000 -0.00054 0.00011 -0.00043 1.87280 A6 1.88169 0.00000 -0.00007 -0.00001 -0.00008 1.88161 A7 2.09384 0.00006 0.00004 -0.00006 -0.00001 2.09382 A8 2.15437 -0.00002 0.00005 0.00003 0.00008 2.15445 A9 2.03498 -0.00004 -0.00010 0.00003 -0.00007 2.03491 A10 2.11107 0.00005 0.00015 -0.00001 0.00014 2.11121 A11 2.04082 0.00015 0.00051 -0.00025 0.00026 2.04108 A12 2.13130 -0.00021 -0.00066 0.00026 -0.00040 2.13090 A13 2.09202 -0.00001 -0.00000 -0.00002 -0.00002 2.09200 A14 2.08237 -0.00002 -0.00001 -0.00002 -0.00003 2.08234 A15 2.10879 0.00002 0.00001 0.00004 0.00006 2.10885 A16 2.10749 -0.00002 -0.00009 0.00001 -0.00007 2.10741 A17 2.08763 0.00000 0.00002 0.00001 0.00002 2.08766 A18 2.08806 0.00001 0.00007 -0.00002 0.00005 2.08811 A19 2.06975 0.00001 0.00005 0.00001 0.00006 2.06982 A20 2.10964 -0.00001 -0.00000 0.00001 0.00001 2.10965 A21 2.10379 -0.00001 -0.00005 -0.00002 -0.00007 2.10372 A22 2.15105 -0.00001 -0.00001 -0.00002 -0.00003 2.15102 A23 2.10928 0.00001 0.00003 0.00002 0.00006 2.10934 A24 2.02285 -0.00000 -0.00003 0.00000 -0.00003 2.02283 A25 2.26796 -0.00011 -0.00026 0.00028 0.00003 2.26799 A26 2.01483 0.00007 0.00019 -0.00024 -0.00005 2.01478 A27 2.00017 0.00005 0.00021 -0.00002 0.00019 2.00037 A28 2.00266 -0.00011 -0.00205 0.00017 -0.00187 2.00079 A29 2.16523 -0.00007 -0.00047 0.00011 -0.00035 2.16488 A30 2.11528 0.00018 0.00246 -0.00026 0.00221 2.11750 A31 1.89573 -0.00002 0.00087 -0.00065 0.00023 1.89595 A32 1.89161 0.00022 0.00251 0.00042 0.00295 1.89456 A33 1.98986 -0.00034 -0.00508 0.00070 -0.00438 1.98549 A34 1.87840 0.00002 0.00265 -0.00079 0.00187 1.88027 A35 1.90373 0.00008 0.00328 -0.00171 0.00157 1.90530 A36 1.90144 0.00004 -0.00385 0.00194 -0.00190 1.89954 D1 -3.10994 -0.00004 -0.01125 -0.00053 -0.01178 -3.12173 D2 0.03247 -0.00004 -0.01181 -0.00081 -0.01262 0.01985 D3 -1.01921 -0.00004 -0.01061 -0.00061 -0.01121 -1.03042 D4 2.12320 -0.00004 -0.01117 -0.00088 -0.01205 2.11115 D5 1.08185 -0.00004 -0.01075 -0.00062 -0.01137 1.07047 D6 -2.05893 -0.00004 -0.01131 -0.00089 -0.01221 -2.07114 D7 3.13670 0.00002 0.00208 -0.00006 0.00202 3.13872 D8 -0.00646 0.00003 0.00075 0.00141 0.00215 -0.00431 D9 -0.00565 0.00002 0.00260 0.00020 0.00280 -0.00286 D10 3.13437 0.00003 0.00127 0.00166 0.00293 3.13730 D11 -3.13886 -0.00000 -0.00040 0.00013 -0.00026 -3.13912 D12 0.00314 -0.00001 -0.00071 0.00000 -0.00071 0.00242 D13 0.00352 -0.00001 -0.00094 -0.00013 -0.00107 0.00245 D14 -3.13767 -0.00001 -0.00126 -0.00026 -0.00152 -3.13919 D15 0.00415 -0.00002 -0.00257 -0.00013 -0.00270 0.00145 D16 -3.13736 -0.00003 -0.00197 -0.00005 -0.00202 -3.13939 D17 -3.13579 -0.00003 -0.00117 -0.00167 -0.00284 -3.13863 D18 0.00588 -0.00004 -0.00057 -0.00160 -0.00217 0.00371 D19 -3.13917 -0.00009 -0.02617 0.00483 -0.02134 3.12267 D20 -0.02161 0.00004 -0.01388 0.00577 -0.00811 -0.02972 D21 0.00083 -0.00008 -0.02752 0.00632 -0.02120 -0.02037 D22 3.11839 0.00005 -0.01523 0.00726 -0.00797 3.11042 D23 -0.00021 0.00001 0.00076 -0.00001 0.00075 0.00054 D24 3.14069 0.00001 0.00066 0.00026 0.00092 -3.14157 D25 3.14130 0.00001 0.00016 -0.00009 0.00007 3.14137 D26 -0.00098 0.00002 0.00006 0.00018 0.00024 -0.00075 D27 -0.00194 0.00001 0.00088 0.00008 0.00096 -0.00098 D28 3.13992 0.00001 0.00067 0.00008 0.00075 3.14067 D29 3.14034 0.00001 0.00098 -0.00019 0.00079 3.14113 D30 -0.00098 0.00001 0.00077 -0.00019 0.00059 -0.00040 D31 0.00020 -0.00001 -0.00078 -0.00000 -0.00078 -0.00058 D32 3.14140 -0.00000 -0.00047 0.00012 -0.00035 3.14106 D33 3.14152 -0.00001 -0.00057 -0.00001 -0.00058 3.14095 D34 -0.00046 -0.00000 -0.00027 0.00012 -0.00015 -0.00060 D35 3.11515 0.00022 -0.00240 0.01021 0.00781 3.12296 D36 -0.02293 0.00012 0.00407 0.00648 0.01055 -0.01238 D37 -0.00258 0.00009 -0.01461 0.00928 -0.00534 -0.00791 D38 -3.14066 -0.00001 -0.00814 0.00555 -0.00259 3.13994 D39 2.15446 -0.00013 0.13629 -0.04747 0.08882 2.24328 D40 -2.09272 0.00001 0.14130 -0.04853 0.09277 -1.99995 D41 0.02790 0.00000 0.13486 -0.04527 0.08958 0.11748 D42 -0.99053 -0.00003 0.12999 -0.04385 0.08615 -0.90438 D43 1.04547 0.00011 0.13501 -0.04491 0.09010 1.13557 D44 -3.11709 0.00010 0.12857 -0.04166 0.08690 -3.03019 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.153732 0.001800 NO RMS Displacement 0.026190 0.001200 NO Predicted change in Energy=-1.712096D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000868 0.019237 -0.000654 2 6 0 0.000235 0.009938 1.505857 3 6 0 1.229162 0.009078 2.213257 4 6 0 1.254454 0.003970 3.609666 5 6 0 0.063309 -0.002096 4.322545 6 6 0 -1.156603 -0.003800 3.664199 7 6 0 -1.162378 0.001895 2.274841 8 35 0 -2.906376 -0.001901 1.436934 9 1 0 -2.085233 -0.009372 4.217154 10 1 0 0.087623 -0.006025 5.405307 11 1 0 2.202947 0.005510 4.119783 12 7 0 2.409817 0.011792 1.442748 13 6 0 3.721553 0.031630 1.841823 14 6 0 4.726058 0.001906 0.709790 15 1 0 5.434182 0.819006 0.850887 16 1 0 5.284042 -0.934950 0.765043 17 1 0 4.275881 0.085421 -0.278860 18 8 0 4.081911 0.063874 3.012601 19 1 0 2.275266 -0.012894 0.444894 20 1 0 -1.011324 0.038869 -0.396725 21 1 0 0.520671 0.897142 -0.393819 22 1 0 0.490327 -0.871188 -0.405652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506540 0.000000 3 C 2.532682 1.417983 0.000000 4 C 3.822364 2.449308 1.396647 0.000000 5 C 4.323728 2.817420 2.410070 1.388186 0.000000 6 C 3.842837 2.448857 2.792360 2.411686 1.386222 7 C 2.554854 1.393940 2.392343 2.760948 2.386508 8 Br 3.241772 2.907452 4.207787 4.693964 4.140747 9 H 4.704817 3.420626 3.873133 3.394515 2.151138 10 H 5.406744 3.900461 3.390063 2.141477 1.083042 11 H 4.672792 3.418270 2.140821 1.076969 2.149236 12 N 2.809780 2.410409 1.409836 2.455699 3.714771 13 C 4.153467 3.736516 2.520016 3.035228 4.420166 14 C 4.780048 4.792410 3.806409 4.523419 5.898580 15 H 5.559183 5.532753 4.493799 5.073980 6.447704 16 H 5.424669 5.418508 4.408011 5.021058 6.386085 17 H 4.286298 4.633795 3.936873 4.925067 6.239098 18 O 5.074523 4.351237 2.963129 2.890431 4.227229 19 H 2.319553 2.510364 2.054732 3.325375 4.464196 20 H 1.085486 2.154973 3.439865 4.602839 4.840251 21 H 1.094211 2.160267 2.843846 4.167023 4.823059 22 H 1.094601 2.161120 2.859970 4.180020 4.826335 6 7 8 9 10 6 C 0.000000 7 C 1.389382 0.000000 8 Br 2.832387 1.934847 0.000000 9 H 1.080807 2.150435 2.898958 0.000000 10 H 2.139991 3.370813 4.971120 2.476494 0.000000 11 H 3.390313 3.837868 5.770868 4.289311 2.475338 12 N 4.201719 3.667840 5.316213 5.282353 4.592905 13 C 5.207564 4.903179 6.640369 6.273966 5.089723 14 C 6.582878 6.092870 7.666995 7.661294 6.600229 15 H 7.213195 6.797787 8.401324 8.280071 7.071712 16 H 7.124188 6.686815 8.270729 8.190237 7.028351 17 H 6.713237 6.008578 7.384875 7.790180 7.061134 18 O 5.279318 5.296291 7.164022 6.284106 4.656637 19 H 4.705500 3.894395 5.275763 5.765753 5.421395 20 H 4.063746 2.676088 2.637270 4.737456 5.905360 21 H 4.482461 3.279614 3.988056 5.373414 5.884990 22 H 4.475313 3.267835 3.960855 5.361583 5.888796 11 12 13 14 15 11 H 0.000000 12 N 2.685024 0.000000 13 C 2.737873 1.371243 0.000000 14 C 4.241953 2.429465 1.513742 0.000000 15 H 4.667799 3.185699 2.129557 1.090413 0.000000 16 H 4.651010 3.101092 2.129578 1.091832 1.762462 17 H 4.863281 2.539990 2.192594 1.089524 1.776552 18 O 2.181689 2.294134 1.225406 2.392009 2.659299 19 H 3.675647 1.007187 2.011253 2.465111 3.291753 20 H 5.543599 3.884404 5.235577 5.843226 6.611330 21 H 4.898741 2.779513 3.999106 4.438996 5.069318 22 H 4.917441 2.807254 4.038199 4.466310 5.373765 16 17 18 19 20 16 H 0.000000 17 H 1.774057 0.000000 18 O 2.737569 3.297242 0.000000 19 H 3.163134 2.129776 3.140539 0.000000 20 H 6.475311 5.288723 6.129043 3.393033 0.000000 21 H 5.233471 3.843658 4.998046 2.147139 1.756032 22 H 4.935007 3.906609 5.045620 2.155482 1.755915 21 22 21 H 0.000000 22 H 1.768630 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205384 -1.922676 -0.011989 2 6 0 -0.163173 -0.416759 -0.002162 3 6 0 1.084603 0.256811 0.003622 4 6 0 1.148003 1.652007 0.009311 5 6 0 -0.023241 2.397152 0.011092 6 6 0 -1.260677 1.772370 0.007925 7 6 0 -1.304372 0.383689 0.001725 8 35 0 -3.070606 -0.406273 -0.001408 9 1 0 -2.173873 2.350481 0.010155 10 1 0 0.030619 3.478845 0.015491 11 1 0 2.110073 2.136029 0.011559 12 7 0 2.243776 -0.545656 0.005134 13 6 0 3.565988 -0.182551 -0.009574 14 6 0 4.539081 -1.341605 0.023579 15 1 0 5.253905 -1.219702 -0.790771 16 1 0 5.094788 -1.301841 0.962571 17 1 0 4.062392 -2.317570 -0.061993 18 8 0 3.958308 0.977956 -0.040039 19 1 0 2.081929 -1.539469 0.028959 20 1 0 -1.226199 -2.290997 -0.035604 21 1 0 0.308566 -2.329725 -0.888038 22 1 0 0.271166 -2.341155 0.880159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7146233 0.3125049 0.2652123 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 930.6283565015 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.01D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 8.05D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385176/Gau-300103.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000447 0.000093 0.000024 Ang= -0.05 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. Inv3: Mode=1 IEnd= 10614483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 938 287. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 114. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1543 486. Error on total polarization charges = 0.01896 SCF Done: E(RB3LYP) = -3053.27602990 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000005852 -0.000044394 -0.000001643 2 6 0.000000054 -0.000004897 -0.000003981 3 6 -0.000019249 0.000030997 0.000019189 4 6 0.000010001 0.000000839 -0.000006202 5 6 -0.000007446 0.000012839 0.000000722 6 6 0.000008783 -0.000010758 0.000004776 7 6 0.000000834 0.000024788 -0.000013240 8 35 0.000000443 0.000001862 0.000002399 9 1 0.000000295 0.000002343 -0.000000050 10 1 0.000001738 -0.000005229 -0.000000564 11 1 0.000003869 -0.000013341 -0.000000865 12 7 -0.000039501 -0.000127792 0.000004422 13 6 -0.000068145 0.000138196 -0.000022734 14 6 -0.000029717 -0.000005772 -0.000016490 15 1 0.000009688 0.000001207 0.000027093 16 1 0.000006774 0.000014835 0.000011462 17 1 0.000085633 -0.000072301 0.000016309 18 8 0.000050423 -0.000055167 -0.000088046 19 1 -0.000003857 0.000085200 0.000067687 20 1 0.000001087 -0.000016819 -0.000000693 21 1 -0.000011489 0.000025109 -0.000004993 22 1 0.000005633 0.000018255 0.000005443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138196 RMS 0.000036809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224260 RMS 0.000038499 Search for a local minimum. Step number 11 out of a maximum of 112 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 1 2 3 4 5 6 7 8 9 10 11 DE= -7.02D-07 DEPred=-1.71D-05 R= 4.10D-02 Trust test= 4.10D-02 RLast= 2.23D-01 DXMaxT set to 2.74D-01 ITU= -1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00007 0.00394 0.01257 0.01466 0.01541 Eigenvalues --- 0.01893 0.01966 0.02189 0.02191 0.02200 Eigenvalues --- 0.02244 0.02248 0.02256 0.02457 0.04472 Eigenvalues --- 0.06950 0.07114 0.07119 0.08101 0.15966 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16014 0.16110 0.16507 0.16658 0.17434 Eigenvalues --- 0.22080 0.22909 0.23503 0.24906 0.24998 Eigenvalues --- 0.25018 0.25485 0.27981 0.30556 0.31250 Eigenvalues --- 0.31692 0.31926 0.32580 0.34136 0.34486 Eigenvalues --- 0.35318 0.35630 0.35893 0.36151 0.40381 Eigenvalues --- 0.42065 0.43126 0.44963 0.46473 0.46790 Eigenvalues --- 0.47073 0.47697 0.50071 0.63994 0.93344 Eigenvalue 1 is 7.26D-05 Eigenvector: D40 D39 D41 D43 D42 1 0.42524 0.42034 0.40322 0.39473 0.38984 D44 D35 D22 D20 D36 1 0.37272 -0.08978 -0.06922 -0.06306 -0.05834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.66246663D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83953 1.23442 -2.00000 0.92605 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01194601 RMS(Int)= 0.00015328 Iteration 2 RMS(Cart)= 0.00017224 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84695 0.00000 -0.00001 -0.00000 -0.00002 2.84693 R2 2.05127 -0.00000 0.00000 -0.00000 0.00000 2.05127 R3 2.06776 0.00002 0.00003 0.00008 0.00010 2.06786 R4 2.06850 -0.00001 -0.00005 -0.00008 -0.00012 2.06837 R5 2.67960 0.00001 -0.00002 0.00003 0.00001 2.67961 R6 2.63416 -0.00001 -0.00000 -0.00003 -0.00003 2.63413 R7 2.63928 -0.00001 -0.00004 -0.00004 -0.00008 2.63920 R8 2.66420 0.00001 0.00003 0.00007 0.00009 2.66430 R9 2.62329 -0.00000 0.00001 0.00002 0.00003 2.62332 R10 2.03518 0.00000 0.00001 0.00001 0.00002 2.03520 R11 2.61958 -0.00000 -0.00002 -0.00002 -0.00004 2.61954 R12 2.04665 -0.00000 -0.00000 -0.00000 -0.00000 2.04665 R13 2.62555 0.00001 0.00003 0.00002 0.00005 2.62560 R14 2.04243 -0.00000 0.00000 0.00000 0.00000 2.04243 R15 3.65633 -0.00000 -0.00001 -0.00003 -0.00003 3.65630 R16 2.59127 0.00003 -0.00014 -0.00003 -0.00018 2.59110 R17 1.90331 -0.00007 0.00008 -0.00016 -0.00008 1.90322 R18 2.86056 0.00002 -0.00008 0.00009 0.00000 2.86056 R19 2.31568 -0.00007 0.00011 0.00003 0.00013 2.31582 R20 2.06058 0.00001 0.00012 0.00037 0.00049 2.06107 R21 2.06326 -0.00001 -0.00017 -0.00041 -0.00059 2.06268 R22 2.05890 -0.00006 0.00002 -0.00019 -0.00017 2.05873 A1 1.94514 0.00000 0.00000 -0.00000 -0.00000 1.94514 A2 1.94326 -0.00000 0.00001 0.00005 0.00006 1.94332 A3 1.94404 0.00000 -0.00000 -0.00003 -0.00003 1.94401 A4 1.87347 -0.00000 -0.00001 -0.00010 -0.00011 1.87336 A5 1.87280 -0.00000 0.00002 0.00004 0.00006 1.87286 A6 1.88161 0.00000 -0.00001 0.00004 0.00003 1.88163 A7 2.09382 0.00002 0.00002 0.00009 0.00011 2.09393 A8 2.15445 -0.00001 0.00002 -0.00006 -0.00004 2.15441 A9 2.03491 -0.00001 -0.00004 -0.00003 -0.00006 2.03485 A10 2.11121 0.00001 0.00006 0.00006 0.00011 2.11132 A11 2.04108 0.00001 0.00007 -0.00001 0.00006 2.04114 A12 2.13090 -0.00002 -0.00013 -0.00004 -0.00017 2.13072 A13 2.09200 -0.00000 -0.00001 -0.00003 -0.00004 2.09195 A14 2.08234 -0.00000 -0.00005 -0.00002 -0.00007 2.08227 A15 2.10885 0.00000 0.00006 0.00006 0.00012 2.10896 A16 2.10741 -0.00000 -0.00003 -0.00001 -0.00004 2.10738 A17 2.08766 -0.00000 0.00001 0.00000 0.00001 2.08767 A18 2.08811 0.00000 0.00002 0.00001 0.00003 2.08814 A19 2.06982 0.00001 0.00003 0.00004 0.00006 2.06988 A20 2.10965 -0.00000 -0.00000 -0.00000 -0.00001 2.10964 A21 2.10372 -0.00000 -0.00002 -0.00003 -0.00005 2.10367 A22 2.15102 -0.00000 -0.00001 -0.00002 -0.00003 2.15099 A23 2.10934 0.00000 0.00003 0.00002 0.00004 2.10939 A24 2.02283 -0.00000 -0.00002 -0.00000 -0.00002 2.02281 A25 2.26799 -0.00002 -0.00002 0.00008 0.00004 2.26804 A26 2.01478 -0.00000 0.00011 -0.00023 -0.00014 2.01464 A27 2.00037 0.00002 -0.00004 0.00019 0.00013 2.00050 A28 2.00079 0.00022 -0.00031 0.00088 0.00058 2.00137 A29 2.16488 -0.00003 0.00003 -0.00016 -0.00012 2.16476 A30 2.11750 -0.00020 0.00026 -0.00071 -0.00044 2.11705 A31 1.89595 -0.00004 -0.00004 -0.00082 -0.00086 1.89510 A32 1.89456 -0.00003 0.00063 0.00040 0.00103 1.89559 A33 1.98549 0.00013 -0.00080 0.00091 0.00011 1.98560 A34 1.88027 -0.00001 0.00011 -0.00054 -0.00043 1.87984 A35 1.90530 0.00000 -0.00014 -0.00098 -0.00113 1.90417 A36 1.89954 -0.00005 0.00028 0.00096 0.00124 1.90078 D1 -3.12173 -0.00002 -0.00180 -0.00462 -0.00641 -3.12814 D2 0.01985 -0.00001 -0.00201 -0.00438 -0.00639 0.01346 D3 -1.03042 -0.00002 -0.00181 -0.00471 -0.00652 -1.03694 D4 2.11115 -0.00002 -0.00202 -0.00447 -0.00649 2.10466 D5 1.07047 -0.00002 -0.00182 -0.00465 -0.00647 1.06401 D6 -2.07114 -0.00001 -0.00203 -0.00441 -0.00644 -2.07758 D7 3.13872 0.00001 0.00015 0.00113 0.00129 3.14001 D8 -0.00431 -0.00000 0.00040 0.00137 0.00177 -0.00254 D9 -0.00286 0.00001 0.00035 0.00091 0.00127 -0.00159 D10 3.13730 -0.00001 0.00060 0.00115 0.00175 3.13905 D11 -3.13912 -0.00001 0.00002 -0.00061 -0.00060 -3.13972 D12 0.00242 -0.00001 -0.00003 -0.00056 -0.00059 0.00183 D13 0.00245 -0.00000 -0.00019 -0.00039 -0.00057 0.00187 D14 -3.13919 -0.00000 -0.00024 -0.00033 -0.00057 -3.13976 D15 0.00145 -0.00001 -0.00028 -0.00090 -0.00118 0.00027 D16 -3.13939 -0.00001 -0.00037 -0.00123 -0.00160 -3.14099 D17 -3.13863 0.00001 -0.00054 -0.00114 -0.00169 -3.14032 D18 0.00371 0.00000 -0.00063 -0.00148 -0.00211 0.00160 D19 3.12267 0.00000 -0.00073 0.00140 0.00067 3.12334 D20 -0.02972 0.00003 0.00159 0.00562 0.00722 -0.02250 D21 -0.02037 -0.00002 -0.00048 0.00163 0.00116 -0.01921 D22 3.11042 0.00001 0.00185 0.00586 0.00771 3.11813 D23 0.00054 0.00000 0.00003 0.00031 0.00034 0.00088 D24 -3.14157 -0.00000 0.00016 0.00015 0.00030 -3.14127 D25 3.14137 0.00001 0.00012 0.00065 0.00077 -3.14105 D26 -0.00075 0.00000 0.00025 0.00048 0.00073 -0.00001 D27 -0.00098 0.00000 0.00013 0.00021 0.00034 -0.00064 D28 3.14067 -0.00000 0.00015 0.00003 0.00018 3.14085 D29 3.14113 0.00001 0.00001 0.00038 0.00038 3.14151 D30 -0.00040 0.00000 0.00002 0.00019 0.00022 -0.00018 D31 -0.00058 0.00000 -0.00005 -0.00017 -0.00022 -0.00080 D32 3.14106 -0.00000 -0.00001 -0.00022 -0.00022 3.14083 D33 3.14095 0.00000 -0.00007 0.00002 -0.00005 3.14090 D34 -0.00060 -0.00000 -0.00002 -0.00003 -0.00006 -0.00066 D35 3.12296 -0.00004 0.00373 0.00802 0.01175 3.13470 D36 -0.01238 0.00000 0.00243 0.00670 0.00913 -0.00325 D37 -0.00791 -0.00007 0.00142 0.00382 0.00524 -0.00267 D38 3.13994 -0.00003 0.00012 0.00250 0.00263 -3.14062 D39 2.24328 0.00004 -0.00976 -0.02762 -0.03738 2.20591 D40 -1.99995 -0.00001 -0.00930 -0.02849 -0.03779 -2.03773 D41 0.11748 -0.00002 -0.00900 -0.02637 -0.03538 0.08210 D42 -0.90438 -0.00001 -0.00851 -0.02634 -0.03484 -0.93922 D43 1.13557 -0.00006 -0.00805 -0.02721 -0.03525 1.10033 D44 -3.03019 -0.00006 -0.00775 -0.02509 -0.03284 -3.06303 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.051736 0.001800 NO RMS Displacement 0.011947 0.001200 NO Predicted change in Energy=-3.634978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001225 0.017864 -0.000734 2 6 0 0.000041 0.009888 1.505776 3 6 0 1.228979 0.005278 2.213153 4 6 0 1.254440 -0.000232 3.609515 5 6 0 0.063332 -0.001574 4.322513 6 6 0 -1.156596 0.001447 3.664243 7 6 0 -1.162509 0.006632 2.274855 8 35 0 -2.906607 0.009242 1.437191 9 1 0 -2.085207 -0.000277 4.217258 10 1 0 0.087716 -0.005547 5.405271 11 1 0 2.203046 -0.003081 4.119440 12 7 0 2.409712 0.005337 1.442668 13 6 0 3.721412 0.020701 1.841738 14 6 0 4.726413 0.005467 0.709856 15 1 0 5.410798 0.844438 0.841443 16 1 0 5.311419 -0.913682 0.775827 17 1 0 4.274353 0.065949 -0.279512 18 8 0 4.081793 0.041158 3.012849 19 1 0 2.274927 -0.011774 0.444731 20 1 0 -1.011771 0.034265 -0.396727 21 1 0 0.517692 0.896988 -0.394795 22 1 0 0.492497 -0.871442 -0.404939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506531 0.000000 3 C 2.532756 1.417989 0.000000 4 C 3.822424 2.449355 1.396606 0.000000 5 C 4.323772 2.817471 2.410017 1.388202 0.000000 6 C 3.842813 2.448849 2.792247 2.411657 1.386200 7 C 2.554802 1.393921 2.392285 2.760979 2.386557 8 Br 3.241750 2.907457 4.207755 4.693974 4.140741 9 H 4.704760 3.420599 3.873022 3.394494 2.151115 10 H 5.406787 3.900511 3.390017 2.141497 1.083040 11 H 4.672802 3.418280 2.140749 1.076979 2.149330 12 N 2.810015 2.410501 1.409885 2.455588 3.714708 13 C 4.153642 3.736521 2.520002 3.035034 4.419988 14 C 4.780759 4.792922 3.806829 4.523567 5.898786 15 H 5.539177 5.514898 4.480333 5.064682 6.436534 16 H 5.449313 5.440271 4.424558 5.032223 6.399480 17 H 4.284927 4.632509 3.935907 4.924306 6.238261 18 O 5.074767 4.351201 2.962997 2.889923 4.226710 19 H 2.319523 2.510257 2.054656 3.325265 4.464129 20 H 1.085487 2.154965 3.439952 4.602920 4.840284 21 H 1.094265 2.160342 2.846483 4.169208 4.823572 22 H 1.094536 2.161038 2.857525 4.177967 4.825936 6 7 8 9 10 6 C 0.000000 7 C 1.389410 0.000000 8 Br 2.832378 1.934830 0.000000 9 H 1.080808 2.150430 2.898891 0.000000 10 H 2.139986 3.370863 4.971102 2.476489 0.000000 11 H 3.390341 3.837909 5.770889 4.289369 2.475477 12 N 4.201661 3.667874 5.316323 5.282298 4.592821 13 C 5.207385 4.903109 6.640363 6.273783 5.089519 14 C 6.583177 6.093327 7.667596 7.661597 6.600345 15 H 7.197881 6.779746 8.380435 8.264366 7.063016 16 H 7.142523 6.708638 8.296092 8.209010 7.038717 17 H 6.712121 6.007311 7.383527 7.789052 7.060439 18 O 5.278883 5.296087 7.163899 6.283646 4.656019 19 H 4.705399 3.894312 5.275766 5.765662 5.421336 20 H 4.063684 2.675974 2.637097 4.737332 5.905390 21 H 4.481185 3.277627 3.983727 5.371331 5.885593 22 H 4.476571 3.269764 3.965218 5.363599 5.888307 11 12 13 14 15 11 H 0.000000 12 N 2.684751 0.000000 13 C 2.737504 1.371150 0.000000 14 C 4.241783 2.429840 1.513743 0.000000 15 H 4.664035 3.173654 2.129121 1.090674 0.000000 16 H 4.655205 3.115956 2.130108 1.091522 1.762148 17 H 4.862701 2.538989 2.192600 1.089433 1.775976 18 O 2.180870 2.294037 1.225477 2.391775 2.669553 19 H 3.675422 1.007143 2.011219 2.465841 3.274777 20 H 5.543663 3.884682 5.235832 5.843981 6.590814 21 H 4.901923 2.784070 4.004220 4.441666 5.047131 22 H 4.914268 2.803231 4.033531 4.465175 5.356061 16 17 18 19 20 16 H 0.000000 17 H 1.774521 0.000000 18 O 2.725430 3.298080 0.000000 19 H 3.184862 2.127974 3.140508 0.000000 20 H 6.500479 5.287519 6.129408 3.393016 0.000000 21 H 5.256301 3.849210 5.004727 2.149076 1.756004 22 H 4.961654 3.898317 5.039560 2.153608 1.755903 21 22 21 H 0.000000 22 H 1.768638 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205616 -1.922838 -0.005256 2 6 0 -0.163257 -0.416913 0.000403 3 6 0 1.084518 0.256680 0.005314 4 6 0 1.148061 1.651835 0.008703 5 6 0 -0.023152 2.397063 0.007600 6 6 0 -1.260581 1.772317 0.004212 7 6 0 -1.304394 0.383601 0.001160 8 35 0 -3.070693 -0.406173 -0.002134 9 1 0 -2.173759 2.350462 0.004034 10 1 0 0.030761 3.478758 0.009934 11 1 0 2.110223 2.135693 0.011840 12 7 0 2.243789 -0.545730 0.007776 13 6 0 3.565905 -0.182619 -0.006718 14 6 0 4.539633 -1.341473 0.011395 15 1 0 5.228266 -1.229923 -0.827002 16 1 0 5.125220 -1.290044 0.931103 17 1 0 4.060814 -2.318233 -0.048075 18 8 0 3.958126 0.978191 -0.028570 19 1 0 2.081809 -1.539590 0.026271 20 1 0 -1.226572 -2.291139 -0.022190 21 1 0 0.303313 -2.332289 -0.883184 22 1 0 0.275925 -2.338966 0.885229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7148195 0.3124903 0.2651999 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 930.6271002486 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.00D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 8.04D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385176/Gau-300103.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000136 -0.000072 -0.000000 Ang= 0.02 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. Inv3: Mode=1 IEnd= 10682307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1286 560. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 960 269. Error on total polarization charges = 0.01897 SCF Done: E(RB3LYP) = -3053.27603322 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000000762 -0.000014955 -0.000004960 2 6 0.000002736 -0.000016635 -0.000000407 3 6 0.000032195 -0.000031667 0.000003620 4 6 -0.000010973 -0.000010261 0.000024507 5 6 0.000008054 0.000001381 -0.000002033 6 6 -0.000009463 -0.000004400 -0.000006849 7 6 -0.000000052 0.000018217 0.000014582 8 35 -0.000002484 0.000004674 0.000001478 9 1 0.000000761 -0.000000797 0.000001110 10 1 0.000000013 -0.000008202 0.000000351 11 1 -0.000011216 0.000016641 -0.000001198 12 7 -0.000088792 -0.000062409 -0.000031915 13 6 0.000001641 0.000086093 0.000096164 14 6 -0.000077075 0.000075521 -0.000023958 15 1 -0.000000785 -0.000011116 0.000022541 16 1 0.000002480 -0.000049300 0.000041862 17 1 0.000081528 -0.000092466 -0.000035613 18 8 0.000052529 -0.000026097 -0.000126522 19 1 0.000015975 0.000115899 0.000026454 20 1 0.000003263 -0.000013454 0.000001621 21 1 -0.000005624 0.000015502 -0.000006236 22 1 0.000006052 0.000007831 0.000005399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126522 RMS 0.000039335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164758 RMS 0.000039386 Search for a local minimum. Step number 12 out of a maximum of 112 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 1 2 3 4 5 6 7 8 9 10 11 12 DE= -3.32D-06 DEPred=-3.63D-06 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 9.09D-02 DXNew= 4.6015D-01 2.7266D-01 Trust test= 9.13D-01 RLast= 9.09D-02 DXMaxT set to 2.74D-01 ITU= 1 -1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00006 0.00321 0.01377 0.01464 0.01539 Eigenvalues --- 0.01892 0.01967 0.02189 0.02194 0.02204 Eigenvalues --- 0.02245 0.02248 0.02257 0.02704 0.04226 Eigenvalues --- 0.07093 0.07114 0.07124 0.08193 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16030 0.16190 0.16318 0.16660 0.18505 Eigenvalues --- 0.22082 0.22969 0.23529 0.24913 0.25000 Eigenvalues --- 0.25020 0.25477 0.25941 0.30714 0.31205 Eigenvalues --- 0.31694 0.32007 0.32802 0.34111 0.34450 Eigenvalues --- 0.35319 0.35630 0.35893 0.36158 0.40453 Eigenvalues --- 0.42103 0.43165 0.44989 0.46372 0.46774 Eigenvalues --- 0.47074 0.47717 0.49714 0.65661 0.93119 Eigenvalue 1 is 5.97D-05 Eigenvector: D40 D39 D41 D43 D42 1 -0.42687 -0.42109 -0.40565 -0.39667 -0.39089 D44 D35 D22 D20 D37 1 -0.37545 0.07237 0.06555 0.05849 0.05480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.37349069D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.43046 -2.00000 0.56954 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04316156 RMS(Int)= 0.00242168 Iteration 2 RMS(Cart)= 0.00256468 RMS(Int)= 0.00000609 Iteration 3 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000378 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84693 0.00001 0.00002 -0.00001 0.00001 2.84694 R2 2.05127 -0.00000 -0.00001 -0.00000 -0.00001 2.05126 R3 2.06786 0.00001 0.00009 0.00008 0.00017 2.06803 R4 2.06837 -0.00001 -0.00011 -0.00010 -0.00020 2.06817 R5 2.67961 0.00000 0.00004 -0.00001 0.00002 2.67964 R6 2.63413 0.00001 -0.00001 0.00003 0.00001 2.63414 R7 2.63920 0.00002 -0.00002 -0.00000 -0.00003 2.63918 R8 2.66430 0.00001 0.00012 0.00001 0.00013 2.66442 R9 2.62332 -0.00000 0.00001 0.00001 0.00002 2.62334 R10 2.03520 -0.00001 -0.00001 0.00000 -0.00000 2.03519 R11 2.61954 0.00000 -0.00003 -0.00001 -0.00004 2.61950 R12 2.04665 0.00000 -0.00000 0.00000 -0.00000 2.04665 R13 2.62560 -0.00001 0.00002 0.00001 0.00002 2.62563 R14 2.04243 -0.00000 0.00000 0.00000 0.00000 2.04243 R15 3.65630 0.00000 -0.00003 -0.00001 -0.00004 3.65626 R16 2.59110 0.00005 -0.00020 -0.00031 -0.00051 2.59059 R17 1.90322 -0.00003 -0.00025 0.00020 -0.00005 1.90317 R18 2.86056 -0.00000 0.00004 -0.00033 -0.00029 2.86027 R19 2.31582 -0.00011 0.00007 0.00011 0.00018 2.31600 R20 2.06107 -0.00001 0.00123 0.00043 0.00166 2.06273 R21 2.06268 0.00004 -0.00109 -0.00041 -0.00150 2.06118 R22 2.05873 -0.00001 -0.00040 0.00015 -0.00025 2.05848 A1 1.94514 0.00000 -0.00003 -0.00003 -0.00007 1.94508 A2 1.94332 0.00000 0.00020 0.00018 0.00038 1.94370 A3 1.94401 -0.00001 -0.00012 -0.00014 -0.00027 1.94374 A4 1.87336 -0.00000 -0.00046 -0.00010 -0.00057 1.87279 A5 1.87286 0.00000 0.00033 0.00009 0.00042 1.87329 A6 1.88163 0.00000 0.00009 0.00000 0.00009 1.88172 A7 2.09393 -0.00001 0.00016 0.00002 0.00018 2.09411 A8 2.15441 0.00000 -0.00011 -0.00000 -0.00011 2.15430 A9 2.03485 0.00001 -0.00005 -0.00002 -0.00007 2.03477 A10 2.11132 -0.00001 0.00008 -0.00000 0.00008 2.11140 A11 2.04114 -0.00003 -0.00006 0.00009 0.00003 2.04117 A12 2.13072 0.00004 -0.00002 -0.00009 -0.00011 2.13062 A13 2.09195 0.00000 -0.00005 0.00003 -0.00002 2.09193 A14 2.08227 0.00000 -0.00008 -0.00006 -0.00014 2.08212 A15 2.10896 -0.00001 0.00013 0.00004 0.00017 2.10913 A16 2.10738 0.00000 -0.00001 -0.00002 -0.00003 2.10735 A17 2.08767 -0.00000 0.00000 0.00002 0.00002 2.08769 A18 2.08814 -0.00000 0.00001 0.00000 0.00001 2.08815 A19 2.06988 -0.00000 0.00005 -0.00001 0.00004 2.06992 A20 2.10964 0.00000 -0.00002 0.00000 -0.00001 2.10963 A21 2.10367 0.00000 -0.00004 0.00001 -0.00003 2.10364 A22 2.15099 0.00000 -0.00002 0.00002 0.00001 2.15100 A23 2.10939 0.00000 0.00003 0.00001 0.00004 2.10942 A24 2.02281 -0.00001 -0.00001 -0.00003 -0.00004 2.02276 A25 2.26804 0.00000 0.00004 -0.00019 -0.00013 2.26790 A26 2.01464 0.00001 -0.00017 0.00047 0.00032 2.01496 A27 2.00050 -0.00001 0.00008 -0.00027 -0.00018 2.00032 A28 2.00137 0.00012 0.00190 -0.00062 0.00126 2.00263 A29 2.16476 0.00004 0.00002 0.00037 0.00038 2.16514 A30 2.11705 -0.00016 -0.00190 0.00026 -0.00165 2.11540 A31 1.89510 -0.00003 -0.00136 -0.00037 -0.00172 1.89338 A32 1.89559 -0.00011 -0.00020 0.00009 -0.00012 1.89547 A33 1.98560 0.00016 0.00265 -0.00019 0.00246 1.98805 A34 1.87984 0.00002 -0.00167 0.00005 -0.00162 1.87822 A35 1.90417 -0.00000 -0.00251 -0.00080 -0.00331 1.90087 A36 1.90078 -0.00005 0.00286 0.00122 0.00407 1.90486 D1 -3.12814 -0.00002 -0.00246 -0.00376 -0.00623 -3.13436 D2 0.01346 -0.00001 -0.00195 -0.00443 -0.00639 0.00707 D3 -1.03694 -0.00001 -0.00293 -0.00380 -0.00673 -1.04367 D4 2.10466 -0.00001 -0.00243 -0.00447 -0.00689 2.09776 D5 1.06401 -0.00001 -0.00277 -0.00377 -0.00654 1.05747 D6 -2.07758 -0.00001 -0.00227 -0.00444 -0.00670 -2.08428 D7 3.14001 0.00001 0.00069 0.00001 0.00070 3.14071 D8 -0.00254 -0.00001 0.00131 0.00082 0.00213 -0.00041 D9 -0.00159 0.00000 0.00022 0.00064 0.00085 -0.00074 D10 3.13905 -0.00001 0.00083 0.00144 0.00228 3.14133 D11 -3.13972 -0.00001 -0.00070 -0.00010 -0.00080 -3.14053 D12 0.00183 -0.00001 -0.00044 -0.00028 -0.00071 0.00112 D13 0.00187 -0.00001 -0.00021 -0.00075 -0.00096 0.00091 D14 -3.13976 -0.00000 0.00005 -0.00092 -0.00087 -3.14063 D15 0.00027 0.00000 -0.00015 -0.00004 -0.00019 0.00008 D16 -3.14099 0.00000 -0.00114 -0.00002 -0.00116 3.14104 D17 -3.14032 0.00002 -0.00080 -0.00090 -0.00169 3.14117 D18 0.00160 0.00002 -0.00178 -0.00087 -0.00266 -0.00106 D19 3.12334 0.00002 0.01311 0.00350 0.01661 3.13995 D20 -0.02250 0.00002 0.01494 0.00704 0.02198 -0.00052 D21 -0.01921 0.00000 0.01373 0.00432 0.01805 -0.00116 D22 3.11813 0.00001 0.01556 0.00786 0.02343 3.14156 D23 0.00088 -0.00000 0.00006 -0.00048 -0.00042 0.00046 D24 -3.14127 -0.00001 -0.00009 0.00008 -0.00000 -3.14127 D25 -3.14105 -0.00000 0.00107 -0.00050 0.00056 -3.14048 D26 -0.00001 -0.00001 0.00091 0.00006 0.00098 0.00097 D27 -0.00064 0.00000 -0.00005 0.00038 0.00033 -0.00031 D28 3.14085 0.00000 -0.00018 0.00054 0.00037 3.14122 D29 3.14151 0.00000 0.00010 -0.00018 -0.00008 3.14143 D30 -0.00018 0.00000 -0.00002 -0.00003 -0.00005 -0.00023 D31 -0.00080 0.00001 0.00013 0.00025 0.00039 -0.00041 D32 3.14083 0.00000 -0.00012 0.00042 0.00030 3.14113 D33 3.14090 0.00001 0.00026 0.00010 0.00035 3.14125 D34 -0.00066 0.00000 0.00000 0.00026 0.00027 -0.00039 D35 3.13470 -0.00011 0.01236 0.00632 0.01868 -3.12980 D36 -0.00325 -0.00005 0.00705 0.00285 0.00990 0.00665 D37 -0.00267 -0.00012 0.01054 0.00280 0.01335 0.01068 D38 -3.14062 -0.00006 0.00523 -0.00067 0.00456 -3.13606 D39 2.20591 0.00005 -0.10405 -0.04614 -0.15019 2.05571 D40 -2.03773 -0.00000 -0.10689 -0.04623 -0.15312 -2.19085 D41 0.08210 -0.00003 -0.10163 -0.04473 -0.14635 -0.06425 D42 -0.93922 -0.00000 -0.09890 -0.04277 -0.14168 -1.08090 D43 1.10033 -0.00006 -0.10174 -0.04286 -0.14460 0.95572 D44 -3.06303 -0.00009 -0.09648 -0.04136 -0.13783 3.08232 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.203282 0.001800 NO RMS Displacement 0.043166 0.001200 NO Predicted change in Energy=-9.591850D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002364 0.023189 -0.000882 2 6 0 -0.000460 0.013456 1.505623 3 6 0 1.228637 0.001336 2.212662 4 6 0 1.254545 -0.006773 3.608990 5 6 0 0.063665 -0.003075 4.322379 6 6 0 -1.156399 0.008058 3.664496 7 6 0 -1.162750 0.015823 2.275110 8 35 0 -2.907098 0.030364 1.438141 9 1 0 -2.084837 0.010608 4.217801 10 1 0 0.088354 -0.009091 5.405119 11 1 0 2.203363 -0.016445 4.118433 12 7 0 2.409242 -0.001467 1.441864 13 6 0 3.720760 -0.010511 1.840801 14 6 0 4.726951 0.005548 0.710195 15 1 0 5.319342 0.919135 0.787118 16 1 0 5.405289 -0.839260 0.836081 17 1 0 4.277877 -0.041623 -0.281107 18 8 0 4.081772 -0.024766 3.011912 19 1 0 2.274485 0.005003 0.443824 20 1 0 -1.013110 0.039260 -0.396365 21 1 0 0.515221 0.903385 -0.394553 22 1 0 0.492169 -0.865110 -0.406022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506538 0.000000 3 C 2.532907 1.418002 0.000000 4 C 3.822551 2.449408 1.396592 0.000000 5 C 4.323845 2.817534 2.409997 1.388212 0.000000 6 C 3.842789 2.448868 2.792179 2.411628 1.386178 7 C 2.554739 1.393928 2.392246 2.760989 2.386579 8 Br 3.241654 2.907470 4.207734 4.693957 4.140698 9 H 4.704693 3.420606 3.872955 3.394470 2.151089 10 H 5.406859 3.900573 3.390006 2.141515 1.083038 11 H 4.672854 3.418261 2.140647 1.076978 2.149438 12 N 2.810333 2.410592 1.409953 2.455563 3.714714 13 C 4.153864 3.736361 2.519741 3.034587 4.419573 14 C 4.782506 4.793869 3.807312 4.523358 5.898660 15 H 5.453826 5.443969 4.428137 5.034168 6.400835 16 H 5.539588 5.513396 4.477276 5.060705 6.433228 17 H 4.289894 4.636766 3.939364 4.926926 6.241246 18 O 5.075372 4.351435 2.963083 2.889643 4.226462 19 H 2.319944 2.510550 2.054896 3.325461 4.464412 20 H 1.085483 2.154921 3.440042 4.602961 4.840225 21 H 1.094357 2.160687 2.849601 4.171732 4.824419 22 H 1.094429 2.160775 2.854929 4.175917 4.825401 6 7 8 9 10 6 C 0.000000 7 C 1.389422 0.000000 8 Br 2.832331 1.934807 0.000000 9 H 1.080810 2.150422 2.898794 0.000000 10 H 2.139970 3.370881 4.971036 2.476464 0.000000 11 H 3.390378 3.837916 5.770872 4.289437 2.475658 12 N 4.201664 3.667933 5.316437 5.282303 4.592818 13 C 5.207003 4.902855 6.640203 6.273398 5.089080 14 C 6.583442 6.094067 7.668718 7.661839 6.599933 15 H 7.144550 6.711752 8.299883 8.210778 7.039232 16 H 7.195389 6.777987 8.379409 8.261979 7.059397 17 H 6.715772 6.011486 7.388156 7.792754 7.063025 18 O 5.278767 5.296181 7.164084 6.283509 4.655650 19 H 4.705709 3.894652 5.276184 5.765988 5.421606 20 H 4.063508 2.675766 2.636794 4.737082 5.905318 21 H 4.480157 3.275738 3.979096 5.369466 5.886512 22 H 4.477646 3.271585 3.969613 5.365405 5.887716 11 12 13 14 15 11 H 0.000000 12 N 2.684517 0.000000 13 C 2.736810 1.370879 0.000000 14 C 4.240880 2.430466 1.513589 0.000000 15 H 4.656425 3.121679 2.128370 1.091552 0.000000 16 H 4.658668 3.169411 2.129302 1.090729 1.761175 17 H 4.864174 2.542053 2.194047 1.089299 1.774489 18 O 2.180110 2.294112 1.225575 2.390623 2.715187 19 H 3.675359 1.007117 2.010844 2.466889 3.197599 20 H 5.543664 3.885002 5.236116 5.845846 6.501905 21 H 4.905401 2.788996 4.013414 4.445813 4.947340 22 H 4.911121 2.799238 4.025215 4.465128 5.282870 16 17 18 19 20 16 H 0.000000 17 H 1.776342 0.000000 18 O 2.673824 3.298896 0.000000 19 H 3.266279 2.131027 3.140421 0.000000 20 H 6.594435 5.292860 6.130112 3.393431 0.000000 21 H 5.335170 3.881171 5.018541 2.145921 1.755708 22 H 5.067765 3.876251 5.027296 2.157774 1.756087 21 22 21 H 0.000000 22 H 1.768682 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206241 -1.923135 0.002702 2 6 0 -0.163454 -0.417206 0.001328 3 6 0 1.084402 0.256282 0.001934 4 6 0 1.148188 1.651415 -0.000376 5 6 0 -0.022922 2.396818 -0.003219 6 6 0 -1.260410 1.772229 -0.003246 7 6 0 -1.304458 0.383507 -0.000744 8 35 0 -3.070902 -0.405892 -0.000170 9 1 0 -2.173511 2.350496 -0.005108 10 1 0 0.031136 3.478505 -0.005305 11 1 0 2.110504 2.134974 0.000675 12 7 0 2.243680 -0.546235 0.004357 13 6 0 3.565558 -0.182986 0.003734 14 6 0 4.540637 -1.340572 -0.009158 15 1 0 5.130018 -1.286358 -0.926315 16 1 0 5.226629 -1.227044 0.831208 17 1 0 4.065117 -2.318954 0.047617 18 8 0 3.958250 0.977967 0.007511 19 1 0 2.081890 -1.540270 0.005930 20 1 0 -1.227406 -2.291145 -0.005269 21 1 0 0.295787 -2.337058 -0.877214 22 1 0 0.281856 -2.335120 0.891412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7153694 0.3124446 0.2651749 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 930.6217331616 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.99D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 8.04D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385176/Gau-300103.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000650 -0.000230 0.000004 Ang= 0.08 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10704963. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1635 192. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1130 116. Error on total polarization charges = 0.01897 SCF Done: E(RB3LYP) = -3053.27603625 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000003851 -0.000013615 -0.000002296 2 6 -0.000001717 0.000004010 0.000012426 3 6 0.000035135 -0.000002800 -0.000051346 4 6 -0.000017161 -0.000033640 0.000020400 5 6 0.000024632 0.000006308 -0.000002876 6 6 -0.000023509 -0.000003913 -0.000012833 7 6 0.000006202 0.000017704 0.000026703 8 35 -0.000009060 0.000004907 -0.000000918 9 1 0.000001343 -0.000002802 0.000001092 10 1 0.000001080 -0.000010982 0.000000827 11 1 -0.000016060 0.000020858 0.000008684 12 7 -0.000142307 -0.000065065 -0.000063328 13 6 0.000231853 -0.000009615 0.000224900 14 6 0.000156255 0.000046007 0.000056536 15 1 -0.000041888 0.000042827 -0.000044529 16 1 -0.000067478 -0.000088409 -0.000027484 17 1 -0.000066057 0.000006080 -0.000033620 18 8 -0.000089699 0.000037546 -0.000100564 19 1 -0.000007228 0.000043258 -0.000018083 20 1 0.000000881 -0.000022868 0.000001477 21 1 0.000005283 0.000012782 0.000002074 22 1 0.000015648 0.000011423 0.000002760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231853 RMS 0.000057652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146407 RMS 0.000036427 Search for a local minimum. Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -3.03D-06 DEPred=-9.59D-06 R= 3.16D-01 Trust test= 3.16D-01 RLast= 3.61D-01 DXMaxT set to 2.74D-01 ITU= 0 1 -1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00022 0.00251 0.01340 0.01464 0.01538 Eigenvalues --- 0.01891 0.01966 0.02186 0.02194 0.02200 Eigenvalues --- 0.02245 0.02248 0.02257 0.02514 0.04071 Eigenvalues --- 0.07044 0.07113 0.07124 0.08231 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16032 0.16112 0.16362 0.16660 0.17902 Eigenvalues --- 0.22082 0.22955 0.23519 0.24910 0.24999 Eigenvalues --- 0.25022 0.25433 0.25794 0.30658 0.31204 Eigenvalues --- 0.31693 0.32009 0.32784 0.34108 0.34448 Eigenvalues --- 0.35318 0.35630 0.35893 0.36158 0.40433 Eigenvalues --- 0.42103 0.43156 0.44997 0.46359 0.46772 Eigenvalues --- 0.47074 0.47715 0.49767 0.65323 0.93061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.37709344D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27808 -0.73785 0.46520 -1.58653 1.58111 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02556641 RMS(Int)= 0.00082102 Iteration 2 RMS(Cart)= 0.00088119 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84694 -0.00000 0.00000 -0.00001 -0.00001 2.84693 R2 2.05126 -0.00000 -0.00001 0.00000 -0.00001 2.05126 R3 2.06803 0.00001 0.00000 -0.00002 -0.00001 2.06802 R4 2.06817 -0.00000 0.00004 0.00004 0.00007 2.06825 R5 2.67964 -0.00003 -0.00005 0.00000 -0.00005 2.67959 R6 2.63414 0.00001 0.00002 0.00001 0.00003 2.63417 R7 2.63918 0.00003 0.00011 -0.00002 0.00008 2.63926 R8 2.66442 -0.00002 -0.00015 -0.00003 -0.00018 2.66425 R9 2.62334 -0.00001 -0.00003 -0.00002 -0.00005 2.62329 R10 2.03519 -0.00001 -0.00003 0.00002 -0.00001 2.03518 R11 2.61950 0.00001 0.00006 0.00001 0.00006 2.61956 R12 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 R13 2.62563 -0.00001 -0.00006 0.00000 -0.00005 2.62557 R14 2.04243 -0.00000 -0.00000 -0.00000 -0.00001 2.04243 R15 3.65626 0.00001 0.00006 0.00002 0.00008 3.65634 R16 2.59059 0.00014 0.00067 -0.00008 0.00059 2.59118 R17 1.90317 0.00002 -0.00000 0.00007 0.00007 1.90325 R18 2.86027 0.00002 0.00018 -0.00003 0.00015 2.86042 R19 2.31600 -0.00012 -0.00039 0.00005 -0.00035 2.31565 R20 2.06273 0.00001 -0.00096 -0.00007 -0.00103 2.06171 R21 2.06118 0.00002 0.00094 0.00002 0.00096 2.06214 R22 2.05848 0.00006 0.00042 -0.00013 0.00029 2.05877 A1 1.94508 0.00000 0.00006 0.00002 0.00008 1.94516 A2 1.94370 -0.00001 -0.00022 -0.00001 -0.00023 1.94346 A3 1.94374 -0.00000 0.00009 -0.00003 0.00005 1.94380 A4 1.87279 0.00001 0.00040 0.00009 0.00048 1.87327 A5 1.87329 0.00000 -0.00024 -0.00005 -0.00029 1.87300 A6 1.88172 -0.00000 -0.00008 -0.00001 -0.00009 1.88163 A7 2.09411 -0.00006 -0.00023 -0.00006 -0.00029 2.09383 A8 2.15430 0.00004 0.00013 0.00006 0.00018 2.15448 A9 2.03477 0.00002 0.00010 0.00000 0.00010 2.03488 A10 2.11140 -0.00002 -0.00014 0.00001 -0.00013 2.11126 A11 2.04117 -0.00005 -0.00014 0.00008 -0.00006 2.04111 A12 2.13062 0.00006 0.00028 -0.00008 0.00020 2.13081 A13 2.09193 0.00000 0.00005 0.00000 0.00005 2.09198 A14 2.08212 0.00001 0.00019 0.00000 0.00019 2.08231 A15 2.10913 -0.00002 -0.00023 -0.00000 -0.00024 2.10889 A16 2.10735 0.00001 0.00004 0.00001 0.00005 2.10740 A17 2.08769 -0.00000 -0.00002 -0.00002 -0.00004 2.08765 A18 2.08815 -0.00000 -0.00003 0.00001 -0.00001 2.08813 A19 2.06992 -0.00001 -0.00008 0.00000 -0.00008 2.06984 A20 2.10963 0.00000 0.00003 -0.00001 0.00002 2.10964 A21 2.10364 0.00001 0.00005 0.00001 0.00006 2.10370 A22 2.15100 -0.00000 0.00003 -0.00001 0.00001 2.15101 A23 2.10942 0.00001 -0.00003 0.00002 -0.00001 2.10941 A24 2.02276 -0.00000 0.00001 -0.00000 0.00000 2.02277 A25 2.26790 0.00004 0.00011 -0.00012 -0.00001 2.26789 A26 2.01496 -0.00002 -0.00011 0.00009 -0.00002 2.01494 A27 2.00032 -0.00002 0.00001 0.00003 0.00004 2.00036 A28 2.00263 -0.00015 -0.00075 -0.00046 -0.00120 2.00144 A29 2.16514 0.00001 -0.00004 -0.00013 -0.00015 2.16499 A30 2.11540 0.00014 0.00074 0.00060 0.00136 2.11676 A31 1.89338 0.00004 0.00086 0.00066 0.00153 1.89490 A32 1.89547 -0.00003 -0.00078 -0.00004 -0.00082 1.89466 A33 1.98805 -0.00009 -0.00112 -0.00057 -0.00169 1.98636 A34 1.87822 0.00008 0.00222 -0.00008 0.00214 1.88036 A35 1.90087 -0.00000 0.00183 0.00021 0.00205 1.90291 A36 1.90486 0.00001 -0.00282 -0.00016 -0.00297 1.90189 D1 -3.13436 -0.00002 -0.00061 -0.00072 -0.00134 -3.13570 D2 0.00707 -0.00002 -0.00063 -0.00031 -0.00094 0.00613 D3 -1.04367 -0.00001 -0.00022 -0.00061 -0.00083 -1.04450 D4 2.09776 -0.00000 -0.00023 -0.00020 -0.00043 2.09733 D5 1.05747 -0.00002 -0.00041 -0.00065 -0.00106 1.05641 D6 -2.08428 -0.00002 -0.00042 -0.00024 -0.00067 -2.08495 D7 3.14071 0.00001 0.00016 0.00027 0.00042 3.14113 D8 -0.00041 0.00000 -0.00104 -0.00038 -0.00142 -0.00183 D9 -0.00074 0.00000 0.00017 -0.00012 0.00005 -0.00069 D10 3.14133 -0.00000 -0.00103 -0.00076 -0.00179 3.13954 D11 -3.14053 -0.00001 -0.00022 -0.00029 -0.00051 -3.14103 D12 0.00112 -0.00001 -0.00039 -0.00007 -0.00046 0.00066 D13 0.00091 -0.00001 -0.00023 0.00011 -0.00012 0.00079 D14 -3.14063 -0.00001 -0.00040 0.00032 -0.00008 -3.14070 D15 0.00008 -0.00000 0.00004 -0.00000 0.00003 0.00011 D16 3.14104 0.00001 0.00116 -0.00026 0.00090 -3.14125 D17 3.14117 0.00001 0.00130 0.00068 0.00197 -3.14004 D18 -0.00106 0.00001 0.00242 0.00042 0.00284 0.00178 D19 3.13995 -0.00000 -0.01057 0.00106 -0.00951 3.13045 D20 -0.00052 0.00001 -0.01110 0.00040 -0.01070 -0.01121 D21 -0.00116 -0.00001 -0.01178 0.00041 -0.01137 -0.01253 D22 3.14156 0.00000 -0.01231 -0.00026 -0.01256 3.12899 D23 0.00046 -0.00000 -0.00020 0.00014 -0.00006 0.00041 D24 -3.14127 -0.00000 -0.00020 -0.00016 -0.00036 3.14155 D25 -3.14048 -0.00001 -0.00134 0.00041 -0.00093 -3.14142 D26 0.00097 -0.00001 -0.00134 0.00010 -0.00124 -0.00028 D27 -0.00031 0.00000 0.00014 -0.00015 -0.00001 -0.00032 D28 3.14122 0.00000 0.00031 -0.00035 -0.00004 3.14118 D29 3.14143 0.00000 0.00015 0.00015 0.00030 -3.14146 D30 -0.00023 0.00000 0.00031 -0.00004 0.00027 0.00004 D31 -0.00041 0.00000 0.00008 0.00002 0.00010 -0.00030 D32 3.14113 0.00000 0.00024 -0.00018 0.00006 3.14120 D33 3.14125 0.00000 -0.00009 0.00022 0.00013 3.14138 D34 -0.00039 0.00000 0.00008 0.00001 0.00009 -0.00030 D35 -3.12980 -0.00003 -0.01435 -0.00059 -0.01494 3.13844 D36 0.00665 -0.00002 -0.00758 -0.00090 -0.00848 -0.00183 D37 0.01068 -0.00004 -0.01382 0.00006 -0.01376 -0.00308 D38 -3.13606 -0.00003 -0.00705 -0.00024 -0.00730 3.13983 D39 2.05571 -0.00003 0.08813 -0.00009 0.08804 2.14375 D40 -2.19085 0.00008 0.09081 0.00015 0.09097 -2.09988 D41 -0.06425 0.00001 0.08590 -0.00046 0.08544 0.02119 D42 -1.08090 -0.00004 0.08157 0.00021 0.08178 -0.99912 D43 0.95572 0.00007 0.08424 0.00046 0.08470 1.04043 D44 3.08232 -0.00000 0.07934 -0.00016 0.07918 -3.12169 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.107770 0.001800 NO RMS Displacement 0.025563 0.001200 NO Predicted change in Energy=-2.699478D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001245 0.021273 -0.000721 2 6 0 -0.000031 0.012360 1.505786 3 6 0 1.228944 0.005228 2.213055 4 6 0 1.254424 -0.002536 3.609436 5 6 0 0.063360 -0.003469 4.322476 6 6 0 -1.156616 0.002745 3.664295 7 6 0 -1.162567 0.010324 2.274934 8 35 0 -2.906733 0.017955 1.437398 9 1 0 -2.085191 0.001649 4.217369 10 1 0 0.087806 -0.009541 5.405224 11 1 0 2.203005 -0.007521 4.119374 12 7 0 2.409569 0.004648 1.442454 13 6 0 3.721351 0.010290 1.841662 14 6 0 4.726345 0.003080 0.709793 15 1 0 5.374664 0.874207 0.815245 16 1 0 5.349033 -0.888094 0.803960 17 1 0 4.273155 0.015406 -0.280851 18 8 0 4.082017 0.019013 3.012741 19 1 0 2.274889 -0.000786 0.444360 20 1 0 -1.011830 0.031993 -0.396788 21 1 0 0.512545 0.903688 -0.394374 22 1 0 0.497760 -0.864868 -0.405208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506533 0.000000 3 C 2.532671 1.417978 0.000000 4 C 3.822369 2.449332 1.396636 0.000000 5 C 4.323750 2.817448 2.410046 1.388186 0.000000 6 C 3.842859 2.448866 2.792311 2.411670 1.386212 7 C 2.554876 1.393945 2.392316 2.760961 2.386528 8 Br 3.241922 2.907512 4.207806 4.693975 4.140723 9 H 4.704838 3.420627 3.873084 3.394500 2.151126 10 H 5.406766 3.900489 3.390038 2.141472 1.083041 11 H 4.672764 3.418275 2.140796 1.076971 2.149267 12 N 2.809814 2.410445 1.409859 2.455652 3.714740 13 C 4.153578 3.736509 2.519931 3.034949 4.419901 14 C 4.780718 4.792945 3.806785 4.523516 5.898725 15 H 5.503970 5.486982 4.460492 5.054953 6.425024 16 H 5.486340 5.469539 4.445077 5.041898 6.410995 17 H 4.283574 4.631652 3.935339 4.924165 6.238057 18 O 5.074838 4.351331 2.963059 2.889947 4.226762 19 H 2.319346 2.510390 2.054828 3.325517 4.464376 20 H 1.085480 2.154973 3.439922 4.602926 4.840325 21 H 1.094349 2.160511 2.849411 4.171586 4.824249 22 H 1.094469 2.160838 2.854294 4.175347 4.825112 6 7 8 9 10 6 C 0.000000 7 C 1.389394 0.000000 8 Br 2.832351 1.934850 0.000000 9 H 1.080807 2.150434 2.898868 0.000000 10 H 2.139994 3.370837 4.971083 2.476498 0.000000 11 H 3.390318 3.837883 5.770881 4.289325 2.475375 12 N 4.201697 3.667862 5.316322 5.282332 4.592857 13 C 5.207361 4.903098 6.640406 6.273754 5.089403 14 C 6.583184 6.093357 7.667693 7.661600 6.600248 15 H 7.178728 6.753692 8.348759 8.245316 7.056896 16 H 7.162303 6.735863 8.329456 8.228650 7.044430 17 H 6.711688 6.006591 7.382627 7.788629 7.060399 18 O 5.279021 5.296234 7.164101 6.283780 4.656019 19 H 4.705658 3.894512 5.275953 5.765926 5.421585 20 H 4.063768 2.676059 2.637251 4.737454 5.905444 21 H 4.480021 3.275562 3.978866 5.369365 5.886402 22 H 4.477786 3.271973 3.970535 5.365697 5.887339 11 12 13 14 15 11 H 0.000000 12 N 2.684906 0.000000 13 C 2.737455 1.371193 0.000000 14 C 4.241768 2.429865 1.513668 0.000000 15 H 4.664132 3.152984 2.129161 1.091008 0.000000 16 H 4.654554 3.137691 2.129147 1.091237 1.762523 17 H 4.862924 2.538277 2.193075 1.089454 1.775468 18 O 2.180832 2.294143 1.225391 2.391439 2.689104 19 H 3.675723 1.007154 2.011176 2.465788 3.242187 20 H 5.543685 3.884524 5.235850 5.843972 6.554819 21 H 4.905291 2.789429 4.011789 4.448190 5.010414 22 H 4.910676 2.797307 4.025651 4.458418 5.319594 16 17 18 19 20 16 H 0.000000 17 H 1.775004 0.000000 18 O 2.703125 3.299136 0.000000 19 H 3.219781 2.125856 3.140492 0.000000 20 H 6.538266 5.286283 6.129628 3.392804 0.000000 21 H 5.295101 3.865763 5.013204 2.151140 1.756012 22 H 4.999747 3.878654 5.030956 2.150950 1.755931 21 22 21 H 0.000000 22 H 1.768651 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205532 -1.922884 -0.002660 2 6 0 -0.163268 -0.416947 0.000252 3 6 0 1.084526 0.256598 0.003033 4 6 0 1.148046 1.651786 0.005205 5 6 0 -0.023151 2.397011 0.004786 6 6 0 -1.260610 1.772294 0.002716 7 6 0 -1.304416 0.383592 0.000677 8 35 0 -3.070759 -0.406135 -0.001441 9 1 0 -2.173772 2.350463 0.002770 10 1 0 0.030789 3.478707 0.006516 11 1 0 2.110171 2.135705 0.006975 12 7 0 2.243721 -0.545876 0.005208 13 6 0 3.565882 -0.182582 -0.003662 14 6 0 4.539679 -1.341375 0.006800 15 1 0 5.189447 -1.257065 -0.865549 16 1 0 5.165909 -1.260694 0.896813 17 1 0 4.059655 -2.319346 -0.001016 18 8 0 3.958303 0.978192 -0.017498 19 1 0 2.081909 -1.539901 0.014784 20 1 0 -1.226545 -2.291309 -0.010542 21 1 0 0.296146 -2.333870 -0.884142 22 1 0 0.283471 -2.337317 0.884461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7149387 0.3124813 0.2651929 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 930.6255125169 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 2.00D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 8.04D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385176/Gau-300103.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000347 0.000129 -0.000006 Ang= -0.04 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. Inv3: Mode=1 IEnd= 10716300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 438 174. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 949 944. Error on total polarization charges = 0.01899 SCF Done: E(RB3LYP) = -3053.27603952 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000005466 0.000008368 -0.000001512 2 6 -0.000008610 -0.000012179 0.000002012 3 6 0.000000530 -0.000035118 0.000007885 4 6 0.000004497 0.000008668 0.000006815 5 6 -0.000005970 -0.000003834 0.000000240 6 6 0.000005563 0.000001826 0.000000401 7 6 0.000002480 0.000008126 -0.000007473 8 35 0.000005375 0.000003730 -0.000002708 9 1 0.000000174 0.000000877 0.000000118 10 1 -0.000000025 0.000003146 -0.000000118 11 1 -0.000000375 0.000004444 -0.000004597 12 7 -0.000035258 0.000018032 0.000021005 13 6 -0.000097484 -0.000000984 -0.000060161 14 6 -0.000075571 0.000024944 -0.000043020 15 1 0.000048238 -0.000037770 0.000019303 16 1 0.000055192 0.000026145 0.000017856 17 1 0.000056060 -0.000021911 0.000012411 18 8 0.000059142 -0.000006366 -0.000012391 19 1 0.000007194 0.000017332 0.000046608 20 1 -0.000001018 -0.000007348 -0.000001388 21 1 -0.000007249 -0.000001396 -0.000000527 22 1 -0.000007417 0.000001270 -0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097484 RMS 0.000025742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166061 RMS 0.000028007 Search for a local minimum. Step number 14 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -3.27D-06 DEPred=-2.70D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 4.6015D-01 6.3315D-01 Trust test= 1.21D+00 RLast= 2.11D-01 DXMaxT set to 4.60D-01 ITU= 1 0 1 -1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00025 0.00247 0.01265 0.01468 0.01515 Eigenvalues --- 0.01645 0.01909 0.01965 0.02185 0.02194 Eigenvalues --- 0.02201 0.02245 0.02249 0.02258 0.03974 Eigenvalues --- 0.06799 0.07111 0.07115 0.08128 0.15884 Eigenvalues --- 0.15970 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16039 0.16101 0.16657 0.17812 Eigenvalues --- 0.22080 0.22935 0.23513 0.24899 0.24995 Eigenvalues --- 0.25035 0.25477 0.25814 0.30622 0.31254 Eigenvalues --- 0.31693 0.32016 0.32655 0.34106 0.34435 Eigenvalues --- 0.35318 0.35630 0.35893 0.36160 0.40442 Eigenvalues --- 0.42120 0.43130 0.44954 0.46368 0.46773 Eigenvalues --- 0.47073 0.47695 0.49507 0.64445 0.92041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.19471591D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75662 0.53898 -0.45017 0.18619 -0.57899 RFO-DIIS coefs: 0.54737 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00535839 RMS(Int)= 0.00003614 Iteration 2 RMS(Cart)= 0.00003846 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84693 0.00000 0.00000 0.00000 0.00001 2.84694 R2 2.05126 0.00000 -0.00000 0.00000 0.00000 2.05126 R3 2.06802 -0.00000 0.00004 -0.00002 0.00002 2.06804 R4 2.06825 -0.00000 -0.00005 0.00001 -0.00004 2.06820 R5 2.67959 0.00002 -0.00000 0.00003 0.00003 2.67962 R6 2.63417 -0.00002 -0.00000 -0.00002 -0.00002 2.63416 R7 2.63926 0.00000 0.00001 -0.00000 0.00001 2.63926 R8 2.66425 0.00001 0.00002 0.00001 0.00003 2.66427 R9 2.62329 0.00000 0.00001 -0.00000 0.00001 2.62330 R10 2.03518 -0.00000 -0.00001 -0.00000 -0.00001 2.03517 R11 2.61956 -0.00000 -0.00001 -0.00000 -0.00001 2.61955 R12 2.04665 -0.00000 -0.00000 -0.00000 -0.00000 2.04665 R13 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 R14 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R15 3.65634 -0.00000 -0.00001 -0.00000 -0.00001 3.65632 R16 2.59118 0.00003 -0.00002 0.00003 0.00001 2.59119 R17 1.90325 -0.00005 -0.00002 -0.00004 -0.00006 1.90319 R18 2.86042 0.00005 -0.00004 0.00011 0.00008 2.86050 R19 2.31565 0.00001 -0.00001 0.00002 0.00001 2.31567 R20 2.06171 0.00000 0.00022 -0.00000 0.00022 2.06192 R21 2.06214 0.00001 -0.00020 0.00003 -0.00017 2.06197 R22 2.05877 -0.00004 0.00003 -0.00010 -0.00007 2.05870 A1 1.94516 -0.00000 -0.00001 -0.00000 -0.00001 1.94515 A2 1.94346 0.00000 0.00005 0.00001 0.00006 1.94353 A3 1.94380 0.00000 -0.00003 0.00000 -0.00003 1.94377 A4 1.87327 -0.00000 -0.00008 0.00003 -0.00005 1.87323 A5 1.87300 -0.00001 0.00006 -0.00006 -0.00000 1.87300 A6 1.88163 0.00000 0.00001 0.00001 0.00002 1.88166 A7 2.09383 0.00003 0.00003 0.00005 0.00008 2.09390 A8 2.15448 -0.00003 -0.00002 -0.00005 -0.00007 2.15441 A9 2.03488 -0.00000 -0.00001 0.00000 -0.00000 2.03487 A10 2.11126 -0.00001 0.00000 -0.00001 -0.00001 2.11126 A11 2.04111 0.00002 -0.00002 0.00005 0.00003 2.04114 A12 2.13081 -0.00001 0.00001 -0.00004 -0.00002 2.13079 A13 2.09198 0.00000 -0.00000 0.00000 0.00000 2.09198 A14 2.08231 -0.00000 -0.00001 -0.00001 -0.00002 2.08229 A15 2.10889 0.00000 0.00001 0.00001 0.00002 2.10891 A16 2.10740 0.00000 -0.00000 0.00000 -0.00000 2.10740 A17 2.08765 0.00000 0.00001 -0.00001 0.00000 2.08765 A18 2.08813 -0.00000 -0.00000 0.00000 -0.00000 2.08813 A19 2.06984 0.00000 0.00000 -0.00000 0.00000 2.06984 A20 2.10964 -0.00000 0.00000 -0.00000 0.00000 2.10964 A21 2.10370 -0.00000 -0.00001 0.00000 -0.00000 2.10370 A22 2.15101 0.00001 0.00001 0.00000 0.00001 2.15102 A23 2.10941 -0.00001 0.00000 -0.00002 -0.00002 2.10939 A24 2.02277 0.00001 -0.00001 0.00002 0.00001 2.02278 A25 2.26789 0.00001 0.00002 0.00002 0.00003 2.26792 A26 2.01494 -0.00000 0.00003 -0.00002 0.00001 2.01495 A27 2.00036 -0.00000 -0.00004 -0.00000 -0.00004 2.00032 A28 2.00144 0.00017 0.00023 0.00020 0.00043 2.00187 A29 2.16499 -0.00001 0.00009 -0.00009 0.00000 2.16499 A30 2.11676 -0.00015 -0.00034 -0.00010 -0.00044 2.11632 A31 1.89490 0.00000 -0.00041 0.00025 -0.00016 1.89474 A32 1.89466 0.00000 -0.00000 0.00004 0.00004 1.89470 A33 1.98636 0.00008 0.00038 0.00004 0.00042 1.98678 A34 1.88036 -0.00006 -0.00002 -0.00045 -0.00048 1.87989 A35 1.90291 -0.00001 -0.00048 0.00012 -0.00036 1.90255 A36 1.90189 -0.00002 0.00051 -0.00002 0.00049 1.90237 D1 -3.13570 -0.00000 -0.00151 -0.00017 -0.00168 -3.13738 D2 0.00613 -0.00001 -0.00167 -0.00019 -0.00186 0.00427 D3 -1.04450 -0.00000 -0.00158 -0.00013 -0.00171 -1.04620 D4 2.09733 -0.00001 -0.00174 -0.00014 -0.00188 2.09545 D5 1.05641 0.00000 -0.00156 -0.00010 -0.00165 1.05475 D6 -2.08495 0.00000 -0.00171 -0.00011 -0.00183 -2.08678 D7 3.14113 -0.00000 0.00016 -0.00004 0.00011 3.14124 D8 -0.00183 0.00001 0.00048 0.00010 0.00059 -0.00125 D9 -0.00069 0.00000 0.00030 -0.00003 0.00028 -0.00041 D10 3.13954 0.00001 0.00063 0.00012 0.00075 3.14029 D11 -3.14103 0.00000 -0.00012 -0.00000 -0.00012 -3.14116 D12 0.00066 -0.00000 -0.00019 -0.00001 -0.00020 0.00046 D13 0.00079 -0.00000 -0.00028 -0.00002 -0.00029 0.00050 D14 -3.14070 -0.00000 -0.00034 -0.00003 -0.00037 -3.14107 D15 0.00011 0.00000 -0.00012 0.00004 -0.00008 0.00004 D16 -3.14125 0.00000 -0.00012 0.00008 -0.00004 -3.14129 D17 -3.14004 -0.00001 -0.00046 -0.00011 -0.00057 -3.14061 D18 0.00178 -0.00000 -0.00046 -0.00007 -0.00053 0.00125 D19 3.13045 0.00000 0.00133 0.00046 0.00180 3.13225 D20 -0.01121 0.00000 0.00294 0.00007 0.00301 -0.00821 D21 -0.01253 0.00001 0.00166 0.00061 0.00227 -0.01026 D22 3.12899 0.00001 0.00326 0.00022 0.00348 3.13248 D23 0.00041 -0.00000 -0.00011 -0.00002 -0.00013 0.00028 D24 3.14155 0.00000 0.00005 0.00002 0.00006 -3.14157 D25 -3.14142 -0.00001 -0.00012 -0.00005 -0.00017 -3.14159 D26 -0.00028 -0.00000 0.00004 -0.00002 0.00002 -0.00025 D27 -0.00032 0.00000 0.00015 -0.00002 0.00012 -0.00020 D28 3.14118 0.00000 0.00021 -0.00003 0.00018 3.14136 D29 -3.14146 -0.00000 -0.00001 -0.00006 -0.00007 -3.14153 D30 0.00004 -0.00000 0.00005 -0.00006 -0.00001 0.00003 D31 -0.00030 0.00000 0.00006 0.00004 0.00010 -0.00020 D32 3.14120 0.00000 0.00012 0.00005 0.00017 3.14137 D33 3.14138 -0.00000 -0.00001 0.00005 0.00004 3.14142 D34 -0.00030 0.00000 0.00005 0.00006 0.00011 -0.00019 D35 3.13844 -0.00001 0.00268 -0.00009 0.00259 3.14103 D36 -0.00183 -0.00001 0.00177 -0.00022 0.00155 -0.00028 D37 -0.00308 -0.00001 0.00109 0.00030 0.00139 -0.00170 D38 3.13983 -0.00001 0.00018 0.00017 0.00035 3.14018 D39 2.14375 0.00004 -0.01838 0.00022 -0.01816 2.12559 D40 -2.09988 -0.00004 -0.01864 -0.00016 -0.01879 -2.11868 D41 0.02119 -0.00001 -0.01772 -0.00013 -0.01786 0.00333 D42 -0.99912 0.00003 -0.01750 0.00034 -0.01716 -1.01628 D43 1.04043 -0.00004 -0.01776 -0.00004 -0.01779 1.02263 D44 -3.12169 -0.00002 -0.01684 -0.00001 -0.01686 -3.13854 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.023800 0.001800 NO RMS Displacement 0.005359 0.001200 NO Predicted change in Energy=-5.638095D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001622 0.021576 -0.000742 2 6 0 -0.000193 0.012560 1.505767 3 6 0 1.228839 0.004316 2.212956 4 6 0 1.254400 -0.003701 3.609338 5 6 0 0.063379 -0.003699 4.322456 6 6 0 -1.156629 0.003860 3.664356 7 6 0 -1.162664 0.011682 2.274997 8 35 0 -2.906860 0.021517 1.437559 9 1 0 -2.085170 0.003662 4.217488 10 1 0 0.087888 -0.009913 5.405201 11 1 0 2.203016 -0.009573 4.119193 12 7 0 2.409447 0.003501 1.442303 13 6 0 3.721269 0.006272 1.841429 14 6 0 4.726690 0.003411 0.709864 15 1 0 5.363766 0.883661 0.809089 16 1 0 5.361068 -0.878574 0.811195 17 1 0 4.274153 0.002812 -0.281115 18 8 0 4.082037 0.010422 3.012510 19 1 0 2.274734 0.001453 0.444232 20 1 0 -1.012276 0.031498 -0.396656 21 1 0 0.511365 0.904438 -0.394475 22 1 0 0.498019 -0.864137 -0.405322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506537 0.000000 3 C 2.532745 1.417994 0.000000 4 C 3.822422 2.449343 1.396638 0.000000 5 C 4.323760 2.817453 2.410052 1.388189 0.000000 6 C 3.842824 2.448862 2.792315 2.411669 1.386208 7 C 2.554820 1.393935 2.392319 2.760960 2.386525 8 Br 3.241777 2.907481 4.207796 4.693970 4.140723 9 H 4.704781 3.420620 3.873088 3.394500 2.151124 10 H 5.406776 3.900494 3.390044 2.141475 1.083041 11 H 4.672822 3.418277 2.140783 1.076968 2.149279 12 N 2.809976 2.410493 1.409873 2.455651 3.714750 13 C 4.153764 3.736575 2.519969 3.034970 4.419927 14 C 4.781446 4.793430 3.807131 4.523692 5.898927 15 H 5.494216 5.478707 4.454403 5.051306 6.420690 16 H 5.497996 5.479022 4.451938 5.045763 6.415596 17 H 4.284999 4.632826 3.936284 4.924893 6.238872 18 O 5.075045 4.351423 2.963117 2.889971 4.226792 19 H 2.319527 2.510433 2.054821 3.325508 4.464386 20 H 1.085481 2.154967 3.439973 4.602939 4.840278 21 H 1.094362 2.160569 2.850208 4.172210 4.824400 22 H 1.094447 2.160804 2.853715 4.174920 4.825054 6 7 8 9 10 6 C 0.000000 7 C 1.389393 0.000000 8 Br 2.832357 1.934844 0.000000 9 H 1.080807 2.150431 2.898879 0.000000 10 H 2.139990 3.370834 4.971085 2.476495 0.000000 11 H 3.390321 3.837879 5.770872 4.289333 2.475396 12 N 4.201716 3.667891 5.316341 5.282352 4.592862 13 C 5.207395 4.903144 6.640440 6.273787 5.089420 14 C 6.583499 6.093784 7.668178 7.661910 6.600368 15 H 7.172318 6.745630 8.339156 8.238825 7.053908 16 H 7.169352 6.744951 8.340332 8.235754 7.047404 17 H 6.712685 6.007726 7.383844 7.789636 7.061103 18 O 5.279069 5.296302 7.164167 6.283826 4.656030 19 H 4.705684 3.894549 5.275986 5.765955 5.421590 20 H 4.063671 2.675956 2.637024 4.737320 5.905389 21 H 4.479660 3.274976 3.977457 5.368761 5.886562 22 H 4.478120 3.272467 3.971624 5.366220 5.887282 11 12 13 14 15 11 H 0.000000 12 N 2.684869 0.000000 13 C 2.737435 1.371199 0.000000 14 C 4.241771 2.430242 1.513710 0.000000 15 H 4.663153 3.147005 2.129162 1.091124 0.000000 16 H 4.655245 3.144586 2.129149 1.091147 1.762238 17 H 4.863381 2.539153 2.193373 1.089417 1.775302 18 O 2.180795 2.294156 1.225398 2.391193 2.694520 19 H 3.675677 1.007124 2.011131 2.466303 3.233192 20 H 5.543707 3.884681 5.236040 5.844733 6.544763 21 H 4.906149 2.790727 4.013659 4.449761 4.999479 22 H 4.910044 2.796439 4.024282 4.458467 5.310846 16 17 18 19 20 16 H 0.000000 17 H 1.775209 0.000000 18 O 2.696669 3.299232 0.000000 19 H 3.230258 2.126924 3.140458 0.000000 20 H 6.550318 5.287770 6.129836 3.392998 0.000000 21 H 5.305883 3.870963 5.015626 2.151345 1.755993 22 H 5.012920 3.876366 5.029076 2.151210 1.755913 21 22 21 H 0.000000 22 H 1.768659 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205780 -1.922919 -0.000932 2 6 0 -0.163351 -0.416981 0.000873 3 6 0 1.084479 0.256533 0.003067 4 6 0 1.148033 1.651724 0.004348 5 6 0 -0.023147 2.396980 0.003518 6 6 0 -1.260619 1.772295 0.001754 7 6 0 -1.304462 0.383594 0.000593 8 35 0 -3.070811 -0.406108 -0.001452 9 1 0 -2.173767 2.350485 0.001321 10 1 0 0.030820 3.478675 0.004499 11 1 0 2.110178 2.135599 0.005722 12 7 0 2.243686 -0.545949 0.005007 13 6 0 3.565870 -0.182686 -0.002519 14 6 0 4.540142 -1.341166 0.003574 15 1 0 5.177656 -1.263473 -0.878520 16 1 0 5.179068 -1.252971 0.883686 17 1 0 4.060819 -2.319450 0.009896 18 8 0 3.958349 0.978111 -0.013054 19 1 0 2.081879 -1.539964 0.012123 20 1 0 -1.226849 -2.291226 -0.006768 21 1 0 0.294277 -2.334631 -0.883012 22 1 0 0.284707 -2.336757 0.885619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7150446 0.3124623 0.2651807 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 930.6174886620 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.99D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 8.04D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385176/Gau-300103.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000079 -0.000030 -0.000002 Ang= 0.01 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. Inv3: Mode=1 IEnd= 10727643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1381 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 6.70D-15 for 980 946. Error on total polarization charges = 0.01899 SCF Done: E(RB3LYP) = -3053.27604010 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000000858 0.000003529 -0.000001008 2 6 0.000001083 -0.000006323 -0.000001495 3 6 0.000001343 -0.000010521 0.000005778 4 6 0.000001422 0.000006326 0.000000936 5 6 -0.000003148 -0.000000535 0.000000010 6 6 0.000002667 0.000001495 0.000001409 7 6 -0.000000073 0.000002973 -0.000002236 8 35 -0.000000033 0.000001017 0.000001393 9 1 0.000000279 -0.000000355 0.000000538 10 1 0.000000312 0.000000652 0.000000048 11 1 0.000001991 0.000000710 -0.000002451 12 7 0.000003749 0.000015648 0.000012489 13 6 -0.000050334 -0.000017214 -0.000036468 14 6 -0.000059308 0.000016514 -0.000025559 15 1 0.000022080 -0.000020686 0.000013526 16 1 0.000024890 0.000012471 0.000013864 17 1 0.000025503 -0.000003455 0.000001265 18 8 0.000028905 0.000000886 0.000007464 19 1 0.000001689 0.000001238 0.000011356 20 1 0.000000829 -0.000003877 -0.000000021 21 1 -0.000003458 -0.000000949 -0.000000653 22 1 -0.000001244 0.000000457 -0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059308 RMS 0.000014088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056665 RMS 0.000010785 Search for a local minimum. Step number 15 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -5.82D-07 DEPred=-5.64D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.43D-02 DXMaxT set to 4.60D-01 ITU= 0 1 0 1 -1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00026 0.00228 0.01184 0.01469 0.01495 Eigenvalues --- 0.01691 0.01918 0.01964 0.02187 0.02194 Eigenvalues --- 0.02204 0.02245 0.02250 0.02259 0.04018 Eigenvalues --- 0.06782 0.07111 0.07116 0.07755 0.15885 Eigenvalues --- 0.15990 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.16044 0.16096 0.16658 0.17561 Eigenvalues --- 0.22080 0.22963 0.23516 0.24871 0.24964 Eigenvalues --- 0.25003 0.25336 0.25614 0.30606 0.31277 Eigenvalues --- 0.31693 0.32017 0.32606 0.34107 0.34435 Eigenvalues --- 0.35319 0.35630 0.35893 0.36168 0.40431 Eigenvalues --- 0.42203 0.43128 0.44960 0.46369 0.46776 Eigenvalues --- 0.47074 0.47691 0.49720 0.64228 0.92041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.30488303D-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: 1.33050 -0.34110 -0.00794 0.05504 -0.03650 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00160271 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84694 0.00000 0.00000 0.00001 0.00001 2.84695 R2 2.05126 -0.00000 0.00000 -0.00001 -0.00000 2.05126 R3 2.06804 -0.00000 0.00001 -0.00000 0.00000 2.06805 R4 2.06820 -0.00000 -0.00002 0.00000 -0.00001 2.06819 R5 2.67962 0.00000 0.00001 -0.00001 -0.00000 2.67962 R6 2.63416 -0.00000 -0.00001 0.00001 0.00000 2.63416 R7 2.63926 -0.00000 -0.00000 -0.00001 -0.00001 2.63925 R8 2.66427 -0.00000 0.00001 -0.00002 -0.00001 2.66427 R9 2.62330 0.00000 0.00000 0.00000 0.00000 2.62330 R10 2.03517 0.00000 -0.00000 0.00000 0.00000 2.03518 R11 2.61955 -0.00000 -0.00000 -0.00000 -0.00001 2.61955 R12 2.04665 -0.00000 -0.00000 -0.00000 -0.00000 2.04665 R13 2.62557 0.00000 0.00000 0.00000 0.00001 2.62558 R14 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R15 3.65632 -0.00000 -0.00000 0.00000 -0.00000 3.65632 R16 2.59119 -0.00001 0.00000 -0.00006 -0.00005 2.59114 R17 1.90319 -0.00001 -0.00002 0.00000 -0.00002 1.90317 R18 2.86050 0.00001 0.00003 -0.00004 -0.00001 2.86049 R19 2.31567 0.00002 0.00001 0.00002 0.00003 2.31570 R20 2.06192 -0.00000 0.00007 -0.00000 0.00007 2.06199 R21 2.06197 0.00001 -0.00006 0.00002 -0.00004 2.06193 R22 2.05870 -0.00001 -0.00003 -0.00001 -0.00004 2.05866 A1 1.94515 -0.00000 -0.00000 0.00000 -0.00000 1.94514 A2 1.94353 0.00000 0.00002 0.00001 0.00003 1.94356 A3 1.94377 0.00000 -0.00001 -0.00000 -0.00001 1.94376 A4 1.87323 -0.00000 -0.00001 -0.00000 -0.00002 1.87321 A5 1.87300 -0.00000 -0.00000 -0.00001 -0.00001 1.87299 A6 1.88166 -0.00000 0.00001 -0.00000 0.00000 1.88166 A7 2.09390 0.00001 0.00003 -0.00002 0.00001 2.09391 A8 2.15441 -0.00000 -0.00003 0.00003 0.00000 2.15441 A9 2.03487 -0.00000 -0.00000 -0.00001 -0.00002 2.03486 A10 2.11126 0.00000 0.00000 0.00002 0.00002 2.11128 A11 2.04114 -0.00000 0.00001 -0.00002 -0.00001 2.04113 A12 2.13079 -0.00000 -0.00001 0.00000 -0.00001 2.13078 A13 2.09198 -0.00000 -0.00000 -0.00001 -0.00001 2.09197 A14 2.08229 -0.00000 -0.00001 -0.00001 -0.00002 2.08227 A15 2.10891 0.00000 0.00001 0.00002 0.00003 2.10894 A16 2.10740 -0.00000 -0.00000 -0.00000 -0.00001 2.10740 A17 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A18 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A19 2.06984 0.00000 0.00000 0.00001 0.00001 2.06986 A20 2.10964 -0.00000 0.00000 -0.00001 -0.00000 2.10964 A21 2.10370 -0.00000 -0.00000 -0.00000 -0.00001 2.10369 A22 2.15102 0.00000 0.00000 -0.00000 -0.00000 2.15101 A23 2.10939 0.00000 -0.00001 0.00002 0.00002 2.10940 A24 2.02278 -0.00000 0.00000 -0.00002 -0.00001 2.02277 A25 2.26792 -0.00000 0.00002 -0.00002 -0.00001 2.26791 A26 2.01495 0.00000 -0.00001 0.00002 0.00001 2.01496 A27 2.00032 0.00000 -0.00001 0.00001 -0.00000 2.00031 A28 2.00187 0.00006 0.00015 0.00009 0.00024 2.00211 A29 2.16499 0.00000 -0.00001 0.00004 0.00003 2.16502 A30 2.11632 -0.00006 -0.00014 -0.00012 -0.00027 2.11605 A31 1.89474 -0.00000 -0.00007 -0.00008 -0.00015 1.89459 A32 1.89470 -0.00001 0.00006 -0.00011 -0.00004 1.89466 A33 1.98678 0.00004 0.00012 0.00028 0.00039 1.98717 A34 1.87989 -0.00003 -0.00017 -0.00025 -0.00042 1.87947 A35 1.90255 -0.00000 -0.00012 0.00008 -0.00005 1.90250 A36 1.90237 -0.00000 0.00016 0.00006 0.00022 1.90259 D1 -3.13738 -0.00000 -0.00066 -0.00013 -0.00079 -3.13818 D2 0.00427 -0.00000 -0.00072 -0.00009 -0.00081 0.00346 D3 -1.04620 -0.00000 -0.00067 -0.00013 -0.00079 -1.04700 D4 2.09545 -0.00000 -0.00073 -0.00009 -0.00081 2.09464 D5 1.05475 -0.00000 -0.00065 -0.00012 -0.00077 1.05398 D6 -2.08678 -0.00000 -0.00071 -0.00008 -0.00079 -2.08757 D7 3.14124 0.00000 0.00007 0.00002 0.00009 3.14133 D8 -0.00125 0.00000 0.00023 -0.00001 0.00023 -0.00102 D9 -0.00041 0.00000 0.00012 -0.00001 0.00011 -0.00030 D10 3.14029 0.00000 0.00029 -0.00004 0.00025 3.14053 D11 -3.14116 -0.00000 -0.00004 -0.00003 -0.00008 -3.14123 D12 0.00046 -0.00000 -0.00007 -0.00003 -0.00010 0.00036 D13 0.00050 -0.00000 -0.00010 0.00001 -0.00009 0.00041 D14 -3.14107 -0.00000 -0.00013 0.00001 -0.00011 -3.14119 D15 0.00004 0.00000 -0.00006 0.00002 -0.00005 -0.00001 D16 -3.14129 0.00000 -0.00006 -0.00001 -0.00007 -3.14135 D17 -3.14061 -0.00000 -0.00024 0.00005 -0.00019 -3.14080 D18 0.00125 -0.00000 -0.00023 0.00002 -0.00021 0.00104 D19 3.13225 0.00001 0.00041 0.00059 0.00100 3.13324 D20 -0.00821 0.00000 0.00096 0.00024 0.00120 -0.00701 D21 -0.01026 0.00001 0.00058 0.00056 0.00114 -0.00912 D22 3.13248 0.00001 0.00113 0.00021 0.00134 3.13382 D23 0.00028 -0.00000 -0.00002 -0.00001 -0.00004 0.00024 D24 -3.14157 0.00000 0.00004 -0.00003 0.00001 -3.14157 D25 -3.14159 -0.00000 -0.00003 0.00001 -0.00002 3.14158 D26 -0.00025 -0.00000 0.00003 -0.00000 0.00003 -0.00022 D27 -0.00020 0.00000 0.00005 0.00001 0.00005 -0.00015 D28 3.14136 0.00000 0.00006 -0.00002 0.00004 3.14140 D29 -3.14153 -0.00000 -0.00001 0.00002 0.00001 -3.14153 D30 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D31 -0.00020 0.00000 0.00002 -0.00000 0.00001 -0.00019 D32 3.14137 0.00000 0.00004 -0.00001 0.00003 3.14140 D33 3.14142 0.00000 0.00000 0.00003 0.00003 3.14145 D34 -0.00019 0.00000 0.00003 0.00002 0.00005 -0.00014 D35 3.14103 0.00000 0.00110 -0.00005 0.00105 -3.14111 D36 -0.00028 -0.00000 0.00075 -0.00006 0.00069 0.00041 D37 -0.00170 0.00000 0.00055 0.00030 0.00085 -0.00085 D38 3.14018 0.00000 0.00020 0.00028 0.00049 3.14067 D39 2.12559 0.00002 -0.00552 0.00025 -0.00526 2.12033 D40 -2.11868 -0.00002 -0.00572 -0.00015 -0.00587 -2.12455 D41 0.00333 -0.00000 -0.00539 0.00003 -0.00535 -0.00203 D42 -1.01628 0.00002 -0.00518 0.00027 -0.00491 -1.02120 D43 1.02263 -0.00002 -0.00538 -0.00013 -0.00552 1.01712 D44 -3.13854 -0.00000 -0.00505 0.00005 -0.00500 3.13964 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006884 0.001800 NO RMS Displacement 0.001603 0.001200 NO Predicted change in Energy=-6.496167D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001792 0.021500 -0.000766 2 6 0 -0.000290 0.012611 1.505748 3 6 0 1.228766 0.004105 2.212892 4 6 0 1.254408 -0.003910 3.609267 5 6 0 0.063421 -0.003590 4.322446 6 6 0 -1.156611 0.004328 3.664403 7 6 0 -1.162722 0.012122 2.275041 8 35 0 -2.906973 0.022533 1.437725 9 1 0 -2.085125 0.004413 4.217582 10 1 0 0.087980 -0.009796 5.405191 11 1 0 2.203066 -0.010046 4.119046 12 7 0 2.409336 0.003205 1.442186 13 6 0 3.721146 0.004689 1.841257 14 6 0 4.726792 0.003650 0.709894 15 1 0 5.360659 0.886380 0.808023 16 1 0 5.364638 -0.875590 0.813098 17 1 0 4.274855 -0.000175 -0.281330 18 8 0 4.081996 0.006779 3.012333 19 1 0 2.274587 0.002380 0.444129 20 1 0 -1.012467 0.030852 -0.396633 21 1 0 0.510702 0.904594 -0.394631 22 1 0 0.498284 -0.863988 -0.405281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506541 0.000000 3 C 2.532757 1.417993 0.000000 4 C 3.822437 2.449354 1.396633 0.000000 5 C 4.323777 2.817466 2.410043 1.388191 0.000000 6 C 3.842833 2.448865 2.792295 2.411664 1.386205 7 C 2.554828 1.393937 2.392309 2.760966 2.386533 8 Br 3.241811 2.907496 4.207798 4.693974 4.140718 9 H 4.704788 3.420621 3.873068 3.394495 2.151119 10 H 5.406793 3.900506 3.390038 2.141479 1.083040 11 H 4.672819 3.418276 2.140766 1.076969 2.149300 12 N 2.809979 2.410483 1.409870 2.455636 3.714736 13 C 4.153745 3.736538 2.519935 3.034919 4.419878 14 C 4.781722 4.793618 3.807255 4.523701 5.898951 15 H 5.491633 5.476319 4.452483 5.049839 6.419030 16 H 5.501428 5.481890 4.454068 5.047016 6.417071 17 H 4.285894 4.633646 3.936980 4.925429 6.239466 18 O 5.075067 4.351424 2.963112 2.889930 4.226754 19 H 2.319525 2.510419 2.054816 3.325493 4.464374 20 H 1.085478 2.154968 3.439980 4.602952 4.840292 21 H 1.094364 2.160598 2.850556 4.172490 4.824487 22 H 1.094439 2.160795 2.853423 4.174693 4.825018 6 7 8 9 10 6 C 0.000000 7 C 1.389397 0.000000 8 Br 2.832347 1.934844 0.000000 9 H 1.080807 2.150431 2.898856 0.000000 10 H 2.139988 3.370841 4.971073 2.476489 0.000000 11 H 3.390330 3.837886 5.770878 4.289347 2.475431 12 N 4.201694 3.667877 5.316346 5.282329 4.592850 13 C 5.207339 4.903100 6.640416 6.273731 5.089375 14 C 6.583583 6.093942 7.668407 7.661990 6.600347 15 H 7.170198 6.743216 8.336456 8.236665 7.052534 16 H 7.171533 6.747720 8.343640 8.237954 7.048407 17 H 6.713393 6.008529 7.384735 7.790351 7.061623 18 O 5.279035 5.296290 7.164170 6.283789 4.655986 19 H 4.705666 3.894538 5.276003 5.765938 5.421580 20 H 4.063679 2.675961 2.637061 4.737327 5.905403 21 H 4.479527 3.274752 3.976941 5.368533 5.886657 22 H 4.478279 3.272711 3.972199 5.366469 5.887238 11 12 13 14 15 11 H 0.000000 12 N 2.684828 0.000000 13 C 2.737354 1.371170 0.000000 14 C 4.241662 2.430403 1.513706 0.000000 15 H 4.662279 3.145230 2.129074 1.091160 0.000000 16 H 4.655534 3.146719 2.129100 1.091128 1.761982 17 H 4.863713 2.539818 2.193625 1.089397 1.775286 18 O 2.180705 2.294160 1.225413 2.391025 2.695860 19 H 3.675634 1.007113 2.011095 2.466565 3.230745 20 H 5.543706 3.884682 5.236022 5.845019 6.542160 21 H 4.906519 2.791274 4.014471 4.450517 4.996878 22 H 4.909687 2.795939 4.023478 4.458329 5.308351 16 17 18 19 20 16 H 0.000000 17 H 1.775317 0.000000 18 O 2.694509 3.299312 0.000000 19 H 3.233479 2.127761 3.140449 0.000000 20 H 6.553820 5.288670 6.129860 3.392995 0.000000 21 H 5.309271 3.873021 5.016734 2.151464 1.755982 22 H 5.016571 3.876084 5.028053 2.151126 1.755899 21 22 21 H 0.000000 22 H 1.768658 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205825 -1.922969 -0.000319 2 6 0 -0.163377 -0.417026 0.000999 3 6 0 1.084454 0.256487 0.002905 4 6 0 1.148040 1.651672 0.003843 5 6 0 -0.023131 2.396946 0.002894 6 6 0 -1.260606 1.772272 0.001306 7 6 0 -1.304476 0.383568 0.000506 8 35 0 -3.070851 -0.406075 -0.001374 9 1 0 -2.173746 2.350475 0.000745 10 1 0 0.030847 3.478640 0.003600 11 1 0 2.110208 2.135504 0.005066 12 7 0 2.243650 -0.546006 0.004750 13 6 0 3.565808 -0.182747 -0.001991 14 6 0 4.540349 -1.341004 0.002238 15 1 0 5.174337 -1.264512 -0.882543 16 1 0 5.183060 -1.250819 0.879363 17 1 0 4.061663 -2.319547 0.012161 18 8 0 3.958331 0.978065 -0.010858 19 1 0 2.081841 -1.540016 0.010922 20 1 0 -1.226903 -2.291262 -0.005176 21 1 0 0.293468 -2.334986 -0.882691 22 1 0 0.285391 -2.336534 0.885948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7151257 0.3124539 0.2651761 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 930.6150500554 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.99D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 8.04D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385176/Gau-300103.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000019 -0.000010 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10727643. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 921 28. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 4.63D-15 for 979 946. Error on total polarization charges = 0.01899 SCF Done: E(RB3LYP) = -3053.27604017 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000000996 -0.000000112 0.000001342 2 6 -0.000001833 -0.000006048 -0.000000132 3 6 0.000000312 -0.000011480 0.000001517 4 6 -0.000000394 0.000006653 0.000002649 5 6 -0.000000018 0.000000708 -0.000000199 6 6 0.000000626 -0.000000268 0.000000214 7 6 0.000000287 0.000003190 -0.000000373 8 35 0.000001420 0.000000564 -0.000000367 9 1 0.000000263 -0.000000193 0.000000394 10 1 0.000000296 0.000000477 0.000000172 11 1 -0.000000290 -0.000000247 -0.000001076 12 7 0.000014603 0.000014706 0.000003897 13 6 -0.000012414 -0.000020494 -0.000015831 14 6 -0.000016129 0.000007885 -0.000006846 15 1 0.000003558 -0.000003519 0.000001861 16 1 0.000002790 -0.000000838 0.000003419 17 1 0.000002187 0.000001295 0.000001621 18 8 0.000007064 0.000005555 0.000010067 19 1 0.000001581 0.000003025 -0.000003166 20 1 -0.000001589 -0.000002122 0.000000359 21 1 -0.000001352 0.000000956 -0.000000364 22 1 0.000000027 0.000000305 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020494 RMS 0.000005714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012703 RMS 0.000002888 Search for a local minimum. Step number 16 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -7.42D-08 DEPred=-6.50D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.35D-02 DXMaxT set to 4.60D-01 ITU= 0 0 1 0 1 -1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00027 0.00208 0.01090 0.01430 0.01471 Eigenvalues --- 0.01625 0.01924 0.01956 0.02185 0.02193 Eigenvalues --- 0.02206 0.02246 0.02250 0.02259 0.04087 Eigenvalues --- 0.06765 0.07109 0.07114 0.07262 0.15921 Eigenvalues --- 0.15983 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16033 0.16169 0.16659 0.17300 Eigenvalues --- 0.22080 0.22985 0.23529 0.24900 0.24997 Eigenvalues --- 0.25085 0.25572 0.26025 0.30590 0.31370 Eigenvalues --- 0.31697 0.32073 0.32654 0.34106 0.34437 Eigenvalues --- 0.35322 0.35630 0.35893 0.36171 0.40421 Eigenvalues --- 0.42218 0.43121 0.44962 0.46400 0.46793 Eigenvalues --- 0.47084 0.47690 0.50129 0.64145 0.92002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.18239805D-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. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89108 0.10892 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041293 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84695 -0.00000 -0.00000 -0.00000 -0.00000 2.84695 R2 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R3 2.06805 0.00000 -0.00000 0.00000 0.00000 2.06805 R4 2.06819 -0.00000 0.00000 -0.00001 -0.00001 2.06818 R5 2.67962 0.00000 0.00000 0.00001 0.00001 2.67963 R6 2.63416 -0.00000 -0.00000 -0.00001 -0.00001 2.63415 R7 2.63925 0.00000 0.00000 0.00000 0.00000 2.63926 R8 2.66427 0.00000 0.00000 0.00001 0.00001 2.66427 R9 2.62330 0.00000 -0.00000 0.00000 0.00000 2.62330 R10 2.03518 -0.00000 -0.00000 -0.00000 -0.00000 2.03517 R11 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R12 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 R13 2.62558 -0.00000 -0.00000 -0.00000 -0.00000 2.62558 R14 2.04243 0.00000 -0.00000 -0.00000 -0.00000 2.04243 R15 3.65632 -0.00000 0.00000 -0.00000 -0.00000 3.65632 R16 2.59114 -0.00001 0.00001 -0.00002 -0.00002 2.59112 R17 1.90317 0.00000 0.00000 -0.00000 -0.00000 1.90317 R18 2.86049 -0.00001 0.00000 -0.00001 -0.00001 2.86048 R19 2.31570 0.00001 -0.00000 0.00001 0.00001 2.31570 R20 2.06199 -0.00000 -0.00001 0.00000 -0.00001 2.06199 R21 2.06193 0.00000 0.00000 0.00002 0.00002 2.06196 R22 2.05866 -0.00000 0.00000 -0.00002 -0.00001 2.05865 A1 1.94514 -0.00000 0.00000 -0.00001 -0.00001 1.94514 A2 1.94356 0.00000 -0.00000 0.00001 0.00001 1.94357 A3 1.94376 -0.00000 0.00000 -0.00001 -0.00001 1.94375 A4 1.87321 0.00000 0.00000 0.00001 0.00001 1.87322 A5 1.87299 0.00000 0.00000 -0.00002 -0.00002 1.87297 A6 1.88166 0.00000 -0.00000 0.00001 0.00001 1.88167 A7 2.09391 0.00000 -0.00000 0.00002 0.00002 2.09393 A8 2.15441 -0.00001 -0.00000 -0.00002 -0.00002 2.15439 A9 2.03486 0.00000 0.00000 0.00000 0.00000 2.03486 A10 2.11128 -0.00000 -0.00000 -0.00001 -0.00001 2.11127 A11 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 A12 2.13078 0.00000 0.00000 0.00000 0.00000 2.13078 A13 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A14 2.08227 -0.00000 0.00000 -0.00001 -0.00001 2.08227 A15 2.10894 0.00000 -0.00000 0.00001 0.00000 2.10895 A16 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A17 2.08765 0.00000 -0.00000 0.00000 0.00000 2.08765 A18 2.08813 -0.00000 -0.00000 -0.00000 -0.00000 2.08813 A19 2.06986 -0.00000 -0.00000 -0.00000 -0.00000 2.06985 A20 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A21 2.10369 0.00000 0.00000 0.00000 0.00000 2.10369 A22 2.15101 0.00000 0.00000 0.00000 0.00000 2.15102 A23 2.10940 -0.00000 -0.00000 -0.00001 -0.00001 2.10939 A24 2.02277 0.00000 0.00000 0.00001 0.00001 2.02278 A25 2.26791 0.00000 0.00000 0.00001 0.00001 2.26793 A26 2.01496 0.00000 -0.00000 0.00001 0.00001 2.01497 A27 2.00031 -0.00000 0.00000 -0.00002 -0.00002 2.00029 A28 2.00211 -0.00000 -0.00003 0.00005 0.00003 2.00214 A29 2.16502 0.00001 -0.00000 0.00002 0.00002 2.16504 A30 2.11605 -0.00000 0.00003 -0.00008 -0.00005 2.11600 A31 1.89459 0.00000 0.00002 -0.00002 -0.00000 1.89459 A32 1.89466 -0.00000 0.00000 -0.00006 -0.00005 1.89460 A33 1.98717 0.00000 -0.00004 0.00012 0.00008 1.98725 A34 1.87947 -0.00000 0.00005 -0.00013 -0.00009 1.87938 A35 1.90250 0.00000 0.00001 0.00005 0.00005 1.90256 A36 1.90259 0.00000 -0.00002 0.00002 -0.00000 1.90259 D1 -3.13818 -0.00000 0.00009 -0.00057 -0.00049 -3.13866 D2 0.00346 -0.00000 0.00009 -0.00061 -0.00052 0.00294 D3 -1.04700 -0.00000 0.00009 -0.00056 -0.00047 -1.04747 D4 2.09464 -0.00000 0.00009 -0.00059 -0.00050 2.09414 D5 1.05398 -0.00000 0.00008 -0.00054 -0.00046 1.05352 D6 -2.08757 -0.00000 0.00009 -0.00058 -0.00049 -2.08806 D7 3.14133 0.00000 -0.00001 0.00004 0.00003 3.14137 D8 -0.00102 0.00000 -0.00002 0.00015 0.00013 -0.00089 D9 -0.00030 0.00000 -0.00001 0.00007 0.00006 -0.00024 D10 3.14053 0.00000 -0.00003 0.00018 0.00016 3.14069 D11 -3.14123 -0.00000 0.00001 -0.00005 -0.00005 -3.14128 D12 0.00036 -0.00000 0.00001 -0.00007 -0.00006 0.00030 D13 0.00041 -0.00000 0.00001 -0.00009 -0.00008 0.00033 D14 -3.14119 -0.00000 0.00001 -0.00010 -0.00009 -3.14128 D15 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 D16 -3.14135 0.00000 0.00001 0.00001 0.00002 -3.14133 D17 -3.14080 -0.00000 0.00002 -0.00013 -0.00011 -3.14091 D18 0.00104 -0.00000 0.00002 -0.00010 -0.00008 0.00096 D19 3.13324 0.00001 -0.00011 0.00049 0.00038 3.13362 D20 -0.00701 0.00000 -0.00013 0.00046 0.00033 -0.00668 D21 -0.00912 0.00001 -0.00012 0.00060 0.00047 -0.00865 D22 3.13382 0.00001 -0.00015 0.00056 0.00042 3.13424 D23 0.00024 -0.00000 0.00000 -0.00004 -0.00003 0.00021 D24 -3.14157 0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D25 3.14158 -0.00000 0.00000 -0.00007 -0.00006 3.14152 D26 -0.00022 -0.00000 -0.00000 -0.00003 -0.00003 -0.00026 D27 -0.00015 0.00000 -0.00001 0.00003 0.00002 -0.00013 D28 3.14140 0.00000 -0.00000 0.00004 0.00003 3.14143 D29 -3.14153 -0.00000 -0.00000 -0.00001 -0.00001 -3.14153 D30 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D31 -0.00019 0.00000 -0.00000 0.00004 0.00004 -0.00015 D32 3.14140 0.00000 -0.00000 0.00005 0.00005 3.14145 D33 3.14145 0.00000 -0.00000 0.00003 0.00002 3.14148 D34 -0.00014 0.00000 -0.00001 0.00004 0.00004 -0.00010 D35 -3.14111 0.00000 -0.00011 -0.00002 -0.00013 -3.14124 D36 0.00041 -0.00000 -0.00007 -0.00004 -0.00012 0.00029 D37 -0.00085 0.00000 -0.00009 0.00001 -0.00008 -0.00093 D38 3.14067 0.00000 -0.00005 -0.00001 -0.00006 3.14061 D39 2.12033 0.00000 0.00057 0.00027 0.00085 2.12117 D40 -2.12455 -0.00000 0.00064 0.00008 0.00071 -2.12383 D41 -0.00203 -0.00000 0.00058 0.00014 0.00072 -0.00130 D42 -1.02120 0.00001 0.00054 0.00030 0.00083 -1.02036 D43 1.01712 0.00000 0.00060 0.00010 0.00070 1.01782 D44 3.13964 0.00000 0.00055 0.00017 0.00071 3.14035 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001973 0.001800 NO RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-1.091200D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001839 0.021315 -0.000763 2 6 0 -0.000299 0.012543 1.505750 3 6 0 1.228767 0.004149 2.212890 4 6 0 1.254406 -0.003796 3.609267 5 6 0 0.063418 -0.003503 4.322447 6 6 0 -1.156616 0.004359 3.664404 7 6 0 -1.162725 0.012098 2.275044 8 35 0 -2.906965 0.022518 1.437710 9 1 0 -2.085130 0.004453 4.217583 10 1 0 0.087976 -0.009657 5.405191 11 1 0 2.203063 -0.009829 4.119043 12 7 0 2.409339 0.003400 1.442180 13 6 0 3.721146 0.004613 1.841230 14 6 0 4.726805 0.003688 0.709885 15 1 0 5.361349 0.885849 0.808718 16 1 0 5.364036 -0.876077 0.812532 17 1 0 4.274961 0.000870 -0.281378 18 8 0 4.082038 0.006378 3.012299 19 1 0 2.274598 0.002888 0.444122 20 1 0 -1.012533 0.030098 -0.396600 21 1 0 0.510188 0.904640 -0.394719 22 1 0 0.498673 -0.863953 -0.405214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506540 0.000000 3 C 2.532774 1.417998 0.000000 4 C 3.822447 2.449354 1.396636 0.000000 5 C 4.323773 2.817463 2.410047 1.388192 0.000000 6 C 3.842818 2.448862 2.792301 2.411666 1.386205 7 C 2.554807 1.393932 2.392312 2.760965 2.386530 8 Br 3.241752 2.907479 4.207792 4.693970 4.140719 9 H 4.704767 3.420618 3.873074 3.394497 2.151119 10 H 5.406789 3.900503 3.390042 2.141480 1.083040 11 H 4.672833 3.418275 2.140764 1.076968 2.149301 12 N 2.810015 2.410493 1.409874 2.455644 3.714745 13 C 4.153774 3.736544 2.519937 3.034936 4.419896 14 C 4.781779 4.793640 3.807268 4.523718 5.898968 15 H 5.492401 5.476840 4.452789 5.049904 6.419136 16 H 5.500853 5.481449 4.453790 5.046946 6.416965 17 H 4.286045 4.633768 3.937090 4.925535 6.239577 18 O 5.075118 4.351460 2.963143 2.889979 4.226806 19 H 2.319575 2.510439 2.054824 3.325505 4.464388 20 H 1.085480 2.154963 3.439991 4.602949 4.840269 21 H 1.094366 2.160606 2.850765 4.172652 4.824519 22 H 1.094436 2.160787 2.853262 4.174573 4.824996 6 7 8 9 10 6 C 0.000000 7 C 1.389396 0.000000 8 Br 2.832352 1.934841 0.000000 9 H 1.080807 2.150430 2.898868 0.000000 10 H 2.139987 3.370838 4.971077 2.476489 0.000000 11 H 3.390331 3.837883 5.770874 4.289349 2.475434 12 N 4.201704 3.667884 5.316339 5.282339 4.592859 13 C 5.207353 4.903105 6.640407 6.273746 5.089396 14 C 6.583603 6.093960 7.668410 7.662010 6.600364 15 H 7.170484 6.743670 8.337024 8.236945 7.052515 16 H 7.171279 6.747325 8.343127 8.237704 7.048405 17 H 6.713512 6.008648 7.384835 7.790470 7.061729 18 O 5.279085 5.296330 7.164199 6.283842 4.656042 19 H 4.705683 3.894553 5.276002 5.765955 5.421594 20 H 4.063641 2.675923 2.636972 4.737279 5.905377 21 H 4.479423 3.274584 3.976540 5.368365 5.886693 22 H 4.478363 3.272841 3.972476 5.366602 5.887214 11 12 13 14 15 11 H 0.000000 12 N 2.684832 0.000000 13 C 2.737374 1.371160 0.000000 14 C 4.241675 2.430412 1.513701 0.000000 15 H 4.662109 3.145529 2.129066 1.091156 0.000000 16 H 4.655658 3.146454 2.129066 1.091140 1.761932 17 H 4.863803 2.539922 2.193670 1.089391 1.775312 18 O 2.180755 2.294168 1.225418 2.390992 2.695529 19 H 3.675640 1.007112 2.011073 2.466566 3.231189 20 H 5.543708 3.884718 5.236053 5.845084 6.543048 21 H 4.906743 2.791631 4.014943 4.451036 4.998237 22 H 4.909519 2.795676 4.023089 4.457953 5.308583 16 17 18 19 20 16 H 0.000000 17 H 1.775319 0.000000 18 O 2.694665 3.299327 0.000000 19 H 3.233100 2.127864 3.140444 0.000000 20 H 6.553151 5.288831 6.129912 3.393050 0.000000 21 H 5.309261 3.873392 5.017246 2.151733 1.755992 22 H 5.015457 3.876030 5.027661 2.150975 1.755888 21 22 21 H 0.000000 22 H 1.768662 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205877 -1.922955 -0.000184 2 6 0 -0.163388 -0.417015 0.001041 3 6 0 1.084452 0.256492 0.002838 4 6 0 1.148036 1.651679 0.003728 5 6 0 -0.023135 2.396954 0.002826 6 6 0 -1.260611 1.772283 0.001293 7 6 0 -1.304481 0.383580 0.000525 8 35 0 -3.070846 -0.406080 -0.001365 9 1 0 -2.173751 2.350486 0.000738 10 1 0 0.030844 3.478648 0.003498 11 1 0 2.110205 2.135507 0.004849 12 7 0 2.243649 -0.546007 0.004510 13 6 0 3.565805 -0.182768 -0.001963 14 6 0 4.540357 -1.341009 0.002125 15 1 0 5.175037 -1.263816 -0.882095 16 1 0 5.182447 -1.251376 0.879778 17 1 0 4.061761 -2.319599 0.011030 18 8 0 3.958371 0.978037 -0.010489 19 1 0 2.081846 -1.540019 0.010354 20 1 0 -1.226971 -2.291215 -0.004472 21 1 0 0.292942 -2.335038 -0.882797 22 1 0 0.285783 -2.336483 0.885850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7151268 0.3124529 0.2651754 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 930.6149311752 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.99D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 8.04D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385176/Gau-300103.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000006 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10727643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1289 556. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 6.35D-15 for 978 946. Error on total polarization charges = 0.01899 SCF Done: E(RB3LYP) = -3053.27604019 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000000818 -0.000002320 0.000000077 2 6 0.000002072 -0.000004725 -0.000000740 3 6 -0.000002710 -0.000006096 0.000001134 4 6 0.000000156 0.000007434 -0.000001111 5 6 0.000000212 0.000000116 -0.000000009 6 6 0.000000587 0.000000092 0.000000807 7 6 -0.000001079 0.000001039 0.000000828 8 35 -0.000001096 -0.000000122 0.000001543 9 1 0.000000347 -0.000000014 0.000000560 10 1 0.000000548 0.000000462 0.000000174 11 1 0.000001195 -0.000001419 -0.000000148 12 7 0.000010938 0.000010807 0.000001963 13 6 -0.000003927 -0.000012357 -0.000008994 14 6 -0.000001359 0.000001276 -0.000000362 15 1 -0.000001278 -0.000000059 -0.000000645 16 1 -0.000002030 -0.000000839 -0.000000719 17 1 -0.000002363 0.000001467 0.000000422 18 8 -0.000000719 0.000002030 0.000008665 19 1 -0.000001068 0.000001965 -0.000004075 20 1 0.000000289 -0.000000165 0.000000450 21 1 -0.000000602 0.000000698 -0.000000805 22 1 0.000001071 0.000000729 0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012357 RMS 0.000003397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010311 RMS 0.000002486 Search for a local minimum. Step number 17 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -1.76D-08 DEPred=-1.09D-08 R= 1.61D+00 Trust test= 1.61D+00 RLast= 2.39D-03 DXMaxT set to 4.60D-01 ITU= 0 0 0 1 0 1 -1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00026 0.00131 0.00521 0.01295 0.01475 Eigenvalues --- 0.01572 0.01950 0.02005 0.02187 0.02193 Eigenvalues --- 0.02230 0.02246 0.02251 0.02261 0.04076 Eigenvalues --- 0.06780 0.07112 0.07125 0.08484 0.15934 Eigenvalues --- 0.15993 0.15997 0.16000 0.16000 0.16002 Eigenvalues --- 0.16017 0.16113 0.16204 0.16668 0.18017 Eigenvalues --- 0.22080 0.23013 0.23598 0.24904 0.24997 Eigenvalues --- 0.25566 0.26079 0.30133 0.30821 0.31656 Eigenvalues --- 0.31834 0.32584 0.32874 0.34105 0.34449 Eigenvalues --- 0.35381 0.35630 0.35893 0.36219 0.40627 Eigenvalues --- 0.42834 0.43309 0.45636 0.46597 0.46845 Eigenvalues --- 0.47384 0.47700 0.49806 0.64276 0.91554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.90229060D-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. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.87599 -0.12401 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00110530 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84695 0.00000 -0.00001 0.00000 -0.00000 2.84695 R2 2.05126 -0.00000 0.00001 -0.00001 -0.00000 2.05126 R3 2.06805 0.00000 0.00001 0.00001 0.00001 2.06807 R4 2.06818 -0.00000 -0.00001 -0.00000 -0.00002 2.06817 R5 2.67963 -0.00000 0.00002 -0.00002 -0.00000 2.67963 R6 2.63415 0.00000 -0.00002 0.00002 0.00000 2.63415 R7 2.63926 -0.00000 0.00001 -0.00001 -0.00000 2.63926 R8 2.66427 -0.00000 0.00001 -0.00001 0.00000 2.66428 R9 2.62330 -0.00000 0.00000 -0.00000 -0.00000 2.62330 R10 2.03517 0.00000 -0.00000 0.00001 0.00000 2.03517 R11 2.61955 -0.00000 -0.00000 -0.00000 -0.00000 2.61955 R12 2.04665 -0.00000 -0.00000 0.00000 -0.00000 2.04665 R13 2.62558 0.00000 -0.00000 0.00000 0.00000 2.62558 R14 2.04243 0.00000 -0.00000 0.00000 0.00000 2.04243 R15 3.65632 0.00000 -0.00001 0.00001 0.00000 3.65632 R16 2.59112 -0.00001 -0.00004 -0.00001 -0.00005 2.59106 R17 1.90317 0.00000 -0.00000 0.00001 0.00001 1.90317 R18 2.86048 -0.00000 -0.00002 -0.00000 -0.00002 2.86046 R19 2.31570 0.00001 0.00002 0.00001 0.00003 2.31573 R20 2.06199 -0.00000 -0.00000 -0.00001 -0.00001 2.06198 R21 2.06196 -0.00000 0.00004 -0.00000 0.00004 2.06199 R22 2.05865 0.00000 -0.00003 0.00001 -0.00002 2.05863 A1 1.94514 0.00000 -0.00001 0.00001 0.00000 1.94514 A2 1.94357 0.00000 0.00003 0.00000 0.00003 1.94360 A3 1.94375 -0.00000 -0.00001 -0.00001 -0.00003 1.94372 A4 1.87322 -0.00000 0.00002 -0.00001 0.00001 1.87323 A5 1.87297 0.00000 -0.00003 0.00002 -0.00001 1.87296 A6 1.88167 -0.00000 0.00001 -0.00002 -0.00000 1.88167 A7 2.09393 -0.00000 0.00004 -0.00005 -0.00001 2.09393 A8 2.15439 0.00000 -0.00005 0.00006 0.00001 2.15440 A9 2.03486 -0.00000 0.00001 -0.00001 -0.00000 2.03486 A10 2.11127 0.00000 -0.00001 0.00002 0.00001 2.11128 A11 2.04113 -0.00000 0.00001 -0.00002 -0.00001 2.04112 A12 2.13078 -0.00000 0.00001 -0.00000 0.00000 2.13079 A13 2.09197 -0.00000 0.00000 -0.00001 -0.00000 2.09197 A14 2.08227 -0.00000 -0.00001 0.00000 -0.00001 2.08225 A15 2.10895 0.00000 0.00001 0.00001 0.00001 2.10896 A16 2.10740 -0.00000 0.00000 -0.00000 -0.00000 2.10740 A17 2.08765 0.00000 0.00000 0.00000 0.00000 2.08766 A18 2.08813 0.00000 -0.00000 0.00000 -0.00000 2.08813 A19 2.06985 0.00000 -0.00000 0.00001 0.00000 2.06986 A20 2.10964 -0.00000 0.00000 -0.00001 -0.00000 2.10964 A21 2.10369 -0.00000 0.00000 -0.00000 -0.00000 2.10369 A22 2.15102 -0.00000 0.00001 -0.00001 -0.00000 2.15101 A23 2.10939 0.00000 -0.00002 0.00003 0.00001 2.10940 A24 2.02278 -0.00000 0.00002 -0.00002 -0.00001 2.02277 A25 2.26793 -0.00000 0.00003 -0.00002 0.00001 2.26793 A26 2.01497 0.00000 0.00002 -0.00000 0.00002 2.01498 A27 2.00029 0.00000 -0.00004 0.00002 -0.00002 2.00027 A28 2.00214 -0.00001 0.00009 -0.00004 0.00005 2.00219 A29 2.16504 0.00000 0.00004 -0.00002 0.00003 2.16506 A30 2.11600 0.00001 -0.00013 0.00006 -0.00008 2.11593 A31 1.89459 0.00000 -0.00002 0.00002 -0.00000 1.89458 A32 1.89460 -0.00000 -0.00011 0.00002 -0.00009 1.89451 A33 1.98725 -0.00000 0.00021 -0.00006 0.00015 1.98740 A34 1.87938 0.00000 -0.00023 0.00006 -0.00017 1.87921 A35 1.90256 0.00000 0.00010 -0.00001 0.00010 1.90265 A36 1.90259 0.00000 0.00002 -0.00001 0.00000 1.90260 D1 -3.13866 -0.00000 -0.00107 -0.00022 -0.00129 -3.13996 D2 0.00294 -0.00000 -0.00114 -0.00018 -0.00132 0.00163 D3 -1.04747 -0.00000 -0.00104 -0.00022 -0.00126 -1.04873 D4 2.09414 -0.00000 -0.00110 -0.00018 -0.00128 2.09286 D5 1.05352 -0.00000 -0.00101 -0.00025 -0.00126 1.05226 D6 -2.08806 -0.00000 -0.00108 -0.00020 -0.00128 -2.08934 D7 3.14137 0.00000 0.00008 0.00004 0.00012 3.14149 D8 -0.00089 0.00000 0.00028 0.00001 0.00028 -0.00061 D9 -0.00024 0.00000 0.00014 0.00001 0.00014 -0.00009 D10 3.14069 0.00000 0.00034 -0.00003 0.00031 3.14099 D11 -3.14128 -0.00000 -0.00010 -0.00004 -0.00014 -3.14142 D12 0.00030 -0.00000 -0.00013 -0.00003 -0.00016 0.00014 D13 0.00033 -0.00000 -0.00017 0.00000 -0.00016 0.00017 D14 -3.14128 0.00000 -0.00020 0.00001 -0.00018 -3.14146 D15 -0.00002 -0.00000 -0.00003 -0.00000 -0.00003 -0.00005 D16 -3.14133 -0.00000 0.00003 -0.00006 -0.00003 -3.14136 D17 -3.14091 -0.00000 -0.00024 0.00004 -0.00020 -3.14111 D18 0.00096 -0.00000 -0.00018 -0.00002 -0.00020 0.00076 D19 3.13362 0.00001 0.00089 0.00067 0.00156 3.13518 D20 -0.00668 0.00000 0.00080 0.00047 0.00127 -0.00541 D21 -0.00865 0.00001 0.00109 0.00063 0.00172 -0.00693 D22 3.13424 0.00000 0.00100 0.00043 0.00143 3.13567 D23 0.00021 -0.00000 -0.00007 -0.00001 -0.00008 0.00013 D24 -3.14157 -0.00000 -0.00000 -0.00002 -0.00002 -3.14159 D25 3.14152 0.00000 -0.00013 0.00005 -0.00008 3.14144 D26 -0.00026 0.00000 -0.00007 0.00004 -0.00002 -0.00028 D27 -0.00013 0.00000 0.00005 0.00001 0.00006 -0.00006 D28 3.14143 -0.00000 0.00007 -0.00001 0.00006 3.14149 D29 -3.14153 0.00000 -0.00002 0.00002 0.00001 -3.14153 D30 0.00002 -0.00000 0.00001 0.00000 0.00001 0.00003 D31 -0.00015 -0.00000 0.00008 -0.00001 0.00006 -0.00009 D32 3.14145 -0.00000 0.00010 -0.00002 0.00008 3.14153 D33 3.14148 0.00000 0.00005 0.00001 0.00006 3.14154 D34 -0.00010 0.00000 0.00008 -0.00000 0.00008 -0.00003 D35 -3.14124 0.00000 -0.00013 -0.00010 -0.00023 -3.14147 D36 0.00029 -0.00000 -0.00015 -0.00010 -0.00025 0.00004 D37 -0.00093 0.00000 -0.00005 0.00011 0.00006 -0.00087 D38 3.14061 0.00000 -0.00007 0.00011 0.00004 3.14064 D39 2.12117 -0.00000 0.00104 0.00029 0.00133 2.12251 D40 -2.12383 0.00000 0.00070 0.00038 0.00108 -2.12275 D41 -0.00130 0.00000 0.00079 0.00033 0.00111 -0.00019 D42 -1.02036 0.00000 0.00106 0.00029 0.00135 -1.01901 D43 1.01782 0.00000 0.00072 0.00038 0.00110 1.01892 D44 3.14035 0.00000 0.00080 0.00033 0.00113 3.14148 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004745 0.001800 NO RMS Displacement 0.001105 0.001200 YES Predicted change in Energy=-2.438167D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001860 0.020835 -0.000766 2 6 0 -0.000320 0.012440 1.505749 3 6 0 1.228750 0.004437 2.212882 4 6 0 1.254407 -0.003301 3.609260 5 6 0 0.063425 -0.003150 4.322449 6 6 0 -1.156615 0.004457 3.664417 7 6 0 -1.162741 0.012011 2.275055 8 35 0 -2.906999 0.022222 1.437753 9 1 0 -2.085122 0.004499 4.217607 10 1 0 0.087992 -0.009163 5.405194 11 1 0 2.203078 -0.009064 4.119015 12 7 0 2.409312 0.004060 1.442155 13 6 0 3.721100 0.004055 1.841172 14 6 0 4.726784 0.003747 0.709867 15 1 0 5.362728 0.884694 0.810454 16 1 0 5.362733 -0.877140 0.811038 17 1 0 4.275119 0.003381 -0.281469 18 8 0 4.082049 0.004358 3.012240 19 1 0 2.274572 0.004655 0.444093 20 1 0 -1.012561 0.028036 -0.396615 21 1 0 0.508902 0.904793 -0.394967 22 1 0 0.499925 -0.863817 -0.404963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506540 0.000000 3 C 2.532767 1.417997 0.000000 4 C 3.822444 2.449356 1.396635 0.000000 5 C 4.323775 2.817465 2.410044 1.388192 0.000000 6 C 3.842824 2.448863 2.792296 2.411665 1.386204 7 C 2.554816 1.393935 2.392311 2.760968 2.386533 8 Br 3.241785 2.907490 4.207797 4.693974 4.140717 9 H 4.704776 3.420619 3.873069 3.394496 2.151117 10 H 5.406790 3.900505 3.390040 2.141480 1.083040 11 H 4.672819 3.418272 2.140757 1.076968 2.149310 12 N 2.809991 2.410486 1.409875 2.455648 3.714745 13 C 4.153727 3.736515 2.519916 3.034924 4.419884 14 C 4.781775 4.793644 3.807270 4.523708 5.898959 15 H 5.493918 5.477824 4.453250 5.049768 6.419111 16 H 5.499477 5.480540 4.453332 5.046978 6.416894 17 H 4.286216 4.633963 3.937278 4.925700 6.239750 18 O 5.075115 4.351473 2.963155 2.889992 4.226824 19 H 2.319548 2.510440 2.054838 3.325520 4.464401 20 H 1.085479 2.154963 3.439986 4.602952 4.840278 21 H 1.094374 2.160630 2.851262 4.173038 4.824607 22 H 1.094428 2.160762 2.852747 4.174173 4.824905 6 7 8 9 10 6 C 0.000000 7 C 1.389396 0.000000 8 Br 2.832348 1.934842 0.000000 9 H 1.080807 2.150430 2.898859 0.000000 10 H 2.139985 3.370839 4.971071 2.476485 0.000000 11 H 3.390336 3.837886 5.770878 4.289355 2.475448 12 N 4.201700 3.667881 5.316343 5.282336 4.592862 13 C 5.207334 4.903083 6.640389 6.273727 5.089391 14 C 6.583598 6.093964 7.668429 7.662004 6.600353 15 H 7.170896 6.744508 8.338210 8.237348 7.052195 16 H 7.170836 6.746537 8.342068 8.237266 7.048585 17 H 6.713699 6.008845 7.385046 7.790658 7.061893 18 O 5.279103 5.296350 7.164225 6.283861 4.656061 19 H 4.705691 3.894560 5.276016 5.765963 5.421609 20 H 4.063655 2.675936 2.637012 4.737297 5.905387 21 H 4.479191 3.274213 3.975698 5.367991 5.886795 22 H 4.478603 3.273230 3.973386 5.366991 5.887109 11 12 13 14 15 11 H 0.000000 12 N 2.684825 0.000000 13 C 2.737359 1.371132 0.000000 14 C 4.241645 2.430417 1.513688 0.000000 15 H 4.661413 3.145986 2.129049 1.091151 0.000000 16 H 4.656145 3.146033 2.129000 1.091159 1.761834 17 H 4.863926 2.540102 2.193751 1.089380 1.775360 18 O 2.180748 2.294171 1.225433 2.390943 2.694994 19 H 3.675643 1.007116 2.011037 2.466573 3.231934 20 H 5.543701 3.884696 5.236011 5.845082 6.544860 21 H 4.907280 2.792470 4.016199 4.452311 5.001307 22 H 4.908942 2.794783 4.021727 4.456664 5.308614 16 17 18 19 20 16 H 0.000000 17 H 1.775329 0.000000 18 O 2.694899 3.299364 0.000000 19 H 3.232484 2.128058 3.140438 0.000000 20 H 6.551500 5.288991 6.129919 3.393019 0.000000 21 H 5.309370 3.874250 5.018687 2.152176 1.756006 22 H 5.012559 3.875484 5.026193 2.150468 1.755872 21 22 21 H 0.000000 22 H 1.768661 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205859 -1.922963 0.000043 2 6 0 -0.163389 -0.417023 0.000955 3 6 0 1.084447 0.256489 0.002360 4 6 0 1.148033 1.651676 0.003102 5 6 0 -0.023139 2.396948 0.002403 6 6 0 -1.260613 1.772275 0.001127 7 6 0 -1.304485 0.383572 0.000485 8 35 0 -3.070857 -0.406075 -0.001187 9 1 0 -2.173754 2.350478 0.000672 10 1 0 0.030837 3.478643 0.002979 11 1 0 2.110209 2.135491 0.003951 12 7 0 2.243642 -0.546016 0.003597 13 6 0 3.565777 -0.182789 -0.001673 14 6 0 4.540368 -1.340982 0.001724 15 1 0 5.176475 -1.262022 -0.881307 16 1 0 5.181158 -1.252816 0.880497 17 1 0 4.061952 -2.319669 0.008146 18 8 0 3.958391 0.978026 -0.008696 19 1 0 2.081848 -1.540039 0.008296 20 1 0 -1.226952 -2.291239 -0.002654 21 1 0 0.291670 -2.335216 -0.883228 22 1 0 0.287104 -2.336309 0.885427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7151457 0.3124513 0.2651744 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 930.6145195418 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.99D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 8.04D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385176/Gau-300103.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000015 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10727643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1380 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 403. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-14 for 979 946. Error on total polarization charges = 0.01899 SCF Done: E(RB3LYP) = -3053.27604022 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001126 -0.000005876 0.000000380 2 6 0.000000649 -0.000002994 0.000000504 3 6 -0.000003962 -0.000002116 -0.000000431 4 6 0.000001372 0.000008573 -0.000002967 5 6 0.000000810 -0.000000429 0.000000635 6 6 0.000000460 -0.000000419 0.000000267 7 6 -0.000000120 -0.000001218 0.000000290 8 35 0.000000425 -0.000000965 0.000000457 9 1 0.000000335 0.000000578 0.000000479 10 1 0.000000648 0.000000953 0.000000244 11 1 0.000001083 -0.000002798 0.000000859 12 7 0.000001379 0.000003486 -0.000005217 13 6 0.000016420 0.000007307 0.000009833 14 6 0.000027745 -0.000012223 0.000012631 15 1 -0.000010243 0.000007071 -0.000005519 16 1 -0.000010219 -0.000001926 -0.000008906 17 1 -0.000010429 0.000001872 -0.000001365 18 8 -0.000011821 -0.000005179 -0.000001051 19 1 -0.000002829 0.000001165 -0.000001799 20 1 -0.000000574 0.000003471 0.000000353 21 1 -0.000000380 0.000001045 -0.000001057 22 1 0.000000375 0.000000620 0.000001380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027745 RMS 0.000006019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021214 RMS 0.000004250 Search for a local minimum. Step number 18 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.97D-08 DEPred=-2.44D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 5.29D-03 DXMaxT set to 4.60D-01 ITU= 0 0 0 0 1 0 1 -1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00025 0.00101 0.00408 0.01286 0.01476 Eigenvalues --- 0.01569 0.01953 0.02012 0.02189 0.02193 Eigenvalues --- 0.02240 0.02247 0.02251 0.02262 0.04079 Eigenvalues --- 0.06778 0.07111 0.07133 0.09797 0.15930 Eigenvalues --- 0.15990 0.15997 0.16000 0.16001 0.16003 Eigenvalues --- 0.16015 0.16147 0.16203 0.16674 0.19199 Eigenvalues --- 0.22081 0.23054 0.23610 0.24904 0.24997 Eigenvalues --- 0.25589 0.27071 0.29919 0.31025 0.31700 Eigenvalues --- 0.31846 0.32604 0.33352 0.34106 0.34475 Eigenvalues --- 0.35373 0.35630 0.35893 0.36189 0.40800 Eigenvalues --- 0.42703 0.43261 0.45603 0.46580 0.46802 Eigenvalues --- 0.47318 0.47696 0.50173 0.64396 0.91980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.84582214D-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. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.74867 -0.74867 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00097441 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84695 -0.00000 -0.00000 -0.00000 -0.00000 2.84694 R2 2.05126 0.00000 -0.00000 0.00000 0.00000 2.05126 R3 2.06807 0.00000 0.00001 0.00000 0.00001 2.06808 R4 2.06817 -0.00000 -0.00001 -0.00000 -0.00001 2.06816 R5 2.67963 -0.00000 -0.00000 0.00001 0.00000 2.67963 R6 2.63415 -0.00000 0.00000 -0.00001 -0.00001 2.63415 R7 2.63926 -0.00000 -0.00000 0.00000 0.00000 2.63926 R8 2.66428 -0.00000 0.00000 0.00001 0.00001 2.66429 R9 2.62330 -0.00000 -0.00000 0.00000 0.00000 2.62330 R10 2.03517 0.00000 0.00000 -0.00000 -0.00000 2.03517 R11 2.61955 0.00000 -0.00000 0.00000 -0.00000 2.61955 R12 2.04665 0.00000 -0.00000 0.00000 0.00000 2.04665 R13 2.62558 0.00000 0.00000 -0.00000 -0.00000 2.62558 R14 2.04243 -0.00000 0.00000 0.00000 0.00000 2.04243 R15 3.65632 -0.00000 0.00000 -0.00001 -0.00001 3.65631 R16 2.59106 0.00000 -0.00004 0.00001 -0.00003 2.59104 R17 1.90317 0.00000 0.00000 -0.00000 0.00000 1.90318 R18 2.86046 -0.00000 -0.00002 0.00000 -0.00002 2.86044 R19 2.31573 -0.00000 0.00002 -0.00000 0.00002 2.31575 R20 2.06198 -0.00000 -0.00001 -0.00000 -0.00001 2.06197 R21 2.06199 -0.00001 0.00003 -0.00001 0.00001 2.06201 R22 2.05863 0.00001 -0.00002 0.00001 -0.00001 2.05862 A1 1.94514 -0.00000 0.00000 -0.00001 -0.00001 1.94513 A2 1.94360 0.00000 0.00002 0.00000 0.00002 1.94362 A3 1.94372 -0.00000 -0.00002 0.00000 -0.00002 1.94371 A4 1.87323 -0.00000 0.00001 -0.00002 -0.00001 1.87322 A5 1.87296 0.00000 -0.00001 0.00002 0.00001 1.87297 A6 1.88167 0.00000 -0.00000 0.00001 0.00001 1.88167 A7 2.09393 0.00000 -0.00001 0.00003 0.00002 2.09395 A8 2.15440 -0.00000 0.00001 -0.00003 -0.00002 2.15438 A9 2.03486 -0.00000 -0.00000 0.00000 0.00000 2.03486 A10 2.11128 0.00000 0.00000 -0.00001 -0.00000 2.11127 A11 2.04112 0.00000 -0.00001 0.00001 0.00000 2.04113 A12 2.13079 -0.00000 0.00000 -0.00000 -0.00000 2.13079 A13 2.09197 -0.00000 -0.00000 0.00000 0.00000 2.09197 A14 2.08225 0.00000 -0.00001 0.00000 -0.00001 2.08225 A15 2.10896 -0.00000 0.00001 -0.00000 0.00001 2.10897 A16 2.10740 -0.00000 -0.00000 0.00000 0.00000 2.10740 A17 2.08766 0.00000 0.00000 0.00000 0.00000 2.08766 A18 2.08813 0.00000 -0.00000 -0.00000 -0.00000 2.08813 A19 2.06986 -0.00000 0.00000 -0.00000 -0.00000 2.06985 A20 2.10964 0.00000 -0.00000 0.00000 0.00000 2.10964 A21 2.10369 -0.00000 -0.00000 0.00000 -0.00000 2.10369 A22 2.15101 -0.00000 -0.00000 0.00000 0.00000 2.15102 A23 2.10940 -0.00000 0.00001 -0.00002 -0.00001 2.10939 A24 2.02277 0.00000 -0.00000 0.00002 0.00001 2.02278 A25 2.26793 -0.00000 0.00000 0.00001 0.00001 2.26795 A26 2.01498 -0.00000 0.00001 -0.00001 -0.00000 2.01498 A27 2.00027 0.00000 -0.00002 0.00000 -0.00001 2.00026 A28 2.00219 -0.00002 0.00004 -0.00004 -0.00000 2.00219 A29 2.16506 -0.00000 0.00002 -0.00000 0.00002 2.16508 A30 2.11593 0.00002 -0.00006 0.00004 -0.00001 2.11591 A31 1.89458 -0.00000 -0.00000 0.00001 0.00000 1.89459 A32 1.89451 0.00001 -0.00007 0.00005 -0.00002 1.89449 A33 1.98740 -0.00002 0.00011 -0.00009 0.00002 1.98742 A34 1.87921 0.00001 -0.00013 0.00009 -0.00004 1.87917 A35 1.90265 0.00000 0.00007 -0.00004 0.00003 1.90269 A36 1.90260 0.00000 0.00000 -0.00001 -0.00000 1.90259 D1 -3.13996 0.00000 -0.00097 0.00019 -0.00078 -3.14073 D2 0.00163 0.00000 -0.00099 0.00020 -0.00079 0.00084 D3 -1.04873 -0.00000 -0.00094 0.00016 -0.00078 -1.04951 D4 2.09286 0.00000 -0.00096 0.00016 -0.00080 2.09206 D5 1.05226 -0.00000 -0.00094 0.00017 -0.00077 1.05149 D6 -2.08934 0.00000 -0.00096 0.00018 -0.00078 -2.09012 D7 3.14149 -0.00000 0.00009 -0.00003 0.00006 3.14155 D8 -0.00061 -0.00000 0.00021 0.00001 0.00022 -0.00039 D9 -0.00009 -0.00000 0.00011 -0.00004 0.00007 -0.00002 D10 3.14099 -0.00000 0.00023 0.00000 0.00023 3.14122 D11 -3.14142 0.00000 -0.00011 0.00003 -0.00008 -3.14150 D12 0.00014 0.00000 -0.00012 0.00004 -0.00008 0.00006 D13 0.00017 0.00000 -0.00012 0.00003 -0.00009 0.00007 D14 -3.14146 0.00000 -0.00014 0.00004 -0.00009 -3.14155 D15 -0.00005 0.00000 -0.00002 0.00002 -0.00000 -0.00005 D16 -3.14136 -0.00000 -0.00002 -0.00002 -0.00004 -3.14141 D17 -3.14111 0.00000 -0.00015 -0.00002 -0.00017 -3.14128 D18 0.00076 -0.00000 -0.00015 -0.00006 -0.00021 0.00055 D19 3.13518 0.00001 0.00116 0.00044 0.00160 3.13678 D20 -0.00541 0.00000 0.00095 0.00026 0.00121 -0.00420 D21 -0.00693 0.00001 0.00129 0.00048 0.00176 -0.00516 D22 3.13567 0.00000 0.00107 0.00030 0.00137 3.13704 D23 0.00013 0.00000 -0.00006 0.00001 -0.00005 0.00008 D24 -3.14159 0.00000 -0.00002 0.00001 -0.00001 3.14159 D25 3.14144 0.00000 -0.00006 0.00005 -0.00001 3.14143 D26 -0.00028 0.00000 -0.00002 0.00005 0.00003 -0.00025 D27 -0.00006 -0.00000 0.00005 -0.00001 0.00003 -0.00003 D28 3.14149 -0.00000 0.00005 -0.00001 0.00004 3.14153 D29 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D30 0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00003 D31 -0.00009 -0.00000 0.00005 -0.00000 0.00004 -0.00005 D32 3.14153 -0.00000 0.00006 -0.00002 0.00004 3.14158 D33 3.14154 -0.00000 0.00005 -0.00001 0.00003 3.14157 D34 -0.00003 -0.00000 0.00006 -0.00002 0.00004 0.00001 D35 -3.14147 -0.00000 -0.00017 -0.00002 -0.00019 3.14153 D36 0.00004 0.00000 -0.00019 0.00000 -0.00018 -0.00014 D37 -0.00087 0.00000 0.00004 0.00016 0.00020 -0.00067 D38 3.14064 0.00000 0.00003 0.00018 0.00021 3.14085 D39 2.12251 -0.00001 0.00100 -0.00018 0.00081 2.12332 D40 -2.12275 0.00001 0.00081 -0.00005 0.00076 -2.12199 D41 -0.00019 0.00000 0.00083 -0.00008 0.00075 0.00056 D42 -1.01901 -0.00001 0.00101 -0.00020 0.00081 -1.01820 D43 1.01892 0.00001 0.00082 -0.00007 0.00075 1.01967 D44 3.14148 0.00000 0.00085 -0.00010 0.00075 -3.14096 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004168 0.001800 NO RMS Displacement 0.000974 0.001200 YES Predicted change in Energy=-1.422917D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001884 0.020420 -0.000765 2 6 0 -0.000315 0.012350 1.505750 3 6 0 1.228758 0.004746 2.212888 4 6 0 1.254409 -0.002759 3.609269 5 6 0 0.063422 -0.002762 4.322452 6 6 0 -1.156615 0.004521 3.664412 7 6 0 -1.162735 0.011868 2.275050 8 35 0 -2.906977 0.021707 1.437719 9 1 0 -2.085126 0.004479 4.217596 10 1 0 0.087984 -0.008601 5.405197 11 1 0 2.203081 -0.008262 4.119023 12 7 0 2.409331 0.004715 1.442166 13 6 0 3.721107 0.003441 1.841168 14 6 0 4.726777 0.003796 0.709861 15 1 0 5.363802 0.883786 0.811916 16 1 0 5.361672 -0.878023 0.809600 17 1 0 4.275127 0.005586 -0.281477 18 8 0 4.082087 0.002183 3.012237 19 1 0 2.274595 0.006343 0.444103 20 1 0 -1.012601 0.026547 -0.396595 21 1 0 0.508002 0.904794 -0.395187 22 1 0 0.500755 -0.863830 -0.404761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506538 0.000000 3 C 2.532782 1.417999 0.000000 4 C 3.822454 2.449357 1.396636 0.000000 5 C 4.323772 2.817463 2.410046 1.388192 0.000000 6 C 3.842809 2.448860 2.792298 2.411666 1.386204 7 C 2.554796 1.393931 2.392311 2.760967 2.386531 8 Br 3.241728 2.907473 4.207787 4.693970 4.140719 9 H 4.704755 3.420615 3.873071 3.394497 2.151118 10 H 5.406788 3.900503 3.390042 2.141481 1.083040 11 H 4.672831 3.418270 2.140753 1.076967 2.149314 12 N 2.810027 2.410496 1.409881 2.455654 3.714753 13 C 4.153754 3.736518 2.519917 3.034933 4.419894 14 C 4.781788 4.793632 3.807260 4.523709 5.898960 15 H 5.495129 5.478554 4.453541 5.049580 6.419023 16 H 5.498329 5.479807 4.453030 5.047162 6.416982 17 H 4.286238 4.633964 3.937286 4.925719 6.239766 18 O 5.075168 4.351506 2.963182 2.890023 4.226860 19 H 2.319583 2.510447 2.054842 3.325528 4.464410 20 H 1.085481 2.154958 3.439995 4.602949 4.840257 21 H 1.094380 2.160649 2.851601 4.173301 4.824668 22 H 1.094421 2.160744 2.852454 4.173951 4.824856 6 7 8 9 10 6 C 0.000000 7 C 1.389395 0.000000 8 Br 2.832353 1.934838 0.000000 9 H 1.080807 2.150429 2.898870 0.000000 10 H 2.139984 3.370837 4.971075 2.476484 0.000000 11 H 3.390338 3.837884 5.770873 4.289358 2.475456 12 N 4.201708 3.667887 5.316336 5.282344 4.592869 13 C 5.207341 4.903084 6.640377 6.273735 5.089404 14 C 6.583591 6.093950 7.668395 7.661999 6.600359 15 H 7.171171 6.745123 8.339100 8.237619 7.051869 16 H 7.170558 6.745912 8.341139 8.236992 7.048915 17 H 6.713707 6.008844 7.385019 7.790666 7.061915 18 O 5.279141 5.296385 7.164251 6.283901 4.656096 19 H 4.705698 3.894564 5.276002 5.765971 5.421619 20 H 4.063620 2.675900 2.636928 4.737252 5.905364 21 H 4.479039 3.273964 3.975105 5.367741 5.886864 22 H 4.478736 3.273443 3.973858 5.367208 5.887055 11 12 13 14 15 11 H 0.000000 12 N 2.684822 0.000000 13 C 2.737364 1.371117 0.000000 14 C 4.241647 2.430397 1.513680 0.000000 15 H 4.660780 3.146249 2.129040 1.091146 0.000000 16 H 4.656765 3.145741 2.128982 1.091166 1.761812 17 H 4.863946 2.540107 2.193756 1.089377 1.775375 18 O 2.180767 2.294176 1.225443 2.390934 2.694705 19 H 3.675644 1.007117 2.011019 2.466542 3.232397 20 H 5.543701 3.884731 5.236040 5.845103 6.546287 21 H 4.907652 2.793037 4.017184 4.453200 5.003632 22 H 4.908617 2.794310 4.020824 4.455829 5.308831 16 17 18 19 20 16 H 0.000000 17 H 1.775330 0.000000 18 O 2.695128 3.299368 0.000000 19 H 3.231986 2.128049 3.140439 0.000000 20 H 6.550154 5.289022 6.129974 3.393058 0.000000 21 H 5.309243 3.874627 5.019893 2.152318 1.756005 22 H 5.010328 3.875172 5.025116 2.150414 1.755872 21 22 21 H 0.000000 22 H 1.768665 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205904 -1.922950 0.000110 2 6 0 -0.163395 -0.417012 0.000776 3 6 0 1.084446 0.256495 0.001815 4 6 0 1.148035 1.651683 0.002396 5 6 0 -0.023137 2.396957 0.001890 6 6 0 -1.260613 1.772286 0.000908 7 6 0 -1.304486 0.383584 0.000401 8 35 0 -3.070847 -0.406078 -0.000938 9 1 0 -2.173753 2.350491 0.000567 10 1 0 0.030839 3.478652 0.002348 11 1 0 2.110213 2.135490 0.003008 12 7 0 2.243646 -0.546014 0.002663 13 6 0 3.565775 -0.182803 -0.001322 14 6 0 4.540341 -1.341009 0.001352 15 1 0 5.177571 -1.260565 -0.880728 16 1 0 5.180043 -1.254290 0.881071 17 1 0 4.061928 -2.319705 0.005567 18 8 0 3.958430 0.978016 -0.006725 19 1 0 2.081848 -1.540043 0.006277 20 1 0 -1.227012 -2.291194 -0.001531 21 1 0 0.290738 -2.335359 -0.883595 22 1 0 0.287916 -2.336168 0.885067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7151410 0.3124520 0.2651745 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 930.6152927357 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.99D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 8.04D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385176/Gau-300103.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000013 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10716300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 941 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 5.89D-15 for 979 946. Error on total polarization charges = 0.01899 SCF Done: E(RB3LYP) = -3053.27604024 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000000672 -0.000007037 -0.000000966 2 6 0.000003524 -0.000001818 -0.000000092 3 6 -0.000003265 0.000001520 -0.000001629 4 6 0.000001407 0.000007529 -0.000005379 5 6 0.000001223 -0.000000866 0.000000833 6 6 -0.000000050 -0.000000291 0.000000929 7 6 -0.000001442 -0.000002444 0.000001690 8 35 -0.000002338 -0.000001194 0.000002162 9 1 0.000000430 0.000000759 0.000000594 10 1 0.000000847 0.000000955 0.000000184 11 1 0.000001977 -0.000002714 0.000001664 12 7 -0.000010521 -0.000003065 -0.000007095 13 6 0.000025690 0.000015501 0.000022293 14 6 0.000036273 -0.000015833 0.000015212 15 1 -0.000012015 0.000009044 -0.000006817 16 1 -0.000011747 -0.000002275 -0.000011062 17 1 -0.000011317 0.000001350 -0.000002631 18 8 -0.000018100 -0.000007610 -0.000009623 19 1 -0.000003920 0.000001947 -0.000000742 20 1 0.000001256 0.000004812 0.000000442 21 1 0.000000489 0.000000766 -0.000001309 22 1 0.000000929 0.000000962 0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036273 RMS 0.000008512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023522 RMS 0.000005349 Search for a local minimum. Step number 19 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.22D-08 DEPred=-1.42D-08 R= 1.56D+00 Trust test= 1.56D+00 RLast= 4.08D-03 DXMaxT set to 4.60D-01 ITU= 0 0 0 0 0 1 0 1 -1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00027 0.00067 0.00315 0.01268 0.01477 Eigenvalues --- 0.01595 0.01958 0.02016 0.02190 0.02193 Eigenvalues --- 0.02240 0.02247 0.02252 0.02262 0.04111 Eigenvalues --- 0.06778 0.07112 0.07136 0.09625 0.15925 Eigenvalues --- 0.15984 0.15996 0.16000 0.16001 0.16002 Eigenvalues --- 0.16013 0.16179 0.16198 0.16682 0.18804 Eigenvalues --- 0.22081 0.23051 0.23613 0.24910 0.24998 Eigenvalues --- 0.25604 0.26561 0.30055 0.31237 0.31523 Eigenvalues --- 0.31854 0.32182 0.33476 0.34105 0.34454 Eigenvalues --- 0.35454 0.35630 0.35893 0.36197 0.40796 Eigenvalues --- 0.42844 0.43286 0.46086 0.46607 0.46795 Eigenvalues --- 0.47686 0.47848 0.52822 0.64295 0.93985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.20731630D-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. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.49595 -1.49595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00158270 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84694 0.00000 -0.00000 0.00001 0.00000 2.84694 R2 2.05126 -0.00000 0.00000 -0.00001 -0.00000 2.05126 R3 2.06808 0.00000 0.00002 0.00000 0.00002 2.06810 R4 2.06816 -0.00000 -0.00002 -0.00000 -0.00002 2.06813 R5 2.67963 -0.00000 0.00001 -0.00001 -0.00001 2.67962 R6 2.63415 0.00001 -0.00001 0.00002 0.00001 2.63415 R7 2.63926 -0.00000 0.00000 -0.00001 -0.00000 2.63926 R8 2.66429 -0.00001 0.00002 -0.00001 0.00001 2.66429 R9 2.62330 -0.00000 0.00000 -0.00000 -0.00000 2.62330 R10 2.03517 0.00000 -0.00000 0.00000 0.00000 2.03517 R11 2.61955 0.00000 -0.00000 0.00000 -0.00000 2.61954 R12 2.04665 0.00000 0.00000 -0.00000 -0.00000 2.04665 R13 2.62558 0.00000 -0.00000 0.00000 0.00000 2.62558 R14 2.04243 -0.00000 0.00000 -0.00000 0.00000 2.04243 R15 3.65631 0.00000 -0.00001 0.00001 0.00000 3.65632 R16 2.59104 0.00001 -0.00004 0.00002 -0.00002 2.59101 R17 1.90318 0.00000 0.00000 0.00000 0.00001 1.90318 R18 2.86044 0.00000 -0.00002 0.00001 -0.00001 2.86043 R19 2.31575 -0.00001 0.00003 -0.00001 0.00001 2.31577 R20 2.06197 -0.00000 -0.00001 0.00000 -0.00001 2.06196 R21 2.06201 -0.00001 0.00002 -0.00001 0.00001 2.06201 R22 2.05862 0.00001 -0.00001 0.00001 0.00000 2.05862 A1 1.94513 0.00000 -0.00001 0.00001 0.00000 1.94513 A2 1.94362 0.00000 0.00003 -0.00000 0.00003 1.94365 A3 1.94371 -0.00000 -0.00003 -0.00001 -0.00003 1.94368 A4 1.87322 -0.00000 -0.00002 -0.00002 -0.00004 1.87319 A5 1.87297 0.00000 0.00001 0.00003 0.00004 1.87300 A6 1.88167 -0.00000 0.00001 -0.00001 -0.00000 1.88167 A7 2.09395 -0.00001 0.00003 -0.00004 -0.00001 2.09394 A8 2.15438 0.00001 -0.00003 0.00005 0.00001 2.15439 A9 2.03486 -0.00000 0.00000 -0.00001 -0.00000 2.03486 A10 2.11127 0.00000 -0.00001 0.00001 0.00001 2.11128 A11 2.04113 0.00000 0.00001 -0.00001 -0.00000 2.04112 A12 2.13079 -0.00001 -0.00000 -0.00000 -0.00000 2.13078 A13 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A14 2.08225 0.00000 -0.00001 0.00000 -0.00001 2.08224 A15 2.10897 -0.00000 0.00001 -0.00000 0.00001 2.10898 A16 2.10740 -0.00000 0.00000 -0.00000 -0.00000 2.10740 A17 2.08766 -0.00000 0.00000 -0.00000 0.00000 2.08766 A18 2.08813 0.00000 -0.00000 0.00000 0.00000 2.08813 A19 2.06985 0.00000 -0.00000 0.00000 0.00000 2.06986 A20 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A21 2.10369 -0.00000 -0.00000 -0.00000 -0.00000 2.10369 A22 2.15102 -0.00000 0.00000 -0.00001 -0.00000 2.15101 A23 2.10939 0.00001 -0.00002 0.00003 0.00001 2.10940 A24 2.02278 -0.00000 0.00002 -0.00002 -0.00001 2.02278 A25 2.26795 -0.00001 0.00002 -0.00002 -0.00000 2.26795 A26 2.01498 0.00000 -0.00000 -0.00000 -0.00001 2.01497 A27 2.00026 0.00001 -0.00002 0.00002 0.00001 2.00027 A28 2.00219 -0.00001 -0.00000 -0.00001 -0.00002 2.00218 A29 2.16508 -0.00001 0.00002 -0.00003 -0.00000 2.16508 A30 2.11591 0.00002 -0.00002 0.00004 0.00002 2.11593 A31 1.89459 -0.00000 0.00000 0.00000 0.00001 1.89460 A32 1.89449 0.00001 -0.00003 0.00004 0.00001 1.89449 A33 1.98742 -0.00002 0.00003 -0.00006 -0.00003 1.98739 A34 1.87917 0.00001 -0.00006 0.00007 0.00002 1.87919 A35 1.90269 0.00000 0.00005 -0.00005 0.00001 1.90270 A36 1.90259 -0.00000 -0.00001 -0.00000 -0.00001 1.90258 D1 -3.14073 0.00000 -0.00116 0.00010 -0.00106 3.14139 D2 0.00084 0.00000 -0.00118 0.00011 -0.00108 -0.00024 D3 -1.04951 0.00000 -0.00117 0.00009 -0.00109 -1.05059 D4 2.09206 0.00000 -0.00119 0.00009 -0.00110 2.09096 D5 1.05149 -0.00000 -0.00115 0.00007 -0.00109 1.05040 D6 -2.09012 -0.00000 -0.00117 0.00007 -0.00110 -2.09123 D7 3.14155 -0.00000 0.00009 -0.00002 0.00007 -3.14156 D8 -0.00039 -0.00000 0.00033 0.00001 0.00034 -0.00005 D9 -0.00002 -0.00000 0.00011 -0.00002 0.00008 0.00006 D10 3.14122 -0.00000 0.00035 0.00000 0.00035 3.14157 D11 -3.14150 0.00000 -0.00012 0.00001 -0.00011 3.14158 D12 0.00006 0.00000 -0.00012 0.00002 -0.00010 -0.00004 D13 0.00007 0.00000 -0.00014 0.00002 -0.00012 -0.00005 D14 -3.14155 0.00000 -0.00014 0.00002 -0.00012 3.14151 D15 -0.00005 0.00000 -0.00000 0.00001 0.00001 -0.00004 D16 -3.14141 -0.00000 -0.00007 -0.00002 -0.00009 -3.14149 D17 -3.14128 0.00000 -0.00026 -0.00001 -0.00027 -3.14155 D18 0.00055 -0.00000 -0.00032 -0.00005 -0.00037 0.00019 D19 3.13678 0.00001 0.00240 0.00048 0.00287 3.13966 D20 -0.00420 0.00000 0.00181 0.00042 0.00223 -0.00197 D21 -0.00516 0.00000 0.00264 0.00050 0.00314 -0.00202 D22 3.13704 0.00000 0.00205 0.00045 0.00250 3.13953 D23 0.00008 0.00000 -0.00008 -0.00000 -0.00008 0.00000 D24 3.14159 0.00000 -0.00001 0.00001 -0.00001 3.14158 D25 3.14143 0.00000 -0.00001 0.00004 0.00002 3.14145 D26 -0.00025 0.00000 0.00005 0.00004 0.00009 -0.00016 D27 -0.00003 -0.00000 0.00005 -0.00000 0.00004 0.00001 D28 3.14153 -0.00000 0.00006 0.00000 0.00006 -3.14159 D29 -3.14154 0.00000 -0.00001 -0.00001 -0.00002 -3.14156 D30 0.00003 0.00000 -0.00000 -0.00001 -0.00001 0.00002 D31 -0.00005 -0.00000 0.00006 -0.00001 0.00006 0.00001 D32 3.14158 -0.00000 0.00007 -0.00001 0.00006 -3.14155 D33 3.14157 -0.00000 0.00005 -0.00001 0.00004 -3.14157 D34 0.00001 -0.00000 0.00005 -0.00002 0.00004 0.00005 D35 3.14153 -0.00000 -0.00028 0.00006 -0.00022 3.14131 D36 -0.00014 0.00000 -0.00027 0.00006 -0.00021 -0.00035 D37 -0.00067 -0.00000 0.00030 0.00012 0.00042 -0.00025 D38 3.14085 0.00000 0.00031 0.00012 0.00043 3.14128 D39 2.12332 -0.00001 0.00122 -0.00058 0.00063 2.12395 D40 -2.12199 0.00001 0.00114 -0.00047 0.00066 -2.12133 D41 0.00056 0.00000 0.00113 -0.00049 0.00064 0.00120 D42 -1.01820 -0.00001 0.00121 -0.00058 0.00063 -1.01757 D43 1.01967 0.00001 0.00113 -0.00047 0.00066 1.02033 D44 -3.14096 -0.00000 0.00112 -0.00049 0.00063 -3.14033 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007787 0.001800 NO RMS Displacement 0.001583 0.001200 NO Predicted change in Energy=-2.103666D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001858 0.019745 -0.000772 2 6 0 -0.000308 0.012209 1.505747 3 6 0 1.228759 0.005287 2.212894 4 6 0 1.254414 -0.001800 3.609275 5 6 0 0.063427 -0.002065 4.322456 6 6 0 -1.156611 0.004633 3.664412 7 6 0 -1.162733 0.011609 2.275046 8 35 0 -2.906985 0.020736 1.437724 9 1 0 -2.085122 0.004442 4.217594 10 1 0 0.087988 -0.007586 5.405203 11 1 0 2.203092 -0.006870 4.119024 12 7 0 2.409338 0.005819 1.442175 13 6 0 3.721098 0.002230 1.841174 14 6 0 4.726753 0.003876 0.709860 15 1 0 5.365181 0.882581 0.814147 16 1 0 5.360232 -0.879220 0.807316 17 1 0 4.275069 0.008922 -0.281451 18 8 0 4.082066 -0.001937 3.012248 19 1 0 2.274602 0.009342 0.444114 20 1 0 -1.012574 0.024305 -0.396625 21 1 0 0.506765 0.904710 -0.395530 22 1 0 0.502063 -0.863925 -0.404408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506538 0.000000 3 C 2.532774 1.417996 0.000000 4 C 3.822450 2.449358 1.396635 0.000000 5 C 4.323775 2.817466 2.410043 1.388192 0.000000 6 C 3.842818 2.448862 2.792292 2.411664 1.386203 7 C 2.554808 1.393935 2.392309 2.760969 2.386534 8 Br 3.241764 2.907485 4.207791 4.693973 4.140717 9 H 4.704767 3.420618 3.873066 3.394495 2.151117 10 H 5.406791 3.900506 3.390039 2.141482 1.083040 11 H 4.672818 3.418268 2.140749 1.076968 2.149319 12 N 2.810009 2.410493 1.409884 2.455653 3.714752 13 C 4.153730 3.736506 2.519908 3.034918 4.419880 14 C 4.781737 4.793601 3.807239 4.523690 5.898940 15 H 5.496698 5.479446 4.453776 5.049086 6.418678 16 H 5.496649 5.478854 4.452759 5.047631 6.417301 17 H 4.286141 4.633891 3.937229 4.925670 6.239713 18 O 5.075155 4.351497 2.963170 2.889993 4.226832 19 H 2.319548 2.510436 2.054844 3.325530 4.464410 20 H 1.085480 2.154959 3.439989 4.602950 4.840269 21 H 1.094392 2.160680 2.852037 4.173632 4.824747 22 H 1.094409 2.160713 2.851997 4.173601 4.824774 6 7 8 9 10 6 C 0.000000 7 C 1.389396 0.000000 8 Br 2.832349 1.934839 0.000000 9 H 1.080807 2.150429 2.898862 0.000000 10 H 2.139984 3.370839 4.971071 2.476483 0.000000 11 H 3.390341 3.837887 5.770876 4.289362 2.475465 12 N 4.201705 3.667888 5.316345 5.282341 4.592869 13 C 5.207326 4.903075 6.640376 6.273721 5.089391 14 C 6.583566 6.093925 7.668378 7.661974 6.600343 15 H 7.171371 6.745849 8.340284 8.237815 7.051168 16 H 7.170316 6.745138 8.339916 8.236756 7.049601 17 H 6.713643 6.008776 7.384958 7.790601 7.061867 18 O 5.279119 5.296374 7.164249 6.283878 4.656064 19 H 4.705694 3.894559 5.276005 5.765967 5.421621 20 H 4.063638 2.675918 2.636976 4.737275 5.905376 21 H 4.478849 3.273657 3.974408 5.367428 5.886949 22 H 4.478938 3.273772 3.974630 5.367541 5.886966 11 12 13 14 15 11 H 0.000000 12 N 2.684813 0.000000 13 C 2.737340 1.371105 0.000000 14 C 4.241624 2.430371 1.513676 0.000000 15 H 4.659629 3.146449 2.129040 1.091141 0.000000 16 H 4.657890 3.145491 2.128984 1.091170 1.761822 17 H 4.863900 2.540049 2.193733 1.089377 1.775376 18 O 2.180716 2.294169 1.225451 2.390950 2.694513 19 H 3.675641 1.007120 2.011014 2.466515 3.232824 20 H 5.543696 3.884714 5.236018 5.845049 6.548157 21 H 4.908127 2.793734 4.018614 4.454402 5.006797 22 H 4.908104 2.793568 4.019335 4.454512 5.308962 16 17 18 19 20 16 H 0.000000 17 H 1.775327 0.000000 18 O 2.695377 3.299367 0.000000 19 H 3.231496 2.127984 3.140440 0.000000 20 H 6.548166 5.288919 6.129964 3.393021 0.000000 21 H 5.308991 3.874993 5.021727 2.152193 1.755990 22 H 5.007026 3.874604 5.023245 2.150460 1.755886 21 22 21 H 0.000000 22 H 1.768664 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205876 -1.922959 0.000155 2 6 0 -0.163388 -0.417020 0.000405 3 6 0 1.084448 0.256492 0.000805 4 6 0 1.148039 1.651679 0.001076 5 6 0 -0.023133 2.396953 0.000902 6 6 0 -1.260608 1.772280 0.000466 7 6 0 -1.304483 0.383576 0.000222 8 35 0 -3.070851 -0.406073 -0.000453 9 1 0 -2.173748 2.350484 0.000327 10 1 0 0.030842 3.478647 0.001126 11 1 0 2.110222 2.135479 0.001286 12 7 0 2.243651 -0.546017 0.001017 13 6 0 3.565770 -0.182798 -0.000636 14 6 0 4.540318 -1.341015 0.000648 15 1 0 5.179007 -1.258303 -0.880161 16 1 0 5.178553 -1.256604 0.881660 17 1 0 4.061864 -2.319700 0.001534 18 8 0 3.958422 0.978042 -0.003041 19 1 0 2.081848 -1.540053 0.002659 20 1 0 -1.226979 -2.291219 0.000061 21 1 0 0.289485 -2.335604 -0.884173 22 1 0 0.289241 -2.335926 0.884491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7151434 0.3124527 0.2651749 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 930.6155629610 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.99D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 8.04D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385176/Gau-300103.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000021 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10738992. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1291 557. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 7.04D-15 for 980 947. Error on total polarization charges = 0.01899 SCF Done: E(RB3LYP) = -3053.27604027 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000000761 -0.000007024 -0.000000534 2 6 0.000000310 0.000000024 0.000001093 3 6 -0.000000086 0.000006153 -0.000002624 4 6 0.000001364 0.000004637 -0.000004024 5 6 0.000001662 -0.000001048 0.000000880 6 6 -0.000000395 -0.000000159 0.000000157 7 6 0.000000378 -0.000003282 0.000000825 8 35 -0.000000745 -0.000001246 0.000001006 9 1 0.000000419 0.000000748 0.000000520 10 1 0.000000836 0.000000688 0.000000190 11 1 0.000001009 -0.000002027 0.000001790 12 7 -0.000020465 -0.000011689 -0.000009473 13 6 0.000031328 0.000022366 0.000032375 14 6 0.000036234 -0.000016379 0.000014675 15 1 -0.000011055 0.000008748 -0.000006382 16 1 -0.000010580 -0.000001765 -0.000010818 17 1 -0.000009661 0.000000383 -0.000003407 18 8 -0.000017570 -0.000008911 -0.000018775 19 1 -0.000002914 0.000002931 0.000002034 20 1 0.000000316 0.000005417 0.000000318 21 1 0.000000133 0.000000712 -0.000001107 22 1 0.000000241 0.000000722 0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036234 RMS 0.000009931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022765 RMS 0.000005144 Search for a local minimum. Step number 20 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.75D-08 DEPred=-2.10D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 6.32D-03 DXMaxT set to 4.60D-01 ITU= 0 0 0 0 0 0 1 0 1 -1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00027 0.00063 0.00273 0.01254 0.01477 Eigenvalues --- 0.01631 0.01961 0.02027 0.02190 0.02194 Eigenvalues --- 0.02239 0.02247 0.02252 0.02263 0.04150 Eigenvalues --- 0.06777 0.07114 0.07139 0.08425 0.15914 Eigenvalues --- 0.15978 0.15997 0.16000 0.16001 0.16002 Eigenvalues --- 0.16016 0.16146 0.16225 0.16685 0.17862 Eigenvalues --- 0.22081 0.23056 0.23619 0.24908 0.24998 Eigenvalues --- 0.25616 0.26322 0.28676 0.30760 0.31429 Eigenvalues --- 0.31753 0.32083 0.33044 0.34106 0.34433 Eigenvalues --- 0.35390 0.35630 0.35893 0.36200 0.40635 Eigenvalues --- 0.42833 0.43216 0.45879 0.46443 0.46805 Eigenvalues --- 0.47471 0.47700 0.53042 0.64099 0.94343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.24424193D-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. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.43535 -0.43535 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00077766 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84694 0.00000 0.00000 -0.00000 -0.00000 2.84694 R2 2.05126 -0.00000 -0.00000 0.00000 0.00000 2.05126 R3 2.06810 0.00000 0.00001 0.00000 0.00001 2.06811 R4 2.06813 -0.00000 -0.00001 -0.00000 -0.00001 2.06812 R5 2.67962 -0.00000 -0.00000 0.00000 0.00000 2.67962 R6 2.63415 0.00000 0.00000 -0.00001 -0.00000 2.63415 R7 2.63926 -0.00000 -0.00000 0.00000 0.00000 2.63926 R8 2.66429 -0.00001 0.00000 0.00000 0.00000 2.66430 R9 2.62330 -0.00000 -0.00000 -0.00000 -0.00000 2.62330 R10 2.03517 0.00000 0.00000 -0.00000 0.00000 2.03517 R11 2.61954 0.00000 -0.00000 0.00000 0.00000 2.61955 R12 2.04665 0.00000 -0.00000 0.00000 0.00000 2.04665 R13 2.62558 0.00000 0.00000 -0.00000 -0.00000 2.62558 R14 2.04243 -0.00000 0.00000 -0.00000 0.00000 2.04243 R15 3.65632 0.00000 0.00000 -0.00000 -0.00000 3.65631 R16 2.59101 0.00002 -0.00001 0.00003 0.00002 2.59103 R17 1.90318 -0.00000 0.00000 -0.00000 0.00000 1.90318 R18 2.86043 0.00001 -0.00000 0.00001 0.00001 2.86044 R19 2.31577 -0.00002 0.00001 -0.00001 -0.00001 2.31576 R20 2.06196 0.00000 -0.00000 0.00000 0.00000 2.06196 R21 2.06201 -0.00001 0.00000 -0.00002 -0.00002 2.06199 R22 2.05862 0.00001 0.00000 0.00001 0.00001 2.05864 A1 1.94513 0.00000 0.00000 -0.00000 -0.00000 1.94513 A2 1.94365 0.00000 0.00001 -0.00000 0.00001 1.94366 A3 1.94368 -0.00000 -0.00001 -0.00000 -0.00001 1.94366 A4 1.87319 -0.00000 -0.00002 -0.00003 -0.00004 1.87314 A5 1.87300 0.00000 0.00002 0.00003 0.00004 1.87305 A6 1.88167 -0.00000 -0.00000 0.00000 0.00000 1.88167 A7 2.09394 -0.00000 -0.00000 0.00001 0.00001 2.09394 A8 2.15439 0.00000 0.00001 -0.00001 -0.00001 2.15439 A9 2.03486 -0.00000 -0.00000 0.00000 0.00000 2.03486 A10 2.11128 0.00000 0.00000 -0.00000 -0.00000 2.11128 A11 2.04112 0.00000 -0.00000 0.00001 0.00000 2.04113 A12 2.13078 -0.00001 -0.00000 -0.00000 -0.00000 2.13078 A13 2.09197 0.00000 -0.00000 0.00000 0.00000 2.09197 A14 2.08224 0.00000 -0.00000 0.00001 0.00000 2.08224 A15 2.10898 -0.00000 0.00000 -0.00001 -0.00000 2.10897 A16 2.10740 -0.00000 -0.00000 0.00000 -0.00000 2.10740 A17 2.08766 -0.00000 0.00000 -0.00000 -0.00000 2.08766 A18 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A19 2.06986 0.00000 0.00000 -0.00000 -0.00000 2.06986 A20 2.10964 -0.00000 -0.00000 0.00000 0.00000 2.10964 A21 2.10369 0.00000 -0.00000 0.00000 -0.00000 2.10369 A22 2.15101 -0.00000 -0.00000 0.00000 0.00000 2.15101 A23 2.10940 0.00000 0.00000 -0.00001 -0.00000 2.10939 A24 2.02278 -0.00000 -0.00000 0.00001 0.00000 2.02278 A25 2.26795 -0.00001 -0.00000 -0.00000 -0.00000 2.26794 A26 2.01497 0.00000 -0.00000 -0.00001 -0.00001 2.01496 A27 2.00027 0.00001 0.00000 0.00001 0.00001 2.00028 A28 2.00218 -0.00001 -0.00001 -0.00004 -0.00004 2.00213 A29 2.16508 -0.00001 -0.00000 -0.00001 -0.00001 2.16506 A30 2.11593 0.00002 0.00001 0.00005 0.00005 2.11599 A31 1.89460 -0.00000 0.00000 0.00000 0.00001 1.89460 A32 1.89449 0.00001 0.00000 0.00005 0.00005 1.89454 A33 1.98739 -0.00002 -0.00001 -0.00008 -0.00009 1.98730 A34 1.87919 0.00001 0.00001 0.00010 0.00011 1.87930 A35 1.90270 0.00000 0.00000 -0.00005 -0.00005 1.90264 A36 1.90258 -0.00000 -0.00000 0.00000 -0.00000 1.90258 D1 3.14139 0.00000 -0.00046 0.00024 -0.00022 3.14117 D2 -0.00024 0.00000 -0.00047 0.00027 -0.00020 -0.00044 D3 -1.05059 0.00000 -0.00047 0.00020 -0.00027 -1.05086 D4 2.09096 0.00000 -0.00048 0.00023 -0.00025 2.09071 D5 1.05040 -0.00000 -0.00047 0.00021 -0.00027 1.05014 D6 -2.09123 0.00000 -0.00048 0.00023 -0.00025 -2.09148 D7 -3.14156 -0.00000 0.00003 -0.00002 0.00001 -3.14155 D8 -0.00005 -0.00000 0.00015 -0.00004 0.00011 0.00006 D9 0.00006 -0.00000 0.00004 -0.00004 -0.00001 0.00006 D10 3.14157 -0.00000 0.00015 -0.00006 0.00009 -3.14152 D11 3.14158 0.00000 -0.00005 0.00002 -0.00003 3.14156 D12 -0.00004 0.00000 -0.00005 0.00004 -0.00001 -0.00005 D13 -0.00005 0.00000 -0.00005 0.00004 -0.00001 -0.00005 D14 3.14151 0.00000 -0.00005 0.00006 0.00001 3.14152 D15 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D16 -3.14149 -0.00000 -0.00004 -0.00004 -0.00007 -3.14157 D17 -3.14155 0.00000 -0.00012 0.00003 -0.00008 3.14155 D18 0.00019 0.00000 -0.00016 -0.00002 -0.00018 0.00001 D19 3.13966 0.00000 0.00125 0.00039 0.00164 3.14129 D20 -0.00197 0.00000 0.00097 0.00036 0.00133 -0.00065 D21 -0.00202 0.00000 0.00137 0.00037 0.00174 -0.00028 D22 3.13953 0.00000 0.00109 0.00034 0.00143 3.14096 D23 0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00002 D24 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D25 3.14145 0.00000 0.00001 0.00007 0.00008 3.14153 D26 -0.00016 0.00000 0.00004 0.00006 0.00010 -0.00006 D27 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00002 D28 -3.14159 -0.00000 0.00003 -0.00002 0.00001 -3.14158 D29 -3.14156 0.00000 -0.00001 -0.00000 -0.00001 -3.14158 D30 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00001 D31 0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00002 D32 -3.14155 -0.00000 0.00002 -0.00003 -0.00001 -3.14156 D33 -3.14157 -0.00000 0.00002 -0.00001 0.00000 -3.14157 D34 0.00005 -0.00000 0.00002 -0.00003 -0.00001 0.00004 D35 3.14131 -0.00000 -0.00010 0.00010 0.00000 3.14131 D36 -0.00035 0.00000 -0.00009 0.00011 0.00001 -0.00034 D37 -0.00025 -0.00000 0.00018 0.00013 0.00031 0.00006 D38 3.14128 0.00000 0.00019 0.00014 0.00032 -3.14158 D39 2.12395 -0.00001 0.00028 -0.00072 -0.00044 2.12351 D40 -2.12133 0.00001 0.00029 -0.00057 -0.00029 -2.12162 D41 0.00120 0.00000 0.00028 -0.00059 -0.00032 0.00089 D42 -1.01757 -0.00001 0.00027 -0.00073 -0.00045 -1.01803 D43 1.02033 0.00000 0.00029 -0.00058 -0.00030 1.02003 D44 -3.14033 -0.00000 0.00028 -0.00060 -0.00033 -3.14065 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004830 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-1.122126D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001839 0.019446 -0.000774 2 6 0 -0.000290 0.012170 1.505746 3 6 0 1.228774 0.005613 2.212903 4 6 0 1.254418 -0.001241 3.609285 5 6 0 0.063426 -0.001658 4.322457 6 6 0 -1.156608 0.004684 3.664402 7 6 0 -1.162720 0.011450 2.275036 8 35 0 -2.906962 0.020069 1.437691 9 1 0 -2.085125 0.004385 4.217576 10 1 0 0.087980 -0.006998 5.405206 11 1 0 2.203091 -0.006104 4.119046 12 7 0 2.409362 0.006384 1.442197 13 6 0 3.721124 0.001436 1.841212 14 6 0 4.726749 0.003902 0.709870 15 1 0 5.365457 0.882302 0.815014 16 1 0 5.359875 -0.879550 0.806285 17 1 0 4.274943 0.010208 -0.281386 18 8 0 4.082057 -0.004493 3.012284 19 1 0 2.274631 0.011002 0.444140 20 1 0 -1.012556 0.023514 -0.396630 21 1 0 0.506373 0.904581 -0.395699 22 1 0 0.502495 -0.864059 -0.404241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506538 0.000000 3 C 2.532777 1.417996 0.000000 4 C 3.822451 2.449357 1.396635 0.000000 5 C 4.323775 2.817466 2.410043 1.388192 0.000000 6 C 3.842814 2.448862 2.792293 2.411664 1.386204 7 C 2.554803 1.393934 2.392308 2.760968 2.386533 8 Br 3.241746 2.907479 4.207787 4.693970 4.140718 9 H 4.704762 3.420617 3.873066 3.394495 2.151117 10 H 5.406790 3.900506 3.390040 2.141482 1.083040 11 H 4.672824 3.418269 2.140751 1.076968 2.149317 12 N 2.810023 2.410498 1.409886 2.455651 3.714752 13 C 4.153756 3.736519 2.519917 3.034917 4.419880 14 C 4.781715 4.793578 3.807222 4.523684 5.898932 15 H 5.497081 5.479552 4.453631 5.048687 6.418339 16 H 5.496136 5.478666 4.452873 5.048070 6.417673 17 H 4.285988 4.633731 3.937085 4.925547 6.239582 18 O 5.075165 4.351494 2.963164 2.889976 4.226814 19 H 2.319555 2.510433 2.054840 3.325526 4.464407 20 H 1.085480 2.154958 3.439991 4.602949 4.840264 21 H 1.094399 2.160693 2.852158 4.173725 4.824776 22 H 1.094403 2.160698 2.851885 4.173515 4.824747 6 7 8 9 10 6 C 0.000000 7 C 1.389396 0.000000 8 Br 2.832351 1.934838 0.000000 9 H 1.080807 2.150429 2.898866 0.000000 10 H 2.139984 3.370839 4.971074 2.476484 0.000000 11 H 3.390339 3.837886 5.770874 4.289361 2.475461 12 N 4.201707 3.667890 5.316344 5.282343 4.592868 13 C 5.207332 4.903084 6.640383 6.273726 5.089387 14 C 6.583552 6.093903 7.668346 7.661960 6.600339 15 H 7.171232 6.745899 8.340509 8.237678 7.050708 16 H 7.170443 6.745024 8.339578 8.236884 7.050127 17 H 6.713495 6.008616 7.384787 7.790453 7.061747 18 O 5.279106 5.296365 7.164240 6.283863 4.656043 19 H 4.705691 3.894555 5.275995 5.765963 5.421618 20 H 4.063630 2.675910 2.636953 4.737264 5.905371 21 H 4.478810 3.273588 3.974234 5.367357 5.886979 22 H 4.478972 3.273832 3.974769 5.367603 5.886938 11 12 13 14 15 11 H 0.000000 12 N 2.684813 0.000000 13 C 2.737335 1.371115 0.000000 14 C 4.241630 2.430348 1.513679 0.000000 15 H 4.659018 3.146282 2.129047 1.091142 0.000000 16 H 4.658602 3.145598 2.129017 1.091160 1.761882 17 H 4.863808 2.539910 2.193676 1.089384 1.775349 18 O 2.180696 2.294167 1.225446 2.390985 2.694720 19 H 3.675641 1.007120 2.011030 2.466485 3.232634 20 H 5.543699 3.884727 5.236043 5.845028 6.548638 21 H 4.908270 2.793920 4.019212 4.454782 5.007697 22 H 4.907976 2.793411 4.018795 4.454091 5.308932 16 17 18 19 20 16 H 0.000000 17 H 1.775323 0.000000 18 O 2.695362 3.299346 0.000000 19 H 3.231557 2.127824 3.140445 0.000000 20 H 6.547549 5.288771 6.129973 3.393029 0.000000 21 H 5.308895 3.874931 5.022577 2.151871 1.755968 22 H 5.005971 3.874377 5.022426 2.150802 1.755911 21 22 21 H 0.000000 22 H 1.768665 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205885 -1.922955 0.000061 2 6 0 -0.163386 -0.417017 0.000106 3 6 0 1.084451 0.256493 0.000163 4 6 0 1.148044 1.651679 0.000254 5 6 0 -0.023126 2.396955 0.000261 6 6 0 -1.260602 1.772284 0.000160 7 6 0 -1.304479 0.383581 0.000075 8 35 0 -3.070844 -0.406073 -0.000118 9 1 0 -2.173742 2.350489 0.000153 10 1 0 0.030850 3.478650 0.000345 11 1 0 2.110227 2.135482 0.000273 12 7 0 2.243658 -0.546014 0.000104 13 6 0 3.565785 -0.182784 -0.000177 14 6 0 4.540290 -1.341042 0.000241 15 1 0 5.179283 -1.257451 -0.880265 16 1 0 5.178147 -1.257699 0.881617 17 1 0 4.061703 -2.319669 -0.000168 18 8 0 3.958417 0.978059 -0.000779 19 1 0 2.081847 -1.540050 0.000615 20 1 0 -1.226991 -2.291207 0.000447 21 1 0 0.289055 -2.335728 -0.884452 22 1 0 0.289647 -2.335802 0.884213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7151328 0.3124544 0.2651758 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 930.6163164807 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.99D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 8.04D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385176/Gau-300103.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10727643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 903 238. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 6.35D-15 for 959 947. Error on total polarization charges = 0.01899 SCF Done: E(RB3LYP) = -3053.27604029 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000000237 -0.000004342 -0.000000882 2 6 0.000000614 0.000000102 0.000000834 3 6 0.000002064 0.000004470 -0.000002724 4 6 0.000000931 0.000001930 -0.000003183 5 6 0.000001216 -0.000000761 0.000000728 6 6 -0.000000610 -0.000000153 0.000000420 7 6 0.000000242 -0.000001988 0.000001150 8 35 -0.000001742 -0.000000586 0.000001497 9 1 0.000000446 0.000000501 0.000000576 10 1 0.000000776 0.000000474 0.000000214 11 1 0.000000852 -0.000000670 0.000001364 12 7 -0.000021772 -0.000011841 -0.000006303 13 6 0.000022080 0.000016397 0.000026306 14 6 0.000021054 -0.000009437 0.000007133 15 1 -0.000005322 0.000004635 -0.000003607 16 1 -0.000004911 -0.000000858 -0.000006457 17 1 -0.000004157 -0.000000340 -0.000002672 18 8 -0.000011611 -0.000005570 -0.000017907 19 1 -0.000001631 0.000003585 0.000003112 20 1 0.000000909 0.000003559 0.000000334 21 1 0.000000283 0.000000221 -0.000000719 22 1 0.000000052 0.000000672 0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026306 RMS 0.000007233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020182 RMS 0.000003682 Search for a local minimum. Step number 21 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.58D-08 DEPred=-1.12D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 3.31D-03 DXMaxT set to 4.60D-01 ITU= 0 0 0 0 0 0 0 1 0 1 -1 1 1 1 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00026 0.00069 0.00246 0.01213 0.01477 Eigenvalues --- 0.01640 0.01952 0.02009 0.02184 0.02194 Eigenvalues --- 0.02221 0.02247 0.02252 0.02266 0.04161 Eigenvalues --- 0.06681 0.06792 0.07124 0.07143 0.15896 Eigenvalues --- 0.15966 0.15989 0.16000 0.16001 0.16002 Eigenvalues --- 0.16012 0.16090 0.16256 0.16689 0.17141 Eigenvalues --- 0.22081 0.23079 0.23619 0.24908 0.24998 Eigenvalues --- 0.25580 0.26425 0.28676 0.30647 0.31497 Eigenvalues --- 0.31753 0.32101 0.33153 0.34109 0.34428 Eigenvalues --- 0.35392 0.35630 0.35893 0.36207 0.40556 Eigenvalues --- 0.42899 0.43215 0.45878 0.46404 0.46818 Eigenvalues --- 0.47493 0.47702 0.52038 0.64090 0.92919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.43112793D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.29347 -1.85818 0.56471 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028689 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84694 0.00000 -0.00000 0.00000 0.00000 2.84695 R2 2.05126 -0.00000 0.00000 -0.00001 -0.00000 2.05126 R3 2.06811 0.00000 0.00000 0.00000 0.00000 2.06812 R4 2.06812 -0.00000 -0.00000 -0.00000 -0.00000 2.06812 R5 2.67962 -0.00000 0.00000 -0.00001 -0.00001 2.67962 R6 2.63415 0.00000 -0.00001 0.00001 0.00001 2.63416 R7 2.63926 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R8 2.66430 -0.00001 0.00000 -0.00001 -0.00001 2.66428 R9 2.62330 -0.00000 -0.00000 -0.00000 -0.00000 2.62330 R10 2.03517 0.00000 -0.00000 0.00000 0.00000 2.03518 R11 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R12 2.04665 0.00000 0.00000 0.00000 0.00000 2.04665 R13 2.62558 0.00000 -0.00000 0.00000 0.00000 2.62558 R14 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R15 3.65631 0.00000 -0.00000 0.00001 0.00001 3.65632 R16 2.59103 0.00002 0.00004 0.00001 0.00005 2.59108 R17 1.90318 -0.00000 -0.00000 -0.00000 -0.00001 1.90318 R18 2.86044 0.00001 0.00001 0.00001 0.00003 2.86047 R19 2.31576 -0.00002 -0.00002 -0.00001 -0.00003 2.31573 R20 2.06196 0.00000 0.00001 0.00000 0.00001 2.06197 R21 2.06199 -0.00000 -0.00003 0.00000 -0.00002 2.06197 R22 2.05864 0.00000 0.00002 -0.00000 0.00001 2.05865 A1 1.94513 0.00000 -0.00000 0.00001 0.00001 1.94514 A2 1.94366 0.00000 -0.00000 -0.00000 -0.00000 1.94366 A3 1.94366 -0.00000 -0.00000 -0.00000 -0.00000 1.94366 A4 1.87314 -0.00000 -0.00004 0.00000 -0.00003 1.87311 A5 1.87305 0.00000 0.00004 0.00000 0.00004 1.87309 A6 1.88167 -0.00000 0.00000 -0.00001 -0.00001 1.88167 A7 2.09394 -0.00000 0.00001 -0.00003 -0.00002 2.09392 A8 2.15439 0.00001 -0.00001 0.00004 0.00002 2.15441 A9 2.03486 -0.00000 0.00000 -0.00000 -0.00000 2.03485 A10 2.11128 0.00000 -0.00001 0.00001 0.00000 2.11128 A11 2.04113 0.00000 0.00001 -0.00001 -0.00000 2.04113 A12 2.13078 -0.00000 -0.00000 0.00000 -0.00000 2.13078 A13 2.09197 0.00000 0.00000 -0.00000 0.00000 2.09197 A14 2.08224 0.00000 0.00001 0.00000 0.00001 2.08225 A15 2.10897 -0.00000 -0.00001 -0.00000 -0.00001 2.10896 A16 2.10740 -0.00000 0.00000 -0.00000 -0.00000 2.10740 A17 2.08766 -0.00000 -0.00000 -0.00000 -0.00000 2.08766 A18 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 A19 2.06986 0.00000 -0.00000 0.00000 0.00000 2.06986 A20 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A21 2.10369 0.00000 0.00000 -0.00000 0.00000 2.10369 A22 2.15101 -0.00000 0.00000 -0.00001 -0.00000 2.15101 A23 2.10939 0.00000 -0.00001 0.00002 0.00001 2.10940 A24 2.02278 -0.00000 0.00001 -0.00002 -0.00001 2.02277 A25 2.26794 -0.00001 -0.00000 -0.00002 -0.00002 2.26792 A26 2.01496 0.00000 -0.00001 0.00001 -0.00000 2.01496 A27 2.00028 0.00000 0.00001 0.00001 0.00002 2.00030 A28 2.00213 0.00000 -0.00005 0.00003 -0.00002 2.00212 A29 2.16506 -0.00001 -0.00001 -0.00002 -0.00003 2.16503 A30 2.11599 0.00001 0.00006 -0.00001 0.00005 2.11603 A31 1.89460 -0.00000 0.00000 -0.00000 0.00000 1.89460 A32 1.89454 0.00001 0.00006 -0.00000 0.00006 1.89460 A33 1.98730 -0.00001 -0.00011 0.00002 -0.00008 1.98722 A34 1.87930 0.00001 0.00013 -0.00002 0.00011 1.87940 A35 1.90264 -0.00000 -0.00007 0.00000 -0.00007 1.90258 A36 1.90258 -0.00000 0.00000 -0.00001 -0.00000 1.90258 D1 3.14117 0.00000 0.00031 -0.00002 0.00029 3.14146 D2 -0.00044 0.00000 0.00035 -0.00005 0.00029 -0.00015 D3 -1.05086 0.00000 0.00027 -0.00002 0.00025 -1.05061 D4 2.09071 0.00000 0.00030 -0.00005 0.00025 2.09097 D5 1.05014 -0.00000 0.00027 -0.00003 0.00024 1.05037 D6 -2.09148 0.00000 0.00030 -0.00006 0.00024 -2.09124 D7 -3.14155 -0.00000 -0.00003 -0.00001 -0.00004 -3.14159 D8 0.00006 -0.00000 -0.00005 0.00003 -0.00001 0.00004 D9 0.00006 -0.00000 -0.00006 0.00002 -0.00004 0.00002 D10 -3.14152 -0.00000 -0.00008 0.00006 -0.00001 -3.14154 D11 3.14156 0.00000 0.00003 0.00001 0.00003 3.14159 D12 -0.00005 0.00000 0.00005 -0.00001 0.00004 -0.00001 D13 -0.00005 0.00000 0.00006 -0.00002 0.00004 -0.00002 D14 3.14152 0.00000 0.00008 -0.00003 0.00004 3.14157 D15 -0.00002 0.00000 0.00002 -0.00000 0.00002 -0.00000 D16 -3.14157 -0.00000 -0.00005 0.00002 -0.00002 -3.14159 D17 3.14155 0.00000 0.00004 -0.00005 -0.00001 3.14155 D18 0.00001 0.00000 -0.00002 -0.00002 -0.00005 -0.00004 D19 3.14129 0.00000 0.00050 -0.00011 0.00038 -3.14151 D20 -0.00065 0.00000 0.00046 0.00006 0.00052 -0.00013 D21 -0.00028 -0.00000 0.00047 -0.00007 0.00041 0.00012 D22 3.14096 0.00000 0.00044 0.00011 0.00054 3.14151 D23 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 D24 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D25 3.14153 0.00000 0.00009 -0.00004 0.00005 3.14158 D26 -0.00006 0.00000 0.00007 -0.00002 0.00006 -0.00001 D27 0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00001 D28 -3.14158 -0.00000 -0.00002 0.00002 -0.00000 -3.14158 D29 -3.14158 -0.00000 -0.00000 -0.00002 -0.00002 3.14159 D30 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 D31 0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00001 D32 -3.14156 -0.00000 -0.00004 0.00002 -0.00002 -3.14158 D33 -3.14157 -0.00000 -0.00002 -0.00000 -0.00002 -3.14159 D34 0.00004 -0.00000 -0.00004 0.00001 -0.00003 0.00001 D35 3.14131 -0.00000 0.00012 0.00005 0.00018 3.14149 D36 -0.00034 0.00000 0.00014 0.00007 0.00021 -0.00012 D37 0.00006 -0.00000 0.00016 -0.00012 0.00004 0.00011 D38 -3.14158 0.00000 0.00018 -0.00010 0.00007 -3.14151 D39 2.12351 -0.00000 -0.00093 -0.00001 -0.00094 2.12257 D40 -2.12162 0.00001 -0.00074 -0.00004 -0.00078 -2.12240 D41 0.00089 0.00000 -0.00077 -0.00003 -0.00080 0.00009 D42 -1.01803 -0.00001 -0.00094 -0.00003 -0.00097 -1.01900 D43 1.02003 0.00000 -0.00076 -0.00006 -0.00081 1.01922 D44 -3.14065 -0.00000 -0.00078 -0.00005 -0.00083 -3.14149 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001822 0.001800 NO RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-4.921025D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001808 0.019401 -0.000779 2 6 0 -0.000292 0.012156 1.505742 3 6 0 1.228770 0.005641 2.212898 4 6 0 1.254420 -0.001139 3.609279 5 6 0 0.063431 -0.001546 4.322455 6 6 0 -1.156606 0.004723 3.664404 7 6 0 -1.162724 0.011421 2.275037 8 35 0 -2.906982 0.019910 1.437716 9 1 0 -2.085120 0.004429 4.217582 10 1 0 0.087991 -0.006816 5.405204 11 1 0 2.203090 -0.005991 4.119047 12 7 0 2.409352 0.006408 1.442194 13 6 0 3.721130 0.001092 1.841238 14 6 0 4.726767 0.003938 0.709888 15 1 0 5.364982 0.882719 0.814886 16 1 0 5.360308 -0.879200 0.806303 17 1 0 4.274874 0.009965 -0.281339 18 8 0 4.082002 -0.005457 3.012309 19 1 0 2.274618 0.011465 0.444143 20 1 0 -1.012510 0.023730 -0.396664 21 1 0 0.506616 0.904415 -0.395710 22 1 0 0.502345 -0.864220 -0.404213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506540 0.000000 3 C 2.532760 1.417993 0.000000 4 C 3.822440 2.449356 1.396634 0.000000 5 C 4.323777 2.817467 2.410042 1.388191 0.000000 6 C 3.842830 2.448865 2.792292 2.411664 1.386204 7 C 2.554824 1.393938 2.392308 2.760968 2.386534 8 Br 3.241806 2.907497 4.207797 4.693974 4.140717 9 H 4.704784 3.420621 3.873065 3.394495 2.151117 10 H 5.406793 3.900507 3.390038 2.141480 1.083040 11 H 4.672813 3.418272 2.140757 1.076969 2.149311 12 N 2.809988 2.410488 1.409878 2.455642 3.714742 13 C 4.153748 3.736530 2.519922 3.034902 4.419865 14 C 4.781705 4.793593 3.807232 4.523681 5.898930 15 H 5.496641 5.479172 4.453308 5.048421 6.418054 16 H 5.496467 5.479029 4.453208 5.048364 6.417983 17 H 4.285885 4.633650 3.937002 4.925462 6.239496 18 O 5.075118 4.351457 2.963126 2.889916 4.226750 19 H 2.319511 2.510420 2.054829 3.325515 4.464395 20 H 1.085479 2.154964 3.439982 4.602953 4.840287 21 H 1.094402 2.160695 2.852041 4.173629 4.824756 22 H 1.094401 2.160696 2.851950 4.173565 4.824753 6 7 8 9 10 6 C 0.000000 7 C 1.389397 0.000000 8 Br 2.832346 1.934842 0.000000 9 H 1.080807 2.150430 2.898854 0.000000 10 H 2.139986 3.370841 4.971070 2.476486 0.000000 11 H 3.390336 3.837887 5.770879 4.289355 2.475449 12 N 4.201699 3.667884 5.316353 5.282335 4.592857 13 C 5.207327 4.903092 6.640411 6.273720 5.089363 14 C 6.583559 6.093919 7.668384 7.661966 6.600330 15 H 7.170896 6.745528 8.340129 8.237340 7.050456 16 H 7.170791 6.745393 8.339974 8.237235 7.050410 17 H 6.713412 6.008538 7.384735 7.790369 7.061660 18 O 5.279048 5.296320 7.164209 6.283803 4.655972 19 H 4.705680 3.894546 5.276006 5.765953 5.421605 20 H 4.063668 2.675949 2.637042 4.737313 5.905397 21 H 4.478871 3.273686 3.974475 5.367452 5.886952 22 H 4.478931 3.273772 3.974657 5.367543 5.886949 11 12 13 14 15 11 H 0.000000 12 N 2.684816 0.000000 13 C 2.737318 1.371140 0.000000 14 C 4.241628 2.430368 1.513693 0.000000 15 H 4.658846 3.145980 2.129064 1.091146 0.000000 16 H 4.658840 3.145919 2.129063 1.091148 1.761945 17 H 4.863737 2.539833 2.193637 1.089391 1.775315 18 O 2.180637 2.294158 1.225431 2.391016 2.695100 19 H 3.675641 1.007117 2.011064 2.466518 3.232164 20 H 5.543701 3.884693 5.236036 5.845010 6.548139 21 H 4.908146 2.793692 4.019083 4.454534 5.006969 22 H 4.908052 2.793544 4.018879 4.454285 5.308789 16 17 18 19 20 16 H 0.000000 17 H 1.775316 0.000000 18 O 2.695173 3.299327 0.000000 19 H 3.232016 2.127758 3.140446 0.000000 20 H 6.547918 5.288660 6.129927 3.392981 0.000000 21 H 5.308903 3.874647 5.022535 2.151405 1.755947 22 H 5.006534 3.874439 5.022355 2.151159 1.755932 21 22 21 H 0.000000 22 H 1.768660 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205841 -1.922972 0.000020 2 6 0 -0.163379 -0.417031 0.000017 3 6 0 1.084454 0.256480 0.000002 4 6 0 1.148048 1.651665 0.000002 5 6 0 -0.023122 2.396942 0.000014 6 6 0 -1.260598 1.772272 0.000016 7 6 0 -1.304476 0.383568 0.000013 8 35 0 -3.070855 -0.406066 -0.000007 9 1 0 -2.173737 2.350478 0.000015 10 1 0 0.030858 3.478637 0.000015 11 1 0 2.110226 2.135477 -0.000013 12 7 0 2.243656 -0.546021 -0.000066 13 6 0 3.565800 -0.182757 -0.000010 14 6 0 4.540319 -1.341023 0.000023 15 1 0 5.178797 -1.257574 -0.880875 16 1 0 5.178608 -1.257680 0.881070 17 1 0 4.061650 -2.319619 -0.000088 18 8 0 3.958370 0.978091 -0.000010 19 1 0 2.081844 -1.540054 0.000018 20 1 0 -1.226934 -2.291257 0.000168 21 1 0 0.289295 -2.335764 -0.884377 22 1 0 0.289529 -2.335770 0.884283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7151384 0.3124539 0.2651755 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 930.6155567940 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.99D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 8.04D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385176/Gau-300103.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10727643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1289 556. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-14 for 980 947. Error on total polarization charges = 0.01899 SCF Done: E(RB3LYP) = -3053.27604029 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001330 -0.000001039 0.000000565 2 6 -0.000002548 0.000000272 0.000000897 3 6 0.000002853 0.000003578 -0.000000687 4 6 0.000000122 -0.000000109 0.000001037 5 6 0.000000444 -0.000000296 0.000000123 6 6 0.000000049 0.000000259 0.000000229 7 6 0.000001396 -0.000000897 -0.000000437 8 35 0.000001168 -0.000000210 -0.000000338 9 1 0.000000352 -0.000000024 0.000000404 10 1 0.000000523 -0.000000054 0.000000128 11 1 -0.000000293 0.000000090 -0.000000084 12 7 -0.000005611 -0.000005966 -0.000001529 13 6 0.000004500 0.000002918 0.000006055 14 6 0.000000154 -0.000000363 -0.000000433 15 1 0.000000092 -0.000000090 -0.000000266 16 1 0.000000046 0.000000158 -0.000000654 17 1 -0.000000109 -0.000000321 -0.000000905 18 8 0.000000145 -0.000000743 -0.000005630 19 1 0.000000680 0.000001776 0.000000920 20 1 -0.000001124 0.000001015 0.000000248 21 1 -0.000000897 0.000000108 -0.000000083 22 1 -0.000000611 -0.000000061 0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006055 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005458 RMS 0.000001265 Search for a local minimum. Step number 22 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -6.80D-09 DEPred=-4.92D-09 R= 1.38D+00 Trust test= 1.38D+00 RLast= 2.42D-03 DXMaxT set to 4.60D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 1 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00025 0.00064 0.00241 0.01090 0.01465 Eigenvalues --- 0.01496 0.01920 0.02020 0.02182 0.02194 Eigenvalues --- 0.02221 0.02248 0.02253 0.02269 0.04119 Eigenvalues --- 0.06775 0.06954 0.07144 0.07375 0.15906 Eigenvalues --- 0.15940 0.15982 0.16000 0.16001 0.16003 Eigenvalues --- 0.16012 0.16160 0.16261 0.16691 0.17491 Eigenvalues --- 0.22082 0.23090 0.23621 0.24905 0.24998 Eigenvalues --- 0.25595 0.27385 0.29608 0.30678 0.31557 Eigenvalues --- 0.31784 0.32150 0.33181 0.34112 0.34428 Eigenvalues --- 0.35414 0.35630 0.35893 0.36214 0.40631 Eigenvalues --- 0.42948 0.43376 0.46055 0.46355 0.46826 Eigenvalues --- 0.47663 0.47841 0.49717 0.64205 0.90423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.54805081D-10. 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. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25044 -0.31007 0.05963 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84695 -0.00000 0.00000 -0.00000 -0.00000 2.84695 R2 2.05126 0.00000 -0.00000 0.00000 0.00000 2.05126 R3 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 R4 2.06812 -0.00000 -0.00000 -0.00000 -0.00000 2.06812 R5 2.67962 0.00000 -0.00000 0.00001 0.00001 2.67962 R6 2.63416 -0.00000 0.00000 -0.00001 -0.00001 2.63415 R7 2.63925 0.00000 -0.00000 0.00000 0.00000 2.63926 R8 2.66428 0.00000 -0.00000 0.00000 -0.00000 2.66428 R9 2.62330 0.00000 -0.00000 0.00000 0.00000 2.62330 R10 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03517 R11 2.61955 0.00000 0.00000 -0.00000 0.00000 2.61955 R12 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 R13 2.62558 -0.00000 0.00000 -0.00000 -0.00000 2.62558 R14 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R15 3.65632 -0.00000 0.00000 -0.00001 -0.00000 3.65632 R16 2.59108 0.00001 0.00001 0.00000 0.00002 2.59110 R17 1.90318 -0.00000 -0.00000 -0.00000 -0.00000 1.90317 R18 2.86047 0.00000 0.00001 -0.00000 0.00000 2.86047 R19 2.31573 -0.00001 -0.00001 -0.00000 -0.00001 2.31572 R20 2.06197 0.00000 0.00000 0.00000 0.00000 2.06197 R21 2.06197 -0.00000 -0.00000 0.00000 -0.00000 2.06197 R22 2.05865 0.00000 0.00000 0.00000 0.00000 2.05865 A1 1.94514 -0.00000 0.00000 -0.00001 -0.00000 1.94514 A2 1.94366 0.00000 -0.00000 0.00000 0.00000 1.94366 A3 1.94366 -0.00000 0.00000 0.00000 0.00000 1.94366 A4 1.87311 -0.00000 -0.00001 -0.00001 -0.00001 1.87310 A5 1.87309 0.00000 0.00001 0.00000 0.00001 1.87309 A6 1.88167 0.00000 -0.00000 0.00001 0.00000 1.88167 A7 2.09392 0.00000 -0.00001 0.00002 0.00001 2.09393 A8 2.15441 -0.00000 0.00001 -0.00002 -0.00002 2.15439 A9 2.03485 0.00000 -0.00000 0.00000 0.00000 2.03486 A10 2.11128 -0.00000 0.00000 -0.00001 -0.00001 2.11127 A11 2.04113 0.00000 -0.00000 0.00001 0.00001 2.04113 A12 2.13078 0.00000 -0.00000 0.00000 0.00000 2.13078 A13 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A14 2.08225 0.00000 0.00000 -0.00000 0.00000 2.08226 A15 2.10896 -0.00000 -0.00000 -0.00000 -0.00000 2.10896 A16 2.10740 0.00000 -0.00000 0.00000 0.00000 2.10740 A17 2.08766 -0.00000 -0.00000 -0.00000 -0.00000 2.08766 A18 2.08813 -0.00000 0.00000 -0.00000 -0.00000 2.08813 A19 2.06986 -0.00000 0.00000 -0.00000 -0.00000 2.06985 A20 2.10964 0.00000 -0.00000 0.00000 0.00000 2.10964 A21 2.10369 0.00000 0.00000 0.00000 0.00000 2.10369 A22 2.15101 0.00000 -0.00000 0.00000 0.00000 2.15102 A23 2.10940 -0.00000 0.00000 -0.00001 -0.00001 2.10939 A24 2.02277 0.00000 -0.00000 0.00001 0.00001 2.02278 A25 2.26792 0.00000 -0.00000 0.00001 0.00000 2.26793 A26 2.01496 0.00000 -0.00000 0.00000 0.00000 2.01496 A27 2.00030 -0.00000 0.00000 -0.00001 -0.00001 2.00029 A28 2.00212 0.00000 -0.00000 -0.00000 -0.00000 2.00211 A29 2.16503 0.00000 -0.00001 0.00001 0.00000 2.16504 A30 2.11603 -0.00000 0.00001 -0.00001 -0.00000 2.11603 A31 1.89460 -0.00000 0.00000 -0.00000 -0.00000 1.89460 A32 1.89460 0.00000 0.00001 -0.00001 0.00001 1.89461 A33 1.98722 0.00000 -0.00002 0.00001 -0.00000 1.98721 A34 1.87940 -0.00000 0.00002 -0.00001 0.00001 1.87941 A35 1.90258 0.00000 -0.00001 0.00001 -0.00001 1.90257 A36 1.90258 -0.00000 -0.00000 0.00000 0.00000 1.90258 D1 3.14146 0.00000 0.00009 -0.00001 0.00008 3.14154 D2 -0.00015 0.00000 0.00009 0.00001 0.00010 -0.00005 D3 -1.05061 -0.00000 0.00008 -0.00002 0.00006 -1.05055 D4 2.09097 -0.00000 0.00008 0.00000 0.00008 2.09105 D5 1.05037 0.00000 0.00008 -0.00001 0.00007 1.05044 D6 -2.09124 0.00000 0.00007 0.00001 0.00009 -2.09115 D7 -3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14158 D8 0.00004 -0.00000 -0.00001 -0.00003 -0.00004 0.00001 D9 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 D10 -3.14154 -0.00000 -0.00001 -0.00005 -0.00005 -3.14159 D11 3.14159 -0.00000 0.00001 -0.00001 -0.00000 3.14159 D12 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 D13 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00000 D14 3.14157 0.00000 0.00001 0.00001 0.00002 3.14159 D15 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D16 -3.14159 -0.00000 -0.00000 -0.00001 -0.00001 3.14158 D17 3.14155 0.00000 0.00000 0.00004 0.00005 3.14159 D18 -0.00004 0.00000 -0.00000 0.00003 0.00003 -0.00001 D19 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D20 -0.00013 0.00000 0.00005 0.00006 0.00011 -0.00002 D21 0.00012 -0.00000 -0.00000 -0.00004 -0.00004 0.00008 D22 3.14151 0.00000 0.00005 0.00001 0.00007 3.14157 D23 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 D24 3.14159 -0.00000 0.00000 -0.00001 -0.00000 3.14159 D25 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14159 D26 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D27 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 D28 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 -3.14159 D29 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D30 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D31 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 D32 -3.14158 -0.00000 -0.00000 -0.00001 -0.00002 3.14159 D33 -3.14159 0.00000 -0.00001 0.00000 -0.00000 3.14159 D34 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 D35 3.14149 0.00000 0.00004 0.00003 0.00007 3.14156 D36 -0.00012 0.00000 0.00005 0.00004 0.00009 -0.00003 D37 0.00011 -0.00000 -0.00001 -0.00003 -0.00003 0.00007 D38 -3.14151 -0.00000 -0.00000 -0.00002 -0.00002 -3.14153 D39 2.12257 0.00000 -0.00021 0.00002 -0.00019 2.12238 D40 -2.12240 0.00000 -0.00018 0.00000 -0.00018 -2.12257 D41 0.00009 0.00000 -0.00018 0.00001 -0.00017 -0.00009 D42 -1.01900 -0.00000 -0.00022 0.00001 -0.00021 -1.01921 D43 1.01922 -0.00000 -0.00019 -0.00001 -0.00019 1.01902 D44 -3.14149 -0.00000 -0.00019 -0.00000 -0.00019 3.14151 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000269 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-5.209778D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5065 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.418 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3939 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3966 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4099 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3882 -DE/DX = 0.0 ! ! R10 R(4,11) 1.077 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3862 -DE/DX = 0.0 ! ! R12 R(5,10) 1.083 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3894 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0808 -DE/DX = 0.0 ! ! R15 R(7,8) 1.9348 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3711 -DE/DX = 0.0 ! ! R17 R(12,19) 1.0071 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5137 -DE/DX = 0.0 ! ! R19 R(13,18) 1.2254 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0911 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0911 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0894 -DE/DX = 0.0 ! ! A1 A(2,1,20) 111.4483 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.3634 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.3635 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.3212 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.3199 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.8115 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.9728 -DE/DX = 0.0 ! ! A8 A(1,2,7) 123.4386 -DE/DX = 0.0 ! ! A9 A(3,2,7) 116.5886 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9675 -DE/DX = 0.0 ! ! A11 A(2,3,12) 116.9479 -DE/DX = 0.0 ! ! A12 A(4,3,12) 122.0846 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.861 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.3044 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.8346 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.7449 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.6139 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.6412 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.5941 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.8734 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.5325 -DE/DX = 0.0 ! ! A22 A(2,7,6) 123.2439 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.86 -DE/DX = 0.0 ! ! A24 A(6,7,8) 115.8961 -DE/DX = 0.0 ! ! A25 A(3,12,13) 129.9425 -DE/DX = 0.0 ! ! A26 A(3,12,19) 115.4487 -DE/DX = 0.0 ! ! A27 A(13,12,19) 114.6088 -DE/DX = 0.0 ! ! A28 A(12,13,14) 114.7128 -DE/DX = 0.0 ! ! A29 A(12,13,18) 124.0474 -DE/DX = 0.0 ! ! A30 A(14,13,18) 121.2398 -DE/DX = 0.0 ! ! A31 A(13,14,15) 108.5528 -DE/DX = 0.0 ! ! A32 A(13,14,16) 108.5527 -DE/DX = 0.0 ! ! A33 A(13,14,17) 113.859 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.6819 -DE/DX = 0.0 ! ! A35 A(15,14,17) 109.0095 -DE/DX = 0.0 ! ! A36 A(16,14,17) 109.0095 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 179.9923 -DE/DX = 0.0 ! ! D2 D(20,1,2,7) -0.0086 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -60.1956 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) 119.8035 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 60.1819 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -119.819 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.9999 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.0025 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0009 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) -179.9967 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.9998 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -0.0006 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.0011 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.9986 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0002 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 180.0002 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) 179.9973 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -0.0023 -DE/DX = 0.0 ! ! D19 D(2,3,12,13) -179.9953 -DE/DX = 0.0 ! ! D20 D(2,3,12,19) -0.0073 -DE/DX = 0.0 ! ! D21 D(4,3,12,13) 0.0071 -DE/DX = 0.0 ! ! D22 D(4,3,12,19) 179.995 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0004 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -180.0008 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) -0.0004 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.0003 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -179.9994 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) -180.0001 -DE/DX = 0.0 ! ! D30 D(10,5,6,9) 0.0002 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.0005 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 180.0008 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 180.0002 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.0005 -DE/DX = 0.0 ! ! D35 D(3,12,13,14) 179.9941 -DE/DX = 0.0 ! ! D36 D(3,12,13,18) -0.0072 -DE/DX = 0.0 ! ! D37 D(19,12,13,14) 0.0061 -DE/DX = 0.0 ! ! D38 D(19,12,13,18) -179.9952 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) 121.6143 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) -121.6044 -DE/DX = 0.0 ! ! D41 D(12,13,14,17) 0.0049 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) -58.3844 -DE/DX = 0.0 ! ! D43 D(18,13,14,16) 58.3968 -DE/DX = 0.0 ! ! D44 D(18,13,14,17) 180.0062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001808 0.019401 -0.000779 2 6 0 -0.000292 0.012156 1.505742 3 6 0 1.228770 0.005641 2.212898 4 6 0 1.254420 -0.001139 3.609279 5 6 0 0.063431 -0.001546 4.322455 6 6 0 -1.156606 0.004723 3.664404 7 6 0 -1.162724 0.011421 2.275037 8 35 0 -2.906982 0.019910 1.437716 9 1 0 -2.085120 0.004429 4.217582 10 1 0 0.087991 -0.006816 5.405204 11 1 0 2.203090 -0.005991 4.119047 12 7 0 2.409352 0.006408 1.442194 13 6 0 3.721130 0.001092 1.841238 14 6 0 4.726767 0.003938 0.709888 15 1 0 5.364982 0.882719 0.814886 16 1 0 5.360308 -0.879200 0.806303 17 1 0 4.274874 0.009965 -0.281339 18 8 0 4.082002 -0.005457 3.012309 19 1 0 2.274618 0.011465 0.444143 20 1 0 -1.012510 0.023730 -0.396664 21 1 0 0.506616 0.904415 -0.395710 22 1 0 0.502345 -0.864220 -0.404213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506540 0.000000 3 C 2.532760 1.417993 0.000000 4 C 3.822440 2.449356 1.396634 0.000000 5 C 4.323777 2.817467 2.410042 1.388191 0.000000 6 C 3.842830 2.448865 2.792292 2.411664 1.386204 7 C 2.554824 1.393938 2.392308 2.760968 2.386534 8 Br 3.241806 2.907497 4.207797 4.693974 4.140717 9 H 4.704784 3.420621 3.873065 3.394495 2.151117 10 H 5.406793 3.900507 3.390038 2.141480 1.083040 11 H 4.672813 3.418272 2.140757 1.076969 2.149311 12 N 2.809988 2.410488 1.409878 2.455642 3.714742 13 C 4.153748 3.736530 2.519922 3.034902 4.419865 14 C 4.781705 4.793593 3.807232 4.523681 5.898930 15 H 5.496641 5.479172 4.453308 5.048421 6.418054 16 H 5.496467 5.479029 4.453208 5.048364 6.417983 17 H 4.285885 4.633650 3.937002 4.925462 6.239496 18 O 5.075118 4.351457 2.963126 2.889916 4.226750 19 H 2.319511 2.510420 2.054829 3.325515 4.464395 20 H 1.085479 2.154964 3.439982 4.602953 4.840287 21 H 1.094402 2.160695 2.852041 4.173629 4.824756 22 H 1.094401 2.160696 2.851950 4.173565 4.824753 6 7 8 9 10 6 C 0.000000 7 C 1.389397 0.000000 8 Br 2.832346 1.934842 0.000000 9 H 1.080807 2.150430 2.898854 0.000000 10 H 2.139986 3.370841 4.971070 2.476486 0.000000 11 H 3.390336 3.837887 5.770879 4.289355 2.475449 12 N 4.201699 3.667884 5.316353 5.282335 4.592857 13 C 5.207327 4.903092 6.640411 6.273720 5.089363 14 C 6.583559 6.093919 7.668384 7.661966 6.600330 15 H 7.170896 6.745528 8.340129 8.237340 7.050456 16 H 7.170791 6.745393 8.339974 8.237235 7.050410 17 H 6.713412 6.008538 7.384735 7.790369 7.061660 18 O 5.279048 5.296320 7.164209 6.283803 4.655972 19 H 4.705680 3.894546 5.276006 5.765953 5.421605 20 H 4.063668 2.675949 2.637042 4.737313 5.905397 21 H 4.478871 3.273686 3.974475 5.367452 5.886952 22 H 4.478931 3.273772 3.974657 5.367543 5.886949 11 12 13 14 15 11 H 0.000000 12 N 2.684816 0.000000 13 C 2.737318 1.371140 0.000000 14 C 4.241628 2.430368 1.513693 0.000000 15 H 4.658846 3.145980 2.129064 1.091146 0.000000 16 H 4.658840 3.145919 2.129063 1.091148 1.761945 17 H 4.863737 2.539833 2.193637 1.089391 1.775315 18 O 2.180637 2.294158 1.225431 2.391016 2.695100 19 H 3.675641 1.007117 2.011064 2.466518 3.232164 20 H 5.543701 3.884693 5.236036 5.845010 6.548139 21 H 4.908146 2.793692 4.019083 4.454534 5.006969 22 H 4.908052 2.793544 4.018879 4.454285 5.308789 16 17 18 19 20 16 H 0.000000 17 H 1.775316 0.000000 18 O 2.695173 3.299327 0.000000 19 H 3.232016 2.127758 3.140446 0.000000 20 H 6.547918 5.288660 6.129927 3.392981 0.000000 21 H 5.308903 3.874647 5.022535 2.151405 1.755947 22 H 5.006534 3.874439 5.022355 2.151159 1.755932 21 22 21 H 0.000000 22 H 1.768660 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205841 -1.922972 0.000020 2 6 0 -0.163379 -0.417031 0.000017 3 6 0 1.084454 0.256480 0.000002 4 6 0 1.148048 1.651665 0.000002 5 6 0 -0.023122 2.396942 0.000014 6 6 0 -1.260598 1.772272 0.000016 7 6 0 -1.304476 0.383568 0.000013 8 35 0 -3.070855 -0.406066 -0.000007 9 1 0 -2.173737 2.350478 0.000015 10 1 0 0.030858 3.478637 0.000015 11 1 0 2.110226 2.135477 -0.000013 12 7 0 2.243656 -0.546021 -0.000066 13 6 0 3.565800 -0.182757 -0.000010 14 6 0 4.540319 -1.341023 0.000023 15 1 0 5.178797 -1.257574 -0.880875 16 1 0 5.178608 -1.257680 0.881070 17 1 0 4.061650 -2.319619 -0.000088 18 8 0 3.958370 0.978091 -0.000010 19 1 0 2.081844 -1.540054 0.000018 20 1 0 -1.226934 -2.291257 0.000168 21 1 0 0.289295 -2.335764 -0.884377 22 1 0 0.289529 -2.335770 0.884283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7151384 0.3124539 0.2651755 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82484 -62.47910 -56.29888 -56.29509 -56.29494 Alpha occ. eigenvalues -- -19.10847 -14.36724 -10.29425 -10.23969 -10.23796 Alpha occ. eigenvalues -- -10.20768 -10.18627 -10.18565 -10.17972 -10.17910 Alpha occ. eigenvalues -- -10.17899 -8.69752 -6.52834 -6.51626 -6.51587 Alpha occ. eigenvalues -- -2.63875 -2.63525 -2.63502 -2.62536 -2.62533 Alpha occ. eigenvalues -- -1.05930 -0.96163 -0.88286 -0.81399 -0.79423 Alpha occ. eigenvalues -- -0.75866 -0.72970 -0.70366 -0.65004 -0.61276 Alpha occ. eigenvalues -- -0.57483 -0.54869 -0.50215 -0.49631 -0.47560 Alpha occ. eigenvalues -- -0.46921 -0.44236 -0.43909 -0.42922 -0.42429 Alpha occ. eigenvalues -- -0.41060 -0.40783 -0.39902 -0.37851 -0.37512 Alpha occ. eigenvalues -- -0.36282 -0.33975 -0.31064 -0.29880 -0.27642 Alpha occ. eigenvalues -- -0.25620 -0.23999 Alpha virt. eigenvalues -- -0.03988 -0.02736 -0.02321 -0.00424 0.00976 Alpha virt. eigenvalues -- 0.01892 0.01982 0.03309 0.03655 0.04028 Alpha virt. eigenvalues -- 0.04524 0.04987 0.05410 0.06211 0.06577 Alpha virt. eigenvalues -- 0.07115 0.07597 0.08151 0.08200 0.09458 Alpha virt. eigenvalues -- 0.09573 0.09885 0.10727 0.11864 0.12265 Alpha virt. eigenvalues -- 0.12487 0.13130 0.13574 0.13771 0.15241 Alpha virt. eigenvalues -- 0.15406 0.16295 0.16672 0.17132 0.17416 Alpha virt. eigenvalues -- 0.17494 0.17691 0.18232 0.19471 0.20050 Alpha virt. eigenvalues -- 0.20515 0.20954 0.21350 0.21510 0.21655 Alpha virt. eigenvalues -- 0.22533 0.23088 0.23955 0.24130 0.24507 Alpha virt. eigenvalues -- 0.25525 0.25638 0.26543 0.26755 0.26887 Alpha virt. eigenvalues -- 0.27637 0.28359 0.28578 0.28805 0.29433 Alpha virt. eigenvalues -- 0.31127 0.31236 0.32653 0.33336 0.33385 Alpha virt. eigenvalues -- 0.34425 0.35334 0.35800 0.36806 0.38346 Alpha virt. eigenvalues -- 0.39678 0.40527 0.42555 0.43369 0.44375 Alpha virt. eigenvalues -- 0.45622 0.46123 0.46350 0.47662 0.48638 Alpha virt. eigenvalues -- 0.49530 0.50690 0.50927 0.51690 0.52283 Alpha virt. eigenvalues -- 0.53146 0.53937 0.54062 0.54591 0.55599 Alpha virt. eigenvalues -- 0.57435 0.57445 0.59073 0.59920 0.59939 Alpha virt. eigenvalues -- 0.61607 0.61832 0.61863 0.62704 0.63043 Alpha virt. eigenvalues -- 0.63764 0.64970 0.65883 0.65897 0.67789 Alpha virt. eigenvalues -- 0.68444 0.69769 0.70382 0.70509 0.70853 Alpha virt. eigenvalues -- 0.72174 0.74104 0.74224 0.75293 0.76123 Alpha virt. eigenvalues -- 0.77804 0.78341 0.79103 0.79292 0.79541 Alpha virt. eigenvalues -- 0.82043 0.82393 0.82831 0.83489 0.85819 Alpha virt. eigenvalues -- 0.86402 0.88037 0.88426 0.90481 0.91077 Alpha virt. eigenvalues -- 0.92709 0.94471 0.94999 0.96090 0.97520 Alpha virt. eigenvalues -- 1.00793 1.02722 1.03395 1.06806 1.07715 Alpha virt. eigenvalues -- 1.08297 1.10005 1.10590 1.12522 1.13587 Alpha virt. eigenvalues -- 1.14697 1.16224 1.17624 1.18288 1.19022 Alpha virt. eigenvalues -- 1.19899 1.22232 1.22610 1.24967 1.26149 Alpha virt. eigenvalues -- 1.28146 1.28398 1.29754 1.30790 1.31305 Alpha virt. eigenvalues -- 1.31587 1.33142 1.34336 1.37773 1.38235 Alpha virt. eigenvalues -- 1.39485 1.42851 1.44347 1.44741 1.46013 Alpha virt. eigenvalues -- 1.47274 1.51388 1.52680 1.54033 1.56601 Alpha virt. eigenvalues -- 1.58889 1.60005 1.62357 1.62492 1.69481 Alpha virt. eigenvalues -- 1.70446 1.72442 1.72910 1.74704 1.74737 Alpha virt. eigenvalues -- 1.78565 1.78762 1.82039 1.82690 1.82930 Alpha virt. eigenvalues -- 1.85214 1.87364 1.90565 1.91608 1.93073 Alpha virt. eigenvalues -- 1.93201 1.96291 1.99002 2.01012 2.01092 Alpha virt. eigenvalues -- 2.02673 2.07512 2.10109 2.15087 2.17294 Alpha virt. eigenvalues -- 2.18730 2.19618 2.23301 2.25152 2.26252 Alpha virt. eigenvalues -- 2.30354 2.31370 2.32243 2.33183 2.33630 Alpha virt. eigenvalues -- 2.33776 2.34569 2.35656 2.40903 2.43148 Alpha virt. eigenvalues -- 2.48093 2.51722 2.56842 2.62786 2.63367 Alpha virt. eigenvalues -- 2.64516 2.65154 2.65819 2.68111 2.69715 Alpha virt. eigenvalues -- 2.73158 2.76914 2.78503 2.81507 2.81649 Alpha virt. eigenvalues -- 2.81925 2.82908 2.85022 2.88305 2.88603 Alpha virt. eigenvalues -- 2.91325 2.94746 2.99110 3.00661 3.06138 Alpha virt. eigenvalues -- 3.10145 3.10839 3.13425 3.14124 3.14531 Alpha virt. eigenvalues -- 3.18214 3.18978 3.22481 3.23330 3.24395 Alpha virt. eigenvalues -- 3.27415 3.27706 3.28691 3.29899 3.32923 Alpha virt. eigenvalues -- 3.34837 3.36867 3.38063 3.39415 3.42019 Alpha virt. eigenvalues -- 3.44504 3.46449 3.46785 3.47220 3.48577 Alpha virt. eigenvalues -- 3.49735 3.50653 3.52557 3.52933 3.57852 Alpha virt. eigenvalues -- 3.58457 3.58724 3.61362 3.62512 3.63160 Alpha virt. eigenvalues -- 3.65962 3.67075 3.69089 3.71406 3.72251 Alpha virt. eigenvalues -- 3.74584 3.78079 3.79558 3.81763 3.84040 Alpha virt. eigenvalues -- 3.89794 3.90553 3.93244 3.94134 3.95778 Alpha virt. eigenvalues -- 3.99318 4.05830 4.07145 4.19773 4.20442 Alpha virt. eigenvalues -- 4.20956 4.22234 4.28303 4.34072 4.36571 Alpha virt. eigenvalues -- 4.38082 4.53704 4.61919 4.74825 4.84011 Alpha virt. eigenvalues -- 4.97469 5.05119 5.07969 5.08108 5.12802 Alpha virt. eigenvalues -- 5.27677 5.33785 5.42717 5.56687 5.74328 Alpha virt. eigenvalues -- 6.10803 6.19307 6.24320 6.26663 6.41967 Alpha virt. eigenvalues -- 6.43821 6.81999 6.91346 6.97826 7.05374 Alpha virt. eigenvalues -- 7.24021 7.29225 7.56140 7.69525 7.89037 Alpha virt. eigenvalues -- 23.62487 23.91644 23.96826 24.01160 24.07531 Alpha virt. eigenvalues -- 24.09399 24.11400 24.17504 24.23402 35.70803 Alpha virt. eigenvalues -- 48.11717 50.04414 289.76977 289.90464 290.11234 Alpha virt. eigenvalues -- 1020.95750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.166208 -0.258928 -0.247390 -0.176563 0.180075 -0.149111 2 C -0.258928 7.814155 0.856373 -0.806671 0.344654 -1.442200 3 C -0.247390 0.856373 6.999042 0.063674 -1.045381 -0.144501 4 C -0.176563 -0.806671 0.063674 6.729359 -0.661324 0.063790 5 C 0.180075 0.344654 -1.045381 -0.661324 6.896620 0.362178 6 C -0.149111 -1.442200 -0.144501 0.063790 0.362178 6.711396 7 C -0.018098 -0.500029 -0.205744 0.296429 -0.239065 0.459243 8 Br 0.043072 0.089158 -0.000347 -0.020587 0.031716 0.074732 9 H -0.006050 -0.039623 0.008324 0.029504 -0.039905 0.488512 10 H 0.000964 0.018092 0.008333 -0.074430 0.435482 -0.052795 11 H -0.000527 0.002153 -0.083489 0.438610 -0.023462 0.013041 12 N 0.042315 -0.164152 -0.037258 0.021017 0.043554 0.013470 13 C 0.001395 -0.090470 -0.030977 -0.042727 -0.055896 0.031505 14 C -0.010438 -0.016352 -0.109000 0.029574 0.016540 0.002111 15 H -0.000583 0.000802 -0.008311 0.002568 0.000507 0.000064 16 H -0.000583 0.000803 -0.008309 0.002566 0.000508 0.000064 17 H 0.002656 -0.003138 0.022912 -0.003925 -0.000805 0.000008 18 O -0.004196 0.004180 -0.347881 0.123360 0.089146 0.006341 19 H -0.012805 0.004558 -0.059147 0.017476 -0.002058 0.003133 20 H 0.428571 -0.011268 0.008224 -0.006688 0.000086 -0.006319 21 H 0.386532 -0.031904 -0.005115 0.004216 -0.000215 -0.000867 22 H 0.386486 -0.032027 -0.005093 0.004247 -0.000224 -0.000845 7 8 9 10 11 12 1 C -0.018098 0.043072 -0.006050 0.000964 -0.000527 0.042315 2 C -0.500029 0.089158 -0.039623 0.018092 0.002153 -0.164152 3 C -0.205744 -0.000347 0.008324 0.008333 -0.083489 -0.037258 4 C 0.296429 -0.020587 0.029504 -0.074430 0.438610 0.021017 5 C -0.239065 0.031716 -0.039905 0.435482 -0.023462 0.043554 6 C 0.459243 0.074732 0.488512 -0.052795 0.013041 0.013470 7 C 6.099052 -0.113562 -0.094532 0.006238 0.010987 0.007487 8 Br -0.113562 35.015961 -0.010359 -0.000540 -0.000108 0.000280 9 H -0.094532 -0.010359 0.536793 -0.005418 -0.000293 0.000320 10 H 0.006238 -0.000540 -0.005418 0.555269 -0.004658 -0.000248 11 H 0.010987 -0.000108 -0.000293 -0.004658 0.512660 -0.007259 12 N 0.007487 0.000280 0.000320 -0.000248 -0.007259 6.662666 13 C 0.016602 -0.001224 0.000104 0.001634 -0.000914 0.429568 14 C 0.012939 -0.000042 0.000002 0.000198 -0.001078 -0.077064 15 H -0.000247 0.000003 -0.000000 0.000000 -0.000001 0.001735 16 H -0.000248 0.000003 -0.000000 0.000000 -0.000001 0.001736 17 H 0.000413 -0.000046 -0.000000 -0.000000 0.000033 -0.005038 18 O 0.009761 0.000148 0.000011 -0.000093 -0.008862 0.015371 19 H 0.002497 0.000107 0.000005 0.000022 -0.000170 0.374755 20 H -0.043531 0.002653 -0.000009 -0.000001 0.000021 0.000910 21 H 0.005107 0.000928 0.000016 -0.000002 -0.000014 0.000546 22 H 0.005216 0.000927 0.000016 -0.000002 -0.000014 0.000513 13 14 15 16 17 18 1 C 0.001395 -0.010438 -0.000583 -0.000583 0.002656 -0.004196 2 C -0.090470 -0.016352 0.000802 0.000803 -0.003138 0.004180 3 C -0.030977 -0.109000 -0.008311 -0.008309 0.022912 -0.347881 4 C -0.042727 0.029574 0.002568 0.002566 -0.003925 0.123360 5 C -0.055896 0.016540 0.000507 0.000508 -0.000805 0.089146 6 C 0.031505 0.002111 0.000064 0.000064 0.000008 0.006341 7 C 0.016602 0.012939 -0.000247 -0.000248 0.000413 0.009761 8 Br -0.001224 -0.000042 0.000003 0.000003 -0.000046 0.000148 9 H 0.000104 0.000002 -0.000000 -0.000000 -0.000000 0.000011 10 H 0.001634 0.000198 0.000000 0.000000 -0.000000 -0.000093 11 H -0.000914 -0.001078 -0.000001 -0.000001 0.000033 -0.008862 12 N 0.429568 -0.077064 0.001735 0.001736 -0.005038 0.015371 13 C 4.913109 -0.109891 -0.022229 -0.022204 -0.074914 0.389446 14 C -0.109891 5.625663 0.399346 0.399317 0.423535 0.014251 15 H -0.022229 0.399346 0.521889 -0.026321 -0.024140 -0.000351 16 H -0.022204 0.399317 -0.026321 0.521888 -0.024139 -0.000350 17 H -0.074914 0.423535 -0.024140 -0.024139 0.533732 0.005724 18 O 0.389446 0.014251 -0.000351 -0.000350 0.005724 8.265982 19 H -0.034402 0.029909 -0.000675 -0.000677 0.007153 0.006705 20 H -0.000104 0.000838 0.000000 0.000000 -0.000017 0.000014 21 H 0.001885 -0.001000 -0.000029 0.000015 0.000014 -0.000051 22 H 0.001880 -0.000992 0.000015 -0.000029 0.000014 -0.000051 19 20 21 22 1 C -0.012805 0.428571 0.386532 0.386486 2 C 0.004558 -0.011268 -0.031904 -0.032027 3 C -0.059147 0.008224 -0.005115 -0.005093 4 C 0.017476 -0.006688 0.004216 0.004247 5 C -0.002058 0.000086 -0.000215 -0.000224 6 C 0.003133 -0.006319 -0.000867 -0.000845 7 C 0.002497 -0.043531 0.005107 0.005216 8 Br 0.000107 0.002653 0.000928 0.000927 9 H 0.000005 -0.000009 0.000016 0.000016 10 H 0.000022 -0.000001 -0.000002 -0.000002 11 H -0.000170 0.000021 -0.000014 -0.000014 12 N 0.374755 0.000910 0.000546 0.000513 13 C -0.034402 -0.000104 0.001885 0.001880 14 C 0.029909 0.000838 -0.001000 -0.000992 15 H -0.000675 0.000000 -0.000029 0.000015 16 H -0.000677 0.000000 0.000015 -0.000029 17 H 0.007153 -0.000017 0.000014 0.000014 18 O 0.006705 0.000014 -0.000051 -0.000051 19 H 0.414077 -0.000138 0.000436 0.000453 20 H -0.000138 0.509275 -0.018885 -0.018884 21 H 0.000436 -0.018885 0.539634 -0.040571 22 H 0.000453 -0.018884 -0.040571 0.539661 Mulliken charges: 1 1 C -0.753000 2 C 0.261833 3 C 0.371059 4 C -0.033476 5 C -0.332732 6 C -0.432949 7 C 0.283086 8 Br -0.112876 9 H 0.132581 10 H 0.111953 11 H 0.153345 12 N -0.325227 13 C 0.698824 14 C -0.628367 15 H 0.155957 16 H 0.155961 17 H 0.139967 18 O -0.568605 19 H 0.248787 20 H 0.155250 21 H 0.159323 22 H 0.159303 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.279123 2 C 0.261833 3 C 0.371059 4 C 0.119869 5 C -0.220780 6 C -0.300367 7 C 0.283086 8 Br -0.112876 12 N -0.076440 13 C 0.698824 14 C -0.176481 18 O -0.568605 Electronic spatial extent (au): = 3704.0677 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4182 Y= -4.3324 Z= 0.0002 Tot= 4.3525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.4790 YY= -75.0357 ZZ= -86.5504 XY= -17.2035 XZ= 0.0004 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4573 YY= 9.9860 ZZ= -1.5287 XY= -17.2035 XZ= 0.0004 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -102.9010 YYY= -11.3527 ZZZ= -0.0002 XYY= -28.0611 XXY= -68.1914 XXZ= 0.0011 XZZ= -21.1617 YZZ= -10.8347 YYZ= 0.0002 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3525.6512 YYYY= -824.8359 ZZZZ= -112.0472 XXXY= -220.2415 XXXZ= 0.0022 YYYX= 8.0639 YYYZ= 0.0000 ZZZX= 0.0026 ZZZY= -0.0004 XXYY= -714.1294 XXZZ= -583.8909 YYZZ= -179.9495 XXYZ= -0.0025 YYXZ= 0.0002 ZZXY= 9.2743 N-N= 9.306155567940D+02 E-N=-9.129556281953D+03 KE= 3.048432334922D+03 B after Tr= 0.000618 -0.026860 -0.000259 Rot= 0.999985 0.003631 0.000011 -0.004141 Ang= 0.63 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,6,B6,5,A5,4,D4,0 Br,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 H,4,B10,5,A9,6,D8,0 N,3,B11,4,A10,5,D9,0 C,12,B12,3,A11,4,D10,0 C,13,B13,12,A12,3,D11,0 H,14,B14,13,A13,12,D12,0 H,14,B15,13,A14,12,D13,0 H,14,B16,13,A15,12,D14,0 O,13,B17,14,A16,15,D15,0 H,12,B18,3,A17,4,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.50653966 B2=1.41799308 B3=1.39663354 B4=1.38819148 B5=1.38620423 B6=1.3893968 B7=1.93484231 B8=1.08080735 B9=1.08304036 B10=1.07696883 B11=1.4098781 B12=1.3711404 B13=1.51369308 B14=1.09114617 B15=1.09114755 B16=1.08939095 B17=1.22543054 B18=1.00711724 B19=1.08547862 B20=1.09440151 B21=1.09440145 A1=119.97284771 A2=120.96752038 A3=119.86097318 A4=120.74487628 A5=118.59409532 A6=115.89606991 A7=120.87336011 A8=119.64122176 A9=120.83461449 A10=122.08458961 A11=129.94251872 A12=114.71281883 A13=108.55283865 A14=108.55268718 A15=113.85904224 A16=121.23982436 A17=115.44871666 A18=111.44831659 A19=111.36342838 A20=111.36350205 D1=-179.99986005 D2=-0.00021545 D3=-0.00044054 D4=0.00032902 D5=-179.99921669 D6=-179.99936277 D7=179.99990353 D8=179.99917962 D9=179.99730664 D10=0.00707868 D11=179.99413183 D12=121.61434725 D13=-121.60439734 D14=0.00490909 D15=-58.38440823 D16=179.99504206 D17=179.99229239 D18=-60.19564749 D19=60.1818898 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C9H10Br1N1O1\ANZOVINO\2 0-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) \\C9H10ONBr 3-bromo-2-methylacetanilide H2O\\0,1\C,-0.0018075332,0.019 4008866,-0.0007790242\C,-0.0002916962,0.0121555878,1.505742455\C,1.228 7704085,0.0056412342,2.2128975227\C,1.2544201295,-0.0011387467,3.60927 90519\C,0.0634310256,-0.0015464916,4.3224553094\C,-1.1566063588,0.0047 225679,3.6644039027\C,-1.162723668,0.0114214449,2.2750367199\Br,-2.906 982034,0.0199101929,1.4377163198\H,-2.0851201888,0.0044286038,4.217582 4527\H,0.0879907759,-0.0068157641,5.4052043428\H,2.2030903585,-0.00599 09396,4.1190467518\N,2.4093517599,0.006408174,1.4421943802\C,3.7211299 385,0.0010924564,1.8412379147\C,4.7267665518,0.0039379216,0.7098875534 \H,5.3649824659,0.8827187392,0.8148860219\H,5.3603084402,-0.8791995051 ,0.806303025\H,4.2748742797,0.0099654471,-0.281338799\O,4.082002321,-0 .005457405,3.0123093183\H,2.2746178245,0.0114652724,0.4441431127\H,-1. 0125103084,0.0237296701,-0.3966641098\H,0.5066158609,0.9044147674,-0.3 957103479\H,0.5023450502,-0.8642198268,-0.4042132168\\Version=ES64L-G1 6RevC.01\State=1-A\HF=-3053.2760403\RMSD=5.833e-09\RMSF=1.808e-06\Dipo le=0.2107908,0.0075627,-1.6993658\Quadrupole=-5.5826189,-1.1367083,6.7 193272,0.0741987,-13.1437733,-0.004113\PG=C01 [X(C9H10Br1N1O1)]\\@ The archive entry for this job was punched. ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 5 hours 21 minutes 49.3 seconds. Elapsed time: 0 days 0 hours 20 minutes 23.5 seconds. File lengths (MBytes): RWF= 212 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed May 20 17:18:53 2026. 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-1704971/385176/Gau-300103.chk" ----------------------------------------- C9H10ONBr 3-bromo-2-methylacetanilide H2O ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0018075332,0.0194008866,-0.0007790242 C,0,-0.0002916962,0.0121555878,1.505742455 C,0,1.2287704085,0.0056412342,2.2128975227 C,0,1.2544201295,-0.0011387467,3.6092790519 C,0,0.0634310256,-0.0015464916,4.3224553094 C,0,-1.1566063588,0.0047225679,3.6644039027 C,0,-1.162723668,0.0114214449,2.2750367199 Br,0,-2.906982034,0.0199101929,1.4377163198 H,0,-2.0851201888,0.0044286038,4.2175824527 H,0,0.0879907759,-0.0068157641,5.4052043428 H,0,2.2030903585,-0.0059909396,4.1190467518 N,0,2.4093517599,0.006408174,1.4421943802 C,0,3.7211299385,0.0010924564,1.8412379147 C,0,4.7267665518,0.0039379216,0.7098875534 H,0,5.3649824659,0.8827187392,0.8148860219 H,0,5.3603084402,-0.8791995051,0.806303025 H,0,4.2748742797,0.0099654471,-0.281338799 O,0,4.082002321,-0.005457405,3.0123093183 H,0,2.2746178245,0.0114652724,0.4441431127 H,0,-1.0125103084,0.0237296701,-0.3966641098 H,0,0.5066158609,0.9044147674,-0.3957103479 H,0,0.5023450502,-0.8642198268,-0.4042132168 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5065 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0855 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0944 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.418 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3939 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3966 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.4099 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3882 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.077 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3862 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.083 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3894 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0808 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.9348 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3711 calculate D2E/DX2 analytically ! ! R17 R(12,19) 1.0071 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5137 calculate D2E/DX2 analytically ! ! R19 R(13,18) 1.2254 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0911 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0911 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0894 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 111.4483 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 111.3634 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 111.3635 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 107.3212 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 107.3199 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 107.8115 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.9728 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 123.4386 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 116.5886 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.9675 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 116.9479 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 122.0846 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.861 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.3044 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.8346 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.7449 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 119.6139 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 119.6412 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.5941 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.8734 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 120.5325 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 123.2439 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 120.86 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 115.8961 calculate D2E/DX2 analytically ! ! A25 A(3,12,13) 129.9425 calculate D2E/DX2 analytically ! ! A26 A(3,12,19) 115.4487 calculate D2E/DX2 analytically ! ! A27 A(13,12,19) 114.6088 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 114.7128 calculate D2E/DX2 analytically ! ! A29 A(12,13,18) 124.0474 calculate D2E/DX2 analytically ! ! A30 A(14,13,18) 121.2398 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 108.5528 calculate D2E/DX2 analytically ! ! A32 A(13,14,16) 108.5527 calculate D2E/DX2 analytically ! ! A33 A(13,14,17) 113.859 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 107.6819 calculate D2E/DX2 analytically ! ! A35 A(15,14,17) 109.0095 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 109.0095 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 179.9923 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,7) -0.0086 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -60.1956 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,7) 119.8035 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 60.1819 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,7) -119.819 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.9999 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,12) 0.0025 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.0009 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,12) -179.9967 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 179.9998 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -0.0006 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.0011 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.9986 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.0002 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) -179.9998 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,5) 179.9973 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,11) -0.0023 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,13) -179.9953 calculate D2E/DX2 analytically ! ! D20 D(2,3,12,19) -0.0073 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,13) 0.0071 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,19) 179.995 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0004 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 179.9992 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,10) -0.0004 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) 0.0003 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,9) -179.9994 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,7) 179.9999 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,9) 0.0002 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) 0.0005 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) -179.9992 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) -179.9998 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) 0.0005 calculate D2E/DX2 analytically ! ! D35 D(3,12,13,14) 179.9941 calculate D2E/DX2 analytically ! ! D36 D(3,12,13,18) -0.0072 calculate D2E/DX2 analytically ! ! D37 D(19,12,13,14) 0.0061 calculate D2E/DX2 analytically ! ! D38 D(19,12,13,18) -179.9952 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) 121.6143 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,16) -121.6044 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,17) 0.0049 calculate D2E/DX2 analytically ! ! D42 D(18,13,14,15) -58.3844 calculate D2E/DX2 analytically ! ! D43 D(18,13,14,16) 58.3968 calculate D2E/DX2 analytically ! ! D44 D(18,13,14,17) -179.9938 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 -0.001808 0.019401 -0.000779 2 6 0 -0.000292 0.012156 1.505742 3 6 0 1.228770 0.005641 2.212898 4 6 0 1.254420 -0.001139 3.609279 5 6 0 0.063431 -0.001546 4.322455 6 6 0 -1.156606 0.004723 3.664404 7 6 0 -1.162724 0.011421 2.275037 8 35 0 -2.906982 0.019910 1.437716 9 1 0 -2.085120 0.004429 4.217582 10 1 0 0.087991 -0.006816 5.405204 11 1 0 2.203090 -0.005991 4.119047 12 7 0 2.409352 0.006408 1.442194 13 6 0 3.721130 0.001092 1.841238 14 6 0 4.726767 0.003938 0.709888 15 1 0 5.364982 0.882719 0.814886 16 1 0 5.360308 -0.879200 0.806303 17 1 0 4.274874 0.009965 -0.281339 18 8 0 4.082002 -0.005457 3.012309 19 1 0 2.274618 0.011465 0.444143 20 1 0 -1.012510 0.023730 -0.396664 21 1 0 0.506616 0.904415 -0.395710 22 1 0 0.502345 -0.864220 -0.404213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506540 0.000000 3 C 2.532760 1.417993 0.000000 4 C 3.822440 2.449356 1.396634 0.000000 5 C 4.323777 2.817467 2.410042 1.388191 0.000000 6 C 3.842830 2.448865 2.792292 2.411664 1.386204 7 C 2.554824 1.393938 2.392308 2.760968 2.386534 8 Br 3.241806 2.907497 4.207797 4.693974 4.140717 9 H 4.704784 3.420621 3.873065 3.394495 2.151117 10 H 5.406793 3.900507 3.390038 2.141480 1.083040 11 H 4.672813 3.418272 2.140757 1.076969 2.149311 12 N 2.809988 2.410488 1.409878 2.455642 3.714742 13 C 4.153748 3.736530 2.519922 3.034902 4.419865 14 C 4.781705 4.793593 3.807232 4.523681 5.898930 15 H 5.496641 5.479172 4.453308 5.048421 6.418054 16 H 5.496467 5.479029 4.453208 5.048364 6.417983 17 H 4.285885 4.633650 3.937002 4.925462 6.239496 18 O 5.075118 4.351457 2.963126 2.889916 4.226750 19 H 2.319511 2.510420 2.054829 3.325515 4.464395 20 H 1.085479 2.154964 3.439982 4.602953 4.840287 21 H 1.094402 2.160695 2.852041 4.173629 4.824756 22 H 1.094401 2.160696 2.851950 4.173565 4.824753 6 7 8 9 10 6 C 0.000000 7 C 1.389397 0.000000 8 Br 2.832346 1.934842 0.000000 9 H 1.080807 2.150430 2.898854 0.000000 10 H 2.139986 3.370841 4.971070 2.476486 0.000000 11 H 3.390336 3.837887 5.770879 4.289355 2.475449 12 N 4.201699 3.667884 5.316353 5.282335 4.592857 13 C 5.207327 4.903092 6.640411 6.273720 5.089363 14 C 6.583559 6.093919 7.668384 7.661966 6.600330 15 H 7.170896 6.745528 8.340129 8.237340 7.050456 16 H 7.170791 6.745393 8.339974 8.237235 7.050410 17 H 6.713412 6.008538 7.384735 7.790369 7.061660 18 O 5.279048 5.296320 7.164209 6.283803 4.655972 19 H 4.705680 3.894546 5.276006 5.765953 5.421605 20 H 4.063668 2.675949 2.637042 4.737313 5.905397 21 H 4.478871 3.273686 3.974475 5.367452 5.886952 22 H 4.478931 3.273772 3.974657 5.367543 5.886949 11 12 13 14 15 11 H 0.000000 12 N 2.684816 0.000000 13 C 2.737318 1.371140 0.000000 14 C 4.241628 2.430368 1.513693 0.000000 15 H 4.658846 3.145980 2.129064 1.091146 0.000000 16 H 4.658840 3.145919 2.129063 1.091148 1.761945 17 H 4.863737 2.539833 2.193637 1.089391 1.775315 18 O 2.180637 2.294158 1.225431 2.391016 2.695100 19 H 3.675641 1.007117 2.011064 2.466518 3.232164 20 H 5.543701 3.884693 5.236036 5.845010 6.548139 21 H 4.908146 2.793692 4.019083 4.454534 5.006969 22 H 4.908052 2.793544 4.018879 4.454285 5.308789 16 17 18 19 20 16 H 0.000000 17 H 1.775316 0.000000 18 O 2.695173 3.299327 0.000000 19 H 3.232016 2.127758 3.140446 0.000000 20 H 6.547918 5.288660 6.129927 3.392981 0.000000 21 H 5.308903 3.874647 5.022535 2.151405 1.755947 22 H 5.006534 3.874439 5.022355 2.151159 1.755932 21 22 21 H 0.000000 22 H 1.768660 0.000000 Stoichiometry C9H10BrNO Framework group C1[X(C9H10BrNO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205841 -1.922972 0.000020 2 6 0 -0.163379 -0.417031 0.000017 3 6 0 1.084454 0.256480 0.000002 4 6 0 1.148048 1.651665 0.000002 5 6 0 -0.023122 2.396942 0.000014 6 6 0 -1.260598 1.772272 0.000016 7 6 0 -1.304476 0.383568 0.000013 8 35 0 -3.070855 -0.406066 -0.000007 9 1 0 -2.173737 2.350478 0.000015 10 1 0 0.030858 3.478637 0.000015 11 1 0 2.110226 2.135477 -0.000013 12 7 0 2.243656 -0.546021 -0.000066 13 6 0 3.565800 -0.182757 -0.000010 14 6 0 4.540319 -1.341023 0.000023 15 1 0 5.178797 -1.257574 -0.880875 16 1 0 5.178608 -1.257680 0.881070 17 1 0 4.061650 -2.319619 -0.000088 18 8 0 3.958370 0.978091 -0.000010 19 1 0 2.081844 -1.540054 0.000018 20 1 0 -1.226934 -2.291257 0.000168 21 1 0 0.289295 -2.335764 -0.884377 22 1 0 0.289529 -2.335770 0.884283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7151384 0.3124539 0.2651755 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 436 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 642 primitive gaussians, 436 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 930.6155567940 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 1.99D-06 NBF= 410 NBsUse= 408 1.00D-06 EigRej= 8.04D-07 NBFU= 408 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385176/Gau-300103.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10727643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1289 556. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 9.65D-15 for 980 947. Error on total polarization charges = 0.01899 SCF Done: E(RB3LYP) = -3053.27604029 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 408 NBasis= 410 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 408 NOA= 57 NOB= 57 NVA= 351 NVB= 351 **** Warning!!: The largest alpha MO coefficient is 0.13186053D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=3591233902. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.90D-14 1.45D-09 XBig12= 2.25D+02 8.84D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.90D-14 1.45D-09 XBig12= 3.89D+01 1.20D+00. 66 vectors produced by pass 2 Test12= 2.90D-14 1.45D-09 XBig12= 5.23D-01 1.07D-01. 66 vectors produced by pass 3 Test12= 2.90D-14 1.45D-09 XBig12= 4.50D-03 9.03D-03. 66 vectors produced by pass 4 Test12= 2.90D-14 1.45D-09 XBig12= 1.50D-05 3.34D-04. 62 vectors produced by pass 5 Test12= 2.90D-14 1.45D-09 XBig12= 3.16D-08 1.34D-05. 26 vectors produced by pass 6 Test12= 2.90D-14 1.45D-09 XBig12= 4.86D-11 6.19D-07. 3 vectors produced by pass 7 Test12= 2.90D-14 1.45D-09 XBig12= 6.15D-14 2.72D-08. 1 vectors produced by pass 8 Test12= 2.90D-14 1.45D-09 XBig12= 9.58D-17 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 422 with 69 vectors. Isotropic polarizability for W= 0.000000 197.86 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82484 -62.47910 -56.29888 -56.29509 -56.29494 Alpha occ. eigenvalues -- -19.10847 -14.36724 -10.29425 -10.23969 -10.23796 Alpha occ. eigenvalues -- -10.20768 -10.18627 -10.18565 -10.17972 -10.17910 Alpha occ. eigenvalues -- -10.17899 -8.69752 -6.52834 -6.51626 -6.51587 Alpha occ. eigenvalues -- -2.63875 -2.63525 -2.63502 -2.62536 -2.62533 Alpha occ. eigenvalues -- -1.05930 -0.96163 -0.88286 -0.81399 -0.79423 Alpha occ. eigenvalues -- -0.75866 -0.72970 -0.70365 -0.65004 -0.61276 Alpha occ. eigenvalues -- -0.57483 -0.54869 -0.50215 -0.49631 -0.47560 Alpha occ. eigenvalues -- -0.46921 -0.44236 -0.43909 -0.42922 -0.42429 Alpha occ. eigenvalues -- -0.41060 -0.40783 -0.39902 -0.37851 -0.37512 Alpha occ. eigenvalues -- -0.36282 -0.33975 -0.31064 -0.29880 -0.27642 Alpha occ. eigenvalues -- -0.25620 -0.23999 Alpha virt. eigenvalues -- -0.03988 -0.02736 -0.02321 -0.00424 0.00976 Alpha virt. eigenvalues -- 0.01892 0.01982 0.03309 0.03655 0.04028 Alpha virt. eigenvalues -- 0.04524 0.04987 0.05410 0.06211 0.06577 Alpha virt. eigenvalues -- 0.07115 0.07597 0.08151 0.08200 0.09458 Alpha virt. eigenvalues -- 0.09573 0.09885 0.10727 0.11864 0.12265 Alpha virt. eigenvalues -- 0.12487 0.13130 0.13574 0.13771 0.15241 Alpha virt. eigenvalues -- 0.15406 0.16295 0.16672 0.17132 0.17416 Alpha virt. eigenvalues -- 0.17494 0.17691 0.18232 0.19471 0.20050 Alpha virt. eigenvalues -- 0.20515 0.20954 0.21350 0.21510 0.21655 Alpha virt. eigenvalues -- 0.22533 0.23088 0.23955 0.24130 0.24507 Alpha virt. eigenvalues -- 0.25525 0.25638 0.26543 0.26755 0.26887 Alpha virt. eigenvalues -- 0.27637 0.28359 0.28578 0.28805 0.29433 Alpha virt. eigenvalues -- 0.31127 0.31236 0.32653 0.33336 0.33385 Alpha virt. eigenvalues -- 0.34425 0.35334 0.35800 0.36806 0.38346 Alpha virt. eigenvalues -- 0.39678 0.40527 0.42555 0.43369 0.44375 Alpha virt. eigenvalues -- 0.45622 0.46123 0.46350 0.47662 0.48638 Alpha virt. eigenvalues -- 0.49530 0.50690 0.50927 0.51690 0.52283 Alpha virt. eigenvalues -- 0.53146 0.53937 0.54062 0.54591 0.55599 Alpha virt. eigenvalues -- 0.57435 0.57445 0.59073 0.59920 0.59939 Alpha virt. eigenvalues -- 0.61607 0.61832 0.61863 0.62704 0.63043 Alpha virt. eigenvalues -- 0.63764 0.64970 0.65883 0.65897 0.67789 Alpha virt. eigenvalues -- 0.68444 0.69769 0.70382 0.70509 0.70853 Alpha virt. eigenvalues -- 0.72174 0.74104 0.74224 0.75293 0.76123 Alpha virt. eigenvalues -- 0.77804 0.78341 0.79103 0.79292 0.79541 Alpha virt. eigenvalues -- 0.82043 0.82393 0.82831 0.83489 0.85819 Alpha virt. eigenvalues -- 0.86402 0.88037 0.88426 0.90481 0.91077 Alpha virt. eigenvalues -- 0.92709 0.94471 0.94999 0.96090 0.97520 Alpha virt. eigenvalues -- 1.00793 1.02722 1.03395 1.06806 1.07715 Alpha virt. eigenvalues -- 1.08297 1.10005 1.10590 1.12522 1.13587 Alpha virt. eigenvalues -- 1.14697 1.16224 1.17624 1.18288 1.19022 Alpha virt. eigenvalues -- 1.19899 1.22232 1.22610 1.24967 1.26149 Alpha virt. eigenvalues -- 1.28146 1.28398 1.29754 1.30790 1.31305 Alpha virt. eigenvalues -- 1.31587 1.33142 1.34336 1.37773 1.38235 Alpha virt. eigenvalues -- 1.39485 1.42851 1.44347 1.44741 1.46013 Alpha virt. eigenvalues -- 1.47274 1.51388 1.52680 1.54033 1.56601 Alpha virt. eigenvalues -- 1.58889 1.60005 1.62357 1.62492 1.69481 Alpha virt. eigenvalues -- 1.70446 1.72442 1.72910 1.74704 1.74737 Alpha virt. eigenvalues -- 1.78565 1.78762 1.82039 1.82690 1.82930 Alpha virt. eigenvalues -- 1.85214 1.87364 1.90565 1.91608 1.93073 Alpha virt. eigenvalues -- 1.93201 1.96291 1.99002 2.01012 2.01092 Alpha virt. eigenvalues -- 2.02673 2.07512 2.10109 2.15087 2.17294 Alpha virt. eigenvalues -- 2.18730 2.19618 2.23301 2.25152 2.26252 Alpha virt. eigenvalues -- 2.30354 2.31370 2.32243 2.33183 2.33630 Alpha virt. eigenvalues -- 2.33776 2.34569 2.35656 2.40903 2.43148 Alpha virt. eigenvalues -- 2.48093 2.51722 2.56842 2.62786 2.63367 Alpha virt. eigenvalues -- 2.64516 2.65154 2.65819 2.68111 2.69715 Alpha virt. eigenvalues -- 2.73158 2.76914 2.78503 2.81507 2.81649 Alpha virt. eigenvalues -- 2.81925 2.82908 2.85022 2.88305 2.88603 Alpha virt. eigenvalues -- 2.91325 2.94746 2.99110 3.00661 3.06138 Alpha virt. eigenvalues -- 3.10145 3.10839 3.13425 3.14124 3.14531 Alpha virt. eigenvalues -- 3.18214 3.18978 3.22481 3.23330 3.24395 Alpha virt. eigenvalues -- 3.27415 3.27706 3.28691 3.29899 3.32923 Alpha virt. eigenvalues -- 3.34837 3.36867 3.38063 3.39415 3.42019 Alpha virt. eigenvalues -- 3.44504 3.46449 3.46785 3.47220 3.48577 Alpha virt. eigenvalues -- 3.49735 3.50653 3.52557 3.52933 3.57852 Alpha virt. eigenvalues -- 3.58457 3.58724 3.61362 3.62512 3.63160 Alpha virt. eigenvalues -- 3.65962 3.67075 3.69089 3.71406 3.72251 Alpha virt. eigenvalues -- 3.74584 3.78079 3.79558 3.81763 3.84040 Alpha virt. eigenvalues -- 3.89794 3.90553 3.93245 3.94134 3.95778 Alpha virt. eigenvalues -- 3.99318 4.05830 4.07145 4.19773 4.20442 Alpha virt. eigenvalues -- 4.20956 4.22234 4.28303 4.34072 4.36571 Alpha virt. eigenvalues -- 4.38082 4.53704 4.61919 4.74825 4.84011 Alpha virt. eigenvalues -- 4.97469 5.05119 5.07969 5.08108 5.12802 Alpha virt. eigenvalues -- 5.27677 5.33785 5.42717 5.56687 5.74328 Alpha virt. eigenvalues -- 6.10803 6.19307 6.24320 6.26663 6.41967 Alpha virt. eigenvalues -- 6.43821 6.81999 6.91346 6.97826 7.05374 Alpha virt. eigenvalues -- 7.24021 7.29225 7.56140 7.69525 7.89037 Alpha virt. eigenvalues -- 23.62487 23.91644 23.96826 24.01160 24.07531 Alpha virt. eigenvalues -- 24.09399 24.11400 24.17504 24.23402 35.70803 Alpha virt. eigenvalues -- 48.11717 50.04414 289.76977 289.90464 290.11234 Alpha virt. eigenvalues -- 1020.95750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.166208 -0.258928 -0.247390 -0.176563 0.180075 -0.149112 2 C -0.258928 7.814155 0.856373 -0.806671 0.344654 -1.442200 3 C -0.247390 0.856373 6.999041 0.063674 -1.045381 -0.144501 4 C -0.176563 -0.806671 0.063674 6.729359 -0.661324 0.063790 5 C 0.180075 0.344654 -1.045381 -0.661324 6.896620 0.362178 6 C -0.149112 -1.442200 -0.144501 0.063790 0.362178 6.711396 7 C -0.018098 -0.500029 -0.205744 0.296429 -0.239065 0.459243 8 Br 0.043072 0.089158 -0.000347 -0.020587 0.031716 0.074732 9 H -0.006050 -0.039623 0.008324 0.029504 -0.039905 0.488512 10 H 0.000964 0.018092 0.008333 -0.074430 0.435482 -0.052795 11 H -0.000527 0.002153 -0.083489 0.438610 -0.023462 0.013041 12 N 0.042315 -0.164152 -0.037258 0.021017 0.043554 0.013470 13 C 0.001395 -0.090470 -0.030977 -0.042727 -0.055896 0.031505 14 C -0.010438 -0.016352 -0.109000 0.029574 0.016540 0.002111 15 H -0.000583 0.000802 -0.008311 0.002568 0.000507 0.000064 16 H -0.000583 0.000803 -0.008309 0.002566 0.000508 0.000064 17 H 0.002656 -0.003138 0.022912 -0.003925 -0.000805 0.000008 18 O -0.004196 0.004180 -0.347881 0.123360 0.089146 0.006341 19 H -0.012805 0.004558 -0.059147 0.017476 -0.002058 0.003133 20 H 0.428571 -0.011268 0.008224 -0.006688 0.000086 -0.006319 21 H 0.386532 -0.031904 -0.005115 0.004216 -0.000215 -0.000867 22 H 0.386486 -0.032027 -0.005093 0.004247 -0.000224 -0.000845 7 8 9 10 11 12 1 C -0.018098 0.043072 -0.006050 0.000964 -0.000527 0.042315 2 C -0.500029 0.089158 -0.039623 0.018092 0.002153 -0.164152 3 C -0.205744 -0.000347 0.008324 0.008333 -0.083489 -0.037258 4 C 0.296429 -0.020587 0.029504 -0.074430 0.438610 0.021017 5 C -0.239065 0.031716 -0.039905 0.435482 -0.023462 0.043554 6 C 0.459243 0.074732 0.488512 -0.052795 0.013041 0.013470 7 C 6.099053 -0.113562 -0.094532 0.006238 0.010987 0.007487 8 Br -0.113562 35.015961 -0.010359 -0.000540 -0.000108 0.000280 9 H -0.094532 -0.010359 0.536793 -0.005418 -0.000293 0.000320 10 H 0.006238 -0.000540 -0.005418 0.555268 -0.004658 -0.000248 11 H 0.010987 -0.000108 -0.000293 -0.004658 0.512660 -0.007259 12 N 0.007487 0.000280 0.000320 -0.000248 -0.007259 6.662666 13 C 0.016602 -0.001224 0.000104 0.001634 -0.000914 0.429568 14 C 0.012939 -0.000042 0.000002 0.000198 -0.001078 -0.077063 15 H -0.000247 0.000003 -0.000000 0.000000 -0.000001 0.001735 16 H -0.000248 0.000003 -0.000000 0.000000 -0.000001 0.001736 17 H 0.000413 -0.000046 -0.000000 -0.000000 0.000033 -0.005038 18 O 0.009761 0.000148 0.000011 -0.000093 -0.008862 0.015371 19 H 0.002497 0.000107 0.000005 0.000022 -0.000170 0.374755 20 H -0.043531 0.002653 -0.000009 -0.000001 0.000021 0.000910 21 H 0.005107 0.000928 0.000016 -0.000002 -0.000014 0.000546 22 H 0.005216 0.000927 0.000016 -0.000002 -0.000014 0.000513 13 14 15 16 17 18 1 C 0.001395 -0.010438 -0.000583 -0.000583 0.002656 -0.004196 2 C -0.090470 -0.016352 0.000802 0.000803 -0.003138 0.004180 3 C -0.030977 -0.109000 -0.008311 -0.008309 0.022912 -0.347881 4 C -0.042727 0.029574 0.002568 0.002566 -0.003925 0.123360 5 C -0.055896 0.016540 0.000507 0.000508 -0.000805 0.089146 6 C 0.031505 0.002111 0.000064 0.000064 0.000008 0.006341 7 C 0.016602 0.012939 -0.000247 -0.000248 0.000413 0.009761 8 Br -0.001224 -0.000042 0.000003 0.000003 -0.000046 0.000148 9 H 0.000104 0.000002 -0.000000 -0.000000 -0.000000 0.000011 10 H 0.001634 0.000198 0.000000 0.000000 -0.000000 -0.000093 11 H -0.000914 -0.001078 -0.000001 -0.000001 0.000033 -0.008862 12 N 0.429568 -0.077063 0.001735 0.001736 -0.005038 0.015371 13 C 4.913109 -0.109891 -0.022229 -0.022204 -0.074914 0.389446 14 C -0.109891 5.625663 0.399346 0.399317 0.423535 0.014251 15 H -0.022229 0.399346 0.521889 -0.026321 -0.024140 -0.000351 16 H -0.022204 0.399317 -0.026321 0.521888 -0.024139 -0.000350 17 H -0.074914 0.423535 -0.024140 -0.024139 0.533732 0.005724 18 O 0.389446 0.014251 -0.000351 -0.000350 0.005724 8.265982 19 H -0.034402 0.029909 -0.000675 -0.000677 0.007153 0.006705 20 H -0.000104 0.000838 0.000000 0.000000 -0.000017 0.000014 21 H 0.001885 -0.001000 -0.000029 0.000015 0.000014 -0.000051 22 H 0.001880 -0.000992 0.000015 -0.000029 0.000014 -0.000051 19 20 21 22 1 C -0.012805 0.428571 0.386532 0.386486 2 C 0.004558 -0.011268 -0.031904 -0.032027 3 C -0.059147 0.008224 -0.005115 -0.005093 4 C 0.017476 -0.006688 0.004216 0.004247 5 C -0.002058 0.000086 -0.000215 -0.000224 6 C 0.003133 -0.006319 -0.000867 -0.000845 7 C 0.002497 -0.043531 0.005107 0.005216 8 Br 0.000107 0.002653 0.000928 0.000927 9 H 0.000005 -0.000009 0.000016 0.000016 10 H 0.000022 -0.000001 -0.000002 -0.000002 11 H -0.000170 0.000021 -0.000014 -0.000014 12 N 0.374755 0.000910 0.000546 0.000513 13 C -0.034402 -0.000104 0.001885 0.001880 14 C 0.029909 0.000838 -0.001000 -0.000992 15 H -0.000675 0.000000 -0.000029 0.000015 16 H -0.000677 0.000000 0.000015 -0.000029 17 H 0.007153 -0.000017 0.000014 0.000014 18 O 0.006705 0.000014 -0.000051 -0.000051 19 H 0.414077 -0.000138 0.000436 0.000453 20 H -0.000138 0.509275 -0.018885 -0.018884 21 H 0.000436 -0.018885 0.539635 -0.040571 22 H 0.000453 -0.018884 -0.040571 0.539661 Mulliken charges: 1 1 C -0.753000 2 C 0.261834 3 C 0.371060 4 C -0.033476 5 C -0.332733 6 C -0.432949 7 C 0.283086 8 Br -0.112876 9 H 0.132581 10 H 0.111953 11 H 0.153345 12 N -0.325226 13 C 0.698824 14 C -0.628367 15 H 0.155957 16 H 0.155961 17 H 0.139967 18 O -0.568605 19 H 0.248786 20 H 0.155250 21 H 0.159323 22 H 0.159303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.279123 2 C 0.261834 3 C 0.371060 4 C 0.119869 5 C -0.220780 6 C -0.300368 7 C 0.283086 8 Br -0.112876 12 N -0.076440 13 C 0.698824 14 C -0.176481 18 O -0.568605 APT charges: 1 1 C 0.030864 2 C -0.197827 3 C 0.623996 4 C -0.219705 5 C 0.057697 6 C -0.320422 7 C 0.573111 8 Br -0.353956 9 H 0.080387 10 H 0.039860 11 H 0.149964 12 N -1.252762 13 C 1.639799 14 C -0.104710 15 H 0.019748 16 H 0.019750 17 H 0.000792 18 O -1.086906 19 H 0.267610 20 H 0.050924 21 H -0.009103 22 H -0.009112 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063572 2 C -0.197827 3 C 0.623996 4 C -0.069741 5 C 0.097557 6 C -0.240035 7 C 0.573111 8 Br -0.353956 12 N -0.985152 13 C 1.639799 14 C -0.064419 18 O -1.086906 Electronic spatial extent (au): = 3704.0677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4182 Y= -4.3324 Z= 0.0002 Tot= 4.3525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.4790 YY= -75.0357 ZZ= -86.5504 XY= -17.2035 XZ= 0.0004 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4573 YY= 9.9860 ZZ= -1.5287 XY= -17.2035 XZ= 0.0004 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -102.9011 YYY= -11.3528 ZZZ= -0.0002 XYY= -28.0611 XXY= -68.1914 XXZ= 0.0011 XZZ= -21.1618 YZZ= -10.8347 YYZ= 0.0002 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3525.6516 YYYY= -824.8360 ZZZZ= -112.0472 XXXY= -220.2415 XXXZ= 0.0022 YYYX= 8.0639 YYYZ= 0.0000 ZZZX= 0.0026 ZZZY= -0.0004 XXYY= -714.1294 XXZZ= -583.8909 YYZZ= -179.9495 XXYZ= -0.0025 YYXZ= 0.0002 ZZXY= 9.2743 N-N= 9.306155567940D+02 E-N=-9.129556277949D+03 KE= 3.048432334018D+03 Exact polarizability: 270.600 2.412 205.498 0.000 0.000 117.492 Approx polarizability: 283.284 7.093 238.530 0.000 0.001 136.894 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.0364 -0.0066 0.0062 0.0078 6.0938 6.5024 Low frequencies --- 21.6987 46.9773 74.7563 Diagonal vibrational polarizability: 49.8871165 8.2089187 1121.5528432 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 -- 21.1352 46.9327 74.6895 Red. masses -- 6.1391 1.7674 1.6462 Frc consts -- 0.0016 0.0023 0.0054 IR Inten -- 17.8503 2.3083 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 -0.13 -0.00 0.00 0.17 2 6 0.00 0.00 -0.06 0.00 -0.00 -0.07 0.00 0.00 0.08 3 6 0.00 0.00 -0.13 0.00 0.00 -0.06 -0.00 0.00 0.04 4 6 -0.00 0.00 -0.18 0.00 -0.00 -0.03 -0.00 0.00 0.02 5 6 -0.00 0.00 -0.14 0.00 -0.00 0.01 -0.00 0.00 0.03 6 6 -0.00 0.00 -0.08 0.00 -0.00 0.02 -0.00 0.00 0.02 7 6 0.00 0.00 -0.04 0.00 -0.00 -0.01 0.00 0.00 0.04 8 35 0.00 -0.00 0.06 -0.00 0.00 0.03 0.00 -0.00 -0.04 9 1 -0.00 -0.00 -0.05 0.00 -0.00 0.06 -0.00 0.00 -0.00 10 1 -0.00 0.00 -0.18 0.00 -0.00 0.03 -0.00 0.00 0.02 11 1 -0.00 0.00 -0.22 0.00 0.00 -0.03 -0.00 0.00 0.00 12 7 0.00 0.00 -0.20 0.00 0.00 -0.06 -0.00 0.00 -0.01 13 6 -0.00 -0.00 0.08 0.00 0.00 -0.01 0.00 0.00 -0.05 14 6 -0.00 -0.00 -0.12 -0.00 -0.00 0.17 -0.00 -0.00 -0.08 15 1 0.08 0.22 -0.04 0.39 0.18 0.47 0.33 0.29 0.19 16 1 -0.08 -0.22 -0.04 -0.39 -0.18 0.47 -0.33 -0.29 0.19 17 1 -0.00 0.00 -0.41 0.00 0.00 -0.23 0.00 0.00 -0.56 18 8 -0.00 -0.00 0.47 0.00 0.00 -0.05 0.00 -0.00 -0.02 19 1 -0.00 -0.00 -0.45 0.00 0.00 -0.02 -0.00 0.00 -0.06 20 1 0.00 0.00 0.16 0.00 -0.00 -0.19 0.00 0.00 0.33 21 1 -0.14 -0.03 -0.07 0.04 0.04 -0.12 -0.12 -0.06 0.12 22 1 0.14 0.03 -0.07 -0.04 -0.04 -0.12 0.12 0.05 0.12 4 5 6 A A A Frequencies -- 128.1882 134.4676 182.3640 Red. masses -- 2.6455 5.3392 1.1861 Frc consts -- 0.0256 0.0569 0.0232 IR Inten -- 0.5820 8.3988 0.1485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.10 -0.04 -0.14 0.00 -0.00 -0.00 -0.05 2 6 -0.00 -0.00 -0.02 0.00 -0.14 0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 0.11 0.02 -0.16 -0.00 -0.00 -0.00 0.03 4 6 0.00 -0.00 0.10 0.04 -0.16 -0.00 0.00 -0.00 0.07 5 6 0.00 -0.00 -0.08 0.07 -0.13 0.00 0.00 0.00 -0.01 6 6 0.00 -0.00 -0.17 0.06 -0.10 0.00 0.00 0.00 -0.07 7 6 0.00 -0.00 -0.09 0.02 -0.10 0.00 0.00 0.00 -0.04 8 35 -0.00 0.00 0.03 -0.07 0.09 -0.00 0.00 -0.00 0.01 9 1 0.00 -0.00 -0.27 0.07 -0.08 0.00 0.00 0.00 -0.12 10 1 0.00 -0.00 -0.13 0.10 -0.13 0.00 0.00 0.00 -0.01 11 1 0.00 -0.00 0.21 0.04 -0.18 -0.00 0.00 -0.00 0.12 12 7 0.00 -0.00 0.19 0.07 -0.10 -0.00 -0.00 -0.00 0.02 13 6 0.00 0.00 0.02 0.03 0.06 -0.00 -0.00 0.00 0.00 14 6 0.00 0.00 -0.14 0.23 0.23 0.00 0.00 0.00 0.01 15 1 0.13 0.25 -0.02 0.21 0.35 0.00 -0.01 -0.02 0.01 16 1 -0.13 -0.25 -0.02 0.21 0.35 -0.00 0.01 0.02 0.01 17 1 0.00 0.00 -0.48 0.40 0.15 0.00 0.00 0.00 0.04 18 8 -0.00 0.00 0.01 -0.12 0.12 0.00 -0.00 0.00 -0.02 19 1 0.00 -0.00 0.18 0.16 -0.12 -0.00 -0.00 -0.00 -0.02 20 1 -0.00 -0.00 -0.43 -0.06 -0.10 0.00 0.00 0.00 0.50 21 1 0.25 0.06 0.01 -0.05 -0.16 0.00 -0.48 0.05 -0.34 22 1 -0.25 -0.06 0.01 -0.05 -0.16 -0.00 0.48 -0.05 -0.34 7 8 9 A A A Frequencies -- 213.6681 213.7013 281.3771 Red. masses -- 3.4571 10.0319 5.3226 Frc consts -- 0.0930 0.2699 0.2483 IR Inten -- 2.4479 2.5487 3.8613 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.14 -0.24 0.03 0.01 0.22 -0.16 -0.00 2 6 0.00 -0.00 -0.13 -0.09 0.03 -0.01 0.05 -0.14 0.00 3 6 0.00 0.00 -0.07 -0.08 -0.07 -0.01 -0.05 -0.01 0.00 4 6 -0.00 0.00 0.22 0.02 -0.07 0.02 -0.12 -0.00 0.00 5 6 -0.00 -0.00 0.14 0.09 0.03 0.01 -0.15 -0.06 -0.00 6 6 -0.00 -0.00 -0.18 0.05 0.12 -0.02 -0.06 -0.17 -0.00 7 6 -0.00 -0.00 -0.21 0.00 0.13 -0.02 0.04 -0.17 0.00 8 35 -0.01 0.00 0.02 0.21 -0.02 0.00 0.08 0.10 -0.00 9 1 -0.00 -0.01 -0.26 0.08 0.16 -0.02 -0.13 -0.28 -0.00 10 1 -0.01 -0.00 0.33 0.20 0.03 0.03 -0.23 -0.06 -0.00 11 1 -0.00 0.00 0.43 0.05 -0.15 0.04 -0.14 0.03 0.00 12 7 0.01 0.01 -0.16 -0.17 -0.16 -0.02 -0.05 0.05 -0.00 13 6 0.01 0.00 -0.04 -0.23 -0.05 -0.00 -0.08 0.05 -0.00 14 6 0.00 -0.00 0.04 -0.06 0.12 0.00 -0.21 -0.05 0.00 15 1 -0.00 -0.10 0.03 -0.07 0.22 0.00 -0.20 -0.15 -0.00 16 1 0.01 0.08 0.03 -0.07 0.24 0.00 -0.20 -0.15 0.00 17 1 -0.00 -0.00 0.15 0.10 0.05 0.01 -0.35 0.02 0.00 18 8 0.01 -0.00 0.00 -0.43 0.02 0.00 -0.07 0.05 -0.00 19 1 0.01 0.01 -0.21 -0.18 -0.16 -0.02 -0.03 0.05 -0.00 20 1 0.01 -0.00 0.04 -0.26 0.11 0.00 0.26 -0.27 -0.00 21 1 0.16 -0.20 0.32 -0.26 -0.03 0.03 0.26 -0.10 -0.00 22 1 -0.14 0.20 0.32 -0.28 0.01 0.03 0.26 -0.10 0.00 10 11 12 A A A Frequencies -- 299.1455 322.8795 357.0453 Red. masses -- 4.0555 4.7701 4.0761 Frc consts -- 0.2138 0.2930 0.3062 IR Inten -- 5.1422 8.1603 1.6541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.35 0.08 0.00 0.07 0.07 0.00 2 6 0.00 0.00 0.28 0.07 0.07 -0.00 0.01 0.06 0.00 3 6 0.00 0.00 0.16 0.06 0.05 -0.00 0.01 0.05 -0.00 4 6 0.00 0.00 0.15 0.13 0.05 -0.00 -0.14 0.08 0.00 5 6 0.00 0.00 -0.10 0.12 0.02 0.00 -0.21 0.02 0.00 6 6 0.00 0.00 -0.13 0.10 0.03 0.00 -0.17 -0.01 -0.00 7 6 -0.00 0.00 0.19 0.03 0.02 -0.00 -0.04 -0.01 -0.00 8 35 -0.00 -0.00 -0.01 -0.07 -0.02 0.00 0.03 0.03 0.00 9 1 0.00 0.00 -0.41 0.13 0.07 0.00 -0.22 -0.09 -0.00 10 1 0.00 0.00 -0.32 0.11 0.03 0.00 -0.24 0.02 0.00 11 1 0.00 -0.00 0.09 0.13 0.04 -0.00 -0.19 0.19 0.00 12 7 -0.00 -0.00 -0.25 -0.05 -0.08 0.00 -0.01 -0.09 -0.00 13 6 -0.00 -0.00 -0.09 -0.10 -0.07 0.00 0.03 -0.17 -0.00 14 6 0.00 0.00 0.05 -0.03 -0.00 -0.00 0.27 -0.01 0.00 15 1 0.03 -0.14 0.06 -0.03 0.04 -0.00 0.25 0.19 0.00 16 1 -0.03 0.14 0.06 -0.03 0.04 0.00 0.25 0.19 -0.00 17 1 0.00 -0.00 0.19 0.03 -0.03 -0.00 0.54 -0.14 -0.00 18 8 -0.00 -0.00 0.02 -0.24 -0.03 -0.00 -0.05 -0.16 -0.00 19 1 -0.00 -0.00 -0.23 -0.10 -0.07 0.00 -0.11 -0.07 -0.00 20 1 0.00 -0.00 -0.36 0.43 -0.14 0.00 0.09 0.01 0.00 21 1 0.15 0.25 -0.10 0.43 0.19 -0.00 0.08 0.09 -0.00 22 1 -0.15 -0.25 -0.10 0.43 0.19 0.00 0.08 0.09 0.00 13 14 15 A A A Frequencies -- 475.5783 507.7543 533.3811 Red. masses -- 3.6829 3.4538 4.2605 Frc consts -- 0.4908 0.5246 0.7141 IR Inten -- 2.6147 0.2636 13.5854 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.04 0.00 -0.00 0.00 -0.01 0.03 0.20 -0.00 2 6 -0.19 -0.02 -0.00 -0.00 -0.00 0.25 -0.03 0.11 0.00 3 6 -0.17 -0.11 -0.00 -0.00 -0.00 0.02 0.08 -0.13 -0.00 4 6 -0.06 -0.15 0.00 -0.00 -0.00 -0.22 -0.04 -0.17 0.00 5 6 0.05 0.00 -0.00 0.00 -0.00 0.24 -0.06 -0.17 0.00 6 6 -0.02 0.14 0.00 0.00 -0.00 -0.13 -0.15 0.04 -0.00 7 6 -0.13 0.11 0.00 0.00 -0.00 -0.18 -0.09 0.07 0.00 8 35 0.02 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 -0.00 9 1 0.03 0.22 0.00 0.00 0.00 -0.16 -0.10 0.12 -0.00 10 1 0.21 -0.00 -0.00 0.00 -0.00 0.59 0.08 -0.18 0.00 11 1 0.01 -0.28 0.00 -0.00 -0.00 -0.43 -0.11 -0.05 0.00 12 7 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.15 -0.09 -0.00 13 6 -0.04 0.02 -0.00 -0.00 0.00 0.02 0.13 0.07 0.00 14 6 0.01 0.09 -0.00 -0.00 0.00 -0.00 -0.01 -0.13 -0.00 15 1 -0.00 0.19 0.00 -0.02 0.03 -0.01 0.01 -0.38 -0.01 16 1 -0.00 0.19 -0.00 0.02 -0.03 -0.01 0.01 -0.38 0.01 17 1 0.14 0.02 0.00 0.00 0.00 -0.03 -0.34 0.04 -0.00 18 8 0.17 -0.05 0.00 0.00 -0.00 -0.00 -0.09 0.15 -0.00 19 1 0.05 -0.02 -0.00 0.00 0.00 0.11 0.24 -0.11 0.00 20 1 0.29 -0.42 0.00 -0.00 -0.00 -0.16 0.08 0.07 0.00 21 1 0.32 0.15 0.00 0.02 0.27 -0.13 0.09 0.26 0.00 22 1 0.32 0.15 -0.00 -0.02 -0.27 -0.13 0.09 0.26 -0.00 16 17 18 A A A Frequencies -- 550.7552 575.1871 580.9415 Red. masses -- 1.5341 3.0224 5.0552 Frc consts -- 0.2742 0.5891 1.0052 IR Inten -- 68.3281 32.6653 29.8749 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 -0.02 0.28 -0.00 2 6 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.02 0.13 -0.00 3 6 -0.00 0.00 -0.10 0.00 0.00 0.26 0.03 0.03 -0.00 4 6 0.00 0.00 0.02 0.00 -0.00 0.01 0.13 -0.04 -0.00 5 6 0.00 0.00 0.02 -0.00 -0.00 -0.09 0.01 -0.26 0.00 6 6 0.00 -0.00 -0.05 0.00 -0.00 0.14 -0.00 -0.21 -0.00 7 6 0.00 -0.00 0.10 -0.00 -0.00 -0.25 -0.08 -0.13 0.00 8 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.01 -0.00 9 1 0.00 -0.00 -0.15 0.00 -0.00 0.43 0.06 -0.12 -0.00 10 1 -0.00 0.00 0.06 -0.00 -0.00 -0.22 -0.11 -0.26 0.00 11 1 0.00 0.00 0.12 0.00 0.00 -0.20 0.09 0.04 0.00 12 7 -0.00 -0.00 -0.09 -0.00 -0.00 -0.15 -0.09 -0.02 0.00 13 6 -0.00 -0.00 0.13 -0.00 0.00 -0.02 -0.13 -0.00 -0.00 14 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.12 0.17 -0.00 15 1 -0.13 0.18 -0.08 0.01 -0.01 0.00 -0.13 0.35 0.01 16 1 0.13 -0.18 -0.08 -0.01 0.01 0.00 -0.13 0.35 -0.01 17 1 0.00 0.00 -0.17 0.00 0.00 -0.01 0.10 0.07 0.00 18 8 0.00 -0.00 -0.02 0.00 -0.00 0.02 0.14 -0.09 0.00 19 1 -0.00 0.00 0.88 0.00 0.00 0.74 -0.08 -0.02 -0.00 20 1 -0.00 -0.00 0.04 0.00 0.00 0.07 -0.04 0.35 -0.00 21 1 -0.01 0.01 -0.01 -0.01 -0.04 0.02 -0.06 0.23 -0.00 22 1 0.01 -0.01 -0.01 0.01 0.04 0.02 -0.06 0.23 0.00 19 20 21 A A A Frequencies -- 635.3331 700.7588 725.6718 Red. masses -- 2.1703 5.8111 2.2956 Frc consts -- 0.5162 1.6813 0.7122 IR Inten -- 5.3370 15.3637 19.1429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.03 -0.03 0.00 0.00 -0.00 -0.03 2 6 -0.00 0.00 0.02 0.22 -0.01 0.00 0.00 0.00 -0.18 3 6 -0.00 0.00 0.05 0.18 -0.12 -0.00 0.00 -0.00 0.19 4 6 0.00 -0.00 0.02 -0.13 -0.07 0.00 -0.00 -0.00 -0.07 5 6 0.00 -0.00 -0.02 -0.10 0.08 -0.00 -0.00 -0.00 0.15 6 6 0.00 -0.00 0.04 -0.13 0.16 0.00 -0.00 0.00 -0.06 7 6 -0.00 -0.00 -0.06 0.25 0.13 -0.00 -0.00 0.00 0.12 8 35 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 9 1 0.00 0.00 0.06 -0.24 -0.00 0.00 0.00 0.00 -0.57 10 1 0.00 -0.00 -0.12 0.12 0.07 -0.00 0.00 -0.00 -0.25 11 1 0.00 -0.00 -0.09 -0.20 0.07 0.00 -0.00 0.00 -0.59 12 7 -0.00 0.00 -0.07 0.07 -0.20 0.00 -0.00 0.00 -0.02 13 6 -0.00 -0.00 0.27 -0.06 -0.01 0.00 -0.00 -0.00 0.01 14 6 0.00 -0.00 0.02 -0.22 0.21 -0.00 -0.00 0.00 -0.00 15 1 -0.26 0.31 -0.14 -0.23 0.29 0.01 -0.00 -0.00 -0.00 16 1 0.26 -0.31 -0.14 -0.23 0.29 -0.01 0.00 0.00 -0.00 17 1 -0.00 0.00 -0.21 -0.14 0.17 -0.00 -0.00 0.00 0.00 18 8 -0.00 0.00 -0.12 0.10 -0.08 -0.00 0.00 -0.00 -0.00 19 1 -0.00 -0.00 -0.68 0.10 -0.21 -0.00 0.00 0.00 -0.01 20 1 -0.00 0.00 -0.04 -0.05 0.21 -0.00 0.00 0.00 0.11 21 1 0.01 -0.01 0.01 -0.06 -0.13 -0.01 -0.01 -0.24 0.08 22 1 -0.01 0.01 0.01 -0.06 -0.13 0.01 0.01 0.24 0.08 22 23 24 A A A Frequencies -- 794.4819 802.8713 856.4362 Red. masses -- 1.6280 4.7955 4.4879 Frc consts -- 0.6054 1.8213 1.9395 IR Inten -- 68.9245 1.9596 28.5872 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.01 0.27 0.00 0.04 -0.03 -0.00 2 6 0.00 0.00 -0.06 0.05 -0.06 -0.00 0.13 0.00 0.00 3 6 0.00 -0.00 0.13 -0.14 -0.09 0.00 0.01 0.03 -0.00 4 6 -0.00 -0.00 -0.08 -0.25 -0.15 0.00 -0.03 -0.16 -0.00 5 6 -0.00 -0.00 -0.05 0.01 0.20 0.00 0.03 -0.24 -0.00 6 6 -0.00 0.00 -0.12 0.20 -0.10 -0.00 -0.11 0.11 0.00 7 6 -0.00 0.00 0.10 0.20 -0.08 0.00 0.15 0.10 -0.00 8 35 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 9 1 -0.00 0.00 0.58 0.04 -0.37 0.00 -0.06 0.19 -0.00 10 1 0.00 -0.00 0.70 0.08 0.19 0.00 0.33 -0.26 -0.00 11 1 0.00 -0.00 0.32 -0.12 -0.42 0.00 -0.06 -0.14 0.00 12 7 0.00 0.00 -0.03 -0.04 0.05 0.00 -0.06 0.32 0.00 13 6 -0.00 -0.00 0.01 -0.01 0.02 -0.00 -0.07 -0.02 -0.00 14 6 -0.00 0.00 0.00 0.05 -0.06 0.00 0.05 -0.09 0.00 15 1 -0.01 0.01 -0.00 0.05 -0.05 0.00 0.04 0.13 0.02 16 1 0.01 -0.01 -0.00 0.05 -0.05 -0.00 0.04 0.13 -0.02 17 1 -0.00 0.00 -0.00 0.08 -0.07 0.00 0.32 -0.22 0.00 18 8 -0.00 -0.00 -0.01 -0.00 0.02 0.00 -0.07 -0.05 0.00 19 1 0.00 -0.00 -0.06 0.02 0.04 0.00 -0.15 0.34 0.00 20 1 0.00 0.00 0.04 -0.01 0.33 0.00 -0.06 0.25 -0.00 21 1 -0.00 -0.09 0.03 0.00 0.28 -0.00 -0.10 -0.17 -0.01 22 1 0.00 0.09 0.03 0.00 0.28 0.00 -0.10 -0.17 0.01 25 26 27 A A A Frequencies -- 916.6234 966.9507 991.9946 Red. masses -- 1.3757 4.6523 1.3147 Frc consts -- 0.6810 2.5628 0.7622 IR Inten -- 3.1571 10.9593 2.6623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.10 0.02 0.00 -0.00 0.00 -0.01 2 6 0.00 0.00 -0.00 -0.08 -0.02 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.06 0.09 -0.00 -0.00 0.00 0.00 -0.02 4 6 -0.00 0.00 -0.12 -0.07 -0.05 0.00 0.00 -0.00 0.09 5 6 0.00 -0.00 -0.03 0.00 0.05 0.00 -0.00 0.00 -0.12 6 6 -0.00 -0.00 0.12 0.07 -0.02 -0.00 0.00 0.00 0.06 7 6 -0.00 0.00 -0.03 -0.09 -0.04 -0.00 0.00 -0.00 -0.00 8 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 0.00 0.00 -0.67 0.10 0.02 0.00 -0.00 -0.00 -0.36 10 1 0.00 -0.00 0.20 0.02 0.05 -0.00 0.00 0.00 0.72 11 1 0.00 -0.00 0.69 -0.05 -0.08 0.00 -0.00 -0.00 -0.56 12 7 -0.00 0.00 -0.01 0.27 0.21 -0.00 0.00 -0.00 0.01 13 6 -0.00 -0.00 0.01 0.13 -0.16 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.15 0.13 -0.00 -0.00 0.00 0.00 15 1 0.00 -0.00 0.00 -0.16 0.27 0.01 -0.00 0.00 -0.00 16 1 -0.00 0.00 0.00 -0.16 0.27 -0.01 0.00 -0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.09 0.11 -0.00 -0.00 0.00 -0.01 18 8 -0.00 -0.00 -0.00 -0.13 -0.17 -0.00 -0.00 -0.00 0.00 19 1 0.00 -0.00 -0.03 0.21 0.23 0.00 -0.00 0.00 0.01 20 1 0.00 0.00 0.01 0.07 -0.44 0.00 0.00 0.00 0.03 21 1 0.00 -0.01 0.00 0.17 0.24 0.04 0.00 -0.06 0.02 22 1 -0.00 0.01 0.00 0.17 0.24 -0.04 -0.00 0.06 0.02 28 29 30 A A A Frequencies -- 1012.1803 1028.1357 1053.6675 Red. masses -- 1.7609 1.6400 1.6975 Frc consts -- 1.0629 1.0214 1.1104 IR Inten -- 78.9526 90.4531 11.4596 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.02 2 6 0.04 0.02 -0.00 0.01 0.01 0.00 0.00 0.00 -0.02 3 6 -0.03 -0.00 0.00 0.03 -0.03 0.00 0.00 -0.00 -0.01 4 6 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.04 0.05 -0.00 0.00 0.05 0.00 -0.00 0.00 -0.00 6 6 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 -0.17 -0.05 -0.00 -0.08 -0.03 -0.00 -0.00 -0.00 0.00 8 35 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 9 1 0.08 0.14 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 10 1 0.12 0.05 0.00 -0.01 0.06 0.00 -0.00 0.00 0.01 11 1 -0.00 -0.14 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.03 12 7 0.03 0.01 -0.00 0.07 -0.02 0.00 0.00 -0.00 -0.02 13 6 0.03 -0.03 0.00 -0.06 0.04 -0.00 -0.00 0.00 0.18 14 6 -0.00 0.05 -0.00 -0.09 -0.15 0.00 -0.00 -0.00 -0.17 15 1 -0.01 -0.05 -0.02 -0.04 0.38 0.08 0.47 -0.37 0.16 16 1 -0.01 -0.05 0.02 -0.04 0.38 -0.08 -0.47 0.37 0.16 17 1 -0.15 0.12 0.00 0.59 -0.48 -0.00 0.00 -0.00 0.37 18 8 -0.02 -0.03 -0.00 0.01 0.07 0.00 0.00 0.00 -0.03 19 1 -0.02 0.02 0.00 0.21 -0.04 -0.00 0.00 -0.00 0.01 20 1 -0.11 0.65 -0.00 -0.02 0.07 -0.00 -0.00 -0.00 -0.04 21 1 -0.26 -0.36 -0.05 -0.03 -0.04 -0.00 -0.01 0.08 -0.02 22 1 -0.26 -0.36 0.05 -0.03 -0.04 0.00 0.01 -0.08 -0.02 31 32 33 A A A Frequencies -- 1057.1414 1096.5849 1156.4496 Red. masses -- 1.5020 2.1705 1.9543 Frc consts -- 0.9890 1.5378 1.5399 IR Inten -- 2.5254 18.2563 13.7866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.16 -0.01 -0.05 -0.00 -0.06 -0.02 -0.00 2 6 -0.00 0.00 -0.14 0.01 0.07 0.00 0.07 0.06 -0.00 3 6 0.00 0.00 0.03 0.04 0.03 -0.00 0.14 0.02 -0.00 4 6 0.00 -0.00 0.00 -0.19 0.01 0.00 -0.05 -0.05 0.00 5 6 -0.00 -0.00 -0.01 -0.01 -0.11 -0.00 0.06 0.08 -0.00 6 6 0.00 0.00 0.01 0.20 -0.02 -0.00 -0.04 0.00 0.00 7 6 0.00 0.00 0.02 -0.02 0.05 -0.00 -0.10 -0.12 -0.00 8 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 -0.00 -0.00 -0.05 0.47 0.38 0.00 -0.17 -0.18 -0.00 10 1 -0.00 -0.00 0.06 -0.04 -0.12 0.00 0.80 0.05 -0.00 11 1 -0.00 0.00 -0.07 -0.47 0.53 0.00 -0.15 0.14 0.00 12 7 -0.00 -0.00 -0.00 -0.02 -0.04 0.00 -0.06 0.01 0.00 13 6 -0.00 0.00 -0.02 -0.01 0.02 -0.00 -0.06 0.03 -0.00 14 6 0.00 0.00 0.02 -0.00 -0.01 0.00 0.04 -0.00 0.00 15 1 -0.05 0.04 -0.02 0.01 0.01 0.01 0.03 -0.10 -0.02 16 1 0.05 -0.04 -0.02 0.01 0.01 -0.01 0.03 -0.10 0.02 17 1 -0.00 0.00 -0.04 0.03 -0.03 -0.00 -0.03 0.03 0.00 18 8 0.00 0.00 0.00 0.02 0.01 0.00 0.02 0.01 0.00 19 1 -0.00 0.00 -0.01 -0.07 -0.03 -0.00 -0.17 0.03 0.00 20 1 -0.00 -0.00 -0.33 0.01 -0.10 0.00 0.04 -0.30 0.00 21 1 -0.07 0.61 -0.18 0.00 -0.04 0.00 0.09 0.06 0.04 22 1 0.07 -0.61 -0.18 0.00 -0.04 -0.00 0.09 0.06 -0.04 34 35 36 A A A Frequencies -- 1198.5989 1219.2660 1252.3285 Red. masses -- 1.7328 2.2772 2.6418 Frc consts -- 1.4667 1.9945 2.4411 IR Inten -- 20.0249 7.3287 148.5483 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.00 -0.02 0.09 0.00 -0.01 0.00 -0.00 2 6 -0.07 -0.15 0.00 0.03 -0.20 0.00 -0.02 -0.01 -0.00 3 6 -0.09 -0.01 0.00 0.08 -0.03 -0.00 -0.02 0.16 0.00 4 6 0.01 0.10 0.00 0.04 0.00 -0.00 -0.02 -0.04 -0.00 5 6 0.06 -0.05 -0.00 -0.05 0.02 0.00 -0.04 -0.03 0.00 6 6 -0.04 0.02 0.00 -0.03 0.13 0.00 -0.01 0.06 0.00 7 6 0.03 -0.00 -0.00 -0.02 -0.16 -0.00 0.05 -0.11 0.00 8 35 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.14 -0.14 -0.00 0.37 0.79 0.00 0.11 0.26 -0.00 10 1 0.59 -0.08 -0.00 -0.21 0.04 -0.00 0.23 -0.04 -0.00 11 1 -0.26 0.63 -0.00 -0.00 0.09 0.00 0.13 -0.36 0.00 12 7 0.02 -0.01 -0.00 -0.02 0.02 0.00 -0.08 -0.08 -0.00 13 6 0.06 -0.01 0.00 -0.08 0.03 -0.00 0.24 -0.08 0.00 14 6 -0.03 0.00 -0.00 0.04 0.00 -0.00 -0.09 -0.02 -0.00 15 1 -0.02 0.07 0.02 0.02 -0.11 -0.02 -0.01 0.31 0.08 16 1 -0.02 0.07 -0.02 0.02 -0.11 0.02 -0.01 0.31 -0.08 17 1 0.02 -0.02 -0.00 -0.02 0.02 0.00 0.02 -0.05 -0.00 18 8 -0.01 -0.01 -0.00 0.01 -0.01 0.00 0.00 0.09 0.00 19 1 0.11 -0.03 -0.00 0.05 0.01 0.00 -0.60 -0.00 -0.00 20 1 -0.03 0.22 -0.00 -0.01 0.06 0.00 0.01 -0.05 0.00 21 1 -0.03 0.05 -0.02 0.05 0.14 0.01 -0.01 0.02 -0.01 22 1 -0.03 0.05 0.02 0.05 0.14 -0.01 -0.01 0.02 0.01 37 38 39 A A A Frequencies -- 1283.6847 1319.8359 1398.3980 Red. masses -- 2.6104 4.4715 1.2153 Frc consts -- 2.5344 4.5893 1.4002 IR Inten -- 141.3478 245.6252 46.9104 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.00 0.05 -0.04 -0.00 -0.00 0.00 0.00 2 6 -0.19 -0.02 0.00 -0.23 0.05 0.00 0.00 0.00 -0.00 3 6 0.20 -0.09 -0.00 0.00 0.29 0.00 0.00 -0.00 -0.00 4 6 0.09 -0.12 -0.00 0.02 -0.10 -0.00 -0.00 -0.00 0.00 5 6 -0.07 0.06 0.00 -0.15 -0.06 0.00 0.00 0.00 0.00 6 6 0.08 0.06 0.00 0.10 0.12 0.00 -0.00 -0.00 0.00 7 6 0.01 -0.00 0.00 0.12 -0.12 0.00 -0.00 0.00 -0.00 8 35 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 -0.22 -0.42 -0.00 -0.09 -0.20 -0.00 0.00 0.00 0.00 10 1 -0.35 0.07 -0.00 0.44 -0.09 -0.00 -0.01 0.00 0.00 11 1 -0.20 0.45 0.00 0.06 -0.20 0.00 0.00 -0.01 0.00 12 7 -0.10 0.06 0.00 0.18 -0.07 -0.00 -0.01 0.00 0.00 13 6 0.06 0.00 0.00 -0.20 0.03 -0.00 0.02 -0.00 -0.00 14 6 -0.00 -0.01 0.00 0.03 0.02 -0.00 -0.11 0.08 -0.00 15 1 0.02 0.07 0.02 -0.02 -0.23 -0.05 0.44 -0.32 0.34 16 1 0.02 0.07 -0.02 -0.02 -0.23 0.05 0.44 -0.32 -0.34 17 1 -0.01 -0.00 -0.00 0.09 -0.03 0.00 0.37 -0.16 0.00 18 8 -0.00 0.01 0.00 0.02 -0.02 -0.00 -0.01 -0.01 0.00 19 1 -0.37 0.10 0.00 0.40 -0.10 -0.00 -0.00 0.00 0.00 20 1 0.01 0.17 -0.00 -0.05 0.23 -0.00 0.00 -0.00 -0.00 21 1 -0.15 -0.11 -0.06 -0.13 -0.01 -0.10 0.00 -0.01 0.01 22 1 -0.15 -0.11 0.06 -0.13 -0.01 0.10 0.00 -0.01 -0.01 40 41 42 A A A Frequencies -- 1413.0258 1451.4615 1464.6740 Red. masses -- 1.2641 2.6298 1.0435 Frc consts -- 1.4871 3.2643 1.3190 IR Inten -- 9.0224 127.5224 12.4317 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 -0.00 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 2 6 0.01 0.03 -0.00 0.00 0.21 0.00 0.00 0.00 -0.00 3 6 0.00 -0.02 -0.00 -0.14 -0.06 -0.00 -0.00 -0.00 0.00 4 6 0.00 -0.01 0.00 0.10 -0.10 -0.00 0.00 -0.00 -0.00 5 6 0.01 0.01 0.00 -0.03 0.07 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 -0.04 0.02 0.00 -0.00 0.00 0.00 7 6 -0.00 -0.01 0.00 0.11 -0.16 0.00 0.00 -0.00 -0.00 8 35 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 1 0.02 0.03 0.00 0.12 0.29 0.00 0.00 0.00 -0.00 10 1 -0.02 0.02 0.00 -0.04 0.09 -0.00 -0.00 0.00 -0.00 11 1 -0.02 0.04 -0.00 -0.19 0.47 0.00 -0.00 0.00 0.00 12 7 -0.02 0.01 0.00 -0.06 0.02 0.00 -0.00 0.00 0.00 13 6 0.02 0.00 0.00 0.09 0.03 0.00 0.00 -0.00 -0.03 14 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.05 15 1 0.01 0.02 0.01 0.02 0.08 0.03 0.05 0.49 0.05 16 1 0.01 0.02 -0.01 0.02 0.08 -0.03 -0.05 -0.49 0.05 17 1 -0.01 0.00 -0.00 -0.07 0.03 -0.00 0.00 -0.00 0.71 18 8 -0.00 -0.00 0.00 -0.03 -0.04 -0.00 -0.00 0.00 0.00 19 1 0.02 0.00 0.00 0.57 -0.07 -0.00 0.00 -0.00 0.01 20 1 -0.20 0.46 0.00 -0.02 -0.03 -0.00 -0.00 -0.00 0.01 21 1 0.05 0.53 -0.27 0.11 -0.19 0.14 0.01 0.00 0.00 22 1 0.05 0.53 0.27 0.11 -0.19 -0.14 -0.01 -0.00 0.00 43 44 45 A A A Frequencies -- 1468.9959 1480.2816 1492.4050 Red. masses -- 1.7791 1.1185 1.0401 Frc consts -- 2.2621 1.4441 1.3648 IR Inten -- 88.1367 19.9188 11.4028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 2 6 0.10 -0.05 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.02 3 6 -0.06 0.09 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 4 6 -0.01 -0.07 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 5 6 0.07 -0.04 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 6 6 0.05 0.14 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 7 6 -0.08 -0.03 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 35 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 1 -0.31 -0.40 -0.00 0.01 0.04 0.00 0.00 0.00 -0.00 10 1 -0.44 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.00 0.00 11 1 -0.15 0.16 0.00 -0.02 0.04 0.00 0.00 -0.00 -0.00 12 7 0.01 -0.03 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.01 -0.01 0.00 0.05 -0.03 0.00 0.00 0.00 0.00 14 6 -0.00 0.01 0.00 -0.01 0.07 0.00 0.00 0.00 0.00 15 1 -0.02 -0.01 -0.02 -0.37 -0.31 -0.29 -0.00 -0.01 -0.00 16 1 -0.02 -0.01 0.02 -0.37 -0.31 0.29 0.00 0.01 -0.00 17 1 0.03 -0.01 -0.00 0.53 -0.22 -0.00 0.00 -0.00 -0.01 18 8 0.00 0.01 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 19 1 0.03 -0.03 -0.00 -0.06 0.01 0.00 0.00 -0.00 -0.03 20 1 -0.13 0.22 0.00 0.01 -0.03 -0.00 -0.00 0.00 0.70 21 1 0.36 -0.01 0.23 -0.03 0.01 -0.02 0.40 0.30 0.05 22 1 0.36 -0.01 -0.23 -0.03 0.01 0.02 -0.40 -0.30 0.05 46 47 48 A A A Frequencies -- 1495.7050 1553.0809 1601.3393 Red. masses -- 1.3621 1.9669 4.7106 Frc consts -- 1.7954 2.7952 7.1169 IR Inten -- 283.9790 355.4830 392.4821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.02 0.01 -0.00 0.02 0.00 -0.00 2 6 -0.06 -0.02 0.00 0.06 -0.02 -0.00 -0.21 -0.00 0.00 3 6 0.07 -0.03 -0.00 0.04 -0.02 -0.00 0.19 0.12 -0.00 4 6 0.00 0.05 -0.00 -0.03 0.08 0.00 -0.20 0.05 0.00 5 6 -0.09 0.00 0.00 -0.07 -0.07 0.00 0.36 -0.01 -0.00 6 6 0.03 -0.05 -0.00 0.10 0.11 0.00 -0.18 -0.05 0.00 7 6 -0.00 0.06 -0.00 -0.06 -0.03 0.00 0.10 -0.07 0.00 8 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 1 0.11 0.06 0.00 -0.13 -0.26 -0.00 -0.08 0.14 -0.00 10 1 0.30 -0.02 -0.00 0.08 -0.09 -0.00 -0.52 0.03 0.00 11 1 0.14 -0.20 0.00 0.15 -0.26 -0.00 -0.07 -0.25 -0.00 12 7 -0.06 0.01 0.00 -0.13 0.01 0.00 -0.08 -0.03 0.00 13 6 0.03 0.01 0.00 0.10 0.05 0.00 0.05 0.10 0.00 14 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 15 1 -0.04 -0.01 -0.03 -0.04 0.03 -0.02 -0.02 0.03 -0.01 16 1 -0.04 -0.01 0.03 -0.04 0.03 0.02 -0.02 0.03 0.01 17 1 0.05 -0.02 0.00 0.03 -0.02 0.00 0.01 -0.02 0.00 18 8 -0.01 -0.01 0.00 -0.02 -0.05 -0.00 -0.02 -0.06 -0.00 19 1 0.16 -0.02 0.00 0.70 -0.13 -0.00 0.50 -0.12 -0.00 20 1 -0.17 0.42 -0.00 0.09 -0.21 0.00 -0.03 0.13 0.00 21 1 0.42 -0.12 0.29 -0.23 0.07 -0.16 0.01 -0.08 0.03 22 1 0.42 -0.12 -0.29 -0.23 0.07 0.16 0.01 -0.08 -0.03 49 50 51 A A A Frequencies -- 1632.2434 1699.1339 3018.7639 Red. masses -- 4.7930 5.0474 1.0438 Frc consts -- 7.5237 8.5856 5.6042 IR Inten -- 52.2061 392.1133 29.2535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.00 -0.01 -0.00 0.00 0.03 -0.05 0.00 2 6 0.08 -0.18 -0.00 0.03 -0.01 -0.00 0.00 -0.00 0.00 3 6 0.02 0.28 -0.00 -0.06 0.01 0.00 0.00 -0.00 -0.00 4 6 0.10 -0.27 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.05 0.12 0.00 -0.04 -0.01 0.00 0.00 -0.00 -0.00 6 6 -0.05 -0.20 -0.00 0.02 0.01 0.00 0.00 -0.00 -0.00 7 6 -0.08 0.23 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 8 35 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.19 0.16 0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 10 1 0.05 0.13 -0.00 0.05 -0.01 0.00 0.00 0.00 -0.00 11 1 -0.20 0.28 0.00 0.05 -0.05 0.00 0.00 -0.00 0.00 12 7 -0.09 -0.03 0.00 0.08 -0.07 0.00 -0.00 -0.00 -0.00 13 6 0.07 0.04 0.00 0.10 0.48 -0.00 0.00 0.00 0.00 14 6 -0.01 -0.00 -0.00 -0.00 -0.04 0.00 -0.00 0.00 -0.00 15 1 -0.02 0.03 -0.01 -0.07 0.02 -0.05 0.00 0.00 -0.00 16 1 -0.02 0.03 0.01 -0.07 0.02 0.05 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.18 -0.12 0.00 -0.00 -0.00 -0.00 18 8 -0.02 -0.03 -0.00 -0.08 -0.27 0.00 -0.00 -0.00 0.00 19 1 0.60 -0.14 -0.00 -0.76 0.08 -0.00 -0.00 0.00 -0.00 20 1 0.06 -0.15 0.00 -0.01 0.01 -0.00 0.23 0.07 -0.00 21 1 -0.13 0.06 -0.09 0.04 0.02 0.01 -0.31 0.25 0.56 22 1 -0.13 0.06 0.09 0.04 0.02 -0.01 -0.31 0.25 -0.56 52 53 54 A A A Frequencies -- 3047.0880 3061.3578 3111.3682 Red. masses -- 1.0349 1.1007 1.1008 Frc consts -- 5.6612 6.0778 6.2787 IR Inten -- 6.8706 17.8476 5.8696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.09 -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 35 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 6 0.04 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.09 15 1 -0.34 -0.05 0.48 0.00 -0.00 -0.00 -0.42 -0.06 0.56 16 1 -0.34 -0.05 -0.48 -0.00 0.00 -0.00 0.42 0.06 0.56 17 1 0.25 0.48 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 18 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 1 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.00 21 1 -0.00 0.00 0.00 -0.33 0.26 0.56 -0.00 0.00 0.00 22 1 -0.00 0.00 -0.00 0.33 -0.26 0.56 0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 3125.1946 3149.9892 3180.2590 Red. masses -- 1.1046 1.0926 1.0894 Frc consts -- 6.3564 6.3875 6.4920 IR Inten -- 22.2758 5.1104 11.0174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.09 -0.02 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 -0.08 -0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 7 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 35 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 -0.01 0.00 0.00 0.22 -0.14 0.00 10 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 0.96 0.00 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.04 0.00 12 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.07 -0.07 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 15 1 0.21 0.02 -0.32 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 0.21 0.02 0.32 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 1 0.37 0.75 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 0.00 0.00 -0.00 0.92 0.32 -0.00 0.00 0.00 -0.00 21 1 0.00 -0.00 -0.00 0.06 -0.06 -0.13 0.00 -0.00 -0.00 22 1 0.00 -0.00 0.00 0.06 -0.06 0.13 0.00 -0.00 0.00 58 59 60 A A A Frequencies -- 3206.8807 3250.1311 3635.8899 Red. masses -- 1.0939 1.0918 1.0765 Frc consts -- 6.6280 6.7954 8.3843 IR Inten -- 3.1044 10.3347 82.6570 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 -0.08 -0.04 0.00 -0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 6 6 -0.07 0.05 -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 35 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.81 -0.51 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 10 1 -0.02 -0.26 -0.00 0.00 0.08 0.00 0.00 0.00 -0.00 11 1 0.03 0.01 -0.00 0.88 0.45 -0.00 -0.00 -0.00 0.00 12 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.07 0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -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 0.01 0.01 0.00 18 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.16 0.98 -0.00 20 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 35 and mass 78.91834 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 226.99458 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1052.242292 5776.024660 6805.835733 X 0.999631 -0.027163 0.000000 Y 0.027163 0.999631 -0.000001 Z -0.000000 0.000001 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08231 0.01500 0.01273 Rotational constants (GHZ): 1.71514 0.31245 0.26518 Zero-point vibrational energy 451625.3 (Joules/Mol) 107.94104 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.41 67.53 107.46 184.43 193.47 (Kelvin) 262.38 307.42 307.47 404.84 430.40 464.55 513.71 684.25 730.55 767.42 792.41 827.57 835.85 914.10 1008.24 1044.08 1143.08 1155.15 1232.22 1318.82 1391.23 1427.26 1456.30 1479.26 1515.99 1520.99 1577.74 1663.87 1724.52 1754.25 1801.82 1846.94 1898.95 2011.98 2033.03 2088.33 2107.34 2113.56 2129.80 2147.24 2151.99 2234.54 2303.97 2348.43 2444.67 4343.33 4384.08 4404.61 4476.56 4496.46 4532.13 4575.68 4613.99 4676.21 5231.23 Zero-point correction= 0.172015 (Hartree/Particle) Thermal correction to Energy= 0.184207 Thermal correction to Enthalpy= 0.185151 Thermal correction to Gibbs Free Energy= 0.131269 Sum of electronic and zero-point Energies= -3053.104025 Sum of electronic and thermal Energies= -3053.091834 Sum of electronic and thermal Enthalpies= -3053.090890 Sum of electronic and thermal Free Energies= -3053.144772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.591 44.169 113.404 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.162 Rotational 0.889 2.981 32.092 Vibrational 113.814 38.207 39.151 Vibration 1 0.593 1.985 6.525 Vibration 2 0.595 1.979 4.943 Vibration 3 0.599 1.966 4.026 Vibration 4 0.611 1.925 2.973 Vibration 5 0.613 1.919 2.881 Vibration 6 0.630 1.864 2.304 Vibration 7 0.644 1.820 2.012 Vibration 8 0.644 1.820 2.012 Vibration 9 0.681 1.708 1.525 Vibration 10 0.692 1.675 1.422 Vibration 11 0.708 1.630 1.295 Vibration 12 0.732 1.561 1.135 Vibration 13 0.832 1.304 0.722 Vibration 14 0.863 1.233 0.639 Vibration 15 0.888 1.176 0.580 Vibration 16 0.906 1.138 0.543 Vibration 17 0.932 1.085 0.494 Vibration 18 0.938 1.073 0.484 Q Log10(Q) Ln(Q) Total Bot 0.417486D-60 -60.379358 -139.028610 Total V=0 0.552046D+19 18.741976 43.154993 Vib (Bot) 0.134898D-74 -74.869994 -172.394532 Vib (Bot) 1 0.980048D+01 0.991247 2.282431 Vib (Bot) 2 0.440594D+01 0.644038 1.482953 Vib (Bot) 3 0.275952D+01 0.440833 1.015056 Vib (Bot) 4 0.159108D+01 0.201691 0.464410 Vib (Bot) 5 0.151437D+01 0.180231 0.414997 Vib (Bot) 6 0.110047D+01 0.041577 0.095735 Vib (Bot) 7 0.928177D+00 -0.032369 -0.074533 Vib (Bot) 8 0.928020D+00 -0.032443 -0.074702 Vib (Bot) 9 0.682790D+00 -0.165713 -0.381567 Vib (Bot) 10 0.636038D+00 -0.196517 -0.452497 Vib (Bot) 11 0.581200D+00 -0.235674 -0.542660 Vib (Bot) 12 0.514360D+00 -0.288732 -0.664831 Vib (Bot) 13 0.353000D+00 -0.452225 -1.041287 Vib (Bot) 14 0.321451D+00 -0.492885 -1.134909 Vib (Bot) 15 0.298894D+00 -0.524482 -1.207666 Vib (Bot) 16 0.284733D+00 -0.545561 -1.256202 Vib (Bot) 17 0.266202D+00 -0.574789 -1.323501 Vib (Bot) 18 0.262054D+00 -0.581609 -1.339204 Vib (V=0) 0.178377D+05 4.251340 9.789071 Vib (V=0) 1 0.103132D+02 1.013394 2.333427 Vib (V=0) 2 0.493422D+01 0.693218 1.596194 Vib (V=0) 3 0.330445D+01 0.519099 1.195270 Vib (V=0) 4 0.216779D+01 0.336017 0.773708 Vib (V=0) 5 0.209477D+01 0.321137 0.739446 Vib (V=0) 6 0.170873D+01 0.232674 0.535751 Vib (V=0) 7 0.155428D+01 0.191530 0.441014 Vib (V=0) 8 0.155414D+01 0.191492 0.440926 Vib (V=0) 9 0.134629D+01 0.129138 0.297351 Vib (V=0) 10 0.130904D+01 0.116953 0.269293 Vib (V=0) 11 0.126668D+01 0.102666 0.236397 Vib (V=0) 12 0.121733D+01 0.085409 0.196662 Vib (V=0) 13 0.111205D+01 0.046126 0.106208 Vib (V=0) 14 0.109442D+01 0.039183 0.090221 Vib (V=0) 15 0.108253D+01 0.034439 0.079298 Vib (V=0) 16 0.107539D+01 0.031566 0.072683 Vib (V=0) 17 0.106645D+01 0.027940 0.064333 Vib (V=0) 18 0.106451D+01 0.027150 0.062515 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.134424D+09 8.128477 18.716510 Rotational 0.230228D+07 6.362159 14.649412 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001328 -0.000001037 0.000000614 2 6 -0.000002455 0.000000270 0.000000933 3 6 0.000002856 0.000003575 -0.000000757 4 6 0.000000142 -0.000000108 0.000000859 5 6 0.000000507 -0.000000298 0.000000179 6 6 0.000000060 0.000000259 0.000000348 7 6 0.000001419 -0.000000890 -0.000000600 8 35 0.000001130 -0.000000216 -0.000000328 9 1 0.000000315 -0.000000024 0.000000424 10 1 0.000000517 -0.000000054 0.000000159 11 1 -0.000000306 0.000000091 -0.000000075 12 7 -0.000005642 -0.000005964 -0.000001504 13 6 0.000004372 0.000002928 0.000006006 14 6 0.000000158 -0.000000362 -0.000000425 15 1 0.000000096 -0.000000088 -0.000000267 16 1 0.000000052 0.000000153 -0.000000656 17 1 -0.000000107 -0.000000320 -0.000000902 18 8 0.000000154 -0.000000751 -0.000005628 19 1 0.000000699 0.000001776 0.000001013 20 1 -0.000001119 0.000001015 0.000000246 21 1 -0.000000904 0.000000095 -0.000000080 22 1 -0.000000617 -0.000000050 0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006006 RMS 0.000001802 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005360 RMS 0.000001255 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 --- 0.00028 0.00065 0.00231 0.00646 0.01377 Eigenvalues --- 0.01387 0.01630 0.01782 0.02040 0.02256 Eigenvalues --- 0.02337 0.02705 0.02842 0.02944 0.03982 Eigenvalues --- 0.05243 0.05670 0.05705 0.05932 0.10834 Eigenvalues --- 0.11719 0.11865 0.12117 0.12280 0.13241 Eigenvalues --- 0.13394 0.13870 0.14564 0.14624 0.14747 Eigenvalues --- 0.17863 0.19225 0.19546 0.20902 0.22076 Eigenvalues --- 0.22570 0.23205 0.24324 0.29259 0.30206 Eigenvalues --- 0.32609 0.33216 0.33685 0.33809 0.34184 Eigenvalues --- 0.34512 0.34722 0.35477 0.35823 0.36296 Eigenvalues --- 0.37211 0.39883 0.42864 0.44941 0.45911 Eigenvalues --- 0.47188 0.50244 0.51324 0.58722 0.76270 Angle between quadratic step and forces= 78.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84695 -0.00000 0.00000 -0.00000 -0.00000 2.84695 R2 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R3 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 R4 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 R5 2.67962 0.00000 0.00000 0.00001 0.00001 2.67962 R6 2.63416 -0.00000 0.00000 -0.00001 -0.00001 2.63415 R7 2.63925 0.00000 0.00000 0.00000 0.00000 2.63926 R8 2.66428 0.00000 0.00000 -0.00000 -0.00000 2.66428 R9 2.62330 0.00000 0.00000 0.00000 0.00000 2.62330 R10 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R11 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R12 2.04665 -0.00000 0.00000 -0.00000 -0.00000 2.04665 R13 2.62558 -0.00000 0.00000 -0.00000 -0.00000 2.62558 R14 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R15 3.65632 -0.00000 0.00000 -0.00000 -0.00000 3.65632 R16 2.59108 0.00001 0.00000 0.00001 0.00001 2.59109 R17 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90317 R18 2.86047 0.00000 0.00000 0.00000 0.00000 2.86047 R19 2.31573 -0.00001 0.00000 -0.00001 -0.00001 2.31572 R20 2.06197 0.00000 0.00000 0.00000 0.00000 2.06197 R21 2.06197 -0.00000 0.00000 -0.00000 -0.00000 2.06197 R22 2.05865 0.00000 0.00000 0.00000 0.00000 2.05865 A1 1.94514 -0.00000 0.00000 -0.00000 -0.00000 1.94514 A2 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A3 1.94366 -0.00000 0.00000 0.00000 0.00000 1.94366 A4 1.87311 -0.00000 0.00000 -0.00001 -0.00001 1.87310 A5 1.87309 0.00000 0.00000 0.00001 0.00001 1.87310 A6 1.88167 0.00000 0.00000 0.00000 0.00000 1.88167 A7 2.09392 0.00000 0.00000 0.00001 0.00001 2.09393 A8 2.15441 -0.00000 0.00000 -0.00001 -0.00001 2.15440 A9 2.03485 0.00000 0.00000 0.00000 0.00000 2.03486 A10 2.11128 -0.00000 0.00000 -0.00001 -0.00001 2.11127 A11 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 A12 2.13078 0.00000 0.00000 0.00000 0.00000 2.13078 A13 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A14 2.08225 0.00000 0.00000 0.00000 0.00000 2.08226 A15 2.10896 -0.00000 0.00000 -0.00000 -0.00000 2.10896 A16 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A17 2.08766 -0.00000 0.00000 -0.00000 -0.00000 2.08766 A18 2.08813 -0.00000 0.00000 -0.00000 -0.00000 2.08813 A19 2.06986 -0.00000 0.00000 -0.00000 -0.00000 2.06985 A20 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A21 2.10369 0.00000 0.00000 0.00000 0.00000 2.10369 A22 2.15101 0.00000 0.00000 0.00000 0.00000 2.15102 A23 2.10940 -0.00000 0.00000 -0.00001 -0.00001 2.10940 A24 2.02277 0.00000 0.00000 0.00000 0.00000 2.02277 A25 2.26792 0.00000 0.00000 0.00000 0.00000 2.26793 A26 2.01496 0.00000 0.00000 0.00001 0.00001 2.01497 A27 2.00030 -0.00000 0.00000 -0.00001 -0.00001 2.00029 A28 2.00212 0.00000 0.00000 0.00000 0.00000 2.00212 A29 2.16503 0.00000 0.00000 0.00000 0.00000 2.16504 A30 2.11603 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A31 1.89460 -0.00000 0.00000 -0.00000 -0.00000 1.89460 A32 1.89460 0.00000 0.00000 -0.00000 -0.00000 1.89460 A33 1.98722 0.00000 0.00000 0.00001 0.00001 1.98722 A34 1.87940 -0.00000 0.00000 -0.00000 -0.00000 1.87940 A35 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A36 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90258 D1 3.14146 0.00000 0.00000 0.00014 0.00014 -3.14159 D2 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D3 -1.05061 -0.00000 0.00000 0.00012 0.00012 -1.05049 D4 2.09097 -0.00000 0.00000 0.00013 0.00013 2.09110 D5 1.05037 0.00000 0.00000 0.00012 0.00012 1.05049 D6 -2.09124 0.00000 0.00000 0.00014 0.00014 -2.09110 D7 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D8 0.00004 -0.00000 0.00000 -0.00004 -0.00004 -0.00000 D9 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 D10 -3.14154 -0.00000 0.00000 -0.00006 -0.00006 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D14 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D17 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14159 D18 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D19 -3.14151 -0.00000 0.00000 -0.00008 -0.00008 3.14159 D20 -0.00013 0.00000 0.00000 0.00013 0.00013 -0.00000 D21 0.00012 -0.00000 0.00000 -0.00013 -0.00013 -0.00000 D22 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D23 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D26 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 D28 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D31 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D32 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D33 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D34 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D35 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D36 -0.00012 0.00000 0.00000 0.00012 0.00012 -0.00000 D37 0.00011 -0.00000 0.00000 -0.00011 -0.00011 -0.00000 D38 -3.14151 -0.00000 0.00000 -0.00008 -0.00008 3.14159 D39 2.12257 0.00000 0.00000 -0.00008 -0.00008 2.12249 D40 -2.12240 0.00000 0.00000 -0.00009 -0.00009 -2.12249 D41 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D42 -1.01900 -0.00000 0.00000 -0.00010 -0.00010 -1.01910 D43 1.01922 -0.00000 0.00000 -0.00011 -0.00011 1.01911 D44 -3.14149 -0.00000 0.00000 -0.00011 -0.00011 -3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000297 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-6.702981D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5065 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.418 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3939 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3966 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4099 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3882 -DE/DX = 0.0 ! ! R10 R(4,11) 1.077 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3862 -DE/DX = 0.0 ! ! R12 R(5,10) 1.083 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3894 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0808 -DE/DX = 0.0 ! ! R15 R(7,8) 1.9348 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3711 -DE/DX = 0.0 ! ! R17 R(12,19) 1.0071 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5137 -DE/DX = 0.0 ! ! R19 R(13,18) 1.2254 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0911 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0911 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0894 -DE/DX = 0.0 ! ! A1 A(2,1,20) 111.4483 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.3634 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.3635 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.3212 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.3199 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.8115 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.9728 -DE/DX = 0.0 ! ! A8 A(1,2,7) 123.4386 -DE/DX = 0.0 ! ! A9 A(3,2,7) 116.5886 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9675 -DE/DX = 0.0 ! ! A11 A(2,3,12) 116.9479 -DE/DX = 0.0 ! ! A12 A(4,3,12) 122.0846 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.861 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.3044 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.8346 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.7449 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.6139 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.6412 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.5941 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.8734 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.5325 -DE/DX = 0.0 ! ! A22 A(2,7,6) 123.2439 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.86 -DE/DX = 0.0 ! ! A24 A(6,7,8) 115.8961 -DE/DX = 0.0 ! ! A25 A(3,12,13) 129.9425 -DE/DX = 0.0 ! ! A26 A(3,12,19) 115.4487 -DE/DX = 0.0 ! ! A27 A(13,12,19) 114.6088 -DE/DX = 0.0 ! ! A28 A(12,13,14) 114.7128 -DE/DX = 0.0 ! ! A29 A(12,13,18) 124.0474 -DE/DX = 0.0 ! ! A30 A(14,13,18) 121.2398 -DE/DX = 0.0 ! ! A31 A(13,14,15) 108.5528 -DE/DX = 0.0 ! ! A32 A(13,14,16) 108.5527 -DE/DX = 0.0 ! ! A33 A(13,14,17) 113.859 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.6819 -DE/DX = 0.0 ! ! A35 A(15,14,17) 109.0095 -DE/DX = 0.0 ! ! A36 A(16,14,17) 109.0095 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -180.0077 -DE/DX = 0.0 ! ! D2 D(20,1,2,7) -0.0086 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -60.1956 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) 119.8035 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 60.1819 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -119.819 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0001 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.0025 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0009 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 180.0033 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -180.0002 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -0.0006 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.0011 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -180.0014 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0002 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) -179.9998 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -180.0027 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -0.0023 -DE/DX = 0.0 ! ! D19 D(2,3,12,13) 180.0047 -DE/DX = 0.0 ! ! D20 D(2,3,12,19) -0.0073 -DE/DX = 0.0 ! ! D21 D(4,3,12,13) 0.0071 -DE/DX = 0.0 ! ! D22 D(4,3,12,19) 179.995 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0004 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 179.9992 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) -0.0004 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.0003 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 180.0006 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) -180.0001 -DE/DX = 0.0 ! ! D30 D(10,5,6,9) 0.0002 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.0005 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 180.0008 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 180.0002 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.0005 -DE/DX = 0.0 ! ! D35 D(3,12,13,14) 179.9941 -DE/DX = 0.0 ! ! D36 D(3,12,13,18) -0.0072 -DE/DX = 0.0 ! ! D37 D(19,12,13,14) 0.0061 -DE/DX = 0.0 ! ! D38 D(19,12,13,18) 180.0048 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) 121.6143 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) -121.6044 -DE/DX = 0.0 ! ! D41 D(12,13,14,17) 0.0049 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) -58.3844 -DE/DX = 0.0 ! ! D43 D(18,13,14,16) 58.3968 -DE/DX = 0.0 ! ! D44 D(18,13,14,17) -179.9938 -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 0.171241D+01 0.435251D+01 0.145184D+02 x 0.210793D+00 0.535782D+00 0.178718D+01 y 0.756337D-02 0.192242D-01 0.641250D-01 z -0.169937D+01 -0.431936D+01 -0.144078D+02 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 0.197864D+03 0.293203D+02 0.326233D+02 aniso 0.133155D+03 0.197315D+02 0.219543D+02 xx 0.270420D+03 0.400721D+02 0.445862D+02 yx -0.409866D+00 -0.607358D-01 -0.675777D-01 yy 0.117495D+03 0.174110D+02 0.193723D+02 zx 0.417575D+01 0.618782D+00 0.688488D+00 zy -0.435108D+00 -0.644764D-01 -0.717396D-01 zz 0.205675D+03 0.304779D+02 0.339113D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00358099 -0.03665643 0.00120239 6 0.34971248 -0.03553841 -2.82373862 6 2.81914074 -0.02849669 -3.86404157 6 3.19207279 -0.02732625 -6.47681532 6 1.12444591 -0.03312246 -8.09131132 6 -1.31663518 -0.04010584 -7.14099693 6 -1.65130533 -0.04117149 -4.53683448 35 -5.11718901 -0.05112349 -3.37225634 1 -2.92924674 -0.04464629 -8.39438561 1 1.42237591 -0.03218963 -10.11615987 1 5.08974992 -0.02192261 -7.21216161 7 4.85386731 -0.02290446 -2.14408141 6 7.40674396 -0.01551349 -2.58732045 6 9.02949241 -0.01092912 -0.23170408 1 10.25034472 -1.67211519 -0.27281486 1 10.24049128 1.65746437 -0.27251208 1 7.95145227 -0.01427910 1.52210899 8 8.35592541 -0.01272447 -4.69958073 1 4.36902421 -0.02420010 -0.30370007 1 -1.99109946 -0.04205350 0.50854620 1 0.85756754 -1.70551541 0.86748737 1 0.84849237 1.63675563 0.86767762 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.171241D+01 0.435251D+01 0.145184D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.171241D+01 0.435251D+01 0.145184D+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 0.197864D+03 0.293203D+02 0.326233D+02 aniso 0.133155D+03 0.197315D+02 0.219543D+02 xx 0.270459D+03 0.400780D+02 0.445927D+02 yx 0.435612D+00 0.645510D-01 0.718227D-01 yy 0.117493D+03 0.174107D+02 0.193720D+02 zx 0.385810D+01 0.571711D+00 0.636114D+00 zy 0.691464D-02 0.102464D-02 0.114007D-02 zz 0.205638D+03 0.304724D+02 0.339051D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C9H10Br1N1O1\ANZOVINO\2 0-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C9H10ONBr 3-bromo-2-methylacetanilide H2O\\0,1\C,-0 .0018075332,0.0194008866,-0.0007790242\C,-0.0002916962,0.0121555878,1. 505742455\C,1.2287704085,0.0056412342,2.2128975227\C,1.2544201295,-0.0 011387467,3.6092790519\C,0.0634310256,-0.0015464916,4.3224553094\C,-1. 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The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 1 hours 58 minutes 0.3 seconds. Elapsed time: 0 days 0 hours 7 minutes 31.6 seconds. File lengths (MBytes): RWF= 414 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Wed May 20 17:26:25 2026.