Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556539/Gau-20851.inp" -scrdir="/scratch/webmo-13362/556539/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20852. 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 30-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- C16H14O2Br(+1) -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 Br 1 B2 2 A1 C 2 B3 1 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 C 5 B5 4 A4 2 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 5 B9 4 A8 2 D7 0 H 10 B10 5 A9 4 D8 0 H 9 B11 10 A10 5 D9 0 H 8 B12 9 A11 10 D10 0 H 7 B13 8 A12 9 D11 0 H 6 B14 5 A13 4 D12 0 O 4 B15 2 A14 1 D13 0 H 2 B16 1 A15 3 D14 0 C 1 B17 2 A16 3 D15 0 C 18 B18 1 A17 2 D16 0 C 19 B19 18 A18 1 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 H 23 B23 22 A22 21 D21 0 H 22 B24 21 A23 20 D22 0 O 21 B25 20 A24 19 D23 0 C 26 B26 21 A25 20 D24 0 H 27 B27 26 A26 21 D25 0 H 27 B28 26 A27 21 D26 0 H 27 B29 26 A28 21 D27 0 H 20 B30 19 A29 18 D28 0 H 19 B31 18 A30 1 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.76602 B2 1.90029 B3 1.50645 B4 1.36026 B5 1.34577 B6 1.34279 B7 1.3416 B8 1.34165 B9 1.34542 B10 1.1033 B11 1.10402 B12 1.10398 B13 1.10409 B14 1.10397 B15 1.21072 B16 1.11389 B17 1.49369 B18 1.3413 B19 1.3418 B20 1.34682 B21 1.34691 B22 1.34191 B23 1.1034 B24 1.10358 B25 1.37141 B26 1.41515 B27 1.116 B28 1.11537 B29 1.11614 B30 1.10363 B31 1.10333 B32 1.11387 A1 62.27793 A2 112.5954 A3 118.63002 A4 119.58219 A5 119.98826 A6 120.1977 A7 119.8242 A8 120.60842 A9 122.30979 A10 120.01827 A11 120.10269 A12 119.77827 A13 122.00642 A14 117.49459 A15 113.52248 A16 112.71084 A17 120.37968 A18 120.36055 A19 121.8613 A20 116.72165 A21 121.84155 A22 120.03115 A23 119.13566 A24 121.37078 A25 113.57052 A26 109.95999 A27 108.20941 A28 109.95706 A29 118.99351 A30 119.58777 A31 113.99143 D1 109.70634 D2 -109.93941 D3 179.85679 D4 -179.87043 D5 0.03251 D6 -0.0672 D7 -0.04619 D8 -0.04874 D9 -179.90876 D10 -179.93437 D11 179.98601 D12 0.09049 D13 69.39033 D14 -108.64314 D15 108.36935 D16 -103.20837 D17 -179.71956 D18 -2.12942 D19 4.87198 D20 -4.94006 D21 -178.6203 D22 175.62336 D23 177.38505 D24 95.27998 D25 61.52415 D26 -179.31847 D27 -60.1556 D28 178.42137 D29 -0.55145 D30 -107.21488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.766 estimate D2E/DX2 ! ! R2 R(1,3) 1.9003 estimate D2E/DX2 ! ! R3 R(1,18) 1.4937 estimate D2E/DX2 ! ! R4 R(1,33) 1.1139 estimate D2E/DX2 ! ! R5 R(2,3) 1.8994 estimate D2E/DX2 ! ! R6 R(2,4) 1.5065 estimate D2E/DX2 ! ! R7 R(2,17) 1.1139 estimate D2E/DX2 ! ! R8 R(4,5) 1.3603 estimate D2E/DX2 ! ! R9 R(4,16) 1.2107 estimate D2E/DX2 ! ! R10 R(5,6) 1.3458 estimate D2E/DX2 ! ! R11 R(5,10) 1.3454 estimate D2E/DX2 ! ! R12 R(6,7) 1.3428 estimate D2E/DX2 ! ! R13 R(6,15) 1.104 estimate D2E/DX2 ! ! R14 R(7,8) 1.3416 estimate D2E/DX2 ! ! R15 R(7,14) 1.1041 estimate D2E/DX2 ! ! R16 R(8,9) 1.3417 estimate D2E/DX2 ! ! R17 R(8,13) 1.104 estimate D2E/DX2 ! ! R18 R(9,10) 1.3431 estimate D2E/DX2 ! ! R19 R(9,12) 1.104 estimate D2E/DX2 ! ! R20 R(10,11) 1.1033 estimate D2E/DX2 ! ! R21 R(18,19) 1.3413 estimate D2E/DX2 ! ! R22 R(18,23) 1.3416 estimate D2E/DX2 ! ! R23 R(19,20) 1.3418 estimate D2E/DX2 ! ! R24 R(19,32) 1.1033 estimate D2E/DX2 ! ! R25 R(20,21) 1.3468 estimate D2E/DX2 ! ! R26 R(20,31) 1.1036 estimate D2E/DX2 ! ! R27 R(21,22) 1.3469 estimate D2E/DX2 ! ! R28 R(21,26) 1.3714 estimate D2E/DX2 ! ! R29 R(22,23) 1.3419 estimate D2E/DX2 ! ! R30 R(22,25) 1.1036 estimate D2E/DX2 ! ! R31 R(23,24) 1.1034 estimate D2E/DX2 ! ! R32 R(26,27) 1.4151 estimate D2E/DX2 ! ! R33 R(27,28) 1.116 estimate D2E/DX2 ! ! R34 R(27,29) 1.1154 estimate D2E/DX2 ! ! R35 R(27,30) 1.1161 estimate D2E/DX2 ! ! A1 A(2,1,18) 112.7108 estimate D2E/DX2 ! ! A2 A(2,1,33) 113.9914 estimate D2E/DX2 ! ! A3 A(3,1,18) 115.9086 estimate D2E/DX2 ! ! A4 A(3,1,33) 115.372 estimate D2E/DX2 ! ! A5 A(18,1,33) 121.8982 estimate D2E/DX2 ! ! A6 A(1,2,4) 112.5954 estimate D2E/DX2 ! ! A7 A(1,2,17) 113.5225 estimate D2E/DX2 ! ! A8 A(3,2,4) 117.0095 estimate D2E/DX2 ! ! A9 A(3,2,17) 116.4186 estimate D2E/DX2 ! ! A10 A(4,2,17) 120.6993 estimate D2E/DX2 ! ! A11 A(2,4,5) 118.63 estimate D2E/DX2 ! ! A12 A(2,4,16) 117.4946 estimate D2E/DX2 ! ! A13 A(5,4,16) 123.8717 estimate D2E/DX2 ! ! A14 A(4,5,6) 119.5822 estimate D2E/DX2 ! ! A15 A(4,5,10) 120.6084 estimate D2E/DX2 ! ! A16 A(6,5,10) 119.8093 estimate D2E/DX2 ! ! A17 A(5,6,7) 119.9883 estimate D2E/DX2 ! ! A18 A(5,6,15) 122.0064 estimate D2E/DX2 ! ! A19 A(7,6,15) 118.0053 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.1977 estimate D2E/DX2 ! ! A21 A(6,7,14) 120.024 estimate D2E/DX2 ! ! A22 A(8,7,14) 119.7783 estimate D2E/DX2 ! ! A23 A(7,8,9) 119.8242 estimate D2E/DX2 ! ! A24 A(7,8,13) 120.0731 estimate D2E/DX2 ! ! A25 A(9,8,13) 120.1027 estimate D2E/DX2 ! ! A26 A(8,9,10) 120.2636 estimate D2E/DX2 ! ! A27 A(8,9,12) 119.7181 estimate D2E/DX2 ! ! A28 A(10,9,12) 120.0183 estimate D2E/DX2 ! ! A29 A(5,10,9) 119.9168 estimate D2E/DX2 ! ! A30 A(5,10,11) 122.3098 estimate D2E/DX2 ! ! A31 A(9,10,11) 117.7733 estimate D2E/DX2 ! ! A32 A(1,18,19) 120.3797 estimate D2E/DX2 ! ! A33 A(1,18,23) 120.9498 estimate D2E/DX2 ! ! A34 A(19,18,23) 118.6621 estimate D2E/DX2 ! ! A35 A(18,19,20) 120.3605 estimate D2E/DX2 ! ! A36 A(18,19,32) 119.5878 estimate D2E/DX2 ! ! A37 A(20,19,32) 120.0465 estimate D2E/DX2 ! ! A38 A(19,20,21) 121.8613 estimate D2E/DX2 ! ! A39 A(19,20,31) 118.9935 estimate D2E/DX2 ! ! A40 A(21,20,31) 119.1429 estimate D2E/DX2 ! ! A41 A(20,21,22) 116.7217 estimate D2E/DX2 ! ! A42 A(20,21,26) 121.3708 estimate D2E/DX2 ! ! A43 A(22,21,26) 121.4698 estimate D2E/DX2 ! ! A44 A(21,22,23) 121.8416 estimate D2E/DX2 ! ! A45 A(21,22,25) 119.1357 estimate D2E/DX2 ! ! A46 A(23,22,25) 119.0204 estimate D2E/DX2 ! ! A47 A(18,23,22) 120.3616 estimate D2E/DX2 ! ! A48 A(18,23,24) 119.6013 estimate D2E/DX2 ! ! A49 A(22,23,24) 120.0311 estimate D2E/DX2 ! ! A50 A(21,26,27) 113.5705 estimate D2E/DX2 ! ! A51 A(26,27,28) 109.96 estimate D2E/DX2 ! ! A52 A(26,27,29) 108.2094 estimate D2E/DX2 ! ! A53 A(26,27,30) 109.9571 estimate D2E/DX2 ! ! A54 A(28,27,29) 109.1679 estimate D2E/DX2 ! ! A55 A(28,27,30) 110.3326 estimate D2E/DX2 ! ! A56 A(29,27,30) 109.1738 estimate D2E/DX2 ! ! D1 D(18,1,2,4) -141.9243 estimate D2E/DX2 ! ! D2 D(18,1,2,17) -0.2738 estimate D2E/DX2 ! ! D3 D(33,1,2,4) 2.4915 estimate D2E/DX2 ! ! D4 D(33,1,2,17) 144.142 estimate D2E/DX2 ! ! D5 D(2,1,18,19) -103.2084 estimate D2E/DX2 ! ! D6 D(2,1,18,23) 77.8609 estimate D2E/DX2 ! ! D7 D(3,1,18,19) -34.1444 estimate D2E/DX2 ! ! D8 D(3,1,18,23) 146.9248 estimate D2E/DX2 ! ! D9 D(33,1,18,19) 115.5611 estimate D2E/DX2 ! ! D10 D(33,1,18,23) -63.3697 estimate D2E/DX2 ! ! D11 D(1,2,4,5) -109.9394 estimate D2E/DX2 ! ! D12 D(1,2,4,16) 69.3903 estimate D2E/DX2 ! ! D13 D(3,2,4,5) -40.5757 estimate D2E/DX2 ! ! D14 D(3,2,4,16) 138.7541 estimate D2E/DX2 ! ! D15 D(17,2,4,5) 111.484 estimate D2E/DX2 ! ! D16 D(17,2,4,16) -69.1862 estimate D2E/DX2 ! ! D17 D(2,4,5,6) 179.8568 estimate D2E/DX2 ! ! D18 D(2,4,5,10) -0.0462 estimate D2E/DX2 ! ! D19 D(16,4,5,6) 0.5729 estimate D2E/DX2 ! ! D20 D(16,4,5,10) -179.3301 estimate D2E/DX2 ! ! D21 D(4,5,6,7) -179.8704 estimate D2E/DX2 ! ! D22 D(4,5,6,15) 0.0905 estimate D2E/DX2 ! ! D23 D(10,5,6,7) 0.0333 estimate D2E/DX2 ! ! D24 D(10,5,6,15) 179.9943 estimate D2E/DX2 ! ! D25 D(4,5,10,9) 179.8385 estimate D2E/DX2 ! ! D26 D(4,5,10,11) -0.0487 estimate D2E/DX2 ! ! D27 D(6,5,10,9) -0.0643 estimate D2E/DX2 ! ! D28 D(6,5,10,11) -179.9515 estimate D2E/DX2 ! ! D29 D(5,6,7,8) 0.0325 estimate D2E/DX2 ! ! D30 D(5,6,7,14) 179.9792 estimate D2E/DX2 ! ! D31 D(15,6,7,8) -179.93 estimate D2E/DX2 ! ! D32 D(15,6,7,14) 0.0167 estimate D2E/DX2 ! ! D33 D(6,7,8,9) -0.0672 estimate D2E/DX2 ! ! D34 D(6,7,8,13) 179.9033 estimate D2E/DX2 ! ! D35 D(14,7,8,9) 179.986 estimate D2E/DX2 ! ! D36 D(14,7,8,13) -0.0435 estimate D2E/DX2 ! ! D37 D(7,8,9,10) 0.0361 estimate D2E/DX2 ! ! D38 D(7,8,9,12) 179.9747 estimate D2E/DX2 ! ! D39 D(13,8,9,10) -179.9344 estimate D2E/DX2 ! ! D40 D(13,8,9,12) 0.0042 estimate D2E/DX2 ! ! D41 D(8,9,10,5) 0.0297 estimate D2E/DX2 ! ! D42 D(8,9,10,11) 179.9219 estimate D2E/DX2 ! ! D43 D(12,9,10,5) -179.9088 estimate D2E/DX2 ! ! D44 D(12,9,10,11) -0.0165 estimate D2E/DX2 ! ! D45 D(1,18,19,20) -179.7196 estimate D2E/DX2 ! ! D46 D(1,18,19,32) -0.5515 estimate D2E/DX2 ! ! D47 D(23,18,19,20) -0.7646 estimate D2E/DX2 ! ! D48 D(23,18,19,32) 178.4035 estimate D2E/DX2 ! ! D49 D(1,18,23,22) 179.6458 estimate D2E/DX2 ! ! D50 D(1,18,23,24) 0.5299 estimate D2E/DX2 ! ! D51 D(19,18,23,22) 0.6971 estimate D2E/DX2 ! ! D52 D(19,18,23,24) -178.4188 estimate D2E/DX2 ! ! D53 D(18,19,20,21) -2.1294 estimate D2E/DX2 ! ! D54 D(18,19,20,31) 178.4214 estimate D2E/DX2 ! ! D55 D(32,19,20,21) 178.7063 estimate D2E/DX2 ! ! D56 D(32,19,20,31) -0.7429 estimate D2E/DX2 ! ! D57 D(19,20,21,22) 4.872 estimate D2E/DX2 ! ! D58 D(19,20,21,26) 177.3851 estimate D2E/DX2 ! ! D59 D(31,20,21,22) -175.6796 estimate D2E/DX2 ! ! D60 D(31,20,21,26) -3.1665 estimate D2E/DX2 ! ! D61 D(20,21,22,23) -4.9401 estimate D2E/DX2 ! ! D62 D(20,21,22,25) 175.6234 estimate D2E/DX2 ! ! D63 D(26,21,22,23) -177.4452 estimate D2E/DX2 ! ! D64 D(26,21,22,25) 3.1182 estimate D2E/DX2 ! ! D65 D(20,21,26,27) 95.28 estimate D2E/DX2 ! ! D66 D(22,21,26,27) -92.5628 estimate D2E/DX2 ! ! D67 D(21,22,23,18) 2.2676 estimate D2E/DX2 ! ! D68 D(21,22,23,24) -178.6203 estimate D2E/DX2 ! ! D69 D(25,22,23,18) -178.2952 estimate D2E/DX2 ! ! D70 D(25,22,23,24) 0.8169 estimate D2E/DX2 ! ! D71 D(21,26,27,28) 61.5241 estimate D2E/DX2 ! ! D72 D(21,26,27,29) -179.3185 estimate D2E/DX2 ! ! D73 D(21,26,27,30) -60.1556 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= 174 maximum allowed number of steps= 198. 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 1.766020 3 35 0 1.682160 0.000000 0.883981 4 6 0 -0.468984 1.309365 2.344831 5 6 0 0.437501 2.107051 2.971170 6 6 0 0.039965 3.282250 3.492673 7 6 0 0.928479 4.077251 4.110420 8 6 0 2.213357 3.704152 4.209339 9 6 0 2.609760 2.532273 3.690119 10 6 0 1.725794 1.732377 3.071588 11 1 0 2.096527 0.778822 2.658592 12 1 0 3.667604 2.227172 3.772150 13 1 0 2.942433 4.360091 4.716255 14 1 0 0.603046 5.041687 4.538181 15 1 0 -1.007527 3.625344 3.430966 16 8 0 -1.638343 1.592963 2.210569 17 1 0 -0.326491 -0.967738 2.210583 18 6 0 -0.434226 -1.307667 -0.576685 19 6 0 0.469861 -2.159655 -1.082471 20 6 0 0.078816 -3.331812 -1.605507 21 6 0 -1.212438 -3.714663 -1.605959 22 6 0 -2.109351 -2.820733 -1.147052 23 6 0 -1.731821 -1.645883 -0.619878 24 1 0 -2.490895 -0.945231 -0.232069 25 1 0 -3.184569 -3.064217 -1.197194 26 8 0 -1.608229 -4.890543 -2.190264 27 6 0 -1.701796 -5.970860 -1.280981 28 1 0 -2.465364 -5.745507 -0.498909 29 1 0 -2.015821 -6.878100 -1.848738 30 1 0 -0.707770 -6.159237 -0.809610 31 1 0 0.838914 -4.004210 -2.039252 32 1 0 1.538547 -1.885378 -1.078911 33 1 0 -0.301177 0.972051 -0.452900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.766020 0.000000 3 Br 1.900285 1.899383 0.000000 4 C 2.726283 1.506455 2.911347 0.000000 5 C 3.668640 2.466466 3.216395 1.360264 0.000000 6 C 4.793071 3.708921 4.502804 2.338556 1.345769 7 C 5.863582 4.793982 5.253753 3.568108 2.328226 8 C 6.028120 4.958781 5.006089 4.050475 2.690253 9 C 5.180756 4.114050 3.891948 3.575467 2.327318 10 C 3.926086 2.772004 2.790818 2.350355 1.345423 11 H 3.474205 2.408044 1.981795 2.638516 2.148084 12 H 5.713207 4.736684 4.152567 4.471126 3.330099 13 H 7.064798 6.030937 5.940119 5.154449 3.794232 14 H 6.810092 5.785079 6.319515 4.459849 3.330918 15 H 5.092127 4.114642 5.183114 2.614091 2.145865 16 O 3.179358 2.327944 3.914474 1.210724 2.269786 17 H 2.435115 1.113889 2.594430 2.285503 3.258297 18 C 1.493691 2.717869 2.884897 3.922413 5.000748 19 C 2.461021 3.605382 3.162390 4.966078 5.885391 20 C 3.699302 4.740715 4.457492 6.119296 7.117293 21 C 4.224669 5.161295 5.327027 6.434464 7.587144 22 C 3.704271 4.570764 5.143655 5.651704 6.908636 23 C 2.468275 3.376483 4.077473 4.372385 5.629040 24 H 2.674299 3.330222 4.421924 3.976399 5.305909 25 H 4.578666 5.320859 6.116025 6.248886 7.565492 26 O 5.594735 6.492764 6.647936 7.765554 8.932622 27 C 6.339416 6.916032 7.196485 8.226058 9.376035 28 H 6.271984 6.649720 7.219778 7.864071 9.062601 29 H 7.402002 8.027345 8.273517 9.328093 10.487289 30 H 6.252408 6.713494 6.820280 8.110951 9.161738 31 H 4.571217 5.587268 5.028921 7.011766 7.912835 32 H 2.661921 3.743716 2.725476 5.094956 5.792663 33 H 1.113871 2.441146 2.581813 2.822985 3.682136 6 7 8 9 10 6 C 0.000000 7 C 1.342794 0.000000 8 C 2.327068 1.341604 0.000000 9 C 2.684268 2.321705 1.341650 0.000000 10 C 2.328398 2.685761 2.328109 1.343059 0.000000 11 H 3.345488 3.788373 3.313008 2.098105 1.103303 12 H 3.788280 3.322653 2.118357 1.104015 2.122789 13 H 3.329147 2.122038 1.103979 2.122392 3.330168 14 H 2.122678 1.104093 2.119018 3.323141 3.789853 15 H 1.103975 2.100952 3.314540 3.787708 3.344177 16 O 2.704477 4.045947 4.825743 4.595405 3.475372 17 H 4.454261 5.535001 5.680881 4.802153 3.499118 18 C 6.152388 7.267961 7.418495 6.497431 5.217035 19 C 7.122576 8.128680 8.088712 7.026448 5.829365 20 C 8.350974 9.396168 9.374087 8.296796 7.087579 21 C 8.747648 9.898204 10.029586 9.037801 7.757764 22 C 7.961972 9.189755 9.484243 8.621073 7.296306 23 C 6.658738 7.887152 8.216364 7.408264 6.082324 24 H 6.176613 7.468243 7.966986 7.313909 5.988673 25 H 8.524677 9.802474 10.206813 9.422355 8.083408 26 O 10.089939 11.249659 11.376653 10.366703 9.092078 27 C 10.556588 11.702568 11.793130 10.751959 9.488578 28 H 10.183801 11.368846 11.547904 10.574804 9.286173 29 H 11.661460 12.814062 12.906212 11.858754 10.599510 30 H 10.402424 11.474741 11.445928 10.334210 9.124884 31 H 9.183301 10.155614 10.017626 8.870580 7.734060 32 H 7.060418 7.928069 7.724235 6.588382 5.509071 33 H 4.584860 5.654928 5.960179 5.298344 4.136270 11 12 13 14 15 11 H 0.000000 12 H 2.409567 0.000000 13 H 4.216044 2.442652 0.000000 14 H 4.892377 4.230817 2.443157 0.000000 15 H 4.281869 4.891640 4.218294 2.413689 0.000000 16 O 3.848740 5.567210 5.909227 4.726022 2.453134 17 H 3.020298 5.347779 6.734242 6.511139 4.800994 18 C 4.607078 6.944960 8.458163 8.219007 6.381578 19 C 5.027548 7.282662 9.068954 9.136125 7.484651 20 C 6.257077 8.526483 10.360037 10.398807 8.657264 21 C 7.023322 9.383191 11.065035 10.849889 8.904398 22 C 6.717822 9.113348 10.557610 10.074552 7.982742 23 C 5.593193 7.965190 9.294874 8.762463 6.687284 24 H 5.689703 8.001564 9.063852 8.256569 6.042215 25 H 7.584590 9.982257 11.297318 10.627616 8.420784 26 O 8.329365 10.679264 12.408979 12.198807 10.221516 27 C 8.689402 11.025985 12.816562 12.666931 10.713150 28 H 8.564317 10.927894 12.592272 12.294346 10.265576 29 H 9.790602 12.116175 13.927683 13.774342 11.798910 30 H 8.247979 10.510389 12.430423 12.481097 10.668194 31 H 6.821197 8.977974 10.955510 11.186889 9.567796 32 H 4.623660 6.706620 8.634855 8.967224 7.562376 33 H 3.932901 5.931071 6.979970 6.503110 4.756397 16 17 18 19 20 16 O 0.000000 17 H 2.877176 0.000000 18 C 4.199088 2.809986 0.000000 19 C 5.419481 3.591524 1.341297 0.000000 20 C 6.462545 4.507290 2.327842 1.341803 0.000000 21 C 6.551197 4.785028 2.731052 2.349941 1.346815 22 C 5.565625 4.229171 2.328246 2.663368 2.293350 23 C 4.302359 3.232079 1.341643 2.307674 2.663124 24 H 3.624329 3.263694 2.116602 3.311206 3.766366 25 H 5.974362 4.916989 3.321880 3.766464 3.299698 26 O 7.836076 6.033134 4.101087 3.606025 2.370169 27 C 8.331049 6.254096 4.883456 4.390990 3.200074 28 H 7.866281 5.894337 4.881187 4.670592 3.677408 29 H 9.401031 7.366431 5.928683 5.387904 4.125872 30 H 8.371622 6.018189 4.864854 4.178268 3.040806 31 H 7.451586 5.351582 3.321345 2.110453 1.103632 32 H 5.745621 3.891169 2.116085 1.103326 2.121389 33 H 3.044276 3.295081 2.286950 3.286098 4.471704 21 22 23 24 25 21 C 0.000000 22 C 1.346907 0.000000 23 C 2.349886 1.341907 0.000000 24 H 3.345411 2.121385 1.103404 0.000000 25 H 2.116475 1.103582 2.110792 2.429558 0.000000 26 O 1.371407 2.371398 3.606828 4.492116 2.608927 27 C 2.331418 3.179204 4.375316 5.194212 3.264078 28 H 2.630534 3.016809 4.166490 4.807754 2.862546 29 H 3.272873 4.118657 5.382086 6.167515 4.041804 30 H 2.620077 3.636468 4.631959 5.540662 3.982951 31 H 2.116513 3.299834 3.766299 4.869382 4.216760 32 H 3.345442 3.766522 3.311098 4.223436 4.869443 33 H 4.911744 4.258703 2.988010 2.918836 5.015913 26 27 28 29 30 26 O 0.000000 27 C 1.415146 0.000000 28 H 2.079982 1.116000 0.000000 29 H 2.057463 1.115367 1.818487 0.000000 30 H 2.080053 1.116139 1.832169 1.818667 0.000000 31 H 2.607086 3.301197 4.040176 4.055250 2.923763 32 H 4.490915 5.218412 5.591807 6.176847 4.835735 33 H 6.252745 7.131022 7.057720 8.155565 7.151771 31 32 33 31 H 0.000000 32 H 2.429237 0.000000 33 H 5.345979 3.455629 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.331682 0.126392 -0.953294 2 6 0 0.649138 0.441210 0.481177 3 35 0 0.637073 -1.328671 -0.208047 4 6 0 1.860763 1.284320 0.180286 5 6 0 3.089558 0.703820 0.238601 6 6 0 4.184788 1.438470 -0.029456 7 6 0 5.401608 0.873072 0.023156 8 6 0 5.529901 -0.423802 0.341839 9 6 0 4.438211 -1.156222 0.609796 10 6 0 3.218422 -0.596410 0.559475 11 1 0 2.349074 -1.236876 0.786002 12 1 0 4.545783 -2.223378 0.871440 13 1 0 6.531191 -0.886943 0.382929 14 1 0 6.300527 1.475155 -0.196989 15 1 0 4.121139 2.507749 -0.296576 16 8 0 1.675703 2.444303 -0.113051 17 1 0 0.046939 0.618883 1.401252 18 6 0 -1.797350 0.149922 -0.666281 19 6 0 -2.487352 -0.995878 -0.565714 20 6 0 -3.805047 -0.974133 -0.313437 21 6 0 -4.471298 0.178789 -0.111473 22 6 0 -3.772512 1.318655 -0.274456 23 6 0 -2.454253 1.311202 -0.525161 24 1 0 -1.906865 2.263394 -0.630970 25 1 0 -4.296071 2.286513 -0.190617 26 8 0 -5.827278 0.193336 0.093131 27 6 0 -6.193209 0.205591 1.460092 28 1 0 -5.799612 1.126987 1.951587 29 1 0 -7.306809 0.204265 1.522825 30 1 0 -5.796301 -0.705097 1.968892 31 1 0 -4.355575 -1.929233 -0.261398 32 1 0 -1.967453 -1.958950 -0.705451 33 1 0 0.090973 0.549919 -1.892813 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9939700 0.1373371 0.1258587 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1767.6566540709 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 2.91D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3339.83566902 A.U. after 18 cycles NFock= 18 Conv=0.41D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.17724 -62.13762 -56.65600 -56.65510 -56.65186 Alpha occ. eigenvalues -- -19.29004 -19.26390 -10.45829 -10.44951 -10.42686 Alpha occ. eigenvalues -- -10.35371 -10.33741 -10.33318 -10.33109 -10.32236 Alpha occ. eigenvalues -- -10.31995 -10.31892 -10.31875 -10.31757 -10.31677 Alpha occ. eigenvalues -- -10.31058 -10.30294 -10.30278 -8.84782 -6.79778 Alpha occ. eigenvalues -- -6.79494 -6.78417 -2.91627 -2.91620 -2.90728 Alpha occ. eigenvalues -- -2.90503 -2.90289 -1.20154 -1.15885 -1.11225 Alpha occ. eigenvalues -- -1.03013 -1.01642 -0.93760 -0.91828 -0.89893 Alpha occ. eigenvalues -- -0.89028 -0.87802 -0.83440 -0.78877 -0.78279 Alpha occ. eigenvalues -- -0.75638 -0.75034 -0.72039 -0.71252 -0.68088 Alpha occ. eigenvalues -- -0.67392 -0.65433 -0.63578 -0.62036 -0.61050 Alpha occ. eigenvalues -- -0.60663 -0.59706 -0.57144 -0.56874 -0.56600 Alpha occ. eigenvalues -- -0.56094 -0.56054 -0.55096 -0.54920 -0.53241 Alpha occ. eigenvalues -- -0.52864 -0.51728 -0.51009 -0.50296 -0.48495 Alpha occ. eigenvalues -- -0.48322 -0.47242 -0.46825 -0.44272 -0.41060 Alpha occ. eigenvalues -- -0.40215 -0.39583 -0.38953 -0.37453 -0.37106 Alpha virt. eigenvalues -- -0.24289 -0.21100 -0.17546 -0.14402 -0.12926 Alpha virt. eigenvalues -- -0.11938 -0.09982 -0.07545 -0.03820 -0.03321 Alpha virt. eigenvalues -- -0.01873 -0.01488 0.01310 0.01735 0.02047 Alpha virt. eigenvalues -- 0.03155 0.04063 0.05289 0.06011 0.06377 Alpha virt. eigenvalues -- 0.06642 0.07119 0.07592 0.07913 0.08316 Alpha virt. eigenvalues -- 0.08490 0.09721 0.12490 0.14425 0.16358 Alpha virt. eigenvalues -- 0.17130 0.18766 0.19388 0.20336 0.20808 Alpha virt. eigenvalues -- 0.22123 0.22394 0.23480 0.25012 0.25994 Alpha virt. eigenvalues -- 0.28462 0.29312 0.30926 0.33145 0.34685 Alpha virt. eigenvalues -- 0.36341 0.36981 0.38080 0.39737 0.40453 Alpha virt. eigenvalues -- 0.41550 0.42102 0.42194 0.42940 0.43971 Alpha virt. eigenvalues -- 0.44051 0.44249 0.44845 0.45673 0.46779 Alpha virt. eigenvalues -- 0.47194 0.47859 0.48385 0.49167 0.49669 Alpha virt. eigenvalues -- 0.49739 0.49995 0.50140 0.50712 0.51064 Alpha virt. eigenvalues -- 0.53335 0.53741 0.54803 0.55637 0.57434 Alpha virt. eigenvalues -- 0.58562 0.59373 0.59712 0.60978 0.61926 Alpha virt. eigenvalues -- 0.63975 0.65221 0.66083 0.67321 0.68253 Alpha virt. eigenvalues -- 0.69102 0.69662 0.69902 0.70350 0.70729 Alpha virt. eigenvalues -- 0.71446 0.72310 0.73111 0.73941 0.75127 Alpha virt. eigenvalues -- 0.75241 0.76136 0.76934 0.77551 0.78845 Alpha virt. eigenvalues -- 0.79451 0.80801 0.82582 0.83105 0.85385 Alpha virt. eigenvalues -- 0.87732 0.89124 0.89589 0.89788 0.91407 Alpha virt. eigenvalues -- 0.93363 0.94646 0.97183 0.97550 0.99899 Alpha virt. eigenvalues -- 1.02485 1.02617 1.04772 1.06409 1.07825 Alpha virt. eigenvalues -- 1.09021 1.09706 1.10894 1.11275 1.12610 Alpha virt. eigenvalues -- 1.14387 1.17547 1.20330 1.21143 1.23622 Alpha virt. eigenvalues -- 1.24895 1.28846 1.30026 1.32099 1.32280 Alpha virt. eigenvalues -- 1.33405 1.33991 1.35787 1.36441 1.37068 Alpha virt. eigenvalues -- 1.37767 1.38423 1.39266 1.42997 1.43407 Alpha virt. eigenvalues -- 1.47065 1.47532 1.49084 1.50609 1.56802 Alpha virt. eigenvalues -- 1.58329 1.60321 1.62846 1.64966 1.68788 Alpha virt. eigenvalues -- 1.69269 1.71475 1.72531 1.74096 1.75060 Alpha virt. eigenvalues -- 1.75589 1.77037 1.77819 1.80153 1.83428 Alpha virt. eigenvalues -- 1.83704 1.84465 1.85768 1.87134 1.88546 Alpha virt. eigenvalues -- 1.90069 1.91473 1.93023 1.94961 1.96635 Alpha virt. eigenvalues -- 1.98288 1.98510 2.00014 2.00902 2.02010 Alpha virt. eigenvalues -- 2.03857 2.04480 2.06198 2.08656 2.09372 Alpha virt. eigenvalues -- 2.10253 2.11962 2.14490 2.15138 2.17350 Alpha virt. eigenvalues -- 2.19350 2.19658 2.21531 2.21824 2.22265 Alpha virt. eigenvalues -- 2.23446 2.25314 2.32009 2.32504 2.35652 Alpha virt. eigenvalues -- 2.38486 2.39932 2.44198 2.45713 2.49380 Alpha virt. eigenvalues -- 2.51492 2.52385 2.53399 2.61747 2.62651 Alpha virt. eigenvalues -- 2.63743 2.65309 2.67956 2.68710 2.68989 Alpha virt. eigenvalues -- 2.71649 2.73487 2.77820 2.81204 2.82363 Alpha virt. eigenvalues -- 2.82974 2.86817 2.92737 2.96088 3.07824 Alpha virt. eigenvalues -- 3.19570 3.43531 3.45807 3.90813 3.95636 Alpha virt. eigenvalues -- 3.97267 3.99668 3.99759 4.00018 4.02830 Alpha virt. eigenvalues -- 4.04573 4.13324 4.16770 4.19038 4.20781 Alpha virt. eigenvalues -- 4.22197 4.27348 4.37766 4.46401 4.66590 Alpha virt. eigenvalues -- 4.68574 8.50604 75.48110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.424518 0.206344 0.144236 -0.009730 -0.001940 -0.000049 2 C 0.206344 5.708490 0.095365 0.193603 -0.142073 0.018965 3 Br 0.144236 0.095365 34.626810 -0.014450 -0.002549 -0.002409 4 C -0.009730 0.193603 -0.014450 4.705489 0.266867 -0.049616 5 C -0.001940 -0.142073 -0.002549 0.266867 5.029459 0.484612 6 C -0.000049 0.018965 -0.002409 -0.049616 0.484612 5.048517 7 C 0.000006 -0.000309 0.000008 0.012618 -0.005730 0.489673 8 C 0.000002 -0.000084 -0.000247 0.000820 -0.042071 -0.034258 9 C -0.000045 0.000171 0.005707 0.008590 -0.006188 -0.056013 10 C 0.001572 -0.028018 -0.038007 -0.048553 0.468171 -0.098236 11 H 0.003434 -0.001922 -0.042890 -0.014413 -0.062806 0.005417 12 H -0.000001 0.000041 0.000273 -0.000280 0.003713 0.001366 13 H -0.000000 0.000000 0.000002 0.000010 0.000870 0.005061 14 H 0.000000 0.000004 -0.000000 -0.000273 0.003462 -0.034880 15 H -0.000009 0.000716 -0.000036 -0.011502 -0.045044 0.366115 16 O -0.001767 -0.090116 0.003918 0.575680 -0.100965 -0.002429 17 H -0.016056 0.344299 -0.021053 -0.009041 0.002098 -0.000167 18 C 0.291182 -0.031785 -0.041858 -0.001104 -0.000159 0.000003 19 C -0.082905 -0.000846 -0.006983 -0.000088 -0.000001 0.000000 20 C 0.009587 -0.000141 0.000513 0.000001 -0.000000 0.000000 21 C 0.000648 0.000036 -0.000062 0.000000 0.000000 -0.000000 22 C 0.007717 0.000085 -0.000168 0.000004 0.000000 -0.000000 23 C -0.072429 -0.004585 0.004399 0.000238 0.000012 -0.000000 24 H -0.008210 0.000944 0.000128 0.000192 0.000027 -0.000000 25 H -0.000224 -0.000002 0.000003 -0.000000 -0.000000 0.000000 26 O 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000000 27 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 29 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 30 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 H -0.000240 0.000001 0.000011 -0.000000 0.000000 0.000000 32 H -0.019049 0.000685 0.006154 -0.000021 0.000000 0.000000 33 H 0.348570 -0.028871 -0.024214 0.003381 0.000928 -0.000037 7 8 9 10 11 12 1 C 0.000006 0.000002 -0.000045 0.001572 0.003434 -0.000001 2 C -0.000309 -0.000084 0.000171 -0.028018 -0.001922 0.000041 3 Br 0.000008 -0.000247 0.005707 -0.038007 -0.042890 0.000273 4 C 0.012618 0.000820 0.008590 -0.048553 -0.014413 -0.000280 5 C -0.005730 -0.042071 -0.006188 0.468171 -0.062806 0.003713 6 C 0.489673 -0.034258 -0.056013 -0.098236 0.005417 0.001366 7 C 4.871311 0.552240 -0.022208 -0.054879 0.000743 0.004838 8 C 0.552240 4.789267 0.574067 -0.041929 0.005015 -0.035093 9 C -0.022208 0.574067 4.831167 0.526448 -0.030367 0.355577 10 C -0.054879 -0.041929 0.526448 5.170691 0.338857 -0.037544 11 H 0.000743 0.005015 -0.030367 0.338857 0.668370 -0.006934 12 H 0.004838 -0.035093 0.355577 -0.037544 -0.006934 0.553748 13 H -0.040339 0.361106 -0.040509 0.006118 -0.000233 -0.006227 14 H 0.360455 -0.040155 0.005085 0.001404 0.000026 -0.000197 15 H -0.041262 0.005187 0.000370 0.005747 -0.000171 0.000021 16 O 0.001584 -0.000024 -0.000116 0.007200 -0.000019 0.000001 17 H 0.000003 0.000000 0.000010 0.000238 -0.001033 0.000000 18 C -0.000000 -0.000000 0.000001 -0.000047 -0.000086 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000002 -0.000002 0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 21 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 22 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000000 0.000000 0.000000 -0.000000 0.000003 -0.000000 24 H -0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000000 25 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 26 O 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 29 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 30 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 32 H -0.000000 0.000000 -0.000000 0.000003 0.000011 -0.000000 33 H -0.000001 -0.000000 0.000007 0.000013 -0.000032 0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 -0.000009 -0.001767 -0.016056 0.291182 2 C 0.000000 0.000004 0.000716 -0.090116 0.344299 -0.031785 3 Br 0.000002 -0.000000 -0.000036 0.003918 -0.021053 -0.041858 4 C 0.000010 -0.000273 -0.011502 0.575680 -0.009041 -0.001104 5 C 0.000870 0.003462 -0.045044 -0.100965 0.002098 -0.000159 6 C 0.005061 -0.034880 0.366115 -0.002429 -0.000167 0.000003 7 C -0.040339 0.360455 -0.041262 0.001584 0.000003 -0.000000 8 C 0.361106 -0.040155 0.005187 -0.000024 0.000000 -0.000000 9 C -0.040509 0.005085 0.000370 -0.000116 0.000010 0.000001 10 C 0.006118 0.001404 0.005747 0.007200 0.000238 -0.000047 11 H -0.000233 0.000026 -0.000171 -0.000019 -0.001033 -0.000086 12 H -0.006227 -0.000197 0.000021 0.000001 0.000000 0.000000 13 H 0.539416 -0.006040 -0.000182 0.000000 0.000000 0.000000 14 H -0.006040 0.537558 -0.005597 0.000002 -0.000000 0.000000 15 H -0.000182 -0.005597 0.518386 0.010431 -0.000007 0.000000 16 O 0.000000 0.000002 0.010431 8.013678 0.001030 -0.000541 17 H 0.000000 -0.000000 -0.000007 0.001030 0.411665 0.002681 18 C 0.000000 0.000000 0.000000 -0.000541 0.002681 4.714834 19 C 0.000000 0.000000 0.000000 -0.000011 0.000870 0.553026 20 C -0.000000 0.000000 0.000000 -0.000000 -0.000048 -0.028143 21 C 0.000000 -0.000000 -0.000000 0.000000 -0.000004 -0.033643 22 C 0.000000 -0.000000 -0.000000 0.000004 -0.000048 -0.022396 23 C -0.000000 -0.000000 -0.000000 0.000122 0.000822 0.544683 24 H 0.000000 -0.000000 -0.000000 0.000898 0.000378 -0.057438 25 H -0.000000 0.000000 -0.000000 -0.000000 0.000001 0.004407 26 O 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000242 27 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000093 28 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000015 29 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 30 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000023 31 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.004898 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000022 -0.062239 33 H 0.000000 -0.000000 0.000003 0.001102 0.000724 -0.012906 19 20 21 22 23 24 1 C -0.082905 0.009587 0.000648 0.007717 -0.072429 -0.008210 2 C -0.000846 -0.000141 0.000036 0.000085 -0.004585 0.000944 3 Br -0.006983 0.000513 -0.000062 -0.000168 0.004399 0.000128 4 C -0.000088 0.000001 0.000000 0.000004 0.000238 0.000192 5 C -0.000001 -0.000000 0.000000 0.000000 0.000012 0.000027 6 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 9 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000002 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 11 H -0.000002 0.000000 -0.000000 -0.000000 0.000003 0.000000 12 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 16 O -0.000011 -0.000000 0.000000 0.000004 0.000122 0.000898 17 H 0.000870 -0.000048 -0.000004 -0.000048 0.000822 0.000378 18 C 0.553026 -0.028143 -0.033643 -0.022396 0.544683 -0.057438 19 C 5.021507 0.469570 -0.014022 -0.059046 -0.029133 0.005528 20 C 0.469570 5.028489 0.542013 -0.074851 -0.058827 0.000493 21 C -0.014022 0.542013 4.448614 0.532239 -0.013681 0.003459 22 C -0.059046 -0.074851 0.532239 5.027889 0.475169 -0.024246 23 C -0.029133 -0.058827 -0.013681 0.475169 4.996302 0.357700 24 H 0.005528 0.000493 0.003459 -0.024246 0.357700 0.553504 25 H 0.000989 0.007637 -0.033523 0.347365 -0.038330 -0.006835 26 O 0.006411 -0.057760 0.236293 -0.058639 0.006239 -0.000067 27 C -0.000274 -0.004413 -0.031944 -0.004178 -0.000283 -0.000003 28 H 0.000108 0.000233 -0.001729 0.004665 -0.000725 0.000010 29 H 0.000009 -0.000103 0.003473 -0.000113 0.000010 -0.000000 30 H -0.000708 0.004607 -0.001390 0.000234 0.000118 -0.000001 31 H -0.039068 0.345150 -0.032623 0.007780 0.000870 0.000022 32 H 0.352199 -0.021164 0.003330 0.000553 0.006101 -0.000233 33 H 0.001540 -0.000118 0.000028 -0.000113 -0.001495 0.001400 25 26 27 28 29 30 1 C -0.000224 0.000001 -0.000000 -0.000000 0.000000 -0.000000 2 C -0.000002 -0.000000 -0.000000 0.000000 0.000000 0.000000 3 Br 0.000003 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 5 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 8 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 9 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 12 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 O -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H 0.000001 -0.000000 0.000000 0.000000 -0.000000 -0.000000 18 C 0.004407 0.000242 0.000093 -0.000015 -0.000000 -0.000023 19 C 0.000989 0.006411 -0.000274 0.000108 0.000009 -0.000708 20 C 0.007637 -0.057760 -0.004413 0.000233 -0.000103 0.004607 21 C -0.033523 0.236293 -0.031944 -0.001729 0.003473 -0.001390 22 C 0.347365 -0.058639 -0.004178 0.004665 -0.000113 0.000234 23 C -0.038330 0.006239 -0.000283 -0.000725 0.000010 0.000118 24 H -0.006835 -0.000067 -0.000003 0.000010 -0.000000 -0.000001 25 H 0.545053 -0.002866 0.000629 0.000613 -0.000102 0.000149 26 O -0.002866 8.249921 0.245347 -0.041862 -0.028193 -0.041867 27 C 0.000629 0.245347 4.907216 0.363194 0.382043 0.362084 28 H 0.000613 -0.041862 0.363194 0.598275 -0.029633 -0.043004 29 H -0.000102 -0.028193 0.382043 -0.029633 0.511514 -0.029602 30 H 0.000149 -0.041867 0.362084 -0.043004 -0.029602 0.601498 31 H -0.000209 -0.002630 0.000579 0.000134 -0.000100 0.000528 32 H 0.000024 -0.000076 -0.000003 -0.000001 -0.000000 0.000012 33 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 31 32 33 1 C -0.000240 -0.019049 0.348570 2 C 0.000001 0.000685 -0.028871 3 Br 0.000011 0.006154 -0.024214 4 C -0.000000 -0.000021 0.003381 5 C 0.000000 0.000000 0.000928 6 C 0.000000 0.000000 -0.000037 7 C -0.000000 -0.000000 -0.000001 8 C 0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 0.000007 10 C -0.000000 0.000003 0.000013 11 H 0.000000 0.000011 -0.000032 12 H -0.000000 -0.000000 0.000000 13 H 0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 15 H 0.000000 -0.000000 0.000003 16 O -0.000000 -0.000000 0.001102 17 H 0.000000 0.000022 0.000724 18 C 0.004898 -0.062239 -0.012906 19 C -0.039068 0.352199 0.001540 20 C 0.345150 -0.021164 -0.000118 21 C -0.032623 0.003330 0.000028 22 C 0.007780 0.000553 -0.000113 23 C 0.000870 0.006101 -0.001495 24 H 0.000022 -0.000233 0.001400 25 H -0.000209 0.000024 -0.000001 26 O -0.002630 -0.000076 -0.000000 27 C 0.000579 -0.000003 0.000000 28 H 0.000134 -0.000001 -0.000000 29 H -0.000100 -0.000000 -0.000000 30 H 0.000528 0.000012 -0.000000 31 H 0.552184 -0.007257 0.000002 32 H -0.007257 0.598798 0.000132 33 H 0.000002 0.000132 0.433572 Mulliken charges: 1 1 C -0.225160 2 C -0.240995 3 Br 0.307400 4 C 0.391579 5 C 0.149306 6 C -0.141635 7 C -0.128751 8 C -0.093842 9 C -0.151752 10 C -0.179250 11 H 0.139032 12 H 0.166697 13 H 0.180946 14 H 0.179147 15 H 0.196834 16 O -0.419662 17 H 0.282615 18 C 0.176335 19 C -0.178672 20 C -0.162724 21 C 0.392491 22 C -0.159905 23 C -0.173303 24 H 0.172350 25 H 0.175223 26 O -0.510492 27 C -0.220085 28 H 0.149736 29 H 0.190800 30 H 0.147364 31 H 0.169967 32 H 0.142019 33 H 0.276386 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051226 2 C 0.041620 3 Br 0.307400 4 C 0.391579 5 C 0.149306 6 C 0.055199 7 C 0.050396 8 C 0.087104 9 C 0.014945 10 C -0.040217 16 O -0.419662 18 C 0.176335 19 C -0.036653 20 C 0.007243 21 C 0.392491 22 C 0.015318 23 C -0.000953 26 O -0.510492 27 C 0.267814 Electronic spatial extent (au): = 8110.6050 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3473 Y= -2.7678 Z= 1.1123 Tot= 4.4836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0456 YY= -108.4544 ZZ= -113.2372 XY= -4.4691 XZ= -7.8224 YZ= -0.2146 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 35.8668 YY= -15.5421 ZZ= -20.3248 XY= -4.4691 XZ= -7.8224 YZ= -0.2146 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 128.1203 YYY= -57.7836 ZZZ= -6.3343 XYY= 1.2707 XXY= -3.0289 XXZ= 70.2273 XZZ= -13.0178 YZZ= -9.5184 YYZ= -2.9231 XYZ= -9.8141 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6959.7291 YYYY= -976.8639 ZZZZ= -347.4062 XXXY= -13.8274 XXXZ= -425.3486 YYYX= -54.7115 YYYZ= 5.1798 ZZZX= -47.7086 ZZZY= 8.1868 XXYY= -1515.6979 XXZZ= -1564.7323 YYZZ= -224.0892 XXYZ= -23.2103 YYXZ= 5.5482 ZZXY= -11.2806 N-N= 1.767656654071D+03 E-N=-1.142922733908D+04 KE= 3.318755691707D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.049856178 -0.010761449 0.048911377 2 6 -0.044236558 -0.011027785 -0.063307447 3 35 0.045166440 -0.016402602 -0.036571309 4 6 -0.038530957 -0.033399709 -0.024654558 5 6 0.014874278 0.005964593 0.005723258 6 6 -0.060958132 0.041151747 0.006921261 7 6 -0.026924499 0.060005395 0.025057326 8 6 0.047856860 0.041928962 0.032465342 9 6 0.068776111 -0.025305154 0.002325960 10 6 0.046256287 -0.041968054 -0.000474619 11 1 -0.001159202 0.023400963 0.033870592 12 1 -0.010341396 0.002478650 -0.000598704 13 1 -0.006838975 -0.006633214 -0.005048505 14 1 0.002413115 -0.010007943 -0.004431539 15 1 0.010157710 -0.009575142 -0.002483507 16 8 -0.024958387 -0.011274499 -0.008906757 17 1 0.010219301 0.012267195 -0.008910051 18 6 0.030119391 0.054730534 0.018659746 19 6 0.064656802 0.009933320 -0.004487764 20 6 0.056671406 -0.050463473 -0.026219872 21 6 -0.012593686 -0.033821167 -0.026181222 22 6 -0.075700297 -0.017840782 0.001983100 23 6 -0.054971922 0.045527290 0.023541109 24 1 0.005130325 -0.007188982 -0.003695981 25 1 0.010227055 0.001158374 0.000723923 26 8 0.001742828 0.007812622 -0.004688358 27 6 -0.002266976 -0.016547377 0.010783695 28 1 0.008730902 -0.005235754 -0.005441793 29 1 0.004220700 0.013776775 0.005832878 30 1 -0.011379882 -0.000468599 -0.002028494 31 1 -0.008059308 0.004901763 0.004063279 32 1 -0.008912110 -0.005588131 -0.002335630 33 1 0.010468955 -0.011528370 0.009603264 ------------------------------------------------------------------- Cartesian Forces: Max 0.075700297 RMS 0.027863359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.146784681 RMS 0.029210829 Search for a local minimum. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00681 0.00849 0.01491 0.01517 0.02039 Eigenvalues --- 0.02070 0.02440 0.02614 0.02697 0.02751 Eigenvalues --- 0.02807 0.02813 0.02822 0.02824 0.02827 Eigenvalues --- 0.02830 0.02840 0.02847 0.02851 0.02853 Eigenvalues --- 0.02855 0.02857 0.02859 0.02861 0.02862 Eigenvalues --- 0.02863 0.03701 0.10312 0.10553 0.11781 Eigenvalues --- 0.13058 0.14482 0.14620 0.15998 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17713 0.20440 0.20962 0.21672 0.21974 Eigenvalues --- 0.22000 0.22000 0.22941 0.23487 0.23964 Eigenvalues --- 0.24765 0.24996 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.31709 0.31959 0.31973 0.32038 Eigenvalues --- 0.32192 0.32194 0.33048 0.33233 0.33242 Eigenvalues --- 0.33246 0.33246 0.33284 0.33289 0.33308 Eigenvalues --- 0.33317 0.33320 0.43200 0.49796 0.49961 Eigenvalues --- 0.50104 0.50365 0.50707 0.52894 0.55899 Eigenvalues --- 0.56079 0.56327 0.56431 0.56554 0.56790 Eigenvalues --- 0.56791 0.56861 0.99614 RFO step: Lambda=-2.43741142D-01 EMin= 6.80561798D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.22010013 RMS(Int)= 0.00862885 Iteration 2 RMS(Cart)= 0.05824838 RMS(Int)= 0.00061382 Iteration 3 RMS(Cart)= 0.00147901 RMS(Int)= 0.00014487 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00014487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33729 -0.04537 0.00000 -0.05943 -0.05958 3.27772 R2 3.59102 0.00884 0.00000 0.01087 0.01107 3.60209 R3 2.82267 0.00085 0.00000 0.00072 0.00072 2.82339 R4 2.10491 -0.01680 0.00000 -0.01454 -0.01454 2.09037 R5 3.58931 0.04474 0.00000 0.05346 0.05340 3.64271 R6 2.84679 0.04850 0.00000 0.04234 0.04234 2.88913 R7 2.10494 -0.01721 0.00000 -0.01490 -0.01490 2.09005 R8 2.57053 0.14678 0.00000 0.09301 0.09301 2.66354 R9 2.28794 0.02245 0.00000 0.00887 0.00887 2.29680 R10 2.54314 0.07707 0.00000 0.04741 0.04748 2.59061 R11 2.54248 0.08868 0.00000 0.05461 0.05468 2.59716 R12 2.53751 0.05284 0.00000 0.03179 0.03179 2.56931 R13 2.08621 -0.01248 0.00000 -0.01060 -0.01060 2.07561 R14 2.53526 0.05610 0.00000 0.03323 0.03316 2.56843 R15 2.08643 -0.01117 0.00000 -0.00949 -0.00949 2.07694 R16 2.53535 0.05546 0.00000 0.03301 0.03294 2.56829 R17 2.08622 -0.01078 0.00000 -0.00916 -0.00916 2.07706 R18 2.53801 0.05657 0.00000 0.03440 0.03440 2.57241 R19 2.08629 -0.01064 0.00000 -0.00904 -0.00904 2.07725 R20 2.08494 -0.03329 0.00000 -0.02825 -0.02825 2.05669 R21 2.53468 0.07017 0.00000 0.04253 0.04254 2.57722 R22 2.53534 0.06798 0.00000 0.04123 0.04124 2.57657 R23 2.53564 0.05477 0.00000 0.03305 0.03305 2.56869 R24 2.08498 -0.01003 0.00000 -0.00851 -0.00851 2.07647 R25 2.54511 0.05757 0.00000 0.03495 0.03495 2.58006 R26 2.08556 -0.01013 0.00000 -0.00861 -0.00861 2.07696 R27 2.54529 0.05926 0.00000 0.03597 0.03597 2.58125 R28 2.59158 -0.00163 0.00000 -0.00107 -0.00107 2.59052 R29 2.53584 0.05402 0.00000 0.03257 0.03257 2.56841 R30 2.08547 -0.01025 0.00000 -0.00870 -0.00870 2.07676 R31 2.08513 -0.00939 0.00000 -0.00797 -0.00797 2.07716 R32 2.67424 0.01239 0.00000 0.00898 0.00898 2.68322 R33 2.10893 -0.01085 0.00000 -0.00942 -0.00942 2.09951 R34 2.10774 -0.01536 0.00000 -0.01333 -0.01333 2.09440 R35 2.10920 -0.01091 0.00000 -0.00948 -0.00948 2.09971 A1 1.96718 0.01532 0.00000 0.01792 0.01811 1.98528 A2 1.98953 -0.01537 0.00000 -0.01672 -0.01675 1.97278 A3 2.02299 -0.01543 0.00000 -0.01253 -0.01282 2.01017 A4 2.01362 0.00760 0.00000 0.00427 0.00433 2.01795 A5 2.12752 -0.00158 0.00000 -0.00353 -0.00360 2.12392 A6 1.96516 0.00394 0.00000 0.00114 0.00122 1.96638 A7 1.98134 -0.01274 0.00000 -0.01963 -0.01998 1.96136 A8 2.04220 0.03661 0.00000 0.04568 0.04547 2.08767 A9 2.03189 -0.01871 0.00000 -0.01773 -0.01767 2.01422 A10 2.10660 -0.00872 0.00000 -0.01140 -0.01194 2.09466 A11 2.07048 0.14311 0.00000 0.14192 0.14191 2.21239 A12 2.05067 -0.09233 0.00000 -0.09154 -0.09155 1.95911 A13 2.16197 -0.05072 0.00000 -0.05028 -0.05030 2.11167 A14 2.08710 -0.06534 0.00000 -0.06543 -0.06553 2.02157 A15 2.10501 0.09930 0.00000 0.09783 0.09771 2.20272 A16 2.09107 -0.03395 0.00000 -0.03237 -0.03226 2.05881 A17 2.09419 0.01902 0.00000 0.02017 0.02024 2.11443 A18 2.12941 -0.01654 0.00000 -0.01861 -0.01864 2.11077 A19 2.05958 -0.00248 0.00000 -0.00157 -0.00160 2.05798 A20 2.09785 0.00130 0.00000 -0.00025 -0.00032 2.09753 A21 2.09481 -0.00159 0.00000 -0.00101 -0.00098 2.09384 A22 2.09053 0.00029 0.00000 0.00126 0.00130 2.09182 A23 2.09133 -0.00251 0.00000 -0.00472 -0.00486 2.08647 A24 2.09567 0.00164 0.00000 0.00283 0.00290 2.09857 A25 2.09619 0.00087 0.00000 0.00189 0.00195 2.09814 A26 2.09900 0.00378 0.00000 0.00319 0.00312 2.10212 A27 2.08947 -0.00154 0.00000 -0.00117 -0.00114 2.08833 A28 2.09471 -0.00223 0.00000 -0.00201 -0.00198 2.09273 A29 2.09294 0.01236 0.00000 0.01397 0.01402 2.10696 A30 2.13471 0.00947 0.00000 0.01200 0.01193 2.14664 A31 2.05553 -0.02182 0.00000 -0.02594 -0.02601 2.02952 A32 2.10102 0.01329 0.00000 0.01267 0.01267 2.11369 A33 2.11097 -0.01537 0.00000 -0.01575 -0.01576 2.09522 A34 2.07104 0.00207 0.00000 0.00306 0.00307 2.07411 A35 2.10069 -0.00103 0.00000 -0.00041 -0.00041 2.10028 A36 2.08720 0.00458 0.00000 0.00513 0.00513 2.09233 A37 2.09521 -0.00355 0.00000 -0.00472 -0.00472 2.09049 A38 2.12688 -0.00712 0.00000 -0.00774 -0.00774 2.11914 A39 2.07683 0.00523 0.00000 0.00589 0.00589 2.08272 A40 2.07944 0.00190 0.00000 0.00186 0.00186 2.08130 A41 2.03718 0.01396 0.00000 0.01327 0.01327 2.05044 A42 2.11832 -0.00704 0.00000 -0.00657 -0.00657 2.11175 A43 2.12005 -0.00663 0.00000 -0.00617 -0.00617 2.11388 A44 2.12654 -0.00555 0.00000 -0.00617 -0.00618 2.12036 A45 2.07931 0.00182 0.00000 0.00194 0.00194 2.08125 A46 2.07730 0.00373 0.00000 0.00425 0.00425 2.08155 A47 2.10071 -0.00214 0.00000 -0.00168 -0.00168 2.09903 A48 2.08744 0.00301 0.00000 0.00320 0.00320 2.09063 A49 2.09494 -0.00087 0.00000 -0.00151 -0.00151 2.09343 A50 1.98218 0.00771 0.00000 0.00765 0.00765 1.98982 A51 1.91916 0.00564 0.00000 0.00692 0.00691 1.92607 A52 1.88861 -0.00568 0.00000 -0.00703 -0.00702 1.88159 A53 1.91911 0.00545 0.00000 0.00668 0.00667 1.92578 A54 1.90534 -0.00072 0.00000 -0.00101 -0.00101 1.90433 A55 1.92567 -0.00411 0.00000 -0.00472 -0.00475 1.92092 A56 1.90544 -0.00068 0.00000 -0.00097 -0.00096 1.90448 D1 -2.47705 0.02238 0.00000 0.03788 0.03785 -2.43919 D2 -0.00478 -0.00262 0.00000 -0.00335 -0.00310 -0.00788 D3 0.04348 0.01970 0.00000 0.03354 0.03348 0.07696 D4 2.51575 -0.00530 0.00000 -0.00769 -0.00748 2.50828 D5 -1.80133 -0.01141 0.00000 -0.01476 -0.01466 -1.81598 D6 1.35893 -0.01084 0.00000 -0.01360 -0.01349 1.34543 D7 -0.59593 0.01355 0.00000 0.01735 0.01720 -0.57873 D8 2.56432 0.01412 0.00000 0.01851 0.01837 2.58269 D9 2.01692 -0.00369 0.00000 -0.00567 -0.00563 2.01129 D10 -1.10601 -0.00312 0.00000 -0.00451 -0.00447 -1.11048 D11 -1.91880 -0.03592 0.00000 -0.06437 -0.06404 -1.98285 D12 1.21109 -0.03090 0.00000 -0.05494 -0.05467 1.15642 D13 -0.70818 -0.02338 0.00000 -0.04921 -0.04952 -0.75770 D14 2.42172 -0.01835 0.00000 -0.03978 -0.04015 2.38157 D15 1.94576 -0.00772 0.00000 -0.01682 -0.01675 1.92901 D16 -1.20753 -0.00270 0.00000 -0.00739 -0.00738 -1.21490 D17 3.13909 -0.01754 0.00000 -0.03160 -0.03142 3.10767 D18 -0.00081 -0.02638 0.00000 -0.04758 -0.04768 -0.04848 D19 0.01000 -0.02273 0.00000 -0.04151 -0.04141 -0.03141 D20 -3.12990 -0.03157 0.00000 -0.05749 -0.05767 3.09562 D21 -3.13933 -0.00280 0.00000 -0.00499 -0.00421 3.13965 D22 0.00158 -0.00469 0.00000 -0.00842 -0.00775 -0.00617 D23 0.00058 0.00610 0.00000 0.01099 0.01078 0.01136 D24 3.14149 0.00420 0.00000 0.00756 0.00723 -3.13446 D25 3.13877 0.00355 0.00000 0.00646 0.00711 -3.13730 D26 -0.00085 -0.00480 0.00000 -0.00858 -0.00821 -0.00906 D27 -0.00112 -0.00528 0.00000 -0.00953 -0.00943 -0.01055 D28 -3.14075 -0.01362 0.00000 -0.02456 -0.02475 3.11769 D29 0.00057 -0.00263 0.00000 -0.00473 -0.00464 -0.00407 D30 3.14123 -0.00182 0.00000 -0.00327 -0.00331 3.13792 D31 -3.14037 -0.00080 0.00000 -0.00143 -0.00119 -3.14156 D32 0.00029 0.00001 0.00000 0.00002 0.00014 0.00043 D33 -0.00117 -0.00169 0.00000 -0.00304 -0.00312 -0.00430 D34 3.13990 0.00113 0.00000 0.00203 0.00195 -3.14133 D35 3.14135 -0.00250 0.00000 -0.00448 -0.00445 3.13690 D36 -0.00076 0.00032 0.00000 0.00058 0.00062 -0.00014 D37 0.00063 0.00251 0.00000 0.00451 0.00443 0.00506 D38 3.14115 0.00464 0.00000 0.00835 0.00840 -3.13363 D39 -3.14045 -0.00031 0.00000 -0.00055 -0.00064 -3.14108 D40 0.00007 0.00182 0.00000 0.00329 0.00333 0.00340 D41 0.00052 0.00099 0.00000 0.00180 0.00199 0.00250 D42 3.14023 0.00900 0.00000 0.01620 0.01636 -3.12660 D43 -3.14000 -0.00114 0.00000 -0.00205 -0.00199 3.14119 D44 -0.00029 0.00686 0.00000 0.01235 0.01238 0.01209 D45 -3.13670 0.00082 0.00000 0.00137 0.00138 -3.13532 D46 -0.00962 0.00078 0.00000 0.00127 0.00127 -0.00835 D47 -0.01334 0.00008 0.00000 0.00003 0.00003 -0.01332 D48 3.11373 0.00003 0.00000 -0.00007 -0.00008 3.11365 D49 3.13541 -0.00053 0.00000 -0.00107 -0.00106 3.13435 D50 0.00925 -0.00095 0.00000 -0.00174 -0.00173 0.00752 D51 0.01217 -0.00009 0.00000 -0.00004 -0.00003 0.01213 D52 -3.11400 -0.00051 0.00000 -0.00071 -0.00070 -3.11470 D53 -0.03717 0.00157 0.00000 0.00259 0.00258 -0.03458 D54 3.11404 0.00047 0.00000 0.00070 0.00069 3.11473 D55 3.11901 0.00155 0.00000 0.00261 0.00260 3.12162 D56 -0.01297 0.00045 0.00000 0.00072 0.00071 -0.01226 D57 0.08503 -0.00217 0.00000 -0.00413 -0.00414 0.08089 D58 3.09595 -0.00007 0.00000 0.00006 0.00006 3.09602 D59 -3.06619 -0.00105 0.00000 -0.00221 -0.00223 -3.06841 D60 -0.05527 0.00105 0.00000 0.00197 0.00198 -0.05329 D61 -0.08622 0.00208 0.00000 0.00406 0.00407 -0.08215 D62 3.06521 0.00122 0.00000 0.00254 0.00255 3.06776 D63 -3.09700 0.00001 0.00000 -0.00010 -0.00011 -3.09711 D64 0.05442 -0.00086 0.00000 -0.00162 -0.00162 0.05280 D65 1.66295 -0.00168 0.00000 -0.00257 -0.00255 1.66040 D66 -1.61552 0.00205 0.00000 0.00326 0.00325 -1.61228 D67 0.03958 -0.00156 0.00000 -0.00259 -0.00257 0.03700 D68 -3.11751 -0.00111 0.00000 -0.00188 -0.00186 -3.11938 D69 -3.11184 -0.00071 0.00000 -0.00108 -0.00107 -3.11291 D70 0.01426 -0.00025 0.00000 -0.00037 -0.00036 0.01389 D71 1.07380 0.00095 0.00000 0.00129 0.00132 1.07512 D72 -3.12970 -0.00007 0.00000 -0.00014 -0.00014 -3.12984 D73 -1.04991 -0.00115 0.00000 -0.00166 -0.00169 -1.05160 Item Value Threshold Converged? Maximum Force 0.146785 0.000450 NO RMS Force 0.029211 0.000300 NO Maximum Displacement 0.983536 0.001800 NO RMS Displacement 0.273516 0.001200 NO Predicted change in Energy=-1.041364D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141731 -0.123622 -0.048740 2 6 0 0.267693 -0.139845 1.681098 3 35 0 1.905596 -0.217842 0.667695 4 6 0 -0.165824 1.181760 2.315790 5 6 0 0.655152 2.094011 3.008926 6 6 0 0.038093 3.234892 3.452749 7 6 0 0.727524 4.187113 4.135773 8 6 0 2.050920 4.018283 4.395416 9 6 0 2.678263 2.889421 3.972074 10 6 0 1.991529 1.934247 3.287186 11 1 0 2.556719 1.051806 2.993305 12 1 0 3.746780 2.747637 4.187664 13 1 0 2.609162 4.787328 4.947712 14 1 0 0.214145 5.096039 4.479647 15 1 0 -1.029651 3.409551 3.263477 16 8 0 -1.351961 1.398446 2.162946 17 1 0 -0.065774 -1.099353 2.118585 18 6 0 -0.378704 -1.399566 -0.626124 19 6 0 0.455363 -2.287069 -1.239834 20 6 0 -0.036061 -3.439953 -1.766183 21 6 0 -1.358798 -3.762216 -1.663318 22 6 0 -2.190391 -2.838546 -1.096678 23 6 0 -1.710989 -1.683046 -0.565395 24 1 0 -2.400806 -0.966878 -0.096925 25 1 0 -3.270608 -3.037866 -1.062766 26 8 0 -1.855067 -4.901027 -2.243003 27 6 0 -1.925399 -6.013504 -1.363482 28 1 0 -2.607599 -5.792698 -0.514837 29 1 0 -2.325581 -6.873733 -1.936381 30 1 0 -0.913449 -6.269159 -0.982450 31 1 0 0.646802 -4.131459 -2.279496 32 1 0 1.528072 -2.063501 -1.321820 33 1 0 -0.158917 0.861763 -0.451555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.734494 0.000000 3 Br 1.906142 1.927639 0.000000 4 C 2.718385 1.528859 2.994308 0.000000 5 C 3.811931 2.627425 3.519891 1.409482 0.000000 6 C 4.852915 3.818418 4.813051 2.355761 1.370894 7 C 6.036202 4.995942 5.728791 3.625266 2.378255 8 C 6.367959 5.276121 5.644624 4.157482 2.751972 9 C 5.628443 4.498430 4.601197 3.707858 2.377669 10 C 4.334165 3.138947 3.391254 2.482744 1.374357 11 H 4.058059 2.895093 2.728448 2.808586 2.168501 12 H 6.260002 5.169572 4.957237 4.611329 3.372657 13 H 7.427663 6.358481 6.623087 5.256204 3.851105 14 H 6.910601 5.937106 6.754948 4.488679 3.371896 15 H 4.982592 4.096979 5.339638 2.570479 2.152673 16 O 3.072355 2.285125 3.931900 1.215416 2.286481 17 H 2.385877 1.106007 2.601623 2.291806 3.392641 18 C 1.494074 2.707027 2.878969 3.919619 5.146603 19 C 2.489493 3.630101 3.165998 5.006107 6.106205 20 C 3.738887 4.781916 4.480602 6.167623 7.341948 21 C 4.254152 5.191547 5.352801 6.457506 7.757657 22 C 3.729313 4.587069 5.172834 5.648599 7.020200 23 C 2.476148 3.367994 4.092313 4.346939 5.713191 24 H 2.679160 3.311531 4.437431 3.928484 5.324869 25 H 4.600557 5.333562 6.143298 6.233744 7.637174 26 O 5.623664 6.524840 6.674352 7.786940 9.100248 27 C 6.379050 6.969863 7.238225 8.270730 9.566033 28 H 6.317791 6.711496 7.269548 7.913139 9.233776 29 H 7.430667 8.071956 8.305718 9.361435 10.665892 30 H 6.304985 6.786609 6.876658 8.182513 9.398627 31 H 4.614556 5.635868 5.058349 7.071585 8.168473 32 H 2.702925 3.782396 2.739918 5.160737 6.066486 33 H 1.106179 2.394457 2.584663 2.785794 3.762456 6 7 8 9 10 6 C 0.000000 7 C 1.359618 0.000000 8 C 2.356649 1.359153 0.000000 9 C 2.712848 2.348656 1.359083 0.000000 10 C 2.352658 2.719046 2.361124 1.361261 0.000000 11 H 3.364585 3.805435 3.319899 2.085567 1.088352 12 H 3.812070 3.345249 2.129235 1.099232 2.133863 13 H 3.354902 2.135431 1.099134 2.135110 3.358405 14 H 2.132929 1.099070 2.131290 3.346441 3.818113 15 H 1.098366 2.110252 3.337927 3.810678 3.362233 16 O 2.639768 3.999121 4.840152 4.662473 3.567902 17 H 4.536128 5.713588 5.987867 5.184156 3.847188 18 C 6.187820 7.423636 7.776375 6.991700 5.660946 19 C 7.258547 8.419397 8.605772 7.674719 6.377557 20 C 8.473270 9.674104 9.896771 8.964158 7.650470 21 C 8.779804 10.058530 10.434107 9.607277 8.257231 22 C 7.908860 9.233236 9.755404 9.066733 7.712734 23 C 6.587176 7.906079 8.441964 7.794974 6.452584 24 H 6.016916 7.366532 8.053001 7.564703 6.257902 25 H 8.407429 9.757571 10.387475 9.791395 8.445950 26 O 10.110333 11.399686 11.784712 10.948486 9.596889 27 C 10.610571 11.888330 12.231630 11.354468 10.006887 28 H 10.209741 11.504253 11.919217 11.110891 9.762840 29 H 11.696750 12.982096 13.337219 12.460637 11.113218 30 H 10.531068 11.756811 11.980834 11.014867 9.693532 31 H 9.353731 10.505276 10.627525 9.617781 8.342004 32 H 7.286255 8.336448 8.363507 7.340279 6.118801 33 H 4.573199 5.734746 6.191941 5.632893 4.444415 11 12 13 14 15 11 H 0.000000 12 H 2.391355 0.000000 13 H 4.216228 2.456051 0.000000 14 H 4.904354 4.252030 2.459775 0.000000 15 H 4.300466 4.909841 4.239797 2.422879 0.000000 16 O 4.010915 5.649510 5.910156 4.635946 2.315080 17 H 3.502869 5.797929 7.057780 6.635951 4.750794 18 C 5.265567 7.575715 8.847183 8.283312 6.219351 19 C 5.786472 8.101816 9.642182 9.342427 7.411919 20 C 7.039257 9.383200 10.943571 10.579989 8.555724 21 C 7.758236 10.133069 11.512824 10.893982 8.707231 22 C 7.375490 9.714922 10.850084 9.991738 7.706944 23 C 6.193311 8.485857 9.535397 8.666868 6.407732 24 H 6.180750 8.363500 9.146531 8.033800 5.685551 25 H 8.193587 10.501561 11.486131 10.441373 8.081303 26 O 9.072982 11.455838 12.864679 12.223625 10.003416 27 C 9.433429 11.821439 13.306066 12.733490 10.535895 28 H 9.264150 11.637395 12.999654 12.307384 10.072088 29 H 10.533415 12.920846 14.412591 13.816334 11.595856 30 H 9.024700 11.390804 13.031558 12.659925 10.569712 31 H 7.636521 9.937605 11.645950 11.446394 9.507990 32 H 5.420661 7.643568 9.349313 9.308192 7.584273 33 H 4.390656 6.350854 7.226646 6.510379 4.588122 16 17 18 19 20 16 O 0.000000 17 H 2.809847 0.000000 18 C 4.068785 2.778755 0.000000 19 C 5.331824 3.600171 1.363807 0.000000 20 C 6.370224 4.535495 2.362270 1.359295 0.000000 21 C 6.424389 4.802660 2.760158 2.376252 1.365308 22 C 5.411119 4.228086 2.360995 2.706406 2.334752 23 C 4.131385 3.201746 1.363464 2.347934 2.708136 24 H 3.435382 3.221554 2.134518 3.347663 3.807170 25 H 5.810963 4.914243 3.352282 3.804984 3.334481 26 O 7.703821 6.056216 4.129671 3.630043 2.381361 27 C 8.228094 6.303323 4.921828 4.423758 3.217908 28 H 7.775583 5.951746 4.927471 4.711347 3.703253 29 H 9.283392 7.408977 5.955973 5.408910 4.130583 30 H 8.299275 6.087845 4.911808 4.218640 3.064058 31 H 7.369545 5.389300 3.353885 2.125869 1.099078 32 H 5.694143 3.912329 2.135556 1.098822 2.130397 33 H 2.923525 3.234234 2.278681 3.303614 4.499789 21 22 23 24 25 21 C 0.000000 22 C 1.365941 0.000000 23 C 2.377482 1.359142 0.000000 24 H 3.369463 2.132351 1.099185 0.000000 25 H 2.130812 1.098975 2.124929 2.445076 0.000000 26 O 1.370843 2.383345 3.631877 4.514534 2.620703 27 C 2.340777 3.197150 4.408603 5.224807 3.279396 28 H 2.646011 3.039674 4.206626 4.848294 2.885984 29 H 3.269675 4.123847 5.403754 6.187099 4.046004 30 H 2.635656 3.662340 4.673589 5.577685 4.000487 31 H 2.130363 3.334718 3.806842 4.905721 4.245288 32 H 3.366938 3.805043 3.347901 4.258995 4.903450 33 H 4.928413 4.270287 2.982941 2.914748 5.026261 26 27 28 29 30 26 O 0.000000 27 C 1.419897 0.000000 28 H 2.085171 1.111013 0.000000 29 H 2.051089 1.108311 1.808026 0.000000 30 H 2.085047 1.111120 1.820940 1.808207 0.000000 31 H 2.617808 3.316232 4.057692 4.058677 2.947282 32 H 4.510628 5.246973 5.626892 6.194083 4.874808 33 H 6.268649 7.156910 7.090972 8.169274 7.190355 31 32 33 31 H 0.000000 32 H 2.443406 0.000000 33 H 5.377993 3.487185 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.371525 -0.023605 -0.911299 2 6 0 0.618510 0.252677 0.485829 3 35 0 0.476951 -1.557281 -0.162096 4 6 0 1.869118 1.072976 0.168814 5 6 0 3.206020 0.630793 0.230521 6 6 0 4.155710 1.546237 -0.142844 7 6 0 5.479050 1.234934 -0.122252 8 6 0 5.884482 0.000711 0.277266 9 6 0 4.958582 -0.917431 0.660452 10 6 0 3.632711 -0.609709 0.640332 11 1 0 2.951724 -1.390131 0.974560 12 1 0 5.285012 -1.913652 0.991052 13 1 0 6.954050 -0.251921 0.294525 14 1 0 6.223795 1.982760 -0.428952 15 1 0 3.869684 2.554284 -0.472140 16 8 0 1.600987 2.210527 -0.164831 17 1 0 0.020121 0.482168 1.387226 18 6 0 -1.836907 0.087228 -0.641802 19 6 0 -2.620776 -1.024229 -0.540900 20 6 0 -3.953689 -0.904977 -0.302564 21 6 0 -4.537366 0.315470 -0.118452 22 6 0 -3.750994 1.420834 -0.278399 23 6 0 -2.416856 1.314691 -0.515202 24 1 0 -1.804210 2.221375 -0.619110 25 1 0 -4.206104 2.418542 -0.206283 26 8 0 -5.890567 0.429797 0.068597 27 6 0 -6.283041 0.480493 1.432233 28 1 0 -5.840034 1.370011 1.929076 29 1 0 -7.388051 0.559788 1.464166 30 1 0 -5.969299 -0.446086 1.959114 31 1 0 -4.574296 -1.810527 -0.249673 32 1 0 -2.175916 -2.021104 -0.666399 33 1 0 0.078720 0.364178 -1.844324 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9260636 0.1299691 0.1184912 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1724.7343821541 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 3.33D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999626 0.027140 -0.003217 0.000795 Ang= 3.13 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3339.90022468 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0066 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 -0.042307059 -0.007497815 0.058058305 2 6 -0.040159759 0.006745365 -0.052838499 3 35 0.054753444 -0.001129814 -0.004654947 4 6 -0.014914072 -0.015866588 -0.010696350 5 6 0.013841308 -0.001096872 0.003373885 6 6 -0.043611701 0.022747124 -0.000546807 7 6 -0.025194315 0.034952340 0.011799045 8 6 0.023769463 0.032245644 0.023216401 9 6 0.044612586 -0.010572554 0.006608955 10 6 0.024781322 -0.029084572 -0.007866969 11 1 -0.004360088 -0.000903660 -0.000602135 12 1 -0.008237700 -0.000021726 -0.002073644 13 1 -0.003855064 -0.005778506 -0.004160672 14 1 0.002975649 -0.007376836 -0.002983232 15 1 0.009065067 -0.005642289 -0.000555692 16 8 -0.017764664 -0.014375387 -0.009258614 17 1 0.009528785 0.008674320 -0.004753612 18 6 0.024604248 0.031387342 0.008925029 19 6 0.039366914 0.006312638 -0.005844126 20 6 0.034596992 -0.034931007 -0.020216522 21 6 -0.010590425 -0.017676652 -0.019081989 22 6 -0.049812625 -0.010463291 0.006192015 23 6 -0.032134006 0.031749490 0.019064980 24 1 0.003643014 -0.005491335 -0.003190408 25 1 0.008034260 0.000420902 -0.000058445 26 8 0.002137265 0.007341967 -0.002196439 27 6 -0.001717829 -0.013304206 0.008274473 28 1 0.006031051 -0.003669485 -0.004797993 29 1 0.003846205 0.009961287 0.003974579 30 1 -0.008507818 0.000435812 -0.000909285 31 1 -0.005884367 0.003959895 0.003903750 32 1 -0.007181737 -0.003725699 -0.001260694 33 1 0.010645654 -0.008325831 0.005155657 ------------------------------------------------------------------- Cartesian Forces: Max 0.058058305 RMS 0.019550038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060783222 RMS 0.013391710 Search for a local minimum. Step number 2 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.46D-02 DEPred=-1.04D-01 R= 6.20D-01 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 5.0454D-01 1.0175D+00 Trust test= 6.20D-01 RLast= 3.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.29860719 RMS(Int)= 0.02462997 Iteration 2 RMS(Cart)= 0.23090869 RMS(Int)= 0.00960392 Iteration 3 RMS(Cart)= 0.02317546 RMS(Int)= 0.00091010 Iteration 4 RMS(Cart)= 0.00005575 RMS(Int)= 0.00090986 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00090986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27772 -0.06078 -0.11915 0.00000 -0.11992 3.15780 R2 3.60209 0.02840 0.02213 0.00000 0.02331 3.62540 R3 2.82339 -0.00142 0.00145 0.00000 0.00145 2.82484 R4 2.09037 -0.01219 -0.02907 0.00000 -0.02907 2.06130 R5 3.64271 0.02692 0.10679 0.00000 0.10631 3.74902 R6 2.88913 0.00161 0.08468 0.00000 0.08468 2.97380 R7 2.09005 -0.01228 -0.02979 0.00000 -0.02979 2.06026 R8 2.66354 0.05164 0.18602 0.00000 0.18602 2.84955 R9 2.29680 0.01594 0.01773 0.00000 0.01773 2.31454 R10 2.59061 0.04363 0.09496 0.00000 0.09532 2.68594 R11 2.59716 0.03735 0.10935 0.00000 0.10975 2.70690 R12 2.56931 0.03213 0.06359 0.00000 0.06360 2.63290 R13 2.07561 -0.00961 -0.02120 0.00000 -0.02120 2.05441 R14 2.56843 0.04197 0.06633 0.00000 0.06595 2.63437 R15 2.07694 -0.00842 -0.01899 0.00000 -0.01899 2.05795 R16 2.56829 0.04087 0.06588 0.00000 0.06549 2.63378 R17 2.07706 -0.00809 -0.01831 0.00000 -0.01831 2.05875 R18 2.57241 0.03186 0.06879 0.00000 0.06879 2.64120 R19 2.07725 -0.00841 -0.01808 0.00000 -0.01808 2.05917 R20 2.05669 -0.00137 -0.05651 0.00000 -0.05651 2.00018 R21 2.57722 0.04193 0.08508 0.00000 0.08510 2.66232 R22 2.57657 0.04193 0.08247 0.00000 0.08249 2.65906 R23 2.56869 0.03360 0.06611 0.00000 0.06611 2.63481 R24 2.07647 -0.00768 -0.01702 0.00000 -0.01702 2.05945 R25 2.58006 0.03555 0.06989 0.00000 0.06988 2.64994 R26 2.07696 -0.00797 -0.01721 0.00000 -0.01721 2.05974 R27 2.58125 0.03634 0.07194 0.00000 0.07192 2.65317 R28 2.59052 -0.00312 -0.00213 0.00000 -0.00213 2.58839 R29 2.56841 0.03306 0.06514 0.00000 0.06514 2.63354 R30 2.07676 -0.00798 -0.01741 0.00000 -0.01741 2.05935 R31 2.07716 -0.00722 -0.01595 0.00000 -0.01595 2.06121 R32 2.68322 0.00922 0.01796 0.00000 0.01796 2.70117 R33 2.09951 -0.00810 -0.01885 0.00000 -0.01885 2.08066 R34 2.09440 -0.01117 -0.02667 0.00000 -0.02667 2.06774 R35 2.09971 -0.00816 -0.01897 0.00000 -0.01897 2.08075 A1 1.98528 0.00797 0.03622 0.00000 0.03721 2.02249 A2 1.97278 -0.00747 -0.03350 0.00000 -0.03357 1.93921 A3 2.01017 0.00122 -0.02564 0.00000 -0.02731 1.98286 A4 2.01795 -0.00651 0.00866 0.00000 0.00889 2.02685 A5 2.12392 -0.00123 -0.00721 0.00000 -0.00765 2.11627 A6 1.96638 0.00249 0.00244 0.00000 0.00327 1.96966 A7 1.96136 -0.00396 -0.03996 0.00000 -0.04208 1.91929 A8 2.08767 -0.00034 0.09093 0.00000 0.08955 2.17722 A9 2.01422 -0.00408 -0.03533 0.00000 -0.03497 1.97925 A10 2.09466 -0.00037 -0.02387 0.00000 -0.02707 2.06759 A11 2.21239 -0.00857 0.28382 0.00000 0.28375 2.49614 A12 1.95911 -0.01715 -0.18311 0.00000 -0.18317 1.77594 A13 2.11167 0.02572 -0.10059 0.00000 -0.10066 2.01101 A14 2.02157 0.00960 -0.13106 0.00000 -0.13149 1.89009 A15 2.20272 -0.01108 0.19541 0.00000 0.19450 2.39722 A16 2.05881 0.00148 -0.06452 0.00000 -0.06376 1.99504 A17 2.11443 -0.00163 0.04048 0.00000 0.04081 2.15524 A18 2.11077 -0.00404 -0.03729 0.00000 -0.03746 2.07331 A19 2.05798 0.00567 -0.00320 0.00000 -0.00340 2.05458 A20 2.09753 -0.00079 -0.00064 0.00000 -0.00103 2.09649 A21 2.09384 -0.00074 -0.00196 0.00000 -0.00176 2.09207 A22 2.09182 0.00153 0.00260 0.00000 0.00279 2.09462 A23 2.08647 0.00149 -0.00972 0.00000 -0.01053 2.07594 A24 2.09857 -0.00045 0.00579 0.00000 0.00617 2.10474 A25 2.09814 -0.00104 0.00391 0.00000 0.00428 2.10242 A26 2.10212 -0.00157 0.00625 0.00000 0.00584 2.10796 A27 2.08833 0.00201 -0.00229 0.00000 -0.00211 2.08622 A28 2.09273 -0.00044 -0.00397 0.00000 -0.00378 2.08895 A29 2.10696 0.00102 0.02803 0.00000 0.02827 2.13523 A30 2.14664 -0.00481 0.02386 0.00000 0.02347 2.17011 A31 2.02952 0.00379 -0.05203 0.00000 -0.05247 1.97705 A32 2.11369 0.01072 0.02534 0.00000 0.02532 2.13901 A33 2.09522 -0.01326 -0.03151 0.00000 -0.03153 2.06369 A34 2.07411 0.00252 0.00613 0.00000 0.00616 2.08027 A35 2.10028 -0.00088 -0.00082 0.00000 -0.00080 2.09947 A36 2.09233 0.00336 0.01026 0.00000 0.01025 2.10258 A37 2.09049 -0.00248 -0.00944 0.00000 -0.00945 2.08104 A38 2.11914 -0.00541 -0.01548 0.00000 -0.01550 2.10364 A39 2.08272 0.00409 0.01179 0.00000 0.01180 2.09452 A40 2.08130 0.00132 0.00372 0.00000 0.00373 2.08502 A41 2.05044 0.01015 0.02653 0.00000 0.02648 2.07693 A42 2.11175 -0.00507 -0.01314 0.00000 -0.01314 2.09861 A43 2.11388 -0.00482 -0.01233 0.00000 -0.01234 2.10155 A44 2.12036 -0.00453 -0.01236 0.00000 -0.01239 2.10797 A45 2.08125 0.00140 0.00387 0.00000 0.00389 2.08514 A46 2.08155 0.00314 0.00850 0.00000 0.00852 2.09007 A47 2.09903 -0.00169 -0.00336 0.00000 -0.00335 2.09568 A48 2.09063 0.00209 0.00640 0.00000 0.00639 2.09702 A49 2.09343 -0.00039 -0.00302 0.00000 -0.00302 2.09040 A50 1.98982 0.00616 0.01529 0.00000 0.01529 2.00511 A51 1.92607 0.00387 0.01382 0.00000 0.01377 1.93984 A52 1.88159 -0.00472 -0.01404 0.00000 -0.01400 1.86759 A53 1.92578 0.00373 0.01334 0.00000 0.01329 1.93907 A54 1.90433 -0.00008 -0.00201 0.00000 -0.00197 1.90237 A55 1.92092 -0.00285 -0.00949 0.00000 -0.00962 1.91130 A56 1.90448 -0.00005 -0.00193 0.00000 -0.00189 1.90259 D1 -2.43919 0.00419 0.07570 0.00000 0.07558 -2.36361 D2 -0.00788 0.00197 -0.00621 0.00000 -0.00475 -0.01264 D3 0.07696 0.00269 0.06696 0.00000 0.06661 0.14357 D4 2.50828 0.00047 -0.01495 0.00000 -0.01373 2.49454 D5 -1.81598 -0.00795 -0.02932 0.00000 -0.02874 -1.84472 D6 1.34543 -0.00733 -0.02699 0.00000 -0.02638 1.31905 D7 -0.57873 0.01024 0.03441 0.00000 0.03356 -0.54517 D8 2.58269 0.01086 0.03673 0.00000 0.03592 2.61861 D9 2.01129 -0.00428 -0.01126 0.00000 -0.01104 2.00025 D10 -1.11048 -0.00366 -0.00894 0.00000 -0.00869 -1.11916 D11 -1.98285 -0.00863 -0.12809 0.00000 -0.12629 -2.10913 D12 1.15642 -0.00709 -0.10934 0.00000 -0.10766 1.04876 D13 -0.75770 0.00816 -0.09904 0.00000 -0.10081 -0.85851 D14 2.38157 0.00970 -0.08029 0.00000 -0.08218 2.29939 D15 1.92901 -0.00475 -0.03350 0.00000 -0.03336 1.89566 D16 -1.21490 -0.00321 -0.01475 0.00000 -0.01473 -1.22963 D17 3.10767 -0.00081 -0.06284 0.00000 -0.06195 3.04573 D18 -0.04848 -0.00124 -0.09535 0.00000 -0.09608 -0.14456 D19 -0.03141 -0.00242 -0.08282 0.00000 -0.08210 -0.11351 D20 3.09562 -0.00285 -0.11533 0.00000 -0.11623 2.97939 D21 3.13965 -0.00040 -0.00842 0.00000 -0.00302 3.13662 D22 -0.00617 -0.00031 -0.01551 0.00000 -0.01077 -0.01694 D23 0.01136 0.00012 0.02155 0.00000 0.01987 0.03122 D24 -3.13446 0.00020 0.01446 0.00000 0.01212 -3.12234 D25 -3.13730 0.00036 0.01422 0.00000 0.01797 -3.11933 D26 -0.00906 -0.00020 -0.01642 0.00000 -0.01451 -0.02357 D27 -0.01055 -0.00002 -0.01886 0.00000 -0.01792 -0.02847 D28 3.11769 -0.00058 -0.04950 0.00000 -0.05040 3.06729 D29 -0.00407 -0.00009 -0.00928 0.00000 -0.00851 -0.01258 D30 3.13792 0.00003 -0.00662 0.00000 -0.00669 3.13123 D31 -3.14156 -0.00015 -0.00239 0.00000 -0.00076 3.14086 D32 0.00043 -0.00003 0.00027 0.00000 0.00106 0.00149 D33 -0.00430 -0.00003 -0.00625 0.00000 -0.00667 -0.01097 D34 -3.14133 0.00007 0.00389 0.00000 0.00338 -3.13796 D35 3.13690 -0.00014 -0.00890 0.00000 -0.00850 3.12840 D36 -0.00014 -0.00004 0.00124 0.00000 0.00156 0.00142 D37 0.00506 0.00013 0.00887 0.00000 0.00829 0.01335 D38 -3.13363 0.00025 0.01680 0.00000 0.01696 -3.11667 D39 -3.14108 0.00003 -0.00127 0.00000 -0.00175 3.14035 D40 0.00340 0.00016 0.00666 0.00000 0.00693 0.01034 D41 0.00250 -0.00010 0.00397 0.00000 0.00495 0.00745 D42 -3.12660 0.00048 0.03272 0.00000 0.03365 -3.09295 D43 3.14119 -0.00022 -0.00398 0.00000 -0.00374 3.13745 D44 0.01209 0.00036 0.02476 0.00000 0.02496 0.03705 D45 -3.13532 0.00088 0.00275 0.00000 0.00280 -3.13252 D46 -0.00835 0.00079 0.00254 0.00000 0.00256 -0.00580 D47 -0.01332 0.00009 0.00005 0.00000 0.00001 -0.01331 D48 3.11365 0.00000 -0.00016 0.00000 -0.00024 3.11341 D49 3.13435 -0.00063 -0.00213 0.00000 -0.00208 3.13227 D50 0.00752 -0.00095 -0.00346 0.00000 -0.00339 0.00413 D51 0.01213 -0.00013 -0.00007 0.00000 -0.00004 0.01209 D52 -3.11470 -0.00044 -0.00140 0.00000 -0.00135 -3.11605 D53 -0.03458 0.00134 0.00516 0.00000 0.00509 -0.02950 D54 3.11473 0.00037 0.00138 0.00000 0.00132 3.11605 D55 3.12162 0.00139 0.00521 0.00000 0.00517 3.12678 D56 -0.01226 0.00041 0.00142 0.00000 0.00139 -0.01086 D57 0.08089 -0.00203 -0.00828 0.00000 -0.00834 0.07256 D58 3.09602 -0.00005 0.00013 0.00000 0.00017 3.09618 D59 -3.06841 -0.00104 -0.00445 0.00000 -0.00455 -3.07296 D60 -0.05329 0.00093 0.00395 0.00000 0.00396 -0.04934 D61 -0.08215 0.00196 0.00814 0.00000 0.00820 -0.07395 D62 3.06776 0.00120 0.00511 0.00000 0.00522 3.07298 D63 -3.09711 0.00000 -0.00022 0.00000 -0.00026 -3.09737 D64 0.05280 -0.00075 -0.00325 0.00000 -0.00325 0.04955 D65 1.66040 -0.00136 -0.00510 0.00000 -0.00502 1.65538 D66 -1.61228 0.00176 0.00650 0.00000 0.00642 -1.60586 D67 0.03700 -0.00128 -0.00515 0.00000 -0.00505 0.03196 D68 -3.11938 -0.00095 -0.00373 0.00000 -0.00366 -3.12304 D69 -3.11291 -0.00054 -0.00215 0.00000 -0.00208 -3.11499 D70 0.01389 -0.00020 -0.00073 0.00000 -0.00069 0.01321 D71 1.07512 0.00065 0.00263 0.00000 0.00277 1.07789 D72 -3.12984 -0.00007 -0.00028 0.00000 -0.00028 -3.13012 D73 -1.05160 -0.00083 -0.00337 0.00000 -0.00351 -1.05511 Item Value Threshold Converged? Maximum Force 0.060783 0.000450 NO RMS Force 0.013392 0.000300 NO Maximum Displacement 1.706180 0.001800 NO RMS Displacement 0.510604 0.001200 NO Predicted change in Energy=-1.226553D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470518 -0.325606 -0.140361 2 6 0 0.849697 -0.394993 1.485604 3 35 0 2.338891 -0.607051 0.192096 4 6 0 0.508667 0.937551 2.250102 5 6 0 1.118014 2.041996 3.076368 6 6 0 0.116764 3.020781 3.320655 7 6 0 0.338896 4.179221 4.062196 8 6 0 1.591923 4.421194 4.623223 9 6 0 2.605592 3.482341 4.440108 10 6 0 2.379940 2.322667 3.693319 11 1 0 3.214086 1.671552 3.669559 12 1 0 3.581829 3.650509 4.894036 13 1 0 1.773159 5.322815 5.207279 14 1 0 -0.469229 4.895161 4.204788 15 1 0 -0.875103 2.871111 2.901505 16 8 0 -0.699356 1.026972 2.068944 17 1 0 0.505434 -1.339195 1.908209 18 6 0 -0.225268 -1.524530 -0.699836 19 6 0 0.424721 -2.460331 -1.528457 20 6 0 -0.273148 -3.556704 -2.033394 21 6 0 -1.618640 -3.761682 -1.695698 22 6 0 -2.278122 -2.800329 -0.913334 23 6 0 -1.589125 -1.701921 -0.402518 24 1 0 -2.113787 -0.974143 0.217804 25 1 0 -3.340213 -2.919320 -0.700296 26 8 0 -2.313661 -4.810557 -2.236926 27 6 0 -2.345937 -5.990567 -1.430876 28 1 0 -2.844128 -5.800079 -0.467648 29 1 0 -2.917422 -6.741195 -1.985163 30 1 0 -1.330096 -6.374838 -1.249810 31 1 0 0.227853 -4.264890 -2.693322 32 1 0 1.473631 -2.329048 -1.793498 33 1 0 0.181584 0.684522 -0.433599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.671034 0.000000 3 Br 1.918478 1.983893 0.000000 4 C 2.703948 1.573668 3.157674 0.000000 5 C 4.046249 2.922574 4.102075 1.507918 0.000000 6 C 4.827222 3.946151 5.280804 2.374767 1.421336 7 C 6.162164 5.274768 6.471943 3.717651 2.479236 8 C 6.817726 5.795792 6.743597 4.352116 2.877140 9 C 6.327693 5.181311 5.902530 3.958431 2.479369 10 C 5.035508 3.821167 4.565467 2.739175 1.432432 11 H 5.102087 3.824997 4.248617 3.142118 2.209666 12 H 7.129859 5.953825 6.463741 4.877996 3.458556 13 H 7.886620 6.884545 7.786875 5.438232 3.966581 14 H 6.857102 6.092557 7.366245 4.521034 3.454449 15 H 4.613311 3.955646 5.456030 2.465319 2.165761 16 O 2.842376 2.182163 3.927281 1.224799 2.312576 17 H 2.285874 1.090242 2.615844 2.302276 3.629367 18 C 1.494840 2.684688 2.865697 3.911858 5.365093 19 C 2.546755 3.678423 3.171592 5.082338 6.477347 20 C 3.817932 4.862154 4.525042 6.257627 7.706519 21 C 4.311644 5.248616 5.401622 6.494426 7.996535 22 C 3.778460 4.617769 5.229651 5.634294 7.134394 23 C 2.491004 3.349764 4.120876 4.289981 5.783439 24 H 2.688403 3.274900 4.467858 3.829109 5.264316 25 H 4.643549 5.357773 6.196384 6.196304 7.665092 26 O 5.679967 6.584928 6.724273 7.819188 9.325501 27 C 6.456751 7.073074 7.318736 8.348484 9.840542 28 H 6.408108 6.831873 7.366579 8.001441 9.474004 29 H 7.486068 8.155470 8.366421 9.414812 10.910925 30 H 6.408299 6.927665 6.986267 8.312730 9.775079 31 H 4.700474 5.729417 5.114870 7.182039 8.594098 32 H 2.784399 3.857768 2.767044 5.287015 6.553479 33 H 1.090794 2.301102 2.591067 2.715374 3.878080 6 7 8 9 10 6 C 0.000000 7 C 1.393273 0.000000 8 C 2.415354 1.394051 0.000000 9 C 2.767757 2.401327 1.393737 0.000000 10 C 2.397541 2.783653 2.426831 1.397662 0.000000 11 H 3.396403 3.835269 3.331880 2.059847 1.058450 12 H 3.857299 3.389410 2.151051 1.089664 2.156252 13 H 3.406222 2.162436 1.089444 2.160750 3.414842 14 H 2.153690 1.089022 2.155940 3.392044 3.872608 15 H 1.087147 2.128885 3.384270 3.854366 3.394563 16 O 2.491607 3.871394 4.826493 4.751203 3.714765 17 H 4.599506 5.926239 6.460173 5.836813 4.484375 18 C 6.077925 7.451711 8.184666 7.713724 6.394359 19 C 7.324706 8.680232 9.303812 8.700306 7.346216 20 C 8.490063 9.867894 10.556320 9.987068 8.625607 21 C 8.612620 10.002161 10.825707 10.390771 9.058115 22 C 7.586004 8.962076 9.888433 9.590722 8.316482 23 C 6.251079 7.631433 8.536374 8.241557 6.980448 24 H 5.528333 6.881291 7.889846 7.743426 6.568237 25 H 7.962634 9.306260 10.322256 10.136944 8.916413 26 O 9.905732 11.292967 12.146623 11.728341 10.396180 27 C 10.480760 11.866202 12.671370 12.195166 10.849015 28 H 10.046178 11.412167 12.250303 11.829997 10.515870 29 H 11.517558 12.900761 13.733312 13.278120 11.935693 30 H 10.547996 11.932775 12.632697 12.042790 10.669840 31 H 9.447817 10.814451 11.438556 10.796252 9.424253 32 H 7.524381 8.828043 9.314186 8.597175 7.250172 33 H 4.422299 5.696476 6.443851 6.120182 4.954567 11 12 13 14 15 11 H 0.000000 12 H 2.356024 0.000000 13 H 4.215753 2.483146 0.000000 14 H 4.923915 4.293634 2.493227 0.000000 15 H 4.330163 4.943873 4.282608 2.441323 0.000000 16 O 4.276970 5.761304 5.866577 4.424666 2.030982 17 H 4.416304 6.578488 7.541443 6.715016 4.540836 18 C 6.413712 8.518592 9.261416 8.082529 5.719580 19 C 7.202249 9.410532 10.381030 9.368699 7.052544 20 C 8.486408 10.714198 11.638752 10.506540 8.126030 21 C 9.036661 11.198662 11.903087 10.539346 8.104385 22 C 8.435933 10.472720 10.948070 9.417421 6.977584 23 C 7.143736 9.134591 9.598004 8.124218 5.686740 24 H 6.877539 8.700263 8.924958 7.283498 4.850007 25 H 9.117597 11.062272 11.356884 9.662739 7.251126 26 O 10.366305 12.537824 13.221327 11.794005 9.353124 27 C 10.753434 12.965078 13.748624 12.400879 9.973074 28 H 10.471089 12.623556 13.313260 11.910497 9.508826 29 H 11.846753 14.055288 14.807872 13.405741 10.974835 30 H 10.468723 12.742897 13.717116 12.550164 10.145344 31 H 9.200281 11.466066 12.519247 11.488097 9.134610 32 H 6.991350 9.215351 10.375529 9.588709 7.389266 33 H 5.196749 6.981578 7.474381 6.298227 4.125611 16 17 18 19 20 16 O 0.000000 17 H 2.660095 0.000000 18 C 3.794873 2.714806 0.000000 19 C 5.134797 3.615817 1.408838 0.000000 20 C 6.166110 4.589092 2.431132 1.394279 0.000000 21 C 6.160262 4.834075 2.817460 2.428334 1.402285 22 C 5.102423 4.224240 2.426408 2.792729 2.417965 23 C 3.787701 3.139778 1.407115 2.428683 2.798530 24 H 3.071124 3.138639 2.170597 3.420849 3.889147 25 H 5.496913 4.908167 3.412964 3.882171 3.404452 26 O 7.431235 6.097524 4.185930 3.677529 2.403595 27 C 8.012854 6.396489 4.997714 4.488722 3.253179 28 H 7.592297 6.063311 5.019229 4.792140 3.754228 29 H 9.038806 7.487048 6.009439 5.450164 4.139504 30 H 8.136263 6.220929 5.004859 4.298883 3.110149 31 H 7.179325 5.459929 3.418900 2.156872 1.089970 32 H 5.559065 3.952195 2.174766 1.089814 2.148470 33 H 2.675079 3.111973 2.261929 3.338853 4.555670 21 22 23 24 25 21 C 0.000000 22 C 1.403998 0.000000 23 C 2.432242 1.393610 0.000000 24 H 3.417168 2.154399 1.090747 0.000000 25 H 2.159678 1.089762 2.153379 2.476034 0.000000 26 O 1.369715 2.407109 3.681524 4.558917 2.644204 27 C 2.359453 3.232656 4.474681 5.285503 3.309817 28 H 2.676749 3.085044 4.286510 4.928783 2.932404 29 H 3.263145 4.133757 5.446413 6.225574 4.054178 30 H 2.666582 3.713366 4.756170 5.651157 4.035238 31 H 2.158242 3.404880 3.888187 4.978649 4.302767 32 H 3.409420 3.882325 3.421782 4.330205 4.971580 33 H 4.960084 4.292375 2.971782 2.905894 5.045975 26 27 28 29 30 26 O 0.000000 27 C 1.429400 0.000000 28 H 2.095446 1.101040 0.000000 29 H 2.038449 1.094199 1.787155 0.000000 30 H 2.094941 1.101083 1.798450 1.787335 0.000000 31 H 2.639194 3.346061 4.092371 4.065259 2.993796 32 H 4.549516 5.303519 5.696400 6.227770 4.952262 33 H 6.298740 7.206923 7.155847 8.194660 7.265394 31 32 33 31 H 0.000000 32 H 2.471665 0.000000 33 H 5.441063 3.549693 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.399811 -0.320182 -0.795639 2 6 0 0.582783 -0.177116 0.548383 3 35 0 0.150313 -2.010520 -0.074058 4 6 0 1.928676 0.579329 0.243763 5 6 0 3.428783 0.429785 0.277464 6 6 0 4.006051 1.590393 -0.305585 7 6 0 5.379891 1.785571 -0.430795 8 6 0 6.269330 0.821516 0.041302 9 6 0 5.761006 -0.325683 0.647966 10 6 0 4.382168 -0.519384 0.769394 11 1 0 4.128495 -1.405703 1.289399 12 1 0 6.447904 -1.074523 1.041384 13 1 0 7.345082 0.967755 -0.049571 14 1 0 5.758329 2.694274 -0.896641 15 1 0 3.348117 2.367522 -0.686480 16 8 0 1.521268 1.669128 -0.138979 17 1 0 -0.007326 0.138447 1.409091 18 6 0 -1.848225 -0.020000 -0.579918 19 6 0 -2.831279 -1.027662 -0.524717 20 6 0 -4.171071 -0.693278 -0.331952 21 6 0 -4.553139 0.644366 -0.155490 22 6 0 -3.579601 1.650231 -0.263502 23 6 0 -2.237673 1.326312 -0.454438 24 1 0 -1.492686 2.120407 -0.518757 25 1 0 -3.878676 2.695703 -0.191908 26 8 0 -5.876211 0.971745 -0.019757 27 6 0 -6.333678 1.079781 1.330145 28 1 0 -5.797878 1.876900 1.868484 29 1 0 -7.397751 1.331309 1.288259 30 1 0 -6.211322 0.126619 1.867633 31 1 0 -4.930757 -1.474676 -0.313840 32 1 0 -2.556250 -2.075230 -0.645773 33 1 0 0.118041 0.008532 -1.697640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7448448 0.1224115 0.1087947 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1669.2748819021 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.36D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999113 0.041216 -0.005474 0.006651 Ang= 4.83 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3339.89915731 A.U. after 17 cycles NFock= 17 Conv=0.56D-08 -V/T= 2.0070 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 -0.022700479 -0.011758344 0.062052825 2 6 -0.035504671 0.029909208 -0.041049067 3 35 0.050583942 -0.000104589 -0.006123194 4 6 -0.006147362 0.003753182 0.004560706 5 6 0.005870324 0.011351596 0.009780411 6 6 -0.006161796 0.011456823 0.000722887 7 6 0.000180193 -0.002334748 -0.001026179 8 6 -0.000652497 0.002073004 0.001407861 9 6 -0.002722079 -0.002632731 -0.002419489 10 6 -0.011423613 -0.001992490 -0.006100971 11 1 0.012298888 -0.019663993 -0.008412877 12 1 -0.001990571 -0.002784714 -0.002255413 13 1 -0.000217114 -0.001849841 -0.001448653 14 1 0.000972575 -0.002554470 -0.001141860 15 1 0.004674674 0.002159555 0.002230671 16 8 -0.006549503 -0.019732587 -0.007751614 17 1 0.009514539 0.000240946 0.004044218 18 6 0.003025398 -0.002619653 -0.005700425 19 6 -0.004090594 0.003204596 0.001226661 20 6 0.003535445 -0.003856923 0.000725098 21 6 -0.001780999 0.006810313 -0.006669607 22 6 -0.002650344 -0.002054609 0.003974362 23 6 -0.000436226 0.002722829 -0.000203005 24 1 0.001372627 -0.001823031 -0.001481044 25 1 0.002973743 -0.000735726 -0.000561375 26 8 0.003588996 0.005157243 0.001977168 27 6 -0.000571839 -0.005863204 0.003675315 28 1 0.001583501 -0.000282120 -0.001712887 29 1 0.000866270 0.002785539 -0.000270387 30 1 -0.002107824 0.001106343 0.000091276 31 1 -0.002063533 0.001327908 0.002225748 32 1 -0.002472813 -0.000626349 0.000079212 33 1 0.009202741 -0.000788963 -0.004446372 ------------------------------------------------------------------- Cartesian Forces: Max 0.062052825 RMS 0.011635196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064894792 RMS 0.011511117 Search for a local minimum. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00694 0.00849 0.01491 0.01527 0.02046 Eigenvalues --- 0.02070 0.02575 0.02629 0.02696 0.02754 Eigenvalues --- 0.02805 0.02817 0.02822 0.02825 0.02830 Eigenvalues --- 0.02832 0.02841 0.02846 0.02851 0.02853 Eigenvalues --- 0.02857 0.02859 0.02861 0.02862 0.02863 Eigenvalues --- 0.03097 0.03920 0.10118 0.10593 0.10861 Eigenvalues --- 0.12172 0.14030 0.14534 0.15955 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16073 Eigenvalues --- 0.17479 0.19293 0.20504 0.21561 0.21956 Eigenvalues --- 0.21984 0.22000 0.22687 0.22961 0.23579 Eigenvalues --- 0.23976 0.24824 0.24988 0.24994 0.25000 Eigenvalues --- 0.26527 0.31686 0.31960 0.31975 0.32051 Eigenvalues --- 0.32193 0.32259 0.33049 0.33203 0.33236 Eigenvalues --- 0.33243 0.33248 0.33280 0.33288 0.33306 Eigenvalues --- 0.33316 0.33631 0.43180 0.47548 0.50142 Eigenvalues --- 0.50427 0.50607 0.50724 0.51034 0.55897 Eigenvalues --- 0.56007 0.56372 0.56476 0.56735 0.56787 Eigenvalues --- 0.56856 0.59932 0.99485 RFO step: Lambda=-5.79600344D-02 EMin= 6.94184908D-03 Quartic linear search produced a step of -0.54457. Iteration 1 RMS(Cart)= 0.26172345 RMS(Int)= 0.02450112 Iteration 2 RMS(Cart)= 0.20394366 RMS(Int)= 0.00762108 Iteration 3 RMS(Cart)= 0.01595767 RMS(Int)= 0.00083221 Iteration 4 RMS(Cart)= 0.00002747 RMS(Int)= 0.00083219 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00083219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15780 -0.05743 0.06531 -0.29450 -0.23013 2.92767 R2 3.62540 0.02831 -0.01269 0.12505 0.11308 3.73848 R3 2.82484 -0.00359 -0.00079 -0.00620 -0.00699 2.81785 R4 2.06130 -0.00197 0.01583 -0.02014 -0.00431 2.05699 R5 3.74902 0.02009 -0.05789 0.10111 0.04323 3.79224 R6 2.97380 -0.02245 -0.04611 -0.02402 -0.07013 2.90367 R7 2.06026 -0.00165 0.01622 -0.01988 -0.00366 2.05660 R8 2.84955 -0.00937 -0.10130 0.04785 -0.05345 2.79610 R9 2.31454 0.00617 -0.00966 0.01196 0.00231 2.31684 R10 2.68594 0.00370 -0.05191 0.04495 -0.00694 2.67899 R11 2.70690 -0.02013 -0.05976 0.02172 -0.03808 2.66882 R12 2.63290 -0.00531 -0.03463 0.02724 -0.00734 2.62556 R13 2.05441 -0.00542 0.01155 -0.02004 -0.00849 2.04591 R14 2.63437 0.00249 -0.03591 0.04162 0.00576 2.64013 R15 2.05795 -0.00255 0.01034 -0.01498 -0.00464 2.05332 R16 2.63378 0.00353 -0.03566 0.04089 0.00521 2.63899 R17 2.05875 -0.00234 0.00997 -0.01426 -0.00429 2.05446 R18 2.64120 -0.00746 -0.03746 0.02458 -0.01293 2.62826 R19 2.05917 -0.00315 0.00985 -0.01565 -0.00581 2.05336 R20 2.00018 0.02198 0.03077 0.02298 0.05375 2.05393 R21 2.66232 -0.00585 -0.04634 0.03572 -0.01062 2.65170 R22 2.65906 -0.00162 -0.04492 0.03880 -0.00613 2.65294 R23 2.63481 -0.00316 -0.03600 0.02954 -0.00647 2.62834 R24 2.05945 -0.00247 0.00927 -0.01379 -0.00452 2.05493 R25 2.64994 -0.00250 -0.03805 0.03219 -0.00586 2.64407 R26 2.05974 -0.00316 0.00937 -0.01502 -0.00565 2.05410 R27 2.65317 -0.00318 -0.03916 0.03250 -0.00665 2.64652 R28 2.58839 -0.00541 0.00116 -0.00747 -0.00631 2.58207 R29 2.63354 -0.00325 -0.03547 0.02906 -0.00641 2.62713 R30 2.05935 -0.00293 0.00948 -0.01476 -0.00528 2.05408 R31 2.06121 -0.00272 0.00868 -0.01344 -0.00476 2.05646 R32 2.70117 0.00287 -0.00978 0.01342 0.00365 2.70482 R33 2.08066 -0.00226 0.01026 -0.01460 -0.00434 2.07632 R34 2.06774 -0.00223 0.01452 -0.01904 -0.00452 2.06322 R35 2.08075 -0.00232 0.01033 -0.01476 -0.00443 2.07631 A1 2.02249 0.00046 -0.02026 0.02799 0.00842 2.03091 A2 1.93921 0.00095 0.01828 -0.00757 0.01067 1.94988 A3 1.98286 0.00600 0.01487 0.01804 0.03390 2.01676 A4 2.02685 -0.00968 -0.00484 -0.04615 -0.05067 1.97617 A5 2.11627 -0.00231 0.00417 -0.01454 -0.01072 2.10555 A6 1.96966 0.00276 -0.00178 0.03836 0.03791 2.00757 A7 1.91929 0.00175 0.02291 0.01561 0.03820 1.95748 A8 2.17722 -0.00849 -0.04877 -0.01824 -0.07062 2.10660 A9 1.97925 0.00285 0.01905 -0.02086 -0.00707 1.97218 A10 2.06759 -0.00113 0.01474 -0.00768 0.00209 2.06968 A11 2.49614 -0.06489 -0.15452 -0.11265 -0.26718 2.22897 A12 1.77594 0.00844 0.09975 -0.01708 0.08267 1.85861 A13 2.01101 0.05643 0.05482 0.12951 0.18431 2.19532 A14 1.89009 0.04746 0.07160 0.08873 0.16034 2.05042 A15 2.39722 -0.06165 -0.10592 -0.11129 -0.21726 2.17996 A16 1.99504 0.01421 0.03472 0.02300 0.05766 2.05270 A17 2.15524 -0.00993 -0.02222 -0.01856 -0.04073 2.11451 A18 2.07331 0.00636 0.02040 0.00090 0.02127 2.09458 A19 2.05458 0.00357 0.00185 0.01769 0.01951 2.07409 A20 2.09649 -0.00099 0.00056 0.00004 0.00069 2.09718 A21 2.09207 -0.00106 0.00096 -0.00601 -0.00510 2.08698 A22 2.09462 0.00205 -0.00152 0.00598 0.00441 2.09903 A23 2.07594 0.00116 0.00574 0.00716 0.01291 2.08885 A24 2.10474 -0.00047 -0.00336 -0.00263 -0.00601 2.09873 A25 2.10242 -0.00069 -0.00233 -0.00447 -0.00682 2.09560 A26 2.10796 -0.00009 -0.00318 -0.00372 -0.00698 2.10098 A27 2.08622 0.00275 0.00115 0.01057 0.01176 2.09798 A28 2.08895 -0.00266 0.00206 -0.00682 -0.00472 2.08423 A29 2.13523 -0.00434 -0.01540 -0.00762 -0.02313 2.11210 A30 2.17011 -0.00882 -0.01278 -0.03144 -0.04417 2.12593 A31 1.97705 0.01319 0.02857 0.03933 0.06794 2.04499 A32 2.13901 0.00480 -0.01379 0.02526 0.01148 2.15049 A33 2.06369 -0.00677 0.01717 -0.03391 -0.01674 2.04695 A34 2.08027 0.00196 -0.00336 0.00849 0.00512 2.08539 A35 2.09947 -0.00034 0.00044 -0.00147 -0.00105 2.09843 A36 2.10258 0.00076 -0.00558 0.00879 0.00322 2.10580 A37 2.08104 -0.00042 0.00515 -0.00733 -0.00218 2.07886 A38 2.10364 -0.00184 0.00844 -0.01332 -0.00489 2.09874 A39 2.09452 0.00183 -0.00642 0.01186 0.00543 2.09995 A40 2.08502 0.00001 -0.00203 0.00150 -0.00053 2.08449 A41 2.07693 0.00327 -0.01442 0.02300 0.00854 2.08547 A42 2.09861 -0.00155 0.00716 -0.01058 -0.00346 2.09515 A43 2.10155 -0.00153 0.00672 -0.01012 -0.00344 2.09810 A44 2.10797 -0.00256 0.00675 -0.01257 -0.00583 2.10214 A45 2.08514 0.00037 -0.00212 0.00231 0.00019 2.08533 A46 2.09007 0.00219 -0.00464 0.01029 0.00565 2.09572 A47 2.09568 -0.00037 0.00182 -0.00276 -0.00095 2.09473 A48 2.09702 0.00014 -0.00348 0.00417 0.00069 2.09772 A49 2.09040 0.00024 0.00165 -0.00138 0.00027 2.09068 A50 2.00511 0.00302 -0.00833 0.01527 0.00695 2.01206 A51 1.93984 0.00045 -0.00750 0.01015 0.00267 1.94251 A52 1.86759 -0.00278 0.00762 -0.01736 -0.00975 1.85784 A53 1.93907 0.00039 -0.00724 0.00971 0.00249 1.94156 A54 1.90237 0.00114 0.00107 0.00192 0.00297 1.90534 A55 1.91130 -0.00035 0.00524 -0.00676 -0.00148 1.90982 A56 1.90259 0.00116 0.00103 0.00202 0.00303 1.90562 D1 -2.36361 0.00258 -0.04116 0.01099 -0.03061 -2.39422 D2 -0.01264 0.00519 0.00259 0.05049 0.05283 0.04020 D3 0.14357 0.00047 -0.03627 0.01253 -0.02341 0.12016 D4 2.49454 0.00309 0.00748 0.05203 0.06004 2.55458 D5 -1.84472 -0.00565 0.01565 -0.03310 -0.01658 -1.86130 D6 1.31905 -0.00500 0.01437 -0.02515 -0.00992 1.30914 D7 -0.54517 0.00856 -0.01828 0.04753 0.02817 -0.51700 D8 2.61861 0.00920 -0.01956 0.05549 0.03483 2.65344 D9 2.00025 -0.00472 0.00601 -0.03988 -0.03364 1.96661 D10 -1.11916 -0.00408 0.00473 -0.03193 -0.02698 -1.14614 D11 -2.10913 -0.00300 0.06877 0.01046 0.08113 -2.02800 D12 1.04876 -0.00099 0.05863 0.02929 0.08927 1.13803 D13 -0.85851 0.01313 0.05490 0.10486 0.15724 -0.70127 D14 2.29939 0.01514 0.04475 0.12369 0.16537 2.46476 D15 1.89566 -0.00749 0.01816 -0.04674 -0.02714 1.86852 D16 -1.22963 -0.00548 0.00802 -0.02792 -0.01900 -1.24864 D17 3.04573 0.00013 0.03373 0.01297 0.04751 3.09324 D18 -0.14456 0.00230 0.05232 0.02814 0.08035 -0.06421 D19 -0.11351 -0.00248 0.04471 -0.00854 0.03627 -0.07724 D20 2.97939 -0.00031 0.06329 0.00662 0.06911 3.04850 D21 3.13662 -0.00167 0.00165 -0.00311 0.00057 3.13720 D22 -0.01694 -0.00122 0.00586 0.00068 0.00825 -0.00869 D23 0.03122 -0.00063 -0.01082 -0.00963 -0.02095 0.01028 D24 -3.12234 -0.00017 -0.00660 -0.00583 -0.01327 -3.13561 D25 -3.11933 -0.00185 -0.00978 -0.00678 -0.01492 -3.13425 D26 -0.02357 -0.00056 0.00790 0.00203 0.01082 -0.01275 D27 -0.02847 0.00088 0.00976 0.00999 0.01995 -0.00853 D28 3.06729 0.00217 0.02745 0.01879 0.04569 3.11297 D29 -0.01258 0.00016 0.00463 0.00350 0.00847 -0.00411 D30 3.13123 0.00032 0.00364 0.00342 0.00706 3.13829 D31 3.14086 -0.00031 0.00041 -0.00015 0.00087 -3.14146 D32 0.00149 -0.00015 -0.00058 -0.00024 -0.00054 0.00094 D33 -0.01097 0.00051 0.00363 0.00342 0.00687 -0.00410 D34 -3.13796 -0.00001 -0.00184 -0.00130 -0.00339 -3.14134 D35 3.12840 0.00034 0.00463 0.00349 0.00828 3.13668 D36 0.00142 -0.00018 -0.00085 -0.00124 -0.00198 -0.00056 D37 0.01335 -0.00013 -0.00451 -0.00276 -0.00752 0.00583 D38 -3.11667 -0.00066 -0.00924 -0.00590 -0.01513 -3.13180 D39 3.14035 0.00040 0.00095 0.00198 0.00273 -3.14010 D40 0.01034 -0.00014 -0.00377 -0.00117 -0.00488 0.00545 D41 0.00745 -0.00069 -0.00269 -0.00450 -0.00681 0.00064 D42 -3.09295 -0.00136 -0.01832 -0.01083 -0.02881 -3.12176 D43 3.13745 -0.00012 0.00204 -0.00124 0.00085 3.13830 D44 0.03705 -0.00080 -0.01359 -0.00757 -0.02115 0.01590 D45 -3.13252 0.00086 -0.00153 0.00904 0.00755 -3.12497 D46 -0.00580 0.00077 -0.00139 0.00799 0.00663 0.00083 D47 -0.01331 0.00011 -0.00000 0.00050 0.00049 -0.01283 D48 3.11341 0.00002 0.00013 -0.00055 -0.00044 3.11297 D49 3.13227 -0.00067 0.00113 -0.00794 -0.00678 3.12549 D50 0.00413 -0.00082 0.00185 -0.01009 -0.00821 -0.00409 D51 0.01209 -0.00009 0.00002 -0.00050 -0.00047 0.01162 D52 -3.11605 -0.00025 0.00074 -0.00265 -0.00191 -3.11796 D53 -0.02950 0.00090 -0.00277 0.01099 0.00821 -0.02128 D54 3.11605 0.00022 -0.00072 0.00251 0.00179 3.11783 D55 3.12678 0.00098 -0.00281 0.01188 0.00908 3.13586 D56 -0.01086 0.00030 -0.00076 0.00341 0.00265 -0.00821 D57 0.07256 -0.00170 0.00454 -0.02085 -0.01633 0.05623 D58 3.09618 0.00001 -0.00009 0.00060 0.00051 3.09669 D59 -3.07296 -0.00102 0.00248 -0.01240 -0.00994 -3.08290 D60 -0.04934 0.00070 -0.00215 0.00905 0.00689 -0.04244 D61 -0.07395 0.00175 -0.00447 0.02089 0.01642 -0.05753 D62 3.07298 0.00114 -0.00284 0.01383 0.01100 3.08398 D63 -3.09737 0.00004 0.00014 -0.00057 -0.00045 -3.09782 D64 0.04955 -0.00058 0.00177 -0.00763 -0.00586 0.04369 D65 1.65538 -0.00082 0.00273 -0.00955 -0.00681 1.64857 D66 -1.60586 0.00125 -0.00349 0.01446 0.01096 -1.59489 D67 0.03196 -0.00093 0.00275 -0.01101 -0.00826 0.02370 D68 -3.12304 -0.00078 0.00199 -0.00883 -0.00682 -3.12986 D69 -3.11499 -0.00032 0.00113 -0.00396 -0.00283 -3.11781 D70 0.01321 -0.00017 0.00037 -0.00178 -0.00139 0.01181 D71 1.07789 -0.00000 -0.00151 0.00162 0.00007 1.07795 D72 -3.13012 -0.00007 0.00016 -0.00095 -0.00079 -3.13091 D73 -1.05511 -0.00014 0.00191 -0.00362 -0.00167 -1.05678 Item Value Threshold Converged? Maximum Force 0.064895 0.000450 NO RMS Force 0.011511 0.000300 NO Maximum Displacement 1.576978 0.001800 NO RMS Displacement 0.455106 0.001200 NO Predicted change in Energy=-4.428871D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210607 -0.168456 0.013486 2 6 0 0.330712 -0.133360 1.557678 3 35 0 2.097082 -0.206209 0.608074 4 6 0 -0.151985 1.167516 2.217779 5 6 0 0.650561 2.143983 2.987032 6 6 0 -0.008239 3.309533 3.453122 7 6 0 0.670852 4.273998 4.187317 8 6 0 2.025569 4.105278 4.484224 9 6 0 2.692665 2.960228 4.043726 10 6 0 2.017856 1.992853 3.306712 11 1 0 2.582542 1.113933 3.006762 12 1 0 3.743939 2.816008 4.277620 13 1 0 2.558298 4.858932 5.058815 14 1 0 0.141375 5.159078 4.529249 15 1 0 -1.057691 3.462133 3.235185 16 8 0 -1.358207 1.236687 2.009521 17 1 0 0.053090 -1.082241 2.012605 18 6 0 -0.301493 -1.435902 -0.582195 19 6 0 0.514847 -2.346916 -1.269698 20 6 0 -0.032389 -3.501970 -1.818211 21 6 0 -1.395946 -3.776667 -1.666663 22 6 0 -2.218399 -2.847408 -1.017523 23 6 0 -1.676929 -1.691869 -0.465937 24 1 0 -2.324285 -0.982341 0.045671 25 1 0 -3.286633 -3.035709 -0.947340 26 8 0 -1.939557 -4.885395 -2.251633 27 6 0 -2.016536 -6.043166 -1.413574 28 1 0 -2.656468 -5.861057 -0.539183 29 1 0 -2.457114 -6.835965 -2.021361 30 1 0 -1.019117 -6.358134 -1.077164 31 1 0 0.594528 -4.197673 -2.370026 32 1 0 1.577851 -2.154468 -1.394075 33 1 0 -0.093423 0.796160 -0.388937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549254 0.000000 3 Br 1.978319 2.006768 0.000000 4 C 2.602922 1.536558 3.088135 0.000000 5 C 3.792480 2.707701 3.643524 1.479634 0.000000 6 C 4.896468 3.944757 4.988699 2.476888 1.417662 7 C 6.112945 5.143492 5.909092 3.769134 2.445008 8 C 6.445649 5.422478 5.798152 4.302204 2.824696 9 C 5.673810 4.618392 4.710069 3.826217 2.439887 10 C 4.333906 3.228987 3.482068 2.564209 1.412279 11 H 4.028684 2.954035 2.780675 2.846577 2.189507 12 H 6.290811 5.267540 5.031054 4.705178 3.418512 13 H 7.499442 6.491770 6.758511 5.389218 3.911866 14 H 6.984235 6.072560 6.927244 4.621853 3.424690 15 H 5.016882 4.203483 5.505547 2.668461 2.171918 16 O 2.901683 2.221180 3.998128 1.226021 2.411195 17 H 2.203700 1.088304 2.630218 2.268382 3.422717 18 C 1.491141 2.583671 2.946532 3.826225 5.144061 19 C 2.546529 3.595524 3.257625 4.995838 6.189211 20 C 3.811361 4.782886 4.613410 6.173137 7.445372 21 C 4.292213 5.162500 5.488519 6.409467 7.803791 22 C 3.760297 4.527216 5.314309 5.554895 7.012943 23 C 2.472534 3.248783 4.195694 4.207597 5.661622 24 H 2.662540 3.171110 4.524065 3.749509 5.222567 25 H 4.623311 5.271046 6.277720 6.124630 7.603287 26 O 5.657162 6.499754 6.809343 7.733614 9.141360 27 C 6.442738 7.018811 7.421521 8.285964 9.669960 28 H 6.397755 6.791655 7.475944 7.954502 9.351539 29 H 7.464115 8.093602 8.462168 9.345567 10.741559 30 H 6.404205 6.892912 7.099077 8.260991 9.570344 31 H 4.697139 5.658188 5.201782 7.098626 8.301675 32 H 2.791922 3.788546 2.841463 5.203211 6.207306 33 H 1.088514 2.198456 2.607122 2.633686 3.710431 6 7 8 9 10 6 C 0.000000 7 C 1.389388 0.000000 8 C 2.415110 1.397097 0.000000 9 C 2.786702 2.415438 1.396494 0.000000 10 C 2.420774 2.791686 2.418457 1.390817 0.000000 11 H 3.425206 3.877406 3.382492 2.120431 1.086894 12 H 3.873268 3.402610 2.158170 1.086592 2.144669 13 H 3.400882 2.159654 1.087175 2.157206 3.402404 14 H 2.145052 1.086568 2.159331 3.402904 3.878242 15 H 1.082652 2.133903 3.388249 3.869215 3.409237 16 O 2.864104 4.252662 5.079656 4.849552 3.694902 17 H 4.622394 5.813802 6.075353 5.237782 3.871849 18 C 6.236100 7.503111 7.860566 7.049120 5.679731 19 C 7.387426 8.581367 8.776144 7.819280 6.483530 20 C 8.613020 9.850208 10.090892 9.140472 7.788544 21 C 8.851675 10.166314 10.567176 9.731959 8.347207 22 C 7.923345 9.281840 9.829564 9.135832 7.750677 23 C 6.569443 7.921895 8.474639 7.814885 6.439060 24 H 5.949367 7.331655 8.031553 7.529813 6.191959 25 H 8.388923 9.770271 10.426651 9.829242 8.457008 26 O 10.170106 11.496468 11.913277 11.074422 9.688478 27 C 10.732705 12.043085 12.414247 11.533421 10.155541 28 H 10.346561 11.667485 12.103054 11.288549 9.915851 29 H 11.785503 13.105843 13.495476 12.620258 11.241074 30 H 10.724232 11.983863 12.234465 11.262003 9.908610 31 H 9.520007 10.713253 10.861289 9.837375 8.519027 32 H 7.474377 8.561528 8.598794 7.548020 6.284208 33 H 4.591919 5.798411 6.260038 5.665155 4.421243 11 12 13 14 15 11 H 0.000000 12 H 2.420946 0.000000 13 H 4.270425 2.487881 0.000000 14 H 4.963915 4.304853 2.492396 0.000000 15 H 4.337916 4.955785 4.283929 2.447853 0.000000 16 O 4.066824 5.802622 6.144743 4.897237 2.558353 17 H 3.494231 5.826577 7.131128 6.730182 4.835273 18 C 5.263072 7.619847 8.923247 8.355643 6.255796 19 C 5.877155 8.237448 9.805611 9.492482 7.517440 20 C 7.171108 9.557021 11.131479 10.739376 8.665263 21 C 7.847753 10.257498 11.637941 10.981813 8.748872 22 C 7.411891 9.780710 10.914504 10.021928 7.696952 23 C 6.170515 8.497535 9.558924 8.671424 6.375382 24 H 6.102407 8.316260 9.115464 7.993683 5.615212 25 H 8.203759 10.534312 11.513577 10.435458 8.042614 26 O 9.170171 11.586409 12.985579 12.296425 10.028164 27 C 9.587228 12.002404 13.478748 12.863280 10.624549 28 H 9.416551 11.809244 13.170024 12.448305 10.184489 29 H 10.671505 13.087811 14.562069 13.911998 11.646479 30 H 9.245657 11.641533 13.276698 12.861756 10.725460 31 H 7.815063 10.163744 11.877128 11.634180 9.634358 32 H 5.573079 7.846381 9.580650 9.520357 7.740952 33 H 4.335036 6.370391 7.294912 6.578658 4.601248 16 17 18 19 20 16 O 0.000000 17 H 2.714626 0.000000 18 C 3.869932 2.642688 0.000000 19 C 5.206133 3.547695 1.403217 0.000000 20 C 6.234116 4.531838 2.422558 1.390858 0.000000 21 C 6.216870 4.785045 2.802334 2.419277 1.399182 22 C 5.155847 4.178176 2.419997 2.790112 2.418303 23 C 3.847846 3.083470 1.403873 2.424665 2.794570 24 H 3.116744 3.087187 2.166015 3.413639 3.882702 25 H 5.542131 4.871453 3.406430 3.876803 3.400870 26 O 7.481663 6.051310 4.167646 3.664993 2.395622 27 C 8.071383 6.374389 4.985924 4.482283 3.249345 28 H 7.652408 6.057261 5.012958 4.789580 3.753264 29 H 9.089737 7.461860 5.989873 5.435909 4.127479 30 H 8.205115 6.207363 4.998834 4.298835 3.111343 31 H 7.247474 5.404307 3.409776 2.154617 1.086981 32 H 5.630705 3.883303 2.169659 1.087421 2.142085 33 H 2.747061 3.052419 2.250054 3.320340 4.529953 21 22 23 24 25 21 C 0.000000 22 C 1.400476 0.000000 23 C 2.422205 1.390218 0.000000 24 H 3.406194 2.149435 1.088229 0.000000 25 H 2.154331 1.086971 2.151464 2.475582 0.000000 26 O 1.366375 2.398785 3.668281 4.545267 2.633843 27 C 2.363515 3.226526 4.466221 5.275988 3.297774 28 H 2.684177 3.082660 4.283338 4.924862 2.923404 29 H 3.257482 4.119862 5.430447 6.209282 4.035291 30 H 2.674599 3.710395 4.751878 5.644765 4.024548 31 H 2.152662 3.400741 3.881253 4.969248 4.293903 32 H 3.398427 3.877303 3.415997 4.321275 4.963805 33 H 4.923403 4.264532 2.950205 2.885948 5.019125 26 27 28 29 30 26 O 0.000000 27 C 1.431329 0.000000 28 H 2.097227 1.098743 0.000000 29 H 2.031161 1.091808 1.785228 0.000000 30 H 2.096556 1.098736 1.793719 1.785403 0.000000 31 H 2.628415 3.337409 4.085071 4.049033 2.990474 32 H 4.534923 5.295467 5.692021 6.212153 4.951311 33 H 6.257628 7.178065 7.135146 8.154825 7.246688 31 32 33 31 H 0.000000 32 H 2.468621 0.000000 33 H 5.416305 3.536901 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.352326 -0.062897 -0.819734 2 6 0 0.567764 0.216657 0.394956 3 35 0 0.513047 -1.712732 -0.154210 4 6 0 1.799279 1.084016 0.091525 5 6 0 3.224310 0.697281 0.186602 6 6 0 4.190410 1.657953 -0.205222 7 6 0 5.549715 1.377445 -0.141928 8 6 0 5.989060 0.133560 0.318077 9 6 0 5.055557 -0.824740 0.718612 10 6 0 3.693711 -0.549551 0.655222 11 1 0 3.014108 -1.325550 0.997716 12 1 0 5.388114 -1.791619 1.086353 13 1 0 7.052357 -0.087383 0.368418 14 1 0 6.267936 2.131679 -0.451636 15 1 0 3.873758 2.628669 -0.565186 16 8 0 1.376311 2.190450 -0.224750 17 1 0 0.000601 0.416822 1.301965 18 6 0 -1.819945 0.037025 -0.575577 19 6 0 -2.664183 -1.081151 -0.498353 20 6 0 -4.028910 -0.915001 -0.287640 21 6 0 -4.566218 0.366715 -0.125728 22 6 0 -3.730936 1.484494 -0.244923 23 6 0 -2.365855 1.324683 -0.454014 24 1 0 -1.725025 2.200562 -0.534120 25 1 0 -4.157929 2.481479 -0.172782 26 8 0 -5.914133 0.528951 0.028501 27 6 0 -6.370763 0.595487 1.383405 28 1 0 -5.935770 1.456557 1.909310 29 1 0 -7.455278 0.713258 1.338660 30 1 0 -6.129972 -0.326494 1.930389 31 1 0 -4.687438 -1.778958 -0.249606 32 1 0 -2.265610 -2.085976 -0.616455 33 1 0 0.082065 0.305508 -1.747335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8513757 0.1279425 0.1151882 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1696.8537013835 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.24D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.012483 0.000234 -0.002179 Ang= 1.45 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999480 -0.030424 0.005778 -0.009020 Ang= -3.70 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3339.95079275 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0070 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 -0.024645889 -0.007945647 0.039522997 2 6 -0.022835138 0.011271695 -0.030052853 3 35 0.029588003 -0.000814659 -0.005266575 4 6 0.000906136 0.003946125 0.007905317 5 6 -0.002411169 0.000689237 0.000244226 6 6 -0.001904616 -0.001265894 -0.002043511 7 6 -0.000959517 -0.000178311 -0.000435469 8 6 0.000438778 -0.000043501 0.000132370 9 6 0.000981172 -0.000627642 0.000206892 10 6 0.001727888 -0.005963141 -0.002087723 11 1 -0.002783694 0.000121122 -0.000553500 12 1 -0.000866027 0.000072870 -0.000077014 13 1 -0.000441263 -0.000606348 -0.000529999 14 1 0.000301705 -0.000795708 -0.000285254 15 1 -0.001952888 -0.002474541 -0.001841627 16 8 0.004309164 0.001589379 0.002503156 17 1 0.007850997 -0.000357641 0.005719103 18 6 0.007678563 -0.002468931 -0.007652538 19 6 -0.001206696 0.002903154 -0.000785391 20 6 0.002234451 -0.003304602 0.001199223 21 6 -0.001559737 0.002678234 -0.006016330 22 6 -0.002418278 -0.002002223 0.002643148 23 6 -0.001588383 0.003979398 0.001495623 24 1 0.000301314 -0.000508952 -0.000284581 25 1 0.001237229 -0.000477591 0.000067422 26 8 0.001601938 0.002598303 0.001219095 27 6 -0.000792427 -0.003750636 0.001754336 28 1 0.000801231 0.000312377 -0.000559777 29 1 0.000177942 0.001111401 -0.000332711 30 1 -0.000673854 0.000760392 -0.000139267 31 1 -0.001113055 0.000147984 0.000951036 32 1 -0.000971287 0.000238471 0.000186064 33 1 0.008987408 0.001165827 -0.006805887 ------------------------------------------------------------------- Cartesian Forces: Max 0.039522997 RMS 0.007368166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026268962 RMS 0.003692074 Search for a local minimum. Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 DE= -5.06D-02 DEPred=-4.43D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-01 DXNew= 8.4853D-01 1.7363D+00 Trust test= 1.14D+00 RLast= 5.79D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00694 0.00849 0.01491 0.01617 0.02050 Eigenvalues --- 0.02070 0.02559 0.02629 0.02691 0.02755 Eigenvalues --- 0.02803 0.02815 0.02822 0.02825 0.02829 Eigenvalues --- 0.02831 0.02840 0.02846 0.02851 0.02853 Eigenvalues --- 0.02857 0.02859 0.02861 0.02862 0.02863 Eigenvalues --- 0.03161 0.04122 0.10097 0.10269 0.10636 Eigenvalues --- 0.10926 0.14348 0.14535 0.15908 0.15988 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16044 0.16077 Eigenvalues --- 0.17385 0.19510 0.20487 0.21521 0.21957 Eigenvalues --- 0.21991 0.22002 0.22879 0.23073 0.23535 Eigenvalues --- 0.24000 0.24872 0.24885 0.24999 0.25115 Eigenvalues --- 0.27218 0.31673 0.31961 0.31976 0.32055 Eigenvalues --- 0.32193 0.32392 0.33046 0.33228 0.33238 Eigenvalues --- 0.33244 0.33271 0.33287 0.33301 0.33314 Eigenvalues --- 0.33404 0.33640 0.43178 0.50316 0.50430 Eigenvalues --- 0.50478 0.50547 0.50655 0.52403 0.55896 Eigenvalues --- 0.56187 0.56380 0.56465 0.56748 0.56795 Eigenvalues --- 0.56821 0.63565 0.99749 RFO step: Lambda=-1.52314549D-02 EMin= 6.93951362D-03 Quartic linear search produced a step of 0.21394. Iteration 1 RMS(Cart)= 0.05128731 RMS(Int)= 0.00326756 Iteration 2 RMS(Cart)= 0.00768569 RMS(Int)= 0.00108820 Iteration 3 RMS(Cart)= 0.00003040 RMS(Int)= 0.00108815 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00108815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92767 -0.02627 -0.07489 -0.14799 -0.22347 2.70420 R2 3.73848 0.01311 0.02918 0.06163 0.09135 3.82983 R3 2.81785 -0.00066 -0.00119 -0.00142 -0.00261 2.81524 R4 2.05699 0.00104 -0.00714 0.00686 -0.00029 2.05671 R5 3.79224 0.01635 0.03199 0.08516 0.11702 3.90927 R6 2.90367 -0.00251 0.00311 -0.00823 -0.00512 2.89855 R7 2.05660 0.00070 -0.00716 0.00564 -0.00152 2.05508 R8 2.79610 -0.01536 0.02836 -0.04377 -0.01540 2.78070 R9 2.31684 -0.00458 0.00429 -0.00699 -0.00271 2.31414 R10 2.67899 -0.00584 0.01891 -0.01985 -0.00090 2.67809 R11 2.66882 -0.00335 0.01533 -0.01191 0.00346 2.67228 R12 2.62556 -0.00139 0.01204 -0.00710 0.00493 2.63050 R13 2.04591 0.00191 -0.00635 0.00972 0.00336 2.04928 R14 2.64013 0.00256 0.01534 -0.00007 0.01523 2.65536 R15 2.05332 -0.00088 -0.00505 -0.00066 -0.00572 2.04760 R16 2.63899 0.00192 0.01512 -0.00121 0.01387 2.65287 R17 2.05446 -0.00092 -0.00484 -0.00088 -0.00572 2.04874 R18 2.62826 -0.00090 0.01195 -0.00565 0.00630 2.63457 R19 2.05336 -0.00086 -0.00511 -0.00051 -0.00562 2.04774 R20 2.05393 -0.00139 -0.00059 -0.00648 -0.00707 2.04687 R21 2.65170 -0.00241 0.01593 -0.01054 0.00541 2.65711 R22 2.65294 0.00137 0.01634 -0.00313 0.01322 2.66616 R23 2.62834 0.00088 0.01276 -0.00283 0.00993 2.63827 R24 2.05493 -0.00093 -0.00461 -0.00100 -0.00561 2.04932 R25 2.64407 0.00053 0.01370 -0.00375 0.00992 2.65399 R26 2.05410 -0.00122 -0.00489 -0.00181 -0.00670 2.04740 R27 2.64652 0.00029 0.01396 -0.00419 0.00976 2.65628 R28 2.58207 -0.00211 -0.00181 -0.00378 -0.00558 2.57649 R29 2.62713 0.00061 0.01256 -0.00306 0.00951 2.63665 R30 2.05408 -0.00113 -0.00485 -0.00154 -0.00639 2.04768 R31 2.05646 -0.00064 -0.00443 -0.00009 -0.00452 2.05194 R32 2.70482 0.00172 0.00462 0.00254 0.00716 2.71198 R33 2.07632 -0.00086 -0.00496 -0.00073 -0.00569 2.07064 R34 2.06322 -0.00069 -0.00667 0.00058 -0.00609 2.05713 R35 2.07631 -0.00087 -0.00501 -0.00074 -0.00575 2.07056 A1 2.03091 0.00540 0.00976 0.04904 0.05826 2.08918 A2 1.94988 0.00104 -0.00490 0.05382 0.04766 1.99754 A3 2.01676 -0.00103 0.00141 -0.00573 -0.00972 2.00704 A4 1.97617 -0.00276 -0.00894 -0.07345 -0.08736 1.88881 A5 2.10555 -0.00418 -0.00393 -0.02869 -0.03914 2.06641 A6 2.00757 0.00279 0.00881 0.03198 0.04148 2.04905 A7 1.95748 0.00287 -0.00083 0.05453 0.05317 2.01065 A8 2.10660 0.00138 0.00405 0.01173 0.01239 2.11899 A9 1.97218 -0.00221 -0.00900 -0.05103 -0.06204 1.91014 A10 2.06968 -0.00411 -0.00535 -0.02713 -0.03683 2.03284 A11 2.22897 -0.00344 0.00355 -0.00965 -0.00614 2.22282 A12 1.85861 0.00461 -0.02150 0.02987 0.00833 1.86695 A13 2.19532 -0.00118 0.01790 -0.02032 -0.00247 2.19286 A14 2.05042 -0.00416 0.00617 -0.02634 -0.02023 2.03020 A15 2.17996 -0.00436 -0.00487 -0.00923 -0.01416 2.16580 A16 2.05270 0.00852 -0.00131 0.03544 0.03420 2.08690 A17 2.11451 -0.00390 0.00002 -0.01944 -0.01938 2.09513 A18 2.09458 -0.00123 -0.00346 -0.01019 -0.01368 2.08090 A19 2.07409 0.00513 0.00345 0.02964 0.03307 2.10716 A20 2.09718 -0.00087 -0.00007 -0.00284 -0.00295 2.09423 A21 2.08698 0.00030 -0.00147 0.00160 0.00016 2.08713 A22 2.09903 0.00058 0.00154 0.00123 0.00279 2.10182 A23 2.08885 0.00167 0.00051 0.01134 0.01177 2.10062 A24 2.09873 -0.00084 0.00003 -0.00590 -0.00583 2.09290 A25 2.09560 -0.00083 -0.00054 -0.00545 -0.00595 2.08964 A26 2.10098 -0.00162 -0.00024 -0.00547 -0.00575 2.09523 A27 2.09798 0.00079 0.00206 0.00101 0.00309 2.10107 A28 2.08423 0.00083 -0.00182 0.00446 0.00266 2.08688 A29 2.11210 -0.00381 0.00110 -0.01906 -0.01792 2.09418 A30 2.12593 -0.00063 -0.00443 -0.00349 -0.00795 2.11798 A31 2.04499 0.00444 0.00331 0.02245 0.02573 2.07072 A32 2.15049 0.00396 0.00787 0.01346 0.02132 2.17181 A33 2.04695 -0.00579 -0.01033 -0.02032 -0.03065 2.01631 A34 2.08539 0.00182 0.00241 0.00662 0.00898 2.09437 A35 2.09843 -0.00056 -0.00040 -0.00287 -0.00333 2.09509 A36 2.10580 -0.00011 0.00288 -0.00280 0.00011 2.10591 A37 2.07886 0.00068 -0.00249 0.00572 0.00326 2.08212 A38 2.09874 -0.00069 -0.00436 -0.00097 -0.00545 2.09329 A39 2.09995 0.00101 0.00369 0.00393 0.00763 2.10758 A40 2.08449 -0.00031 0.00068 -0.00299 -0.00230 2.08219 A41 2.08547 0.00143 0.00749 0.00402 0.01125 2.09672 A42 2.09515 -0.00060 -0.00355 -0.00053 -0.00422 2.09093 A43 2.09810 -0.00071 -0.00338 -0.00108 -0.00459 2.09351 A44 2.10214 -0.00107 -0.00390 -0.00209 -0.00607 2.09607 A45 2.08533 -0.00000 0.00087 -0.00183 -0.00094 2.08439 A46 2.09572 0.00107 0.00303 0.00392 0.00696 2.10268 A47 2.09473 -0.00085 -0.00092 -0.00322 -0.00417 2.09056 A48 2.09772 0.00055 0.00152 0.00188 0.00341 2.10112 A49 2.09068 0.00031 -0.00059 0.00136 0.00079 2.09147 A50 2.01206 0.00195 0.00476 0.00617 0.01093 2.02299 A51 1.94251 -0.00028 0.00352 -0.00413 -0.00062 1.94189 A52 1.85784 -0.00111 -0.00508 -0.00368 -0.00875 1.84908 A53 1.94156 -0.00034 0.00338 -0.00446 -0.00109 1.94047 A54 1.90534 0.00083 0.00022 0.00570 0.00592 1.91126 A55 1.90982 0.00007 -0.00237 0.00101 -0.00139 1.90843 A56 1.90562 0.00085 0.00025 0.00588 0.00613 1.91176 D1 -2.39422 0.00214 0.00962 0.00676 0.01479 -2.37943 D2 0.04020 0.00224 0.01029 0.06574 0.07663 0.11683 D3 0.12016 0.00358 0.00924 0.09807 0.10805 0.22822 D4 2.55458 0.00368 0.00991 0.15705 0.16989 2.72447 D5 -1.86130 -0.00250 -0.00969 -0.00155 -0.01130 -1.87259 D6 1.30914 -0.00211 -0.00777 0.00799 0.00019 1.30933 D7 -0.51700 0.00696 0.01321 0.05949 0.06987 -0.44712 D8 2.65344 0.00735 0.01514 0.06903 0.08136 2.73480 D9 1.96661 -0.00649 -0.00956 -0.13622 -0.14294 1.82367 D10 -1.14614 -0.00611 -0.00763 -0.12668 -0.13145 -1.27759 D11 -2.02800 -0.00227 -0.00966 -0.03093 -0.04026 -2.06826 D12 1.13803 -0.00179 -0.00394 -0.02621 -0.03004 1.10799 D13 -0.70127 0.00470 0.01207 0.01439 0.02455 -0.67672 D14 2.46476 0.00518 0.01780 0.01911 0.03476 2.49952 D15 1.86852 -0.00558 -0.01294 -0.13067 -0.14169 1.72683 D16 -1.24864 -0.00510 -0.00722 -0.12595 -0.13147 -1.38011 D17 3.09324 -0.00063 -0.00309 -0.01263 -0.01568 3.07756 D18 -0.06421 -0.00090 -0.00336 -0.02247 -0.02558 -0.08979 D19 -0.07724 -0.00113 -0.00980 -0.01753 -0.02759 -0.10483 D20 3.04850 -0.00140 -0.01008 -0.02737 -0.03748 3.01102 D21 3.13720 -0.00027 -0.00052 -0.00625 -0.00679 3.13041 D22 -0.00869 -0.00019 -0.00054 -0.00440 -0.00498 -0.01367 D23 0.01028 0.00009 -0.00023 0.00322 0.00306 0.01333 D24 -3.13561 0.00017 -0.00025 0.00507 0.00486 -3.13075 D25 -3.13425 0.00038 0.00065 0.00950 0.01018 -3.12406 D26 -0.01275 0.00014 -0.00079 0.00382 0.00315 -0.00960 D27 -0.00853 0.00001 0.00043 -0.00086 -0.00048 -0.00901 D28 3.11297 -0.00024 -0.00101 -0.00654 -0.00752 3.10546 D29 -0.00411 -0.00007 -0.00001 -0.00251 -0.00252 -0.00662 D30 3.13829 0.00002 0.00008 0.00011 0.00020 3.13849 D31 -3.14146 -0.00013 0.00002 -0.00424 -0.00423 3.13750 D32 0.00094 -0.00004 0.00011 -0.00162 -0.00152 -0.00057 D33 -0.00410 0.00001 0.00004 -0.00041 -0.00036 -0.00446 D34 -3.14134 0.00005 -0.00000 0.00168 0.00170 -3.13964 D35 3.13668 -0.00009 -0.00005 -0.00305 -0.00310 3.13358 D36 -0.00056 -0.00004 -0.00009 -0.00096 -0.00104 -0.00160 D37 0.00583 0.00009 0.00016 0.00278 0.00297 0.00881 D38 -3.13180 0.00012 0.00039 0.00342 0.00385 -3.12795 D39 -3.14010 0.00005 0.00021 0.00069 0.00091 -3.13919 D40 0.00545 0.00007 0.00044 0.00133 0.00179 0.00724 D41 0.00064 -0.00013 -0.00040 -0.00223 -0.00262 -0.00198 D42 -3.12176 0.00015 0.00103 0.00346 0.00458 -3.11718 D43 3.13830 -0.00015 -0.00062 -0.00287 -0.00349 3.13481 D44 0.01590 0.00013 0.00081 0.00282 0.00371 0.01961 D45 -3.12497 0.00046 0.00221 0.00794 0.01037 -3.11460 D46 0.00083 0.00057 0.00196 0.01183 0.01390 0.01472 D47 -0.01283 -0.00005 0.00011 -0.00222 -0.00221 -0.01504 D48 3.11297 0.00006 -0.00014 0.00166 0.00132 3.11429 D49 3.12549 -0.00038 -0.00190 -0.00955 -0.01127 3.11422 D50 -0.00409 -0.00049 -0.00248 -0.01153 -0.01382 -0.01791 D51 0.01162 -0.00006 -0.00011 -0.00052 -0.00058 0.01103 D52 -3.11796 -0.00017 -0.00070 -0.00250 -0.00313 -3.12109 D53 -0.02128 0.00085 0.00285 0.01856 0.02128 -0.00000 D54 3.11783 0.00026 0.00066 0.00633 0.00684 3.12467 D55 3.13586 0.00074 0.00305 0.01481 0.01782 -3.12950 D56 -0.00821 0.00016 0.00087 0.00258 0.00339 -0.00482 D57 0.05623 -0.00146 -0.00528 -0.03179 -0.03719 0.01904 D58 3.09669 -0.00018 0.00014 -0.00460 -0.00440 3.09230 D59 -3.08290 -0.00089 -0.00310 -0.01968 -0.02298 -3.10588 D60 -0.04244 0.00039 0.00232 0.00750 0.00981 -0.03263 D61 -0.05753 0.00137 0.00527 0.02913 0.03448 -0.02305 D62 3.08398 0.00093 0.00347 0.01974 0.02342 3.10740 D63 -3.09782 0.00008 -0.00015 0.00187 0.00161 -3.09621 D64 0.04369 -0.00036 -0.00195 -0.00752 -0.00945 0.03425 D65 1.64857 -0.00051 -0.00253 -0.00854 -0.01094 1.63763 D66 -1.59489 0.00090 0.00372 0.01914 0.02272 -1.57217 D67 0.02370 -0.00063 -0.00285 -0.01308 -0.01574 0.00796 D68 -3.12986 -0.00051 -0.00224 -0.01111 -0.01318 3.14014 D69 -3.11781 -0.00018 -0.00105 -0.00364 -0.00456 -3.12237 D70 0.01181 -0.00007 -0.00045 -0.00166 -0.00201 0.00980 D71 1.07795 -0.00024 0.00061 -0.00445 -0.00381 1.07414 D72 -3.13091 -0.00007 -0.00023 -0.00209 -0.00232 -3.13323 D73 -1.05678 0.00011 -0.00111 0.00032 -0.00082 -1.05759 Item Value Threshold Converged? Maximum Force 0.026269 0.000450 NO RMS Force 0.003692 0.000300 NO Maximum Displacement 0.260104 0.001800 NO RMS Displacement 0.052535 0.001200 NO Predicted change in Energy=-1.100910D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214170 -0.189385 0.089821 2 6 0 0.353212 -0.097242 1.511066 3 35 0 2.186521 -0.169723 0.555440 4 6 0 -0.145488 1.185929 2.187426 5 6 0 0.648427 2.154789 2.959612 6 6 0 -0.037971 3.307311 3.416730 7 6 0 0.635280 4.267972 4.166080 8 6 0 1.994302 4.091237 4.476383 9 6 0 2.678810 2.946262 4.039078 10 6 0 2.013942 1.981393 3.283669 11 1 0 2.557734 1.096019 2.977682 12 1 0 3.723533 2.803472 4.288855 13 1 0 2.516987 4.839345 5.061631 14 1 0 0.103961 5.147707 4.509340 15 1 0 -1.087677 3.429680 3.173557 16 8 0 -1.354385 1.241972 2.000220 17 1 0 0.190731 -1.025749 2.053406 18 6 0 -0.275252 -1.455803 -0.523399 19 6 0 0.532032 -2.355065 -1.242204 20 6 0 -0.030287 -3.501527 -1.806603 21 6 0 -1.403234 -3.755877 -1.655751 22 6 0 -2.216703 -2.846934 -0.957242 23 6 0 -1.657743 -1.702454 -0.387629 24 1 0 -2.290347 -1.002491 0.149878 25 1 0 -3.280069 -3.038431 -0.875107 26 8 0 -1.960504 -4.845630 -2.256421 27 6 0 -2.047885 -6.029774 -1.450358 28 1 0 -2.676265 -5.864390 -0.568077 29 1 0 -2.502839 -6.789559 -2.083417 30 1 0 -1.054966 -6.365453 -1.131020 31 1 0 0.577867 -4.194211 -2.375961 32 1 0 1.591101 -2.163089 -1.374688 33 1 0 -0.029030 0.751114 -0.400941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431000 0.000000 3 Br 2.026661 2.068695 0.000000 4 C 2.533928 1.533849 3.152687 0.000000 5 C 3.730876 2.693897 3.680914 1.471483 0.000000 6 C 4.833093 3.921169 5.022461 2.454183 1.417183 7 C 6.054854 5.117007 5.927580 3.744818 2.433368 8 C 6.382361 5.387917 5.793663 4.273037 2.803891 9 C 5.612786 4.589354 4.699729 3.808418 2.431898 10 C 4.260531 3.197010 3.478551 2.549049 1.414111 11 H 3.935009 2.904264 2.758108 2.817800 2.183294 12 H 6.237364 5.243025 5.014048 4.690605 3.412323 13 H 7.437068 6.454326 6.745793 5.356984 3.888038 14 H 6.930285 6.046592 6.945894 4.598826 3.414039 15 H 4.929693 4.156828 5.525451 2.625756 2.164527 16 O 2.856357 2.224557 4.076553 1.224589 2.401026 17 H 2.134413 1.087500 2.638154 2.241098 3.338639 18 C 1.489761 2.525808 2.979635 3.787369 5.101071 19 C 2.562322 3.565142 3.277892 4.975945 6.165029 20 C 3.824456 4.768979 4.646978 6.159365 7.427743 21 C 4.287527 5.147761 5.534999 6.385404 7.774758 22 C 3.750740 4.500868 5.370666 5.517504 6.969071 23 C 2.453853 3.197763 4.244645 4.154585 5.603639 24 H 2.633886 3.108169 4.571687 3.679837 5.147758 25 H 4.610624 5.248346 6.337156 6.086864 7.556962 26 O 5.649307 6.488022 6.853355 7.708551 9.111497 27 C 6.449743 7.051966 7.502907 8.301744 9.680134 28 H 6.402587 6.838169 7.572200 7.981518 9.370454 29 H 7.461059 8.115691 8.530879 9.349097 10.740763 30 H 6.422225 6.946514 7.192945 8.298350 9.603611 31 H 4.717095 5.651956 5.232340 7.091802 8.293559 32 H 2.817131 3.758679 2.837856 5.188479 6.190223 33 H 1.088363 2.126403 2.582880 2.627217 3.704399 6 7 8 9 10 6 C 0.000000 7 C 1.391999 0.000000 8 C 2.422300 1.405156 0.000000 9 C 2.810439 2.437018 1.403836 0.000000 10 C 2.446653 2.812081 2.423715 1.394153 0.000000 11 H 3.438060 3.894792 3.396306 2.136497 1.083155 12 H 3.894017 3.420108 2.164197 1.083616 2.146838 13 H 3.403033 2.160856 1.084149 2.157675 3.403247 14 H 2.144994 1.083541 2.165780 3.420139 3.895618 15 H 1.084431 2.157873 3.410807 3.894771 3.424865 16 O 2.829324 4.219763 5.046128 4.829928 3.679621 17 H 4.548227 5.717035 5.941989 5.090216 3.725661 18 C 6.186128 7.455326 7.805022 6.994345 5.616805 19 C 7.354800 8.551305 8.740440 7.784900 6.440843 20 C 8.581582 9.822476 10.061061 9.115107 7.755782 21 C 8.802423 10.120841 10.522525 9.696022 8.306097 22 C 7.858323 9.219769 9.767040 9.082422 7.693922 23 C 6.495734 7.851128 8.400173 7.746740 6.366351 24 H 5.858320 7.243408 7.938698 7.443860 6.103369 25 H 8.318624 9.701909 10.358069 9.771079 8.397655 26 O 10.116878 11.447461 11.867550 11.039480 9.648682 27 C 10.719583 12.032760 12.405660 11.534503 10.153238 28 H 10.342117 11.663762 12.098566 11.292931 9.919189 29 H 11.758996 13.083310 13.477648 12.614303 11.231052 30 H 10.736791 11.999414 12.250853 11.286232 9.928622 31 H 9.497756 10.696268 10.844795 9.826141 8.498930 32 H 7.452304 8.542379 8.574042 7.523127 6.249465 33 H 4.594436 5.802352 6.248087 5.644895 4.389040 11 12 13 14 15 11 H 0.000000 12 H 2.448194 0.000000 13 H 4.284506 2.489521 0.000000 14 H 4.978268 4.318027 2.494556 0.000000 15 H 4.332824 4.978330 4.306458 2.481116 0.000000 16 O 4.035023 5.784581 6.107442 4.865925 2.496782 17 H 3.310421 5.669290 6.990007 6.644599 4.768638 18 C 5.176406 7.568982 8.866682 8.311355 6.180248 19 C 5.815573 8.209068 9.769233 9.463356 7.455580 20 C 7.122125 9.539328 11.100963 10.710668 8.600099 21 C 7.790948 10.229719 11.591773 10.934066 8.663373 22 C 7.336604 9.733192 10.849587 9.959081 7.598295 23 C 6.076760 8.433919 9.482507 8.602826 6.272625 24 H 5.992004 8.233057 9.020134 7.909650 5.498472 25 H 8.125121 10.480685 11.441593 10.366136 7.939441 26 O 9.116660 11.561041 12.938336 12.243542 9.936158 27 C 9.570590 12.011413 13.467806 12.848522 10.572789 28 H 9.402896 11.818588 13.161817 12.440905 10.144121 29 H 10.649247 13.091975 14.542413 13.883738 11.578917 30 H 9.252384 11.673829 13.291173 12.872826 10.699304 31 H 7.782538 10.162802 11.860990 11.614792 9.575746 32 H 5.522616 7.828774 9.556021 9.501637 7.690348 33 H 4.269122 6.347290 7.282549 6.592312 4.590478 16 17 18 19 20 16 O 0.000000 17 H 2.744588 0.000000 18 C 3.848528 2.653678 0.000000 19 C 5.197168 3.569959 1.406080 0.000000 20 C 6.224622 4.591078 2.427263 1.396110 0.000000 21 C 6.192496 4.873620 2.800876 2.424573 1.404434 22 C 5.119504 4.263385 2.427488 2.806900 2.435225 23 C 3.803089 3.135831 1.410869 2.439532 2.810474 24 H 3.055716 3.127252 2.172418 3.425372 3.896263 25 H 5.504326 4.967245 3.414283 3.890226 3.412217 26 O 7.452869 6.147675 4.163455 3.666645 2.394720 27 C 8.078720 6.505999 4.992262 4.494751 3.254173 28 H 7.670977 6.205183 5.020209 4.802393 3.757428 29 H 9.082980 7.588816 5.987049 5.439009 4.123263 30 H 8.232085 6.340724 5.008175 4.314410 3.115839 31 H 7.241315 5.459700 3.414480 2.161010 1.083435 32 H 5.626751 3.873810 2.169843 1.084451 2.146362 33 H 2.786231 3.037985 2.223984 3.266629 4.478933 21 22 23 24 25 21 C 0.000000 22 C 1.405640 0.000000 23 C 2.426821 1.395253 0.000000 24 H 3.410044 2.152466 1.085840 0.000000 25 H 2.155607 1.083588 2.157408 2.484994 0.000000 26 O 1.363420 2.397559 3.669278 4.546294 2.629686 27 C 2.372418 3.225233 4.472952 5.281394 3.285928 28 H 2.692484 3.076961 4.288550 4.929752 2.906010 29 H 3.255035 4.110284 5.428492 6.206684 4.016847 30 H 2.684496 3.709422 4.760203 5.650507 4.010692 31 H 2.153045 3.411384 3.893620 4.979316 4.297914 32 H 3.403236 3.891180 3.426582 4.328617 4.974344 33 H 4.876060 4.247509 2.944975 2.914118 5.015450 26 27 28 29 30 26 O 0.000000 27 C 1.435120 0.000000 28 H 2.097782 1.095734 0.000000 29 H 2.025566 1.088587 1.783891 0.000000 30 H 2.096757 1.095694 1.787898 1.784170 0.000000 31 H 2.623350 3.334757 4.080113 4.038832 2.988363 32 H 4.537332 5.310292 5.706196 6.218270 4.972013 33 H 6.204590 7.152446 7.127460 8.112472 7.227108 31 32 33 31 H 0.000000 32 H 2.480857 0.000000 33 H 5.359596 3.473555 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.330690 -0.047795 -0.735015 2 6 0 0.568209 0.213252 0.347388 3 35 0 0.535448 -1.790017 -0.167722 4 6 0 1.789193 1.094130 0.054223 5 6 0 3.207838 0.719337 0.164853 6 6 0 4.149636 1.696689 -0.242833 7 6 0 5.512977 1.428728 -0.158223 8 6 0 5.956076 0.191498 0.339158 9 6 0 5.030524 -0.777468 0.757744 10 6 0 3.663086 -0.519808 0.671783 11 1 0 2.969521 -1.274285 1.022434 12 1 0 5.371972 -1.726829 1.153157 13 1 0 7.018222 -0.015206 0.406216 14 1 0 6.226512 2.180249 -0.474682 15 1 0 3.794466 2.648872 -0.621240 16 8 0 1.365500 2.200137 -0.256984 17 1 0 0.097409 0.344982 1.318805 18 6 0 -1.801112 0.027399 -0.507877 19 6 0 -2.654321 -1.088563 -0.446851 20 6 0 -4.026470 -0.909936 -0.261319 21 6 0 -4.553939 0.385603 -0.135665 22 6 0 -3.706284 1.503781 -0.219232 23 6 0 -2.333803 1.329365 -0.399808 24 1 0 -1.683116 2.196190 -0.465142 25 1 0 -4.129717 2.498987 -0.152653 26 8 0 -5.900540 0.559971 -0.012471 27 6 0 -6.401673 0.644706 1.329637 28 1 0 -5.974647 1.503338 1.859762 29 1 0 -7.478937 0.772480 1.239096 30 1 0 -6.187283 -0.271598 1.890857 31 1 0 -4.696461 -1.760727 -0.228166 32 1 0 -2.259632 -2.092944 -0.553968 33 1 0 0.055854 0.220705 -1.716353 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8203873 0.1289354 0.1151486 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1693.4942664558 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.38D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999988 0.004872 0.000462 -0.000822 Ang= 0.57 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3339.96009106 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0070 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 -0.014376163 -0.006596482 -0.023572231 2 6 -0.010300750 0.009280337 0.026586005 3 35 0.014713484 -0.000346480 -0.002272209 4 6 0.005722758 0.006047642 0.007967251 5 6 -0.003054214 -0.002195283 -0.000902741 6 6 0.005000652 -0.000862621 0.000366641 7 6 0.002974966 -0.004296104 -0.001568469 8 6 -0.002974044 -0.004340292 -0.003257716 9 6 -0.005665571 0.001272423 -0.000889415 10 6 -0.002741627 0.002486762 0.001601714 11 1 -0.000461253 -0.000390179 -0.000354942 12 1 0.001024607 0.000337399 0.000605702 13 1 0.000496058 0.000895236 0.000577847 14 1 0.000013883 0.001192780 0.000654000 15 1 -0.000194467 -0.000323582 -0.000245420 16 8 0.000993082 -0.002158391 -0.001470276 17 1 0.005232982 -0.001051901 0.004104635 18 6 0.000244270 -0.005952390 -0.006112002 19 6 -0.006329580 0.000991581 -0.000314118 20 6 -0.003612000 0.003707052 0.004014234 21 6 0.000407166 0.002911929 -0.000522801 22 6 0.005841979 0.000624283 0.000391094 23 6 0.002669388 -0.002603207 -0.001763239 24 1 -0.000430362 0.000595512 0.000563607 25 1 -0.000940151 -0.000461659 0.000166449 26 8 0.000702695 0.000387358 0.000303007 27 6 -0.000257241 0.000179881 -0.000194399 28 1 -0.000538884 0.000587679 0.000669196 29 1 -0.000580683 -0.000846606 -0.000799490 30 1 0.001041372 0.000089141 0.000071607 31 1 0.000535515 -0.000885294 -0.000252797 32 1 0.000727789 0.000422163 0.000345526 33 1 0.004114346 0.001301312 -0.004496249 ------------------------------------------------------------------- Cartesian Forces: Max 0.026586005 RMS 0.005067987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029799449 RMS 0.003100996 Search for a local minimum. Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.30D-03 DEPred=-1.10D-02 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 5.03D-01 DXNew= 1.4270D+00 1.5096D+00 Trust test= 8.45D-01 RLast= 5.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00681 0.00845 0.01491 0.01612 0.02053 Eigenvalues --- 0.02069 0.02231 0.02630 0.02681 0.02757 Eigenvalues --- 0.02798 0.02815 0.02823 0.02826 0.02829 Eigenvalues --- 0.02832 0.02840 0.02845 0.02851 0.02853 Eigenvalues --- 0.02857 0.02859 0.02861 0.02862 0.02863 Eigenvalues --- 0.03150 0.04225 0.09533 0.10117 0.10681 Eigenvalues --- 0.11239 0.14746 0.15403 0.15934 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16064 0.16145 Eigenvalues --- 0.18781 0.20237 0.21529 0.21889 0.21996 Eigenvalues --- 0.22001 0.22285 0.23012 0.23487 0.24008 Eigenvalues --- 0.24799 0.24942 0.24982 0.25057 0.26887 Eigenvalues --- 0.28397 0.31661 0.31963 0.31985 0.32061 Eigenvalues --- 0.32193 0.32416 0.33105 0.33236 0.33244 Eigenvalues --- 0.33265 0.33286 0.33301 0.33313 0.33340 Eigenvalues --- 0.33536 0.33668 0.43179 0.50040 0.50508 Eigenvalues --- 0.50522 0.50542 0.50672 0.51534 0.55900 Eigenvalues --- 0.56158 0.56379 0.56504 0.56741 0.56794 Eigenvalues --- 0.56803 0.64154 0.99672 RFO step: Lambda=-7.92596063D-03 EMin= 6.80790846D-03 Quartic linear search produced a step of -0.06413. Iteration 1 RMS(Cart)= 0.06185289 RMS(Int)= 0.00165529 Iteration 2 RMS(Cart)= 0.00285857 RMS(Int)= 0.00030310 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00030310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70420 0.02980 0.01433 0.08181 0.09605 2.80025 R2 3.82983 0.00775 -0.00586 0.06925 0.06336 3.89319 R3 2.81524 0.00180 0.00017 0.00387 0.00404 2.81928 R4 2.05671 0.00223 0.00002 0.00462 0.00463 2.06134 R5 3.90927 0.00851 -0.00750 0.07685 0.06944 3.97870 R6 2.89855 -0.00096 0.00033 -0.00467 -0.00434 2.89422 R7 2.05508 0.00216 0.00010 0.00404 0.00414 2.05921 R8 2.78070 -0.00890 0.00099 -0.01965 -0.01866 2.76204 R9 2.31414 -0.00085 0.00017 -0.00154 -0.00136 2.31277 R10 2.67809 -0.00498 0.00006 -0.00698 -0.00692 2.67117 R11 2.67228 -0.00517 -0.00022 -0.00577 -0.00598 2.66630 R12 2.63050 -0.00386 -0.00032 -0.00307 -0.00339 2.62711 R13 2.04928 0.00021 -0.00022 0.00094 0.00072 2.05000 R14 2.65536 -0.00522 -0.00098 -0.00155 -0.00253 2.65282 R15 2.04760 0.00117 0.00037 0.00058 0.00094 2.04854 R16 2.65287 -0.00501 -0.00089 -0.00178 -0.00267 2.65020 R17 2.04874 0.00117 0.00037 0.00060 0.00096 2.04971 R18 2.63457 -0.00363 -0.00040 -0.00235 -0.00275 2.63182 R19 2.04774 0.00108 0.00036 0.00041 0.00077 2.04851 R20 2.04687 0.00019 0.00045 -0.00189 -0.00143 2.04543 R21 2.65711 -0.00666 -0.00035 -0.00692 -0.00725 2.64985 R22 2.66616 -0.00394 -0.00085 -0.00051 -0.00135 2.66481 R23 2.63827 -0.00382 -0.00064 -0.00160 -0.00224 2.63602 R24 2.04932 0.00074 0.00036 -0.00042 -0.00006 2.04926 R25 2.65399 -0.00420 -0.00064 -0.00213 -0.00278 2.65121 R26 2.04740 0.00100 0.00043 -0.00007 0.00036 2.04775 R27 2.65628 -0.00442 -0.00063 -0.00240 -0.00304 2.65323 R28 2.57649 -0.00049 0.00036 -0.00246 -0.00210 2.57439 R29 2.63665 -0.00395 -0.00061 -0.00180 -0.00241 2.63424 R30 2.04768 0.00102 0.00041 0.00005 0.00046 2.04814 R31 2.05194 0.00091 0.00029 0.00042 0.00071 2.05265 R32 2.71198 -0.00013 -0.00046 0.00235 0.00189 2.71388 R33 2.07064 0.00094 0.00036 0.00005 0.00041 2.07105 R34 2.05713 0.00130 0.00039 0.00055 0.00094 2.05807 R35 2.07056 0.00094 0.00037 0.00003 0.00040 2.07096 A1 2.08918 0.00494 -0.00374 0.04094 0.03645 2.12563 A2 1.99754 0.00066 -0.00306 0.03384 0.02987 2.02741 A3 2.00704 0.00220 0.00062 0.01225 0.01223 2.01927 A4 1.88881 -0.00011 0.00560 -0.06534 -0.05941 1.82940 A5 2.06641 -0.00406 0.00251 -0.02882 -0.02789 2.03852 A6 2.04905 0.00406 -0.00266 0.03222 0.02889 2.07794 A7 2.01065 0.00134 -0.00341 0.04269 0.03853 2.04918 A8 2.11899 0.00262 -0.00079 0.02034 0.01885 2.13783 A9 1.91014 -0.00039 0.00398 -0.05543 -0.05100 1.85914 A10 2.03284 -0.00364 0.00236 -0.02474 -0.02386 2.00898 A11 2.22282 0.00219 0.00039 0.00100 0.00135 2.22417 A12 1.86695 -0.00411 -0.00053 -0.01087 -0.01144 1.85550 A13 2.19286 0.00191 0.00016 0.00931 0.00942 2.20228 A14 2.03020 0.00065 0.00130 -0.00243 -0.00115 2.02905 A15 2.16580 -0.00104 0.00091 -0.01037 -0.00947 2.15633 A16 2.08690 0.00038 -0.00219 0.01260 0.01040 2.09730 A17 2.09513 -0.00003 0.00124 -0.00644 -0.00519 2.08993 A18 2.08090 -0.00040 0.00088 -0.00764 -0.00677 2.07413 A19 2.10716 0.00042 -0.00212 0.01409 0.01196 2.11912 A20 2.09423 -0.00025 0.00019 -0.00212 -0.00194 2.09229 A21 2.08713 0.00084 -0.00001 0.00420 0.00419 2.09132 A22 2.10182 -0.00059 -0.00018 -0.00208 -0.00226 2.09956 A23 2.10062 0.00028 -0.00075 0.00503 0.00427 2.10489 A24 2.09290 -0.00024 0.00037 -0.00296 -0.00259 2.09031 A25 2.08964 -0.00004 0.00038 -0.00207 -0.00169 2.08796 A26 2.09523 0.00008 0.00037 -0.00209 -0.00172 2.09351 A27 2.10107 -0.00065 -0.00020 -0.00198 -0.00218 2.09889 A28 2.08688 0.00057 -0.00017 0.00406 0.00389 2.09077 A29 2.09418 -0.00046 0.00115 -0.00702 -0.00587 2.08831 A30 2.11798 -0.00046 0.00051 -0.00642 -0.00591 2.11207 A31 2.07072 0.00092 -0.00165 0.01331 0.01165 2.08237 A32 2.17181 0.00182 -0.00137 0.01387 0.01248 2.18429 A33 2.01631 -0.00210 0.00197 -0.01802 -0.01607 2.00023 A34 2.09437 0.00027 -0.00058 0.00368 0.00308 2.09745 A35 2.09509 -0.00021 0.00021 -0.00224 -0.00204 2.09305 A36 2.10591 -0.00038 -0.00001 -0.00098 -0.00098 2.10493 A37 2.08212 0.00059 -0.00021 0.00326 0.00306 2.08518 A38 2.09329 0.00079 0.00035 0.00028 0.00057 2.09386 A39 2.10758 -0.00028 -0.00049 0.00220 0.00172 2.10930 A40 2.08219 -0.00051 0.00015 -0.00263 -0.00248 2.07972 A41 2.09672 -0.00092 -0.00072 0.00196 0.00112 2.09784 A42 2.09093 0.00040 0.00027 -0.00048 -0.00024 2.09069 A43 2.09351 0.00054 0.00029 -0.00009 0.00018 2.09369 A44 2.09607 0.00009 0.00039 -0.00179 -0.00145 2.09462 A45 2.08439 -0.00025 0.00006 -0.00153 -0.00146 2.08292 A46 2.10268 0.00016 -0.00045 0.00323 0.00280 2.10548 A47 2.09056 -0.00001 0.00027 -0.00137 -0.00111 2.08944 A48 2.10112 -0.00010 -0.00022 0.00093 0.00071 2.10184 A49 2.09147 0.00011 -0.00005 0.00045 0.00041 2.09187 A50 2.02299 0.00006 -0.00070 0.00422 0.00352 2.02651 A51 1.94189 -0.00057 0.00004 -0.00204 -0.00201 1.93988 A52 1.84908 0.00016 0.00056 -0.00278 -0.00222 1.84686 A53 1.94047 -0.00060 0.00007 -0.00240 -0.00234 1.93813 A54 1.91126 0.00031 -0.00038 0.00336 0.00297 1.91424 A55 1.90843 0.00039 0.00009 0.00048 0.00057 1.90900 A56 1.91176 0.00032 -0.00039 0.00351 0.00312 1.91487 D1 -2.37943 0.00100 -0.00095 0.02058 0.01845 -2.36097 D2 0.11683 0.00222 -0.00491 0.08561 0.08094 0.19777 D3 0.22822 0.00255 -0.00693 0.09760 0.09098 0.31920 D4 2.72447 0.00378 -0.01089 0.16264 0.15347 2.87794 D5 -1.87259 0.00062 0.00072 -0.02320 -0.02280 -1.89539 D6 1.30933 0.00089 -0.00001 -0.00964 -0.01000 1.29934 D7 -0.44712 -0.00048 -0.00448 -0.00409 -0.00887 -0.45599 D8 2.73480 -0.00021 -0.00522 0.00946 0.00394 2.73874 D9 1.82367 -0.00255 0.00917 -0.12309 -0.11329 1.71038 D10 -1.27759 -0.00229 0.00843 -0.10954 -0.10049 -1.37808 D11 -2.06826 -0.00000 0.00258 -0.07378 -0.07154 -2.13980 D12 1.10799 0.00020 0.00193 -0.05668 -0.05519 1.05280 D13 -0.67672 -0.00082 -0.00157 -0.05578 -0.05746 -0.73418 D14 2.49952 -0.00061 -0.00223 -0.03868 -0.04110 2.45842 D15 1.72683 -0.00312 0.00909 -0.16475 -0.15508 1.57175 D16 -1.38011 -0.00292 0.00843 -0.14765 -0.13872 -1.51883 D17 3.07756 -0.00071 0.00101 -0.02194 -0.02090 3.05665 D18 -0.08979 -0.00091 0.00164 -0.03099 -0.02927 -0.11906 D19 -0.10483 -0.00105 0.00177 -0.04247 -0.04078 -0.14561 D20 3.01102 -0.00126 0.00240 -0.05152 -0.04915 2.96187 D21 3.13041 -0.00013 0.00044 -0.00572 -0.00531 3.12510 D22 -0.01367 -0.00016 0.00032 -0.00570 -0.00540 -0.01908 D23 0.01333 0.00009 -0.00020 0.00324 0.00306 0.01639 D24 -3.13075 0.00006 -0.00031 0.00326 0.00297 -3.12778 D25 -3.12406 0.00020 -0.00065 0.00908 0.00841 -3.11565 D26 -0.00960 0.00013 -0.00020 0.00377 0.00358 -0.00602 D27 -0.00901 -0.00001 0.00003 -0.00047 -0.00045 -0.00946 D28 3.10546 -0.00008 0.00048 -0.00578 -0.00528 3.10018 D29 -0.00662 -0.00009 0.00016 -0.00299 -0.00284 -0.00946 D30 3.13849 -0.00005 -0.00001 -0.00121 -0.00122 3.13726 D31 3.13750 -0.00006 0.00027 -0.00299 -0.00272 3.13478 D32 -0.00057 -0.00003 0.00010 -0.00121 -0.00111 -0.00168 D33 -0.00446 0.00001 0.00002 0.00011 0.00013 -0.00433 D34 -3.13964 0.00001 -0.00011 0.00095 0.00085 -3.13879 D35 3.13358 -0.00002 0.00020 -0.00167 -0.00147 3.13211 D36 -0.00160 -0.00002 0.00007 -0.00083 -0.00075 -0.00235 D37 0.00881 0.00007 -0.00019 0.00268 0.00250 0.01131 D38 -3.12795 0.00005 -0.00025 0.00299 0.00275 -3.12520 D39 -3.13919 0.00007 -0.00006 0.00183 0.00178 -3.13741 D40 0.00724 0.00005 -0.00011 0.00214 0.00203 0.00927 D41 -0.00198 -0.00007 0.00017 -0.00250 -0.00234 -0.00432 D42 -3.11718 0.00002 -0.00029 0.00296 0.00268 -3.11450 D43 3.13481 -0.00006 0.00022 -0.00282 -0.00260 3.13221 D44 0.01961 0.00003 -0.00024 0.00264 0.00242 0.02203 D45 -3.11460 0.00037 -0.00066 0.01397 0.01339 -3.10121 D46 0.01472 0.00047 -0.00089 0.01751 0.01668 0.03141 D47 -0.01504 0.00004 0.00014 -0.00061 -0.00047 -0.01551 D48 3.11429 0.00015 -0.00008 0.00294 0.00282 3.11711 D49 3.11422 -0.00032 0.00072 -0.01434 -0.01353 3.10069 D50 -0.01791 -0.00030 0.00089 -0.01537 -0.01441 -0.03232 D51 0.01103 -0.00010 0.00004 -0.00172 -0.00169 0.00935 D52 -3.12109 -0.00009 0.00020 -0.00274 -0.00256 -3.12366 D53 -0.00000 0.00031 -0.00136 0.01650 0.01515 0.01515 D54 3.12467 0.00012 -0.00044 0.00574 0.00529 3.12996 D55 -3.12950 0.00021 -0.00114 0.01304 0.01192 -3.11757 D56 -0.00482 0.00002 -0.00022 0.00228 0.00206 -0.00276 D57 0.01904 -0.00060 0.00238 -0.03012 -0.02775 -0.00871 D58 3.09230 -0.00024 0.00028 -0.00672 -0.00645 3.08584 D59 -3.10588 -0.00042 0.00147 -0.01957 -0.01810 -3.12398 D60 -0.03263 -0.00006 -0.00063 0.00384 0.00320 -0.02943 D61 -0.02305 0.00054 -0.00221 0.02785 0.02561 0.00256 D62 3.10740 0.00038 -0.00150 0.01876 0.01727 3.12467 D63 -3.09621 0.00018 -0.00010 0.00442 0.00429 -3.09191 D64 0.03425 0.00002 0.00061 -0.00466 -0.00405 0.03019 D65 1.63763 0.00007 0.00070 -0.00271 -0.00201 1.63562 D66 -1.57217 0.00038 -0.00146 0.02073 0.01928 -1.55289 D67 0.00796 -0.00017 0.00101 -0.01186 -0.01084 -0.00287 D68 3.14014 -0.00019 0.00085 -0.01084 -0.00996 3.13018 D69 -3.12237 0.00000 0.00029 -0.00264 -0.00235 -3.12473 D70 0.00980 -0.00001 0.00013 -0.00162 -0.00148 0.00833 D71 1.07414 -0.00022 0.00024 -0.00444 -0.00420 1.06994 D72 -3.13323 -0.00006 0.00015 -0.00319 -0.00304 -3.13628 D73 -1.05759 0.00010 0.00005 -0.00194 -0.00189 -1.05948 Item Value Threshold Converged? Maximum Force 0.029799 0.000450 NO RMS Force 0.003101 0.000300 NO Maximum Displacement 0.301649 0.001800 NO RMS Displacement 0.062142 0.001200 NO Predicted change in Energy=-4.560470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209861 -0.204347 0.041807 2 6 0 0.394688 -0.042805 1.503162 3 35 0 2.224391 -0.116573 0.464116 4 6 0 -0.115591 1.232256 2.181020 5 6 0 0.657708 2.189919 2.969172 6 6 0 -0.031530 3.346457 3.399770 7 6 0 0.629062 4.296013 4.170895 8 6 0 1.972151 4.096243 4.527126 9 6 0 2.655691 2.942599 4.116429 10 6 0 2.005119 1.989501 3.336704 11 1 0 2.534567 1.091081 3.046690 12 1 0 3.688231 2.786765 4.407435 13 1 0 2.485004 4.837042 5.131017 14 1 0 0.102885 5.185393 4.498438 15 1 0 -1.070812 3.472480 3.115460 16 8 0 -1.322946 1.266892 1.983678 17 1 0 0.350357 -0.942162 2.116850 18 6 0 -0.271240 -1.485316 -0.552683 19 6 0 0.514831 -2.373827 -1.300295 20 6 0 -0.060600 -3.520704 -1.847436 21 6 0 -1.428287 -3.774188 -1.664456 22 6 0 -2.218859 -2.881868 -0.922794 23 6 0 -1.646173 -1.738379 -0.368136 24 1 0 -2.262360 -1.044317 0.196180 25 1 0 -3.277150 -3.083013 -0.803430 26 8 0 -2.000132 -4.860667 -2.254741 27 6 0 -2.068887 -6.051495 -1.454960 28 1 0 -2.672122 -5.888757 -0.554551 29 1 0 -2.543354 -6.804033 -2.083187 30 1 0 -1.067419 -6.389549 -1.165500 31 1 0 0.530291 -4.212012 -2.436655 32 1 0 1.567852 -2.174375 -1.465623 33 1 0 0.002739 0.707161 -0.520448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481828 0.000000 3 Br 2.060190 2.105439 0.000000 4 C 2.597301 1.531553 3.200408 0.000000 5 C 3.808220 2.683919 3.748294 1.461607 0.000000 6 C 4.893096 3.907157 5.069499 2.441775 1.413522 7 C 6.121955 5.098733 5.979649 3.728367 2.424994 8 C 6.459011 5.363252 5.858284 4.250330 2.790887 9 C 5.699815 4.566611 4.783716 3.788283 2.423770 10 C 4.346524 3.175789 3.568668 2.531094 1.410944 11 H 4.013940 2.871804 2.867809 2.791532 2.176247 12 H 6.332812 5.223858 5.110964 4.673594 3.407182 13 H 7.516111 6.429903 6.810740 5.334797 3.875544 14 H 6.994448 6.032486 6.991952 4.587533 3.408717 15 H 4.960496 4.135750 5.547008 2.608492 2.157347 16 O 2.878351 2.212796 4.099591 1.223867 2.397116 17 H 2.206788 1.089688 2.631564 2.224706 3.260498 18 C 1.491898 2.598229 3.022501 3.857791 5.174336 19 C 2.569220 3.647940 3.336306 5.051813 6.251123 20 C 3.826306 4.850729 4.706651 6.230739 7.505124 21 C 4.282363 5.223051 5.590262 6.447894 7.835334 22 C 3.741424 4.558088 5.414134 5.566274 7.010353 23 C 2.442575 3.246820 4.278337 4.203040 5.645974 24 H 2.615580 3.125881 4.589492 3.705535 5.164936 25 H 4.600043 5.295812 6.377570 6.125679 7.584158 26 O 5.642653 6.562682 6.909791 7.768602 9.168650 27 C 6.451523 7.136109 7.572212 8.371902 9.743109 28 H 6.401093 6.914814 7.637514 8.045372 9.421751 29 H 7.460004 8.198060 8.598969 9.415914 10.801125 30 H 6.430067 7.038513 7.269243 8.378370 9.678783 31 H 4.723011 5.737842 5.296893 7.167994 8.379972 32 H 2.827985 3.838436 2.896461 5.266604 6.288309 33 H 1.090815 2.193415 2.565861 2.754569 3.847727 6 7 8 9 10 6 C 0.000000 7 C 1.390207 0.000000 8 C 2.418233 1.403814 0.000000 9 C 2.810313 2.437605 1.402424 0.000000 10 C 2.448111 2.812366 2.420031 1.392699 0.000000 11 H 3.434565 3.894403 3.396910 2.141759 1.082396 12 H 3.894261 3.419400 2.161941 1.084024 2.148245 13 H 3.398824 2.158487 1.084659 2.155791 3.399755 14 H 2.146352 1.084041 2.163614 3.419484 3.896389 15 H 1.084813 2.163729 3.411965 3.894808 3.421919 16 O 2.828013 4.215428 5.033092 4.815202 3.664541 17 H 4.492658 5.633406 5.815941 4.940066 3.580633 18 C 6.247029 7.519741 7.873440 7.069227 5.690650 19 C 7.423663 8.627499 8.828614 7.885973 6.539217 20 C 8.642448 9.889237 10.138293 9.204358 7.842504 21 C 8.848780 10.169177 10.575555 9.757702 8.367796 22 C 7.890563 9.250854 9.795929 9.114791 7.727584 23 C 6.531443 7.886279 8.432003 7.780033 6.399599 24 H 5.875243 7.257948 7.944403 7.446548 6.105598 25 H 8.339006 9.718665 10.368785 9.783232 8.412698 26 O 10.159024 11.491139 11.916333 11.097723 9.707271 27 C 10.772220 12.083051 12.453591 11.586878 10.208585 28 H 10.387422 11.702872 12.128187 11.322389 9.954165 29 H 11.806969 13.129692 13.524128 12.667365 11.286721 30 H 10.802989 12.063847 12.312466 11.351181 9.995940 31 H 9.566084 10.772928 10.936193 9.932205 8.600324 32 H 7.530581 8.632357 8.683153 7.650237 6.371139 33 H 4.726009 5.939768 6.390810 5.791024 4.531175 11 12 13 14 15 11 H 0.000000 12 H 2.461282 0.000000 13 H 4.287084 2.484947 0.000000 14 H 4.978357 4.314673 2.489176 0.000000 15 H 4.321405 4.978744 4.309098 2.494848 0.000000 16 O 4.005160 5.770312 6.095260 4.869462 2.491811 17 H 3.125613 5.503915 6.858653 6.578764 4.744050 18 C 5.240788 7.650546 8.937199 8.375689 6.218869 19 C 5.914491 8.323482 9.861033 9.536080 7.496164 20 C 7.208046 9.641644 11.181718 10.774645 8.634552 21 C 7.846653 10.300132 11.646698 10.981797 8.688475 22 C 7.357730 9.769260 10.879178 9.993045 7.615986 23 C 6.094709 8.469880 9.515433 8.641839 6.294405 24 H 5.974600 8.235374 9.026653 7.931778 5.508488 25 H 8.125426 10.493995 11.451958 10.387540 7.949851 26 O 9.170168 11.628640 12.988896 12.286230 9.957110 27 C 9.616291 12.067598 13.515667 12.900667 10.610891 28 H 9.423199 11.846521 13.189556 12.484797 10.181647 29 H 10.697371 13.150826 14.589165 13.930783 11.610385 30 H 9.310031 11.742169 13.352984 12.939440 10.751105 31 H 7.887142 10.285768 11.957255 11.687148 9.614621 32 H 5.653204 7.975068 9.670408 9.585528 7.735363 33 H 4.391129 6.495508 7.426749 6.727095 4.692476 16 17 18 19 20 16 O 0.000000 17 H 2.774454 0.000000 18 C 3.887655 2.794245 0.000000 19 C 5.236100 3.708584 1.402243 0.000000 20 C 6.260353 4.746928 2.421478 1.394923 0.000000 21 C 6.223542 5.047992 2.795306 2.422671 1.402962 22 C 5.144166 4.427500 2.424986 2.806007 2.433342 23 C 3.829773 3.285612 1.410156 2.437756 2.806965 24 H 3.069094 3.244333 2.172518 3.423424 3.893149 25 H 5.523456 5.125435 3.413357 3.889594 3.409943 26 O 7.481294 6.323787 4.156810 3.663384 2.392318 27 C 8.120311 6.686992 4.989552 4.497195 3.254560 28 H 7.711433 6.382833 5.015429 4.802867 3.754899 29 H 9.119683 7.770161 5.982783 5.439866 4.123093 30 H 8.282736 6.515975 5.006091 4.318299 3.115926 31 H 7.279576 5.608806 3.409791 2.161129 1.083623 32 H 5.665396 3.979291 2.165762 1.084420 2.147147 33 H 2.888146 3.129927 2.209765 3.219144 4.431676 21 22 23 24 25 21 C 0.000000 22 C 1.404031 0.000000 23 C 2.423312 1.393980 0.000000 24 H 3.407322 2.151880 1.086214 0.000000 25 H 2.153458 1.083830 2.158149 2.487027 0.000000 26 O 1.362307 2.395323 3.665140 4.543161 2.626239 27 C 2.374949 3.217488 4.467980 5.275939 3.270516 28 H 2.692659 3.063075 4.279364 4.919360 2.881006 29 H 3.255560 4.103071 5.422839 6.200710 4.002777 30 H 2.686874 3.699804 4.754380 5.643896 3.993393 31 H 2.150351 3.408648 3.890325 4.976446 4.294027 32 H 3.402321 3.890295 3.424110 4.325408 4.973748 33 H 4.841393 4.240107 2.953435 2.951594 5.020276 26 27 28 29 30 26 O 0.000000 27 C 1.436122 0.000000 28 H 2.097422 1.095953 0.000000 29 H 2.025140 1.089083 1.786348 0.000000 30 H 2.096158 1.095904 1.788609 1.786709 0.000000 31 H 2.618566 3.332138 4.075442 4.036187 2.984992 32 H 4.535349 5.315830 5.709997 6.222310 4.980203 33 H 6.166035 7.130525 7.117737 8.083489 7.205874 31 32 33 31 H 0.000000 32 H 2.484231 0.000000 33 H 5.305509 3.412651 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.371017 -0.073489 -0.740614 2 6 0 0.617976 0.200015 0.328452 3 35 0 0.536291 -1.839099 -0.189441 4 6 0 1.830257 1.081079 0.012607 5 6 0 3.242719 0.731697 0.151082 6 6 0 4.172393 1.691338 -0.310266 7 6 0 5.535259 1.442132 -0.195523 8 6 0 5.980711 0.245340 0.387534 9 6 0 5.062575 -0.702710 0.861898 10 6 0 3.695215 -0.466014 0.743955 11 1 0 2.995825 -1.192998 1.136293 12 1 0 5.412754 -1.618189 1.324912 13 1 0 7.044469 0.053954 0.478503 14 1 0 6.249354 2.175429 -0.552580 15 1 0 3.800721 2.610355 -0.750818 16 8 0 1.385112 2.169287 -0.327247 17 1 0 0.244959 0.275581 1.349514 18 6 0 -1.839839 0.004407 -0.491107 19 6 0 -2.707354 -1.095436 -0.427493 20 6 0 -4.074145 -0.893411 -0.235454 21 6 0 -4.581157 0.410021 -0.124514 22 6 0 -3.715323 1.513002 -0.195710 23 6 0 -2.347835 1.315199 -0.380186 24 1 0 -1.681700 2.170683 -0.445554 25 1 0 -4.123814 2.514355 -0.124190 26 8 0 -5.923781 0.605839 -0.002472 27 6 0 -6.427787 0.711691 1.338133 28 1 0 -5.984886 1.567224 1.860640 29 1 0 -7.502582 0.857937 1.240519 30 1 0 -6.229420 -0.203993 1.906621 31 1 0 -4.759512 -1.731771 -0.194674 32 1 0 -2.327174 -2.105364 -0.534626 33 1 0 -0.035717 0.105104 -1.763138 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7977633 0.1271864 0.1136126 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1682.8651000240 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.35D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007772 -0.000509 0.000580 Ang= 0.89 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3339.96371283 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0070 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 -0.002443130 -0.005114610 0.002629470 2 6 -0.006273358 0.005308804 -0.004330739 3 35 0.006550786 -0.000158420 -0.000318321 4 6 0.004912598 0.002297747 0.000006579 5 6 -0.002360382 -0.002399620 -0.000680503 6 6 0.003737059 -0.000233212 0.000761510 7 6 0.001950916 -0.002603119 -0.000790674 8 6 -0.001986137 -0.002730777 -0.002119865 9 6 -0.003594441 0.000802043 -0.000759904 10 6 -0.002278031 0.002862649 0.001385407 11 1 0.000774957 -0.001025755 -0.001121327 12 1 0.000764016 0.000180392 0.000429454 13 1 0.000385784 0.000645833 0.000441210 14 1 -0.000004869 0.000877667 0.000389015 15 1 0.000034173 0.000629385 0.000329877 16 8 -0.002408524 -0.000966874 -0.001027387 17 1 0.001233413 -0.001849515 -0.002145022 18 6 -0.001072297 -0.001438091 0.002119430 19 6 -0.003468656 0.000694738 -0.000473822 20 6 -0.002885115 0.003704622 0.001877685 21 6 0.000534355 0.000657345 0.001665151 22 6 0.004216878 0.001396894 -0.000991258 23 6 0.001626715 -0.003118700 -0.000472721 24 1 -0.000164770 0.000283842 0.000618036 25 1 -0.000857348 -0.000125059 0.000139916 26 8 0.000326004 -0.000405510 -0.000412244 27 6 -0.000154822 0.001032931 -0.000509812 28 1 -0.000485979 0.000273064 0.000526989 29 1 -0.000389652 -0.000762299 -0.000301217 30 1 0.000767868 -0.000119264 -0.000000150 31 1 0.000644039 -0.000582393 -0.000300946 32 1 0.001062688 0.000281321 0.000708301 33 1 0.001305262 0.001703940 0.002727880 ------------------------------------------------------------------- Cartesian Forces: Max 0.006550786 RMS 0.002026236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010353649 RMS 0.001527193 Search for a local minimum. Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.62D-03 DEPred=-4.56D-03 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 2.4000D+00 1.2042D+00 Trust test= 7.94D-01 RLast= 4.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00683 0.00821 0.01491 0.01618 0.02049 Eigenvalues --- 0.02068 0.02378 0.02622 0.02678 0.02758 Eigenvalues --- 0.02793 0.02815 0.02823 0.02826 0.02830 Eigenvalues --- 0.02835 0.02840 0.02846 0.02851 0.02853 Eigenvalues --- 0.02857 0.02859 0.02861 0.02862 0.02881 Eigenvalues --- 0.03039 0.04179 0.09650 0.10140 0.10699 Eigenvalues --- 0.10917 0.14892 0.15115 0.15957 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16015 0.16066 0.16125 Eigenvalues --- 0.18604 0.20157 0.21505 0.21932 0.21997 Eigenvalues --- 0.22001 0.22563 0.22985 0.23463 0.24010 Eigenvalues --- 0.24768 0.24972 0.24996 0.25078 0.26930 Eigenvalues --- 0.31232 0.31957 0.31971 0.32029 0.32158 Eigenvalues --- 0.32212 0.32528 0.33229 0.33238 0.33244 Eigenvalues --- 0.33272 0.33287 0.33301 0.33313 0.33376 Eigenvalues --- 0.33542 0.38665 0.43183 0.49892 0.50514 Eigenvalues --- 0.50527 0.50549 0.50640 0.50954 0.55901 Eigenvalues --- 0.56135 0.56381 0.56454 0.56749 0.56794 Eigenvalues --- 0.56798 0.60749 0.99821 RFO step: Lambda=-1.80170873D-03 EMin= 6.82685936D-03 Quartic linear search produced a step of -0.05274. Iteration 1 RMS(Cart)= 0.08328258 RMS(Int)= 0.00160188 Iteration 2 RMS(Cart)= 0.00408880 RMS(Int)= 0.00002422 Iteration 3 RMS(Cart)= 0.00000630 RMS(Int)= 0.00002413 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80025 -0.01035 -0.00507 -0.02015 -0.02521 2.77504 R2 3.89319 0.00371 -0.00334 0.03775 0.03439 3.92759 R3 2.81928 -0.00310 -0.00021 -0.00699 -0.00720 2.81208 R4 2.06134 -0.00023 -0.00024 0.00066 0.00042 2.06176 R5 3.97870 0.00314 -0.00366 0.03582 0.03218 4.01088 R6 2.89422 -0.00258 0.00023 -0.00899 -0.00876 2.88545 R7 2.05921 0.00027 -0.00022 0.00194 0.00172 2.06093 R8 2.76204 -0.00426 0.00098 -0.01504 -0.01405 2.74798 R9 2.31277 0.00251 0.00007 0.00183 0.00190 2.31468 R10 2.67117 -0.00174 0.00036 -0.00531 -0.00495 2.66622 R11 2.66630 -0.00265 0.00032 -0.00610 -0.00578 2.66052 R12 2.62711 -0.00213 0.00018 -0.00427 -0.00409 2.62302 R13 2.05000 -0.00005 -0.00004 0.00013 0.00010 2.05010 R14 2.65282 -0.00357 0.00013 -0.00664 -0.00650 2.64632 R15 2.04854 0.00084 -0.00005 0.00276 0.00271 2.05125 R16 2.65020 -0.00337 0.00014 -0.00645 -0.00630 2.64389 R17 2.04971 0.00087 -0.00005 0.00285 0.00280 2.05251 R18 2.63182 -0.00232 0.00015 -0.00447 -0.00433 2.62749 R19 2.04851 0.00082 -0.00004 0.00267 0.00263 2.05114 R20 2.04543 0.00153 0.00008 0.00336 0.00344 2.04887 R21 2.64985 -0.00421 0.00038 -0.00906 -0.00868 2.64118 R22 2.66481 -0.00258 0.00007 -0.00469 -0.00462 2.66018 R23 2.63602 -0.00281 0.00012 -0.00530 -0.00518 2.63084 R24 2.04926 0.00098 0.00000 0.00280 0.00280 2.05206 R25 2.65121 -0.00251 0.00015 -0.00501 -0.00486 2.64636 R26 2.04775 0.00089 -0.00002 0.00278 0.00276 2.05051 R27 2.65323 -0.00257 0.00016 -0.00511 -0.00495 2.64829 R28 2.57439 0.00026 0.00011 0.00011 0.00022 2.57461 R29 2.63424 -0.00273 0.00013 -0.00511 -0.00499 2.62925 R30 2.04814 0.00088 -0.00002 0.00276 0.00273 2.05087 R31 2.05265 0.00060 -0.00004 0.00202 0.00198 2.05463 R32 2.71388 -0.00050 -0.00010 -0.00060 -0.00070 2.71318 R33 2.07105 0.00074 -0.00002 0.00236 0.00234 2.07339 R34 2.05807 0.00087 -0.00005 0.00280 0.00275 2.06082 R35 2.07096 0.00074 -0.00002 0.00235 0.00233 2.07329 A1 2.12563 -0.00098 -0.00192 0.00423 0.00234 2.12797 A2 2.02741 -0.00308 -0.00158 -0.01827 -0.01980 2.00761 A3 2.01927 -0.00061 -0.00065 0.01090 0.01027 2.02954 A4 1.82940 -0.00131 0.00313 -0.01351 -0.01039 1.81900 A5 2.03852 0.00349 0.00147 0.00980 0.01130 2.04981 A6 2.07794 -0.00047 -0.00152 0.00605 0.00456 2.08250 A7 2.04918 -0.00251 -0.00203 -0.00970 -0.01170 2.03749 A8 2.13783 -0.00071 -0.00099 0.00680 0.00582 2.14365 A9 1.85914 -0.00163 0.00269 -0.02022 -0.01753 1.84162 A10 2.00898 0.00261 0.00126 0.00682 0.00817 2.01716 A11 2.22417 -0.00281 -0.00007 -0.01155 -0.01170 2.21248 A12 1.85550 0.00000 0.00060 -0.00236 -0.00183 1.85367 A13 2.20228 0.00279 -0.00050 0.01278 0.01219 2.21447 A14 2.02905 0.00363 0.00006 0.01269 0.01275 2.04180 A15 2.15633 -0.00267 0.00050 -0.01236 -0.01186 2.14447 A16 2.09730 -0.00096 -0.00055 -0.00030 -0.00085 2.09646 A17 2.08993 0.00027 0.00027 0.00023 0.00050 2.09043 A18 2.07413 0.00059 0.00036 0.00078 0.00113 2.07527 A19 2.11912 -0.00086 -0.00063 -0.00100 -0.00163 2.11749 A20 2.09229 0.00005 0.00010 -0.00071 -0.00061 2.09168 A21 2.09132 0.00044 -0.00022 0.00441 0.00419 2.09551 A22 2.09956 -0.00049 0.00012 -0.00369 -0.00357 2.09599 A23 2.10489 0.00008 -0.00023 0.00108 0.00086 2.10575 A24 2.09031 -0.00009 0.00014 -0.00097 -0.00084 2.08948 A25 2.08796 0.00001 0.00009 -0.00009 -0.00001 2.08795 A26 2.09351 0.00020 0.00009 -0.00049 -0.00040 2.09311 A27 2.09889 -0.00047 0.00011 -0.00333 -0.00322 2.09567 A28 2.09077 0.00027 -0.00021 0.00383 0.00363 2.09440 A29 2.08831 0.00036 0.00031 0.00021 0.00052 2.08883 A30 2.11207 -0.00042 0.00031 -0.00369 -0.00338 2.10868 A31 2.08237 0.00007 -0.00061 0.00364 0.00302 2.08539 A32 2.18429 -0.00177 -0.00066 -0.00281 -0.00348 2.18081 A33 2.00023 0.00135 0.00085 0.00030 0.00113 2.00136 A34 2.09745 0.00041 -0.00016 0.00197 0.00178 2.09923 A35 2.09305 -0.00027 0.00011 -0.00206 -0.00196 2.09109 A36 2.10493 -0.00041 0.00005 -0.00253 -0.00248 2.10245 A37 2.08518 0.00068 -0.00016 0.00462 0.00445 2.08963 A38 2.09386 0.00072 -0.00003 0.00318 0.00315 2.09702 A39 2.10930 -0.00051 -0.00009 -0.00193 -0.00202 2.10728 A40 2.07972 -0.00021 0.00013 -0.00123 -0.00110 2.07862 A41 2.09784 -0.00092 -0.00006 -0.00316 -0.00322 2.09462 A42 2.09069 0.00027 0.00001 0.00077 0.00079 2.09148 A43 2.09369 0.00064 -0.00001 0.00232 0.00231 2.09600 A44 2.09462 0.00031 0.00008 0.00132 0.00140 2.09602 A45 2.08292 -0.00009 0.00008 -0.00084 -0.00076 2.08216 A46 2.10548 -0.00021 -0.00015 -0.00047 -0.00062 2.10486 A47 2.08944 -0.00024 0.00006 -0.00120 -0.00115 2.08829 A48 2.10184 -0.00002 -0.00004 -0.00004 -0.00008 2.10176 A49 2.09187 0.00025 -0.00002 0.00120 0.00117 2.09305 A50 2.02651 -0.00048 -0.00019 -0.00092 -0.00110 2.02540 A51 1.93988 -0.00029 0.00011 -0.00204 -0.00194 1.93794 A52 1.84686 0.00048 0.00012 0.00241 0.00253 1.84940 A53 1.93813 -0.00034 0.00012 -0.00243 -0.00231 1.93582 A54 1.91424 -0.00005 -0.00016 0.00039 0.00024 1.91448 A55 1.90900 0.00024 -0.00003 0.00120 0.00117 1.91017 A56 1.91487 -0.00004 -0.00016 0.00053 0.00036 1.91524 D1 -2.36097 0.00034 -0.00097 0.02496 0.02402 -2.33696 D2 0.19777 0.00053 -0.00427 0.03279 0.02845 0.22622 D3 0.31920 -0.00010 -0.00480 0.01716 0.01242 0.33162 D4 2.87794 0.00008 -0.00809 0.02499 0.01685 2.89479 D5 -1.89539 -0.00199 0.00120 -0.09671 -0.09551 -1.99090 D6 1.29934 -0.00180 0.00053 -0.08493 -0.08443 1.21491 D7 -0.45599 -0.00065 0.00047 -0.08152 -0.08105 -0.53704 D8 2.73874 -0.00046 -0.00021 -0.06974 -0.06997 2.66878 D9 1.71038 0.00010 0.00598 -0.08188 -0.07588 1.63450 D10 -1.37808 0.00029 0.00530 -0.07011 -0.06480 -1.44287 D11 -2.13980 -0.00153 0.00377 -0.08542 -0.08157 -2.22137 D12 1.05280 -0.00117 0.00291 -0.06245 -0.05956 0.99324 D13 -0.73418 0.00017 0.00303 -0.07050 -0.06740 -0.80158 D14 2.45842 0.00054 0.00217 -0.04753 -0.04540 2.41303 D15 1.57175 -0.00010 0.00818 -0.08777 -0.07958 1.49217 D16 -1.51883 0.00027 0.00732 -0.06480 -0.05758 -1.57641 D17 3.05665 0.00029 0.00110 0.00646 0.00763 3.06428 D18 -0.11906 0.00041 0.00154 0.00747 0.00908 -0.10998 D19 -0.14561 -0.00027 0.00215 -0.02148 -0.01939 -0.16499 D20 2.96187 -0.00014 0.00259 -0.02046 -0.01794 2.94393 D21 3.12510 -0.00004 0.00028 -0.00137 -0.00108 3.12401 D22 -0.01908 -0.00003 0.00028 -0.00138 -0.00108 -0.02016 D23 0.01639 -0.00012 -0.00016 -0.00208 -0.00225 0.01414 D24 -3.12778 -0.00011 -0.00016 -0.00209 -0.00225 -3.13003 D25 -3.11565 -0.00004 -0.00044 0.00299 0.00255 -3.11310 D26 -0.00602 0.00023 -0.00019 0.00927 0.00908 0.00306 D27 -0.00946 0.00017 0.00002 0.00426 0.00429 -0.00517 D28 3.10018 0.00044 0.00028 0.01055 0.01081 3.11099 D29 -0.00946 -0.00002 0.00015 -0.00130 -0.00114 -0.01060 D30 3.13726 -0.00003 0.00006 -0.00146 -0.00139 3.13587 D31 3.13478 -0.00003 0.00014 -0.00129 -0.00115 3.13363 D32 -0.00168 -0.00004 0.00006 -0.00145 -0.00139 -0.00308 D33 -0.00433 0.00009 -0.00001 0.00252 0.00251 -0.00182 D34 -3.13879 -0.00003 -0.00004 -0.00055 -0.00060 -3.13939 D35 3.13211 0.00011 0.00008 0.00270 0.00278 3.13489 D36 -0.00235 -0.00001 0.00004 -0.00037 -0.00033 -0.00268 D37 0.01131 -0.00003 -0.00013 -0.00032 -0.00046 0.01085 D38 -3.12520 -0.00014 -0.00014 -0.00310 -0.00324 -3.12844 D39 -3.13741 0.00008 -0.00009 0.00274 0.00264 -3.13477 D40 0.00927 -0.00002 -0.00011 -0.00004 -0.00014 0.00913 D41 -0.00432 -0.00009 0.00012 -0.00304 -0.00292 -0.00724 D42 -3.11450 -0.00035 -0.00014 -0.00909 -0.00924 -3.12374 D43 3.13221 0.00001 0.00014 -0.00030 -0.00016 3.13205 D44 0.02203 -0.00025 -0.00013 -0.00635 -0.00648 0.01555 D45 -3.10121 0.00047 -0.00071 0.02023 0.01951 -3.08170 D46 0.03141 0.00056 -0.00088 0.02385 0.02295 0.05436 D47 -0.01551 0.00029 0.00002 0.00779 0.00782 -0.00769 D48 3.11711 0.00038 -0.00015 0.01141 0.01126 3.12837 D49 3.10069 -0.00061 0.00071 -0.02220 -0.02151 3.07918 D50 -0.03232 -0.00041 0.00076 -0.01650 -0.01577 -0.04809 D51 0.00935 -0.00036 0.00009 -0.01090 -0.01081 -0.00147 D52 -3.12366 -0.00016 0.00014 -0.00521 -0.00508 -3.12873 D53 0.01515 -0.00011 -0.00080 0.00085 0.00006 0.01521 D54 3.12996 0.00002 -0.00028 0.00199 0.00172 3.13168 D55 -3.11757 -0.00020 -0.00063 -0.00268 -0.00332 -3.12089 D56 -0.00276 -0.00007 -0.00011 -0.00155 -0.00166 -0.00442 D57 -0.00871 0.00001 0.00146 -0.00638 -0.00491 -0.01362 D58 3.08584 -0.00018 0.00034 -0.00808 -0.00774 3.07810 D59 -3.12398 -0.00011 0.00095 -0.00748 -0.00652 -3.13051 D60 -0.02943 -0.00030 -0.00017 -0.00919 -0.00936 -0.03878 D61 0.00256 -0.00008 -0.00135 0.00320 0.00185 0.00441 D62 3.12467 -0.00000 -0.00091 0.00381 0.00289 3.12755 D63 -3.09191 0.00011 -0.00023 0.00496 0.00473 -3.08718 D64 0.03019 0.00019 0.00021 0.00556 0.00577 0.03596 D65 1.63562 0.00037 0.00011 0.01423 0.01434 1.64996 D66 -1.55289 0.00015 -0.00102 0.01237 0.01135 -1.54154 D67 -0.00287 0.00026 0.00057 0.00540 0.00596 0.00308 D68 3.13018 0.00006 0.00053 -0.00027 0.00024 3.13042 D69 -3.12473 0.00018 0.00012 0.00479 0.00490 -3.11982 D70 0.00833 -0.00002 0.00008 -0.00088 -0.00081 0.00752 D71 1.06994 -0.00012 0.00022 -0.00456 -0.00434 1.06560 D72 -3.13628 -0.00005 0.00016 -0.00374 -0.00358 -3.13986 D73 -1.05948 0.00001 0.00010 -0.00298 -0.00288 -1.06236 Item Value Threshold Converged? Maximum Force 0.010354 0.000450 NO RMS Force 0.001527 0.000300 NO Maximum Displacement 0.307798 0.001800 NO RMS Displacement 0.083668 0.001200 NO Predicted change in Energy=-1.003756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237252 -0.195511 0.000014 2 6 0 0.413079 0.006866 1.443823 3 35 0 2.270001 -0.091937 0.420620 4 6 0 -0.109614 1.288643 2.088268 5 6 0 0.640589 2.209740 2.926948 6 6 0 -0.021661 3.385910 3.337682 7 6 0 0.633116 4.295381 4.156698 8 6 0 1.941961 4.034630 4.580934 9 6 0 2.598654 2.862989 4.189196 10 6 0 1.954951 1.951070 3.360167 11 1 0 2.464312 1.037566 3.074531 12 1 0 3.608711 2.664513 4.533467 13 1 0 2.451652 4.746718 5.223464 14 1 0 0.129975 5.204342 4.471183 15 1 0 -1.038093 3.560218 3.000915 16 8 0 -1.305343 1.339395 1.827549 17 1 0 0.378340 -0.883969 2.072004 18 6 0 -0.255043 -1.483377 -0.559850 19 6 0 0.495175 -2.345592 -1.364330 20 6 0 -0.095851 -3.491214 -1.890072 21 6 0 -1.443114 -3.770540 -1.629394 22 6 0 -2.195479 -2.904685 -0.824285 23 6 0 -1.607271 -1.763958 -0.287087 24 1 0 -2.196340 -1.088646 0.328616 25 1 0 -3.242079 -3.125347 -0.640551 26 8 0 -2.034946 -4.853174 -2.207185 27 6 0 -2.051877 -6.055777 -1.423067 28 1 0 -2.606931 -5.908572 -0.488148 29 1 0 -2.554721 -6.805597 -2.034781 30 1 0 -1.031767 -6.388172 -1.193720 31 1 0 0.469914 -4.166194 -2.523883 32 1 0 1.535062 -2.125670 -1.586703 33 1 0 0.035348 0.711368 -0.571968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468487 0.000000 3 Br 2.078390 2.122467 0.000000 4 C 2.585311 1.526916 3.217082 0.000000 5 C 3.809836 2.665348 3.772848 1.454170 0.000000 6 C 4.902411 3.897902 5.084917 2.442806 1.410905 7 C 6.132115 5.079318 5.990512 3.724315 2.421206 8 C 6.464128 5.329337 5.868933 4.238253 2.785581 9 C 5.699112 4.524517 4.800184 3.771894 2.419509 10 C 4.341535 3.135232 3.593615 2.513756 1.407884 11 H 3.991607 2.815867 2.890809 2.767824 2.172956 12 H 6.332351 5.178905 5.128906 4.658107 3.405506 13 H 7.524202 6.395910 6.820036 5.324267 3.871717 14 H 7.011509 6.021529 7.002666 4.590031 3.407789 15 H 4.973671 4.142070 5.562341 2.618215 2.155745 16 O 2.841728 2.208133 4.100151 1.224874 2.398506 17 H 2.187927 1.090599 2.633014 2.226793 3.220363 18 C 1.488087 2.584940 3.045205 3.836375 5.157425 19 C 2.559455 3.664221 3.378611 5.049145 6.259973 20 C 3.813796 4.859056 4.742534 6.218875 7.499793 21 C 4.273106 5.211421 5.614437 6.418300 7.801655 22 C 3.733266 4.519514 5.422347 5.515233 6.947832 23 C 2.438180 3.195885 4.281324 4.147730 5.583294 24 H 2.613051 3.041857 4.577127 3.619710 5.067429 25 H 4.593475 5.245526 6.380492 6.061526 7.501021 26 O 5.632800 6.553065 6.935942 7.738200 9.132500 27 C 6.450425 7.144977 7.592443 8.369131 9.720636 28 H 6.400527 6.917035 7.644839 8.042040 9.387026 29 H 7.458468 8.204764 8.624393 9.407167 10.775206 30 H 6.433076 7.066874 7.290428 8.399720 9.679916 31 H 4.710681 5.758503 5.339474 7.166802 8.390068 32 H 2.815581 3.871775 2.950517 5.279006 6.322097 33 H 1.091035 2.168506 2.573753 2.726007 3.854069 6 7 8 9 10 6 C 0.000000 7 C 1.388041 0.000000 8 C 2.412949 1.400372 0.000000 9 C 2.804385 2.432313 1.399088 0.000000 10 C 2.442594 2.806690 2.414883 1.390409 0.000000 11 H 3.429873 3.890723 3.394774 2.143057 1.084216 12 H 3.889719 3.414066 2.158130 1.085416 2.149548 13 H 3.394886 2.156100 1.086139 2.154009 3.396209 14 H 2.148141 1.085477 2.159529 3.414064 3.892130 15 H 1.084864 2.160843 3.406208 3.888968 3.417124 16 O 2.848959 4.233251 5.038889 4.810396 3.654119 17 H 4.471444 5.588965 5.738663 4.842725 3.490346 18 C 6.241408 7.511904 7.855118 7.041869 5.660922 19 C 7.431430 8.637320 8.840056 7.899088 6.550811 20 C 8.638851 9.885640 10.132369 9.197486 7.835129 21 C 8.826503 10.141434 10.533166 9.705441 8.317415 22 C 7.849779 9.200657 9.720539 9.021350 7.636365 23 C 6.494171 7.841056 8.361716 7.689965 6.308195 24 H 5.814237 7.186639 7.839368 7.315153 5.971883 25 H 8.282143 9.648728 10.266618 9.659233 8.293665 26 O 10.133182 11.459216 11.869600 11.041879 9.654658 27 C 10.767170 12.061900 12.402220 11.518216 10.151039 28 H 10.378246 11.670182 12.052189 11.221227 9.868853 29 H 11.796040 13.104519 13.472132 12.600663 11.230397 30 H 10.820656 12.063876 12.281062 11.302199 9.959986 31 H 9.572558 10.782164 10.949834 9.950195 8.616746 32 H 7.553176 8.661990 8.726661 7.705774 6.423989 33 H 4.737276 5.963452 6.421187 5.819682 4.547904 11 12 13 14 15 11 H 0.000000 12 H 2.466800 0.000000 13 H 4.286710 2.480011 0.000000 14 H 4.976121 4.307692 2.483049 0.000000 15 H 4.316947 4.974313 4.304164 2.495839 0.000000 16 O 3.982004 5.764187 6.103859 4.897627 2.525918 17 H 3.008095 5.393127 6.777533 6.548685 4.756044 18 C 5.192184 7.620726 8.921155 8.377655 6.223348 19 C 5.918340 8.341419 9.875611 9.549245 7.502324 20 C 7.191075 9.637355 11.178357 10.776328 8.633207 21 C 7.778996 10.242642 11.604936 10.965407 8.680082 22 C 7.242634 9.664890 10.803474 9.960222 7.600438 23 C 5.977190 8.369921 9.446160 8.614892 6.283452 24 H 5.812271 8.091081 8.922714 7.885067 5.485859 25 H 7.980888 10.355012 11.347892 10.338485 7.925566 26 O 9.101684 11.567319 12.942257 12.265443 9.945008 27 C 9.536239 11.981903 13.459273 12.895461 10.633284 28 H 9.309082 11.719582 13.105227 12.473270 10.212384 29 H 10.621250 13.069536 14.532785 13.920265 11.623618 30 H 9.251060 11.674152 13.315413 12.954811 10.796548 31 H 7.899303 10.311004 11.974501 11.698438 9.617428 32 H 5.709349 8.043778 9.718447 9.612561 7.745753 33 H 4.393543 6.530633 7.463887 6.754934 4.694008 16 17 18 19 20 16 O 0.000000 17 H 2.799624 0.000000 18 C 3.843286 2.772566 0.000000 19 C 5.197026 3.736092 1.397651 0.000000 20 C 6.214367 4.766616 2.413761 1.392180 0.000000 21 C 6.170970 5.034912 2.790440 2.420269 1.400391 22 C 5.082989 4.369934 2.419779 2.800687 2.426593 23 C 3.767446 3.206610 1.407709 2.432905 2.799529 24 H 2.989324 3.116131 2.171132 3.419098 3.886768 25 H 5.456774 5.048680 3.409540 3.885735 3.404984 26 O 7.426931 6.315853 4.151782 3.660585 2.390729 27 C 8.112483 6.698438 4.988045 4.500710 3.259005 28 H 7.719430 6.380663 5.011872 4.804745 3.756931 29 H 9.100518 7.780373 5.982471 5.444539 4.129421 30 H 8.301698 6.553595 5.006206 4.324709 3.123013 31 H 7.238647 5.648325 3.403013 2.158656 1.085083 32 H 5.633089 4.033109 2.161353 1.085901 2.148632 33 H 2.819495 3.106981 2.213906 3.191282 4.406393 21 22 23 24 25 21 C 0.000000 22 C 1.401413 0.000000 23 C 2.419733 1.391340 0.000000 24 H 3.404954 2.151088 1.087263 0.000000 25 H 2.151827 1.085275 2.156598 2.486163 0.000000 26 O 1.362425 2.394743 3.662367 4.541807 2.626195 27 C 2.373914 3.210691 4.461819 5.268933 3.258271 28 H 2.688511 3.050511 4.268204 4.905851 2.858842 29 H 3.257541 4.100179 5.419429 6.196581 3.995069 30 H 2.685333 3.691258 4.747266 5.635487 3.979635 31 H 2.148565 3.403580 3.884417 4.971616 4.290594 32 H 3.402493 3.886526 3.419663 4.320559 4.971482 33 H 4.836476 4.256300 2.984391 3.005250 5.046445 26 27 28 29 30 26 O 0.000000 27 C 1.435751 0.000000 28 H 2.096692 1.097191 0.000000 29 H 2.027768 1.090539 1.788701 0.000000 30 H 2.095160 1.097138 1.791365 1.789138 0.000000 31 H 2.616594 3.337926 4.080082 4.044018 2.993587 32 H 4.535332 5.323406 5.716054 6.231277 4.991189 33 H 6.158261 7.132680 7.128272 8.084122 7.206162 31 32 33 31 H 0.000000 32 H 2.485274 0.000000 33 H 5.271568 3.365652 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.378228 -0.108833 -0.758539 2 6 0 0.628048 0.185687 0.269625 3 35 0 0.544410 -1.883731 -0.194466 4 6 0 1.824238 1.065803 -0.085334 5 6 0 3.228800 0.748898 0.118102 6 6 0 4.172048 1.674910 -0.375291 7 6 0 5.528077 1.440318 -0.194154 8 6 0 5.951826 0.293076 0.487986 9 6 0 5.020908 -0.621360 0.992611 10 6 0 3.660778 -0.400555 0.806790 11 1 0 2.945077 -1.105139 1.215275 12 1 0 5.359370 -1.501264 1.530515 13 1 0 7.013358 0.112581 0.630358 14 1 0 6.258011 2.146924 -0.576469 15 1 0 3.816996 2.559363 -0.893569 16 8 0 1.361112 2.122965 -0.495502 17 1 0 0.270462 0.269075 1.296555 18 6 0 -1.837181 -0.008142 -0.483364 19 6 0 -2.726697 -1.086160 -0.475100 20 6 0 -4.085741 -0.860537 -0.274462 21 6 0 -4.563858 0.444033 -0.099538 22 6 0 -3.671806 1.524817 -0.109844 23 6 0 -2.311102 1.304507 -0.298986 24 1 0 -1.622783 2.145956 -0.316894 25 1 0 -4.056429 2.532109 0.013647 26 8 0 -5.902806 0.664566 0.022059 27 6 0 -6.411776 0.729894 1.362978 28 1 0 -5.948371 1.553496 1.920439 29 1 0 -7.483637 0.907333 1.268607 30 1 0 -6.237903 -0.214122 1.894307 31 1 0 -4.790780 -1.685356 -0.274304 32 1 0 -2.365966 -2.098728 -0.629249 33 1 0 -0.048201 0.049967 -1.786265 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7768571 0.1277926 0.1141610 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1682.7164524842 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.26D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999980 0.006247 0.000168 0.000388 Ang= 0.72 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3339.96510019 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0069 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 -0.003098126 -0.001464924 -0.002328098 2 6 -0.002815784 0.000883939 0.000765325 3 35 0.002209244 -0.000369908 0.000253750 4 6 0.002749214 -0.000561650 -0.000831033 5 6 -0.001657917 -0.000817763 -0.000405351 6 6 0.000596747 0.000244655 0.000309786 7 6 -0.000120633 0.000051151 0.000052960 8 6 -0.000038009 -0.000017523 -0.000039908 9 6 0.000056756 -0.000160700 -0.000046104 10 6 0.000311870 0.000329809 0.000478092 11 1 0.000482352 -0.000072014 -0.000489045 12 1 -0.000120076 -0.000067698 -0.000024299 13 1 -0.000037789 -0.000074783 -0.000046734 14 1 0.000020337 -0.000107037 -0.000139402 15 1 -0.000094269 0.000493046 0.000214886 16 8 -0.002458615 0.000842212 -0.000601808 17 1 0.001096174 -0.000812025 -0.001061299 18 6 0.000052625 0.001266322 0.003988861 19 6 -0.000157006 0.000714304 -0.002274817 20 6 0.000159019 0.000766507 -0.000404526 21 6 -0.000471762 -0.000192539 0.000659701 22 6 0.000214005 0.000369104 -0.000565336 23 6 0.000160045 -0.001591674 0.001685118 24 1 0.000147929 -0.000063817 -0.000073724 25 1 0.000014374 0.000116379 0.000037222 26 8 0.000497514 -0.000277447 -0.000402510 27 6 -0.000182010 0.000394948 0.000085228 28 1 0.000012032 -0.000140928 -0.000051710 29 1 0.000049807 0.000056454 0.000154000 30 1 -0.000101236 -0.000088307 -0.000054872 31 1 0.000087170 -0.000066299 0.000168158 32 1 0.000194120 -0.000086706 0.000537631 33 1 0.002241899 0.000504911 0.000449857 ------------------------------------------------------------------- Cartesian Forces: Max 0.003988861 RMS 0.000968635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002562984 RMS 0.000629804 Search for a local minimum. Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.39D-03 DEPred=-1.00D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 2.4000D+00 8.2486D-01 Trust test= 1.38D+00 RLast= 2.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.00793 0.01491 0.01647 0.02029 Eigenvalues --- 0.02069 0.02381 0.02634 0.02678 0.02758 Eigenvalues --- 0.02792 0.02808 0.02819 0.02823 0.02827 Eigenvalues --- 0.02830 0.02839 0.02842 0.02851 0.02853 Eigenvalues --- 0.02855 0.02857 0.02861 0.02861 0.02867 Eigenvalues --- 0.03081 0.04560 0.09468 0.10172 0.10693 Eigenvalues --- 0.11411 0.13892 0.15052 0.15875 0.15979 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16022 0.16070 0.16104 Eigenvalues --- 0.18601 0.20136 0.21529 0.21946 0.22001 Eigenvalues --- 0.22016 0.22709 0.22972 0.23196 0.24023 Eigenvalues --- 0.24671 0.24965 0.25009 0.25133 0.27300 Eigenvalues --- 0.31188 0.31957 0.31971 0.32025 0.32189 Eigenvalues --- 0.32316 0.32695 0.33236 0.33244 0.33264 Eigenvalues --- 0.33286 0.33300 0.33312 0.33324 0.33479 Eigenvalues --- 0.33641 0.36566 0.43183 0.50040 0.50494 Eigenvalues --- 0.50502 0.50515 0.50696 0.51248 0.55902 Eigenvalues --- 0.56144 0.56379 0.56587 0.56726 0.56795 Eigenvalues --- 0.56841 0.66394 0.99540 RFO step: Lambda=-1.72609346D-03 EMin= 3.45500337D-03 Quartic linear search produced a step of 0.92659. Iteration 1 RMS(Cart)= 0.15205995 RMS(Int)= 0.01091843 Iteration 2 RMS(Cart)= 0.03289169 RMS(Int)= 0.00031090 Iteration 3 RMS(Cart)= 0.00051901 RMS(Int)= 0.00007072 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00007072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77504 -0.00243 -0.02336 -0.00270 -0.02608 2.74896 R2 3.92759 0.00119 0.03187 0.02327 0.05510 3.98269 R3 2.81208 -0.00255 -0.00667 -0.01239 -0.01906 2.79302 R4 2.06176 -0.00023 0.00039 -0.00063 -0.00024 2.06151 R5 4.01088 0.00124 0.02982 0.01902 0.04888 4.05976 R6 2.88545 -0.00049 -0.00812 -0.00333 -0.01146 2.87400 R7 2.06093 0.00002 0.00159 0.00058 0.00218 2.06311 R8 2.74798 -0.00051 -0.01302 -0.00539 -0.01841 2.72957 R9 2.31468 0.00256 0.00176 0.00420 0.00596 2.32064 R10 2.66622 0.00057 -0.00458 0.00079 -0.00379 2.66243 R11 2.66052 0.00066 -0.00536 0.00149 -0.00386 2.65665 R12 2.62302 -0.00017 -0.00379 -0.00065 -0.00445 2.61857 R13 2.05010 0.00010 0.00009 0.00063 0.00072 2.05082 R14 2.64632 -0.00009 -0.00603 -0.00030 -0.00633 2.63999 R15 2.05125 -0.00014 0.00252 -0.00066 0.00185 2.05311 R16 2.64389 -0.00013 -0.00584 -0.00051 -0.00635 2.63755 R17 2.05251 -0.00009 0.00259 -0.00042 0.00217 2.05467 R18 2.62749 -0.00034 -0.00401 -0.00112 -0.00512 2.62237 R19 2.05114 -0.00011 0.00244 -0.00051 0.00193 2.05307 R20 2.04887 0.00042 0.00319 0.00155 0.00474 2.05361 R21 2.64118 0.00026 -0.00804 0.00008 -0.00794 2.63323 R22 2.66018 0.00002 -0.00428 0.00025 -0.00402 2.65616 R23 2.63084 -0.00057 -0.00480 -0.00177 -0.00657 2.62427 R24 2.05206 0.00006 0.00259 0.00019 0.00278 2.05484 R25 2.64636 0.00022 -0.00450 0.00054 -0.00397 2.64238 R26 2.05051 -0.00001 0.00256 -0.00006 0.00249 2.05300 R27 2.64829 0.00003 -0.00458 -0.00007 -0.00467 2.64362 R28 2.57461 0.00004 0.00021 -0.00014 0.00007 2.57468 R29 2.62925 -0.00017 -0.00462 -0.00056 -0.00519 2.62406 R30 2.05087 -0.00003 0.00253 -0.00016 0.00237 2.05325 R31 2.05463 -0.00016 0.00184 -0.00078 0.00106 2.05569 R32 2.71318 -0.00011 -0.00065 -0.00006 -0.00071 2.71247 R33 2.07339 -0.00007 0.00217 -0.00041 0.00176 2.07515 R34 2.06082 -0.00015 0.00255 -0.00083 0.00172 2.06254 R35 2.07329 -0.00008 0.00216 -0.00047 0.00169 2.07498 A1 2.12797 -0.00116 0.00217 -0.00192 0.00019 2.12816 A2 2.00761 -0.00068 -0.01835 -0.00081 -0.01929 1.98832 A3 2.02954 -0.00082 0.00952 -0.01216 -0.00258 2.02697 A4 1.81900 -0.00063 -0.00963 -0.02107 -0.03069 1.78831 A5 2.04981 0.00198 0.01047 0.01705 0.02745 2.07727 A6 2.08250 -0.00026 0.00423 0.00392 0.00804 2.09055 A7 2.03749 -0.00105 -0.01084 -0.00418 -0.01521 2.02228 A8 2.14365 -0.00043 0.00539 -0.00615 -0.00078 2.14287 A9 1.84162 -0.00086 -0.01624 -0.02019 -0.03646 1.80516 A10 2.01716 0.00147 0.00757 0.01287 0.02040 2.03756 A11 2.21248 -0.00175 -0.01084 -0.01258 -0.02361 2.18886 A12 1.85367 0.00154 -0.00170 0.00950 0.00762 1.86129 A13 2.21447 0.00020 0.01130 0.00270 0.01378 2.22825 A14 2.04180 0.00171 0.01182 0.01098 0.02279 2.06459 A15 2.14447 -0.00119 -0.01099 -0.00965 -0.02065 2.12382 A16 2.09646 -0.00051 -0.00079 -0.00121 -0.00200 2.09446 A17 2.09043 0.00006 0.00046 -0.00011 0.00035 2.09078 A18 2.07527 0.00052 0.00105 0.00390 0.00495 2.08022 A19 2.11749 -0.00058 -0.00151 -0.00379 -0.00530 2.11219 A20 2.09168 0.00013 -0.00057 0.00037 -0.00021 2.09147 A21 2.09551 -0.00015 0.00388 -0.00050 0.00338 2.09889 A22 2.09599 0.00002 -0.00331 0.00014 -0.00317 2.09282 A23 2.10575 0.00006 0.00080 0.00065 0.00145 2.10720 A24 2.08948 -0.00001 -0.00078 -0.00024 -0.00102 2.08845 A25 2.08795 -0.00004 -0.00001 -0.00040 -0.00042 2.08753 A26 2.09311 0.00000 -0.00037 -0.00093 -0.00130 2.09182 A27 2.09567 0.00007 -0.00299 0.00057 -0.00243 2.09325 A28 2.09440 -0.00007 0.00336 0.00037 0.00372 2.09812 A29 2.08883 0.00026 0.00048 0.00127 0.00172 2.09055 A30 2.10868 -0.00001 -0.00313 -0.00065 -0.00383 2.10486 A31 2.08539 -0.00024 0.00280 -0.00042 0.00234 2.08773 A32 2.18081 -0.00208 -0.00322 -0.01238 -0.01571 2.16510 A33 2.00136 0.00191 0.00105 0.00999 0.01089 2.01226 A34 2.09923 0.00016 0.00165 0.00151 0.00306 2.10230 A35 2.09109 -0.00002 -0.00181 -0.00037 -0.00219 2.08890 A36 2.10245 -0.00021 -0.00229 -0.00225 -0.00459 2.09786 A37 2.08963 0.00023 0.00413 0.00268 0.00676 2.09639 A38 2.09702 -0.00002 0.00292 -0.00025 0.00266 2.09967 A39 2.10728 -0.00004 -0.00187 -0.00002 -0.00189 2.10539 A40 2.07862 0.00006 -0.00102 0.00037 -0.00065 2.07797 A41 2.09462 -0.00001 -0.00298 0.00009 -0.00293 2.09169 A42 2.09148 -0.00024 0.00073 -0.00183 -0.00109 2.09039 A43 2.09600 0.00025 0.00214 0.00169 0.00384 2.09985 A44 2.09602 0.00013 0.00129 0.00080 0.00207 2.09808 A45 2.08216 0.00006 -0.00070 0.00061 -0.00009 2.08207 A46 2.10486 -0.00018 -0.00057 -0.00132 -0.00189 2.10297 A47 2.08829 -0.00024 -0.00107 -0.00184 -0.00297 2.08532 A48 2.10176 0.00004 -0.00007 0.00016 0.00003 2.10179 A49 2.09305 0.00019 0.00108 0.00149 0.00251 2.09555 A50 2.02540 -0.00013 -0.00102 -0.00029 -0.00131 2.02409 A51 1.93794 0.00017 -0.00180 0.00187 0.00008 1.93802 A52 1.84940 0.00004 0.00235 -0.00032 0.00203 1.85142 A53 1.93582 0.00009 -0.00214 0.00095 -0.00119 1.93462 A54 1.91448 -0.00014 0.00022 -0.00143 -0.00121 1.91326 A55 1.91017 -0.00004 0.00108 0.00003 0.00111 1.91127 A56 1.91524 -0.00012 0.00034 -0.00118 -0.00084 1.91440 D1 -2.33696 -0.00084 0.02225 -0.01988 0.00254 -2.33441 D2 0.22622 -0.00009 0.02636 0.00687 0.03315 0.25937 D3 0.33162 0.00003 0.01151 0.01714 0.02873 0.36034 D4 2.89479 0.00078 0.01561 0.04389 0.05933 2.95412 D5 -1.99090 -0.00099 -0.08850 -0.16731 -0.25567 -2.24658 D6 1.21491 -0.00080 -0.07823 -0.15154 -0.22970 0.98521 D7 -0.53704 -0.00134 -0.07510 -0.17386 -0.24895 -0.78599 D8 2.66878 -0.00115 -0.06483 -0.15808 -0.22298 2.44579 D9 1.63450 -0.00118 -0.07031 -0.20047 -0.27081 1.36369 D10 -1.44287 -0.00099 -0.06004 -0.18469 -0.24484 -1.68771 D11 -2.22137 -0.00024 -0.07558 -0.02550 -0.10082 -2.32219 D12 0.99324 -0.00016 -0.05519 -0.02026 -0.07542 0.91782 D13 -0.80158 -0.00009 -0.06245 -0.02141 -0.08375 -0.88533 D14 2.41303 -0.00000 -0.04207 -0.01617 -0.05834 2.35468 D15 1.49217 -0.00019 -0.07374 -0.04655 -0.12032 1.37185 D16 -1.57641 -0.00010 -0.05335 -0.04131 -0.09491 -1.67132 D17 3.06428 0.00031 0.00707 0.01663 0.02384 3.08812 D18 -0.10998 0.00041 0.00841 0.02095 0.02949 -0.08049 D19 -0.16499 0.00023 -0.01797 0.01039 -0.00770 -0.17269 D20 2.94393 0.00033 -0.01662 0.01472 -0.00204 2.94188 D21 3.12401 -0.00004 -0.00100 -0.00179 -0.00273 3.12128 D22 -0.02016 -0.00001 -0.00100 -0.00033 -0.00127 -0.02143 D23 0.01414 -0.00012 -0.00208 -0.00581 -0.00790 0.00624 D24 -3.13003 -0.00009 -0.00208 -0.00435 -0.00645 -3.13648 D25 -3.11310 0.00000 0.00237 0.00260 0.00506 -3.10804 D26 0.00306 0.00018 0.00841 0.01167 0.02011 0.02318 D27 -0.00517 0.00014 0.00397 0.00727 0.01124 0.00608 D28 3.11099 0.00033 0.01002 0.01634 0.02630 3.13730 D29 -0.01060 0.00002 -0.00106 0.00064 -0.00039 -0.01099 D30 3.13587 -0.00000 -0.00129 -0.00015 -0.00143 3.13444 D31 3.13363 -0.00002 -0.00106 -0.00086 -0.00189 3.13174 D32 -0.00308 -0.00003 -0.00129 -0.00166 -0.00293 -0.00601 D33 -0.00182 0.00006 0.00233 0.00307 0.00540 0.00358 D34 -3.13939 0.00000 -0.00055 0.00020 -0.00036 -3.13975 D35 3.13489 0.00007 0.00258 0.00386 0.00645 3.14134 D36 -0.00268 0.00002 -0.00030 0.00099 0.00069 -0.00199 D37 0.01085 -0.00004 -0.00043 -0.00160 -0.00205 0.00880 D38 -3.12844 -0.00009 -0.00301 -0.00396 -0.00697 -3.13541 D39 -3.13477 0.00002 0.00245 0.00127 0.00371 -3.13106 D40 0.00913 -0.00003 -0.00013 -0.00109 -0.00121 0.00792 D41 -0.00724 -0.00006 -0.00271 -0.00356 -0.00626 -0.01350 D42 -3.12374 -0.00025 -0.00856 -0.01250 -0.02108 3.13837 D43 3.13205 -0.00001 -0.00015 -0.00120 -0.00133 3.13072 D44 0.01555 -0.00020 -0.00600 -0.01014 -0.01615 -0.00060 D45 -3.08170 0.00024 0.01808 0.01951 0.03743 -3.04426 D46 0.05436 0.00043 0.02127 0.03018 0.05129 0.10565 D47 -0.00769 0.00010 0.00724 0.00315 0.01041 0.00272 D48 3.12837 0.00029 0.01043 0.01383 0.02426 -3.13055 D49 3.07918 -0.00051 -0.01993 -0.02754 -0.04770 3.03148 D50 -0.04809 -0.00022 -0.01461 -0.01243 -0.02726 -0.07535 D51 -0.00147 -0.00024 -0.01002 -0.01199 -0.02197 -0.02343 D52 -3.12873 0.00005 -0.00470 0.00312 -0.00153 -3.13027 D53 0.01521 0.00002 0.00006 0.00410 0.00417 0.01938 D54 3.13168 0.00014 0.00159 0.00872 0.01034 -3.14116 D55 -3.12089 -0.00017 -0.00307 -0.00648 -0.00964 -3.13053 D56 -0.00442 -0.00005 -0.00154 -0.00186 -0.00346 -0.00788 D57 -0.01362 0.00001 -0.00455 -0.00256 -0.00710 -0.02072 D58 3.07810 -0.00004 -0.00718 -0.00364 -0.01081 3.06729 D59 -3.13051 -0.00011 -0.00605 -0.00710 -0.01316 3.13952 D60 -0.03878 -0.00016 -0.00867 -0.00818 -0.01687 -0.05566 D61 0.00441 -0.00015 0.00171 -0.00635 -0.00465 -0.00024 D62 3.12755 -0.00005 0.00268 -0.00071 0.00191 3.12946 D63 -3.08718 -0.00009 0.00438 -0.00516 -0.00077 -3.08796 D64 0.03596 0.00002 0.00535 0.00047 0.00578 0.04175 D65 1.64996 0.00034 0.01329 0.02466 0.03796 1.68792 D66 -1.54154 0.00028 0.01052 0.02353 0.03404 -1.50751 D67 0.00308 0.00026 0.00552 0.01352 0.01897 0.02205 D68 3.13042 -0.00002 0.00023 -0.00152 -0.00141 3.12901 D69 -3.11982 0.00015 0.00454 0.00780 0.01231 -3.10751 D70 0.00752 -0.00013 -0.00075 -0.00725 -0.00807 -0.00055 D71 1.06560 0.00002 -0.00402 -0.00388 -0.00789 1.05770 D72 -3.13986 -0.00004 -0.00332 -0.00477 -0.00809 3.13523 D73 -1.06236 -0.00011 -0.00267 -0.00586 -0.00853 -1.07090 Item Value Threshold Converged? Maximum Force 0.002563 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.635030 0.001800 NO RMS Displacement 0.174506 0.001200 NO Predicted change in Energy=-1.555030D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277784 -0.195890 -0.041243 2 6 0 0.385943 0.082859 1.382386 3 35 0 2.320384 -0.140324 0.474943 4 6 0 -0.117278 1.408249 1.932935 5 6 0 0.603322 2.261943 2.848526 6 6 0 0.021643 3.492467 3.212468 7 6 0 0.674632 4.324727 4.107496 8 6 0 1.899314 3.933292 4.653942 9 6 0 2.478062 2.711935 4.305519 10 6 0 1.838829 1.878341 3.398760 11 1 0 2.294337 0.929597 3.127896 12 1 0 3.428166 2.417874 4.742762 13 1 0 2.408419 4.587750 5.357283 14 1 0 0.236141 5.278282 4.388293 15 1 0 -0.934790 3.773242 2.783329 16 8 0 -1.273857 1.535802 1.540371 17 1 0 0.314875 -0.782682 2.043982 18 6 0 -0.230657 -1.487644 -0.548533 19 6 0 0.430569 -2.269481 -1.493629 20 6 0 -0.183311 -3.410601 -1.993119 21 6 0 -1.468210 -3.763525 -1.569216 22 6 0 -2.128396 -2.977103 -0.619092 23 6 0 -1.511653 -1.848243 -0.096121 24 1 0 -2.031793 -1.231854 0.633864 25 1 0 -3.131071 -3.253202 -0.304507 26 8 0 -2.094918 -4.835548 -2.129845 27 6 0 -1.998505 -6.070267 -1.404257 28 1 0 -2.444771 -5.976400 -0.405307 29 1 0 -2.554679 -6.807193 -1.986381 30 1 0 -0.951471 -6.387239 -1.309800 31 1 0 0.318351 -4.031508 -2.730059 32 1 0 1.425706 -1.992294 -1.833116 33 1 0 0.166849 0.696052 -0.659473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454688 0.000000 3 Br 2.107546 2.148331 0.000000 4 C 2.574241 1.520853 3.235122 0.000000 5 C 3.807583 2.635381 3.788547 1.444425 0.000000 6 C 4.925061 3.886817 5.096609 2.449585 1.408898 7 C 6.148618 5.050050 5.986703 3.723127 2.417678 8 C 6.459432 5.274392 5.851126 4.224496 2.780742 9 C 5.673712 4.453506 4.778447 3.750272 2.416604 10 C 4.309631 3.066007 3.585472 2.489173 1.405840 11 H 3.921306 2.721348 2.860693 2.733665 2.170881 12 H 6.296299 5.098975 5.097631 4.635153 3.404731 13 H 7.521097 6.339106 6.797035 5.311735 3.868025 14 H 7.041952 6.004194 7.001405 4.596830 3.406465 15 H 5.020214 4.162440 5.589347 2.642856 2.157327 16 O 2.812090 2.211547 4.106471 1.228028 2.400490 17 H 2.166532 1.091751 2.626132 2.235904 3.162315 18 C 1.478000 2.564200 3.061142 3.815329 5.127859 19 C 2.536247 3.715771 3.461212 5.056399 6.278372 20 C 3.789036 4.891047 4.801513 6.216074 7.499205 21 C 4.255727 5.190809 5.626688 6.390409 7.753319 22 C 3.722735 4.437475 5.388495 5.457908 6.850859 23 C 2.436260 3.084803 4.234101 4.082413 5.480666 24 H 2.619759 2.852052 4.489782 3.510427 4.904608 25 H 4.586584 5.132670 6.325813 5.984833 7.369134 26 O 5.614125 6.533083 6.951615 7.707286 9.079596 27 C 6.445743 7.163235 7.572874 8.402623 9.709861 28 H 6.399932 6.922673 7.585600 8.088117 9.367422 29 H 7.450888 8.213931 8.618092 9.423134 10.751676 30 H 6.438408 7.134332 7.274221 8.484152 9.722006 31 H 4.684372 5.817627 5.424158 7.178039 8.414829 32 H 2.784887 3.965705 3.091501 5.303548 6.379076 33 H 1.090906 2.143174 2.573740 2.703429 3.866339 6 7 8 9 10 6 C 0.000000 7 C 1.385686 0.000000 8 C 2.407867 1.397023 0.000000 9 C 2.799641 2.427483 1.395729 0.000000 10 C 2.437678 2.800440 2.408726 1.387699 0.000000 11 H 3.426455 3.887154 3.392204 2.144127 1.086725 12 H 3.885994 3.409047 2.154476 1.086439 2.150216 13 H 3.390660 2.153409 1.087286 2.151683 3.391333 14 H 2.148886 1.086457 2.155391 3.408695 3.886822 15 H 1.085245 2.155873 3.399552 3.884713 3.415021 16 O 2.881452 4.262023 5.050872 4.806895 3.641396 17 H 4.441649 5.520248 5.618074 4.691085 3.352448 18 C 6.245822 7.502120 7.809550 6.966739 5.585137 19 C 7.450813 8.655388 8.855746 7.914345 6.566818 20 C 8.648265 9.888825 10.121932 9.178300 7.818844 21 C 8.816665 10.111213 10.455090 9.592557 8.212670 22 C 7.820413 9.138617 9.580235 8.822495 7.446969 23 C 6.466911 7.781760 8.223378 7.489158 6.109612 24 H 5.760643 7.089883 7.635009 7.026615 5.683281 25 H 8.234851 9.558983 10.076542 9.396679 8.046542 26 O 10.118102 11.423023 11.784151 10.922022 9.545479 27 C 10.809303 12.065694 12.327448 11.391588 10.048606 28 H 10.432206 11.670872 11.944415 11.041437 9.721991 29 H 11.821525 13.095168 13.389920 12.471179 11.123901 30 H 10.909007 12.113525 12.255878 11.228912 9.913431 31 H 9.592281 10.803043 10.975471 9.981870 8.648734 32 H 7.583660 8.704006 8.798795 7.805130 6.521120 33 H 4.778383 6.012413 6.458602 5.835806 4.545611 11 12 13 14 15 11 H 0.000000 12 H 2.471504 0.000000 13 H 4.285472 2.475052 0.000000 14 H 4.973514 4.300768 2.476806 0.000000 15 H 4.316515 4.971095 4.297174 2.492416 0.000000 16 O 3.952180 5.756943 6.119017 4.939324 2.581870 17 H 2.832849 5.217237 6.648491 6.499022 4.781709 18 C 5.072945 7.525814 8.874334 8.388559 6.266900 19 C 5.921674 8.357600 9.892851 9.570974 7.528019 20 C 7.155476 9.611763 11.167770 10.788654 8.659490 21 C 7.631841 10.100756 11.521650 10.961341 8.719635 22 C 6.990192 9.419695 10.654894 9.940641 7.652995 23 C 5.709311 8.125045 9.302074 8.599542 6.342326 24 H 5.441274 7.746917 8.711714 7.849914 5.556492 25 H 7.662391 10.032927 11.145508 10.302753 7.983064 26 O 8.952446 11.417063 12.850513 12.256000 9.979802 27 C 9.379072 11.801829 13.369097 12.935875 10.749979 28 H 9.090404 11.465507 12.975444 12.523328 10.368363 29 H 10.465500 12.890992 14.436290 13.945747 11.718353 30 H 9.152294 11.547500 13.273629 13.036988 10.953965 31 H 7.926709 10.349326 12.002712 11.719637 9.637527 32 H 5.822679 8.167105 9.796149 9.642731 7.754025 33 H 4.350277 6.541025 7.508082 6.817740 4.747166 16 17 18 19 20 16 O 0.000000 17 H 2.855357 0.000000 18 C 3.820080 2.741479 0.000000 19 C 5.156588 3.839094 1.393447 0.000000 20 C 6.175900 4.842760 2.405583 1.388702 0.000000 21 C 6.147370 5.011987 2.784414 2.417280 1.398290 22 C 5.075414 4.228123 2.413478 2.795326 2.420584 23 C 3.766486 3.008598 1.405580 2.429546 2.793573 24 H 3.009342 2.774354 2.169696 3.415570 3.881348 25 H 5.457781 4.847000 3.404283 3.881623 3.400804 26 O 7.398563 6.297115 4.145416 3.656167 2.388181 27 C 8.188299 6.723142 4.985778 4.511581 3.273456 28 H 7.847921 6.370978 5.007168 4.815940 3.770765 29 H 9.147899 7.795698 5.980475 5.453929 4.142496 30 H 8.426267 6.653010 5.010501 4.347385 3.149185 31 H 7.194903 5.774629 3.395837 2.155479 1.086403 32 H 5.578128 4.210580 2.156006 1.087373 2.150844 33 H 2.760457 3.085001 2.222352 3.091884 4.331954 21 22 23 24 25 21 C 0.000000 22 C 1.398942 0.000000 23 C 2.416650 1.388595 0.000000 24 H 3.403019 2.150610 1.087823 0.000000 25 H 2.150586 1.086531 2.154031 2.484915 0.000000 26 O 1.362462 2.395269 3.660632 4.541881 2.628553 27 C 2.372654 3.193904 4.446767 5.250265 3.229243 28 H 2.684245 3.023504 4.243581 4.874540 2.810155 29 H 3.258582 4.089106 5.408528 6.182516 3.973887 30 H 2.686669 3.673044 4.731733 5.614527 3.947588 31 H 2.147364 3.399194 3.879843 4.967616 4.288073 32 H 3.403182 3.882698 3.415549 4.314922 4.968978 33 H 4.836205 4.331495 3.099705 3.197431 5.157411 26 27 28 29 30 26 O 0.000000 27 C 1.435376 0.000000 28 H 2.097134 1.098120 0.000000 29 H 2.029617 1.091448 1.789440 0.000000 30 H 2.094681 1.098032 1.793556 1.790084 0.000000 31 H 2.613542 3.358885 4.101453 4.063469 3.029694 32 H 4.535079 5.342191 5.735183 6.249017 5.023979 33 H 6.154363 7.143286 7.169851 8.091112 7.200456 31 32 33 31 H 0.000000 32 H 2.487798 0.000000 33 H 5.163343 3.192078 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.388738 -0.136134 -0.791014 2 6 0 0.642466 0.202476 0.177531 3 35 0 0.545093 -1.916962 -0.159853 4 6 0 1.830597 1.050439 -0.249432 5 6 0 3.214270 0.763464 0.049668 6 6 0 4.202551 1.618245 -0.477250 7 6 0 5.538094 1.386014 -0.189991 8 6 0 5.896154 0.313842 0.630932 9 6 0 4.922680 -0.532345 1.164202 10 6 0 3.583745 -0.316608 0.870229 11 1 0 2.829205 -0.979601 1.285053 12 1 0 5.215278 -1.358851 1.805783 13 1 0 6.944812 0.135239 0.855894 14 1 0 6.306903 2.036452 -0.597732 15 1 0 3.902139 2.450793 -1.105242 16 8 0 1.371046 2.057247 -0.781601 17 1 0 0.308131 0.310271 1.211224 18 6 0 -1.827554 -0.009061 -0.477736 19 6 0 -2.760539 -1.026216 -0.669125 20 6 0 -4.108720 -0.772302 -0.453646 21 6 0 -4.533767 0.503066 -0.068958 22 6 0 -3.594132 1.521389 0.123767 23 6 0 -2.241793 1.269252 -0.065454 24 1 0 -1.514191 2.065871 0.073660 25 1 0 -3.935256 2.512015 0.411595 26 8 0 -5.865325 0.763576 0.055102 27 6 0 -6.403214 0.669621 1.382563 28 1 0 -5.914317 1.384609 2.057573 29 1 0 -7.463777 0.912774 1.296890 30 1 0 -6.287819 -0.347499 1.779834 31 1 0 -4.849162 -1.554108 -0.597856 32 1 0 -2.434471 -2.016437 -0.978195 33 1 0 -0.064074 -0.055283 -1.829346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7595695 0.1284916 0.1154301 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1683.6383060325 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.17D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 0.003744 0.000724 0.001829 Ang= 0.48 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3339.96740769 A.U. after 16 cycles NFock= 16 Conv=0.55D-08 -V/T= 2.0069 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 -0.005846018 0.000635300 -0.009346037 2 6 0.003589218 -0.004090372 0.005011112 3 35 -0.000524227 0.000321309 0.002883808 4 6 -0.003517422 -0.003310268 -0.003440592 5 6 0.001024713 0.001833341 0.001086422 6 6 -0.002813402 0.000649230 -0.000770900 7 6 -0.001599183 0.002634973 0.000611354 8 6 0.001971517 0.002395037 0.002442913 9 6 0.003158691 -0.001287771 0.001090370 10 6 0.002521766 -0.002515323 -0.000147528 11 1 -0.000249235 0.001436473 0.000949787 12 1 -0.000696167 -0.000168551 -0.000513182 13 1 -0.000391696 -0.000557757 -0.000425153 14 1 -0.000109223 -0.000805859 -0.000537684 15 1 -0.000032991 -0.000122431 -0.000082125 16 8 0.000773225 0.002055197 0.000585029 17 1 -0.000252635 0.000976795 0.000481303 18 6 0.000467125 0.007149976 0.007505764 19 6 0.002196753 -0.000293718 -0.006377600 20 6 0.004521263 -0.001064151 -0.003404187 21 6 -0.002971138 -0.001433625 -0.000372666 22 6 -0.004169898 -0.000968070 0.001689660 23 6 -0.000309408 -0.002006348 0.003352685 24 1 -0.000065576 -0.000207497 -0.000997016 25 1 0.000667086 0.000258797 -0.000393724 26 8 0.001527821 0.000916017 0.000089912 27 6 -0.000350929 -0.000967310 0.000857211 28 1 0.000354497 -0.000247852 -0.000623853 29 1 0.000344304 0.000663806 0.000323294 30 1 -0.000746978 0.000101999 -0.000017247 31 1 -0.000499454 0.000302059 0.000603105 32 1 -0.000665403 -0.000544494 0.000133776 33 1 0.002693004 -0.001738911 -0.002248014 ------------------------------------------------------------------- Cartesian Forces: Max 0.009346037 RMS 0.002372280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007030269 RMS 0.001483024 Search for a local minimum. Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.31D-03 DEPred=-1.56D-03 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 6.70D-01 DXNew= 2.4000D+00 2.0091D+00 Trust test= 1.48D+00 RLast= 6.70D-01 DXMaxT set to 2.01D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00784 0.01491 0.01681 0.02033 Eigenvalues --- 0.02080 0.02452 0.02650 0.02680 0.02762 Eigenvalues --- 0.02797 0.02807 0.02817 0.02827 0.02827 Eigenvalues --- 0.02830 0.02839 0.02842 0.02851 0.02853 Eigenvalues --- 0.02854 0.02857 0.02861 0.02862 0.02874 Eigenvalues --- 0.03144 0.04483 0.09452 0.10176 0.10686 Eigenvalues --- 0.11389 0.14830 0.15360 0.15855 0.15990 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16016 0.16059 0.16079 0.16150 Eigenvalues --- 0.18684 0.20130 0.21526 0.21992 0.22004 Eigenvalues --- 0.22067 0.22899 0.23057 0.23875 0.24046 Eigenvalues --- 0.24492 0.24961 0.25015 0.25337 0.27969 Eigenvalues --- 0.31361 0.31963 0.31980 0.32071 0.32186 Eigenvalues --- 0.32391 0.32607 0.33237 0.33244 0.33265 Eigenvalues --- 0.33286 0.33301 0.33312 0.33323 0.33472 Eigenvalues --- 0.33501 0.43045 0.44589 0.50032 0.50466 Eigenvalues --- 0.50482 0.50528 0.50783 0.53743 0.55938 Eigenvalues --- 0.56145 0.56537 0.56596 0.56756 0.56795 Eigenvalues --- 0.57270 0.98091 1.38030 RFO step: Lambda=-2.00302655D-03 EMin= 2.75654836D-04 Quartic linear search produced a step of 1.08442. Iteration 1 RMS(Cart)= 0.16276275 RMS(Int)= 0.04884217 Iteration 2 RMS(Cart)= 0.12737132 RMS(Int)= 0.01138173 Iteration 3 RMS(Cart)= 0.03360940 RMS(Int)= 0.00041234 Iteration 4 RMS(Cart)= 0.00052024 RMS(Int)= 0.00026092 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00026092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74896 0.00703 -0.02828 -0.00565 -0.03393 2.71503 R2 3.98269 0.00204 0.05975 0.04833 0.10795 4.09064 R3 2.79302 -0.00237 -0.02067 -0.01877 -0.03944 2.75358 R4 2.06151 -0.00042 -0.00026 -0.00134 -0.00160 2.05991 R5 4.05976 -0.00230 0.05300 0.01265 0.06578 4.12554 R6 2.87400 0.00224 -0.01242 -0.00290 -0.01533 2.85867 R7 2.06311 -0.00047 0.00236 0.00033 0.00270 2.06581 R8 2.72957 0.00580 -0.01997 -0.00186 -0.02183 2.70774 R9 2.32064 -0.00070 0.00646 0.00317 0.00964 2.33028 R10 2.66243 0.00222 -0.00411 0.00017 -0.00395 2.65848 R11 2.65665 0.00386 -0.00419 0.00155 -0.00263 2.65402 R12 2.61857 0.00204 -0.00483 -0.00106 -0.00590 2.61266 R13 2.05082 0.00003 0.00078 0.00029 0.00107 2.05189 R14 2.63999 0.00321 -0.00686 -0.00146 -0.00833 2.63166 R15 2.05311 -0.00080 0.00201 0.00011 0.00212 2.05523 R16 2.63755 0.00299 -0.00688 -0.00152 -0.00839 2.62915 R17 2.05467 -0.00079 0.00235 0.00030 0.00265 2.05733 R18 2.62237 0.00211 -0.00555 -0.00132 -0.00686 2.61551 R19 2.05307 -0.00077 0.00210 0.00017 0.00227 2.05534 R20 2.05361 -0.00160 0.00514 0.00049 0.00563 2.05925 R21 2.63323 0.00663 -0.00862 0.00255 -0.00599 2.62724 R22 2.65616 0.00341 -0.00436 0.00099 -0.00333 2.65284 R23 2.62427 0.00089 -0.00713 -0.00416 -0.01126 2.61300 R24 2.05484 -0.00079 0.00302 0.00070 0.00372 2.05856 R25 2.64238 0.00404 -0.00431 0.00191 -0.00246 2.63993 R26 2.05300 -0.00081 0.00270 0.00036 0.00306 2.05607 R27 2.64362 0.00253 -0.00506 -0.00084 -0.00597 2.63764 R28 2.57468 -0.00115 0.00008 -0.00180 -0.00173 2.57295 R29 2.62406 0.00215 -0.00563 -0.00169 -0.00732 2.61674 R30 2.05325 -0.00080 0.00257 0.00035 0.00293 2.05618 R31 2.05569 -0.00076 0.00115 -0.00051 0.00064 2.05633 R32 2.71247 0.00063 -0.00077 0.00039 -0.00038 2.71209 R33 2.07515 -0.00073 0.00190 0.00007 0.00197 2.07712 R34 2.06254 -0.00080 0.00186 0.00019 0.00205 2.06459 R35 2.07498 -0.00074 0.00183 0.00000 0.00184 2.07682 A1 2.12816 -0.00006 0.00021 -0.00211 -0.00245 2.12571 A2 1.98832 0.00203 -0.02091 -0.00268 -0.02440 1.96392 A3 2.02697 0.00081 -0.00280 -0.00736 -0.00979 2.01718 A4 1.78831 0.00041 -0.03329 -0.01760 -0.05069 1.73762 A5 2.07727 -0.00119 0.02977 0.01809 0.04769 2.12496 A6 2.09055 -0.00102 0.00872 -0.00114 0.00728 2.09782 A7 2.02228 0.00120 -0.01649 -0.01045 -0.02736 1.99492 A8 2.14287 -0.00078 -0.00085 -0.00380 -0.00465 2.13822 A9 1.80516 0.00068 -0.03954 -0.01446 -0.05414 1.75102 A10 2.03756 -0.00024 0.02213 0.01159 0.03366 2.07123 A11 2.18886 0.00287 -0.02561 -0.00436 -0.03027 2.15859 A12 1.86129 0.00089 0.00826 0.00512 0.01310 1.87439 A13 2.22825 -0.00372 0.01494 -0.00102 0.01358 2.24183 A14 2.06459 -0.00296 0.02472 0.00665 0.03136 2.09595 A15 2.12382 0.00336 -0.02239 -0.00266 -0.02506 2.09876 A16 2.09446 -0.00041 -0.00217 -0.00398 -0.00616 2.08830 A17 2.09078 0.00029 0.00038 0.00175 0.00211 2.09288 A18 2.08022 -0.00030 0.00537 0.00292 0.00831 2.08853 A19 2.11219 0.00001 -0.00575 -0.00467 -0.01041 2.10177 A20 2.09147 0.00024 -0.00022 0.00072 0.00047 2.09195 A21 2.09889 -0.00069 0.00367 -0.00058 0.00309 2.10199 A22 2.09282 0.00045 -0.00344 -0.00014 -0.00356 2.08925 A23 2.10720 -0.00032 0.00157 -0.00079 0.00076 2.10796 A24 2.08845 0.00020 -0.00111 0.00034 -0.00078 2.08767 A25 2.08753 0.00011 -0.00045 0.00045 -0.00001 2.08752 A26 2.09182 -0.00003 -0.00140 -0.00000 -0.00140 2.09042 A27 2.09325 0.00045 -0.00263 0.00002 -0.00263 2.09062 A28 2.09812 -0.00042 0.00403 -0.00002 0.00400 2.10212 A29 2.09055 0.00022 0.00186 0.00229 0.00406 2.09461 A30 2.10486 0.00057 -0.00415 0.00032 -0.00395 2.10091 A31 2.08773 -0.00080 0.00254 -0.00255 -0.00014 2.08759 A32 2.16510 -0.00243 -0.01704 -0.01849 -0.03584 2.12925 A33 2.01226 0.00350 0.01181 0.01859 0.02981 2.04206 A34 2.10230 -0.00108 0.00332 -0.00136 0.00169 2.10399 A35 2.08890 0.00041 -0.00238 0.00039 -0.00200 2.08690 A36 2.09786 0.00015 -0.00497 -0.00255 -0.00772 2.09014 A37 2.09639 -0.00056 0.00733 0.00207 0.00919 2.10558 A38 2.09967 -0.00075 0.00288 -0.00007 0.00280 2.10247 A39 2.10539 0.00058 -0.00205 0.00044 -0.00164 2.10375 A40 2.07797 0.00017 -0.00070 -0.00031 -0.00103 2.07694 A41 2.09169 0.00125 -0.00318 0.00065 -0.00263 2.08906 A42 2.09039 -0.00095 -0.00118 -0.00288 -0.00402 2.08637 A43 2.09985 -0.00030 0.00417 0.00208 0.00630 2.10614 A44 2.09808 -0.00053 0.00224 -0.00087 0.00130 2.09939 A45 2.08207 0.00021 -0.00010 0.00060 0.00050 2.08257 A46 2.10297 0.00032 -0.00205 0.00030 -0.00174 2.10122 A47 2.08532 0.00068 -0.00322 0.00097 -0.00251 2.08281 A48 2.10179 -0.00013 0.00003 -0.00061 -0.00089 2.10090 A49 2.09555 -0.00056 0.00272 -0.00094 0.00141 2.09696 A50 2.02409 0.00080 -0.00142 0.00125 -0.00017 2.02392 A51 1.93802 0.00033 0.00008 0.00052 0.00061 1.93863 A52 1.85142 -0.00037 0.00220 0.00041 0.00260 1.85403 A53 1.93462 0.00019 -0.00130 -0.00086 -0.00215 1.93247 A54 1.91326 -0.00003 -0.00131 -0.00065 -0.00196 1.91130 A55 1.91127 -0.00013 0.00120 0.00086 0.00206 1.91333 A56 1.91440 0.00000 -0.00091 -0.00032 -0.00123 1.91317 D1 -2.33441 -0.00087 0.00276 -0.01055 -0.00694 -2.34136 D2 0.25937 -0.00104 0.03595 -0.00703 0.02904 0.28840 D3 0.36034 0.00069 0.03115 0.02537 0.05632 0.41666 D4 2.95412 0.00051 0.06434 0.02889 0.09230 3.04642 D5 -2.24658 -0.00021 -0.27726 -0.17573 -0.45224 -2.69882 D6 0.98521 -0.00001 -0.24909 -0.15992 -0.40843 0.57678 D7 -0.78599 -0.00292 -0.26997 -0.19178 -0.46166 -1.24765 D8 2.44579 -0.00273 -0.24181 -0.17597 -0.41785 2.02794 D9 1.36369 -0.00264 -0.29367 -0.20800 -0.50226 0.86143 D10 -1.68771 -0.00245 -0.26551 -0.19219 -0.45845 -2.14616 D11 -2.32219 0.00005 -0.10934 -0.03225 -0.14112 -2.46331 D12 0.91782 -0.00010 -0.08178 -0.02955 -0.11112 0.80670 D13 -0.88533 -0.00014 -0.09082 -0.01482 -0.10548 -0.99081 D14 2.35468 -0.00029 -0.06327 -0.01212 -0.07548 2.27920 D15 1.37185 -0.00021 -0.13048 -0.02908 -0.15982 1.21203 D16 -1.67132 -0.00036 -0.10293 -0.02638 -0.12982 -1.80114 D17 3.08812 0.00002 0.02585 0.01191 0.03790 3.12602 D18 -0.08049 -0.00012 0.03198 0.01223 0.04435 -0.03614 D19 -0.17269 0.00059 -0.00835 0.00892 0.00043 -0.17226 D20 2.94188 0.00044 -0.00221 0.00924 0.00688 2.94877 D21 3.12128 -0.00002 -0.00296 -0.00207 -0.00488 3.11640 D22 -0.02143 -0.00002 -0.00138 -0.00165 -0.00288 -0.02431 D23 0.00624 0.00006 -0.00857 -0.00241 -0.01099 -0.00475 D24 -3.13648 0.00006 -0.00699 -0.00199 -0.00898 3.13773 D25 -3.10804 0.00008 0.00548 0.00260 0.00828 -3.09977 D26 0.02318 0.00001 0.02181 0.00961 0.03152 0.05470 D27 0.00608 -0.00011 0.01219 0.00309 0.01527 0.02135 D28 3.13730 -0.00018 0.02852 0.01010 0.03851 -3.10737 D29 -0.01099 0.00001 -0.00042 -0.00006 -0.00042 -0.01141 D30 3.13444 0.00000 -0.00155 -0.00076 -0.00230 3.13214 D31 3.13174 0.00002 -0.00205 -0.00050 -0.00245 3.12929 D32 -0.00601 0.00001 -0.00318 -0.00119 -0.00433 -0.01034 D33 0.00358 -0.00004 0.00585 0.00186 0.00772 0.01130 D34 -3.13975 0.00005 -0.00039 0.00075 0.00034 -3.13941 D35 3.14134 -0.00004 0.00700 0.00255 0.00960 -3.13225 D36 -0.00199 0.00005 0.00075 0.00145 0.00222 0.00023 D37 0.00880 0.00000 -0.00222 -0.00119 -0.00346 0.00534 D38 -3.13541 0.00009 -0.00756 -0.00203 -0.00960 3.13817 D39 -3.13106 -0.00009 0.00402 -0.00008 0.00392 -3.12714 D40 0.00792 -0.00001 -0.00132 -0.00092 -0.00222 0.00570 D41 -0.01350 0.00007 -0.00679 -0.00130 -0.00809 -0.02159 D42 3.13837 0.00013 -0.02286 -0.00826 -0.03113 3.10723 D43 3.13072 -0.00001 -0.00145 -0.00046 -0.00190 3.12882 D44 -0.00060 0.00005 -0.01752 -0.00742 -0.02494 -0.02554 D45 -3.04426 -0.00025 0.04060 0.01595 0.05570 -2.98856 D46 0.10565 0.00002 0.05562 0.02829 0.08306 0.18871 D47 0.00272 -0.00024 0.01129 0.00027 0.01164 0.01436 D48 -3.13055 0.00004 0.02631 0.01262 0.03900 -3.09155 D49 3.03148 -0.00020 -0.05172 -0.02573 -0.07849 2.95299 D50 -0.07535 0.00019 -0.02956 -0.00687 -0.03735 -0.11271 D51 -0.02343 0.00007 -0.02382 -0.00952 -0.03322 -0.05666 D52 -3.13027 0.00047 -0.00166 0.00934 0.00792 -3.12235 D53 0.01938 0.00017 0.00452 0.00526 0.00967 0.02905 D54 -3.14116 0.00020 0.01121 0.00917 0.02045 -3.12071 D55 -3.13053 -0.00010 -0.01045 -0.00710 -0.01802 3.13464 D56 -0.00788 -0.00007 -0.00376 -0.00319 -0.00724 -0.01513 D57 -0.02072 0.00001 -0.00770 -0.00160 -0.00926 -0.02998 D58 3.06729 0.00008 -0.01173 -0.00461 -0.01627 3.05102 D59 3.13952 -0.00003 -0.01427 -0.00546 -0.01987 3.11965 D60 -0.05566 0.00004 -0.01830 -0.00846 -0.02687 -0.08253 D61 -0.00024 -0.00016 -0.00504 -0.00774 -0.01276 -0.01300 D62 3.12946 -0.00018 0.00207 -0.00469 -0.00277 3.12669 D63 -3.08796 -0.00021 -0.00084 -0.00456 -0.00535 -3.09330 D64 0.04175 -0.00023 0.00627 -0.00152 0.00464 0.04638 D65 1.68792 0.00048 0.04117 0.03561 0.07680 1.76472 D66 -1.50751 0.00059 0.03691 0.03255 0.06944 -1.43806 D67 0.02205 0.00013 0.02057 0.01320 0.03354 0.05560 D68 3.12901 -0.00025 -0.00153 -0.00559 -0.00754 3.12147 D69 -3.10751 0.00015 0.01335 0.01011 0.02344 -3.08407 D70 -0.00055 -0.00023 -0.00875 -0.00867 -0.01765 -0.01820 D71 1.05770 0.00005 -0.00856 -0.00457 -0.01313 1.04457 D72 3.13523 -0.00003 -0.00877 -0.00482 -0.01359 3.12164 D73 -1.07090 -0.00014 -0.00925 -0.00543 -0.01468 -1.08558 Item Value Threshold Converged? Maximum Force 0.007030 0.000450 NO RMS Force 0.001483 0.000300 NO Maximum Displacement 1.028173 0.001800 NO RMS Displacement 0.297257 0.001200 NO Predicted change in Energy=-4.059520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387549 -0.226715 -0.087580 2 6 0 0.393469 0.167964 1.293865 3 35 0 2.428220 -0.267541 0.633390 4 6 0 -0.052772 1.558068 1.689933 5 6 0 0.579229 2.333281 2.715967 6 6 0 0.112911 3.627506 3.010317 7 6 0 0.706125 4.360784 4.021197 8 6 0 1.754643 3.809979 4.753729 9 6 0 2.224791 2.531075 4.472581 10 6 0 1.650234 1.797127 3.449425 11 1 0 2.041649 0.808643 3.210356 12 1 0 3.046716 2.117935 5.052849 13 1 0 2.217513 4.390156 5.550218 14 1 0 0.358195 5.365466 4.250078 15 1 0 -0.712739 4.043631 2.440989 16 8 0 -1.103010 1.793556 1.088141 17 1 0 0.235632 -0.653883 1.997209 18 6 0 -0.153619 -1.509609 -0.517176 19 6 0 0.267895 -2.132619 -1.686388 20 6 0 -0.402375 -3.252704 -2.142592 21 6 0 -1.517766 -3.739067 -1.456348 22 6 0 -1.935779 -3.110161 -0.282488 23 6 0 -1.240981 -2.018489 0.210420 24 1 0 -1.579763 -1.518328 1.115495 25 1 0 -2.813582 -3.485433 0.239578 26 8 0 -2.226909 -4.777521 -1.978401 27 6 0 -1.969422 -6.066625 -1.402521 28 1 0 -2.196701 -6.071648 -0.327125 29 1 0 -2.628967 -6.768611 -1.918122 30 1 0 -0.922246 -6.360688 -1.559867 31 1 0 -0.074043 -3.764019 -3.045117 32 1 0 1.141827 -1.754667 -2.215595 33 1 0 0.452039 0.624571 -0.765358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436731 0.000000 3 Br 2.164672 2.183140 0.000000 4 C 2.557125 1.512743 3.256448 0.000000 5 C 3.801342 2.597206 3.810535 1.432873 0.000000 6 C 4.952516 3.872125 5.116819 2.460374 1.406809 7 C 6.166741 5.011570 5.988676 3.723699 2.414642 8 C 6.449971 5.204588 5.835844 4.210071 2.777537 9 C 5.637014 4.363744 4.755315 3.725207 2.415096 10 C 4.266230 2.979944 3.577453 2.460323 1.404448 11 H 3.832023 2.607663 2.819285 2.694426 2.169705 12 H 6.244403 4.997206 5.060105 4.607547 3.405274 13 H 7.513257 6.266624 6.775968 5.298746 3.866224 14 H 7.077332 5.979504 7.006869 4.606465 3.405363 15 H 5.083321 4.190511 5.631984 2.679116 2.161039 16 O 2.772288 2.219081 4.113940 1.233129 2.402300 17 H 2.133518 1.093178 2.610882 2.251738 3.091573 18 C 1.457131 2.528522 3.087462 3.780495 5.075242 19 C 2.490577 3.767009 3.677892 5.012339 6.278688 20 C 3.742146 4.913611 4.962815 6.160682 7.468090 21 C 4.223785 5.146006 5.655908 6.332845 7.660223 22 C 3.708113 4.319304 5.288081 5.406341 6.704257 23 C 2.439543 2.936981 4.087512 4.048773 5.341239 24 H 2.643098 2.601739 4.226206 3.482226 4.696558 25 H 4.579684 4.974335 6.163311 5.929798 7.176426 26 O 5.578568 6.483204 6.987960 7.636965 8.970786 27 C 6.433422 7.191930 7.557351 8.448240 9.696184 28 H 6.395230 6.947614 7.483324 8.177868 9.359969 29 H 7.432809 8.219979 8.622602 9.433368 10.705688 30 H 6.442734 7.245564 7.291258 8.603714 9.804198 31 H 4.633855 5.874166 5.658453 7.123607 8.413913 32 H 2.726173 4.070977 3.461656 5.258748 6.430252 33 H 1.090059 2.110052 2.580242 2.674828 3.880140 6 7 8 9 10 6 C 0.000000 7 C 1.382562 0.000000 8 C 2.401679 1.392615 0.000000 9 C 2.792922 2.420316 1.391288 0.000000 10 C 2.430322 2.791165 2.400768 1.384068 0.000000 11 H 3.421409 3.880566 3.387092 2.143250 1.089706 12 H 3.880458 3.401918 2.149870 1.087638 2.150361 13 H 3.385569 2.150130 1.088691 2.148846 3.385105 14 H 2.148878 1.087579 2.150179 3.401098 3.878590 15 H 1.085814 2.147282 3.389887 3.878695 3.412823 16 O 2.921746 4.297261 5.066427 4.803397 3.627123 17 H 4.401334 5.428147 5.461855 4.497574 3.180798 18 C 6.237323 7.469773 7.727996 6.847016 5.470129 19 C 7.433849 8.656377 8.888195 7.969465 6.612892 20 C 8.611346 9.858310 10.104131 9.171401 7.809266 21 C 8.767931 10.027800 10.308337 9.406040 8.046879 22 C 7.774051 9.017560 9.320464 8.470216 7.132190 23 C 6.445907 7.681691 7.974112 7.132750 5.780069 24 H 5.738912 6.944952 7.262635 6.491712 5.183855 25 H 8.175283 9.394259 9.719530 8.916382 7.624579 26 O 10.050202 11.318414 11.615485 10.716733 9.365870 27 C 10.852900 12.054299 12.219467 11.226249 9.923804 28 H 10.514106 11.669188 11.792996 10.797851 9.538283 29 H 11.827370 13.048440 13.252782 12.283493 10.976976 30 H 11.032777 12.196304 12.266610 11.196326 9.912649 31 H 9.557086 10.796013 11.024135 10.071178 8.722302 32 H 7.572095 8.745636 8.939369 8.016987 6.705681 33 H 4.836150 6.077413 6.504147 5.849222 4.535962 11 12 13 14 15 11 H 0.000000 12 H 2.473699 0.000000 13 H 4.281719 2.469401 0.000000 14 H 4.967865 4.291742 2.469546 0.000000 15 H 4.317838 4.966248 4.286462 2.483335 0.000000 16 O 3.919532 5.748422 6.138268 4.989139 2.654307 17 H 2.621527 4.992204 6.480281 6.428297 4.812794 18 C 4.907952 7.377425 8.788786 8.381845 6.316789 19 C 5.981249 8.438387 9.935596 9.564051 7.492859 20 C 7.149954 9.618439 11.156005 10.757209 8.622183 21 C 7.424906 9.874645 11.363473 10.907568 8.741149 22 C 6.586116 8.979091 10.369428 9.881434 7.751767 23 C 5.269531 7.677465 9.030247 8.567322 6.481032 24 H 4.787261 7.080218 8.306399 7.808196 5.783083 25 H 7.130069 9.429125 10.748939 10.221677 8.120748 26 O 8.737793 11.171254 12.668042 12.180185 9.981805 27 C 9.199817 11.568080 13.236890 12.963888 10.888943 28 H 8.821326 11.113362 12.785843 12.581171 10.591669 29 H 10.272815 12.640353 14.275243 13.935769 11.814328 30 H 9.107086 11.461576 13.266199 13.149057 11.149018 31 H 8.032207 10.483968 12.067377 11.694196 9.563717 32 H 6.068046 8.453161 9.961114 9.649627 7.664427 33 H 4.285679 6.543242 7.561946 6.902136 4.829838 16 17 18 19 20 16 O 0.000000 17 H 2.933994 0.000000 18 C 3.793321 2.684384 0.000000 19 C 4.999224 3.969457 1.390278 0.000000 20 C 6.032683 4.929389 2.396296 1.382742 0.000000 21 C 6.103799 4.951749 2.777305 2.412919 1.396989 22 C 5.159318 3.993163 2.406853 2.789750 2.414877 23 C 3.914220 2.689824 1.403821 2.426441 2.786254 24 H 3.346135 2.195529 2.167851 3.412000 3.874201 25 H 5.613718 4.517150 3.398818 3.877493 3.397472 26 O 7.337975 6.234900 4.136781 3.647578 2.383474 27 C 8.290748 6.761524 4.984714 4.534597 3.304768 28 H 8.066013 6.377378 5.002250 4.841258 3.802890 29 H 9.202003 7.805489 5.978888 5.471557 4.167698 30 H 8.575332 6.823570 5.021052 4.394202 3.204590 31 H 7.002088 5.932445 3.388094 2.150473 1.088024 32 H 5.342645 4.447542 2.150083 1.089341 2.152674 33 H 2.687035 3.051729 2.232295 2.912783 4.202388 21 22 23 24 25 21 C 0.000000 22 C 1.395781 0.000000 23 C 2.411454 1.384720 0.000000 24 H 3.398514 2.148263 1.088161 0.000000 25 H 2.149334 1.088081 2.150778 2.481741 0.000000 26 O 1.361547 2.396031 3.657219 4.540190 2.633080 27 C 2.371585 3.161690 4.418100 5.213371 3.173586 28 H 2.678998 2.973294 4.198863 4.816065 2.718493 29 H 3.259776 4.066948 5.387101 6.153790 3.933067 30 H 2.690401 3.636602 4.700021 5.571206 3.883587 31 H 2.146892 3.394954 3.873905 4.961957 4.286246 32 H 3.404076 3.878908 3.410707 4.308024 4.966758 33 H 4.837245 4.459043 3.286978 3.501120 5.344746 26 27 28 29 30 26 O 0.000000 27 C 1.435174 0.000000 28 H 2.098187 1.099162 0.000000 29 H 2.032172 1.092534 1.789940 0.000000 30 H 2.093737 1.099004 1.796506 1.790990 0.000000 31 H 2.607662 3.404787 4.149495 4.101869 3.109358 32 H 4.532360 5.379028 5.774808 6.280686 5.089775 33 H 6.150678 7.144337 7.214376 8.092009 7.163362 31 32 33 31 H 0.000000 32 H 2.490772 0.000000 33 H 4.973308 2.870500 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.408511 -0.196738 -0.834282 2 6 0 0.655245 0.196193 0.047889 3 35 0 0.553869 -1.981097 -0.075539 4 6 0 1.830810 0.986758 -0.482624 5 6 0 3.184553 0.775627 -0.063181 6 6 0 4.223531 1.542821 -0.620899 7 6 0 5.524653 1.356866 -0.191971 8 6 0 5.800224 0.419921 0.800789 9 6 0 4.781593 -0.344841 1.360442 10 6 0 3.478765 -0.179641 0.923417 11 1 0 2.687869 -0.802493 1.340549 12 1 0 5.015532 -1.074236 2.132590 13 1 0 6.825959 0.278197 1.136989 14 1 0 6.335549 1.939118 -0.623550 15 1 0 3.996794 2.278893 -1.386262 16 8 0 1.378311 1.893677 -1.185011 17 1 0 0.346261 0.348238 1.085410 18 6 0 -1.809395 -0.033456 -0.468093 19 6 0 -2.810822 -0.829153 -1.012962 20 6 0 -4.136429 -0.517046 -0.773526 21 6 0 -4.473732 0.609136 -0.018861 22 6 0 -3.464113 1.403738 0.526555 23 6 0 -2.133599 1.071203 0.335233 24 1 0 -1.348038 1.702565 0.745563 25 1 0 -3.733485 2.287325 1.101562 26 8 0 -5.782556 0.959034 0.116645 27 6 0 -6.405336 0.593928 1.357036 28 1 0 -5.890847 1.059254 2.209638 29 1 0 -7.431810 0.964279 1.303935 30 1 0 -6.413029 -0.497953 1.481719 31 1 0 -4.932444 -1.140055 -1.176040 32 1 0 -2.544375 -1.710185 -1.595588 33 1 0 -0.090026 -0.248135 -1.875509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7265921 0.1294116 0.1179257 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1684.1974783808 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.07D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999985 0.005092 0.000866 0.002043 Ang= 0.64 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3339.97068610 A.U. after 17 cycles NFock= 17 Conv=0.46D-08 -V/T= 2.0069 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 -0.011228907 -0.000762803 -0.017241405 2 6 0.014433438 -0.010900070 0.012082002 3 35 -0.000200874 0.003345931 0.007637688 4 6 -0.013385581 -0.005253428 -0.010450251 5 6 0.005663122 0.004968397 0.005497575 6 6 -0.006661195 0.002021708 -0.003806542 7 6 -0.002696447 0.006293563 0.000956450 8 6 0.004138895 0.004803685 0.006525862 9 6 0.006100019 -0.003437863 0.003692382 10 6 0.004287794 -0.006514275 -0.000851793 11 1 -0.001417861 0.003378652 0.002535065 12 1 -0.001138921 -0.000117488 -0.001320418 13 1 -0.000786957 -0.001012844 -0.001031819 14 1 -0.000341868 -0.001550121 -0.001024841 15 1 -0.000008258 -0.001220319 -0.000592030 16 8 0.006373921 0.003226228 0.003830299 17 1 -0.001370359 0.005389564 0.002889159 18 6 0.002179208 0.018858209 0.010087785 19 6 0.004108663 -0.003140447 -0.012049363 20 6 0.008513633 -0.002433888 -0.010114682 21 6 -0.005850150 -0.004568893 -0.002424357 22 6 -0.006801048 -0.002855626 0.009993574 23 6 -0.003562731 -0.003336174 0.002258805 24 1 -0.001735695 -0.001588278 -0.002335478 25 1 0.001184490 0.000597071 -0.001280024 26 8 0.003931384 0.003873397 0.000235067 27 6 -0.000439644 -0.003598117 0.002197586 28 1 0.000506954 -0.000230607 -0.001505061 29 1 0.000734309 0.001522898 0.000464959 30 1 -0.001570840 0.000441986 0.000327557 31 1 -0.001449270 0.000818764 0.001237532 32 1 -0.002541440 -0.000766988 -0.000548873 33 1 0.001032215 -0.006251825 -0.005872412 ------------------------------------------------------------------- Cartesian Forces: Max 0.018858209 RMS 0.005541281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021656117 RMS 0.004074761 Search for a local minimum. Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.28D-03 DEPred=-4.06D-03 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 1.19D+00 DXNew= 3.3789D+00 3.5578D+00 Trust test= 8.08D-01 RLast= 1.19D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00725 0.01491 0.01698 0.02030 Eigenvalues --- 0.02117 0.02436 0.02609 0.02686 0.02750 Eigenvalues --- 0.02767 0.02797 0.02818 0.02824 0.02827 Eigenvalues --- 0.02832 0.02841 0.02850 0.02852 0.02853 Eigenvalues --- 0.02856 0.02860 0.02861 0.02864 0.02875 Eigenvalues --- 0.03091 0.04300 0.09103 0.10176 0.10678 Eigenvalues --- 0.11444 0.14638 0.15390 0.15782 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16031 0.16044 0.16078 0.16149 Eigenvalues --- 0.18419 0.20561 0.21353 0.21995 0.22027 Eigenvalues --- 0.22087 0.22968 0.23289 0.23829 0.23942 Eigenvalues --- 0.24858 0.24989 0.25020 0.26197 0.27958 Eigenvalues --- 0.31381 0.31960 0.31975 0.31989 0.32086 Eigenvalues --- 0.32212 0.32478 0.33237 0.33244 0.33267 Eigenvalues --- 0.33286 0.33303 0.33313 0.33317 0.33357 Eigenvalues --- 0.33485 0.43066 0.45129 0.49950 0.50452 Eigenvalues --- 0.50465 0.50501 0.50821 0.54094 0.55964 Eigenvalues --- 0.56146 0.56496 0.56610 0.56794 0.56843 Eigenvalues --- 0.57654 0.94987 1.31264 RFO step: Lambda=-4.06890273D-03 EMin= 1.49860780D-03 Quartic linear search produced a step of 0.08607. Iteration 1 RMS(Cart)= 0.10474195 RMS(Int)= 0.00300167 Iteration 2 RMS(Cart)= 0.00577335 RMS(Int)= 0.00013792 Iteration 3 RMS(Cart)= 0.00002136 RMS(Int)= 0.00013778 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71503 0.02166 -0.00292 0.00359 0.00064 2.71567 R2 4.09064 0.00917 0.00929 0.08268 0.09189 4.18253 R3 2.75358 -0.00111 -0.00339 -0.02768 -0.03108 2.72250 R4 2.05991 -0.00117 -0.00014 -0.00397 -0.00411 2.05580 R5 4.12554 -0.00905 0.00566 -0.00508 0.00069 4.12622 R6 2.85867 0.00613 -0.00132 0.00069 -0.00063 2.85804 R7 2.06581 -0.00200 0.00023 -0.00255 -0.00232 2.06348 R8 2.70774 0.01484 -0.00188 0.00655 0.00468 2.71241 R9 2.33028 -0.00668 0.00083 0.00378 0.00461 2.33488 R10 2.65848 0.00387 -0.00034 0.00321 0.00287 2.66136 R11 2.65402 0.00718 -0.00023 0.00574 0.00552 2.65954 R12 2.61266 0.00509 -0.00051 0.00105 0.00054 2.61320 R13 2.05189 -0.00015 0.00009 0.00036 0.00045 2.05234 R14 2.63166 0.00743 -0.00072 0.00177 0.00105 2.63271 R15 2.05523 -0.00154 0.00018 -0.00146 -0.00127 2.05395 R16 2.62915 0.00704 -0.00072 0.00158 0.00086 2.63001 R17 2.05733 -0.00163 0.00023 -0.00125 -0.00102 2.05631 R18 2.61551 0.00551 -0.00059 0.00073 0.00014 2.61565 R19 2.05534 -0.00152 0.00019 -0.00130 -0.00111 2.05423 R20 2.05925 -0.00413 0.00048 -0.00075 -0.00026 2.05898 R21 2.62724 0.01689 -0.00052 0.01274 0.01223 2.63948 R22 2.65284 0.01011 -0.00029 0.00760 0.00732 2.66016 R23 2.61300 0.00265 -0.00097 -0.00409 -0.00506 2.60795 R24 2.05856 -0.00204 0.00032 -0.00085 -0.00053 2.05803 R25 2.63993 0.00802 -0.00021 0.00529 0.00506 2.64499 R26 2.05607 -0.00185 0.00026 -0.00119 -0.00092 2.05515 R27 2.63764 0.00718 -0.00051 0.00341 0.00288 2.64052 R28 2.57295 -0.00384 -0.00015 -0.00471 -0.00485 2.56810 R29 2.61674 0.00337 -0.00063 -0.00180 -0.00243 2.61431 R30 2.05618 -0.00178 0.00025 -0.00118 -0.00093 2.05525 R31 2.05633 -0.00213 0.00005 -0.00351 -0.00346 2.05287 R32 2.71209 0.00213 -0.00003 0.00187 0.00183 2.71392 R33 2.07712 -0.00158 0.00017 -0.00144 -0.00127 2.07585 R34 2.06459 -0.00164 0.00018 -0.00162 -0.00145 2.06314 R35 2.07682 -0.00166 0.00016 -0.00170 -0.00154 2.07528 A1 2.12571 0.00897 -0.00021 0.01623 0.01519 2.14090 A2 1.96392 0.00353 -0.00210 -0.00022 -0.00325 1.96067 A3 2.01718 0.00539 -0.00084 -0.01298 -0.01351 2.00367 A4 1.73762 0.00231 -0.00436 -0.01803 -0.02233 1.71529 A5 2.12496 -0.01075 0.00410 0.00749 0.01083 2.13578 A6 2.09782 -0.00389 0.00063 -0.00814 -0.00752 2.09030 A7 1.99492 0.00644 -0.00236 -0.00261 -0.00496 1.98995 A8 2.13822 -0.00267 -0.00040 -0.01810 -0.01847 2.11975 A9 1.75102 0.00279 -0.00466 -0.01642 -0.02126 1.72975 A10 2.07123 -0.00300 0.00290 0.01284 0.01570 2.08692 A11 2.15859 0.00834 -0.00261 -0.00396 -0.00660 2.15199 A12 1.87439 0.00077 0.00113 0.01489 0.01598 1.89037 A13 2.24183 -0.00892 0.00117 -0.00900 -0.00788 2.23395 A14 2.09595 -0.00971 0.00270 0.00356 0.00625 2.10220 A15 2.09876 0.00957 -0.00216 0.00207 -0.00009 2.09867 A16 2.08830 0.00013 -0.00053 -0.00560 -0.00612 2.08217 A17 2.09288 0.00052 0.00018 0.00240 0.00258 2.09546 A18 2.08853 -0.00164 0.00071 0.00396 0.00468 2.09320 A19 2.10177 0.00112 -0.00090 -0.00636 -0.00726 2.09452 A20 2.09195 0.00027 0.00004 0.00152 0.00156 2.09350 A21 2.10199 -0.00125 0.00027 -0.00345 -0.00318 2.09880 A22 2.08925 0.00099 -0.00031 0.00193 0.00163 2.09088 A23 2.10796 -0.00088 0.00007 -0.00190 -0.00183 2.10613 A24 2.08767 0.00052 -0.00007 0.00111 0.00105 2.08872 A25 2.08752 0.00036 -0.00000 0.00078 0.00078 2.08830 A26 2.09042 -0.00006 -0.00012 0.00030 0.00018 2.09060 A27 2.09062 0.00091 -0.00023 0.00204 0.00182 2.09243 A28 2.10212 -0.00086 0.00034 -0.00235 -0.00201 2.10011 A29 2.09461 0.00002 0.00035 0.00323 0.00357 2.09818 A30 2.10091 0.00123 -0.00034 0.00215 0.00179 2.10270 A31 2.08759 -0.00124 -0.00001 -0.00549 -0.00553 2.08207 A32 2.12925 -0.00489 -0.00309 -0.03668 -0.03978 2.08947 A33 2.04206 0.00976 0.00257 0.04423 0.04669 2.08875 A34 2.10399 -0.00484 0.00015 -0.00838 -0.00823 2.09575 A35 2.08690 0.00226 -0.00017 0.00590 0.00572 2.09262 A36 2.09014 0.00011 -0.00066 -0.00450 -0.00520 2.08494 A37 2.10558 -0.00238 0.00079 -0.00170 -0.00095 2.10463 A38 2.10247 -0.00197 0.00024 -0.00325 -0.00301 2.09946 A39 2.10375 0.00167 -0.00014 0.00305 0.00291 2.10665 A40 2.07694 0.00030 -0.00009 0.00022 0.00013 2.07707 A41 2.08906 0.00295 -0.00023 0.00275 0.00249 2.09156 A42 2.08637 -0.00173 -0.00035 -0.00517 -0.00553 2.08084 A43 2.10614 -0.00122 0.00054 0.00190 0.00243 2.10857 A44 2.09939 -0.00095 0.00011 -0.00120 -0.00109 2.09830 A45 2.08257 0.00013 0.00004 0.00088 0.00092 2.08349 A46 2.10122 0.00082 -0.00015 0.00031 0.00016 2.10139 A47 2.08281 0.00260 -0.00022 0.00428 0.00403 2.08684 A48 2.10090 0.00086 -0.00008 0.00451 0.00438 2.10528 A49 2.09696 -0.00344 0.00012 -0.00948 -0.00942 2.08754 A50 2.02392 0.00244 -0.00001 0.00377 0.00376 2.02768 A51 1.93863 0.00058 0.00005 0.00267 0.00272 1.94134 A52 1.85403 -0.00103 0.00022 -0.00143 -0.00120 1.85282 A53 1.93247 0.00013 -0.00019 -0.00059 -0.00078 1.93169 A54 1.91130 0.00019 -0.00017 -0.00121 -0.00138 1.90992 A55 1.91333 -0.00016 0.00018 0.00101 0.00119 1.91452 A56 1.91317 0.00029 -0.00011 -0.00057 -0.00068 1.91249 D1 -2.34136 -0.00083 -0.00060 -0.03723 -0.03775 -2.37911 D2 0.28840 -0.00244 0.00250 -0.02916 -0.02667 0.26173 D3 0.41666 0.00124 0.00485 0.02678 0.03156 0.44822 D4 3.04642 -0.00037 0.00794 0.03485 0.04264 3.08906 D5 -2.69882 0.00220 -0.03892 -0.08982 -0.12850 -2.82732 D6 0.57678 0.00219 -0.03515 -0.08245 -0.11726 0.45951 D7 -1.24765 -0.00262 -0.03973 -0.12518 -0.16502 -1.41266 D8 2.02794 -0.00262 -0.03596 -0.11781 -0.15378 1.87417 D9 0.86143 -0.00370 -0.04323 -0.15829 -0.20181 0.65962 D10 -2.14616 -0.00371 -0.03946 -0.15092 -0.19057 -2.33673 D11 -2.46331 -0.00017 -0.01215 -0.01731 -0.02938 -2.49269 D12 0.80670 -0.00076 -0.00956 -0.03149 -0.04105 0.76565 D13 -0.99081 0.00087 -0.00908 0.01155 0.00248 -0.98833 D14 2.27920 0.00028 -0.00650 -0.00263 -0.00919 2.27002 D15 1.21203 -0.00116 -0.01376 -0.02095 -0.03467 1.17736 D16 -1.80114 -0.00175 -0.01117 -0.03513 -0.04635 -1.84748 D17 3.12602 -0.00060 0.00326 0.01259 0.01590 -3.14127 D18 -0.03614 -0.00101 0.00382 0.01432 0.01819 -0.01795 D19 -0.17226 0.00128 0.00004 0.03180 0.03179 -0.14047 D20 2.94877 0.00087 0.00059 0.03353 0.03408 2.98285 D21 3.11640 -0.00001 -0.00042 -0.00209 -0.00250 3.11391 D22 -0.02431 -0.00003 -0.00025 -0.00066 -0.00088 -0.02520 D23 -0.00475 0.00029 -0.00095 -0.00390 -0.00484 -0.00958 D24 3.13773 0.00027 -0.00077 -0.00247 -0.00323 3.13450 D25 -3.09977 0.00010 0.00071 0.00173 0.00246 -3.09731 D26 0.05470 -0.00026 0.00271 0.01061 0.01335 0.06805 D27 0.02135 -0.00042 0.00131 0.00356 0.00487 0.02622 D28 -3.10737 -0.00078 0.00331 0.01244 0.01576 -3.09161 D29 -0.01141 0.00001 -0.00004 0.00127 0.00125 -0.01017 D30 3.13214 0.00004 -0.00020 0.00030 0.00010 3.13225 D31 3.12929 0.00003 -0.00021 -0.00017 -0.00036 3.12893 D32 -0.01034 0.00006 -0.00037 -0.00114 -0.00150 -0.01184 D33 0.01130 -0.00018 0.00066 0.00177 0.00243 0.01373 D34 -3.13941 0.00010 0.00003 0.00095 0.00098 -3.13843 D35 -3.13225 -0.00021 0.00083 0.00273 0.00357 -3.12868 D36 0.00023 0.00007 0.00019 0.00192 0.00211 0.00235 D37 0.00534 0.00005 -0.00030 -0.00213 -0.00243 0.00291 D38 3.13817 0.00028 -0.00083 -0.00271 -0.00354 3.13464 D39 -3.12714 -0.00023 0.00034 -0.00132 -0.00098 -3.12812 D40 0.00570 0.00000 -0.00019 -0.00190 -0.00209 0.00361 D41 -0.02159 0.00026 -0.00070 -0.00061 -0.00131 -0.02290 D42 3.10723 0.00064 -0.00268 -0.00936 -0.01202 3.09521 D43 3.12882 0.00001 -0.00016 -0.00004 -0.00022 3.12860 D44 -0.02554 0.00039 -0.00215 -0.00880 -0.01093 -0.03647 D45 -2.98856 -0.00190 0.00479 -0.00168 0.00277 -2.98579 D46 0.18871 -0.00188 0.00715 0.00791 0.01475 0.20346 D47 0.01436 -0.00080 0.00100 -0.00547 -0.00439 0.00997 D48 -3.09155 -0.00078 0.00336 0.00412 0.00758 -3.08396 D49 2.95299 0.00115 -0.00676 -0.00599 -0.01306 2.93993 D50 -0.11271 0.00100 -0.00322 0.00484 0.00143 -0.11127 D51 -0.05666 0.00118 -0.00286 0.00364 0.00076 -0.05590 D52 -3.12235 0.00102 0.00068 0.01448 0.01525 -3.10710 D53 0.02905 -0.00008 0.00083 0.00016 0.00093 0.02997 D54 -3.12071 -0.00021 0.00176 0.00373 0.00550 -3.11521 D55 3.13464 -0.00005 -0.00155 -0.00958 -0.01127 3.12336 D56 -0.01513 -0.00018 -0.00062 -0.00601 -0.00670 -0.02182 D57 -0.02998 0.00029 -0.00080 0.00653 0.00575 -0.02423 D58 3.05102 0.00026 -0.00140 -0.00316 -0.00450 3.04652 D59 3.11965 0.00041 -0.00171 0.00300 0.00124 3.12089 D60 -0.08253 0.00039 -0.00231 -0.00669 -0.00901 -0.09154 D61 -0.01300 0.00021 -0.00110 -0.00815 -0.00922 -0.02222 D62 3.12669 -0.00039 -0.00024 -0.01102 -0.01128 3.11541 D63 -3.09330 0.00024 -0.00046 0.00189 0.00148 -3.09182 D64 0.04638 -0.00035 0.00040 -0.00098 -0.00058 0.04581 D65 1.76472 0.00127 0.00661 0.06383 0.07043 1.83515 D66 -1.43806 0.00140 0.00598 0.05408 0.06007 -1.37800 D67 0.05560 -0.00082 0.00289 0.00330 0.00612 0.06172 D68 3.12147 -0.00048 -0.00065 -0.00689 -0.00761 3.11385 D69 -3.08407 -0.00022 0.00202 0.00619 0.00821 -3.07586 D70 -0.01820 0.00013 -0.00152 -0.00399 -0.00553 -0.02373 D71 1.04457 0.00007 -0.00113 -0.00486 -0.00599 1.03858 D72 3.12164 -0.00001 -0.00117 -0.00572 -0.00690 3.11475 D73 -1.08558 -0.00021 -0.00126 -0.00758 -0.00884 -1.09442 Item Value Threshold Converged? Maximum Force 0.021656 0.000450 NO RMS Force 0.004075 0.000300 NO Maximum Displacement 0.346597 0.001800 NO RMS Displacement 0.104569 0.001200 NO Predicted change in Energy=-2.463679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358660 -0.257626 -0.049248 2 6 0 0.351125 0.181436 1.319087 3 35 0 2.402641 -0.351346 0.794578 4 6 0 -0.034598 1.606292 1.648318 5 6 0 0.591696 2.371988 2.688360 6 6 0 0.184358 3.695649 2.944070 7 6 0 0.770489 4.414951 3.969410 8 6 0 1.756248 3.825166 4.757670 9 6 0 2.172574 2.519527 4.514922 10 6 0 1.605566 1.798603 3.478286 11 1 0 1.967931 0.792868 3.267698 12 1 0 2.947328 2.074103 5.133824 13 1 0 2.212383 4.394292 5.565203 14 1 0 0.464638 5.439637 4.163931 15 1 0 -0.592498 4.150517 2.336533 16 8 0 -1.029593 1.903646 0.978848 17 1 0 0.145090 -0.612818 2.039546 18 6 0 -0.183735 -1.527036 -0.461535 19 6 0 0.175973 -2.064479 -1.699548 20 6 0 -0.476368 -3.181605 -2.180238 21 6 0 -1.521652 -3.757880 -1.449241 22 6 0 -1.886848 -3.216841 -0.213779 23 6 0 -1.201786 -2.130584 0.300641 24 1 0 -1.510635 -1.701739 1.249756 25 1 0 -2.716125 -3.655389 0.336521 26 8 0 -2.222249 -4.787805 -1.992601 27 6 0 -1.941028 -6.093517 -1.464831 28 1 0 -2.145848 -6.139328 -0.386576 29 1 0 -2.604745 -6.783019 -1.990210 30 1 0 -0.895891 -6.371871 -1.655161 31 1 0 -0.190488 -3.625381 -3.131065 32 1 0 1.001022 -1.622202 -2.256090 33 1 0 0.514331 0.563206 -0.746022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437071 0.000000 3 Br 2.213297 2.183503 0.000000 4 C 2.551582 1.512411 3.240579 0.000000 5 C 3.803113 2.594475 3.779217 1.435348 0.000000 6 C 4.961725 3.875315 5.091096 2.468264 1.408329 7 C 6.176746 5.012257 5.954920 3.731515 2.418006 8 C 6.459791 5.203363 5.793718 4.218839 2.783873 9 C 5.642208 4.358636 4.704871 3.731358 2.420180 10 C 4.269233 2.975062 3.529858 2.464936 1.407369 11 H 3.833461 2.604803 2.759443 2.700774 2.173310 12 H 6.245190 4.987452 5.000855 4.610801 3.408523 13 H 7.523210 6.264338 6.731727 5.306963 3.872023 14 H 7.086671 5.979523 6.974516 4.612166 3.406453 15 H 5.101801 4.204666 5.622744 2.694062 2.165471 16 O 2.766825 2.233416 4.110860 1.235566 2.402156 17 H 2.129515 1.091949 2.591303 2.260486 3.086986 18 C 1.440686 2.524989 3.106349 3.780406 5.072033 19 C 2.453892 3.766560 3.756799 4.972636 6.253703 20 C 3.713226 4.923420 5.014837 6.146296 7.462332 21 C 4.212758 5.166154 5.660324 6.370285 7.691636 22 C 3.718378 4.348160 5.256193 5.491889 6.767614 23 C 2.462800 2.965502 4.049883 4.140387 5.402864 24 H 2.695763 2.649020 4.164670 3.644257 4.804647 25 H 4.598687 5.009460 6.109688 6.049520 7.266506 26 O 5.564192 6.502530 6.988572 7.676365 9.005127 27 C 6.430401 7.237348 7.546185 8.521339 9.763629 28 H 6.401623 7.006870 7.455509 8.282077 9.454728 29 H 7.424948 8.257860 8.613673 9.498688 10.766633 30 H 6.444909 7.303906 7.288913 8.677896 9.875938 31 H 4.597927 5.881246 5.731866 7.087820 8.393208 32 H 2.672986 4.056769 3.589733 5.171082 6.369356 33 H 1.087884 2.106433 2.602992 2.668748 3.882353 6 7 8 9 10 6 C 0.000000 7 C 1.382847 0.000000 8 C 2.403488 1.393169 0.000000 9 C 2.793536 2.419929 1.391742 0.000000 10 C 2.429815 2.789952 2.401351 1.384140 0.000000 11 H 3.422281 3.878885 3.385211 2.139813 1.089568 12 H 3.880519 3.402066 2.150903 1.087053 2.148727 13 H 3.386934 2.150823 1.088151 2.149283 3.385418 14 H 2.146651 1.086906 2.151115 3.401070 3.876719 15 H 1.086053 2.143350 3.388859 3.879579 3.415639 16 O 2.923534 4.300048 5.072735 4.810094 3.633496 17 H 4.402567 5.421620 5.447910 4.477697 3.165109 18 C 6.245805 7.473355 7.723322 6.833154 5.457441 19 C 7.398806 8.629806 8.881489 7.976163 6.616427 20 C 8.601843 9.852943 10.110093 9.183952 7.820218 21 C 8.818545 10.070295 10.333100 9.414053 8.058196 22 C 7.876828 9.099712 9.358275 8.470269 7.140237 23 C 6.546305 7.758464 8.005375 7.125308 5.780758 24 H 5.905548 7.072054 7.316055 6.484322 5.189359 25 H 8.321651 9.512347 9.772788 8.915605 7.635033 26 O 10.106012 11.366300 11.643791 10.726576 9.378888 27 C 10.944562 12.137182 12.278828 11.263379 9.964853 28 H 10.641891 11.784415 11.873532 10.846623 9.592759 29 H 11.913383 13.126454 13.307355 12.315717 11.012511 30 H 11.120918 12.278768 12.334415 11.249105 9.968260 31 H 9.520780 10.769733 11.024180 10.089850 8.736643 32 H 7.482523 8.675092 8.912745 8.023283 6.704510 33 H 4.851584 6.094002 6.517160 5.852735 4.534510 11 12 13 14 15 11 H 0.000000 12 H 2.466416 0.000000 13 H 4.278848 2.471742 0.000000 14 H 4.965439 4.293164 2.472027 0.000000 15 H 4.323965 4.966558 4.283817 2.473611 0.000000 16 O 3.931643 5.754023 6.143971 4.988057 2.661351 17 H 2.609035 4.964538 6.463367 6.422409 4.829244 18 C 4.890686 7.353897 8.782089 8.387482 6.342782 19 C 6.004089 8.455959 9.931732 9.527616 7.450280 20 C 7.172939 9.635334 11.163129 10.745221 8.612474 21 C 7.425363 9.865118 11.384347 10.956612 8.816924 22 C 6.561843 8.942047 10.398542 9.981405 7.902999 23 C 5.234225 7.632444 9.052413 8.660844 6.630861 24 H 4.732397 7.015440 8.345391 7.961995 6.022704 25 H 7.093602 9.376348 10.790120 10.367537 8.333187 26 O 8.739123 11.162269 12.692410 12.236127 10.064347 27 C 9.224917 11.582240 13.291589 13.056945 11.009502 28 H 8.850551 11.129947 12.859822 12.711970 10.756818 29 H 10.293154 12.650137 14.325546 14.024545 11.929461 30 H 9.152568 11.497614 13.330615 13.237242 11.258167 31 H 8.069936 10.518478 12.071206 11.654214 9.514243 32 H 6.105712 8.488911 9.941742 9.558972 7.546905 33 H 4.275003 6.540250 7.575762 6.920238 4.857573 16 17 18 19 20 16 O 0.000000 17 H 2.972802 0.000000 18 C 3.815725 2.683156 0.000000 19 C 4.936923 4.011122 1.396751 0.000000 20 C 6.012125 4.979102 2.403575 1.380066 0.000000 21 C 6.179855 4.984082 2.782489 2.410848 1.399667 22 C 5.326972 3.998397 2.411932 2.791179 2.420259 23 C 4.094463 2.672354 1.407696 2.429680 2.790275 24 H 3.647409 2.133294 2.172487 3.416815 3.876154 25 H 5.844643 4.510442 3.402907 3.878248 3.402214 26 O 7.418049 6.268414 4.139120 3.640584 2.379745 27 C 8.411711 6.831589 4.994740 4.557404 3.337104 28 H 8.234066 6.455755 5.012858 4.870231 3.840900 29 H 9.314212 7.865869 5.985272 5.484660 4.187634 30 H 8.685623 6.921069 5.040271 4.438974 3.260292 31 H 6.940145 5.993610 3.395509 2.149406 1.087537 32 H 5.198060 4.494883 2.152472 1.089061 2.149459 33 H 2.675006 3.046106 2.222013 2.815746 4.130625 21 22 23 24 25 21 C 0.000000 22 C 1.397304 0.000000 23 C 2.410911 1.383435 0.000000 24 H 3.392996 2.139861 1.086331 0.000000 25 H 2.150864 1.087592 2.149312 2.470618 0.000000 26 O 1.358978 2.396796 3.655287 4.532447 2.636492 27 C 2.373040 3.137408 4.400932 5.180920 3.128915 28 H 2.681450 2.939026 4.175350 4.772135 2.649158 29 H 3.258405 4.048296 5.372284 6.124855 3.899762 30 H 2.695725 3.607464 4.680518 5.534129 3.828750 31 H 2.148973 3.399279 3.877337 4.963343 4.289976 32 H 3.402353 3.879910 3.412871 4.313433 4.967159 33 H 4.828201 4.509734 3.361110 3.635051 5.422572 26 27 28 29 30 26 O 0.000000 27 C 1.436144 0.000000 28 H 2.100421 1.098492 0.000000 29 H 2.031548 1.091767 1.787894 0.000000 30 H 2.093408 1.098188 1.796045 1.789269 0.000000 31 H 2.602957 3.454333 4.204234 4.135319 3.196732 32 H 4.525477 5.410582 5.813975 6.301291 5.149636 33 H 6.138090 7.131439 7.220091 8.077354 7.135163 31 32 33 31 H 0.000000 32 H 2.489578 0.000000 33 H 4.871289 2.700589 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.423974 -0.099621 -0.832511 2 6 0 0.660686 0.232834 0.049622 3 35 0 0.563601 -1.942854 -0.107343 4 6 0 1.846156 1.009979 -0.477729 5 6 0 3.197249 0.767125 -0.058455 6 6 0 4.256874 1.528003 -0.589164 7 6 0 5.551628 1.309583 -0.155378 8 6 0 5.806042 0.344230 0.816367 9 6 0 4.770278 -0.418682 1.347503 10 6 0 3.473777 -0.220711 0.905079 11 1 0 2.675455 -0.851900 1.294233 12 1 0 4.984146 -1.172958 2.100504 13 1 0 6.826200 0.178106 1.156591 14 1 0 6.372858 1.889004 -0.569162 15 1 0 4.055972 2.288442 -1.338085 16 8 0 1.423295 1.929599 -1.186327 17 1 0 0.365258 0.344068 1.094945 18 6 0 -1.806444 0.035691 -0.450351 19 6 0 -2.793812 -0.637317 -1.173591 20 6 0 -4.126022 -0.369598 -0.932499 21 6 0 -4.492269 0.599587 0.008570 22 6 0 -3.505076 1.278336 0.727740 23 6 0 -2.169206 0.976935 0.531520 24 1 0 -1.408791 1.528706 1.076895 25 1 0 -3.797031 2.047246 1.439355 26 8 0 -5.804090 0.925383 0.149305 27 6 0 -6.462334 0.412742 1.318246 28 1 0 -5.974658 0.766569 2.236757 29 1 0 -7.485668 0.791402 1.281352 30 1 0 -6.475590 -0.685295 1.305663 31 1 0 -4.905901 -0.903436 -1.470590 32 1 0 -2.503555 -1.402236 -1.892412 33 1 0 -0.109687 -0.152361 -1.872671 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7441631 0.1279386 0.1178556 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1682.1734325337 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.13D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999637 -0.026904 0.001070 -0.000194 Ang= -3.09 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3339.97462400 A.U. after 15 cycles NFock= 15 Conv=0.10D-07 -V/T= 2.0069 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 -0.011747707 -0.000028389 -0.012344918 2 6 0.018095058 -0.013247936 0.011371663 3 35 -0.001015625 0.004996534 0.008108953 4 6 -0.015836181 -0.001842021 -0.012355981 5 6 0.007289886 0.004398616 0.007491628 6 6 -0.006575659 0.001505066 -0.004617494 7 6 -0.001744850 0.005473533 0.000789443 8 6 0.003611376 0.004245555 0.005953818 9 6 0.004921706 -0.002821521 0.003535028 10 6 0.002883138 -0.006161609 -0.001441748 11 1 -0.002106475 0.003523970 0.002742383 12 1 -0.000739141 -0.000067660 -0.001079316 13 1 -0.000644704 -0.000753832 -0.000805721 14 1 -0.000401249 -0.001120841 -0.000705340 15 1 -0.000029368 -0.001939516 -0.000850426 16 8 0.009441853 0.001439523 0.005947455 17 1 -0.002653840 0.006590115 0.003932543 18 6 0.001264472 0.015869875 0.003715077 19 6 0.003003677 -0.003628384 -0.010754407 20 6 0.006977295 -0.002022563 -0.009766334 21 6 -0.006058966 -0.004452331 -0.004260819 22 6 -0.003907773 -0.002929008 0.010874773 23 6 -0.003573668 -0.002433802 0.001634967 24 1 -0.001288273 -0.000879736 -0.001120856 25 1 0.000974554 0.000635799 -0.001114663 26 8 0.005429193 0.004207605 0.000031336 27 6 -0.001135578 -0.004260461 0.002538020 28 1 0.000453006 0.000028195 -0.001244305 29 1 0.000402546 0.001306886 0.000268508 30 1 -0.001262588 0.000670628 0.000254777 31 1 -0.001577079 0.000595376 0.001108801 32 1 -0.002801090 -0.000396456 -0.000819644 33 1 0.000352056 -0.006501213 -0.007017200 ------------------------------------------------------------------- Cartesian Forces: Max 0.018095058 RMS 0.005520840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021915806 RMS 0.004223526 Search for a local minimum. Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.94D-03 DEPred=-2.46D-03 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 4.47D-01 DXNew= 5.0454D+00 1.3402D+00 Trust test= 1.60D+00 RLast= 4.47D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00880 0.01466 0.01500 0.01770 Eigenvalues --- 0.02109 0.02394 0.02638 0.02698 0.02733 Eigenvalues --- 0.02776 0.02797 0.02819 0.02824 0.02827 Eigenvalues --- 0.02831 0.02841 0.02850 0.02853 0.02853 Eigenvalues --- 0.02856 0.02858 0.02861 0.02865 0.02889 Eigenvalues --- 0.03095 0.04452 0.07474 0.10170 0.10685 Eigenvalues --- 0.11940 0.13347 0.15463 0.15676 0.15935 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16001 Eigenvalues --- 0.16004 0.16023 0.16043 0.16073 0.16162 Eigenvalues --- 0.17010 0.19235 0.21050 0.21754 0.22008 Eigenvalues --- 0.22056 0.22394 0.23046 0.23787 0.23962 Eigenvalues --- 0.24899 0.24966 0.25098 0.26658 0.31294 Eigenvalues --- 0.31394 0.31931 0.31964 0.32008 0.32186 Eigenvalues --- 0.32361 0.32661 0.33236 0.33244 0.33264 Eigenvalues --- 0.33286 0.33307 0.33315 0.33334 0.33448 Eigenvalues --- 0.35679 0.43115 0.48492 0.49592 0.50337 Eigenvalues --- 0.50463 0.50501 0.51093 0.54250 0.55420 Eigenvalues --- 0.56147 0.56291 0.56595 0.56783 0.56816 Eigenvalues --- 0.62386 0.64954 1.07365 RFO step: Lambda=-1.53482400D-02 EMin= 4.17770235D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.26834861 RMS(Int)= 0.03038940 Iteration 2 RMS(Cart)= 0.08136438 RMS(Int)= 0.00244783 Iteration 3 RMS(Cart)= 0.00358360 RMS(Int)= 0.00176192 Iteration 4 RMS(Cart)= 0.00000738 RMS(Int)= 0.00176192 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00176192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71567 0.02192 0.00128 0.05258 0.05381 2.76948 R2 4.18253 0.01072 0.18378 0.17865 0.36087 4.54340 R3 2.72250 0.00161 -0.06215 -0.04322 -0.10537 2.61713 R4 2.05580 -0.00036 -0.00822 -0.00749 -0.01571 2.04010 R5 4.12622 -0.01105 0.00137 -0.10545 -0.10228 4.02394 R6 2.85804 0.00652 -0.00125 0.02472 0.02346 2.88151 R7 2.06348 -0.00170 -0.00465 -0.01058 -0.01522 2.04826 R8 2.71241 0.01415 0.00935 0.05091 0.06026 2.77268 R9 2.33488 -0.01048 0.00921 -0.00460 0.00461 2.33950 R10 2.66136 0.00221 0.00574 0.01217 0.01793 2.67929 R11 2.65954 0.00502 0.01104 0.01891 0.02996 2.68950 R12 2.61320 0.00490 0.00108 0.01111 0.01219 2.62540 R13 2.05234 -0.00032 0.00090 -0.00034 0.00057 2.05291 R14 2.63271 0.00651 0.00209 0.01610 0.01817 2.65088 R15 2.05395 -0.00107 -0.00255 -0.00669 -0.00924 2.04471 R16 2.63001 0.00638 0.00172 0.01624 0.01794 2.64795 R17 2.05631 -0.00126 -0.00204 -0.00711 -0.00915 2.04716 R18 2.61565 0.00550 0.00028 0.01160 0.01187 2.62752 R19 2.05423 -0.00111 -0.00221 -0.00659 -0.00880 2.04543 R20 2.05898 -0.00448 -0.00052 -0.01189 -0.01241 2.04657 R21 2.63948 0.01616 0.02446 0.05654 0.08111 2.72059 R22 2.66016 0.00828 0.01465 0.02739 0.04215 2.70231 R23 2.60795 0.00297 -0.01011 -0.00001 -0.01013 2.59781 R24 2.05803 -0.00186 -0.00106 -0.00781 -0.00887 2.04915 R25 2.64499 0.00663 0.01012 0.02062 0.03062 2.67561 R26 2.05515 -0.00163 -0.00184 -0.00821 -0.01005 2.04510 R27 2.64052 0.00785 0.00576 0.02433 0.02998 2.67050 R28 2.56810 -0.00422 -0.00971 -0.01809 -0.02780 2.54030 R29 2.61431 0.00228 -0.00486 -0.00054 -0.00539 2.60892 R30 2.05525 -0.00156 -0.00185 -0.00807 -0.00992 2.04533 R31 2.05287 -0.00096 -0.00692 -0.00780 -0.01472 2.03815 R32 2.71392 0.00242 0.00366 0.00926 0.01293 2.72684 R33 2.07585 -0.00131 -0.00253 -0.00728 -0.00982 2.06603 R34 2.06314 -0.00120 -0.00290 -0.00714 -0.01004 2.05310 R35 2.07528 -0.00142 -0.00308 -0.00826 -0.01134 2.06394 A1 2.14090 0.01005 0.03038 0.05839 0.07660 2.21749 A2 1.96067 0.00404 -0.00649 0.02682 0.01068 1.97136 A3 2.00367 0.00757 -0.02703 0.00970 -0.01013 1.99354 A4 1.71529 0.00231 -0.04466 0.01678 -0.02903 1.68625 A5 2.13578 -0.01291 0.02165 -0.05551 -0.04432 2.09146 A6 2.09030 -0.00495 -0.01505 -0.05375 -0.06913 2.02117 A7 1.98995 0.00802 -0.00992 0.03723 0.02726 2.01721 A8 2.11975 -0.00335 -0.03695 -0.05225 -0.08715 2.03260 A9 1.72975 0.00425 -0.04252 0.03041 -0.01672 1.71304 A10 2.08692 -0.00413 0.03140 -0.00987 0.02073 2.10765 A11 2.15199 0.01041 -0.01320 0.03217 0.01833 2.17033 A12 1.89037 -0.00080 0.03196 0.03120 0.06261 1.95298 A13 2.23395 -0.00945 -0.01575 -0.05921 -0.07574 2.15821 A14 2.10220 -0.01215 0.01251 -0.04295 -0.03047 2.07173 A15 2.09867 0.01127 -0.00018 0.04893 0.04872 2.14739 A16 2.08217 0.00088 -0.01225 -0.00615 -0.01836 2.06381 A17 2.09546 0.00050 0.00515 0.00412 0.00929 2.10475 A18 2.09320 -0.00239 0.00935 -0.00293 0.00641 2.09961 A19 2.09452 0.00190 -0.01451 -0.00119 -0.01571 2.07881 A20 2.09350 0.00000 0.00311 0.00374 0.00684 2.10034 A21 2.09880 -0.00088 -0.00637 -0.01447 -0.02083 2.07797 A22 2.09088 0.00088 0.00326 0.01073 0.01400 2.10488 A23 2.10613 -0.00101 -0.00367 -0.00765 -0.01136 2.09477 A24 2.08872 0.00054 0.00209 0.00456 0.00666 2.09538 A25 2.08830 0.00047 0.00155 0.00316 0.00473 2.09302 A26 2.09060 0.00005 0.00036 0.00410 0.00445 2.09505 A27 2.09243 0.00067 0.00363 0.00924 0.01288 2.10531 A28 2.10011 -0.00072 -0.00401 -0.01328 -0.01730 2.08281 A29 2.09818 -0.00040 0.00714 0.00213 0.00923 2.10741 A30 2.10270 0.00121 0.00357 0.01213 0.01563 2.11833 A31 2.08207 -0.00080 -0.01105 -0.01408 -0.02520 2.05687 A32 2.08947 -0.00027 -0.07956 -0.05684 -0.13658 1.95290 A33 2.08875 0.00462 0.09338 0.08978 0.18311 2.27186 A34 2.09575 -0.00425 -0.01646 -0.02799 -0.04428 2.05148 A35 2.09262 0.00213 0.01144 0.02264 0.03401 2.12663 A36 2.08494 0.00020 -0.01041 -0.00591 -0.01640 2.06854 A37 2.10463 -0.00232 -0.00190 -0.01626 -0.01820 2.08643 A38 2.09946 -0.00210 -0.00603 -0.01706 -0.02333 2.07612 A39 2.10665 0.00190 0.00581 0.01623 0.02216 2.12881 A40 2.07707 0.00020 0.00026 0.00081 0.00118 2.07825 A41 2.09156 0.00247 0.00499 0.01238 0.01690 2.10846 A42 2.08084 -0.00152 -0.01105 -0.01416 -0.02515 2.05569 A43 2.10857 -0.00093 0.00487 0.00157 0.00647 2.11505 A44 2.09830 -0.00046 -0.00218 -0.00226 -0.00468 2.09362 A45 2.08349 -0.00004 0.00184 0.00203 0.00390 2.08739 A46 2.10139 0.00050 0.00032 0.00018 0.00055 2.10193 A47 2.08684 0.00227 0.00805 0.01424 0.02230 2.10914 A48 2.10528 0.00031 0.00876 0.01006 0.01875 2.12403 A49 2.08754 -0.00251 -0.01884 -0.02200 -0.04092 2.04662 A50 2.02768 0.00319 0.00752 0.02106 0.02858 2.05626 A51 1.94134 0.00036 0.00543 0.00701 0.01245 1.95379 A52 1.85282 -0.00099 -0.00241 -0.00834 -0.01076 1.84207 A53 1.93169 -0.00033 -0.00155 -0.00458 -0.00617 1.92553 A54 1.90992 0.00038 -0.00276 0.00070 -0.00205 1.90788 A55 1.91452 0.00002 0.00238 0.00199 0.00436 1.91888 A56 1.91249 0.00055 -0.00136 0.00299 0.00158 1.91407 D1 -2.37911 0.00030 -0.07551 -0.06642 -0.14596 -2.52507 D2 0.26173 -0.00282 -0.05335 -0.12037 -0.17830 0.08343 D3 0.44822 0.00168 0.06312 0.02112 0.08588 0.53410 D4 3.08906 -0.00144 0.08528 -0.03283 0.05355 -3.14058 D5 -2.82732 0.00181 -0.25701 0.12663 -0.13153 -2.95885 D6 0.45951 0.00140 -0.23453 0.09019 -0.14495 0.31456 D7 -1.41266 -0.00276 -0.33003 0.02749 -0.30332 -1.71599 D8 1.87417 -0.00317 -0.30755 -0.00895 -0.31674 1.55743 D9 0.65962 -0.00326 -0.40361 0.01312 -0.38938 0.27024 D10 -2.33673 -0.00367 -0.38114 -0.02333 -0.40280 -2.73953 D11 -2.49269 -0.00126 -0.05876 -0.04127 -0.09883 -2.59153 D12 0.76565 -0.00174 -0.08210 -0.07196 -0.15533 0.61032 D13 -0.98833 0.00009 0.00497 0.02297 0.02905 -0.95928 D14 2.27002 -0.00039 -0.01838 -0.00772 -0.02744 2.24257 D15 1.17736 -0.00139 -0.06935 0.00333 -0.06464 1.11272 D16 -1.84748 -0.00187 -0.09269 -0.02736 -0.12113 -1.96861 D17 -3.14127 -0.00091 0.03179 -0.00733 0.02612 -3.11515 D18 -0.01795 -0.00152 0.03638 -0.01842 0.01958 0.00163 D19 -0.14047 0.00068 0.06358 0.03778 0.09974 -0.04073 D20 2.98285 0.00006 0.06817 0.02669 0.09320 3.07605 D21 3.11391 -0.00002 -0.00499 -0.00193 -0.00670 3.10721 D22 -0.02520 -0.00009 -0.00177 -0.00214 -0.00370 -0.02890 D23 -0.00958 0.00048 -0.00967 0.00848 -0.00119 -0.01077 D24 3.13450 0.00041 -0.00645 0.00827 0.00181 3.13631 D25 -3.09731 0.00012 0.00492 -0.00183 0.00320 -3.09411 D26 0.06805 -0.00046 0.02670 -0.01027 0.01670 0.08475 D27 0.02622 -0.00063 0.00974 -0.01319 -0.00344 0.02278 D28 -3.09161 -0.00120 0.03153 -0.02163 0.01006 -3.08155 D29 -0.01017 -0.00006 0.00249 0.00061 0.00313 -0.00704 D30 3.13225 0.00001 0.00021 0.00157 0.00178 3.13403 D31 3.12893 0.00001 -0.00072 0.00082 0.00020 3.12914 D32 -0.01184 0.00007 -0.00301 0.00177 -0.00114 -0.01298 D33 0.01373 -0.00026 0.00487 -0.00523 -0.00036 0.01337 D34 -3.13843 0.00010 0.00196 0.00250 0.00449 -3.13394 D35 -3.12868 -0.00032 0.00714 -0.00619 0.00098 -3.12769 D36 0.00235 0.00004 0.00423 0.00154 0.00583 0.00818 D37 0.00291 0.00011 -0.00486 0.00055 -0.00428 -0.00138 D38 3.13464 0.00040 -0.00708 0.00681 -0.00016 3.13447 D39 -3.12812 -0.00025 -0.00196 -0.00718 -0.00914 -3.13726 D40 0.00361 0.00004 -0.00417 -0.00093 -0.00502 -0.00141 D41 -0.02290 0.00034 -0.00262 0.00865 0.00603 -0.01687 D42 3.09521 0.00094 -0.02404 0.01734 -0.00647 3.08874 D43 3.12860 0.00004 -0.00044 0.00224 0.00179 3.13039 D44 -0.03647 0.00064 -0.02186 0.01093 -0.01071 -0.04719 D45 -2.98579 -0.00190 0.00555 -0.06390 -0.05809 -3.04388 D46 0.20346 -0.00222 0.02949 -0.07472 -0.04493 0.15853 D47 0.00997 -0.00074 -0.00878 -0.01741 -0.02578 -0.01580 D48 -3.08396 -0.00105 0.01517 -0.02823 -0.01262 -3.09658 D49 2.93993 0.00201 -0.02612 0.07075 0.04537 2.98530 D50 -0.11127 0.00124 0.00286 0.04239 0.04579 -0.06549 D51 -0.05590 0.00126 0.00152 0.03655 0.03759 -0.01831 D52 -3.10710 0.00049 0.03051 0.00820 0.03800 -3.06909 D53 0.02997 -0.00011 0.00185 -0.01009 -0.00767 0.02230 D54 -3.11521 -0.00040 0.01100 -0.01423 -0.00291 -3.11812 D55 3.12336 0.00028 -0.02254 0.00116 -0.02089 3.10247 D56 -0.02182 -0.00002 -0.01340 -0.00298 -0.01613 -0.03796 D57 -0.02423 0.00020 0.01150 0.01722 0.02873 0.00450 D58 3.04652 0.00035 -0.00901 0.01390 0.00484 3.05135 D59 3.12089 0.00049 0.00248 0.02125 0.02407 -3.13822 D60 -0.09154 0.00064 -0.01802 0.01794 0.00017 -0.09137 D61 -0.02222 0.00042 -0.01843 0.00299 -0.01588 -0.03810 D62 3.11541 -0.00018 -0.02256 -0.01229 -0.03537 3.08004 D63 -3.09182 0.00029 0.00297 0.00699 0.01011 -3.08171 D64 0.04581 -0.00032 -0.00116 -0.00829 -0.00938 0.03643 D65 1.83515 0.00205 0.14085 0.11537 0.25619 2.09134 D66 -1.37800 0.00235 0.12013 0.11247 0.23263 -1.14537 D67 0.06172 -0.00106 0.01225 -0.02891 -0.01708 0.04464 D68 3.11385 -0.00016 -0.01523 0.00081 -0.01452 3.09933 D69 -3.07586 -0.00044 0.01642 -0.01347 0.00256 -3.07330 D70 -0.02373 0.00046 -0.01106 0.01625 0.00512 -0.01862 D71 1.03858 -0.00008 -0.01199 -0.00162 -0.01359 1.02500 D72 3.11475 -0.00003 -0.01379 -0.00200 -0.01584 3.09890 D73 -1.09442 -0.00013 -0.01768 -0.00581 -0.02346 -1.11789 Item Value Threshold Converged? Maximum Force 0.021916 0.000450 NO RMS Force 0.004224 0.000300 NO Maximum Displacement 1.157432 0.001800 NO RMS Displacement 0.324320 0.001200 NO Predicted change in Energy=-1.593031D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132641 -0.393693 0.159595 2 6 0 0.234326 0.122138 1.527586 3 35 0 2.234851 -0.574806 1.312152 4 6 0 0.052648 1.627963 1.684383 5 6 0 0.715989 2.439422 2.711173 6 6 0 0.435028 3.827948 2.768333 7 6 0 1.009558 4.625784 3.749927 8 6 0 1.870670 4.064874 4.704744 9 6 0 2.168261 2.696260 4.662355 10 6 0 1.609117 1.892670 3.674996 11 1 0 1.902103 0.850492 3.644818 12 1 0 2.836581 2.254499 5.390209 13 1 0 2.310534 4.689990 5.472410 14 1 0 0.783471 5.683792 3.766137 15 1 0 -0.238071 4.281124 2.046024 16 8 0 -0.776753 2.078835 0.883462 17 1 0 -0.082274 -0.558789 2.309207 18 6 0 -0.404318 -1.607142 -0.236934 19 6 0 -0.124003 -1.891882 -1.620047 20 6 0 -0.655723 -2.987828 -2.257216 21 6 0 -1.524252 -3.844208 -1.538219 22 6 0 -1.847864 -3.579243 -0.188362 23 6 0 -1.279571 -2.499555 0.457644 24 1 0 -1.587438 -2.314226 1.474564 25 1 0 -2.558240 -4.213839 0.325565 26 8 0 -2.114142 -4.847125 -2.211455 27 6 0 -1.849724 -6.197271 -1.776265 28 1 0 -2.142509 -6.355596 -0.734868 29 1 0 -2.451360 -6.833530 -2.419379 30 1 0 -0.792324 -6.437652 -1.906637 31 1 0 -0.429388 -3.215575 -3.290705 32 1 0 0.570825 -1.250052 -2.150252 33 1 0 0.459313 0.317636 -0.583891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465545 0.000000 3 Br 2.404262 2.129377 0.000000 4 C 2.533470 1.524829 3.122941 0.000000 5 C 3.857122 2.646258 3.653734 1.467237 0.000000 6 C 4.971841 3.913152 4.974341 2.482155 1.417819 7 C 6.233347 5.081595 5.872838 3.764184 2.438313 8 C 6.599845 5.321384 5.759248 4.285595 2.819523 9 C 5.828071 4.493661 4.682752 3.805969 2.445848 10 C 4.445838 3.104223 3.473184 2.540710 1.423225 11 H 4.101922 2.791890 2.753819 2.805040 2.191634 12 H 6.456279 5.122358 4.999759 4.677177 3.421745 13 H 7.668968 6.382598 6.710555 5.368726 3.902828 14 H 7.096939 6.020354 6.877397 4.617093 3.412248 15 H 5.054696 4.217713 5.498542 2.693429 2.178192 16 O 2.732101 2.294742 4.036749 1.238008 2.387222 17 H 2.166628 1.083894 2.522587 2.278265 3.128589 18 C 1.384925 2.551824 3.229644 3.790274 5.130409 19 C 2.340419 3.753968 3.987064 4.831125 6.182657 20 C 3.632083 4.978836 5.188303 6.110935 7.484753 21 C 4.187352 5.312594 5.739727 6.543427 7.909489 22 C 3.767122 4.580417 5.286469 5.850993 7.155766 23 C 2.553004 3.210909 4.097073 4.507339 5.783956 24 H 2.894178 3.042615 4.202601 4.274899 5.425140 25 H 4.675671 5.295657 6.098331 6.541390 7.789582 26 O 5.522949 6.647504 7.041467 7.861253 9.237731 27 C 6.431084 7.429241 7.604879 8.765238 10.065409 28 H 6.443653 7.261479 7.534528 8.626048 9.869071 29 H 7.402679 8.436395 8.663517 9.731792 11.060845 30 H 6.454015 7.475209 7.341482 8.869247 10.119369 31 H 4.492601 5.898879 5.937855 6.960152 8.325468 32 H 2.502149 3.939877 3.900408 4.822437 6.104650 33 H 1.079572 2.132411 2.746629 2.650925 3.927507 6 7 8 9 10 6 C 0.000000 7 C 1.389299 0.000000 8 C 2.422166 1.402786 0.000000 9 C 2.805732 2.428617 1.401236 0.000000 10 C 2.438405 2.799106 2.418112 1.390424 0.000000 11 H 3.433042 3.880788 3.384773 2.124402 1.082999 12 H 3.888114 3.413434 2.163402 1.082394 2.139987 13 H 3.401863 2.159539 1.083311 2.156708 3.398189 14 H 2.135692 1.082016 2.164227 3.412652 3.881057 15 H 1.086353 2.139779 3.400345 3.891968 3.430796 16 O 2.842630 4.230186 5.055234 4.830564 3.676913 17 H 4.440929 5.490679 5.561551 4.604081 3.276558 18 C 6.267083 7.532826 7.859231 7.010026 5.621903 19 C 7.230965 8.520654 8.914295 8.110123 6.735281 20 C 8.538190 9.840021 10.227031 9.389580 8.008739 21 C 9.013720 10.301720 10.632670 9.739584 8.361063 22 C 8.295790 9.539258 9.808288 8.890482 7.537777 23 C 6.951002 8.176166 8.429331 7.520880 6.163401 24 H 6.594733 7.751477 7.942638 7.026540 5.723446 25 H 8.921721 10.128888 10.359998 9.428522 8.116342 26 O 10.322473 11.620309 11.963957 11.067561 9.692151 27 C 11.241818 12.484102 12.694741 11.691661 10.350216 28 H 11.073423 12.273533 12.420998 11.386345 10.077474 29 H 12.202897 13.466780 13.718903 12.740045 11.391902 30 H 11.346554 12.555600 12.692713 11.633790 10.310955 31 H 9.331151 10.636163 11.055425 10.244449 8.875283 32 H 7.070856 8.338468 8.770919 8.033480 6.699870 33 H 4.853894 6.135543 6.633505 6.008449 4.684111 11 12 13 14 15 11 H 0.000000 12 H 2.427113 0.000000 13 H 4.271845 2.493011 0.000000 14 H 4.962544 4.314270 2.496184 0.000000 15 H 4.348071 4.974361 4.289835 2.443320 0.000000 16 O 4.038586 5.779083 6.116201 4.872353 2.547902 17 H 2.776271 5.091844 6.578835 6.468537 4.849566 18 C 5.140771 7.555159 8.923055 8.401972 6.317531 19 C 6.272521 8.666096 9.977523 9.339450 7.180465 20 C 7.490606 9.907638 11.291355 10.655940 8.457539 21 C 7.787424 10.208536 11.691324 11.146504 8.973409 22 C 6.955435 9.332579 10.849739 10.409890 8.328823 23 C 5.612837 7.992117 9.472397 9.064736 7.041682 24 H 5.186746 7.468431 8.957456 8.651058 6.756182 25 H 7.520608 9.828230 11.378627 10.998530 8.972600 26 O 9.104339 11.520764 13.022139 12.451023 10.245520 27 C 9.650663 12.031301 13.725287 13.372045 11.269608 28 H 9.352445 11.680824 13.429999 13.182081 11.157959 29 H 10.713137 13.097490 14.756269 14.332064 12.180886 30 H 9.549640 11.914965 13.707753 13.475641 11.437783 31 H 8.370796 10.767847 12.115995 11.422293 9.204226 32 H 6.306141 8.618241 9.819148 9.117405 6.989774 33 H 4.499728 6.715111 7.695667 6.915450 4.807497 16 17 18 19 20 16 O 0.000000 17 H 3.077679 0.000000 18 C 3.870455 2.772289 0.000000 19 C 4.739223 4.149448 1.439673 0.000000 20 C 5.962347 5.203969 2.459886 1.374703 0.000000 21 C 6.442494 5.260795 2.819940 2.403949 1.415869 22 C 5.857469 4.298640 2.444457 2.805105 2.459905 23 C 4.625560 2.937410 1.430003 2.453856 2.828085 24 H 4.506173 2.458395 2.197491 3.449151 3.904871 25 H 6.563741 4.839901 3.427923 3.886182 3.434157 26 O 7.702989 6.553983 4.161697 3.611631 2.363486 27 C 8.758958 7.183832 5.052527 4.641001 3.457958 28 H 8.696201 6.863959 5.081050 4.978218 3.983709 29 H 9.651078 8.206367 6.022340 5.520453 4.247356 30 H 8.961889 7.269013 5.125650 4.603565 3.470281 31 H 6.750934 6.207899 3.451551 2.153258 1.082218 32 H 4.701157 4.559732 2.176971 1.084365 2.129725 33 H 2.604382 3.071067 2.137991 2.509152 3.869033 21 22 23 24 25 21 C 0.000000 22 C 1.413169 0.000000 23 C 2.418973 1.380582 0.000000 24 H 3.379601 2.105567 1.078544 0.000000 25 H 2.163204 1.082343 2.142711 2.423053 0.000000 26 O 1.344269 2.402360 3.651258 4.503302 2.652310 27 C 2.387363 3.061945 4.357583 5.070969 2.975515 28 H 2.708263 2.844929 4.127445 4.639221 2.425793 29 H 3.251464 3.991494 5.332325 6.027708 3.795909 30 H 2.719816 3.498162 4.619073 5.391417 3.611998 31 H 2.159887 3.430578 3.909682 4.986111 4.313462 32 H 3.390218 3.888985 3.433125 4.350846 4.970388 33 H 4.708101 4.545897 3.470602 3.918307 5.519693 26 27 28 29 30 26 O 0.000000 27 C 1.442984 0.000000 28 H 2.111067 1.093297 0.000000 29 H 2.025525 1.086456 1.778029 0.000000 30 H 2.090429 1.092188 1.789630 1.781017 0.000000 31 H 2.581691 3.633372 4.396228 4.235230 3.525499 32 H 4.489067 5.520317 5.952485 6.354625 5.369238 33 H 5.995531 7.014087 7.164098 7.936007 6.996439 31 32 33 31 H 0.000000 32 H 2.482809 0.000000 33 H 4.538745 2.218911 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.503370 0.353591 -0.601494 2 6 0 0.668881 0.247711 0.271684 3 35 0 0.611955 -1.767926 -0.412574 4 6 0 1.882521 1.072158 -0.143608 5 6 0 3.274279 0.680177 0.105684 6 6 0 4.311942 1.555086 -0.304193 7 6 0 5.641727 1.242240 -0.051305 8 6 0 5.975318 0.057692 0.622024 9 6 0 4.966307 -0.825189 1.029309 10 6 0 3.633565 -0.527256 0.767942 11 1 0 2.886493 -1.257472 1.053521 12 1 0 5.213058 -1.745035 1.543676 13 1 0 7.013334 -0.178245 0.823067 14 1 0 6.414042 1.924417 -0.381340 15 1 0 4.075701 2.483314 -0.816781 16 8 0 1.554759 2.149502 -0.657967 17 1 0 0.457512 0.060740 1.318198 18 6 0 -1.834044 0.332058 -0.218272 19 6 0 -2.716723 0.216592 -1.349733 20 6 0 -4.082788 0.289944 -1.214475 21 6 0 -4.633343 0.511879 0.070951 22 6 0 -3.797244 0.661953 1.200314 23 6 0 -2.428116 0.547731 1.064487 24 1 0 -1.828917 0.709711 1.946518 25 1 0 -4.235628 0.887817 2.163782 26 8 0 -5.963282 0.685423 0.161535 27 6 0 -6.711012 -0.249648 0.966981 28 1 0 -6.364387 -0.264250 2.003772 29 1 0 -7.739910 0.097994 0.936953 30 1 0 -6.649295 -1.252751 0.539371 31 1 0 -4.749006 0.182110 -2.060478 32 1 0 -2.286120 0.010598 -2.323384 33 1 0 -0.244524 0.538750 -1.633091 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8310233 0.1208941 0.1134248 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1666.0237388114 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.58D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.988734 -0.149623 0.002987 -0.002884 Ang= -17.22 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3339.98773050 A.U. after 17 cycles NFock= 17 Conv=0.51D-08 -V/T= 2.0070 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 -0.009403142 0.011615718 0.020349787 2 6 0.024819268 -0.012551545 -0.003264804 3 35 -0.002672808 0.007791976 0.006579338 4 6 -0.011732784 0.013466791 -0.006672194 5 6 0.007428038 -0.000667997 0.010162188 6 6 -0.001305603 -0.003666101 -0.001607443 7 6 0.002565129 -0.004588832 0.001387674 8 6 -0.002293462 -0.002666295 -0.003615657 9 6 -0.003166450 0.004056580 -0.002775149 10 6 -0.004754452 0.002791829 -0.006111786 11 1 -0.002689843 -0.001467908 -0.000382496 12 1 0.001613502 0.000030274 0.001612603 13 1 0.000746626 0.001207778 0.001224937 14 1 -0.000004502 0.002399636 0.001195680 15 1 0.000018936 -0.003513177 -0.000745164 16 8 0.011869671 -0.008622795 0.008288472 17 1 -0.007956655 0.004774169 0.005443373 18 6 -0.005654117 -0.010833723 -0.031367324 19 6 -0.003661437 -0.007471131 0.000920269 20 6 -0.002874535 -0.000786202 0.004711258 21 6 -0.005044996 0.000373534 -0.007226141 22 6 0.008541106 0.003311161 0.002659842 23 6 0.000169699 0.001277790 -0.000107828 24 1 0.001149056 0.003899775 0.005679424 25 1 -0.000797843 -0.000784029 0.000775040 26 8 0.010167295 0.002289892 -0.000848615 27 6 -0.005058822 -0.003134629 0.002505986 28 1 -0.000307051 0.000788806 0.001308008 29 1 -0.001432127 -0.000817046 -0.001356900 30 1 0.001609354 0.001214864 -0.000471050 31 1 -0.000474783 -0.000472904 -0.001516970 32 1 -0.001016754 0.001566748 -0.001389706 33 1 0.001604488 -0.000813007 -0.005344653 ------------------------------------------------------------------- Cartesian Forces: Max 0.031367324 RMS 0.006610134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026236264 RMS 0.004469246 Search for a local minimum. Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.31D-02 DEPred=-1.59D-02 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 5.0454D+00 3.1404D+00 Trust test= 8.23D-01 RLast= 1.05D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00877 0.01463 0.01493 0.01691 Eigenvalues --- 0.02078 0.02381 0.02556 0.02700 0.02726 Eigenvalues --- 0.02767 0.02801 0.02819 0.02825 0.02827 Eigenvalues --- 0.02833 0.02841 0.02851 0.02853 0.02854 Eigenvalues --- 0.02855 0.02859 0.02861 0.02873 0.02891 Eigenvalues --- 0.03088 0.04679 0.07219 0.10122 0.10746 Eigenvalues --- 0.11795 0.14128 0.15552 0.15873 0.15933 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16036 0.16040 0.16077 0.16171 Eigenvalues --- 0.16644 0.19611 0.21659 0.21999 0.22010 Eigenvalues --- 0.22114 0.22992 0.23290 0.23916 0.24089 Eigenvalues --- 0.24866 0.24950 0.25288 0.27242 0.31301 Eigenvalues --- 0.31384 0.31963 0.31985 0.32064 0.32219 Eigenvalues --- 0.32389 0.32958 0.33236 0.33244 0.33265 Eigenvalues --- 0.33286 0.33307 0.33315 0.33336 0.33500 Eigenvalues --- 0.39246 0.43116 0.46416 0.49432 0.50386 Eigenvalues --- 0.50497 0.50546 0.51254 0.52652 0.55056 Eigenvalues --- 0.56154 0.56290 0.56597 0.56782 0.56818 Eigenvalues --- 0.58883 0.71119 1.06774 RFO step: Lambda=-8.56913828D-03 EMin= 5.88822419D-04 Quartic linear search produced a step of 0.07683. Iteration 1 RMS(Cart)= 0.11715392 RMS(Int)= 0.00349356 Iteration 2 RMS(Cart)= 0.00620884 RMS(Int)= 0.00033245 Iteration 3 RMS(Cart)= 0.00001997 RMS(Int)= 0.00033237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76948 0.00312 0.00413 0.00584 0.01013 2.77961 R2 4.54340 0.00995 0.02773 0.11686 0.14423 4.68763 R3 2.61713 0.01757 -0.00810 0.00736 -0.00073 2.61639 R4 2.04010 0.00363 -0.00121 0.00117 -0.00004 2.04006 R5 4.02394 -0.01192 -0.00786 -0.05162 -0.05917 3.96477 R6 2.88151 -0.00082 0.00180 -0.00624 -0.00443 2.87707 R7 2.04826 0.00325 -0.00117 0.00438 0.00321 2.05148 R8 2.77268 -0.00396 0.00463 -0.00399 0.00064 2.77332 R9 2.33950 -0.01645 0.00035 -0.00389 -0.00353 2.33596 R10 2.67929 -0.00778 0.00138 -0.00528 -0.00390 2.67539 R11 2.68950 -0.01108 0.00230 -0.00634 -0.00403 2.68547 R12 2.62540 -0.00056 0.00094 0.00065 0.00158 2.62698 R13 2.05291 -0.00098 0.00004 -0.00092 -0.00087 2.05203 R14 2.65088 -0.00386 0.00140 -0.00078 0.00061 2.65149 R15 2.04471 0.00237 -0.00071 0.00214 0.00143 2.04615 R16 2.64795 -0.00287 0.00138 -0.00052 0.00085 2.64880 R17 2.04716 0.00187 -0.00070 0.00161 0.00091 2.04807 R18 2.62752 -0.00009 0.00091 0.00020 0.00111 2.62863 R19 2.04543 0.00207 -0.00068 0.00190 0.00122 2.04665 R20 2.04657 0.00070 -0.00095 0.00391 0.00296 2.04953 R21 2.72059 0.00040 0.00623 0.01381 0.02005 2.74064 R22 2.70231 -0.00568 0.00324 0.00416 0.00741 2.70972 R23 2.59781 0.00039 -0.00078 -0.00398 -0.00476 2.59306 R24 2.04915 0.00096 -0.00068 0.00071 0.00003 2.04918 R25 2.67561 -0.00371 0.00235 0.00283 0.00517 2.68078 R26 2.04510 0.00145 -0.00077 0.00152 0.00075 2.04584 R27 2.67050 0.00242 0.00230 0.00428 0.00658 2.67708 R28 2.54030 -0.00301 -0.00214 -0.00761 -0.00974 2.53056 R29 2.60892 -0.00399 -0.00041 -0.00458 -0.00499 2.60393 R30 2.04533 0.00135 -0.00076 0.00129 0.00053 2.04586 R31 2.03815 0.00570 -0.00113 0.00478 0.00365 2.04180 R32 2.72684 0.00147 0.00099 0.00329 0.00428 2.73112 R33 2.06603 0.00121 -0.00075 0.00036 -0.00040 2.06564 R34 2.05310 0.00207 -0.00077 0.00128 0.00051 2.05361 R35 2.06394 0.00135 -0.00087 0.00062 -0.00026 2.06368 A1 2.21749 -0.00033 0.00589 0.00098 0.00455 2.22204 A2 1.97136 0.00439 0.00082 0.00375 0.00233 1.97368 A3 1.99354 0.00890 -0.00078 -0.00197 -0.00225 1.99129 A4 1.68625 -0.00078 -0.00223 -0.01572 -0.01757 1.66868 A5 2.09146 -0.00404 -0.00341 0.00125 -0.00419 2.08727 A6 2.02117 -0.00273 -0.00531 -0.00904 -0.01516 2.00601 A7 2.01721 0.00494 0.00209 -0.00510 -0.00370 2.01351 A8 2.03260 -0.00633 -0.00670 -0.02314 -0.03024 2.00236 A9 1.71304 0.00730 -0.00128 0.02014 0.01844 1.73148 A10 2.10765 -0.00537 0.00159 -0.01507 -0.01409 2.09356 A11 2.17033 -0.00012 0.00141 -0.03014 -0.02885 2.14148 A12 1.95298 -0.00358 0.00481 0.01868 0.02338 1.97636 A13 2.15821 0.00369 -0.00582 0.01242 0.00648 2.16468 A14 2.07173 -0.00630 -0.00234 0.00380 0.00146 2.07319 A15 2.14739 0.00161 0.00374 -0.01105 -0.00731 2.14008 A16 2.06381 0.00467 -0.00141 0.00727 0.00586 2.06967 A17 2.10475 -0.00109 0.00071 -0.00364 -0.00292 2.10183 A18 2.09961 -0.00300 0.00049 -0.00478 -0.00429 2.09533 A19 2.07881 0.00409 -0.00121 0.00840 0.00719 2.08600 A20 2.10034 -0.00135 0.00053 -0.00096 -0.00043 2.09991 A21 2.07797 0.00193 -0.00160 0.00241 0.00081 2.07878 A22 2.10488 -0.00058 0.00108 -0.00145 -0.00038 2.10450 A23 2.09477 -0.00012 -0.00087 0.00153 0.00065 2.09542 A24 2.09538 -0.00009 0.00051 -0.00086 -0.00035 2.09503 A25 2.09302 0.00021 0.00036 -0.00067 -0.00030 2.09272 A26 2.09505 0.00004 0.00034 -0.00090 -0.00056 2.09449 A27 2.10531 -0.00096 0.00099 -0.00101 -0.00002 2.10529 A28 2.08281 0.00091 -0.00133 0.00191 0.00058 2.08339 A29 2.10741 -0.00215 0.00071 -0.00330 -0.00259 2.10481 A30 2.11833 -0.00104 0.00120 -0.00534 -0.00414 2.11419 A31 2.05687 0.00321 -0.00194 0.00858 0.00664 2.06351 A32 1.95290 0.02506 -0.01049 0.02000 0.00949 1.96239 A33 2.27186 -0.02624 0.01407 -0.01359 0.00049 2.27235 A34 2.05148 0.00123 -0.00340 -0.00683 -0.01023 2.04124 A35 2.12663 -0.00120 0.00261 0.00224 0.00484 2.13147 A36 2.06854 0.00099 -0.00126 -0.00049 -0.00175 2.06679 A37 2.08643 0.00026 -0.00140 -0.00191 -0.00330 2.08313 A38 2.07612 0.00051 -0.00179 0.00035 -0.00148 2.07464 A39 2.12881 0.00034 0.00170 0.00216 0.00388 2.13269 A40 2.07825 -0.00085 0.00009 -0.00251 -0.00240 2.07585 A41 2.10846 -0.00178 0.00130 -0.00060 0.00065 2.10911 A42 2.05569 0.00055 -0.00193 -0.00350 -0.00542 2.05027 A43 2.11505 0.00128 0.00050 0.00413 0.00464 2.11969 A44 2.09362 0.00156 -0.00036 0.00039 -0.00001 2.09361 A45 2.08739 -0.00065 0.00030 -0.00012 0.00018 2.08757 A46 2.10193 -0.00091 0.00004 -0.00037 -0.00033 2.10161 A47 2.10914 -0.00030 0.00171 0.00449 0.00620 2.11534 A48 2.12403 -0.00391 0.00144 -0.00849 -0.00705 2.11699 A49 2.04662 0.00433 -0.00314 0.00381 0.00067 2.04729 A50 2.05626 0.00452 0.00220 0.01285 0.01505 2.07130 A51 1.95379 -0.00096 0.00096 0.00016 0.00112 1.95491 A52 1.84207 0.00005 -0.00083 -0.00133 -0.00216 1.83990 A53 1.92553 -0.00213 -0.00047 -0.00600 -0.00648 1.91904 A54 1.90788 0.00090 -0.00016 0.00167 0.00152 1.90939 A55 1.91888 0.00098 0.00034 0.00280 0.00313 1.92202 A56 1.91407 0.00119 0.00012 0.00267 0.00278 1.91685 D1 -2.52507 0.00316 -0.01121 -0.03524 -0.04671 -2.57178 D2 0.08343 -0.00413 -0.01370 -0.09153 -0.10570 -0.02226 D3 0.53410 0.00328 0.00660 0.05032 0.05730 0.59141 D4 -3.14058 -0.00400 0.00411 -0.00598 -0.00169 3.14092 D5 -2.95885 -0.00028 -0.01011 -0.07991 -0.09027 -3.04912 D6 0.31456 -0.00161 -0.01114 -0.07588 -0.08726 0.22730 D7 -1.71599 -0.00405 -0.02331 -0.14857 -0.17179 -1.88777 D8 1.55743 -0.00538 -0.02434 -0.14455 -0.16878 1.38865 D9 0.27024 -0.00078 -0.02992 -0.17084 -0.20061 0.06963 D10 -2.73953 -0.00211 -0.03095 -0.16681 -0.19761 -2.93714 D11 -2.59153 -0.00488 -0.00759 -0.07034 -0.07784 -2.66937 D12 0.61032 -0.00489 -0.01193 -0.08826 -0.10032 0.51000 D13 -0.95928 -0.00048 0.00223 -0.00837 -0.00586 -0.96513 D14 2.24257 -0.00050 -0.00211 -0.02629 -0.02834 2.21423 D15 1.11272 -0.00060 -0.00497 -0.01429 -0.01930 1.09343 D16 -1.96861 -0.00061 -0.00931 -0.03221 -0.04178 -2.01039 D17 -3.11515 -0.00058 0.00201 0.01347 0.01563 -3.09952 D18 0.00163 -0.00106 0.00150 0.01456 0.01621 0.01784 D19 -0.04073 -0.00082 0.00766 0.03340 0.04092 0.00019 D20 3.07605 -0.00130 0.00716 0.03449 0.04150 3.11755 D21 3.10721 0.00004 -0.00051 -0.00027 -0.00077 3.10644 D22 -0.02890 -0.00007 -0.00028 0.00138 0.00111 -0.02779 D23 -0.01077 0.00052 -0.00009 -0.00105 -0.00114 -0.01191 D24 3.13631 0.00041 0.00014 0.00061 0.00074 3.13704 D25 -3.09411 -0.00001 0.00025 -0.00121 -0.00096 -3.09507 D26 0.08475 -0.00074 0.00128 0.00067 0.00196 0.08670 D27 0.02278 -0.00062 -0.00026 -0.00017 -0.00043 0.02234 D28 -3.08155 -0.00136 0.00077 0.00170 0.00248 -3.07908 D29 -0.00704 -0.00014 0.00024 0.00130 0.00154 -0.00550 D30 3.13403 -0.00003 0.00014 0.00145 0.00158 3.13561 D31 3.12914 -0.00005 0.00002 -0.00038 -0.00036 3.12877 D32 -0.01298 0.00006 -0.00009 -0.00023 -0.00032 -0.01330 D33 0.01337 -0.00025 -0.00003 -0.00040 -0.00043 0.01294 D34 -3.13394 -0.00001 0.00034 -0.00002 0.00032 -3.13362 D35 -3.12769 -0.00037 0.00008 -0.00054 -0.00047 -3.12816 D36 0.00818 -0.00012 0.00045 -0.00017 0.00028 0.00846 D37 -0.00138 0.00016 -0.00033 -0.00081 -0.00114 -0.00251 D38 3.13447 0.00032 -0.00001 -0.00098 -0.00098 3.13349 D39 -3.13726 -0.00009 -0.00070 -0.00118 -0.00189 -3.13914 D40 -0.00141 0.00008 -0.00039 -0.00135 -0.00173 -0.00314 D41 -0.01687 0.00031 0.00046 0.00115 0.00162 -0.01526 D42 3.08874 0.00094 -0.00050 -0.00094 -0.00143 3.08730 D43 3.13039 0.00015 0.00014 0.00132 0.00146 3.13185 D44 -0.04719 0.00078 -0.00082 -0.00077 -0.00159 -0.04877 D45 -3.04388 0.00091 -0.00446 -0.00579 -0.01018 -3.05405 D46 0.15853 -0.00010 -0.00345 -0.00287 -0.00623 0.15230 D47 -0.01580 -0.00055 -0.00198 -0.01015 -0.01210 -0.02790 D48 -3.09658 -0.00156 -0.00097 -0.00723 -0.00816 -3.10474 D49 2.98530 0.00343 0.00349 0.00881 0.01240 2.99770 D50 -0.06549 0.00154 0.00352 0.01120 0.01476 -0.05072 D51 -0.01831 0.00073 0.00289 0.01142 0.01426 -0.00405 D52 -3.06909 -0.00116 0.00292 0.01380 0.01662 -3.05247 D53 0.02230 0.00031 -0.00059 0.00322 0.00273 0.02503 D54 -3.11812 -0.00036 -0.00022 0.00307 0.00289 -3.11523 D55 3.10247 0.00136 -0.00161 0.00032 -0.00119 3.10128 D56 -0.03796 0.00069 -0.00124 0.00017 -0.00103 -0.03899 D57 0.00450 -0.00031 0.00221 0.00265 0.00486 0.00936 D58 3.05135 0.00034 0.00037 0.00330 0.00364 3.05500 D59 -3.13822 0.00035 0.00185 0.00280 0.00471 -3.13352 D60 -0.09137 0.00099 0.00001 0.00345 0.00349 -0.08788 D61 -0.03810 0.00044 -0.00122 -0.00125 -0.00254 -0.04064 D62 3.08004 0.00045 -0.00272 -0.00642 -0.00922 3.07082 D63 -3.08171 -0.00018 0.00078 -0.00150 -0.00072 -3.08243 D64 0.03643 -0.00017 -0.00072 -0.00667 -0.00740 0.02903 D65 2.09134 0.00544 0.01968 0.13955 0.15925 2.25059 D66 -1.14537 0.00591 0.01787 0.13993 0.15779 -0.98757 D67 0.04464 -0.00066 -0.00131 -0.00598 -0.00737 0.03728 D68 3.09933 0.00075 -0.00112 -0.00889 -0.01004 3.08929 D69 -3.07330 -0.00067 0.00020 -0.00077 -0.00064 -3.07394 D70 -0.01862 0.00074 0.00039 -0.00368 -0.00332 -0.02193 D71 1.02500 -0.00064 -0.00104 -0.00603 -0.00707 1.01793 D72 3.09890 -0.00005 -0.00122 -0.00474 -0.00597 3.09293 D73 -1.11789 0.00029 -0.00180 -0.00544 -0.00723 -1.12511 Item Value Threshold Converged? Maximum Force 0.026236 0.000450 NO RMS Force 0.004469 0.000300 NO Maximum Displacement 0.419654 0.001800 NO RMS Displacement 0.117891 0.001200 NO Predicted change in Energy=-5.435754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141443 -0.358343 0.106158 2 6 0 0.257990 0.169537 1.474119 3 35 0 2.241594 -0.511619 1.417334 4 6 0 0.106417 1.679666 1.594482 5 6 0 0.728414 2.455339 2.673941 6 6 0 0.490740 3.849629 2.735821 7 6 0 1.028640 4.610375 3.767523 8 6 0 1.808298 4.002784 4.763355 9 6 0 2.061733 2.625098 4.713594 10 6 0 1.537707 1.858360 3.678013 11 1 0 1.793876 0.805202 3.639042 12 1 0 2.668510 2.147966 5.473293 13 1 0 2.219294 4.599000 5.569710 14 1 0 0.837896 5.675960 3.790897 15 1 0 -0.120656 4.331209 1.978567 16 8 0 -0.621389 2.167792 0.722663 17 1 0 -0.125599 -0.477782 2.256651 18 6 0 -0.374845 -1.583797 -0.279396 19 6 0 -0.222310 -1.826121 -1.701134 20 6 0 -0.753140 -2.933318 -2.313691 21 6 0 -1.500297 -3.854482 -1.535450 22 6 0 -1.708228 -3.635058 -0.151429 23 6 0 -1.141361 -2.540496 0.464455 24 1 0 -1.368184 -2.387275 1.509682 25 1 0 -2.336169 -4.315490 0.409620 26 8 0 -2.090791 -4.869994 -2.178313 27 6 0 -1.878177 -6.214893 -1.693766 28 1 0 -2.196703 -6.331028 -0.654586 29 1 0 -2.486499 -6.851141 -2.331027 30 1 0 -0.825301 -6.485943 -1.796538 31 1 0 -0.619658 -3.127581 -3.370334 32 1 0 0.381753 -1.136509 -2.280289 33 1 0 0.532964 0.314368 -0.641908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470904 0.000000 3 Br 2.480587 2.098067 0.000000 4 C 2.523850 1.522482 3.064653 0.000000 5 C 3.854199 2.624074 3.559721 1.467576 0.000000 6 C 4.974351 3.897325 4.881023 2.481753 1.415755 7 C 6.235454 5.057139 5.764502 3.763198 2.435209 8 C 6.594491 5.283589 5.635906 4.281942 2.815384 9 C 5.815230 4.447186 4.553754 3.800784 2.442692 10 C 4.429614 3.057278 3.350064 2.534093 1.421092 11 H 4.070091 2.729452 2.621155 2.791493 2.188511 12 H 6.440015 5.071310 4.868928 4.672130 3.419770 13 H 7.664406 6.343558 6.584919 5.365557 3.899165 14 H 7.104588 6.002037 6.774239 4.618405 3.410569 15 H 5.056334 4.209200 5.417398 2.688822 2.173328 16 O 2.709861 2.308899 3.982271 1.236138 2.390007 17 H 2.170299 1.085595 2.511812 2.268674 3.083288 18 C 1.384537 2.559194 3.297607 3.793840 5.123865 19 C 2.356478 3.780948 4.186117 4.822829 6.194840 20 C 3.645057 4.999760 5.362239 6.106740 7.490601 21 C 4.196804 5.323702 5.821976 6.557804 7.905691 22 C 3.771537 4.580760 5.274275 5.881108 7.142329 23 C 2.556512 3.212769 4.058165 4.543532 5.773755 24 H 2.892303 3.030345 4.069043 4.326852 5.403899 25 H 4.678639 5.289450 6.036625 6.581187 7.769359 26 O 5.527808 6.652360 7.119948 7.871451 9.227826 27 C 6.451183 7.440406 7.692775 8.779251 10.052069 28 H 6.458995 7.267341 7.606369 8.633301 9.840510 29 H 7.416358 8.444008 8.751834 9.742048 11.045177 30 H 6.488630 7.494406 7.444955 8.890685 10.116607 31 H 4.509318 5.925367 6.160502 6.948828 8.337838 32 H 2.521590 3.977015 4.185918 4.797968 6.129105 33 H 1.079552 2.138728 2.800384 2.654698 3.951811 6 7 8 9 10 6 C 0.000000 7 C 1.390138 0.000000 8 C 2.422872 1.403109 0.000000 9 C 2.806970 2.429745 1.401686 0.000000 10 C 2.439061 2.800134 2.418623 1.391013 0.000000 11 H 3.432565 3.883482 3.389515 2.130359 1.084565 12 H 3.889999 3.415009 2.164330 1.083040 2.141405 13 H 3.402996 2.160014 1.083790 2.157325 3.399145 14 H 2.137566 1.082774 2.164919 3.414222 3.882853 15 H 1.085890 2.144569 3.403493 3.892815 3.428304 16 O 2.849248 4.237923 5.059423 4.830715 3.673083 17 H 4.397267 5.431790 5.486254 4.522041 3.200690 18 C 6.273984 7.530943 7.836155 6.970054 5.582776 19 C 7.239415 8.538124 8.938070 8.135043 6.753390 20 C 8.547115 9.852067 10.234991 9.391604 8.006790 21 C 9.031129 10.303924 10.599922 9.681092 8.309406 22 C 8.318185 9.530782 9.739491 8.778987 7.441664 23 C 6.975425 8.170320 8.366333 7.416087 6.070774 24 H 6.622536 7.733675 7.842785 6.866823 5.583125 25 H 8.948284 10.112791 10.262811 9.275640 7.987849 26 O 10.336577 11.617281 11.921234 10.996283 9.629813 27 C 11.248449 12.468428 12.636669 11.607006 10.281132 28 H 11.061780 12.234059 12.336198 11.276694 9.989160 29 H 12.208332 13.450460 13.659547 12.653545 11.320698 30 H 11.362143 12.550863 12.648376 11.564076 10.255823 31 H 9.338071 10.655602 11.085755 10.277794 8.899046 32 H 7.073528 8.367865 8.835172 8.117044 6.768074 33 H 4.889673 6.176120 6.666915 6.029760 4.696290 11 12 13 14 15 11 H 0.000000 12 H 2.435668 0.000000 13 H 4.278009 2.493724 0.000000 14 H 4.966008 4.316057 2.496453 0.000000 15 H 4.342273 4.975852 4.294576 2.451879 0.000000 16 O 4.024353 5.778609 6.121611 4.883730 2.551158 17 H 2.690992 5.004836 6.499892 6.414887 4.817027 18 C 5.075906 7.502099 8.897672 8.410832 6.336427 19 C 6.285407 8.696126 10.005437 9.357759 7.173789 20 C 7.476554 9.907788 11.301292 10.673194 8.461494 21 C 7.703220 10.125750 11.652468 11.165412 9.014281 22 C 6.807960 9.178056 10.768313 10.426876 8.397541 23 C 5.466929 7.847627 9.398406 9.082556 7.110184 24 H 4.972395 7.250760 8.840920 8.665246 6.849395 25 H 7.328570 9.615813 11.262634 11.015298 9.062864 26 O 9.007780 11.421461 12.971913 12.466989 10.287042 27 C 9.550107 11.915389 13.656047 13.373517 11.304653 28 H 9.235028 11.537528 13.330732 13.158225 11.177065 29 H 10.610510 12.979424 14.685771 14.333800 12.215350 30 H 9.463954 11.815310 13.653100 13.486939 11.478621 31 H 8.391858 10.809865 12.152534 11.441592 9.192024 32 H 6.387707 8.725541 9.894195 9.136580 6.948828 33 H 4.489694 6.731889 7.732139 6.963434 4.840364 16 17 18 19 20 16 O 0.000000 17 H 3.098062 0.000000 18 C 3.890928 2.777935 0.000000 19 C 4.688858 4.182276 1.450285 0.000000 20 C 5.937855 5.226040 2.470359 1.372186 0.000000 21 C 6.491481 5.260411 2.828484 2.403113 1.418607 22 C 5.968109 4.274571 2.449889 2.807453 2.465768 23 C 4.743945 2.915224 1.433923 2.458610 2.832512 24 H 4.682492 2.397529 2.198431 3.455034 3.910834 25 H 6.713525 4.798557 3.432737 3.888527 3.439884 26 O 7.752756 6.543883 4.165267 3.603344 2.357615 27 C 8.814082 7.182741 5.070256 4.690765 3.524024 28 H 8.752621 6.857497 5.098641 5.028686 4.047337 29 H 9.702825 8.200021 6.034334 5.547445 4.284177 30 H 9.015269 7.281204 5.151278 4.699643 3.590793 31 H 6.692802 6.239270 3.463683 2.153582 1.082612 32 H 4.576288 4.612499 2.185425 1.084379 2.125470 33 H 2.574832 3.076175 2.135079 2.504813 3.872517 21 22 23 24 25 21 C 0.000000 22 C 1.416650 0.000000 23 C 2.419713 1.377939 0.000000 24 H 3.382747 2.105203 1.080474 0.000000 25 H 2.166681 1.082623 2.140368 2.421806 0.000000 26 O 1.339112 2.404096 3.648589 4.504149 2.658022 27 C 2.395704 3.010520 4.324582 5.017253 2.870839 28 H 2.719225 2.785683 4.090737 4.574242 2.283502 29 H 3.253537 3.962265 5.310911 5.993978 3.736746 30 H 2.729171 3.407857 4.558348 5.293854 3.443940 31 H 2.161182 3.435675 3.914390 4.992284 4.318054 32 H 3.388846 3.891377 3.438703 4.357818 4.972790 33 H 4.723544 4.567437 3.489649 3.942408 5.547362 26 27 28 29 30 26 O 0.000000 27 C 1.445249 0.000000 28 H 2.113665 1.093087 0.000000 29 H 2.026043 1.086724 1.779031 0.000000 30 H 2.087704 1.092053 1.791311 1.782870 0.000000 31 H 2.573159 3.731788 4.486026 4.293035 3.714527 32 H 4.479150 5.589390 6.022821 6.394253 5.505219 33 H 6.010178 7.039265 7.184186 7.957060 7.030098 31 32 33 31 H 0.000000 32 H 2.481006 0.000000 33 H 4.540909 2.193672 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.523711 0.469646 -0.598327 2 6 0 0.662338 0.230319 0.238076 3 35 0 0.699984 -1.688069 -0.610602 4 6 0 1.868335 1.097828 -0.095018 5 6 0 3.247957 0.672491 0.168633 6 6 0 4.305217 1.566546 -0.126709 7 6 0 5.621829 1.215223 0.148226 8 6 0 5.916812 -0.027938 0.728096 9 6 0 4.883920 -0.929675 1.019180 10 6 0 3.564736 -0.591337 0.735987 11 1 0 2.793656 -1.330179 0.925273 12 1 0 5.101904 -1.894687 1.459875 13 1 0 6.944264 -0.294167 0.947331 14 1 0 6.414208 1.913113 -0.091532 15 1 0 4.090642 2.536800 -0.564570 16 8 0 1.561875 2.199539 -0.564435 17 1 0 0.457331 -0.039960 1.269307 18 6 0 -1.851734 0.364097 -0.221291 19 6 0 -2.760259 0.553455 -1.335765 20 6 0 -4.121775 0.590606 -1.169067 21 6 0 -4.655078 0.469585 0.139897 22 6 0 -3.801699 0.324123 1.261272 23 6 0 -2.437361 0.250645 1.082665 24 1 0 -1.823945 0.189986 1.970058 25 1 0 -4.226203 0.299633 2.256898 26 8 0 -5.978956 0.611216 0.283106 27 6 0 -6.711215 -0.405090 1.003981 28 1 0 -6.340758 -0.530501 2.024704 29 1 0 -7.739292 -0.054168 1.033662 30 1 0 -6.659124 -1.354079 0.466128 31 1 0 -4.802012 0.707939 -2.003069 32 1 0 -2.345540 0.607318 -2.336257 33 1 0 -0.277792 0.736184 -1.615142 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8276824 0.1207101 0.1139707 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1667.4921913161 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.68D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997927 -0.064314 0.000902 -0.002148 Ang= -7.38 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3339.99501927 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0070 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 -0.004985469 0.003458040 0.018462949 2 6 0.021887797 -0.016394900 -0.003088895 3 35 -0.002422645 0.005206075 0.002064537 4 6 -0.007860838 0.013563320 -0.007252712 5 6 0.005044142 -0.000561953 0.009489206 6 6 -0.000605267 -0.003255621 -0.000621719 7 6 0.002110964 -0.004223157 0.001173222 8 6 -0.002151661 -0.002540888 -0.003814093 9 6 -0.002716984 0.004020622 -0.002815497 10 6 -0.003916300 0.003184040 -0.004074238 11 1 -0.002932142 0.001096437 0.001300676 12 1 0.001278505 0.000168867 0.001448928 13 1 0.000611691 0.000998642 0.001019376 14 1 0.000088450 0.001891108 0.001239647 15 1 -0.000114256 -0.002781618 -0.000734743 16 8 0.009151018 -0.008056732 0.008914336 17 1 -0.007145110 0.005667296 0.003894061 18 6 -0.007016524 -0.006338371 -0.032556217 19 6 0.000522353 -0.006288646 0.005754857 20 6 -0.004449599 -0.001244313 0.005031504 21 6 -0.006826204 0.000002169 -0.006492793 22 6 0.008948098 0.003917009 0.002328841 23 6 -0.002144106 0.003000736 0.000984868 24 1 0.001975882 0.002819887 0.004453150 25 1 -0.000084033 -0.000438766 0.000988676 26 8 0.012445457 0.002339375 -0.001968580 27 6 -0.005775746 -0.002370478 0.003039168 28 1 -0.000288857 0.000463630 0.000700745 29 1 -0.001226798 -0.000588586 -0.001120005 30 1 0.001293292 0.001157686 -0.000431182 31 1 -0.000527856 -0.000179593 -0.001175804 32 1 -0.000981144 0.001639195 -0.000896447 33 1 -0.001186109 0.000669488 -0.005245821 ------------------------------------------------------------------- Cartesian Forces: Max 0.032556217 RMS 0.006227372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024269188 RMS 0.004168653 Search for a local minimum. Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -7.29D-03 DEPred=-5.44D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.24D-01 DXNew= 5.0454D+00 1.5713D+00 Trust test= 1.34D+00 RLast= 5.24D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00551 0.01077 0.01492 0.01613 Eigenvalues --- 0.02077 0.02350 0.02578 0.02698 0.02734 Eigenvalues --- 0.02781 0.02799 0.02820 0.02825 0.02827 Eigenvalues --- 0.02836 0.02841 0.02850 0.02852 0.02854 Eigenvalues --- 0.02858 0.02861 0.02868 0.02874 0.02926 Eigenvalues --- 0.03173 0.04555 0.06780 0.10140 0.10772 Eigenvalues --- 0.11384 0.13549 0.15108 0.15500 0.15909 Eigenvalues --- 0.15981 0.15996 0.15999 0.16000 0.16002 Eigenvalues --- 0.16007 0.16024 0.16050 0.16089 0.16160 Eigenvalues --- 0.16182 0.18437 0.20392 0.21734 0.22010 Eigenvalues --- 0.22039 0.22253 0.22996 0.23737 0.23941 Eigenvalues --- 0.24856 0.24962 0.25259 0.26119 0.29690 Eigenvalues --- 0.31331 0.31961 0.31987 0.32081 0.32199 Eigenvalues --- 0.32388 0.33223 0.33237 0.33245 0.33262 Eigenvalues --- 0.33276 0.33295 0.33308 0.33332 0.33385 Eigenvalues --- 0.35827 0.43106 0.45578 0.49373 0.50231 Eigenvalues --- 0.50503 0.50719 0.51155 0.52045 0.55901 Eigenvalues --- 0.56166 0.56399 0.56624 0.56755 0.56798 Eigenvalues --- 0.58218 0.64410 0.99545 RFO step: Lambda=-2.16828739D-02 EMin= 1.32986222D-03 Quartic linear search produced a step of 1.23915. Iteration 1 RMS(Cart)= 0.26809533 RMS(Int)= 0.02727231 Iteration 2 RMS(Cart)= 0.08147720 RMS(Int)= 0.00440468 Iteration 3 RMS(Cart)= 0.00579462 RMS(Int)= 0.00226136 Iteration 4 RMS(Cart)= 0.00002625 RMS(Int)= 0.00226134 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00226134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77961 0.00238 0.01255 0.03641 0.05066 2.83027 R2 4.68763 0.00673 0.17873 0.10421 0.28092 4.96855 R3 2.61639 0.00936 -0.00091 0.06268 0.06177 2.67816 R4 2.04006 0.00362 -0.00005 0.01369 0.01364 2.05370 R5 3.96477 -0.00829 -0.07332 -0.15032 -0.22224 3.74253 R6 2.87707 0.00409 -0.00549 0.02077 0.01528 2.89235 R7 2.05148 0.00195 0.00398 0.01246 0.01644 2.06792 R8 2.77332 0.00020 0.00079 0.01893 0.01972 2.79304 R9 2.33596 -0.01486 -0.00438 -0.02532 -0.02970 2.30626 R10 2.67539 -0.00612 -0.00483 -0.01207 -0.01687 2.65852 R11 2.68547 -0.00854 -0.00499 -0.02021 -0.02517 2.66030 R12 2.62698 -0.00115 0.00196 0.00309 0.00505 2.63203 R13 2.05203 -0.00066 -0.00108 -0.00344 -0.00452 2.04751 R14 2.65149 -0.00487 0.00076 -0.00285 -0.00213 2.64936 R15 2.04615 0.00187 0.00177 0.00518 0.00695 2.05310 R16 2.64880 -0.00372 0.00105 -0.00060 0.00042 2.64922 R17 2.04807 0.00154 0.00112 0.00343 0.00456 2.05262 R18 2.62863 -0.00027 0.00138 0.00455 0.00593 2.63456 R19 2.04665 0.00166 0.00151 0.00430 0.00581 2.05246 R20 2.04953 -0.00180 0.00367 -0.00199 0.00168 2.05121 R21 2.74064 -0.00507 0.02485 0.01509 0.03994 2.78058 R22 2.70972 -0.00579 0.00918 0.00477 0.01390 2.72363 R23 2.59306 0.00026 -0.00589 0.00178 -0.00407 2.58898 R24 2.04918 0.00097 0.00003 0.00066 0.00069 2.04987 R25 2.68078 -0.00428 0.00641 0.00267 0.00913 2.68991 R26 2.04584 0.00111 0.00092 0.00254 0.00347 2.04931 R27 2.67708 0.00275 0.00815 0.01633 0.02448 2.70156 R28 2.53056 -0.00371 -0.01208 -0.02143 -0.03350 2.49705 R29 2.60393 -0.00458 -0.00619 -0.00778 -0.01401 2.58992 R30 2.04586 0.00084 0.00066 0.00088 0.00153 2.04740 R31 2.04180 0.00429 0.00452 0.01457 0.01909 2.06089 R32 2.73112 0.00110 0.00530 0.00744 0.01274 2.74387 R33 2.06564 0.00070 -0.00049 -0.00111 -0.00160 2.06403 R34 2.05361 0.00169 0.00063 0.00349 0.00412 2.05773 R35 2.06368 0.00100 -0.00032 0.00145 0.00114 2.06482 A1 2.22204 -0.00011 0.00563 -0.03081 -0.02922 2.19282 A2 1.97368 0.00354 0.00288 0.04727 0.04373 2.01741 A3 1.99129 0.00664 -0.00279 0.04514 0.04011 2.03140 A4 1.66868 0.00068 -0.02178 0.03386 0.01524 1.68392 A5 2.08727 -0.00340 -0.00519 -0.01672 -0.02590 2.06137 A6 2.00601 -0.00518 -0.01879 -0.04378 -0.07597 1.93004 A7 2.01351 0.00521 -0.00459 0.01884 -0.00257 2.01094 A8 2.00236 -0.00204 -0.03747 -0.00318 -0.04516 1.95720 A9 1.73148 0.00618 0.02285 0.10454 0.12792 1.85939 A10 2.09356 -0.00463 -0.01746 -0.07961 -0.10622 1.98734 A11 2.14148 0.01115 -0.03575 0.01689 -0.01895 2.12253 A12 1.97636 -0.00842 0.02897 -0.01635 0.01253 1.98889 A13 2.16468 -0.00276 0.00803 -0.00143 0.00651 2.17119 A14 2.07319 -0.01016 0.00180 -0.04641 -0.04466 2.02853 A15 2.14008 0.00845 -0.00906 0.02800 0.01885 2.15893 A16 2.06967 0.00168 0.00727 0.01803 0.02530 2.09498 A17 2.10183 0.00058 -0.00362 -0.00410 -0.00769 2.09414 A18 2.09533 -0.00316 -0.00531 -0.02487 -0.03020 2.06513 A19 2.08600 0.00259 0.00891 0.02900 0.03790 2.12391 A20 2.09991 -0.00120 -0.00054 -0.00641 -0.00699 2.09292 A21 2.07878 0.00186 0.00100 0.01029 0.01132 2.09009 A22 2.10450 -0.00066 -0.00047 -0.00388 -0.00433 2.10017 A23 2.09542 -0.00033 0.00081 0.00254 0.00326 2.09868 A24 2.09503 0.00000 -0.00043 -0.00164 -0.00204 2.09299 A25 2.09272 0.00033 -0.00038 -0.00087 -0.00122 2.09150 A26 2.09449 0.00061 -0.00069 0.00261 0.00187 2.09636 A27 2.10529 -0.00129 -0.00003 -0.00589 -0.00590 2.09938 A28 2.08339 0.00068 0.00072 0.00331 0.00405 2.08744 A29 2.10481 -0.00132 -0.00321 -0.01229 -0.01555 2.08926 A30 2.11419 0.00029 -0.00513 -0.00226 -0.00746 2.10672 A31 2.06351 0.00106 0.00823 0.01538 0.02354 2.08704 A32 1.96239 0.02111 0.01176 0.13554 0.14748 2.10987 A33 2.27235 -0.02427 0.00061 -0.13563 -0.13504 2.13731 A34 2.04124 0.00323 -0.01268 0.00165 -0.01113 2.03011 A35 2.13147 -0.00179 0.00600 -0.00831 -0.00252 2.12895 A36 2.06679 0.00091 -0.00216 0.01136 0.00917 2.07597 A37 2.08313 0.00096 -0.00409 -0.00142 -0.00555 2.07758 A38 2.07464 0.00085 -0.00184 0.00808 0.00618 2.08082 A39 2.13269 -0.00009 0.00481 -0.00138 0.00345 2.13614 A40 2.07585 -0.00076 -0.00297 -0.00670 -0.00965 2.06620 A41 2.10911 -0.00208 0.00081 -0.00420 -0.00354 2.10557 A42 2.05027 -0.00124 -0.00672 -0.01444 -0.02118 2.02909 A43 2.11969 0.00337 0.00575 0.02034 0.02612 2.14581 A44 2.09361 0.00103 -0.00001 -0.00005 -0.00030 2.09331 A45 2.08757 0.00007 0.00023 0.00364 0.00391 2.09148 A46 2.10161 -0.00110 -0.00041 -0.00378 -0.00413 2.09747 A47 2.11534 -0.00122 0.00768 0.00378 0.01109 2.12644 A48 2.11699 -0.00282 -0.00873 -0.02741 -0.03617 2.08081 A49 2.04729 0.00419 0.00083 0.02626 0.02707 2.07435 A50 2.07130 0.00536 0.01864 0.04503 0.06368 2.13498 A51 1.95491 -0.00037 0.00138 0.00135 0.00270 1.95760 A52 1.83990 -0.00015 -0.00268 -0.00715 -0.00991 1.82999 A53 1.91904 -0.00205 -0.00803 -0.01684 -0.02496 1.89408 A54 1.90939 0.00059 0.00188 0.00575 0.00760 1.91700 A55 1.92202 0.00088 0.00388 0.00685 0.01069 1.93270 A56 1.91685 0.00110 0.00345 0.00988 0.01318 1.93004 D1 -2.57178 0.00518 -0.05788 0.05228 -0.00470 -2.57647 D2 -0.02226 -0.00357 -0.13098 -0.13704 -0.26979 -0.29205 D3 0.59141 0.00370 0.07101 0.06659 0.14064 0.73205 D4 3.14092 -0.00504 -0.00209 -0.12273 -0.12446 3.01647 D5 -3.04912 -0.00011 -0.11185 0.15619 0.04154 -3.00758 D6 0.22730 -0.00165 -0.10813 0.13759 0.02747 0.25477 D7 -1.88777 -0.00224 -0.21287 0.07193 -0.13988 -2.02765 D8 1.38865 -0.00378 -0.20914 0.05333 -0.15395 1.23470 D9 0.06963 0.00153 -0.24859 0.14172 -0.10634 -0.03671 D10 -2.93714 -0.00001 -0.24486 0.12312 -0.12040 -3.05754 D11 -2.66937 -0.00663 -0.09646 -0.17088 -0.26279 -2.93216 D12 0.51000 -0.00565 -0.12432 -0.14563 -0.26546 0.24453 D13 -0.96513 -0.00411 -0.00726 -0.08837 -0.09352 -1.05865 D14 2.21423 -0.00313 -0.03512 -0.06313 -0.09619 2.11804 D15 1.09343 -0.00100 -0.02391 -0.00863 -0.03911 1.05431 D16 -2.01039 -0.00002 -0.05177 0.01662 -0.04179 -2.05218 D17 -3.09952 -0.00132 0.01936 -0.01973 -0.00043 -3.09995 D18 0.01784 -0.00234 0.02008 -0.03824 -0.01801 -0.00017 D19 0.00019 -0.00248 0.05070 -0.04798 0.00258 0.00277 D20 3.11755 -0.00350 0.05142 -0.06649 -0.01501 3.10254 D21 3.10644 0.00000 -0.00096 0.00090 0.00024 3.10668 D22 -0.02779 -0.00027 0.00137 -0.00420 -0.00253 -0.03033 D23 -0.01191 0.00088 -0.00141 0.01847 0.01718 0.00527 D24 3.13704 0.00061 0.00091 0.01337 0.01441 -3.13174 D25 -3.09507 0.00023 -0.00118 -0.00196 -0.00279 -3.09786 D26 0.08670 -0.00074 0.00243 -0.02690 -0.02407 0.06263 D27 0.02234 -0.00095 -0.00054 -0.02129 -0.02193 0.00041 D28 -3.07908 -0.00192 0.00307 -0.04623 -0.04322 -3.12229 D29 -0.00550 -0.00028 0.00191 -0.00364 -0.00156 -0.00706 D30 3.13561 -0.00015 0.00196 -0.00095 0.00108 3.13670 D31 3.12877 -0.00003 -0.00045 0.00121 0.00102 3.12979 D32 -0.01330 0.00010 -0.00040 0.00390 0.00366 -0.00964 D33 0.01294 -0.00034 -0.00053 -0.00921 -0.00972 0.00322 D34 -3.13362 0.00001 0.00040 -0.00084 -0.00049 -3.13411 D35 -3.12816 -0.00047 -0.00058 -0.01195 -0.01239 -3.14055 D36 0.00846 -0.00012 0.00035 -0.00358 -0.00315 0.00531 D37 -0.00251 0.00028 -0.00141 0.00647 0.00500 0.00248 D38 3.13349 0.00052 -0.00122 0.01164 0.01039 -3.13930 D39 -3.13914 -0.00007 -0.00234 -0.00188 -0.00423 3.13981 D40 -0.00314 0.00017 -0.00215 0.00328 0.00117 -0.00197 D41 -0.01526 0.00038 0.00200 0.00907 0.01100 -0.00426 D42 3.08730 0.00130 -0.00178 0.03292 0.03135 3.11866 D43 3.13185 0.00014 0.00181 0.00400 0.00567 3.13753 D44 -0.04877 0.00107 -0.00196 0.02785 0.02603 -0.02275 D45 -3.05405 0.00128 -0.01261 -0.00482 -0.01844 -3.07249 D46 0.15230 -0.00009 -0.00772 -0.03417 -0.04298 0.10932 D47 -0.02790 0.00003 -0.01499 -0.00231 -0.01664 -0.04455 D48 -3.10474 -0.00134 -0.01011 -0.03165 -0.04118 3.13727 D49 2.99770 0.00317 0.01537 0.05617 0.07081 3.06851 D50 -0.05072 0.00101 0.01829 0.02053 0.03874 -0.01198 D51 -0.00405 0.00057 0.01767 0.02911 0.04656 0.04251 D52 -3.05247 -0.00159 0.02060 -0.00653 0.01449 -3.03798 D53 0.02503 -0.00030 0.00338 -0.01714 -0.01395 0.01108 D54 -3.11523 -0.00059 0.00358 -0.01324 -0.00975 -3.12498 D55 3.10128 0.00108 -0.00148 0.01293 0.01114 3.11242 D56 -0.03899 0.00079 -0.00128 0.01683 0.01534 -0.02364 D57 0.00936 -0.00011 0.00602 0.01098 0.01704 0.02639 D58 3.05500 0.00081 0.00451 0.03185 0.03619 3.09119 D59 -3.13352 0.00017 0.00583 0.00722 0.01301 -3.12051 D60 -0.08788 0.00109 0.00433 0.02809 0.03216 -0.05571 D61 -0.04064 0.00065 -0.00315 0.01516 0.01214 -0.02851 D62 3.07082 0.00066 -0.01143 0.00751 -0.00386 3.06696 D63 -3.08243 -0.00003 -0.00089 -0.00455 -0.00558 -3.08802 D64 0.02903 -0.00002 -0.00917 -0.01220 -0.02158 0.00745 D65 2.25059 0.00617 0.19733 0.18941 0.38671 2.63730 D66 -0.98757 0.00677 0.19553 0.20896 0.40454 -0.58304 D67 0.03728 -0.00087 -0.00913 -0.03549 -0.04492 -0.00764 D68 3.08929 0.00086 -0.01244 -0.00395 -0.01622 3.07307 D69 -3.07394 -0.00090 -0.00079 -0.02791 -0.02901 -3.10295 D70 -0.02193 0.00083 -0.00411 0.00364 -0.00031 -0.02224 D71 1.01793 -0.00033 -0.00876 0.00755 -0.00119 1.01673 D72 3.09293 0.00009 -0.00740 0.01082 0.00332 3.09625 D73 -1.12511 0.00026 -0.00896 0.00988 0.00101 -1.12410 Item Value Threshold Converged? Maximum Force 0.024269 0.000450 NO RMS Force 0.004169 0.000300 NO Maximum Displacement 1.153085 0.001800 NO RMS Displacement 0.319492 0.001200 NO Predicted change in Energy=-2.044643D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277735 -0.193459 -0.179559 2 6 0 0.575361 0.191251 1.236972 3 35 0 2.501563 -0.268877 1.221088 4 6 0 0.341847 1.689083 1.448174 5 6 0 0.804361 2.380583 2.669826 6 6 0 0.484237 3.746850 2.769824 7 6 0 0.845449 4.464998 3.907237 8 6 0 1.520366 3.822534 4.954749 9 6 0 1.836820 2.460078 4.860342 10 6 0 1.484011 1.737341 3.721556 11 1 0 1.752196 0.688084 3.648433 12 1 0 2.357780 1.961212 5.672364 13 1 0 1.795920 4.380889 5.844774 14 1 0 0.600374 5.521045 3.978533 15 1 0 -0.047362 4.211757 1.948100 16 8 0 -0.282195 2.225238 0.546764 17 1 0 0.110357 -0.441175 1.999394 18 6 0 -0.241716 -1.441696 -0.604525 19 6 0 -0.338758 -1.771853 -2.035138 20 6 0 -0.909796 -2.937426 -2.473703 21 6 0 -1.438399 -3.853670 -1.521204 22 6 0 -1.405995 -3.551967 -0.124173 23 6 0 -0.831845 -2.385925 0.310609 24 1 0 -0.874068 -2.142682 1.372873 25 1 0 -1.873627 -4.225774 0.583736 26 8 0 -2.027919 -4.930336 -2.010400 27 6 0 -2.064731 -6.190431 -1.289923 28 1 0 -2.541353 -6.092190 -0.312084 29 1 0 -2.651027 -6.856030 -1.921546 30 1 0 -1.042092 -6.561072 -1.186352 31 1 0 -0.971306 -3.194404 -3.525466 32 1 0 0.087617 -1.088498 -2.761707 33 1 0 0.634156 0.497934 -0.938509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497712 0.000000 3 Br 2.629241 1.980461 0.000000 4 C 2.489495 1.530567 2.923961 0.000000 5 C 3.875825 2.626535 3.463954 1.478014 0.000000 6 C 4.926209 3.873012 4.753341 2.449784 1.406828 7 C 6.222975 5.046601 5.689261 3.742501 2.424389 8 C 6.635770 5.282151 5.625177 4.270432 2.795132 9 C 5.905303 4.457316 4.597092 3.804244 2.422943 10 C 4.516833 3.064179 3.363430 2.544628 1.407771 11 H 4.195793 2.728906 2.714651 2.798611 2.172698 12 H 6.573750 5.097301 4.980746 4.688478 3.406496 13 H 7.715058 6.346233 6.595205 5.356327 3.881328 14 H 7.074559 5.993621 6.688888 4.599292 3.408347 15 H 4.902912 4.130127 5.205924 2.601018 2.144649 16 O 2.586728 2.312767 3.797977 1.220422 2.390006 17 H 2.199367 1.094295 2.520578 2.212563 2.982187 18 C 1.417223 2.593307 3.497706 3.788917 5.140570 19 C 2.512880 3.923785 4.574862 4.957293 6.378567 20 C 3.768645 5.075769 5.692979 6.192925 7.594435 21 C 4.259375 5.293784 5.991177 6.535181 7.839682 22 C 3.757338 4.448614 5.278012 5.744199 6.920061 23 C 2.505661 3.078996 4.052465 4.390592 5.564411 24 H 2.745208 2.750738 3.863816 4.020764 4.995912 25 H 4.633632 5.092580 5.933425 6.375038 7.427472 26 O 5.577278 6.599481 7.258645 7.835447 9.131038 27 C 6.533279 7.353989 7.888030 8.681908 9.867805 28 H 6.539101 7.182974 7.854463 8.482898 9.585065 29 H 7.483450 8.369587 8.933975 9.660811 10.878208 30 H 6.580431 7.354082 7.612160 8.770466 9.911241 31 H 4.664855 6.044473 6.568813 7.092948 8.521450 32 H 2.739476 4.226711 4.728802 5.050018 6.484581 33 H 1.086769 2.197778 2.956192 2.683381 4.073502 6 7 8 9 10 6 C 0.000000 7 C 1.392810 0.000000 8 C 2.419337 1.401983 0.000000 9 C 2.802772 2.431241 1.401906 0.000000 10 C 2.437923 2.807553 2.422832 1.394151 0.000000 11 H 3.425744 3.892846 3.403672 2.148452 1.085454 12 H 3.888882 3.416397 2.163505 1.086115 2.149242 13 H 3.402622 2.159750 1.086202 2.158771 3.404951 14 H 2.149938 1.086453 2.164330 3.417003 3.894004 15 H 1.083498 2.167824 3.413094 3.885830 3.407783 16 O 2.800842 4.192957 5.023039 4.811687 3.665628 17 H 4.274682 5.315145 5.376008 4.425265 3.098177 18 C 6.231713 7.511788 7.856372 7.029148 5.639094 19 C 7.363495 8.695543 9.143961 8.377948 6.984014 20 C 8.609150 9.929410 10.333666 9.511319 8.121884 21 C 8.937413 10.192359 10.469783 9.555868 8.202829 22 C 8.075947 9.251648 9.420313 8.456118 7.149723 23 C 6.737265 7.917336 8.102216 7.162792 5.830872 24 H 6.203471 7.282938 7.358461 6.379401 5.111890 25 H 8.596583 9.693738 9.767303 8.761130 7.528504 26 O 10.220324 11.469393 11.735261 10.805625 9.468204 27 C 11.033056 12.207284 12.333220 11.308367 10.027864 28 H 10.745187 11.862855 11.938963 10.911630 9.683767 29 H 12.010824 13.204762 13.368459 12.366271 11.081027 30 H 11.146043 12.291529 12.332826 11.235292 9.966565 31 H 9.483158 10.826454 11.285384 10.496691 9.103297 32 H 7.357699 8.711512 9.258224 8.587650 7.208882 33 H 4.932511 6.266059 6.824136 6.238837 4.896385 11 12 13 14 15 11 H 0.000000 12 H 2.466553 0.000000 13 H 4.296816 2.490030 0.000000 14 H 4.979275 4.316243 2.492417 0.000000 15 H 4.306485 4.971902 4.313973 2.501291 0.000000 16 O 4.015214 5.771564 6.085581 4.839247 2.442365 17 H 2.586540 4.930829 6.393776 6.301205 4.655887 18 C 5.157451 7.598453 8.924567 8.378144 6.206061 19 C 6.536540 8.978456 10.222822 9.499082 7.194072 20 C 7.596781 10.051474 11.405073 10.745125 8.450264 21 C 7.585023 9.998562 11.512011 11.058435 8.889441 22 C 6.494980 8.840870 10.431241 10.157621 8.149577 23 C 5.221865 7.603928 9.128083 8.833182 6.842967 24 H 4.482039 6.765531 8.347677 8.227768 6.433757 25 H 6.832639 9.059676 10.733999 10.613473 8.740061 26 O 8.824869 11.213949 12.768101 12.329096 10.157273 27 C 9.288179 11.596608 13.325214 13.115567 11.079715 28 H 8.949434 11.165679 12.899776 12.772904 10.839730 29 H 10.359860 12.668835 14.365215 14.091648 12.010376 30 H 9.150599 11.455585 13.312308 13.242028 11.263575 31 H 8.599768 11.057272 12.363009 11.607723 9.255529 32 H 6.856892 9.251374 10.339439 9.454090 7.091770 33 H 4.725062 6.986824 7.901896 7.029231 4.752837 16 17 18 19 20 16 O 0.000000 17 H 3.061698 0.000000 18 C 3.843632 2.811653 0.000000 19 C 4.758797 4.271985 1.471419 0.000000 20 C 6.014168 5.223082 2.485432 1.370032 0.000000 21 C 6.524295 5.141826 2.844287 2.409834 1.423438 22 C 5.923612 4.060281 2.457545 2.821274 2.478743 23 C 4.649808 2.742589 1.441280 2.474418 2.839476 24 H 4.484585 2.063188 2.191199 3.469670 3.927983 25 H 6.644515 4.501496 3.438922 3.903338 3.454960 26 O 7.796723 6.387741 4.163846 3.581884 2.331639 27 C 8.796269 6.971697 5.132606 4.801892 3.649281 28 H 8.661468 6.656460 5.196243 5.146421 4.157777 29 H 9.704295 8.009330 6.070777 5.586443 4.323449 30 H 8.987791 6.995016 5.214128 4.914442 3.847802 31 H 6.813989 6.266925 3.483703 2.155191 1.084447 32 H 4.697189 4.804959 2.210576 1.084745 2.120452 33 H 2.455466 3.128509 2.154266 2.702053 4.067224 21 22 23 24 25 21 C 0.000000 22 C 1.429605 0.000000 23 C 2.424401 1.370524 0.000000 24 H 3.409052 2.123718 1.090576 0.000000 25 H 2.181435 1.083435 2.131889 2.441542 0.000000 26 O 1.321384 2.417549 3.645779 4.533092 2.692537 27 C 2.430275 2.958784 4.307665 4.989232 2.721580 28 H 2.772986 2.788742 4.128748 4.606249 2.175284 29 H 3.262653 3.962006 5.317309 6.018840 3.714706 30 H 2.756667 3.211754 4.440377 5.108820 3.046027 31 H 2.160989 3.447550 3.922825 5.010918 4.331680 32 H 3.393191 3.905911 3.459458 4.373888 4.988083 33 H 4.855046 4.607283 3.467867 3.819697 5.560542 26 27 28 29 30 26 O 0.000000 27 C 1.451992 0.000000 28 H 2.120801 1.092240 0.000000 29 H 2.025945 1.088905 1.784895 0.000000 30 H 2.076104 1.092654 1.797771 1.793372 0.000000 31 H 2.534821 3.894793 4.603046 4.336072 4.100112 32 H 4.449683 5.729614 6.160282 6.439756 5.805777 33 H 6.140172 7.220922 7.342071 8.114159 7.259532 31 32 33 31 H 0.000000 32 H 2.477798 0.000000 33 H 4.785730 2.477806 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.544590 0.498636 -0.871587 2 6 0 0.618851 0.087282 -0.022861 3 35 0 0.840515 -1.733821 -0.768965 4 6 0 1.831649 0.977514 -0.304358 5 6 0 3.178802 0.632525 0.196330 6 6 0 4.201790 1.556638 -0.084160 7 6 0 5.492828 1.330130 0.386834 8 6 0 5.768830 0.185107 1.147294 9 6 0 4.750740 -0.735470 1.432554 10 6 0 3.457944 -0.517871 0.958228 11 1 0 2.681154 -1.246986 1.166072 12 1 0 4.963361 -1.621654 2.023415 13 1 0 6.774088 0.011937 1.520525 14 1 0 6.280995 2.043976 0.164126 15 1 0 3.954118 2.437070 -0.665078 16 8 0 1.567868 1.990283 -0.932172 17 1 0 0.398449 -0.037027 1.041776 18 6 0 -1.909507 0.410750 -0.500374 19 6 0 -2.976655 0.686927 -1.475051 20 6 0 -4.300248 0.686586 -1.121373 21 6 0 -4.658049 0.424778 0.231258 22 6 0 -3.651195 0.196341 1.220113 23 6 0 -2.328347 0.195294 0.861771 24 1 0 -1.572425 0.083880 1.639926 25 1 0 -3.934413 0.067243 2.257876 26 8 0 -5.945496 0.497054 0.519899 27 6 0 -6.547652 -0.285540 1.584435 28 1 0 -6.083867 -0.088642 2.553519 29 1 0 -7.590878 0.025925 1.603970 30 1 0 -6.467549 -1.343949 1.325117 31 1 0 -5.092913 0.874347 -1.837232 32 1 0 -2.708782 0.859672 -2.511909 33 1 0 -0.309499 0.741496 -1.904456 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7320710 0.1209058 0.1165870 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1666.4655082984 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.75D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999937 0.009821 -0.001505 -0.005250 Ang= 1.29 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3340.00932752 A.U. after 16 cycles NFock= 16 Conv=0.67D-08 -V/T= 2.0070 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 -0.002258052 -0.031482388 -0.005635410 2 6 -0.003839581 -0.005007334 -0.007558068 3 35 0.007906765 -0.002520697 -0.000254546 4 6 0.004243002 -0.000493903 0.006965016 5 6 -0.004191274 -0.000935218 -0.003326813 6 6 0.002446995 0.000574277 0.004434739 7 6 0.000327675 -0.001440816 -0.000727390 8 6 -0.001082138 -0.002078682 -0.002731464 9 6 -0.001059277 0.000928334 -0.001356181 10 6 -0.000959021 0.002213694 0.001135443 11 1 -0.000335254 0.001158753 0.001716246 12 1 -0.000023968 0.000639938 -0.000089554 13 1 0.000187518 -0.000059148 -0.000200839 14 1 0.000221653 -0.000588607 0.000497713 15 1 -0.000337150 0.001459630 0.000034071 16 8 -0.003641036 0.005587948 -0.004258912 17 1 0.001365811 0.003526466 -0.001791828 18 6 -0.005769586 0.013355298 -0.008367079 19 6 0.005541031 0.005719293 0.015587704 20 6 -0.001211275 0.002702670 0.006186072 21 6 -0.006170714 0.000596314 0.005981551 22 6 0.003698043 -0.000897740 -0.003418477 23 6 0.001085938 0.004563121 0.001513130 24 1 0.000945547 -0.002650920 -0.003581859 25 1 0.000774537 -0.000118456 0.000111445 26 8 0.007621729 -0.002661714 -0.004237807 27 6 -0.002616073 0.003081029 0.000964536 28 1 -0.000774664 0.000670804 -0.000255052 29 1 0.000347850 0.000274979 0.000059738 30 1 -0.000129818 -0.000451448 0.000436778 31 1 0.000144286 0.000613039 0.000051382 32 1 0.000348211 0.002187882 0.000464581 33 1 -0.002807710 0.001533604 0.001651135 ------------------------------------------------------------------- Cartesian Forces: Max 0.031482388 RMS 0.004853815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028619225 RMS 0.003789330 Search for a local minimum. Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.43D-02 DEPred=-2.04D-02 R= 7.00D-01 TightC=F SS= 1.41D+00 RLast= 9.59D-01 DXNew= 5.0454D+00 2.8759D+00 Trust test= 7.00D-01 RLast= 9.59D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.01019 0.01048 0.01492 0.01634 Eigenvalues --- 0.02066 0.02109 0.02641 0.02682 0.02742 Eigenvalues --- 0.02763 0.02804 0.02819 0.02826 0.02828 Eigenvalues --- 0.02835 0.02840 0.02848 0.02850 0.02853 Eigenvalues --- 0.02857 0.02860 0.02865 0.02878 0.02908 Eigenvalues --- 0.03294 0.04840 0.06998 0.10137 0.10257 Eigenvalues --- 0.10889 0.13672 0.15202 0.15752 0.15897 Eigenvalues --- 0.15993 0.15996 0.16000 0.16000 0.16003 Eigenvalues --- 0.16026 0.16036 0.16054 0.16082 0.16153 Eigenvalues --- 0.16373 0.19163 0.20817 0.21999 0.22010 Eigenvalues --- 0.22220 0.22456 0.23409 0.23729 0.24092 Eigenvalues --- 0.24862 0.24998 0.25396 0.26089 0.30132 Eigenvalues --- 0.31350 0.31962 0.31985 0.32085 0.32207 Eigenvalues --- 0.32400 0.33176 0.33237 0.33245 0.33267 Eigenvalues --- 0.33286 0.33306 0.33308 0.33339 0.33666 Eigenvalues --- 0.38093 0.43189 0.44806 0.49487 0.50135 Eigenvalues --- 0.50564 0.50741 0.51325 0.51897 0.56041 Eigenvalues --- 0.56239 0.56451 0.56508 0.56670 0.56799 Eigenvalues --- 0.59376 0.63818 0.99812 RFO step: Lambda=-1.00127238D-02 EMin= 1.08990996D-03 Quartic linear search produced a step of -0.02179. Iteration 1 RMS(Cart)= 0.16298758 RMS(Int)= 0.00905713 Iteration 2 RMS(Cart)= 0.02460466 RMS(Int)= 0.00025100 Iteration 3 RMS(Cart)= 0.00033463 RMS(Int)= 0.00008454 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83027 -0.00708 -0.00110 -0.01005 -0.01105 2.81922 R2 4.96855 0.00170 -0.00612 0.10908 0.10273 5.07127 R3 2.67816 -0.02862 -0.00135 -0.07565 -0.07699 2.60117 R4 2.05370 -0.00110 -0.00030 -0.00223 -0.00253 2.05117 R5 3.74253 0.00676 0.00484 0.01969 0.02476 3.76729 R6 2.89235 0.00775 -0.00033 0.01571 0.01537 2.90772 R7 2.06792 -0.00387 -0.00036 -0.00604 -0.00640 2.06152 R8 2.79304 -0.00114 -0.00043 -0.00418 -0.00461 2.78843 R9 2.30626 0.00746 0.00065 0.00572 0.00637 2.31263 R10 2.65852 0.00144 0.00037 -0.00002 0.00034 2.65886 R11 2.66030 -0.00036 0.00055 -0.00235 -0.00180 2.65850 R12 2.63203 -0.00299 -0.00011 -0.00409 -0.00420 2.62783 R13 2.04751 0.00077 0.00010 0.00155 0.00165 2.04916 R14 2.64936 -0.00364 0.00005 -0.00573 -0.00568 2.64368 R15 2.05310 -0.00059 -0.00015 -0.00077 -0.00093 2.05217 R16 2.64922 -0.00382 -0.00001 -0.00600 -0.00601 2.64321 R17 2.05262 -0.00015 -0.00010 0.00013 0.00003 2.05265 R18 2.63456 -0.00249 -0.00013 -0.00380 -0.00393 2.63064 R19 2.05246 -0.00037 -0.00013 -0.00034 -0.00047 2.05199 R20 2.05121 -0.00132 -0.00004 -0.00096 -0.00099 2.05022 R21 2.78058 -0.02288 -0.00087 -0.02207 -0.02294 2.75764 R22 2.72363 -0.00385 -0.00030 -0.00086 -0.00115 2.72247 R23 2.58898 -0.00392 0.00009 -0.01072 -0.01064 2.57834 R24 2.04987 0.00120 -0.00002 0.00302 0.00300 2.05288 R25 2.68991 -0.00123 -0.00020 0.00294 0.00273 2.69264 R26 2.04931 -0.00020 -0.00008 0.00000 -0.00007 2.04924 R27 2.70156 -0.00486 -0.00053 -0.00305 -0.00358 2.69798 R28 2.49705 -0.00161 0.00073 -0.00947 -0.00874 2.48832 R29 2.58992 -0.00190 0.00031 -0.00521 -0.00489 2.58503 R30 2.04740 -0.00019 -0.00003 -0.00013 -0.00017 2.04723 R31 2.06089 -0.00412 -0.00042 -0.00820 -0.00862 2.05227 R32 2.74387 -0.00242 -0.00028 -0.00171 -0.00199 2.74188 R33 2.06403 0.00017 0.00003 -0.00006 -0.00002 2.06401 R34 2.05773 -0.00039 -0.00009 -0.00089 -0.00098 2.05675 R35 2.06482 0.00007 -0.00002 -0.00010 -0.00013 2.06469 A1 2.19282 0.00630 0.00064 0.02142 0.02203 2.21484 A2 2.01741 -0.00404 -0.00095 -0.02452 -0.02528 1.99213 A3 2.03140 0.00203 -0.00087 0.01718 0.01664 2.04804 A4 1.68392 -0.00011 -0.00033 -0.00394 -0.00450 1.67942 A5 2.06137 -0.00165 0.00056 0.00209 0.00269 2.06406 A6 1.93004 -0.00182 0.00166 -0.01113 -0.00954 1.92050 A7 2.01094 0.00003 0.00006 -0.00618 -0.00617 2.00477 A8 1.95720 0.00470 0.00098 0.00484 0.00585 1.96305 A9 1.85939 -0.00151 -0.00279 -0.00274 -0.00569 1.85370 A10 1.98734 -0.00115 0.00231 -0.02072 -0.01840 1.96894 A11 2.12253 0.00465 0.00041 -0.00609 -0.00571 2.11682 A12 1.98889 0.00078 -0.00027 0.01668 0.01637 2.00525 A13 2.17119 -0.00546 -0.00014 -0.01110 -0.01128 2.15991 A14 2.02853 0.00156 0.00097 0.01036 0.01134 2.03986 A15 2.15893 0.00142 -0.00041 -0.00546 -0.00587 2.15306 A16 2.09498 -0.00298 -0.00055 -0.00498 -0.00553 2.08944 A17 2.09414 0.00107 0.00017 0.00258 0.00275 2.09689 A18 2.06513 0.00079 0.00066 0.00307 0.00373 2.06886 A19 2.12391 -0.00185 -0.00083 -0.00565 -0.00647 2.11743 A20 2.09292 0.00003 0.00015 -0.00097 -0.00082 2.09211 A21 2.09009 0.00052 -0.00025 0.00345 0.00321 2.09330 A22 2.10017 -0.00055 0.00009 -0.00249 -0.00239 2.09778 A23 2.09868 0.00058 -0.00007 0.00132 0.00125 2.09993 A24 2.09299 -0.00024 0.00004 -0.00042 -0.00037 2.09262 A25 2.09150 -0.00034 0.00003 -0.00089 -0.00087 2.09063 A26 2.09636 0.00041 -0.00004 -0.00043 -0.00047 2.09589 A27 2.09938 -0.00072 0.00013 -0.00256 -0.00243 2.09695 A28 2.08744 0.00031 -0.00009 0.00299 0.00290 2.09034 A29 2.08926 0.00090 0.00034 0.00248 0.00282 2.09209 A30 2.10672 0.00105 0.00016 0.00228 0.00245 2.10917 A31 2.08704 -0.00195 -0.00051 -0.00481 -0.00532 2.08172 A32 2.10987 -0.01187 -0.00321 -0.03407 -0.03738 2.07249 A33 2.13731 0.00550 0.00294 0.02277 0.02569 2.16301 A34 2.03011 0.00648 0.00024 0.01318 0.01340 2.04351 A35 2.12895 -0.00231 0.00005 -0.01045 -0.01039 2.11856 A36 2.07597 -0.00066 -0.00020 -0.00448 -0.00468 2.07129 A37 2.07758 0.00297 0.00012 0.01486 0.01498 2.09257 A38 2.08082 0.00227 -0.00013 0.00774 0.00759 2.08842 A39 2.13614 -0.00173 -0.00008 -0.00488 -0.00496 2.13119 A40 2.06620 -0.00054 0.00021 -0.00287 -0.00266 2.06354 A41 2.10557 -0.00193 0.00008 -0.00122 -0.00121 2.10436 A42 2.02909 -0.00187 0.00046 -0.01225 -0.01187 2.01722 A43 2.14581 0.00387 -0.00057 0.01503 0.01439 2.16020 A44 2.09331 -0.00246 0.00001 -0.00583 -0.00581 2.08750 A45 2.09148 0.00146 -0.00009 0.00410 0.00400 2.09548 A46 2.09747 0.00101 0.00009 0.00203 0.00210 2.09958 A47 2.12644 -0.00202 -0.00024 -0.00287 -0.00309 2.12334 A48 2.08081 0.00228 0.00079 0.00475 0.00552 2.08633 A49 2.07435 -0.00021 -0.00059 -0.00153 -0.00213 2.07223 A50 2.13498 -0.00183 -0.00139 0.00415 0.00276 2.13774 A51 1.95760 -0.00148 -0.00006 -0.00634 -0.00640 1.95120 A52 1.82999 -0.00026 0.00022 -0.00359 -0.00338 1.82661 A53 1.89408 0.00142 0.00054 0.00398 0.00453 1.89861 A54 1.91700 0.00008 -0.00017 -0.00033 -0.00052 1.91648 A55 1.93270 0.00032 -0.00023 0.00435 0.00412 1.93683 A56 1.93004 -0.00011 -0.00029 0.00157 0.00129 1.93132 D1 -2.57647 0.00367 0.00010 0.01614 0.01617 -2.56030 D2 -0.29205 0.00033 0.00588 -0.02959 -0.02379 -0.31584 D3 0.73205 -0.00040 -0.00306 0.02357 0.02045 0.75250 D4 3.01647 -0.00374 0.00271 -0.02216 -0.01951 2.99696 D5 -3.00758 -0.00210 -0.00091 -0.14961 -0.15043 3.12518 D6 0.25477 -0.00367 -0.00060 -0.16967 -0.17008 0.08469 D7 -2.02765 0.00168 0.00305 -0.16950 -0.16666 -2.19431 D8 1.23470 0.00011 0.00335 -0.18957 -0.18631 1.04839 D9 -0.03671 0.00189 0.00232 -0.15943 -0.15715 -0.19386 D10 -3.05754 0.00031 0.00262 -0.17950 -0.17680 3.04884 D11 -2.93216 -0.00399 0.00573 -0.14216 -0.13659 -3.06875 D12 0.24453 -0.00299 0.00578 -0.12660 -0.12087 0.12367 D13 -1.05865 -0.00206 0.00204 -0.08929 -0.08721 -1.14586 D14 2.11804 -0.00106 0.00210 -0.07373 -0.07148 2.04656 D15 1.05431 -0.00133 0.00085 -0.10459 -0.10379 0.95053 D16 -2.05218 -0.00032 0.00091 -0.08903 -0.08806 -2.14024 D17 -3.09995 -0.00077 0.00001 0.00124 0.00118 -3.09876 D18 -0.00017 -0.00106 0.00039 -0.00104 -0.00073 -0.00090 D19 0.00277 -0.00173 -0.00006 -0.01541 -0.01539 -0.01263 D20 3.10254 -0.00202 0.00033 -0.01770 -0.01730 3.08524 D21 3.10668 0.00008 -0.00001 -0.00060 -0.00061 3.10607 D22 -0.03033 -0.00005 0.00006 -0.00171 -0.00167 -0.03199 D23 0.00527 0.00025 -0.00037 0.00163 0.00125 0.00652 D24 -3.13174 0.00012 -0.00031 0.00052 0.00020 -3.13154 D25 -3.09786 -0.00005 0.00006 0.00045 0.00049 -3.09736 D26 0.06263 -0.00024 0.00052 0.00304 0.00356 0.06619 D27 0.00041 -0.00024 0.00048 -0.00157 -0.00109 -0.00068 D28 -3.12229 -0.00043 0.00094 0.00102 0.00198 -3.12032 D29 -0.00706 -0.00009 0.00003 -0.00074 -0.00071 -0.00777 D30 3.13670 -0.00006 -0.00002 -0.00055 -0.00057 3.13612 D31 3.12979 0.00005 -0.00002 0.00044 0.00040 3.13019 D32 -0.00964 0.00008 -0.00008 0.00062 0.00054 -0.00910 D33 0.00322 -0.00008 0.00021 -0.00022 -0.00001 0.00321 D34 -3.13411 -0.00010 0.00001 -0.00153 -0.00151 -3.13562 D35 -3.14055 -0.00011 0.00027 -0.00040 -0.00014 -3.14069 D36 0.00531 -0.00013 0.00007 -0.00171 -0.00164 0.00367 D37 0.00248 0.00009 -0.00011 0.00026 0.00016 0.00264 D38 -3.13930 0.00006 -0.00023 -0.00128 -0.00150 -3.14080 D39 3.13981 0.00011 0.00009 0.00157 0.00166 3.14147 D40 -0.00197 0.00008 -0.00003 0.00003 0.00000 -0.00197 D41 -0.00426 0.00007 -0.00024 0.00063 0.00039 -0.00387 D42 3.11866 0.00029 -0.00068 -0.00186 -0.00254 3.11611 D43 3.13753 0.00011 -0.00012 0.00216 0.00204 3.13957 D44 -0.02275 0.00032 -0.00057 -0.00032 -0.00089 -0.02363 D45 -3.07249 -0.00094 0.00040 -0.01085 -0.01013 -3.08263 D46 0.10932 -0.00135 0.00094 -0.00917 -0.00802 0.10130 D47 -0.04455 0.00057 0.00036 0.00893 0.00931 -0.03524 D48 3.13727 0.00016 0.00090 0.01061 0.01142 -3.13450 D49 3.06851 0.00019 -0.00154 0.00773 0.00659 3.07510 D50 -0.01198 -0.00068 -0.00084 0.00108 0.00052 -0.01147 D51 0.04251 -0.00012 -0.00101 -0.00835 -0.00944 0.03307 D52 -3.03798 -0.00099 -0.00032 -0.01499 -0.01551 -3.05349 D53 0.01108 -0.00043 0.00030 -0.00091 -0.00056 0.01053 D54 -3.12498 -0.00018 0.00021 0.00343 0.00358 -3.12140 D55 3.11242 -0.00011 -0.00024 -0.00302 -0.00315 3.10927 D56 -0.02364 0.00014 -0.00033 0.00131 0.00099 -0.02265 D57 0.02639 -0.00024 -0.00037 -0.00823 -0.00863 0.01776 D58 3.09119 0.00096 -0.00079 0.01446 0.01345 3.10464 D59 -3.12051 -0.00049 -0.00028 -0.01240 -0.01261 -3.13312 D60 -0.05571 0.00072 -0.00070 0.01029 0.00947 -0.04625 D61 -0.02851 0.00075 -0.00026 0.00886 0.00853 -0.01998 D62 3.06696 0.00103 0.00008 0.01647 0.01658 3.08354 D63 -3.08802 -0.00026 0.00012 -0.01410 -0.01418 -3.10219 D64 0.00745 0.00002 0.00047 -0.00649 -0.00613 0.00132 D65 2.63730 0.00611 -0.00843 0.24264 0.23421 2.87150 D66 -0.58304 0.00707 -0.00881 0.26508 0.25627 -0.32676 D67 -0.00764 -0.00029 0.00098 0.00025 0.00124 -0.00641 D68 3.07307 0.00067 0.00035 0.00709 0.00752 3.08059 D69 -3.10295 -0.00058 0.00063 -0.00744 -0.00688 -3.10983 D70 -0.02224 0.00037 0.00001 -0.00060 -0.00060 -0.02284 D71 1.01673 0.00106 0.00003 0.01821 0.01821 1.03494 D72 3.09625 0.00021 -0.00007 0.01224 0.01218 3.10843 D73 -1.12410 0.00063 -0.00002 0.01410 0.01408 -1.11003 Item Value Threshold Converged? Maximum Force 0.028619 0.000450 NO RMS Force 0.003789 0.000300 NO Maximum Displacement 0.793952 0.001800 NO RMS Displacement 0.172489 0.001200 NO Predicted change in Energy=-6.989934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354245 -0.249657 -0.193718 2 6 0 0.708158 0.167756 1.194149 3 35 0 2.643627 -0.309873 1.205147 4 6 0 0.474222 1.678827 1.366028 5 6 0 0.831228 2.371853 2.618855 6 6 0 0.528578 3.743798 2.695309 7 6 0 0.796936 4.454224 3.860217 8 6 0 1.360477 3.800120 4.960992 9 6 0 1.659063 2.435258 4.894431 10 6 0 1.399219 1.720114 3.728704 11 1 0 1.657989 0.667479 3.683268 12 1 0 2.095757 1.930163 5.750751 13 1 0 1.565149 4.353369 5.873072 14 1 0 0.566691 5.514144 3.913805 15 1 0 0.082506 4.224781 1.831866 16 8 0 -0.071950 2.226671 0.417749 17 1 0 0.243818 -0.424634 1.983800 18 6 0 -0.181011 -1.456702 -0.582617 19 6 0 -0.479245 -1.669647 -1.995135 20 6 0 -1.073037 -2.818256 -2.430673 21 6 0 -1.423913 -3.830572 -1.491312 22 6 0 -1.179174 -3.643831 -0.097184 23 6 0 -0.581303 -2.492114 0.335654 24 1 0 -0.453927 -2.339453 1.403315 25 1 0 -1.497923 -4.395215 0.615178 26 8 0 -2.031372 -4.885674 -1.992922 27 6 0 -2.163180 -6.130813 -1.259791 28 1 0 -2.703258 -5.993140 -0.320470 29 1 0 -2.733161 -6.780748 -1.921074 30 1 0 -1.166433 -6.541141 -1.081262 31 1 0 -1.283230 -2.996573 -3.479466 32 1 0 -0.182752 -0.908285 -2.711056 33 1 0 0.705167 0.429185 -0.964553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491866 0.000000 3 Br 2.683602 1.993563 0.000000 4 C 2.483194 1.538701 2.947393 0.000000 5 C 3.874325 2.627352 3.531999 1.475573 0.000000 6 C 4.931993 3.882500 4.808978 2.456431 1.407010 7 C 6.225501 5.048723 5.758150 3.745391 2.424546 8 C 6.632062 5.273395 5.713571 4.267213 2.793861 9 C 5.899201 4.442732 4.702757 3.798113 2.422308 10 C 4.511914 3.051451 3.469545 2.537630 1.406820 11 H 4.191886 2.710648 2.840384 2.791725 2.172878 12 H 6.566673 5.078792 5.097101 4.681703 3.406302 13 H 7.711036 6.336096 6.685691 5.353200 3.880074 14 H 7.080839 6.000034 6.750531 4.605364 3.408940 15 H 4.919088 4.154223 5.245493 2.617695 2.147854 16 O 2.586066 2.334630 3.798475 1.223794 2.383627 17 H 2.187327 1.090911 2.525580 2.204376 2.927231 18 C 1.376481 2.566395 3.534105 3.749411 5.092336 19 C 2.440528 3.867494 4.673663 4.839296 6.272158 20 C 3.693075 5.022774 5.772761 6.085450 7.487402 21 C 4.203397 5.267262 6.017566 6.490052 7.774909 22 C 3.725737 4.444970 5.236903 5.762412 6.899786 23 C 2.486785 3.078089 3.989783 4.424088 5.555757 24 H 2.751528 2.771334 3.708545 4.124248 5.032451 25 H 4.611995 5.101245 5.847266 6.430172 7.431882 26 O 5.515520 6.572640 7.281567 7.788017 9.062818 27 C 6.485517 7.344275 7.941326 8.651085 9.813547 28 H 6.507841 7.203365 7.950862 8.473472 9.544912 29 H 7.427717 8.356374 8.975262 9.625837 10.820625 30 H 6.533220 7.328089 7.653295 8.732059 9.855099 31 H 4.585085 5.985088 6.677137 6.958937 8.395263 32 H 2.656905 4.147555 4.866535 4.873128 6.339985 33 H 1.085430 2.174477 3.001905 2.654533 4.078071 6 7 8 9 10 6 C 0.000000 7 C 1.390587 0.000000 8 C 2.414239 1.398977 0.000000 9 C 2.797572 2.426744 1.398726 0.000000 10 C 2.433356 2.802748 2.417946 1.392073 0.000000 11 H 3.422773 3.887437 3.396254 2.142886 1.084927 12 H 3.883433 3.410563 2.158957 1.085867 2.148943 13 H 3.397680 2.156828 1.086215 2.155391 3.399982 14 H 2.149490 1.085963 2.159763 3.410931 3.888706 15 H 1.084370 2.162698 3.406608 3.881653 3.406624 16 O 2.801712 4.191365 5.016837 4.804227 3.658328 17 H 4.238297 5.256437 5.287641 4.318989 2.996596 18 C 6.188176 7.458834 7.793714 6.966439 5.583617 19 C 7.233351 8.568289 9.038287 8.299923 6.912412 20 C 8.479471 9.795972 10.215753 9.419178 8.040323 21 C 8.871928 10.109841 10.373646 9.462720 8.125808 22 C 8.080316 9.227379 9.351331 8.362244 7.075128 23 C 6.759173 7.910354 8.047141 7.076770 5.760046 24 H 6.296071 7.331785 7.324172 6.280961 5.032064 25 H 8.641596 9.700991 9.706703 8.656438 7.448807 26 O 10.148923 11.379466 11.632050 10.707519 9.388418 27 C 10.972526 12.125171 12.236737 11.218803 9.960564 28 H 10.693347 11.784605 11.845495 10.828800 9.629145 29 H 11.946380 13.119051 13.269343 12.275075 11.011867 30 H 11.086728 12.213562 12.240744 11.147559 9.897812 31 H 9.318964 10.663602 11.154621 10.405960 9.022216 32 H 7.167751 8.538028 9.132960 8.509700 7.133136 33 H 4.940894 6.283929 6.848702 6.265934 4.916795 11 12 13 14 15 11 H 0.000000 12 H 2.461808 0.000000 13 H 4.288315 2.483634 0.000000 14 H 4.973354 4.307823 2.486573 0.000000 15 H 4.308623 4.967506 4.306520 2.496270 0.000000 16 O 4.010908 5.764355 6.079760 4.841255 2.452759 17 H 2.465923 4.812968 6.300925 6.252859 4.654692 18 C 5.108017 7.534326 8.859002 8.328839 6.178868 19 C 6.501860 8.921211 10.117556 9.360364 7.050232 20 C 7.549114 9.976194 11.284698 10.600472 8.313175 21 C 7.517104 9.900587 11.408134 10.977318 8.843162 22 C 6.397554 8.717392 10.350385 10.149118 8.199276 23 C 5.118982 7.486419 9.062610 8.844277 6.913463 24 H 4.324351 6.605354 8.297545 8.308021 6.600044 25 H 6.708489 8.905001 10.656715 10.646078 8.847735 26 O 8.756027 11.110954 12.655779 12.239100 10.104349 27 C 9.233197 11.500677 13.217270 13.031627 11.038105 28 H 8.911466 11.075604 12.791775 12.690124 10.807356 29 H 10.303733 12.572005 14.254568 14.003542 11.963870 30 H 9.090781 11.361394 13.210399 13.163750 11.222800 31 H 8.566259 10.994871 12.231307 11.424315 9.067713 32 H 6.838036 9.211437 10.218973 9.257324 6.859800 33 H 4.750462 7.020113 7.930442 7.048004 4.755440 16 17 18 19 20 16 O 0.000000 17 H 3.095423 0.000000 18 C 3.818359 2.798596 0.000000 19 C 4.600999 4.231407 1.459280 0.000000 20 C 5.879368 5.191446 2.462692 1.364399 0.000000 21 C 6.493267 5.143748 2.829451 2.411604 1.424885 22 C 5.996157 4.088843 2.452653 2.826574 2.477501 23 C 4.746906 2.769781 1.440671 2.473751 2.828557 24 H 4.686869 2.119043 2.190356 3.463921 3.913057 25 H 6.776559 4.546681 3.435670 3.908985 3.456087 26 O 7.761193 6.394661 4.143748 3.570985 2.320398 27 C 8.776954 6.991066 5.121999 4.824766 3.678642 28 H 8.662220 6.708441 5.197088 5.142308 4.146139 29 H 9.679139 8.031851 6.053957 5.586499 4.326320 30 H 8.962112 6.985347 5.203001 5.003883 3.960998 31 H 6.628556 6.228485 3.460899 2.147175 1.084409 32 H 4.430536 4.738940 2.197958 1.086335 2.125844 33 H 2.397003 3.103971 2.118433 2.621074 3.982134 21 22 23 24 25 21 C 0.000000 22 C 1.427712 0.000000 23 C 2.416457 1.367936 0.000000 24 H 3.397525 2.116337 1.086016 0.000000 25 H 2.182109 1.083346 2.130755 2.436646 0.000000 26 O 1.316761 2.421206 3.640617 4.528355 2.706900 27 C 2.427184 2.916333 4.276436 4.938430 2.640147 28 H 2.772056 2.809260 4.146128 4.623889 2.209442 29 H 3.256126 3.947365 5.302423 5.997630 3.694476 30 H 2.753474 3.059898 4.329509 4.933049 2.755503 31 H 2.160579 3.445229 3.911818 4.996108 4.332251 32 H 3.401179 3.912595 3.456848 4.364611 4.995217 33 H 4.791241 4.570835 3.446670 3.823043 5.533895 26 27 28 29 30 26 O 0.000000 27 C 1.450939 0.000000 28 H 2.115422 1.092228 0.000000 29 H 2.022121 1.088388 1.784139 0.000000 30 H 2.078417 1.092588 1.800261 1.793692 0.000000 31 H 2.517584 3.940143 4.579863 4.341758 4.281236 32 H 4.444405 5.770880 6.158215 6.450928 5.945833 33 H 6.065799 7.165762 7.299210 8.044884 7.218169 31 32 33 31 H 0.000000 32 H 2.482429 0.000000 33 H 4.691943 2.372235 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.570060 0.438332 -0.880535 2 6 0 0.617849 0.012496 -0.084796 3 35 0 0.846185 -1.839221 -0.787149 4 6 0 1.820350 0.916535 -0.407760 5 6 0 3.151442 0.658088 0.174233 6 6 0 4.172279 1.573465 -0.141443 7 6 0 5.442006 1.418935 0.404125 8 6 0 5.701077 0.355924 1.275920 9 6 0 4.689890 -0.554962 1.598754 10 6 0 3.418652 -0.409667 1.050384 11 1 0 2.650753 -1.137339 1.290993 12 1 0 4.893836 -1.378627 2.276315 13 1 0 6.691215 0.237978 1.706710 14 1 0 6.228801 2.124488 0.154195 15 1 0 3.942734 2.394690 -0.811337 16 8 0 1.566256 1.875049 -1.124948 17 1 0 0.440044 -0.088041 0.986822 18 6 0 -1.889344 0.378863 -0.492398 19 6 0 -2.913637 0.866000 -1.410559 20 6 0 -4.230550 0.895702 -1.054970 21 6 0 -4.620522 0.455401 0.242858 22 6 0 -3.643155 0.004269 1.180724 23 6 0 -2.324021 -0.026625 0.819916 24 1 0 -1.586467 -0.317315 1.562173 25 1 0 -3.942354 -0.277676 2.183034 26 8 0 -5.904373 0.559091 0.516418 27 6 0 -6.520766 -0.129038 1.635240 28 1 0 -6.069981 0.159900 2.587222 29 1 0 -7.562927 0.183824 1.610651 30 1 0 -6.437915 -1.206539 1.474384 31 1 0 -5.003420 1.237992 -1.734273 32 1 0 -2.615417 1.172305 -2.409240 33 1 0 -0.349377 0.671694 -1.917357 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6849740 0.1222698 0.1175753 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1664.8243752095 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.66D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.010694 0.001066 -0.000019 Ang= 1.23 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3340.01573907 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0070 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 0.013609268 -0.004803813 0.004412493 2 6 -0.002717244 -0.002643145 -0.004329032 3 35 0.002319572 0.000518000 0.000523644 4 6 0.001388296 0.001966072 0.002332220 5 6 -0.002447995 -0.001324748 -0.001582977 6 6 0.000727534 0.000784856 0.001335817 7 6 0.000011058 -0.000276309 -0.000696028 8 6 -0.000196759 -0.000616943 -0.000266555 9 6 -0.000062124 -0.000074208 -0.000006626 10 6 -0.000012261 0.000726268 -0.000009305 11 1 -0.000046994 0.000032984 0.000481150 12 1 0.000052887 0.000233873 -0.000098714 13 1 0.000142089 -0.000025240 -0.000089030 14 1 -0.000030766 -0.000266155 0.000100054 15 1 -0.000058432 0.000589234 0.000111187 16 8 -0.000053048 0.001382949 -0.000604805 17 1 0.000656050 0.001720827 -0.000316455 18 6 -0.014334256 -0.004796760 -0.011029887 19 6 0.009433289 -0.000069400 0.008915299 20 6 -0.001366073 -0.000206768 0.000968457 21 6 -0.004750873 0.000432224 0.002473639 22 6 0.002061360 -0.001348848 -0.001835449 23 6 -0.003344293 0.004412035 0.001127067 24 1 0.001957308 -0.001311946 -0.000955552 25 1 0.001311317 -0.000197625 0.000032959 26 8 0.004261875 -0.001744263 -0.002186948 27 6 -0.000757107 0.002440519 0.000007150 28 1 -0.000718145 0.001105397 -0.000254552 29 1 0.000445392 -0.000170586 -0.000077027 30 1 -0.000154037 -0.000707433 0.000667119 31 1 -0.000601824 0.000169178 0.000073875 32 1 -0.000890370 0.000736775 0.000661448 33 1 -0.005834692 0.003332996 0.000115366 ------------------------------------------------------------------- Cartesian Forces: Max 0.014334256 RMS 0.003149670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011042903 RMS 0.001513575 Search for a local minimum. Step number 14 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -6.41D-03 DEPred=-6.99D-03 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 6.20D-01 DXNew= 5.0454D+00 1.8599D+00 Trust test= 9.17D-01 RLast= 6.20D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00317 0.00827 0.01058 0.01480 0.01623 Eigenvalues --- 0.01972 0.02076 0.02161 0.02662 0.02717 Eigenvalues --- 0.02764 0.02800 0.02818 0.02822 0.02828 Eigenvalues --- 0.02833 0.02840 0.02848 0.02850 0.02853 Eigenvalues --- 0.02857 0.02860 0.02866 0.02882 0.02921 Eigenvalues --- 0.03025 0.04886 0.06964 0.09686 0.10254 Eigenvalues --- 0.10901 0.13606 0.15005 0.15360 0.15821 Eigenvalues --- 0.15946 0.15994 0.16000 0.16000 0.16002 Eigenvalues --- 0.16023 0.16034 0.16039 0.16084 0.16135 Eigenvalues --- 0.16248 0.18846 0.20263 0.22001 0.22010 Eigenvalues --- 0.22243 0.22573 0.22764 0.23747 0.23887 Eigenvalues --- 0.24800 0.24897 0.25317 0.26075 0.30250 Eigenvalues --- 0.30914 0.31962 0.31979 0.32085 0.32202 Eigenvalues --- 0.32387 0.33190 0.33236 0.33245 0.33266 Eigenvalues --- 0.33287 0.33305 0.33308 0.33338 0.33649 Eigenvalues --- 0.39195 0.43001 0.45738 0.46726 0.50149 Eigenvalues --- 0.50341 0.50658 0.50715 0.51739 0.53902 Eigenvalues --- 0.56205 0.56386 0.56516 0.56670 0.56792 Eigenvalues --- 0.56829 0.62821 0.99463 RFO step: Lambda=-7.57436278D-03 EMin= 3.17149452D-03 Quartic linear search produced a step of 0.26139. Iteration 1 RMS(Cart)= 0.10101060 RMS(Int)= 0.01945724 Iteration 2 RMS(Cart)= 0.05574345 RMS(Int)= 0.00291121 Iteration 3 RMS(Cart)= 0.00419988 RMS(Int)= 0.00069624 Iteration 4 RMS(Cart)= 0.00001814 RMS(Int)= 0.00069620 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81922 -0.00292 -0.00289 0.01374 0.01094 2.83015 R2 5.07127 0.00111 0.02685 -0.02333 0.00356 5.07483 R3 2.60117 0.00440 -0.02012 -0.01440 -0.03453 2.56664 R4 2.05117 0.00012 -0.00066 -0.00057 -0.00123 2.04993 R5 3.76729 0.00117 0.00647 0.00253 0.00889 3.77618 R6 2.90772 0.00328 0.00402 0.02855 0.03257 2.94029 R7 2.06152 -0.00144 -0.00167 -0.01097 -0.01264 2.04888 R8 2.78843 -0.00118 -0.00121 -0.00560 -0.00681 2.78162 R9 2.31263 0.00111 0.00167 0.00215 0.00381 2.31645 R10 2.65886 0.00098 0.00009 0.00364 0.00373 2.66260 R11 2.65850 0.00021 -0.00047 -0.00002 -0.00049 2.65801 R12 2.62783 -0.00090 -0.00110 -0.00171 -0.00281 2.62502 R13 2.04916 0.00020 0.00043 0.00236 0.00279 2.05196 R14 2.64368 -0.00038 -0.00148 0.00184 0.00035 2.64404 R15 2.05217 -0.00025 -0.00024 -0.00356 -0.00380 2.04837 R16 2.64321 -0.00089 -0.00157 -0.00053 -0.00210 2.64111 R17 2.05265 -0.00006 0.00001 -0.00228 -0.00228 2.05037 R18 2.63064 -0.00053 -0.00103 -0.00046 -0.00148 2.62915 R19 2.05199 -0.00017 -0.00012 -0.00285 -0.00297 2.04902 R20 2.05022 -0.00006 -0.00026 -0.00241 -0.00267 2.04755 R21 2.75764 -0.01104 -0.00600 -0.04663 -0.05254 2.70510 R22 2.72247 -0.00178 -0.00030 -0.00647 -0.00659 2.71588 R23 2.57834 0.00022 -0.00278 -0.00041 -0.00329 2.57505 R24 2.05288 -0.00016 0.00079 -0.00055 0.00023 2.05311 R25 2.69264 -0.00103 0.00071 0.00321 0.00374 2.69639 R26 2.04924 0.00002 -0.00002 -0.00198 -0.00200 2.04724 R27 2.69798 -0.00121 -0.00094 -0.00656 -0.00758 2.69040 R28 2.48832 -0.00146 -0.00228 -0.00481 -0.00709 2.48122 R29 2.58503 0.00012 -0.00128 0.00617 0.00499 2.59002 R30 2.04723 -0.00023 -0.00004 -0.00244 -0.00248 2.04475 R31 2.05227 -0.00089 -0.00225 -0.01137 -0.01362 2.03865 R32 2.74188 -0.00201 -0.00052 -0.00949 -0.01001 2.73187 R33 2.06401 0.00028 -0.00001 0.00054 0.00053 2.06455 R34 2.05675 -0.00008 -0.00026 -0.00282 -0.00308 2.05368 R35 2.06469 0.00023 -0.00003 0.00010 0.00007 2.06476 A1 2.21484 0.00241 0.00576 0.02780 0.02984 2.24468 A2 1.99213 -0.00135 -0.00661 -0.00443 -0.01513 1.97700 A3 2.04804 0.00292 0.00435 0.05555 0.05793 2.10597 A4 1.67942 0.00047 -0.00118 0.06409 0.06141 1.74083 A5 2.06406 -0.00042 0.00070 0.00185 -0.00256 2.06150 A6 1.92050 0.00186 -0.00249 0.02601 0.02325 1.94374 A7 2.00477 -0.00052 -0.00161 0.01437 0.01285 2.01762 A8 1.96305 -0.00107 0.00153 0.00756 0.00851 1.97156 A9 1.85370 0.00023 -0.00149 0.02214 0.02082 1.87452 A10 1.96894 -0.00139 -0.00481 -0.04831 -0.05312 1.91582 A11 2.11682 -0.00091 -0.00149 -0.01666 -0.01818 2.09864 A12 2.00525 0.00153 0.00428 0.02511 0.02936 2.03461 A13 2.15991 -0.00063 -0.00295 -0.00771 -0.01069 2.14922 A14 2.03986 0.00161 0.00296 0.00923 0.01218 2.05204 A15 2.15306 -0.00073 -0.00153 -0.01154 -0.01309 2.13997 A16 2.08944 -0.00087 -0.00145 0.00271 0.00126 2.09070 A17 2.09689 0.00009 0.00072 -0.00365 -0.00293 2.09396 A18 2.06886 0.00054 0.00097 0.00236 0.00333 2.07219 A19 2.11743 -0.00063 -0.00169 0.00130 -0.00040 2.11704 A20 2.09211 0.00022 -0.00021 0.00008 -0.00013 2.09198 A21 2.09330 -0.00003 0.00084 0.00062 0.00146 2.09476 A22 2.09778 -0.00019 -0.00062 -0.00070 -0.00133 2.09645 A23 2.09993 0.00015 0.00033 0.00370 0.00402 2.10395 A24 2.09262 -0.00004 -0.00010 -0.00087 -0.00097 2.09165 A25 2.09063 -0.00011 -0.00023 -0.00282 -0.00305 2.08758 A26 2.09589 -0.00007 -0.00012 -0.00348 -0.00360 2.09229 A27 2.09695 -0.00012 -0.00063 0.00001 -0.00062 2.09633 A28 2.09034 0.00019 0.00076 0.00347 0.00422 2.09457 A29 2.09209 0.00049 0.00074 0.00066 0.00140 2.09348 A30 2.10917 0.00020 0.00064 0.00254 0.00316 2.11233 A31 2.08172 -0.00069 -0.00139 -0.00302 -0.00442 2.07730 A32 2.07249 -0.00273 -0.00977 -0.01539 -0.02648 2.04601 A33 2.16301 0.00050 0.00672 -0.00094 0.00449 2.16750 A34 2.04351 0.00234 0.00350 0.02298 0.02607 2.06958 A35 2.11856 0.00027 -0.00272 -0.01214 -0.01480 2.10375 A36 2.07129 -0.00070 -0.00122 0.00052 -0.00108 2.07021 A37 2.09257 0.00047 0.00392 0.01311 0.01665 2.10922 A38 2.08842 0.00005 0.00199 0.00611 0.00813 2.09654 A39 2.13119 0.00008 -0.00130 -0.00376 -0.00508 2.12611 A40 2.06354 -0.00013 -0.00070 -0.00230 -0.00302 2.06052 A41 2.10436 -0.00096 -0.00032 0.00021 -0.00092 2.10345 A42 2.01722 -0.00077 -0.00310 -0.00655 -0.01054 2.00668 A43 2.16020 0.00179 0.00376 0.00983 0.01268 2.17289 A44 2.08750 -0.00078 -0.00152 -0.00960 -0.01087 2.07663 A45 2.09548 0.00079 0.00104 0.00587 0.00664 2.10211 A46 2.09958 0.00000 0.00055 0.00452 0.00480 2.10438 A47 2.12334 -0.00090 -0.00081 -0.00641 -0.00735 2.11599 A48 2.08633 0.00071 0.00144 0.00738 0.00782 2.09415 A49 2.07223 0.00026 -0.00056 0.00226 0.00070 2.07292 A50 2.13774 -0.00245 0.00072 -0.01918 -0.01845 2.11929 A51 1.95120 -0.00223 -0.00167 -0.02684 -0.02852 1.92268 A52 1.82661 0.00016 -0.00088 -0.00260 -0.00358 1.82302 A53 1.89861 0.00190 0.00118 0.02557 0.02678 1.92539 A54 1.91648 0.00029 -0.00013 0.00179 0.00150 1.91798 A55 1.93683 0.00024 0.00108 0.00270 0.00387 1.94070 A56 1.93132 -0.00037 0.00034 -0.00084 -0.00057 1.93075 D1 -2.56030 0.00232 0.00423 0.07654 0.08092 -2.47938 D2 -0.31584 0.00162 -0.00622 0.04471 0.03854 -0.27730 D3 0.75250 -0.00208 0.00535 -0.09939 -0.09382 0.65868 D4 2.99696 -0.00278 -0.00510 -0.13121 -0.13620 2.86076 D5 3.12518 -0.00013 -0.03932 0.12556 0.08547 -3.07254 D6 0.08469 -0.00157 -0.04446 0.04404 -0.00027 0.08443 D7 -2.19431 0.00163 -0.04356 0.17040 0.12604 -2.06827 D8 1.04839 0.00019 -0.04870 0.08888 0.04030 1.08869 D9 -0.19386 0.00436 -0.04108 0.30749 0.26660 0.07274 D10 3.04884 0.00292 -0.04621 0.22597 0.18086 -3.05348 D11 -3.06875 -0.00148 -0.03570 0.03169 -0.00411 -3.07286 D12 0.12367 -0.00125 -0.03159 0.01636 -0.01539 0.10827 D13 -1.14586 0.00025 -0.02279 0.03033 0.00768 -1.13818 D14 2.04656 0.00048 -0.01868 0.01501 -0.00361 2.04295 D15 0.95053 -0.00122 -0.02713 0.02979 0.00272 0.95325 D16 -2.14024 -0.00099 -0.02302 0.01447 -0.00857 -2.14881 D17 -3.09876 -0.00028 0.00031 -0.02044 -0.02007 -3.11883 D18 -0.00090 -0.00008 -0.00019 -0.00952 -0.00966 -0.01056 D19 -0.01263 -0.00046 -0.00402 -0.00278 -0.00685 -0.01947 D20 3.08524 -0.00026 -0.00452 0.00814 0.00356 3.08880 D21 3.10607 0.00015 -0.00016 0.00998 0.00989 3.11595 D22 -0.03199 0.00013 -0.00044 0.00941 0.00903 -0.02296 D23 0.00652 -0.00004 0.00033 -0.00013 0.00018 0.00670 D24 -3.13154 -0.00007 0.00005 -0.00071 -0.00068 -3.13222 D25 -3.09736 -0.00024 0.00013 -0.01431 -0.01411 -3.11148 D26 0.06619 -0.00025 0.00093 -0.02399 -0.02303 0.04316 D27 -0.00068 0.00002 -0.00028 -0.00295 -0.00324 -0.00392 D28 -3.12032 0.00001 0.00052 -0.01263 -0.01215 -3.13246 D29 -0.00777 0.00003 -0.00019 0.00316 0.00299 -0.00478 D30 3.13612 0.00004 -0.00015 0.00420 0.00405 3.14018 D31 3.13019 0.00006 0.00010 0.00375 0.00387 3.13407 D32 -0.00910 0.00007 0.00014 0.00479 0.00494 -0.00416 D33 0.00321 -0.00000 -0.00000 -0.00311 -0.00312 0.00009 D34 -3.13562 -0.00009 -0.00040 -0.00467 -0.00508 -3.14070 D35 -3.14069 -0.00001 -0.00004 -0.00415 -0.00418 3.13831 D36 0.00367 -0.00010 -0.00043 -0.00571 -0.00614 -0.00247 D37 0.00264 -0.00002 0.00004 0.00003 0.00006 0.00270 D38 -3.14080 -0.00008 -0.00039 -0.00061 -0.00100 3.14138 D39 3.14147 0.00007 0.00043 0.00159 0.00201 -3.13970 D40 -0.00197 0.00001 0.00000 0.00095 0.00095 -0.00102 D41 -0.00387 0.00001 0.00010 0.00300 0.00312 -0.00075 D42 3.11611 0.00003 -0.00066 0.01260 0.01194 3.12806 D43 3.13957 0.00007 0.00053 0.00364 0.00418 -3.13944 D44 -0.02363 0.00009 -0.00023 0.01324 0.01301 -0.01063 D45 -3.08263 -0.00027 -0.00265 -0.04349 -0.04579 -3.12842 D46 0.10130 -0.00139 -0.00210 -0.08464 -0.08640 0.01490 D47 -0.03524 0.00099 0.00243 0.03126 0.03394 -0.00130 D48 -3.13450 -0.00013 0.00299 -0.00989 -0.00668 -3.14117 D49 3.07510 0.00097 0.00172 0.07078 0.07372 -3.13437 D50 -0.01147 -0.00075 0.00014 0.00130 0.00222 -0.00925 D51 0.03307 -0.00018 -0.00247 -0.00747 -0.01028 0.02279 D52 -3.05349 -0.00190 -0.00405 -0.07695 -0.08178 -3.13528 D53 0.01053 -0.00086 -0.00015 -0.01836 -0.01852 -0.00799 D54 -3.12140 -0.00073 0.00094 -0.02346 -0.02283 3.13896 D55 3.10927 0.00024 -0.00082 0.02297 0.02257 3.13184 D56 -0.02265 0.00037 0.00026 0.01788 0.01826 -0.00440 D57 0.01776 -0.00011 -0.00226 -0.01851 -0.02081 -0.00304 D58 3.10464 0.00112 0.00352 0.05000 0.05279 -3.12576 D59 -3.13312 -0.00024 -0.00330 -0.01363 -0.01667 3.13339 D60 -0.04625 0.00099 0.00247 0.05489 0.05692 0.01068 D61 -0.01998 0.00094 0.00223 0.04189 0.04390 0.02392 D62 3.08354 0.00141 0.00433 0.06569 0.07005 -3.12959 D63 -3.10219 -0.00030 -0.00371 -0.03189 -0.03624 -3.13843 D64 0.00132 0.00016 -0.00160 -0.00809 -0.01009 -0.00877 D65 2.87150 0.00401 0.06122 0.21912 0.28032 -3.13136 D66 -0.32676 0.00518 0.06699 0.28973 0.35673 0.02997 D67 -0.00641 -0.00069 0.00032 -0.02748 -0.02720 -0.03361 D68 3.08059 0.00103 0.00197 0.04161 0.04368 3.12426 D69 -3.10983 -0.00118 -0.00180 -0.05137 -0.05342 3.11993 D70 -0.02284 0.00054 -0.00016 0.01772 0.01745 -0.00539 D71 1.03494 0.00108 0.00476 0.06554 0.07009 1.10503 D72 3.10843 0.00036 0.00318 0.05221 0.05547 -3.11928 D73 -1.11003 0.00093 0.00368 0.06214 0.06595 -1.04408 Item Value Threshold Converged? Maximum Force 0.011043 0.000450 NO RMS Force 0.001514 0.000300 NO Maximum Displacement 0.863762 0.001800 NO RMS Displacement 0.146904 0.001200 NO Predicted change in Energy=-5.861761D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345912 -0.279205 -0.208959 2 6 0 0.730668 0.186570 1.161435 3 35 0 2.692336 -0.188121 1.094052 4 6 0 0.407369 1.695688 1.358852 5 6 0 0.785966 2.377900 2.607031 6 6 0 0.441028 3.737763 2.737529 7 6 0 0.746949 4.422233 3.906934 8 6 0 1.392281 3.756918 4.955057 9 6 0 1.733074 2.406693 4.836402 10 6 0 1.432496 1.716205 3.666546 11 1 0 1.714345 0.673203 3.584612 12 1 0 2.233253 1.898118 5.653023 13 1 0 1.630344 4.291627 5.868654 14 1 0 0.483105 5.468752 4.007614 15 1 0 -0.065526 4.229225 1.912341 16 8 0 -0.203733 2.248854 0.451561 17 1 0 0.318998 -0.387315 1.984068 18 6 0 -0.195191 -1.468748 -0.578997 19 6 0 -0.389049 -1.692715 -1.979489 20 6 0 -0.940999 -2.856336 -2.424662 21 6 0 -1.322908 -3.869345 -1.495198 22 6 0 -1.129138 -3.678518 -0.097715 23 6 0 -0.596292 -2.495306 0.343387 24 1 0 -0.465995 -2.347982 1.404115 25 1 0 -1.408990 -4.452045 0.605231 26 8 0 -1.826609 -4.955275 -2.034668 27 6 0 -2.271144 -6.064572 -1.221198 28 1 0 -3.104714 -5.755572 -0.586171 29 1 0 -2.608379 -6.808536 -1.938020 30 1 0 -1.442657 -6.453166 -0.624179 31 1 0 -1.099338 -3.046576 -3.479358 32 1 0 -0.085678 -0.917227 -2.677324 33 1 0 0.536180 0.458225 -0.981447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497653 0.000000 3 Br 2.685486 1.998268 0.000000 4 C 2.522303 1.555935 2.973202 0.000000 5 C 3.896621 2.625782 3.536639 1.471971 0.000000 6 C 4.982657 3.896016 4.814766 2.464133 1.408985 7 C 6.261384 5.047661 5.740401 3.747277 2.422926 8 C 6.637186 5.251351 5.671052 4.260447 2.789720 9 C 5.881661 4.408984 4.653861 3.788981 2.422383 10 C 4.492423 3.017934 3.439677 2.525224 1.406561 11 H 4.143775 2.660116 2.810913 2.776269 2.173372 12 H 6.531893 5.036022 5.034617 4.670625 3.406303 13 H 7.712305 6.310216 6.632706 5.345360 3.874727 14 H 7.130029 6.005287 6.735707 4.610605 3.406864 15 H 4.999513 4.188179 5.271465 2.636055 2.152913 16 O 2.670108 2.372771 3.839121 1.225812 2.375333 17 H 2.195855 1.084223 2.542545 2.176604 2.872726 18 C 1.358209 2.574178 3.574480 3.759254 5.090200 19 C 2.381797 3.827647 4.604931 4.822870 6.243935 20 C 3.634155 4.991376 5.718552 6.070749 7.463080 21 C 4.162748 5.265483 6.031402 6.489149 7.765545 22 C 3.707219 4.470262 5.311011 5.776204 6.903873 23 C 2.470616 3.102013 4.086769 4.427521 5.548230 24 H 2.746095 2.813334 3.838775 4.137159 5.034717 25 H 4.599476 5.138506 5.936402 6.454590 7.448032 26 O 5.469798 6.572162 7.275679 7.793712 9.063463 27 C 6.429937 7.332434 8.033007 8.605390 9.760973 28 H 6.483804 7.285145 8.211300 8.463990 9.564899 29 H 7.372222 8.347896 9.006716 9.606557 10.796744 30 H 6.441210 7.210953 7.700732 8.588296 9.664119 31 H 4.521350 5.944672 6.592696 6.940283 8.368001 32 H 2.585762 4.076869 4.740489 4.833336 6.288245 33 H 1.084777 2.168771 3.061775 2.650454 4.077342 6 7 8 9 10 6 C 0.000000 7 C 1.389099 0.000000 8 C 2.413023 1.399163 0.000000 9 C 2.801142 2.428736 1.397615 0.000000 10 C 2.435729 2.801847 2.413791 1.391288 0.000000 11 H 3.424969 3.885226 3.389860 2.138298 1.083516 12 H 3.885418 3.410144 2.156277 1.084296 2.149511 13 H 3.394875 2.155409 1.085010 2.151529 3.394292 14 H 2.147372 1.083952 2.157458 3.409622 3.885779 15 H 1.085849 2.162353 3.406816 3.886736 3.411242 16 O 2.803251 4.191298 5.010289 4.796141 3.646517 17 H 4.195100 5.197337 5.210891 4.235788 2.914688 18 C 6.205793 7.464239 7.775179 6.932805 5.551389 19 C 7.240813 8.563473 8.997753 8.231945 6.842256 20 C 8.487659 9.793664 10.180352 9.358054 7.977746 21 C 8.882316 10.110272 10.350745 9.424268 8.089142 22 C 8.093532 9.229252 9.336690 8.340717 7.059367 23 C 6.757152 7.896551 8.019491 7.045759 5.735521 24 H 6.295791 7.319232 7.302890 6.262862 5.023991 25 H 8.662691 9.710929 9.703360 8.649720 7.449363 26 O 10.172756 11.395767 11.624105 10.680895 9.361317 27 C 10.913898 12.057351 12.166696 11.157536 9.906941 28 H 10.665021 11.773319 11.891831 10.928452 9.721077 29 H 11.932480 13.097783 13.234373 12.233620 10.973197 30 H 10.895154 11.983308 11.975415 10.881190 9.665167 31 H 9.330042 10.665328 11.119131 10.339854 8.953113 32 H 7.160097 8.517955 9.071121 8.415009 7.034522 33 H 4.959356 6.297147 6.845171 6.251116 4.897932 11 12 13 14 15 11 H 0.000000 12 H 2.459270 0.000000 13 H 4.279825 2.477677 0.000000 14 H 4.969122 4.303466 2.482992 0.000000 15 H 4.313899 4.971031 4.304913 2.495514 0.000000 16 O 3.997213 5.754748 6.073027 4.846132 2.464721 17 H 2.373485 4.727453 6.221104 6.197999 4.633081 18 C 5.056670 7.488070 8.836668 8.344218 6.220166 19 C 6.401644 8.833221 10.073909 9.375108 7.093686 20 C 7.457873 9.895944 11.246522 10.616465 8.353515 21 C 7.460838 9.849211 11.381980 10.988297 8.875762 22 C 6.370432 8.687666 10.331288 10.155077 8.228243 23 C 5.087635 7.449882 9.030446 8.832773 6.925507 24 H 4.316945 6.585479 8.271104 8.293391 6.608958 25 H 6.700754 8.892172 10.648614 10.657319 8.881322 26 O 8.705999 11.070324 12.645878 12.268019 10.150632 27 C 9.185725 11.443292 13.143001 12.959318 10.983900 28 H 9.052508 11.224991 12.846469 12.647559 10.731980 29 H 10.254844 12.524822 14.217052 13.987124 11.963426 30 H 8.858087 11.075176 12.924813 12.934225 11.065437 31 H 8.464824 10.906721 12.193676 11.448567 9.114630 32 H 6.706817 9.093860 10.154340 9.262431 6.895752 33 H 4.720507 6.997824 7.925658 7.070992 4.791294 16 17 18 19 20 16 O 0.000000 17 H 3.093737 0.000000 18 C 3.857808 2.828990 0.000000 19 C 4.634686 4.232633 1.431475 0.000000 20 C 5.905860 5.207740 2.426543 1.362660 0.000000 21 C 6.517268 5.188996 2.806071 2.417509 1.426866 22 C 6.024269 4.154869 2.446829 2.834116 2.475088 23 C 4.761603 2.823689 1.437184 2.466345 2.812696 24 H 4.701813 2.190155 2.186120 3.447328 3.891475 25 H 6.810162 4.627004 3.431584 3.915988 3.456234 26 O 7.791953 6.451366 4.115383 3.565658 2.311265 27 C 8.728423 7.015256 5.083661 4.819795 3.675648 28 H 8.576912 6.866303 5.180950 5.081631 4.057990 29 H 9.671026 8.073685 6.015294 5.576627 4.317044 30 H 8.855354 6.833808 5.138350 5.060518 4.053466 31 H 6.655510 6.239581 3.423321 2.141742 1.083350 32 H 4.452856 4.708836 2.172359 1.086457 2.134375 33 H 2.409841 3.091340 2.100022 2.545325 3.905283 21 22 23 24 25 21 C 0.000000 22 C 1.423699 0.000000 23 C 2.407560 1.370578 0.000000 24 H 3.384502 2.113191 1.078807 0.000000 25 H 2.181456 1.082033 2.134916 2.440192 0.000000 26 O 1.313007 2.422470 3.635969 4.524872 2.719690 27 C 2.406917 2.873960 4.241782 4.895290 2.584452 28 H 2.749366 2.907859 4.217297 4.747183 2.448285 29 H 3.238422 3.920700 5.277998 5.971282 3.668748 30 H 2.729312 2.841501 4.161390 4.681920 2.348844 31 H 2.159589 3.440312 3.894912 4.973677 4.330715 32 H 3.412207 3.920193 3.446122 4.341640 5.002126 33 H 4.737933 4.546087 3.429435 3.817075 5.514706 26 27 28 29 30 26 O 0.000000 27 C 1.445643 0.000000 28 H 2.090974 1.092510 0.000000 29 H 2.013724 1.086759 1.783978 0.000000 30 H 2.092982 1.092625 1.802919 1.792031 0.000000 31 H 2.501836 3.947242 4.441928 4.336504 4.458113 32 H 4.444061 5.778557 6.074297 6.451210 6.058334 33 H 5.999835 7.105310 7.212740 7.975531 7.197969 31 32 33 31 H 0.000000 32 H 2.490963 0.000000 33 H 4.604141 2.270368 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.607219 0.223566 -0.923124 2 6 0 0.615889 -0.014970 -0.092420 3 35 0 0.880615 -1.962333 -0.454045 4 6 0 1.808636 0.859722 -0.575331 5 6 0 3.133621 0.716844 0.049727 6 6 0 4.166513 1.556626 -0.411946 7 6 0 5.428632 1.485265 0.163866 8 6 0 5.669072 0.582684 1.205593 9 6 0 4.648889 -0.250105 1.673585 10 6 0 3.383426 -0.185977 1.098977 11 1 0 2.606268 -0.846855 1.464043 12 1 0 4.843111 -0.947116 2.481143 13 1 0 6.654791 0.527784 1.655693 14 1 0 6.224145 2.130046 -0.191615 15 1 0 3.952297 2.253261 -1.216855 16 8 0 1.566727 1.680469 -1.453096 17 1 0 0.485472 0.101331 0.977629 18 6 0 -1.904798 0.276706 -0.525381 19 6 0 -2.896534 0.435042 -1.545435 20 6 0 -4.217687 0.511836 -1.220629 21 6 0 -4.625864 0.424930 0.143843 22 6 0 -3.661785 0.253936 1.177396 23 6 0 -2.333258 0.202530 0.844442 24 1 0 -1.604639 0.089144 1.631896 25 1 0 -3.973565 0.177069 2.210682 26 8 0 -5.922404 0.492046 0.339978 27 6 0 -6.487845 0.430882 1.669046 28 1 0 -6.154958 1.287577 2.259671 29 1 0 -7.561452 0.486263 1.509838 30 1 0 -6.218608 -0.511051 2.152886 31 1 0 -4.985226 0.634050 -1.975344 32 1 0 -2.573317 0.490787 -2.581202 33 1 0 -0.388540 0.372155 -1.975190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6789552 0.1226201 0.1178764 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1665.1551021569 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.54D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.994743 0.102391 0.000760 -0.001184 Ang= 11.75 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3340.01784702 A.U. after 15 cycles NFock= 15 Conv=0.83D-08 -V/T= 2.0069 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 0.008354390 0.022757483 0.017446086 2 6 -0.005274675 0.003675555 -0.008822124 3 35 -0.000900152 0.001114070 -0.000087681 4 6 0.001713819 0.003481777 -0.005812719 5 6 -0.001258413 -0.001951094 0.001050241 6 6 0.000271787 -0.000825955 -0.000522320 7 6 0.000431937 -0.001376916 0.000010851 8 6 0.000082075 -0.000050088 0.000107955 9 6 -0.000583426 0.001027214 -0.000713057 10 6 -0.000589377 0.001613802 0.001280986 11 1 0.000465830 -0.000472479 0.000158152 12 1 0.000373693 -0.000476353 0.000647677 13 1 0.000137329 0.000578587 0.000650268 14 1 -0.000243293 0.001107328 0.000063655 15 1 0.000465608 -0.000239384 0.000735870 16 8 0.003056612 -0.006203724 0.001465320 17 1 0.000818246 -0.004774760 0.001936737 18 6 -0.006619924 -0.012179892 0.000270927 19 6 -0.002911914 -0.004222079 -0.004323268 20 6 -0.000941998 -0.001200708 -0.002761655 21 6 0.003361124 0.001562549 -0.003778562 22 6 -0.000545716 0.003377483 0.001055558 23 6 0.000464372 -0.004854315 -0.003453653 24 1 0.001138762 0.001039571 0.003940860 25 1 -0.000631547 0.000140719 0.000886952 26 8 -0.001216870 -0.000159854 0.000396105 27 6 -0.000361768 0.000101011 -0.000637635 28 1 -0.000087178 0.000509157 0.000708380 29 1 0.000088959 -0.001620003 -0.000053726 30 1 0.000053869 -0.000670275 -0.000151472 31 1 -0.000392562 -0.000844573 -0.000702439 32 1 -0.000670608 -0.001028873 -0.000477379 33 1 0.001951010 0.001065019 -0.000514889 ------------------------------------------------------------------- Cartesian Forces: Max 0.022757483 RMS 0.003914272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023728483 RMS 0.002662654 Search for a local minimum. Step number 15 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -2.11D-03 DEPred=-5.86D-03 R= 3.60D-01 Trust test= 3.60D-01 RLast= 6.74D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00421 0.01031 0.01171 0.01496 0.01596 Eigenvalues --- 0.02023 0.02109 0.02255 0.02647 0.02728 Eigenvalues --- 0.02767 0.02801 0.02814 0.02823 0.02829 Eigenvalues --- 0.02833 0.02841 0.02846 0.02850 0.02853 Eigenvalues --- 0.02856 0.02860 0.02862 0.02892 0.02982 Eigenvalues --- 0.03042 0.04932 0.06974 0.09782 0.10292 Eigenvalues --- 0.10913 0.13526 0.14803 0.15359 0.15856 Eigenvalues --- 0.15950 0.15997 0.16000 0.16001 0.16004 Eigenvalues --- 0.16038 0.16043 0.16056 0.16089 0.16132 Eigenvalues --- 0.16314 0.18973 0.19951 0.22008 0.22010 Eigenvalues --- 0.22355 0.22639 0.22961 0.23744 0.23971 Eigenvalues --- 0.24725 0.24952 0.25381 0.26641 0.30320 Eigenvalues --- 0.31938 0.31968 0.31996 0.32180 0.32192 Eigenvalues --- 0.32380 0.33164 0.33237 0.33245 0.33267 Eigenvalues --- 0.33285 0.33304 0.33308 0.33347 0.34339 Eigenvalues --- 0.40478 0.43029 0.44861 0.48586 0.50233 Eigenvalues --- 0.50432 0.50676 0.50835 0.51745 0.54629 Eigenvalues --- 0.56216 0.56372 0.56560 0.56686 0.56798 Eigenvalues --- 0.57237 0.62839 0.99794 RFO step: Lambda=-2.64816404D-03 EMin= 4.20633340D-03 Quartic linear search produced a step of -0.32800. Iteration 1 RMS(Cart)= 0.13733441 RMS(Int)= 0.00423229 Iteration 2 RMS(Cart)= 0.00839134 RMS(Int)= 0.00022241 Iteration 3 RMS(Cart)= 0.00002892 RMS(Int)= 0.00022216 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83015 -0.00914 -0.00359 -0.02382 -0.02736 2.80279 R2 5.07483 0.00028 -0.00117 0.03235 0.03104 5.10588 R3 2.56664 0.02373 0.01133 0.05050 0.06183 2.62847 R4 2.04993 0.00143 0.00040 0.00367 0.00407 2.05401 R5 3.77618 -0.00107 -0.00292 0.00602 0.00325 3.77943 R6 2.94029 -0.00468 -0.01068 -0.00021 -0.01089 2.92940 R7 2.04888 0.00369 0.00415 0.00540 0.00955 2.05843 R8 2.78162 0.00233 0.00223 -0.00152 0.00071 2.78234 R9 2.31645 -0.00541 -0.00125 -0.00234 -0.00359 2.31286 R10 2.66260 -0.00061 -0.00122 -0.00038 -0.00161 2.66099 R11 2.65801 0.00101 0.00016 -0.00032 -0.00016 2.65786 R12 2.62502 0.00035 0.00092 -0.00175 -0.00083 2.62418 R13 2.05196 -0.00088 -0.00092 -0.00076 -0.00168 2.05028 R14 2.64404 -0.00050 -0.00012 -0.00184 -0.00195 2.64208 R15 2.04837 0.00113 0.00125 0.00150 0.00274 2.05112 R16 2.64111 -0.00036 0.00069 -0.00259 -0.00190 2.63921 R17 2.05037 0.00086 0.00075 0.00154 0.00228 2.05266 R18 2.62915 0.00074 0.00049 -0.00074 -0.00025 2.62890 R19 2.04902 0.00088 0.00097 0.00126 0.00223 2.05125 R20 2.04755 0.00056 0.00087 0.00230 0.00318 2.05073 R21 2.70510 0.01008 0.01723 -0.00597 0.01124 2.71633 R22 2.71588 0.00069 0.00216 0.00035 0.00244 2.71833 R23 2.57505 0.00202 0.00108 0.00001 0.00112 2.57618 R24 2.05311 -0.00062 -0.00008 -0.00127 -0.00135 2.05176 R25 2.69639 -0.00160 -0.00123 -0.00126 -0.00242 2.69397 R26 2.04724 0.00089 0.00066 0.00192 0.00258 2.04981 R27 2.69040 0.00302 0.00249 0.00090 0.00341 2.69381 R28 2.48122 0.00200 0.00233 -0.00305 -0.00072 2.48050 R29 2.59002 -0.00115 -0.00164 -0.00154 -0.00322 2.58680 R30 2.04475 0.00064 0.00081 0.00075 0.00157 2.04631 R31 2.03865 0.00415 0.00447 0.00433 0.00880 2.04745 R32 2.73187 0.00131 0.00328 -0.00155 0.00173 2.73360 R33 2.06455 0.00062 -0.00018 0.00161 0.00144 2.06598 R34 2.05368 0.00112 0.00101 0.00180 0.00281 2.05648 R35 2.06476 0.00020 -0.00002 0.00096 0.00094 2.06570 A1 2.24468 -0.00083 -0.00979 0.00281 -0.00581 2.23887 A2 1.97700 -0.00024 0.00496 -0.01158 -0.00534 1.97166 A3 2.10597 0.00096 -0.01900 0.01843 0.00011 2.10608 A4 1.74083 -0.00114 -0.02014 0.00995 -0.00972 1.73111 A5 2.06150 0.00107 0.00084 0.00865 0.01109 2.07259 A6 1.94374 -0.00489 -0.00762 -0.00099 -0.00863 1.93511 A7 2.01762 -0.00074 -0.00421 -0.00216 -0.00645 2.01117 A8 1.97156 -0.00236 -0.00279 -0.01422 -0.01686 1.95470 A9 1.87452 -0.00078 -0.00683 -0.01377 -0.02055 1.85397 A10 1.91582 0.00489 0.01742 0.00906 0.02653 1.94235 A11 2.09864 0.00364 0.00596 -0.00539 0.00050 2.09914 A12 2.03461 -0.00703 -0.00963 -0.00641 -0.01610 2.01851 A13 2.14922 0.00337 0.00351 0.01113 0.01456 2.16378 A14 2.05204 -0.00191 -0.00399 0.00609 0.00209 2.05413 A15 2.13997 0.00369 0.00429 -0.00145 0.00284 2.14281 A16 2.09070 -0.00178 -0.00041 -0.00432 -0.00473 2.08597 A17 2.09396 0.00118 0.00096 0.00188 0.00284 2.09680 A18 2.07219 -0.00042 -0.00109 0.00234 0.00124 2.07343 A19 2.11704 -0.00076 0.00013 -0.00422 -0.00408 2.11295 A20 2.09198 0.00046 0.00004 0.00109 0.00113 2.09311 A21 2.09476 -0.00026 -0.00048 0.00034 -0.00013 2.09462 A22 2.09645 -0.00020 0.00044 -0.00143 -0.00099 2.09545 A23 2.10395 -0.00095 -0.00132 -0.00130 -0.00263 2.10133 A24 2.09165 0.00029 0.00032 0.00024 0.00056 2.09221 A25 2.08758 0.00066 0.00100 0.00107 0.00206 2.08965 A26 2.09229 0.00048 0.00118 -0.00009 0.00109 2.09337 A27 2.09633 -0.00018 0.00020 -0.00100 -0.00080 2.09553 A28 2.09457 -0.00030 -0.00139 0.00109 -0.00030 2.09427 A29 2.09348 0.00061 -0.00046 0.00277 0.00230 2.09579 A30 2.11233 0.00001 -0.00104 0.00020 -0.00086 2.11147 A31 2.07730 -0.00062 0.00145 -0.00306 -0.00163 2.07567 A32 2.04601 0.00678 0.00868 0.00919 0.01831 2.06433 A33 2.16750 -0.00267 -0.00147 -0.00555 -0.00659 2.16090 A34 2.06958 -0.00411 -0.00855 -0.00329 -0.01173 2.05785 A35 2.10375 0.00273 0.00485 0.00603 0.01086 2.11461 A36 2.07021 -0.00018 0.00035 -0.00209 -0.00161 2.06860 A37 2.10922 -0.00255 -0.00546 -0.00391 -0.00925 2.09998 A38 2.09654 -0.00203 -0.00267 -0.00297 -0.00566 2.09089 A39 2.12611 0.00179 0.00167 0.00473 0.00640 2.13251 A40 2.06052 0.00025 0.00099 -0.00176 -0.00076 2.05976 A41 2.10345 0.00031 0.00030 -0.00163 -0.00112 2.10233 A42 2.00668 0.00074 0.00346 -0.00402 -0.00030 2.00638 A43 2.17289 -0.00103 -0.00416 0.00546 0.00157 2.17446 A44 2.07663 0.00246 0.00357 0.00189 0.00534 2.08197 A45 2.10211 -0.00065 -0.00218 0.00284 0.00075 2.10286 A46 2.10438 -0.00180 -0.00158 -0.00455 -0.00604 2.09834 A47 2.11599 0.00067 0.00241 0.00018 0.00259 2.11858 A48 2.09415 -0.00104 -0.00257 -0.00151 -0.00374 2.09042 A49 2.07292 0.00038 -0.00023 0.00112 0.00123 2.07416 A50 2.11929 0.00106 0.00605 -0.00180 0.00425 2.12354 A51 1.92268 -0.00041 0.00936 -0.01333 -0.00397 1.91871 A52 1.82302 0.00149 0.00118 0.00525 0.00646 1.82949 A53 1.92539 0.00014 -0.00878 0.01031 0.00151 1.92690 A54 1.91798 0.00027 -0.00049 0.00270 0.00226 1.92024 A55 1.94070 -0.00023 -0.00127 0.00101 -0.00029 1.94041 A56 1.93075 -0.00117 0.00019 -0.00585 -0.00565 1.92511 D1 -2.47938 -0.00134 -0.02654 0.01430 -0.01227 -2.49165 D2 -0.27730 0.00053 -0.01264 0.02421 0.01155 -0.26574 D3 0.65868 -0.00077 0.03077 -0.02659 0.00411 0.66279 D4 2.86076 0.00110 0.04467 -0.01668 0.02793 2.88869 D5 -3.07254 -0.00016 -0.02804 -0.07793 -0.10568 3.10497 D6 0.08443 -0.00023 0.00009 -0.10500 -0.10488 -0.02046 D7 -2.06827 -0.00107 -0.04134 -0.07842 -0.11956 -2.18783 D8 1.08869 -0.00115 -0.01322 -0.10549 -0.11877 0.96992 D9 0.07274 -0.00075 -0.08744 -0.03531 -0.12284 -0.05011 D10 -3.05348 -0.00083 -0.05932 -0.06237 -0.12205 3.10765 D11 -3.07286 -0.00171 0.00135 -0.12094 -0.11954 3.09078 D12 0.10827 -0.00121 0.00505 -0.10292 -0.09796 0.01032 D13 -1.13818 -0.00165 -0.00252 -0.10402 -0.10638 -1.24456 D14 2.04295 -0.00116 0.00118 -0.08599 -0.08479 1.95816 D15 0.95325 -0.00080 -0.00089 -0.12455 -0.12544 0.82781 D16 -2.14881 -0.00030 0.00281 -0.10652 -0.10385 -2.25266 D17 -3.11883 -0.00005 0.00658 0.00398 0.01064 -3.10819 D18 -0.01056 -0.00004 0.00317 0.01508 0.01836 0.00780 D19 -0.01947 -0.00082 0.00225 -0.01572 -0.01358 -0.03305 D20 3.08880 -0.00081 -0.00117 -0.00462 -0.00586 3.08294 D21 3.11595 0.00013 -0.00324 0.00517 0.00189 3.11785 D22 -0.02296 0.00005 -0.00296 0.00419 0.00121 -0.02176 D23 0.00670 0.00001 -0.00006 -0.00566 -0.00571 0.00099 D24 -3.13222 -0.00007 0.00022 -0.00663 -0.00639 -3.13861 D25 -3.11148 -0.00000 0.00463 -0.00551 -0.00090 -3.11238 D26 0.04316 0.00010 0.00755 0.00291 0.01046 0.05361 D27 -0.00392 0.00001 0.00106 0.00602 0.00708 0.00316 D28 -3.13246 0.00011 0.00398 0.01445 0.01843 -3.11403 D29 -0.00478 -0.00003 -0.00098 0.00161 0.00063 -0.00415 D30 3.14018 -0.00006 -0.00133 0.00039 -0.00093 3.13924 D31 3.13407 0.00006 -0.00127 0.00262 0.00134 3.13541 D32 -0.00416 0.00003 -0.00162 0.00140 -0.00022 -0.00438 D33 0.00009 0.00001 0.00102 0.00209 0.00311 0.00320 D34 -3.14070 -0.00001 0.00166 -0.00251 -0.00084 -3.14154 D35 3.13831 0.00004 0.00137 0.00331 0.00468 -3.14019 D36 -0.00247 0.00002 0.00201 -0.00129 0.00072 -0.00175 D37 0.00270 0.00001 -0.00002 -0.00172 -0.00174 0.00096 D38 3.14138 -0.00002 0.00033 -0.00536 -0.00503 3.13635 D39 -3.13970 0.00003 -0.00066 0.00286 0.00220 -3.13749 D40 -0.00102 0.00001 -0.00031 -0.00077 -0.00109 -0.00210 D41 -0.00075 -0.00002 -0.00102 -0.00234 -0.00338 -0.00413 D42 3.12806 -0.00011 -0.00392 -0.01057 -0.01450 3.11356 D43 -3.13944 0.00001 -0.00137 0.00129 -0.00009 -3.13952 D44 -0.01063 -0.00008 -0.00427 -0.00694 -0.01121 -0.02183 D45 -3.12842 -0.00006 0.01502 -0.00286 0.01211 -3.11631 D46 0.01490 -0.00006 0.02834 -0.01880 0.00945 0.02435 D47 -0.00130 0.00002 -0.01113 0.02260 0.01139 0.01009 D48 -3.14117 0.00001 0.00219 0.00666 0.00873 -3.13244 D49 -3.13437 -0.00043 -0.02418 0.00529 -0.01922 3.12960 D50 -0.00925 0.00005 -0.00073 -0.00993 -0.01086 -0.02011 D51 0.02279 -0.00060 0.00337 -0.02221 -0.01867 0.00411 D52 -3.13528 -0.00012 0.02682 -0.03744 -0.01032 3.13759 D53 -0.00799 0.00021 0.00607 -0.01123 -0.00520 -0.01319 D54 3.13896 0.00002 0.00749 -0.01032 -0.00277 3.13618 D55 3.13184 0.00021 -0.00740 0.00506 -0.00249 3.12935 D56 -0.00440 0.00002 -0.00599 0.00598 -0.00006 -0.00446 D57 -0.00304 0.00015 0.00682 -0.00118 0.00561 0.00257 D58 -3.12576 -0.00053 -0.01731 0.00987 -0.00722 -3.13298 D59 3.13339 0.00034 0.00547 -0.00204 0.00330 3.13669 D60 0.01068 -0.00035 -0.01867 0.00901 -0.00953 0.00115 D61 0.02392 -0.00068 -0.01440 0.00171 -0.01262 0.01131 D62 -3.12959 -0.00052 -0.02298 0.01845 -0.00448 -3.13407 D63 -3.13843 0.00010 0.01189 -0.01057 0.00149 -3.13694 D64 -0.00877 0.00025 0.00331 0.00617 0.00963 0.00086 D65 -3.13136 -0.00018 -0.09195 0.13244 0.04049 -3.09087 D66 0.02997 -0.00091 -0.11701 0.14409 0.02709 0.05705 D67 -0.03361 0.00087 0.00892 0.01017 0.01918 -0.01443 D68 3.12426 0.00041 -0.01433 0.02524 0.01094 3.13521 D69 3.11993 0.00070 0.01752 -0.00664 0.01101 3.13094 D70 -0.00539 0.00024 -0.00572 0.00843 0.00278 -0.00261 D71 1.10503 -0.00073 -0.02299 0.01962 -0.00330 1.10174 D72 -3.11928 0.00021 -0.01819 0.01920 0.00098 -3.11831 D73 -1.04408 -0.00026 -0.02163 0.02042 -0.00126 -1.04533 Item Value Threshold Converged? Maximum Force 0.023728 0.000450 NO RMS Force 0.002663 0.000300 NO Maximum Displacement 0.576064 0.001800 NO RMS Displacement 0.139745 0.001200 NO Predicted change in Energy=-2.285501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430936 -0.246556 -0.252463 2 6 0 0.842357 0.207222 1.098323 3 35 0 2.803815 -0.178778 1.037960 4 6 0 0.553544 1.718771 1.284985 5 6 0 0.823674 2.372075 2.576510 6 6 0 0.502803 3.737693 2.698867 7 6 0 0.710134 4.397439 3.903077 8 6 0 1.233919 3.703007 4.997690 9 6 0 1.554490 2.348168 4.887391 10 6 0 1.353668 1.683017 3.682171 11 1 0 1.632986 0.637081 3.606985 12 1 0 1.965404 1.815477 5.739242 13 1 0 1.395710 4.219879 5.939252 14 1 0 0.464127 5.450636 3.994497 15 1 0 0.092038 4.257120 1.839445 16 8 0 0.038557 2.281915 0.328109 17 1 0 0.442541 -0.376984 1.926194 18 6 0 -0.144739 -1.459532 -0.615733 19 6 0 -0.502599 -1.657875 -1.993695 20 6 0 -1.096889 -2.812356 -2.408970 21 6 0 -1.357216 -3.852757 -1.469774 22 6 0 -1.003187 -3.693197 -0.098181 23 6 0 -0.421804 -2.523655 0.311680 24 1 0 -0.161155 -2.407819 1.356923 25 1 0 -1.194373 -4.485894 0.614327 26 8 0 -1.922503 -4.924973 -1.973544 27 6 0 -2.307127 -6.043331 -1.140551 28 1 0 -3.073632 -5.730117 -0.426682 29 1 0 -2.718749 -6.776466 -1.831461 30 1 0 -1.433857 -6.454336 -0.627338 31 1 0 -1.378331 -2.977622 -3.443419 32 1 0 -0.290095 -0.864578 -2.703879 33 1 0 0.633516 0.488743 -1.026881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483174 0.000000 3 Br 2.701914 1.999989 0.000000 4 C 2.498257 1.550173 2.953884 0.000000 5 C 3.874862 2.621445 3.577002 1.472349 0.000000 6 C 4.958805 3.891178 4.836529 2.465296 1.408134 7 C 6.238040 5.044011 5.790868 3.748891 2.423792 8 C 6.618756 5.251562 5.763010 4.264303 2.793170 9 C 5.866265 4.409969 4.771204 3.791486 2.423806 10 C 4.478396 3.019219 3.544158 2.527445 1.406478 11 H 4.137762 2.665194 2.938767 2.779736 2.174182 12 H 6.519747 5.038437 5.175136 4.673660 3.408258 13 H 7.695269 6.312069 6.734508 5.350419 3.879387 14 H 7.106037 6.002023 6.775363 4.612620 3.408445 15 H 4.977351 4.184963 5.260542 2.638869 2.152196 16 O 2.623774 2.354502 3.769025 1.223910 2.383243 17 H 2.182588 1.089274 2.530584 2.194461 2.850526 18 C 1.390928 2.586584 3.615108 3.768546 5.080300 19 C 2.428003 3.853319 4.723455 4.823580 6.235885 20 C 3.683491 5.017931 5.833743 6.074566 7.444589 21 C 4.205238 5.283623 6.091061 6.502432 7.738038 22 C 3.736288 4.477825 5.304264 5.798789 6.875966 23 C 2.496118 3.110401 4.053461 4.460583 5.536139 24 H 2.758941 2.812889 3.723091 4.188641 5.030374 25 H 4.622223 5.138857 5.892047 6.480962 7.413124 26 O 5.512567 6.589404 7.343950 7.803087 9.027258 27 C 6.472117 7.348552 8.078404 8.620725 9.717896 28 H 6.510130 7.274104 8.216259 8.460032 9.479117 29 H 7.419803 8.368811 9.069828 9.622328 10.755220 30 H 6.492652 7.248132 7.753303 8.625916 9.657465 31 H 4.573224 5.975124 6.738444 6.938736 8.349110 32 H 2.628931 4.109494 4.903464 4.826640 6.292766 33 H 1.086934 2.153918 3.069096 2.619941 4.070323 6 7 8 9 10 6 C 0.000000 7 C 1.388658 0.000000 8 C 2.412535 1.398130 0.000000 9 C 2.797582 2.425144 1.396610 0.000000 10 C 2.431574 2.798396 2.413563 1.391154 0.000000 11 H 3.422833 3.883248 3.390165 2.138556 1.085198 12 H 3.883039 3.407893 2.155861 1.085477 2.150187 13 H 3.395568 2.155818 1.086219 2.152887 3.395858 14 H 2.148098 1.085404 2.157124 3.407559 3.883784 15 H 1.084960 2.158774 3.403740 3.882375 3.407837 16 O 2.820516 4.207951 5.025275 4.805154 3.652113 17 H 4.187030 5.174435 5.167852 4.175114 2.856083 18 C 6.198148 7.446782 7.750034 6.904371 5.531078 19 C 7.221020 8.538704 8.979645 8.223706 6.842715 20 C 8.458851 9.751329 10.136136 9.321894 7.957111 21 C 8.857323 10.060178 10.277726 9.345750 8.033444 22 C 8.081436 9.187160 9.256153 8.239886 6.982084 23 C 6.764469 7.879146 7.966896 6.969758 5.675262 24 H 6.325264 7.318030 7.248697 6.166608 4.943319 25 H 8.651768 9.662123 9.600446 8.515851 7.345722 26 O 10.136830 11.330173 11.532699 10.585863 9.294404 27 C 10.876823 11.981307 12.050233 11.030205 9.816136 28 H 10.592420 11.646075 11.703103 10.719961 9.562333 29 H 11.893267 13.019151 13.117936 12.110429 10.887955 30 H 10.894575 11.953342 11.913421 10.808633 9.620742 31 H 9.293105 10.617166 11.077319 10.313481 8.942003 32 H 7.141376 8.505359 9.082930 8.446988 7.069217 33 H 4.945095 6.291920 6.854738 6.267717 4.911220 11 12 13 14 15 11 H 0.000000 12 H 2.458788 0.000000 13 H 4.281613 2.479053 0.000000 14 H 4.968572 4.302598 2.482878 0.000000 15 H 4.313166 4.967850 4.302251 2.491421 0.000000 16 O 3.999839 5.762870 6.089540 4.864597 2.487656 17 H 2.295767 4.654603 6.176108 6.183809 4.648149 18 C 5.038595 7.454133 8.808889 8.329188 6.226080 19 C 6.418345 8.829129 10.054015 9.344728 7.073452 20 C 7.452688 9.858389 11.196348 10.569683 8.333071 21 C 7.407660 9.753901 11.297775 10.942060 8.878140 22 C 6.279249 8.557659 10.238265 10.124855 8.255994 23 C 5.007140 7.347466 8.969290 8.828212 6.969720 24 H 4.189646 6.446952 8.206579 8.312826 6.687177 25 H 6.572277 8.715286 10.528715 10.625949 8.921662 26 O 8.644088 10.956120 12.539984 12.205195 10.144363 27 C 9.093486 11.284810 13.006463 12.890300 10.987978 28 H 8.886165 10.970254 12.629432 12.532829 10.719221 29 H 10.172265 12.372482 14.079501 13.913105 11.963113 30 H 8.810404 10.976253 12.847779 12.910928 11.097237 31 H 8.475984 10.884651 12.146351 11.390908 9.078113 32 H 6.766108 9.140911 10.168449 9.236829 6.857084 33 H 4.742748 7.022433 7.939101 7.061396 4.765469 16 17 18 19 20 16 O 0.000000 17 H 3.128390 0.000000 18 C 3.863013 2.824571 0.000000 19 C 4.604951 4.230780 1.437422 0.000000 20 C 5.893424 5.205241 2.439759 1.363254 0.000000 21 C 6.543300 5.181961 2.815494 2.412959 1.425585 22 C 6.080207 4.145539 2.448275 2.825968 2.474754 23 C 4.827598 2.821692 1.438477 2.463911 2.817983 24 H 4.805409 2.193811 2.188810 3.450456 3.901436 25 H 6.885149 4.613418 3.431274 3.908711 3.456958 26 O 7.815536 6.440932 4.124727 3.562368 2.309629 27 C 8.773193 7.005219 5.095347 4.818340 3.675970 28 H 8.628331 6.823161 5.181896 5.064474 4.043551 29 H 9.711887 8.066418 6.031028 5.580109 4.321818 30 H 8.910835 6.853875 5.158491 5.073482 4.068388 31 H 6.625310 6.237919 3.438336 2.147170 1.084715 32 H 4.381938 4.712969 2.176110 1.085744 2.128786 33 H 2.324961 3.083278 2.137873 2.614088 3.975139 21 22 23 24 25 21 C 0.000000 22 C 1.425505 0.000000 23 C 2.411449 1.368876 0.000000 24 H 3.392437 2.116257 1.083462 0.000000 25 H 2.184230 1.082861 2.130455 2.436675 0.000000 26 O 1.312624 2.424748 3.638774 4.531052 2.723976 27 C 2.410256 2.882694 4.248710 4.905051 2.596812 28 H 2.749292 2.922960 4.225963 4.764602 2.482621 29 H 3.245407 3.931153 5.287288 5.982655 3.681348 30 H 2.735651 2.844183 4.166085 4.683094 2.339626 31 H 2.159070 3.441424 3.901512 4.984926 4.332901 32 H 3.404552 3.911425 3.444340 4.346071 4.994211 33 H 4.796643 4.585837 3.461211 3.834592 5.548131 26 27 28 29 30 26 O 0.000000 27 C 1.446560 0.000000 28 H 2.089530 1.093271 0.000000 29 H 2.020450 1.088244 1.787230 0.000000 30 H 2.095232 1.093121 1.803778 1.790147 0.000000 31 H 2.499766 3.945178 4.421648 4.338933 4.474476 32 H 4.436773 5.773378 6.050386 6.450573 6.071707 33 H 6.061165 7.164376 7.264805 8.041659 7.255344 31 32 33 31 H 0.000000 32 H 2.489204 0.000000 33 H 4.680050 2.344537 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.579607 0.027887 -0.990596 2 6 0 0.629904 -0.103065 -0.142222 3 35 0 0.897367 -2.084714 -0.180778 4 6 0 1.827858 0.656769 -0.767198 5 6 0 3.118640 0.716472 -0.061414 6 6 0 4.157607 1.455659 -0.658900 7 6 0 5.387153 1.569222 -0.023533 8 6 0 5.592220 0.952443 1.214327 9 6 0 4.568109 0.217940 1.816176 10 6 0 3.335778 0.096448 1.182212 11 1 0 2.560312 -0.499855 1.652030 12 1 0 4.734775 -0.262762 2.775033 13 1 0 6.554296 1.041857 1.710600 14 1 0 6.187292 2.137667 -0.486942 15 1 0 3.976502 1.931436 -1.617010 16 8 0 1.596584 1.236326 -1.820090 17 1 0 0.494048 0.165394 0.904675 18 6 0 -1.903994 0.163770 -0.587838 19 6 0 -2.911201 0.321150 -1.601223 20 6 0 -4.223389 0.488337 -1.271568 21 6 0 -4.614486 0.492505 0.099314 22 6 0 -3.642321 0.326131 1.128527 23 6 0 -2.325194 0.175375 0.787542 24 1 0 -1.591672 0.055450 1.575865 25 1 0 -3.939760 0.322262 2.169730 26 8 0 -5.900821 0.650160 0.307804 27 6 0 -6.448457 0.738489 1.643779 28 1 0 -6.054071 1.623309 2.150528 29 1 0 -7.522158 0.839978 1.498374 30 1 0 -6.226418 -0.171310 2.207587 31 1 0 -4.996286 0.613498 -2.022282 32 1 0 -2.605487 0.305232 -2.642917 33 1 0 -0.357029 -0.002259 -2.054069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6352525 0.1230884 0.1183916 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1661.0980683607 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.54D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.996765 0.080360 0.000848 -0.000511 Ang= 9.22 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3340.01945911 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0070 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 -0.000292289 -0.006890640 0.000297049 2 6 -0.002845793 -0.001899799 0.001161270 3 35 -0.000563764 0.001380628 -0.000079121 4 6 -0.000655101 0.000191946 -0.003578896 5 6 -0.000106387 -0.000739214 0.000220604 6 6 -0.000336772 -0.000248357 -0.001052683 7 6 -0.000044426 0.000331648 0.000176179 8 6 0.000165180 0.000612170 0.000908153 9 6 0.000220246 -0.000267252 0.000170470 10 6 0.000596927 -0.000306187 0.000150833 11 1 0.000117168 -0.000020160 -0.000041142 12 1 0.000027627 -0.000208981 -0.000046071 13 1 -0.000073567 0.000035824 -0.000022034 14 1 -0.000076593 0.000139689 -0.000154745 15 1 0.000031045 -0.000145093 0.000050024 16 8 0.001840269 0.000942002 0.001539093 17 1 0.000716273 -0.000941189 -0.000589227 18 6 0.003012903 0.007837516 0.004740125 19 6 0.001838030 0.000182578 -0.001608986 20 6 -0.000236052 -0.001396987 -0.000982997 21 6 0.001244273 0.002317728 -0.001724778 22 6 -0.000485471 0.000330034 0.000287729 23 6 -0.000896566 0.001400857 0.000011720 24 1 0.000958602 0.000148008 0.000754004 25 1 -0.000184816 -0.000021208 0.000166595 26 8 -0.001855359 -0.001818659 0.000086312 27 6 0.000211673 -0.000028862 -0.000138552 28 1 0.000322157 0.000125262 0.000387736 29 1 0.000241394 -0.000250043 0.000012858 30 1 -0.000116285 -0.000303913 -0.000169913 31 1 -0.000093223 0.000062284 0.000225924 32 1 -0.000560481 -0.000003552 -0.000428972 33 1 -0.002120821 -0.000548077 -0.000728563 ------------------------------------------------------------------- Cartesian Forces: Max 0.007837516 RMS 0.001485537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009312845 RMS 0.001044053 Search for a local minimum. Step number 16 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.61D-03 DEPred=-2.29D-03 R= 7.05D-01 TightC=F SS= 1.41D+00 RLast= 4.08D-01 DXNew= 5.0454D+00 1.2244D+00 Trust test= 7.05D-01 RLast= 4.08D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00582 0.01026 0.01118 0.01491 0.01633 Eigenvalues --- 0.02017 0.02110 0.02226 0.02643 0.02726 Eigenvalues --- 0.02770 0.02798 0.02814 0.02824 0.02829 Eigenvalues --- 0.02831 0.02835 0.02841 0.02850 0.02853 Eigenvalues --- 0.02857 0.02860 0.02862 0.02900 0.03005 Eigenvalues --- 0.03047 0.04850 0.07043 0.09435 0.10293 Eigenvalues --- 0.10873 0.13602 0.14871 0.15316 0.15822 Eigenvalues --- 0.15877 0.15992 0.15998 0.16000 0.16002 Eigenvalues --- 0.16008 0.16047 0.16056 0.16088 0.16139 Eigenvalues --- 0.16250 0.18863 0.19962 0.21973 0.22010 Eigenvalues --- 0.22223 0.22458 0.22848 0.23638 0.23916 Eigenvalues --- 0.24757 0.24882 0.25099 0.27086 0.30360 Eigenvalues --- 0.31553 0.31962 0.31981 0.32102 0.32191 Eigenvalues --- 0.32382 0.33166 0.33235 0.33245 0.33265 Eigenvalues --- 0.33269 0.33290 0.33309 0.33326 0.33631 Eigenvalues --- 0.42830 0.44687 0.45485 0.49284 0.50233 Eigenvalues --- 0.50393 0.50662 0.51123 0.51992 0.53925 Eigenvalues --- 0.56157 0.56382 0.56410 0.56661 0.56801 Eigenvalues --- 0.56814 0.62863 0.99307 RFO step: Lambda=-9.37613003D-04 EMin= 5.81687968D-03 Quartic linear search produced a step of -0.17237. Iteration 1 RMS(Cart)= 0.05813251 RMS(Int)= 0.00088273 Iteration 2 RMS(Cart)= 0.00153843 RMS(Int)= 0.00003165 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00003164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80279 -0.00181 0.00472 -0.01185 -0.00708 2.79571 R2 5.10588 0.00011 -0.00535 -0.02686 -0.03226 5.07361 R3 2.62847 -0.00931 -0.01066 -0.00257 -0.01323 2.61524 R4 2.05401 -0.00025 -0.00070 0.00007 -0.00063 2.05338 R5 3.77943 -0.00089 -0.00056 -0.00696 -0.00749 3.77194 R6 2.92940 -0.00021 0.00188 -0.00717 -0.00529 2.92411 R7 2.05843 -0.00021 -0.00165 0.00299 0.00135 2.05978 R8 2.78234 0.00005 -0.00012 0.00377 0.00364 2.78598 R9 2.31286 -0.00154 0.00062 -0.00249 -0.00187 2.31098 R10 2.66099 -0.00014 0.00028 0.00043 0.00071 2.66170 R11 2.65786 0.00064 0.00003 0.00280 0.00283 2.66069 R12 2.62418 0.00070 0.00014 0.00184 0.00199 2.62617 R13 2.05028 -0.00012 0.00029 -0.00121 -0.00092 2.04936 R14 2.64208 0.00071 0.00034 0.00195 0.00229 2.64437 R15 2.05112 0.00014 -0.00047 0.00098 0.00050 2.05162 R16 2.63921 0.00091 0.00033 0.00245 0.00278 2.64199 R17 2.05266 -0.00001 -0.00039 0.00029 -0.00010 2.05255 R18 2.62890 0.00053 0.00004 0.00166 0.00170 2.63060 R19 2.05125 0.00008 -0.00038 0.00057 0.00019 2.05144 R20 2.05073 0.00005 -0.00055 0.00089 0.00035 2.05107 R21 2.71633 0.00285 -0.00194 0.01398 0.01204 2.72837 R22 2.71833 -0.00128 -0.00042 -0.00102 -0.00145 2.71688 R23 2.57618 0.00153 -0.00019 0.00465 0.00446 2.58064 R24 2.05176 0.00017 0.00023 -0.00048 -0.00025 2.05151 R25 2.69397 -0.00023 0.00042 -0.00097 -0.00055 2.69341 R26 2.04981 -0.00020 -0.00044 -0.00016 -0.00060 2.04921 R27 2.69381 0.00121 -0.00059 0.00280 0.00222 2.69603 R28 2.48050 0.00231 0.00012 0.00729 0.00741 2.48791 R29 2.58680 0.00027 0.00055 0.00073 0.00128 2.58808 R30 2.04631 0.00016 -0.00027 0.00077 0.00050 2.04681 R31 2.04745 0.00097 -0.00152 0.00582 0.00431 2.05175 R32 2.73360 0.00023 -0.00030 0.00168 0.00138 2.73498 R33 2.06598 0.00006 -0.00025 0.00047 0.00022 2.06620 R34 2.05648 0.00007 -0.00048 0.00092 0.00044 2.05692 R35 2.06570 -0.00006 -0.00016 -0.00031 -0.00047 2.06523 A1 2.23887 -0.00146 0.00100 -0.00953 -0.00855 2.23032 A2 1.97166 0.00226 0.00092 0.01427 0.01523 1.98689 A3 2.10608 0.00094 -0.00002 -0.00521 -0.00524 2.10084 A4 1.73111 0.00044 0.00168 0.00364 0.00526 1.73637 A5 2.07259 -0.00079 -0.00191 -0.00477 -0.00669 2.06590 A6 1.93511 0.00085 0.00149 -0.00144 -0.00009 1.93502 A7 2.01117 -0.00086 0.00111 -0.00294 -0.00199 2.00918 A8 1.95470 -0.00356 0.00291 -0.02038 -0.01749 1.93722 A9 1.85397 0.00094 0.00354 -0.00239 0.00117 1.85514 A10 1.94235 0.00128 -0.00457 0.02808 0.02350 1.96585 A11 2.09914 -0.00168 -0.00009 0.00035 0.00015 2.09929 A12 2.01851 0.00263 0.00277 -0.00059 0.00206 2.02058 A13 2.16378 -0.00092 -0.00251 0.00168 -0.00095 2.16283 A14 2.05413 -0.00112 -0.00036 -0.00574 -0.00610 2.04803 A15 2.14281 0.00100 -0.00049 0.00796 0.00747 2.15028 A16 2.08597 0.00012 0.00082 -0.00209 -0.00127 2.08469 A17 2.09680 0.00008 -0.00049 0.00147 0.00098 2.09778 A18 2.07343 -0.00014 -0.00021 -0.00002 -0.00023 2.07320 A19 2.11295 0.00006 0.00070 -0.00145 -0.00075 2.11220 A20 2.09311 0.00009 -0.00019 0.00124 0.00105 2.09416 A21 2.09462 -0.00022 0.00002 -0.00271 -0.00268 2.09194 A22 2.09545 0.00013 0.00017 0.00146 0.00163 2.09709 A23 2.10133 -0.00033 0.00045 -0.00280 -0.00234 2.09898 A24 2.09221 0.00010 -0.00010 0.00077 0.00067 2.09288 A25 2.08965 0.00023 -0.00036 0.00203 0.00167 2.09132 A26 2.09337 0.00009 -0.00019 0.00149 0.00131 2.09468 A27 2.09553 0.00016 0.00014 0.00154 0.00168 2.09720 A28 2.09427 -0.00025 0.00005 -0.00303 -0.00298 2.09129 A29 2.09579 -0.00005 -0.00040 0.00068 0.00028 2.09607 A30 2.11147 0.00002 0.00015 0.00047 0.00062 2.11209 A31 2.07567 0.00003 0.00028 -0.00119 -0.00090 2.07477 A32 2.06433 0.00105 -0.00316 0.00858 0.00543 2.06976 A33 2.16090 -0.00137 0.00114 -0.00326 -0.00212 2.15878 A34 2.05785 0.00032 0.00202 -0.00530 -0.00328 2.05457 A35 2.11461 -0.00014 -0.00187 0.00556 0.00369 2.11830 A36 2.06860 0.00062 0.00028 0.00357 0.00385 2.07245 A37 2.09998 -0.00048 0.00159 -0.00913 -0.00754 2.09244 A38 2.09089 -0.00066 0.00097 -0.00536 -0.00439 2.08650 A39 2.13251 0.00036 -0.00110 0.00379 0.00268 2.13519 A40 2.05976 0.00030 0.00013 0.00161 0.00173 2.06149 A41 2.10233 0.00014 0.00019 0.00087 0.00104 2.10338 A42 2.00638 0.00153 0.00005 0.00882 0.00886 2.01523 A43 2.17446 -0.00167 -0.00027 -0.00961 -0.00990 2.16456 A44 2.08197 0.00081 -0.00092 0.00495 0.00403 2.08600 A45 2.10286 -0.00037 -0.00013 -0.00200 -0.00213 2.10074 A46 2.09834 -0.00044 0.00104 -0.00295 -0.00190 2.09644 A47 2.11858 -0.00047 -0.00045 -0.00052 -0.00098 2.11761 A48 2.09042 -0.00011 0.00064 -0.00158 -0.00094 2.08948 A49 2.07416 0.00057 -0.00021 0.00215 0.00194 2.07609 A50 2.12354 -0.00038 -0.00073 -0.00131 -0.00204 2.12150 A51 1.91871 0.00006 0.00068 0.00264 0.00332 1.92203 A52 1.82949 0.00019 -0.00111 0.00422 0.00310 1.83259 A53 1.92690 0.00011 -0.00026 -0.00100 -0.00126 1.92564 A54 1.92024 0.00033 -0.00039 0.00328 0.00288 1.92312 A55 1.94041 -0.00022 0.00005 -0.00314 -0.00309 1.93733 A56 1.92511 -0.00044 0.00097 -0.00556 -0.00458 1.92052 D1 -2.49165 -0.00085 0.00211 -0.02422 -0.02209 -2.51373 D2 -0.26574 0.00096 -0.00199 0.01106 0.00902 -0.25672 D3 0.66279 -0.00124 -0.00071 -0.02111 -0.02180 0.64098 D4 2.88869 0.00057 -0.00481 0.01417 0.00931 2.89800 D5 3.10497 0.00063 0.01822 0.04360 0.06179 -3.11642 D6 -0.02046 0.00048 0.01808 0.04186 0.05990 0.03944 D7 -2.18783 0.00025 0.02061 0.04518 0.06583 -2.12201 D8 0.96992 0.00010 0.02047 0.04343 0.06393 1.03386 D9 -0.05011 0.00106 0.02118 0.04045 0.06164 0.01153 D10 3.10765 0.00091 0.02104 0.03870 0.05974 -3.11579 D11 3.09078 0.00040 0.02061 0.00153 0.02214 3.11293 D12 0.01032 -0.00009 0.01688 -0.02365 -0.00676 0.00356 D13 -1.24456 0.00013 0.01834 -0.01864 -0.00022 -1.24478 D14 1.95816 -0.00036 0.01462 -0.04382 -0.02911 1.92904 D15 0.82781 -0.00019 0.02162 -0.01630 0.00522 0.83303 D16 -2.25266 -0.00068 0.01790 -0.04148 -0.02367 -2.27633 D17 -3.10819 0.00003 -0.00183 -0.00400 -0.00584 -3.11403 D18 0.00780 0.00021 -0.00316 0.00183 -0.00134 0.00646 D19 -0.03305 0.00068 0.00234 0.02329 0.02564 -0.00742 D20 3.08294 0.00086 0.00101 0.02912 0.03014 3.11307 D21 3.11785 0.00009 -0.00033 0.00296 0.00262 3.12047 D22 -0.02176 0.00012 -0.00021 0.00354 0.00332 -0.01844 D23 0.00099 -0.00010 0.00098 -0.00283 -0.00184 -0.00085 D24 -3.13861 -0.00006 0.00110 -0.00225 -0.00114 -3.13975 D25 -3.11238 -0.00009 0.00016 -0.00370 -0.00356 -3.11594 D26 0.05361 -0.00004 -0.00180 -0.00163 -0.00345 0.05017 D27 0.00316 0.00007 -0.00122 0.00219 0.00097 0.00413 D28 -3.11403 0.00013 -0.00318 0.00425 0.00108 -3.11295 D29 -0.00415 0.00005 -0.00011 0.00143 0.00132 -0.00284 D30 3.13924 0.00004 0.00016 0.00082 0.00098 3.14022 D31 3.13541 0.00002 -0.00023 0.00084 0.00060 3.13601 D32 -0.00438 0.00000 0.00004 0.00023 0.00026 -0.00412 D33 0.00320 0.00002 -0.00054 0.00061 0.00008 0.00328 D34 -3.14154 0.00001 0.00014 0.00056 0.00071 -3.14083 D35 -3.14019 0.00003 -0.00081 0.00122 0.00041 -3.13978 D36 -0.00175 0.00002 -0.00012 0.00117 0.00105 -0.00070 D37 0.00096 -0.00005 0.00030 -0.00125 -0.00094 0.00001 D38 3.13635 -0.00003 0.00087 -0.00081 0.00006 3.13641 D39 -3.13749 -0.00004 -0.00038 -0.00120 -0.00158 -3.13907 D40 -0.00210 -0.00002 0.00019 -0.00076 -0.00057 -0.00267 D41 -0.00413 -0.00000 0.00058 -0.00017 0.00041 -0.00372 D42 3.11356 -0.00005 0.00250 -0.00217 0.00032 3.11389 D43 -3.13952 -0.00001 0.00002 -0.00063 -0.00061 -3.14013 D44 -0.02183 -0.00007 0.00193 -0.00263 -0.00070 -0.02253 D45 -3.11631 -0.00001 -0.00209 -0.00472 -0.00681 -3.12311 D46 0.02435 -0.00028 -0.00163 -0.00687 -0.00851 0.01584 D47 0.01009 0.00011 -0.00196 -0.00307 -0.00502 0.00506 D48 -3.13244 -0.00016 -0.00151 -0.00522 -0.00673 -3.13917 D49 3.12960 0.00003 0.00331 -0.00511 -0.00180 3.12779 D50 -0.02011 -0.00021 0.00187 0.00108 0.00293 -0.01718 D51 0.00411 -0.00013 0.00322 -0.00697 -0.00375 0.00036 D52 3.13759 -0.00036 0.00178 -0.00078 0.00098 3.13857 D53 -0.01319 -0.00007 0.00090 0.00454 0.00543 -0.00777 D54 3.13618 -0.00016 0.00048 -0.00102 -0.00056 3.13562 D55 3.12935 0.00021 0.00043 0.00672 0.00715 3.13650 D56 -0.00446 0.00012 0.00001 0.00117 0.00116 -0.00330 D57 0.00257 0.00004 -0.00097 0.00362 0.00266 0.00522 D58 -3.13298 0.00001 0.00124 -0.01027 -0.00909 3.14111 D59 3.13669 0.00013 -0.00057 0.00895 0.00840 -3.13809 D60 0.00115 0.00009 0.00164 -0.00493 -0.00335 -0.00220 D61 0.01131 -0.00004 0.00217 -0.01340 -0.01123 0.00008 D62 -3.13407 -0.00001 0.00077 -0.01269 -0.01192 3.13720 D63 -3.13694 0.00001 -0.00026 0.00196 0.00164 -3.13530 D64 0.00086 0.00004 -0.00166 0.00267 0.00095 0.00181 D65 -3.09087 -0.00117 -0.00698 -0.08594 -0.09293 3.09938 D66 0.05705 -0.00121 -0.00467 -0.10052 -0.10519 -0.04814 D67 -0.01443 0.00009 -0.00331 0.01497 0.01165 -0.00278 D68 3.13521 0.00033 -0.00189 0.00885 0.00696 -3.14102 D69 3.13094 0.00006 -0.00190 0.01427 0.01234 -3.13991 D70 -0.00261 0.00030 -0.00048 0.00815 0.00765 0.00504 D71 1.10174 -0.00055 0.00057 -0.02713 -0.02657 1.07516 D72 -3.11831 -0.00002 -0.00017 -0.01963 -0.01979 -3.13810 D73 -1.04533 -0.00038 0.00022 -0.02429 -0.02408 -1.06941 Item Value Threshold Converged? Maximum Force 0.009313 0.000450 NO RMS Force 0.001044 0.000300 NO Maximum Displacement 0.270320 0.001800 NO RMS Displacement 0.058030 0.001200 NO Predicted change in Energy=-5.493753D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382457 -0.230332 -0.251059 2 6 0 0.789645 0.206577 1.102458 3 35 0 2.748573 -0.166606 1.016146 4 6 0 0.521287 1.717926 1.297827 5 6 0 0.817923 2.364788 2.588978 6 6 0 0.518054 3.735696 2.709768 7 6 0 0.750208 4.398936 3.908730 8 6 0 1.280220 3.703665 5.001358 9 6 0 1.581768 2.342915 4.891569 10 6 0 1.355102 1.673997 3.691990 11 1 0 1.620145 0.623996 3.619180 12 1 0 1.997378 1.806271 5.738775 13 1 0 1.460529 4.223049 5.938098 14 1 0 0.518259 5.455990 3.995424 15 1 0 0.103075 4.256855 1.854041 16 8 0 0.028278 2.298430 0.341016 17 1 0 0.398950 -0.398080 1.920883 18 6 0 -0.182542 -1.439297 -0.617708 19 6 0 -0.475706 -1.670156 -2.012448 20 6 0 -1.052750 -2.833703 -2.434448 21 6 0 -1.365585 -3.848349 -1.483614 22 6 0 -1.086336 -3.653694 -0.098141 23 6 0 -0.513222 -2.480946 0.316441 24 1 0 -0.304203 -2.342787 1.372877 25 1 0 -1.328816 -4.424759 0.622848 26 8 0 -1.919803 -4.935576 -1.977650 27 6 0 -2.244003 -6.068942 -1.137993 28 1 0 -2.973405 -5.777248 -0.377480 29 1 0 -2.678532 -6.804263 -1.812727 30 1 0 -1.338355 -6.472015 -0.677882 31 1 0 -1.284663 -3.021357 -3.477001 32 1 0 -0.230757 -0.895555 -2.732548 33 1 0 0.574792 0.505987 -1.026652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479426 0.000000 3 Br 2.684841 1.996024 0.000000 4 C 2.492796 1.547373 2.931144 0.000000 5 C 3.871704 2.620766 3.550939 1.474277 0.000000 6 C 4.951188 3.887402 4.803283 2.462718 1.408510 7 C 6.234517 5.045056 5.762350 3.749270 2.425714 8 C 6.623459 5.260391 5.746040 4.270279 2.797479 9 C 5.874229 4.421398 4.762146 3.798712 2.426080 10 C 4.485549 3.029644 3.534080 2.535586 1.407974 11 H 4.152168 2.682883 2.945197 2.791569 2.176060 12 H 6.529460 5.051047 5.172984 4.680670 3.409440 13 H 7.700682 6.321831 6.719653 5.356298 3.883643 14 H 7.098262 5.999937 6.742699 4.609789 3.409314 15 H 4.964308 4.176244 5.221852 2.632572 2.151989 16 O 2.621189 2.352727 3.732587 1.222918 2.383542 17 H 2.178473 1.089987 2.528410 2.209219 2.873209 18 C 1.383926 2.571579 3.588963 3.759350 5.074921 19 C 2.431466 3.850439 4.672153 4.840560 6.255187 20 C 3.688434 5.014720 5.785331 6.093012 7.467163 21 C 4.202962 5.270219 6.060555 6.502317 7.743177 22 C 3.728289 4.456728 5.301692 5.778190 6.860680 23 C 2.487883 3.088375 4.060180 4.434394 5.515207 24 H 2.751569 2.787271 3.765960 4.144449 4.989923 25 H 4.613609 5.115386 5.908608 6.450663 7.387293 26 O 5.515509 6.577987 7.314344 7.807482 9.035737 27 C 6.463305 7.321528 8.025191 8.614834 9.715632 28 H 6.484294 7.221975 8.134035 8.437841 9.458689 29 H 7.417885 8.347360 9.028536 9.619880 10.755077 30 H 6.488604 7.231983 7.702654 8.627678 9.664936 31 H 4.579936 5.974425 6.678695 6.965720 8.380187 32 H 2.641276 4.118639 4.843602 4.862075 6.328365 33 H 1.086601 2.160768 3.057896 2.621996 4.072718 6 7 8 9 10 6 C 0.000000 7 C 1.389709 0.000000 8 C 2.415225 1.399340 0.000000 9 C 2.798497 2.425837 1.398080 0.000000 10 C 2.432286 2.799672 2.416527 1.392055 0.000000 11 H 3.424079 3.884688 3.392688 2.138955 1.085381 12 H 3.884066 3.409752 2.158287 1.085576 2.149266 13 H 3.398218 2.157273 1.086164 2.155186 3.399085 14 H 2.147632 1.085671 2.159429 3.409599 3.885338 15 H 1.084473 2.158869 3.405481 3.882819 3.408341 16 O 2.813645 4.202605 5.026016 4.808622 3.657787 17 H 4.210063 5.204447 5.204832 4.211542 2.888693 18 C 6.192212 7.446047 7.756522 6.911588 5.534478 19 C 7.246387 8.567210 9.008591 8.246416 6.861183 20 C 8.490429 9.787625 10.172076 9.349255 7.978117 21 C 8.868500 10.078276 10.299906 9.362777 8.042719 22 C 8.066071 9.180019 9.259385 8.244713 6.979255 23 C 6.740785 7.863432 7.963309 6.970682 5.669966 24 H 6.277845 7.279640 7.227438 6.155800 4.926067 25 H 8.623177 9.642455 9.594253 8.514392 7.336067 26 O 10.154113 11.353922 11.557820 10.602999 9.303563 27 C 10.888762 12.000465 12.067130 11.034105 9.809964 28 H 10.593276 11.652965 11.700980 10.698108 9.529828 29 H 11.906379 13.038519 13.134688 12.114809 10.883612 30 H 10.914202 11.982348 11.943834 10.828152 9.628500 31 H 9.337220 10.665386 11.121472 10.345280 8.967115 32 H 7.185263 8.549883 9.124099 8.479392 7.098749 33 H 4.939137 6.288387 6.860006 6.278028 4.923283 11 12 13 14 15 11 H 0.000000 12 H 2.456169 0.000000 13 H 4.284395 2.483697 0.000000 14 H 4.970300 4.306683 2.486363 0.000000 15 H 4.314498 4.968391 4.303876 2.489141 0.000000 16 O 4.010503 5.766748 6.089567 4.854376 2.475938 17 H 2.328126 4.689396 6.214482 6.211931 4.664808 18 C 5.045600 7.462617 8.817053 8.325689 6.215888 19 C 6.432026 8.847777 10.084148 9.373604 7.100295 20 C 7.466355 9.881003 11.234493 10.608031 8.366784 21 C 7.413161 9.769706 11.323259 10.960815 8.887701 22 C 6.280298 8.566802 10.245280 10.115253 8.234227 23 C 5.009990 7.354254 8.968961 8.808735 6.938443 24 H 4.189367 6.447715 8.189366 8.268925 6.629681 25 H 6.569954 8.721354 10.526961 10.602601 8.884625 26 O 8.646652 10.969961 12.568457 12.231370 10.162415 27 C 9.075117 11.282652 13.027651 12.915344 11.003777 28 H 8.834586 10.937414 12.631398 12.549886 10.729755 29 H 10.156932 12.370554 14.099954 13.938002 11.980436 30 H 8.807431 10.992299 12.883685 12.944656 11.117419 31 H 8.490130 10.909094 12.192686 11.443473 9.127880 32 H 6.788175 9.166666 10.209831 9.282713 6.906198 33 H 4.763449 7.034593 7.944106 7.051735 4.752885 16 17 18 19 20 16 O 0.000000 17 H 3.147148 0.000000 18 C 3.864479 2.804766 0.000000 19 C 4.641386 4.225434 1.443794 0.000000 20 C 5.933852 5.196980 2.449933 1.365615 0.000000 21 C 6.561632 5.158347 2.820091 2.411653 1.425292 22 C 6.071490 4.108717 2.447518 2.823448 2.476256 23 C 4.810016 2.782916 1.437712 2.466275 2.825406 24 H 4.766148 2.139304 2.189411 3.455758 3.911143 25 H 6.864575 4.569925 3.430146 3.906458 3.457561 26 O 7.842326 6.415922 4.134185 3.570658 2.319120 27 C 8.795660 6.964237 5.094500 4.820877 3.683293 28 H 8.645398 6.752089 5.163763 5.077384 4.072406 29 H 9.737784 8.028071 6.036629 5.590293 4.335326 30 H 8.934570 6.831142 5.164085 5.057971 4.050236 31 H 6.678413 6.233241 3.448644 2.150598 1.084397 32 H 4.440207 4.722122 2.184154 1.085611 2.126253 33 H 2.319923 3.088077 2.127186 2.609778 3.972948 21 22 23 24 25 21 C 0.000000 22 C 1.426677 0.000000 23 C 2.415888 1.369553 0.000000 24 H 3.398940 2.119930 1.085740 0.000000 25 H 2.184212 1.083126 2.130138 2.438644 0.000000 26 O 1.316546 2.422900 3.642326 4.534176 2.715288 27 C 2.412904 2.873136 4.240837 4.894029 2.577104 28 H 2.743952 2.854565 4.171287 4.688701 2.352564 29 H 3.251088 3.924408 5.283275 5.974134 3.662758 30 H 2.744735 2.888347 4.195016 4.724998 2.425541 31 H 2.159642 3.443237 3.908628 4.994304 4.333619 32 H 3.400979 3.908893 3.448128 4.353663 4.991962 33 H 4.788958 4.574322 3.451006 3.826994 5.536861 26 27 28 29 30 26 O 0.000000 27 C 1.447289 0.000000 28 H 2.092614 1.093386 0.000000 29 H 2.023575 1.088475 1.789314 0.000000 30 H 2.094784 1.092872 1.801758 1.787270 0.000000 31 H 2.513104 3.959680 4.478149 4.361543 4.443533 32 H 4.443480 5.775785 6.074486 6.461462 6.045273 33 H 6.061189 7.154558 7.245010 8.040011 7.243914 31 32 33 31 H 0.000000 32 H 2.486757 0.000000 33 H 4.680165 2.350173 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.578473 0.032189 -0.990378 2 6 0 0.618682 -0.072853 -0.127542 3 35 0 0.879637 -2.051744 -0.130429 4 6 0 1.827512 0.646679 -0.772033 5 6 0 3.121894 0.701000 -0.068389 6 6 0 4.170681 1.400858 -0.696198 7 6 0 5.408461 1.510733 -0.074007 8 6 0 5.614357 0.927929 1.181420 9 6 0 4.579984 0.230699 1.812743 10 6 0 3.339099 0.113881 1.192764 11 1 0 2.557275 -0.453495 1.687625 12 1 0 4.742985 -0.224890 2.784517 13 1 0 6.582038 1.015141 1.666950 14 1 0 6.213443 2.050331 -0.563413 15 1 0 3.991132 1.850347 -1.666664 16 8 0 1.616123 1.176157 -1.853928 17 1 0 0.465736 0.213883 0.912872 18 6 0 -1.897751 0.172962 -0.596752 19 6 0 -2.920528 0.225410 -1.614454 20 6 0 -4.237699 0.384638 -1.291019 21 6 0 -4.617077 0.492419 0.078621 22 6 0 -3.631962 0.441528 1.109333 23 6 0 -2.312774 0.287885 0.774949 24 1 0 -1.570870 0.249785 1.566756 25 1 0 -3.922572 0.527761 2.149176 26 8 0 -5.906207 0.644150 0.298653 27 6 0 -6.442137 0.715339 1.641172 28 1 0 -6.026845 1.579560 2.166670 29 1 0 -7.515902 0.835982 1.509825 30 1 0 -6.232842 -0.210308 2.183151 31 1 0 -5.017969 0.431554 -2.042614 32 1 0 -2.625909 0.137970 -2.655657 33 1 0 -0.359923 -0.022808 -2.053352 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6501012 0.1227983 0.1187006 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1663.4626049261 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.57D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999906 0.013656 -0.000290 0.000916 Ang= 1.57 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3340.01984365 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0070 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 -0.000027924 -0.004329741 -0.001215593 2 6 -0.002919620 -0.001042974 0.001292988 3 35 0.001340899 0.000608739 0.000209529 4 6 0.001627861 0.001091779 -0.001070159 5 6 -0.000772293 -0.000270179 0.000551988 6 6 0.000045274 -0.000460109 0.000357520 7 6 0.000177573 -0.000230472 0.000228618 8 6 -0.000168103 -0.000126905 -0.000568013 9 6 -0.000124532 0.000163462 -0.000402799 10 6 -0.000084403 0.000325121 -0.000447923 11 1 -0.000011740 -0.000018942 -0.000165238 12 1 0.000031775 0.000045120 0.000027285 13 1 -0.000016407 -0.000030103 -0.000022995 14 1 0.000037520 -0.000033715 0.000083186 15 1 -0.000073256 0.000011191 -0.000167232 16 8 0.000282205 0.001206467 0.001049375 17 1 0.000798678 0.000839438 -0.000391336 18 6 -0.000313204 0.001325592 -0.001007465 19 6 0.000084963 -0.000273174 0.000762011 20 6 -0.000238563 -0.000221674 0.001105525 21 6 -0.000992251 -0.000733326 -0.000081676 22 6 0.000690424 0.000491847 0.000309486 23 6 -0.000309700 -0.000079465 0.000350397 24 1 -0.000048183 -0.000362916 -0.000748856 25 1 0.000192499 0.000032750 -0.000091761 26 8 0.001670497 0.000389042 0.000005149 27 6 -0.001007810 0.000637680 0.000187629 28 1 -0.000143620 -0.000385400 -0.000149457 29 1 -0.000098050 0.000360742 -0.000171986 30 1 0.000483872 0.000364071 0.000025650 31 1 0.000180997 0.000166136 -0.000055305 32 1 0.000075656 0.000422576 0.000020227 33 1 -0.000371032 0.000117342 0.000191234 ------------------------------------------------------------------- Cartesian Forces: Max 0.004329741 RMS 0.000771911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002871993 RMS 0.000589302 Search for a local minimum. Step number 17 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 17 DE= -3.85D-04 DEPred=-5.49D-04 R= 7.00D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 5.0454D+00 6.9686D-01 Trust test= 7.00D-01 RLast= 2.32D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00587 0.01012 0.01177 0.01505 0.01744 Eigenvalues --- 0.02010 0.02100 0.02399 0.02636 0.02731 Eigenvalues --- 0.02780 0.02803 0.02806 0.02823 0.02829 Eigenvalues --- 0.02831 0.02839 0.02841 0.02850 0.02853 Eigenvalues --- 0.02857 0.02860 0.02863 0.02905 0.03012 Eigenvalues --- 0.03071 0.04711 0.06958 0.09553 0.10307 Eigenvalues --- 0.10840 0.13356 0.14949 0.15311 0.15746 Eigenvalues --- 0.15913 0.15994 0.15999 0.16000 0.16003 Eigenvalues --- 0.16030 0.16046 0.16064 0.16102 0.16151 Eigenvalues --- 0.16553 0.18927 0.20411 0.21196 0.22013 Eigenvalues --- 0.22049 0.22420 0.22900 0.23640 0.23908 Eigenvalues --- 0.24755 0.25003 0.25792 0.27080 0.30389 Eigenvalues --- 0.31959 0.31979 0.32067 0.32189 0.32370 Eigenvalues --- 0.32843 0.33170 0.33236 0.33244 0.33267 Eigenvalues --- 0.33289 0.33306 0.33323 0.33414 0.35332 Eigenvalues --- 0.43031 0.44138 0.45192 0.50223 0.50292 Eigenvalues --- 0.50620 0.50810 0.51491 0.52001 0.54517 Eigenvalues --- 0.56063 0.56315 0.56405 0.56638 0.56786 Eigenvalues --- 0.56982 0.63546 0.99058 RFO step: Lambda=-3.46547469D-04 EMin= 5.86854372D-03 Quartic linear search produced a step of -0.21925. Iteration 1 RMS(Cart)= 0.05457684 RMS(Int)= 0.00056385 Iteration 2 RMS(Cart)= 0.00150680 RMS(Int)= 0.00001677 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00001677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79571 0.00076 0.00155 -0.00149 0.00003 2.79574 R2 5.07361 0.00067 0.00707 0.01369 0.02080 5.09441 R3 2.61524 -0.00208 0.00290 -0.00679 -0.00389 2.61135 R4 2.05338 -0.00012 0.00014 -0.00019 -0.00005 2.05333 R5 3.77194 0.00060 0.00164 -0.00219 -0.00057 3.77137 R6 2.92411 0.00140 0.00116 0.00169 0.00285 2.92696 R7 2.05978 -0.00105 -0.00030 -0.00120 -0.00150 2.05828 R8 2.78598 -0.00093 -0.00080 -0.00037 -0.00117 2.78481 R9 2.31098 -0.00036 0.00041 -0.00195 -0.00154 2.30944 R10 2.66170 -0.00051 -0.00016 -0.00079 -0.00094 2.66076 R11 2.66069 -0.00098 -0.00062 -0.00009 -0.00071 2.65998 R12 2.62617 -0.00021 -0.00044 0.00060 0.00016 2.62633 R13 2.04936 0.00017 0.00020 -0.00010 0.00010 2.04946 R14 2.64437 -0.00057 -0.00050 0.00048 -0.00002 2.64435 R15 2.05162 -0.00003 -0.00011 0.00025 0.00014 2.05176 R16 2.64199 -0.00035 -0.00061 0.00078 0.00017 2.64216 R17 2.05255 -0.00004 0.00002 -0.00005 -0.00002 2.05253 R18 2.63060 -0.00047 -0.00037 0.00024 -0.00013 2.63047 R19 2.05144 0.00001 -0.00004 0.00018 0.00013 2.05158 R20 2.05107 0.00003 -0.00008 0.00049 0.00042 2.05149 R21 2.72837 -0.00165 -0.00264 0.00383 0.00119 2.72956 R22 2.71688 -0.00009 0.00032 0.00028 0.00059 2.71748 R23 2.58064 -0.00085 -0.00098 0.00033 -0.00065 2.57999 R24 2.05151 0.00030 0.00006 0.00018 0.00024 2.05175 R25 2.69341 -0.00076 0.00012 -0.00039 -0.00027 2.69314 R26 2.04921 -0.00001 0.00013 -0.00021 -0.00008 2.04914 R27 2.69603 -0.00006 -0.00049 0.00222 0.00173 2.69776 R28 2.48791 -0.00147 -0.00162 -0.00082 -0.00245 2.48546 R29 2.58808 -0.00074 -0.00028 -0.00099 -0.00127 2.58681 R30 2.04681 -0.00013 -0.00011 -0.00016 -0.00027 2.04654 R31 2.05175 -0.00078 -0.00094 0.00092 -0.00003 2.05173 R32 2.73498 -0.00066 -0.00030 -0.00045 -0.00075 2.73423 R33 2.06620 -0.00011 -0.00005 -0.00019 -0.00024 2.06596 R34 2.05692 -0.00010 -0.00010 0.00001 -0.00009 2.05683 R35 2.06523 0.00028 0.00010 0.00033 0.00044 2.06566 A1 2.23032 0.00091 0.00187 0.00061 0.00249 2.23280 A2 1.98689 -0.00039 -0.00334 0.00165 -0.00172 1.98517 A3 2.10084 0.00090 0.00115 0.00685 0.00799 2.10883 A4 1.73637 -0.00037 -0.00115 0.00750 0.00633 1.74270 A5 2.06590 -0.00051 0.00147 -0.00211 -0.00069 2.06521 A6 1.93502 0.00244 0.00002 0.00796 0.00800 1.94303 A7 2.00918 -0.00050 0.00044 0.00079 0.00121 2.01038 A8 1.93722 -0.00157 0.00383 -0.02503 -0.02120 1.91601 A9 1.85514 0.00047 -0.00026 -0.00385 -0.00417 1.85098 A10 1.96585 -0.00080 -0.00515 0.00897 0.00374 1.96959 A11 2.09929 -0.00212 -0.00003 -0.01196 -0.01197 2.08732 A12 2.02058 0.00287 -0.00045 0.01387 0.01343 2.03401 A13 2.16283 -0.00076 0.00021 -0.00197 -0.00174 2.16109 A14 2.04803 0.00044 0.00134 -0.00052 0.00082 2.04884 A15 2.15028 -0.00078 -0.00164 0.00035 -0.00129 2.14898 A16 2.08469 0.00034 0.00028 0.00028 0.00056 2.08525 A17 2.09778 -0.00015 -0.00022 -0.00004 -0.00026 2.09753 A18 2.07320 -0.00001 0.00005 -0.00030 -0.00025 2.07295 A19 2.11220 0.00015 0.00016 0.00034 0.00051 2.11271 A20 2.09416 -0.00016 -0.00023 0.00030 0.00007 2.09422 A21 2.09194 0.00017 0.00059 -0.00080 -0.00022 2.09173 A22 2.09709 -0.00001 -0.00036 0.00051 0.00015 2.09724 A23 2.09898 0.00012 0.00051 -0.00072 -0.00021 2.09877 A24 2.09288 -0.00005 -0.00015 0.00012 -0.00003 2.09285 A25 2.09132 -0.00007 -0.00037 0.00061 0.00024 2.09156 A26 2.09468 -0.00003 -0.00029 0.00023 -0.00006 2.09462 A27 2.09720 -0.00004 -0.00037 0.00068 0.00031 2.09751 A28 2.09129 0.00007 0.00065 -0.00091 -0.00025 2.09104 A29 2.09607 -0.00012 -0.00006 -0.00004 -0.00010 2.09597 A30 2.11209 -0.00011 -0.00014 -0.00034 -0.00048 2.11161 A31 2.07477 0.00022 0.00020 0.00030 0.00050 2.07526 A32 2.06976 -0.00100 -0.00119 -0.00009 -0.00129 2.06847 A33 2.15878 0.00063 0.00047 0.00161 0.00207 2.16084 A34 2.05457 0.00037 0.00072 -0.00145 -0.00073 2.05384 A35 2.11830 -0.00017 -0.00081 0.00217 0.00136 2.11966 A36 2.07245 -0.00020 -0.00084 0.00047 -0.00038 2.07207 A37 2.09244 0.00038 0.00165 -0.00266 -0.00101 2.09143 A38 2.08650 0.00029 0.00096 -0.00220 -0.00124 2.08526 A39 2.13519 -0.00038 -0.00059 0.00128 0.00069 2.13588 A40 2.06149 0.00009 -0.00038 0.00093 0.00055 2.06204 A41 2.10338 -0.00005 -0.00023 0.00071 0.00049 2.10387 A42 2.01523 -0.00093 -0.00194 -0.00080 -0.00274 2.01249 A43 2.16456 0.00098 0.00217 0.00009 0.00226 2.16683 A44 2.08600 -0.00031 -0.00088 0.00107 0.00019 2.08619 A45 2.10074 0.00017 0.00047 0.00042 0.00088 2.10162 A46 2.09644 0.00013 0.00042 -0.00148 -0.00106 2.09538 A47 2.11761 -0.00012 0.00021 -0.00030 -0.00009 2.11752 A48 2.08948 0.00027 0.00021 0.00007 0.00027 2.08975 A49 2.07609 -0.00015 -0.00042 0.00022 -0.00022 2.07587 A50 2.12150 0.00025 0.00045 0.00114 0.00158 2.12308 A51 1.92203 0.00067 -0.00073 0.00208 0.00135 1.92338 A52 1.83259 -0.00054 -0.00068 -0.00100 -0.00168 1.83091 A53 1.92564 -0.00072 0.00028 -0.00169 -0.00142 1.92422 A54 1.92312 -0.00015 -0.00063 0.00121 0.00058 1.92370 A55 1.93733 0.00019 0.00068 0.00036 0.00104 1.93836 A56 1.92052 0.00051 0.00100 -0.00102 -0.00002 1.92050 D1 -2.51373 -0.00027 0.00484 -0.01460 -0.00977 -2.52350 D2 -0.25672 0.00039 -0.00198 0.00604 0.00407 -0.25264 D3 0.64098 -0.00079 0.00478 -0.02766 -0.02288 0.61810 D4 2.89800 -0.00013 -0.00204 -0.00702 -0.00904 2.88896 D5 -3.11642 -0.00047 -0.01355 -0.01266 -0.02618 3.14058 D6 0.03944 -0.00052 -0.01313 -0.01825 -0.03136 0.00809 D7 -2.12201 0.00027 -0.01443 -0.01530 -0.02977 -2.15178 D8 1.03386 0.00022 -0.01402 -0.02089 -0.03495 0.99891 D9 0.01153 0.00007 -0.01351 0.00095 -0.01255 -0.00102 D10 -3.11579 0.00003 -0.01310 -0.00464 -0.01772 -3.13352 D11 3.11293 -0.00029 -0.00485 -0.05553 -0.06035 3.05257 D12 0.00356 0.00011 0.00148 -0.05373 -0.05218 -0.04862 D13 -1.24478 -0.00001 0.00005 -0.05515 -0.05519 -1.29997 D14 1.92904 0.00038 0.00638 -0.05335 -0.04702 1.88202 D15 0.83303 -0.00104 -0.00115 -0.07130 -0.07243 0.76060 D16 -2.27633 -0.00064 0.00519 -0.06950 -0.06426 -2.34060 D17 -3.11403 0.00041 0.00128 0.01611 0.01736 -3.09667 D18 0.00646 0.00047 0.00029 0.02206 0.02233 0.02879 D19 -0.00742 0.00005 -0.00562 0.01443 0.00884 0.00142 D20 3.11307 0.00011 -0.00661 0.02038 0.01380 3.12687 D21 3.12047 0.00005 -0.00057 0.00327 0.00271 3.12318 D22 -0.01844 0.00004 -0.00073 0.00364 0.00292 -0.01552 D23 -0.00085 -0.00000 0.00040 -0.00245 -0.00204 -0.00289 D24 -3.13975 -0.00000 0.00025 -0.00208 -0.00183 -3.14158 D25 -3.11594 -0.00008 0.00078 -0.00447 -0.00368 -3.11962 D26 0.05017 -0.00003 0.00076 -0.00051 0.00025 0.05041 D27 0.00413 -0.00001 -0.00021 0.00159 0.00138 0.00551 D28 -3.11295 0.00004 -0.00024 0.00555 0.00531 -3.10764 D29 -0.00284 0.00000 -0.00029 0.00127 0.00098 -0.00185 D30 3.14022 0.00000 -0.00021 0.00075 0.00054 3.14076 D31 3.13601 0.00001 -0.00013 0.00089 0.00076 3.13677 D32 -0.00412 0.00001 -0.00006 0.00037 0.00032 -0.00381 D33 0.00328 0.00001 -0.00002 0.00077 0.00076 0.00403 D34 -3.14083 -0.00000 -0.00016 0.00009 -0.00007 -3.14090 D35 -3.13978 0.00001 -0.00009 0.00129 0.00120 -3.13858 D36 -0.00070 -0.00000 -0.00023 0.00060 0.00038 -0.00033 D37 0.00001 -0.00002 0.00021 -0.00163 -0.00142 -0.00141 D38 3.13641 -0.00003 -0.00001 -0.00188 -0.00190 3.13452 D39 -3.13907 -0.00001 0.00035 -0.00094 -0.00059 -3.13966 D40 -0.00267 -0.00002 0.00012 -0.00120 -0.00107 -0.00374 D41 -0.00372 0.00002 -0.00009 0.00043 0.00034 -0.00338 D42 3.11389 -0.00003 -0.00007 -0.00345 -0.00352 3.11036 D43 -3.14013 0.00003 0.00013 0.00068 0.00081 -3.13932 D44 -0.02253 -0.00002 0.00015 -0.00320 -0.00305 -0.02558 D45 -3.12311 -0.00004 0.00149 -0.00197 -0.00047 -3.12359 D46 0.01584 -0.00006 0.00187 -0.00787 -0.00600 0.00984 D47 0.00506 0.00001 0.00110 0.00331 0.00441 0.00947 D48 -3.13917 -0.00001 0.00148 -0.00259 -0.00112 -3.14029 D49 3.12779 0.00005 0.00039 0.00066 0.00106 3.12886 D50 -0.01718 -0.00010 -0.00064 -0.00508 -0.00571 -0.02289 D51 0.00036 0.00001 0.00082 -0.00489 -0.00407 -0.00371 D52 3.13857 -0.00014 -0.00022 -0.01063 -0.01084 3.12773 D53 -0.00777 0.00002 -0.00119 -0.00102 -0.00220 -0.00997 D54 3.13562 0.00004 0.00012 -0.00205 -0.00192 3.13370 D55 3.13650 0.00004 -0.00157 0.00495 0.00338 3.13988 D56 -0.00330 0.00007 -0.00025 0.00391 0.00366 0.00037 D57 0.00522 -0.00007 -0.00058 0.00013 -0.00045 0.00477 D58 3.14111 0.00004 0.00199 0.00074 0.00275 -3.13933 D59 -3.13809 -0.00009 -0.00184 0.00112 -0.00073 -3.13881 D60 -0.00220 0.00002 0.00073 0.00173 0.00247 0.00027 D61 0.00008 0.00009 0.00246 -0.00169 0.00077 0.00085 D62 3.13720 0.00015 0.00261 0.00259 0.00521 -3.14078 D63 -3.13530 -0.00002 -0.00036 -0.00236 -0.00271 -3.13801 D64 0.00181 0.00005 -0.00021 0.00193 0.00173 0.00354 D65 3.09938 0.00080 0.02037 0.02055 0.04092 3.14031 D66 -0.04814 0.00091 0.02306 0.02118 0.04424 -0.00389 D67 -0.00278 -0.00006 -0.00255 0.00413 0.00158 -0.00120 D68 -3.14102 0.00009 -0.00153 0.00982 0.00830 -3.13272 D69 -3.13991 -0.00013 -0.00270 -0.00015 -0.00285 3.14043 D70 0.00504 0.00002 -0.00168 0.00554 0.00387 0.00891 D71 1.07516 0.00029 0.00583 -0.00203 0.00380 1.07896 D72 -3.13810 0.00016 0.00434 -0.00012 0.00422 -3.13388 D73 -1.06941 0.00008 0.00528 -0.00275 0.00253 -1.06688 Item Value Threshold Converged? Maximum Force 0.002872 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.205653 0.001800 NO RMS Displacement 0.054640 0.001200 NO Predicted change in Energy=-2.113408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402009 -0.223101 -0.277722 2 6 0 0.825824 0.228411 1.065880 3 35 0 2.786857 -0.130998 0.975913 4 6 0 0.579159 1.745909 1.254009 5 6 0 0.830848 2.366936 2.566507 6 6 0 0.538561 3.737668 2.701262 7 6 0 0.733185 4.377039 3.919809 8 6 0 1.218769 3.657667 5.017457 9 6 0 1.514360 2.296799 4.892781 10 6 0 1.324384 1.651847 3.673940 11 1 0 1.587370 0.601994 3.589224 12 1 0 1.897251 1.741328 5.743355 13 1 0 1.369782 4.158478 5.969353 14 1 0 0.506758 5.434412 4.017472 15 1 0 0.158858 4.277499 1.840677 16 8 0 0.137105 2.351093 0.288670 17 1 0 0.448149 -0.367542 1.895666 18 6 0 -0.168289 -1.432439 -0.626756 19 6 0 -0.506782 -1.660853 -2.012254 20 6 0 -1.091478 -2.825252 -2.420022 21 6 0 -1.364758 -3.845383 -1.463098 22 6 0 -1.037586 -3.655290 -0.086564 23 6 0 -0.457630 -2.481553 0.313223 24 1 0 -0.205187 -2.350478 1.361027 25 1 0 -1.245494 -4.432195 0.638726 26 8 0 -1.926191 -4.932690 -1.945222 27 6 0 -2.261434 -6.054659 -1.095346 28 1 0 -2.992958 -5.751854 -0.341422 29 1 0 -2.696153 -6.793660 -1.765847 30 1 0 -1.359415 -6.457902 -0.627766 31 1 0 -1.358399 -3.009711 -3.454700 32 1 0 -0.294564 -0.880477 -2.736686 33 1 0 0.575052 0.510370 -1.060488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479443 0.000000 3 Br 2.695846 1.995725 0.000000 4 C 2.500917 1.548882 2.911022 0.000000 5 C 3.870638 2.612507 3.549033 1.473659 0.000000 6 C 4.957891 3.882251 4.795648 2.462375 1.408012 7 C 6.236204 5.036328 5.762508 3.748741 2.425176 8 C 6.615617 5.246824 5.757341 4.269363 2.797074 9 C 5.858440 4.404257 4.780722 3.797201 2.425625 10 C 4.470105 3.012757 3.549185 2.533825 1.407600 11 H 4.127849 2.662100 2.967397 2.788953 2.175614 12 H 6.507543 5.031466 5.198607 4.678847 3.408954 13 H 7.691605 6.307564 6.733659 5.355375 3.883225 14 H 7.104021 5.993007 6.739713 4.609449 3.408774 15 H 4.980174 4.176154 5.204714 2.632447 2.151430 16 O 2.649047 2.363084 3.695168 1.222105 2.381191 17 H 2.178671 1.089194 2.524174 2.212592 2.841453 18 C 1.381868 2.571323 3.604883 3.768003 5.062652 19 C 2.429327 3.849684 4.702941 4.842909 6.243187 20 C 3.686616 5.015219 5.816602 6.097954 7.451149 21 C 4.200894 5.271640 6.081229 6.513374 7.723426 22 C 3.726780 4.459099 5.308093 5.795166 6.840836 23 C 2.487730 3.091546 4.060907 4.453251 5.499574 24 H 2.753166 2.792985 3.745228 4.172174 4.978006 25 H 4.612007 5.118014 5.905408 6.471236 7.365848 26 O 5.511923 6.578548 7.334991 7.817643 9.013406 27 C 6.462932 7.326597 8.053887 8.627705 9.689924 28 H 6.488217 7.233752 8.169189 8.457061 9.433573 29 H 7.415211 8.350598 9.053822 9.631793 10.729657 30 H 6.488288 7.235364 7.732597 8.637225 9.637343 31 H 4.577926 5.974270 6.715687 6.967208 8.363974 32 H 2.638912 4.116359 4.882649 4.856639 6.319501 33 H 1.086575 2.159590 3.074144 2.623637 4.082568 6 7 8 9 10 6 C 0.000000 7 C 1.389796 0.000000 8 C 2.415335 1.399327 0.000000 9 C 2.798400 2.425759 1.398171 0.000000 10 C 2.431927 2.799400 2.416507 1.391987 0.000000 11 H 3.423584 3.884570 3.393060 2.139382 1.085601 12 H 3.884037 3.409888 2.158616 1.085647 2.149108 13 H 3.398298 2.157233 1.086151 2.155403 3.399145 14 H 2.147641 1.085746 2.159572 3.409698 3.885141 15 H 1.084526 2.159294 3.405808 3.882769 3.407836 16 O 2.811469 4.200588 5.023799 4.805998 3.654946 17 H 4.184484 5.166183 5.151868 4.149484 2.829837 18 C 6.189131 7.431954 7.725946 6.870502 5.498807 19 C 7.242513 8.554708 8.982261 8.211427 6.830809 20 C 8.482717 9.767080 10.133192 9.300693 7.938336 21 C 8.858170 10.049143 10.245388 9.295855 7.990005 22 C 8.056800 9.149041 9.198995 8.169067 6.919971 23 C 6.736010 7.840012 7.913922 6.906066 5.617383 24 H 6.278129 7.258608 7.175997 6.085007 4.869061 25 H 8.612988 9.606418 9.523221 8.425742 7.268587 26 O 10.141001 11.319979 11.496256 10.529063 9.246477 27 C 10.869400 11.955745 11.991974 10.948110 9.746507 28 H 10.572633 11.603306 11.618749 10.606300 9.464532 29 H 11.888115 12.995058 13.060247 12.029222 10.820470 30 H 10.891941 11.935466 11.867616 10.741499 9.564281 31 H 9.328528 10.645289 11.084816 10.300107 8.930002 32 H 7.182801 8.544394 9.111073 8.460263 7.080239 33 H 4.956565 6.307098 6.874682 6.286098 4.927400 11 12 13 14 15 11 H 0.000000 12 H 2.456500 0.000000 13 H 4.284967 2.484333 0.000000 14 H 4.970250 4.307088 2.486495 0.000000 15 H 4.313629 4.968407 4.304239 2.489562 0.000000 16 O 4.007028 5.763985 6.087389 4.852573 2.473912 17 H 2.259638 4.620817 6.158669 6.178039 4.654365 18 C 4.999574 7.410639 8.782521 8.317342 6.228855 19 C 6.393943 8.803618 10.054460 9.366303 7.110005 20 C 7.418442 9.819719 11.189813 10.593287 8.376513 21 C 7.349842 9.684267 11.259700 10.938639 8.900424 22 C 6.206954 8.469045 10.174701 10.092115 8.250749 23 C 4.941910 7.270800 8.911861 8.792839 6.956864 24 H 4.110379 6.353576 8.129189 8.256396 6.655274 25 H 6.486417 8.605026 10.442937 10.575265 8.903687 26 O 8.579506 10.875452 12.496131 12.204497 10.173890 27 C 9.003860 11.173178 12.938465 12.876433 11.010518 28 H 8.763605 10.820649 12.532920 12.505219 10.737012 29 H 10.085685 12.261056 14.011227 13.900760 11.988688 30 H 8.735483 10.882299 12.793671 12.903021 11.119675 31 H 8.446231 10.852458 12.150666 11.428708 9.134906 32 H 6.764357 9.142703 10.195893 9.281087 6.911046 33 H 4.759517 7.039584 7.959834 7.073650 4.772969 16 17 18 19 20 16 O 0.000000 17 H 3.173351 0.000000 18 C 3.904661 2.806530 0.000000 19 C 4.669534 4.225681 1.444423 0.000000 20 C 5.970006 5.199611 2.451125 1.365273 0.000000 21 C 6.612155 5.163652 2.820161 2.410367 1.425150 22 C 6.131666 4.116543 2.447152 2.822731 2.477275 23 C 4.869166 2.791703 1.438026 2.466537 2.826751 24 H 4.834447 2.155162 2.189849 3.456237 3.912449 25 H 6.931602 4.579271 3.429337 3.905602 3.458601 26 O 7.893095 6.421097 4.132836 3.567090 2.315918 27 C 8.850149 6.973613 5.095660 4.819238 3.681389 28 H 8.709309 6.770273 5.168899 5.070408 4.062167 29 H 9.791572 8.036684 6.035753 5.585675 4.330264 30 H 8.982082 6.835749 5.164693 5.065122 4.059571 31 H 6.707277 6.234667 3.449843 2.150655 1.084357 32 H 4.447714 4.719471 2.184585 1.085737 2.125441 33 H 2.323851 3.086370 2.124897 2.605846 3.968883 21 22 23 24 25 21 C 0.000000 22 C 1.427593 0.000000 23 C 2.416243 1.368881 0.000000 24 H 3.399269 2.119185 1.085727 0.000000 25 H 2.185460 1.082983 2.128775 2.436699 0.000000 26 O 1.315251 2.424042 3.642158 4.534419 2.718571 27 C 2.412502 2.876180 4.243213 4.897231 2.582930 28 H 2.746602 2.878196 4.189429 4.715862 2.399129 29 H 3.249092 3.926856 5.284674 5.976965 3.669182 30 H 2.742820 2.872474 4.184498 4.707278 2.391750 31 H 2.159830 3.444420 3.909932 4.995569 4.335013 32 H 3.399708 3.908300 3.448475 4.354325 4.991229 33 H 4.785138 4.571854 3.450380 3.828441 5.534498 26 27 28 29 30 26 O 0.000000 27 C 1.446890 0.000000 28 H 2.093130 1.093261 0.000000 29 H 2.021936 1.088428 1.789535 0.000000 30 H 2.093608 1.093103 1.802487 1.787409 0.000000 31 H 2.509733 3.956479 4.459106 4.354317 4.458876 32 H 4.439488 5.773624 6.062090 6.455687 6.057154 33 H 6.055235 7.151676 7.243149 8.034125 7.244738 31 32 33 31 H 0.000000 32 H 2.486146 0.000000 33 H 4.675623 2.345278 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.583048 -0.168528 -0.990917 2 6 0 0.622858 -0.121513 -0.135153 3 35 0 0.895516 -2.064939 0.227714 4 6 0 1.840477 0.443238 -0.908131 5 6 0 3.109961 0.675802 -0.196797 6 6 0 4.169571 1.242042 -0.931028 7 6 0 5.385523 1.506467 -0.312099 8 6 0 5.558309 1.211876 1.044912 9 6 0 4.512873 0.647069 1.781755 10 6 0 3.293809 0.377141 1.166412 11 1 0 2.504202 -0.088495 1.747991 12 1 0 4.650353 0.412910 2.832897 13 1 0 6.508926 1.419652 1.527489 14 1 0 6.199232 1.942464 -0.883614 15 1 0 4.015412 1.467584 -1.980582 16 8 0 1.662308 0.711408 -2.087063 17 1 0 0.483358 0.349705 0.836874 18 6 0 -1.896151 0.051940 -0.621167 19 6 0 -2.922942 -0.045742 -1.632361 20 6 0 -4.236661 0.180738 -1.337711 21 6 0 -4.609211 0.509278 -0.001926 22 6 0 -3.620827 0.608138 1.023426 23 6 0 -2.305509 0.385701 0.716349 24 1 0 -1.562820 0.455218 1.505262 25 1 0 -3.906350 0.857200 2.037969 26 8 0 -5.895066 0.707911 0.190443 27 6 0 -6.424131 1.047155 1.493707 28 1 0 -6.006856 1.998404 1.834623 29 1 0 -7.498303 1.139519 1.344380 30 1 0 -6.212714 0.247036 2.207840 31 1 0 -5.018718 0.118575 -2.086277 32 1 0 -2.632904 -0.298002 -2.647777 33 1 0 -0.373214 -0.408256 -2.029737 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6342578 0.1232652 0.1192419 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1663.3936769991 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.57D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.995637 0.093299 0.000948 -0.000614 Ang= 10.71 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3340.02012045 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0070 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 0.000356916 -0.002347059 0.000143061 2 6 -0.002217925 -0.001116131 0.000241895 3 35 0.001649998 0.000053427 -0.000321199 4 6 -0.000621286 0.000970831 -0.000726221 5 6 0.000026295 -0.000062343 0.000864135 6 6 -0.000025768 -0.000238719 0.000433762 7 6 0.000099917 -0.000187070 0.000238593 8 6 -0.000136719 -0.000155956 -0.000628603 9 6 -0.000095124 0.000127726 -0.000242039 10 6 0.000117975 0.000418841 -0.000215629 11 1 0.000026440 0.000191850 0.000068271 12 1 0.000017191 0.000113186 0.000035367 13 1 -0.000000578 -0.000047970 -0.000014398 14 1 0.000035796 -0.000085300 0.000110962 15 1 -0.000033369 0.000018593 -0.000110682 16 8 0.000976049 0.000095672 0.000375162 17 1 0.000095190 0.000782675 -0.000492515 18 6 -0.000469215 -0.000056120 -0.001606241 19 6 0.000206734 0.000071666 0.000471534 20 6 0.000360521 -0.000053833 0.001401118 21 6 -0.000623218 -0.000222290 0.000082706 22 6 0.000249074 0.000140787 -0.000102106 23 6 -0.000200449 0.000239693 0.000537481 24 1 -0.000123338 -0.000173846 -0.000702757 25 1 0.000009478 -0.000161520 -0.000134646 26 8 0.000338489 0.000278903 0.000168333 27 6 0.000062264 -0.000074206 -0.000004030 28 1 -0.000033983 -0.000012749 -0.000073823 29 1 -0.000132918 0.000201183 -0.000036658 30 1 0.000154940 0.000111990 0.000054427 31 1 0.000138237 0.000171064 -0.000049196 32 1 0.000189455 0.000394525 0.000115137 33 1 -0.000397068 0.000612499 0.000118797 ------------------------------------------------------------------- Cartesian Forces: Max 0.002347059 RMS 0.000534627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001771532 RMS 0.000335819 Search for a local minimum. Step number 18 out of a maximum of 174 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 15 16 17 18 DE= -2.77D-04 DEPred=-2.11D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 5.0454D+00 5.4262D-01 Trust test= 1.31D+00 RLast= 1.81D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00323 0.00991 0.01200 0.01502 0.01848 Eigenvalues --- 0.01999 0.02069 0.02355 0.02632 0.02746 Eigenvalues --- 0.02777 0.02799 0.02807 0.02824 0.02830 Eigenvalues --- 0.02833 0.02839 0.02843 0.02850 0.02853 Eigenvalues --- 0.02857 0.02860 0.02864 0.02906 0.03048 Eigenvalues --- 0.03136 0.04568 0.07309 0.10296 0.10568 Eigenvalues --- 0.10900 0.13150 0.15168 0.15346 0.15902 Eigenvalues --- 0.15928 0.15998 0.16000 0.16001 0.16013 Eigenvalues --- 0.16037 0.16052 0.16087 0.16126 0.16209 Eigenvalues --- 0.16830 0.18913 0.20018 0.20991 0.22019 Eigenvalues --- 0.22042 0.22565 0.23221 0.23677 0.23926 Eigenvalues --- 0.24726 0.24965 0.25789 0.27082 0.30718 Eigenvalues --- 0.31959 0.31979 0.32065 0.32204 0.32435 Eigenvalues --- 0.32717 0.33184 0.33237 0.33244 0.33268 Eigenvalues --- 0.33291 0.33307 0.33339 0.33485 0.34537 Eigenvalues --- 0.43026 0.44387 0.45252 0.49892 0.50437 Eigenvalues --- 0.50485 0.50655 0.51236 0.52200 0.54912 Eigenvalues --- 0.56279 0.56357 0.56467 0.56667 0.56787 Eigenvalues --- 0.57194 0.62923 0.98974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 RFO step: Lambda=-3.18167336D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.25123 -1.25123 Iteration 1 RMS(Cart)= 0.06657916 RMS(Int)= 0.00108028 Iteration 2 RMS(Cart)= 0.00266802 RMS(Int)= 0.00007113 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00007112 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79574 -0.00015 0.00004 -0.00914 -0.00919 2.78656 R2 5.09441 0.00025 0.02602 -0.02773 -0.00160 5.09281 R3 2.61135 -0.00083 -0.00487 0.00331 -0.00156 2.60980 R4 2.05333 0.00026 -0.00006 0.00179 0.00173 2.05506 R5 3.77137 0.00133 -0.00071 0.02529 0.02450 3.79587 R6 2.92696 0.00110 0.00357 0.00080 0.00437 2.93133 R7 2.05828 -0.00084 -0.00188 -0.00183 -0.00371 2.05457 R8 2.78481 0.00053 -0.00146 0.00011 -0.00135 2.78346 R9 2.30944 -0.00060 -0.00192 -0.00056 -0.00249 2.30696 R10 2.66076 -0.00017 -0.00118 0.00008 -0.00110 2.65966 R11 2.65998 -0.00048 -0.00089 -0.00027 -0.00115 2.65883 R12 2.62633 -0.00020 0.00020 -0.00066 -0.00046 2.62588 R13 2.04946 0.00011 0.00013 0.00012 0.00025 2.04970 R14 2.64435 -0.00065 -0.00003 -0.00144 -0.00148 2.64287 R15 2.05176 -0.00008 0.00018 -0.00010 0.00008 2.05184 R16 2.64216 -0.00049 0.00022 -0.00123 -0.00102 2.64114 R17 2.05253 -0.00003 -0.00003 0.00008 0.00005 2.05258 R18 2.63047 -0.00036 -0.00016 -0.00091 -0.00107 2.62941 R19 2.05158 -0.00002 0.00017 0.00004 0.00020 2.05178 R20 2.05149 -0.00018 0.00052 -0.00029 0.00023 2.05172 R21 2.72956 -0.00177 0.00149 -0.00597 -0.00449 2.72508 R22 2.71748 -0.00002 0.00074 -0.00192 -0.00117 2.71630 R23 2.57999 -0.00063 -0.00081 0.00037 -0.00044 2.57955 R24 2.05175 0.00024 0.00030 0.00074 0.00104 2.05278 R25 2.69314 -0.00031 -0.00033 -0.00175 -0.00209 2.69105 R26 2.04914 -0.00002 -0.00009 0.00012 0.00002 2.04916 R27 2.69776 -0.00056 0.00217 -0.00282 -0.00065 2.69711 R28 2.48546 -0.00062 -0.00306 0.00260 -0.00046 2.48501 R29 2.58681 -0.00031 -0.00159 0.00079 -0.00080 2.58602 R30 2.04654 0.00002 -0.00034 0.00063 0.00029 2.04683 R31 2.05173 -0.00073 -0.00003 -0.00145 -0.00149 2.05024 R32 2.73423 -0.00022 -0.00094 -0.00072 -0.00167 2.73256 R33 2.06596 -0.00003 -0.00030 0.00050 0.00020 2.06616 R34 2.05683 -0.00006 -0.00011 0.00021 0.00010 2.05693 R35 2.06566 0.00011 0.00055 0.00042 0.00096 2.06663 A1 2.23280 0.00048 0.00311 0.00369 0.00661 2.23941 A2 1.98517 -0.00046 -0.00216 -0.00537 -0.00786 1.97731 A3 2.10883 0.00023 0.00999 -0.00183 0.00805 2.11688 A4 1.74270 -0.00029 0.00792 0.00423 0.01215 1.75485 A5 2.06521 -0.00002 -0.00087 0.00168 0.00048 2.06569 A6 1.94303 0.00104 0.01001 0.00720 0.01700 1.96003 A7 2.01038 -0.00022 0.00151 0.00284 0.00398 2.01436 A8 1.91601 -0.00044 -0.02653 -0.00085 -0.02734 1.88868 A9 1.85098 0.00039 -0.00522 0.00197 -0.00322 1.84776 A10 1.96959 -0.00045 0.00468 0.00619 0.01050 1.98009 A11 2.08732 -0.00037 -0.01498 0.00183 -0.01320 2.07412 A12 2.03401 0.00049 0.01681 -0.00577 0.01099 2.04500 A13 2.16109 -0.00012 -0.00218 0.00490 0.00267 2.16376 A14 2.04884 -0.00001 0.00102 0.00087 0.00187 2.05071 A15 2.14898 0.00011 -0.00162 0.00043 -0.00121 2.14777 A16 2.08525 -0.00010 0.00070 -0.00125 -0.00056 2.08469 A17 2.09753 0.00004 -0.00032 0.00064 0.00032 2.09785 A18 2.07295 -0.00006 -0.00031 0.00010 -0.00021 2.07274 A19 2.11271 0.00003 0.00063 -0.00075 -0.00012 2.11259 A20 2.09422 -0.00011 0.00008 -0.00029 -0.00021 2.09401 A21 2.09173 0.00017 -0.00027 0.00108 0.00081 2.09254 A22 2.09724 -0.00007 0.00019 -0.00079 -0.00060 2.09663 A23 2.09877 0.00014 -0.00026 0.00039 0.00013 2.09890 A24 2.09285 -0.00003 -0.00004 -0.00003 -0.00007 2.09278 A25 2.09156 -0.00011 0.00030 -0.00036 -0.00006 2.09149 A26 2.09462 0.00001 -0.00007 -0.00012 -0.00019 2.09444 A27 2.09751 -0.00012 0.00039 -0.00090 -0.00052 2.09700 A28 2.09104 0.00011 -0.00032 0.00101 0.00069 2.09173 A29 2.09597 0.00003 -0.00013 0.00061 0.00048 2.09644 A30 2.11161 0.00006 -0.00060 0.00045 -0.00016 2.11145 A31 2.07526 -0.00009 0.00062 -0.00111 -0.00051 2.07476 A32 2.06847 -0.00059 -0.00161 0.00040 -0.00122 2.06725 A33 2.16084 0.00009 0.00259 -0.00362 -0.00104 2.15980 A34 2.05384 0.00049 -0.00091 0.00321 0.00229 2.05613 A35 2.11966 -0.00049 0.00170 -0.00328 -0.00159 2.11807 A36 2.07207 -0.00015 -0.00047 -0.00041 -0.00089 2.07118 A37 2.09143 0.00063 -0.00126 0.00371 0.00244 2.09387 A38 2.08526 0.00055 -0.00155 0.00254 0.00099 2.08624 A39 2.13588 -0.00049 0.00086 -0.00290 -0.00204 2.13384 A40 2.06204 -0.00005 0.00069 0.00037 0.00105 2.06310 A41 2.10387 -0.00015 0.00061 -0.00084 -0.00024 2.10363 A42 2.01249 -0.00001 -0.00343 0.00444 0.00100 2.01349 A43 2.16683 0.00016 0.00283 -0.00359 -0.00077 2.16606 A44 2.08619 -0.00035 0.00024 -0.00056 -0.00032 2.08587 A45 2.10162 -0.00002 0.00110 -0.00175 -0.00067 2.10095 A46 2.09538 0.00037 -0.00133 0.00231 0.00097 2.09635 A47 2.11752 -0.00005 -0.00011 -0.00105 -0.00117 2.11635 A48 2.08975 0.00009 0.00034 0.00045 0.00076 2.09051 A49 2.07587 -0.00004 -0.00027 0.00060 0.00031 2.07618 A50 2.12308 -0.00011 0.00198 -0.00461 -0.00263 2.12045 A51 1.92338 -0.00001 0.00169 -0.00297 -0.00128 1.92210 A52 1.83091 -0.00018 -0.00210 0.00142 -0.00069 1.83022 A53 1.92422 -0.00013 -0.00177 0.00232 0.00055 1.92477 A54 1.92370 -0.00005 0.00073 0.00024 0.00097 1.92467 A55 1.93836 0.00008 0.00130 -0.00094 0.00035 1.93871 A56 1.92050 0.00026 -0.00002 0.00007 0.00004 1.92055 D1 -2.52350 -0.00009 -0.01222 -0.00412 -0.01641 -2.53991 D2 -0.25264 0.00005 0.00510 0.01410 0.01924 -0.23341 D3 0.61810 -0.00057 -0.02863 -0.03122 -0.05982 0.55828 D4 2.88896 -0.00042 -0.01131 -0.01300 -0.02418 2.86478 D5 3.14058 -0.00031 -0.03276 0.00230 -0.03046 3.11012 D6 0.00809 -0.00034 -0.03923 0.00218 -0.03706 -0.02897 D7 -2.15178 0.00042 -0.03725 0.02400 -0.01333 -2.16511 D8 0.99891 0.00039 -0.04373 0.02388 -0.01992 0.97899 D9 -0.00102 0.00018 -0.01570 0.03048 0.01485 0.01383 D10 -3.13352 0.00016 -0.02218 0.03036 0.00826 -3.12526 D11 3.05257 0.00002 -0.07551 0.00475 -0.07055 2.98203 D12 -0.04862 -0.00011 -0.06529 -0.02052 -0.08559 -0.13421 D13 -1.29997 -0.00012 -0.06906 -0.01707 -0.08627 -1.38624 D14 1.88202 -0.00026 -0.05884 -0.04235 -0.10131 1.78071 D15 0.76060 -0.00021 -0.09063 -0.01126 -0.10198 0.65862 D16 -2.34060 -0.00035 -0.08041 -0.03653 -0.11702 -2.45762 D17 -3.09667 0.00027 0.02173 0.00173 0.02344 -3.07322 D18 0.02879 0.00031 0.02794 0.00513 0.03305 0.06184 D19 0.00142 0.00043 0.01106 0.02868 0.03975 0.04117 D20 3.12687 0.00047 0.01727 0.03208 0.04936 -3.10696 D21 3.12318 0.00000 0.00339 0.00016 0.00356 3.12673 D22 -0.01552 0.00002 0.00366 0.00139 0.00505 -0.01047 D23 -0.00289 -0.00003 -0.00256 -0.00312 -0.00568 -0.00857 D24 -3.14158 -0.00001 -0.00229 -0.00190 -0.00419 3.13741 D25 -3.11962 -0.00003 -0.00461 -0.00117 -0.00576 -3.12538 D26 0.05041 0.00001 0.00031 0.00104 0.00136 0.05178 D27 0.00551 0.00001 0.00173 0.00232 0.00405 0.00956 D28 -3.10764 0.00005 0.00665 0.00453 0.01117 -3.09647 D29 -0.00185 0.00003 0.00123 0.00182 0.00305 0.00120 D30 3.14076 0.00002 0.00067 0.00133 0.00201 -3.14042 D31 3.13677 0.00001 0.00095 0.00057 0.00153 3.13830 D32 -0.00381 0.00000 0.00039 0.00008 0.00048 -0.00333 D33 0.00403 -0.00000 0.00095 0.00030 0.00125 0.00528 D34 -3.14090 -0.00001 -0.00009 -0.00071 -0.00079 3.14149 D35 -3.13858 0.00000 0.00150 0.00079 0.00230 -3.13628 D36 -0.00033 -0.00000 0.00047 -0.00021 0.00026 -0.00007 D37 -0.00141 -0.00002 -0.00178 -0.00111 -0.00288 -0.00429 D38 3.13452 -0.00003 -0.00237 -0.00176 -0.00413 3.13039 D39 -3.13966 -0.00001 -0.00074 -0.00010 -0.00084 -3.14050 D40 -0.00374 -0.00002 -0.00134 -0.00075 -0.00209 -0.00583 D41 -0.00338 0.00002 0.00043 -0.00023 0.00020 -0.00318 D42 3.11036 -0.00002 -0.00441 -0.00236 -0.00677 3.10360 D43 -3.13932 0.00002 0.00102 0.00043 0.00145 -3.13788 D44 -0.02558 -0.00001 -0.00382 -0.00171 -0.00552 -0.03110 D45 -3.12359 -0.00002 -0.00059 0.00004 -0.00055 -3.12413 D46 0.00984 0.00000 -0.00750 0.00204 -0.00545 0.00438 D47 0.00947 -0.00000 0.00551 0.00012 0.00563 0.01511 D48 -3.14029 0.00002 -0.00140 0.00212 0.00073 -3.13956 D49 3.12886 0.00005 0.00133 -0.00335 -0.00201 3.12685 D50 -0.02289 -0.00005 -0.00715 -0.00335 -0.01049 -0.03338 D51 -0.00371 0.00003 -0.00509 -0.00345 -0.00854 -0.01225 D52 3.12773 -0.00007 -0.01357 -0.00345 -0.01703 3.11070 D53 -0.00997 0.00002 -0.00276 0.00396 0.00120 -0.00877 D54 3.13370 0.00004 -0.00240 0.00236 -0.00004 3.13366 D55 3.13988 0.00000 0.00423 0.00195 0.00619 -3.13712 D56 0.00037 0.00002 0.00458 0.00036 0.00494 0.00531 D57 0.00477 -0.00007 -0.00057 -0.00493 -0.00550 -0.00073 D58 -3.13933 0.00006 0.00343 -0.00164 0.00179 -3.13754 D59 -3.13881 -0.00009 -0.00091 -0.00340 -0.00431 3.14006 D60 0.00027 0.00004 0.00310 -0.00012 0.00298 0.00325 D61 0.00085 0.00010 0.00096 0.00170 0.00265 0.00350 D62 -3.14078 0.00011 0.00651 0.00287 0.00937 -3.13141 D63 -3.13801 -0.00004 -0.00339 -0.00190 -0.00530 3.13988 D64 0.00354 -0.00003 0.00216 -0.00074 0.00142 0.00497 D65 3.14031 -0.00007 0.05120 -0.05737 -0.00617 3.13414 D66 -0.00389 0.00006 0.05536 -0.05395 0.00141 -0.00249 D67 -0.00120 -0.00008 0.00197 0.00250 0.00447 0.00327 D68 -3.13272 0.00001 0.01038 0.00250 0.01288 -3.11984 D69 3.14043 -0.00009 -0.00356 0.00134 -0.00223 3.13820 D70 0.00891 0.00000 0.00484 0.00134 0.00618 0.01509 D71 1.07896 0.00004 0.00475 -0.01111 -0.00636 1.07260 D72 -3.13388 -0.00012 0.00528 -0.01152 -0.00624 -3.14012 D73 -1.06688 0.00002 0.00316 -0.00947 -0.00631 -1.07319 Item Value Threshold Converged? Maximum Force 0.001772 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.327585 0.001800 NO RMS Displacement 0.066516 0.001200 NO Predicted change in Energy=-1.697970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420437 -0.216784 -0.303785 2 6 0 0.856703 0.252731 1.024228 3 35 0 2.829066 -0.106733 0.900136 4 6 0 0.652624 1.779781 1.205002 5 6 0 0.847021 2.369327 2.540747 6 6 0 0.572825 3.741524 2.691574 7 6 0 0.720176 4.351574 3.931327 8 6 0 1.143493 3.601631 5.033288 9 6 0 1.425722 2.240095 4.892075 10 6 0 1.281003 1.624434 3.652692 11 1 0 1.539384 0.574390 3.555516 12 1 0 1.764238 1.661875 5.746436 13 1 0 1.258377 4.079678 6.001822 14 1 0 0.506237 5.410274 4.042332 15 1 0 0.242711 4.305941 1.826163 16 8 0 0.310455 2.416757 0.221382 17 1 0 0.499993 -0.334233 1.867024 18 6 0 -0.160601 -1.424679 -0.636455 19 6 0 -0.542349 -1.648372 -2.008946 20 6 0 -1.139329 -2.812154 -2.399535 21 6 0 -1.382651 -3.833545 -1.437529 22 6 0 -1.006790 -3.648812 -0.073111 23 6 0 -0.411826 -2.477363 0.309524 24 1 0 -0.111259 -2.354548 1.344740 25 1 0 -1.184482 -4.431070 0.654679 26 8 0 -1.956815 -4.920977 -1.903444 27 6 0 -2.256298 -6.044584 -1.043934 28 1 0 -2.956284 -5.742664 -0.260151 29 1 0 -2.717951 -6.781600 -1.698512 30 1 0 -1.335574 -6.449307 -0.614453 31 1 0 -1.438888 -2.992910 -3.425912 32 1 0 -0.357166 -0.862847 -2.736048 33 1 0 0.555763 0.524583 -1.087814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474582 0.000000 3 Br 2.695001 2.008688 0.000000 4 C 2.513289 1.551196 2.896339 0.000000 5 C 3.867985 2.603824 3.570852 1.472946 0.000000 6 C 4.966246 3.877152 4.807178 2.462661 1.407430 7 C 6.236659 5.026965 5.788958 3.748537 2.424687 8 C 6.602079 5.231629 5.803108 4.268005 2.796288 9 C 5.834708 4.385617 4.838652 3.795271 2.424941 10 C 4.447962 2.995066 3.601389 2.531833 1.406992 11 H 4.095388 2.641389 3.029563 2.786436 2.175068 12 H 6.476136 5.010843 5.267680 4.676987 3.408550 13 H 7.676093 6.291526 6.783826 5.354058 3.882467 14 H 7.110546 5.985985 6.760643 4.610027 3.408555 15 H 5.002330 4.177152 5.197928 2.633506 2.150883 16 O 2.687645 2.371910 3.629340 1.220790 2.381094 17 H 2.175440 1.087232 2.532036 2.220500 2.807768 18 C 1.381045 2.570307 3.610567 3.784291 5.050187 19 C 2.425691 3.843395 4.712308 4.848676 6.226713 20 C 3.682525 5.009973 5.827117 6.106526 7.429652 21 C 4.197317 5.269973 6.090350 6.529528 7.698944 22 C 3.724111 4.460807 5.311056 5.818663 6.818127 23 C 2.485765 3.094088 4.058582 4.478639 5.482103 24 H 2.751431 2.799569 3.727715 4.206628 4.966259 25 H 4.610275 5.122597 5.904973 6.500191 7.343681 26 O 5.508146 6.576809 7.344499 7.834014 8.986705 27 C 6.455694 7.322858 8.055955 8.645243 9.657868 28 H 6.476072 7.220337 8.159672 8.471013 9.386935 29 H 7.408884 8.347053 9.059593 9.648234 10.696719 30 H 6.482626 7.239384 7.737341 8.659171 9.617032 31 H 4.572925 5.967216 6.727565 6.971252 8.341461 32 H 2.634002 4.105809 4.893425 4.851292 6.304092 33 H 1.087492 2.150626 3.085192 2.615704 4.080976 6 7 8 9 10 6 C 0.000000 7 C 1.389554 0.000000 8 C 2.414302 1.398546 0.000000 9 C 2.797129 2.424702 1.397632 0.000000 10 C 2.430500 2.798117 2.415422 1.391421 0.000000 11 H 3.422188 3.883227 3.391862 2.138664 1.085724 12 H 3.882858 3.408690 2.157906 1.085754 2.149112 13 H 3.397362 2.156510 1.086179 2.154903 3.398109 14 H 2.147954 1.085789 2.158536 3.408453 3.883898 15 H 1.084656 2.159114 3.404866 3.881631 3.406573 16 O 2.815261 4.204174 5.025168 4.805248 3.652893 17 H 4.158964 5.125096 5.092184 4.078611 2.763143 18 C 6.188969 7.416569 7.688331 6.819944 5.456381 19 C 7.238058 8.536988 8.944141 8.161959 6.788963 20 C 8.473581 9.739434 10.079424 9.234300 7.884845 21 C 8.846189 10.012126 10.175201 9.210861 7.924326 22 C 8.047094 9.111756 9.125127 8.077711 6.850016 23 C 6.731883 7.812379 7.854115 6.828672 5.555824 24 H 6.280448 7.235592 7.117293 6.004718 4.805969 25 H 8.603974 9.565510 9.440126 8.323048 7.192762 26 O 10.126806 11.277901 11.417750 10.435593 9.175866 27 C 10.850155 11.903475 11.897087 10.836484 9.663572 28 H 10.541210 11.531630 11.495413 10.462880 9.356231 29 H 11.867528 12.940764 12.963000 11.916243 10.737245 30 H 10.882318 11.897448 11.792545 10.651400 9.499489 31 H 9.317898 10.617531 11.032439 10.236173 8.878305 32 H 7.178036 8.532570 9.085490 8.425865 7.048841 33 H 4.963142 6.313847 6.876157 6.281631 4.920167 11 12 13 14 15 11 H 0.000000 12 H 2.456280 0.000000 13 H 4.283739 2.483322 0.000000 14 H 4.968919 4.305465 2.485116 0.000000 15 H 4.312366 4.967361 4.303359 2.490060 0.000000 16 O 4.002628 5.762773 6.089117 4.857893 2.479703 17 H 2.181039 4.542312 6.095432 6.142585 4.647481 18 C 4.945588 7.346640 8.739459 8.309771 6.250372 19 C 6.343305 8.742084 10.011272 9.356387 7.125884 20 C 7.355734 9.736760 11.127854 10.574207 8.392488 21 C 7.273148 9.576633 11.177569 10.910772 8.918785 22 C 6.122530 8.351594 10.087880 10.064449 8.273245 23 C 4.863834 7.171371 8.842319 8.774480 6.981535 24 H 4.023783 6.246925 8.059998 8.243225 6.687240 25 H 6.394446 8.470237 10.343709 10.544514 8.929985 26 O 8.498395 10.756433 12.403325 12.171837 10.192346 27 C 8.909150 11.030111 12.825610 12.834152 11.027959 28 H 8.641499 10.639061 12.387657 12.445418 10.749918 29 H 9.992012 12.116499 13.895095 13.856207 12.005100 30 H 8.659466 10.763876 12.702881 12.873522 11.141048 31 H 8.386660 10.773068 12.090446 11.409280 9.147967 32 H 6.726539 9.100940 10.168033 9.275987 6.920260 33 H 4.746631 7.032839 7.962116 7.084548 4.784133 16 17 18 19 20 16 O 0.000000 17 H 3.211232 0.000000 18 C 3.964140 2.809424 0.000000 19 C 4.714543 4.223339 1.442048 0.000000 20 C 6.025994 5.199135 2.447744 1.365040 0.000000 21 C 6.684675 5.168134 2.817404 2.409898 1.424044 22 C 6.213935 4.125646 2.445437 2.822220 2.475846 23 C 4.947916 2.801826 1.437405 2.465678 2.824951 24 H 4.919871 2.174416 2.189115 3.454235 3.909723 25 H 7.022487 4.592529 3.428375 3.905208 3.457045 26 O 7.968547 6.425774 4.129861 3.566762 2.315496 27 C 8.932164 6.977029 5.089353 4.816176 3.678842 28 H 8.802250 6.761794 5.157756 5.064444 4.057854 29 H 9.872539 8.039699 6.030308 5.583874 4.328970 30 H 9.056221 6.849903 5.160227 5.061897 4.056342 31 H 6.754810 6.232415 3.445930 2.149269 1.084369 32 H 4.466309 4.711946 2.182335 1.086287 2.127162 33 H 2.313978 3.077620 2.125212 2.603088 3.965825 21 22 23 24 25 21 C 0.000000 22 C 1.427247 0.000000 23 C 2.415352 1.368461 0.000000 24 H 3.397777 2.118347 1.084941 0.000000 25 H 2.184867 1.083136 2.129109 2.437198 0.000000 26 O 1.315010 2.423030 3.640807 4.532476 2.716709 27 C 2.409745 2.871148 4.237805 4.891147 2.576335 28 H 2.739940 2.867007 4.178635 4.706290 2.386728 29 H 3.246871 3.922291 5.279856 5.971182 3.662516 30 H 2.742605 2.871224 4.181314 4.701535 2.388892 31 H 2.159513 3.443572 3.908212 4.992917 4.334080 32 H 3.400415 3.908305 3.447486 4.351836 4.991363 33 H 4.782576 4.570385 3.449705 3.827746 5.533827 26 27 28 29 30 26 O 0.000000 27 C 1.446009 0.000000 28 H 2.091535 1.093367 0.000000 29 H 2.020704 1.088480 1.790272 0.000000 30 H 2.093618 1.093612 1.803212 1.787895 0.000000 31 H 2.510697 3.956601 4.459336 4.355926 4.456642 32 H 4.440780 5.772379 6.057895 6.456116 6.055327 33 H 6.052473 7.145878 7.231728 8.029351 7.241297 31 32 33 31 H 0.000000 32 H 2.486605 0.000000 33 H 4.670984 2.339888 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.582040 -0.419410 -0.922701 2 6 0 0.629983 -0.175032 -0.119165 3 35 0 0.890676 -1.992266 0.696020 4 6 0 1.866301 0.142907 -1.000437 5 6 0 3.102211 0.609330 -0.348866 6 6 0 4.178889 0.970100 -1.180412 7 6 0 5.365289 1.434507 -0.625758 8 6 0 5.492116 1.543034 0.762790 9 6 0 4.431443 1.179969 1.597375 10 6 0 3.241633 0.713205 1.047342 11 1 0 2.442460 0.402557 1.713388 12 1 0 4.535499 1.255087 2.675518 13 1 0 6.420045 1.906100 1.195128 14 1 0 6.192390 1.712488 -1.271953 15 1 0 4.060672 0.881943 -2.254997 16 8 0 1.738580 0.013284 -2.207588 17 1 0 0.505978 0.510298 0.715712 18 6 0 -1.890593 -0.100937 -0.616844 19 6 0 -2.915756 -0.405571 -1.584182 20 6 0 -4.225325 -0.098225 -1.352013 21 6 0 -4.593071 0.526585 -0.126339 22 6 0 -3.604725 0.831334 0.857193 23 6 0 -2.293974 0.522362 0.613975 24 1 0 -1.553000 0.739339 1.376192 25 1 0 -3.888479 1.298029 1.792533 26 8 0 -5.875537 0.781547 0.013390 27 6 0 -6.395768 1.405106 1.209833 28 1 0 -5.957006 2.398381 1.337674 29 1 0 -7.467806 1.485398 1.039313 30 1 0 -6.201200 0.773987 2.081510 31 1 0 -5.006932 -0.314036 -2.071993 32 1 0 -2.626744 -0.878469 -2.518451 33 1 0 -0.373554 -0.876026 -1.887416 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6140704 0.1240650 0.1198272 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1662.9256962219 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.54D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.992438 0.122735 0.001525 -0.000117 Ang= 14.10 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3340.02021662 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0069 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 -0.002209984 0.001485492 -0.000276039 2 6 0.001654391 -0.001985271 0.000317881 3 35 -0.000595995 0.000107662 0.000190072 4 6 -0.000028526 0.000445267 -0.001675852 5 6 0.000167561 0.000186724 0.001169353 6 6 -0.000489394 0.000140060 -0.000038785 7 6 -0.000036271 0.000233396 0.000068606 8 6 0.000013032 0.000034121 -0.000022450 9 6 0.000161121 -0.000112890 0.000240330 10 6 0.000361946 -0.000078273 -0.000075157 11 1 -0.000018018 0.000238830 0.000217931 12 1 0.000015809 0.000097098 -0.000054110 13 1 -0.000023843 -0.000067371 -0.000015702 14 1 0.000001520 -0.000112405 0.000002757 15 1 0.000004915 -0.000007913 -0.000068307 16 8 0.000239141 -0.000471808 0.000252168 17 1 -0.000377974 0.000351787 -0.000002847 18 6 0.000849912 -0.000596650 -0.000457081 19 6 -0.000253047 0.000364174 -0.000423676 20 6 -0.000010167 0.000367681 0.000307600 21 6 0.000038077 -0.000541671 0.000175611 22 6 0.000165725 -0.000281003 0.000163268 23 6 -0.000063518 -0.000146353 0.000250874 24 1 -0.000214687 0.000171308 -0.000095043 25 1 0.000022934 0.000042739 -0.000124287 26 8 0.000344885 0.000392192 -0.000040146 27 6 -0.000150650 -0.000448826 0.000095406 28 1 -0.000040551 -0.000300103 -0.000080022 29 1 -0.000172580 0.000124129 0.000131821 30 1 -0.000105828 0.000250935 -0.000078815 31 1 0.000027909 0.000030031 -0.000018026 32 1 0.000238407 -0.000129975 0.000162388 33 1 0.000483751 0.000216887 -0.000199722 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209984 RMS 0.000490454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001533433 RMS 0.000312779 Search for a local minimum. Step number 19 out of a maximum of 174 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 16 17 18 19 DE= -9.62D-05 DEPred=-1.70D-04 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 5.0454D+00 8.0451D-01 Trust test= 5.66D-01 RLast= 2.68D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00333 0.00941 0.01332 0.01496 0.01862 Eigenvalues --- 0.02045 0.02234 0.02438 0.02706 0.02744 Eigenvalues --- 0.02777 0.02791 0.02820 0.02824 0.02833 Eigenvalues --- 0.02835 0.02838 0.02849 0.02850 0.02854 Eigenvalues --- 0.02857 0.02861 0.02869 0.02910 0.03047 Eigenvalues --- 0.03281 0.04486 0.07365 0.10302 0.10652 Eigenvalues --- 0.10903 0.13089 0.15330 0.15478 0.15876 Eigenvalues --- 0.15909 0.15999 0.16000 0.16001 0.16020 Eigenvalues --- 0.16041 0.16052 0.16088 0.16129 0.16212 Eigenvalues --- 0.16839 0.18855 0.20069 0.21197 0.22021 Eigenvalues --- 0.22041 0.22567 0.23199 0.23698 0.23925 Eigenvalues --- 0.24696 0.24963 0.25979 0.27037 0.30798 Eigenvalues --- 0.31958 0.31978 0.32085 0.32184 0.32428 Eigenvalues --- 0.33032 0.33214 0.33238 0.33244 0.33268 Eigenvalues --- 0.33297 0.33309 0.33343 0.33484 0.34950 Eigenvalues --- 0.42987 0.44861 0.45020 0.49616 0.50395 Eigenvalues --- 0.50493 0.50649 0.51245 0.52930 0.55032 Eigenvalues --- 0.56286 0.56370 0.56502 0.56688 0.56797 Eigenvalues --- 0.57513 0.63143 0.98955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 RFO step: Lambda=-1.57540011D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.74550 0.57744 -0.32293 Iteration 1 RMS(Cart)= 0.02031628 RMS(Int)= 0.00009012 Iteration 2 RMS(Cart)= 0.00016509 RMS(Int)= 0.00001270 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78656 0.00024 0.00235 0.00053 0.00287 2.78943 R2 5.09281 0.00028 0.00712 0.00324 0.01036 5.10318 R3 2.60980 0.00034 -0.00086 -0.00137 -0.00223 2.60757 R4 2.05506 0.00035 -0.00046 0.00088 0.00042 2.05548 R5 3.79587 -0.00085 -0.00642 -0.00558 -0.01199 3.78388 R6 2.93133 0.00047 -0.00019 0.00187 0.00167 2.93301 R7 2.05457 -0.00007 0.00046 -0.00093 -0.00048 2.05410 R8 2.78346 0.00153 -0.00003 0.00418 0.00414 2.78761 R9 2.30696 -0.00052 0.00014 -0.00092 -0.00078 2.30618 R10 2.65966 0.00029 -0.00002 0.00057 0.00055 2.66020 R11 2.65883 0.00029 0.00006 0.00055 0.00061 2.65944 R12 2.62588 0.00009 0.00017 0.00045 0.00062 2.62650 R13 2.04970 0.00005 -0.00003 -0.00002 -0.00005 2.04966 R14 2.64287 0.00004 0.00037 0.00004 0.00041 2.64328 R15 2.05184 -0.00011 0.00003 -0.00028 -0.00026 2.05159 R16 2.64114 0.00002 0.00031 0.00022 0.00054 2.64168 R17 2.05258 -0.00005 -0.00002 -0.00020 -0.00023 2.05235 R18 2.62941 0.00015 0.00023 0.00034 0.00057 2.62998 R19 2.05178 -0.00009 -0.00001 -0.00022 -0.00023 2.05155 R20 2.05172 -0.00025 0.00008 -0.00067 -0.00060 2.05112 R21 2.72508 -0.00022 0.00153 0.00156 0.00308 2.72816 R22 2.71630 0.00041 0.00049 0.00094 0.00143 2.71774 R23 2.57955 -0.00012 -0.00010 -0.00024 -0.00034 2.57921 R24 2.05278 -0.00016 -0.00019 -0.00013 -0.00032 2.05247 R25 2.69105 0.00042 0.00045 0.00072 0.00117 2.69222 R26 2.04916 0.00000 -0.00003 -0.00017 -0.00020 2.04896 R27 2.69711 0.00001 0.00073 0.00041 0.00113 2.69824 R28 2.48501 0.00003 -0.00067 -0.00015 -0.00082 2.48419 R29 2.58602 0.00023 -0.00021 0.00013 -0.00008 2.58594 R30 2.04683 -0.00012 -0.00016 -0.00018 -0.00034 2.04649 R31 2.05024 -0.00013 0.00037 -0.00058 -0.00021 2.05003 R32 2.73256 0.00043 0.00018 0.00085 0.00103 2.73360 R33 2.06616 -0.00011 -0.00013 -0.00031 -0.00044 2.06572 R34 2.05693 -0.00009 -0.00005 -0.00025 -0.00030 2.05663 R35 2.06663 -0.00021 -0.00010 -0.00044 -0.00054 2.06609 A1 2.23941 -0.00016 -0.00088 0.00127 0.00034 2.23975 A2 1.97731 -0.00005 0.00144 0.00019 0.00161 1.97893 A3 2.11688 -0.00006 0.00053 -0.00443 -0.00388 2.11299 A4 1.75485 -0.00018 -0.00105 -0.00033 -0.00144 1.75341 A5 2.06569 0.00023 -0.00035 -0.00103 -0.00144 2.06426 A6 1.96003 -0.00147 -0.00174 -0.00565 -0.00740 1.95263 A7 2.01436 0.00070 -0.00062 0.00075 0.00008 2.01444 A8 1.88868 0.00024 0.00011 -0.00444 -0.00431 1.88437 A9 1.84776 -0.00002 -0.00053 0.00676 0.00617 1.85393 A10 1.98009 0.00026 -0.00146 -0.00013 -0.00164 1.97845 A11 2.07412 0.00111 -0.00051 0.00260 0.00211 2.07623 A12 2.04500 -0.00087 0.00154 -0.00124 0.00032 2.04532 A13 2.16376 -0.00024 -0.00124 -0.00131 -0.00253 2.16123 A14 2.05071 -0.00070 -0.00021 -0.00307 -0.00328 2.04743 A15 2.14777 0.00082 -0.00011 0.00379 0.00368 2.15145 A16 2.08469 -0.00012 0.00032 -0.00072 -0.00039 2.08429 A17 2.09785 0.00005 -0.00017 0.00054 0.00038 2.09823 A18 2.07274 -0.00007 -0.00003 -0.00057 -0.00059 2.07214 A19 2.11259 0.00002 0.00019 0.00002 0.00021 2.11280 A20 2.09401 -0.00003 0.00007 -0.00013 -0.00006 2.09395 A21 2.09254 0.00002 -0.00028 -0.00001 -0.00029 2.09225 A22 2.09663 0.00000 0.00020 0.00015 0.00035 2.09698 A23 2.09890 0.00009 -0.00010 -0.00012 -0.00022 2.09867 A24 2.09278 0.00000 0.00001 0.00029 0.00030 2.09308 A25 2.09149 -0.00009 0.00009 -0.00017 -0.00007 2.09142 A26 2.09444 0.00000 0.00003 0.00023 0.00026 2.09470 A27 2.09700 -0.00005 0.00023 -0.00013 0.00010 2.09710 A28 2.09173 0.00005 -0.00026 -0.00010 -0.00036 2.09137 A29 2.09644 0.00000 -0.00015 0.00020 0.00004 2.09649 A30 2.11145 0.00020 -0.00011 0.00108 0.00096 2.11241 A31 2.07476 -0.00021 0.00029 -0.00130 -0.00102 2.07374 A32 2.06725 -0.00007 -0.00011 -0.00047 -0.00058 2.06667 A33 2.15980 -0.00002 0.00093 0.00076 0.00169 2.16149 A34 2.05613 0.00008 -0.00082 -0.00028 -0.00110 2.05502 A35 2.11807 -0.00026 0.00084 -0.00094 -0.00010 2.11797 A36 2.07118 -0.00001 0.00011 -0.00031 -0.00021 2.07097 A37 2.09387 0.00027 -0.00095 0.00128 0.00033 2.09419 A38 2.08624 0.00038 -0.00065 0.00118 0.00053 2.08677 A39 2.13384 -0.00023 0.00074 -0.00105 -0.00031 2.13353 A40 2.06310 -0.00015 -0.00009 -0.00013 -0.00022 2.06288 A41 2.10363 -0.00013 0.00022 -0.00021 0.00001 2.10363 A42 2.01349 -0.00035 -0.00114 0.00002 -0.00112 2.01237 A43 2.16606 0.00049 0.00093 0.00020 0.00112 2.16718 A44 2.08587 -0.00021 0.00014 -0.00056 -0.00042 2.08545 A45 2.10095 0.00005 0.00045 -0.00050 -0.00005 2.10091 A46 2.09635 0.00016 -0.00059 0.00107 0.00048 2.09682 A47 2.11635 0.00014 0.00027 0.00085 0.00112 2.11746 A48 2.09051 -0.00017 -0.00011 -0.00093 -0.00105 2.08946 A49 2.07618 0.00003 -0.00015 0.00009 -0.00006 2.07612 A50 2.12045 0.00088 0.00118 0.00233 0.00351 2.12396 A51 1.92210 0.00038 0.00076 0.00143 0.00219 1.92429 A52 1.83022 0.00003 -0.00037 -0.00001 -0.00038 1.82984 A53 1.92477 -0.00026 -0.00060 -0.00142 -0.00202 1.92275 A54 1.92467 -0.00029 -0.00006 -0.00104 -0.00110 1.92357 A55 1.93871 -0.00003 0.00024 -0.00010 0.00015 1.93886 A56 1.92055 0.00017 -0.00002 0.00115 0.00113 1.92167 D1 -2.53991 -0.00028 0.00102 -0.01492 -0.01391 -2.55382 D2 -0.23341 -0.00070 -0.00358 -0.02008 -0.02367 -0.25708 D3 0.55828 0.00035 0.00784 -0.00297 0.00486 0.56314 D4 2.86478 -0.00007 0.00323 -0.00813 -0.00490 2.85988 D5 3.11012 0.00046 -0.00070 0.02095 0.02026 3.13038 D6 -0.02897 0.00051 -0.00070 0.02088 0.02019 -0.00878 D7 -2.16511 -0.00010 -0.00622 0.01492 0.00867 -2.15644 D8 0.97899 -0.00005 -0.00622 0.01484 0.00860 0.98759 D9 0.01383 -0.00019 -0.00783 0.00845 0.00064 0.01446 D10 -3.12526 -0.00015 -0.00782 0.00838 0.00057 -3.12470 D11 2.98203 0.00002 -0.00153 0.00117 -0.00034 2.98168 D12 -0.13421 0.00021 0.00493 -0.00129 0.00368 -0.13053 D13 -1.38624 -0.00009 0.00413 0.00032 0.00442 -1.38182 D14 1.78071 0.00010 0.01060 -0.00214 0.00844 1.78915 D15 0.65862 0.00019 0.00256 0.00572 0.00827 0.66689 D16 -2.45762 0.00038 0.00903 0.00326 0.01229 -2.44532 D17 -3.07322 0.00062 -0.00036 0.01660 0.01623 -3.05699 D18 0.06184 0.00064 -0.00120 0.01757 0.01637 0.07821 D19 0.04117 0.00041 -0.00726 0.01923 0.01198 0.05315 D20 -3.10696 0.00043 -0.00811 0.02021 0.01211 -3.09484 D21 3.12673 0.00002 -0.00003 0.00046 0.00043 3.12716 D22 -0.01047 0.00002 -0.00034 0.00090 0.00056 -0.00990 D23 -0.00857 -0.00000 0.00079 -0.00050 0.00028 -0.00829 D24 3.13741 -0.00000 0.00048 -0.00006 0.00042 3.13783 D25 -3.12538 -0.00006 0.00028 -0.00197 -0.00169 -3.12707 D26 0.05178 -0.00000 -0.00027 -0.00093 -0.00120 0.05058 D27 0.00956 -0.00004 -0.00058 -0.00098 -0.00157 0.00799 D28 -3.09647 0.00001 -0.00113 0.00006 -0.00107 -3.09754 D29 0.00120 0.00003 -0.00046 0.00128 0.00082 0.00202 D30 -3.14042 0.00002 -0.00034 0.00098 0.00065 -3.13978 D31 3.13830 0.00003 -0.00014 0.00082 0.00068 3.13897 D32 -0.00333 0.00002 -0.00002 0.00052 0.00050 -0.00282 D33 0.00528 -0.00002 -0.00007 -0.00058 -0.00065 0.00463 D34 3.14149 -0.00001 0.00018 -0.00025 -0.00007 3.14143 D35 -3.13628 -0.00000 -0.00020 -0.00028 -0.00048 -3.13676 D36 -0.00007 0.00000 0.00006 0.00005 0.00011 0.00004 D37 -0.00429 -0.00003 0.00028 -0.00091 -0.00063 -0.00492 D38 3.13039 -0.00002 0.00044 -0.00050 -0.00006 3.13032 D39 -3.14050 -0.00004 0.00002 -0.00124 -0.00122 3.14146 D40 -0.00583 -0.00003 0.00019 -0.00084 -0.00065 -0.00648 D41 -0.00318 0.00006 0.00006 0.00168 0.00174 -0.00144 D42 3.10360 0.00001 0.00058 0.00071 0.00129 3.10489 D43 -3.13788 0.00004 -0.00011 0.00128 0.00117 -3.13670 D44 -0.03110 0.00000 0.00042 0.00030 0.00072 -0.03038 D45 -3.12413 0.00003 -0.00001 -0.00234 -0.00235 -3.12648 D46 0.00438 0.00012 -0.00055 -0.00001 -0.00056 0.00383 D47 0.01511 -0.00001 -0.00001 -0.00227 -0.00228 0.01283 D48 -3.13956 0.00008 -0.00055 0.00006 -0.00049 -3.14005 D49 3.12685 0.00004 0.00085 0.00303 0.00388 3.13073 D50 -0.03338 0.00009 0.00083 0.00364 0.00447 -0.02891 D51 -0.01225 0.00008 0.00086 0.00295 0.00381 -0.00844 D52 3.11070 0.00013 0.00083 0.00357 0.00440 3.11510 D53 -0.00877 -0.00005 -0.00102 0.00061 -0.00040 -0.00917 D54 3.13366 0.00000 -0.00061 0.00102 0.00041 3.13407 D55 -3.13712 -0.00014 -0.00048 -0.00174 -0.00222 -3.13933 D56 0.00531 -0.00008 -0.00008 -0.00133 -0.00140 0.00391 D57 -0.00073 0.00004 0.00125 0.00045 0.00171 0.00098 D58 -3.13754 -0.00005 0.00043 -0.00093 -0.00050 -3.13804 D59 3.14006 -0.00001 0.00086 0.00006 0.00093 3.14099 D60 0.00325 -0.00010 0.00004 -0.00132 -0.00128 0.00197 D61 0.00350 0.00003 -0.00043 0.00023 -0.00020 0.00331 D62 -3.13141 -0.00005 -0.00070 -0.00191 -0.00261 -3.13402 D63 3.13988 0.00013 0.00047 0.00174 0.00221 -3.14110 D64 0.00497 0.00004 0.00020 -0.00040 -0.00021 0.00476 D65 3.13414 0.00016 0.01479 -0.00222 0.01257 -3.13648 D66 -0.00249 0.00007 0.01393 -0.00366 0.01027 0.00779 D67 0.00327 -0.00010 -0.00063 -0.00197 -0.00260 0.00067 D68 -3.11984 -0.00015 -0.00060 -0.00257 -0.00317 -3.12301 D69 3.13820 -0.00001 -0.00035 0.00016 -0.00019 3.13801 D70 0.01509 -0.00006 -0.00032 -0.00044 -0.00076 0.01433 D71 1.07260 0.00007 0.00284 -0.00323 -0.00038 1.07222 D72 -3.14012 -0.00006 0.00295 -0.00374 -0.00079 -3.14091 D73 -1.07319 0.00003 0.00242 -0.00311 -0.00069 -1.07387 Item Value Threshold Converged? Maximum Force 0.001533 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.086360 0.001800 NO RMS Displacement 0.020343 0.001200 NO Predicted change in Energy=-7.709593D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405480 -0.218887 -0.292106 2 6 0 0.851280 0.243359 1.036978 3 35 0 2.817783 -0.114272 0.917219 4 6 0 0.652676 1.772457 1.214099 5 6 0 0.852909 2.368894 2.548342 6 6 0 0.562609 3.738672 2.693630 7 6 0 0.713311 4.358565 3.928457 8 6 0 1.157096 3.621141 5.031089 9 6 0 1.455612 2.262230 4.895362 10 6 0 1.306147 1.636445 3.661283 11 1 0 1.576286 0.589198 3.569601 12 1 0 1.809938 1.693725 5.749676 13 1 0 1.274714 4.106384 5.995573 14 1 0 0.486219 5.414880 4.034609 15 1 0 0.217429 4.293088 1.827663 16 8 0 0.305366 2.407172 0.231332 17 1 0 0.487507 -0.338920 1.879681 18 6 0 -0.170174 -1.426743 -0.629344 19 6 0 -0.539719 -1.650746 -2.006832 20 6 0 -1.128859 -2.816266 -2.403472 21 6 0 -1.376465 -3.840519 -1.444690 22 6 0 -1.014513 -3.655602 -0.075916 23 6 0 -0.428900 -2.481652 0.313281 24 1 0 -0.141524 -2.357194 1.351923 25 1 0 -1.197518 -4.438623 0.649464 26 8 0 -1.942927 -4.928203 -1.918158 27 6 0 -2.262001 -6.051952 -1.064984 28 1 0 -2.976672 -5.751158 -0.294458 29 1 0 -2.712342 -6.787177 -1.729121 30 1 0 -1.349897 -6.457376 -0.618826 31 1 0 -1.418487 -2.997044 -3.432581 32 1 0 -0.349668 -0.864452 -2.731592 33 1 0 0.545268 0.521989 -1.076125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476101 0.000000 3 Br 2.700485 2.002342 0.000000 4 C 2.509026 1.552082 2.887139 0.000000 5 C 3.868456 2.608088 3.561939 1.475139 0.000000 6 C 4.959998 3.878793 4.804854 2.462341 1.407719 7 C 6.233857 5.031362 5.788145 3.749582 2.425488 8 C 6.606598 5.239833 5.799579 4.271004 2.797263 9 C 5.845387 4.396383 4.830000 3.799510 2.425517 10 C 4.459007 3.005756 3.588863 2.536578 1.407317 11 H 4.115406 2.656956 3.011863 2.793125 2.175675 12 H 6.491049 5.023157 5.257114 4.681550 3.408855 13 H 7.681044 6.299994 6.781201 5.356924 3.883322 14 H 7.103965 5.988630 6.762088 4.609797 3.409029 15 H 4.988657 4.174596 5.197651 2.630490 2.150752 16 O 2.679588 2.372588 3.624963 1.220376 2.381135 17 H 2.176648 1.086981 2.531202 2.219953 2.812984 18 C 1.379864 2.570844 3.611416 3.782890 5.054825 19 C 2.425677 3.845425 4.709952 4.849178 6.232699 20 C 3.682179 5.011881 5.822692 6.108770 7.438666 21 C 4.197618 5.272531 6.087302 6.533917 7.711759 22 C 3.724799 4.463364 5.311668 5.823014 6.831438 23 C 2.486522 3.096496 4.063272 4.480930 5.492389 24 H 2.752164 2.801380 3.738605 4.207585 4.975563 25 H 4.611110 5.125300 5.907143 6.505348 7.358823 26 O 5.507878 6.579170 7.340140 7.838817 9.000775 27 C 6.460453 7.330874 8.061599 8.655111 9.678298 28 H 6.484210 7.236033 8.174249 8.488386 9.417136 29 H 7.411360 8.353391 9.061625 9.656771 10.716405 30 H 6.488979 7.244772 7.743639 8.666030 9.632567 31 H 4.572482 5.969004 6.721392 6.973485 8.350088 32 H 2.634027 4.107511 4.889718 4.850409 6.307014 33 H 1.087715 2.153250 3.089105 2.611578 4.079518 6 7 8 9 10 6 C 0.000000 7 C 1.389883 0.000000 8 C 2.414734 1.398762 0.000000 9 C 2.797313 2.424981 1.397917 0.000000 10 C 2.430752 2.798709 2.416113 1.391725 0.000000 11 H 3.422580 3.883507 3.391806 2.138046 1.085407 12 H 3.882918 3.408929 2.158125 1.085632 2.149064 13 H 3.397813 2.156789 1.086059 2.155015 3.398602 14 H 2.147961 1.085652 2.158830 3.408786 3.884356 15 H 1.084631 2.159518 3.405351 3.881785 3.406643 16 O 2.811045 4.200367 5.023627 4.805960 3.655152 17 H 4.158714 5.129798 5.105076 4.098480 2.783225 18 C 6.185519 7.417809 7.699564 6.839159 5.474681 19 C 7.235696 8.538709 8.955686 8.181260 6.807376 20 C 8.474002 9.745004 10.096459 9.259783 7.908042 21 C 8.850414 10.023115 10.199559 9.244483 7.953898 22 C 8.051893 9.123993 9.151414 8.113930 6.881706 23 C 6.733616 7.820659 7.875099 6.859393 5.583747 24 H 6.281367 7.243666 7.138850 6.037043 4.835086 25 H 8.610738 9.580897 9.471148 8.364699 7.228129 26 O 10.132178 11.290818 11.445238 10.472653 9.207674 27 C 10.861028 11.923330 11.934030 10.884484 9.704676 28 H 10.559926 11.560946 11.545106 10.525862 9.411010 29 H 11.877690 12.960357 13.000233 11.964422 10.777853 30 H 10.889878 11.912984 11.822989 10.691524 9.533302 31 H 9.317997 10.622355 11.048425 10.260363 8.900323 32 H 7.173147 8.530304 9.091210 8.438342 7.061520 33 H 4.955644 6.308201 6.875838 6.286162 4.925849 11 12 13 14 15 11 H 0.000000 12 H 2.455056 0.000000 13 H 4.283326 2.483516 0.000000 14 H 4.969073 4.305889 2.485812 0.000000 15 H 4.312730 4.967389 4.303972 2.490236 0.000000 16 O 4.008030 5.764101 6.087153 4.852209 2.472384 17 H 2.214197 4.566983 6.109091 6.144097 4.640166 18 C 4.974463 7.372250 8.751727 8.306090 6.237274 19 C 6.371141 8.767542 10.023732 9.352788 7.113775 20 C 7.388680 9.769871 11.146488 10.573984 8.381999 21 C 7.313292 9.619768 11.204443 10.915801 8.910912 22 C 6.166065 8.398235 10.116915 10.070862 8.265770 23 C 4.904540 7.211142 8.865268 8.777298 6.971958 24 H 4.068193 6.289546 8.083754 8.245970 6.676933 25 H 6.442063 8.524239 10.378341 10.553943 8.923733 26 O 8.540613 10.804148 12.433991 12.178488 10.184818 27 C 8.961958 11.091249 12.866687 12.847055 11.024284 28 H 8.709793 10.717718 12.442263 12.466469 10.751397 29 H 10.043888 12.178223 13.936900 13.868726 12.000272 30 H 8.704003 10.815860 12.737028 12.883177 11.136170 31 H 8.417859 10.804624 12.107936 11.408212 9.137418 32 H 6.747402 9.118119 10.174048 9.268776 6.907143 33 H 4.759232 7.040165 7.961715 7.075555 4.770813 16 17 18 19 20 16 O 0.000000 17 H 3.207997 0.000000 18 C 3.958005 2.812670 0.000000 19 C 4.710652 4.228601 1.443681 0.000000 20 C 6.023578 5.205313 2.448954 1.364861 0.000000 21 C 6.683655 5.175619 2.818907 2.410654 1.424663 22 C 6.212383 4.132893 2.446835 2.823706 2.476909 23 C 4.944336 2.807974 1.438163 2.466903 2.825359 24 H 4.914735 2.178909 2.189059 3.455266 3.910059 25 H 7.021282 4.600034 3.429608 3.906516 3.457915 26 O 7.967613 6.433671 4.130849 3.566312 2.314847 27 C 8.934684 6.990679 5.094907 4.819123 3.680384 28 H 8.809459 6.783785 5.166153 5.067972 4.059057 29 H 9.873499 8.052485 6.033770 5.583936 4.327852 30 H 9.057752 6.859599 5.167119 5.068199 4.060973 31 H 6.752886 6.238475 3.447066 2.148839 1.084265 32 H 4.462232 4.716025 2.183538 1.086120 2.127059 33 H 2.306711 3.079171 2.123447 2.600805 3.963394 21 22 23 24 25 21 C 0.000000 22 C 1.427847 0.000000 23 C 2.415545 1.368420 0.000000 24 H 3.397995 2.118182 1.084828 0.000000 25 H 2.185231 1.082954 2.129208 2.437400 0.000000 26 O 1.314576 2.423907 3.641045 4.533053 2.718089 27 C 2.412217 2.876974 4.243455 4.897866 2.583658 28 H 2.744857 2.879094 4.189290 4.718858 2.403981 29 H 3.247809 3.927146 5.284227 5.977180 3.669886 30 H 2.744212 2.873530 4.186100 4.706963 2.388962 31 H 2.159844 3.444430 3.908502 4.993147 4.334752 32 H 3.401089 3.909623 3.448604 4.352781 4.992504 33 H 4.781252 4.570077 3.449828 3.828420 5.533772 26 27 28 29 30 26 O 0.000000 27 C 1.446556 0.000000 28 H 2.093390 1.093134 0.000000 29 H 2.020771 1.088320 1.789263 0.000000 30 H 2.092444 1.093325 1.802875 1.788234 0.000000 31 H 2.509560 3.955945 4.456557 4.352120 4.460474 32 H 4.440071 5.774492 6.059758 6.454909 6.061769 33 H 6.050184 7.148257 7.236535 8.028844 7.246538 31 32 33 31 H 0.000000 32 H 2.486304 0.000000 33 H 4.668277 2.337456 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.583074 -0.362736 -0.938632 2 6 0 0.627450 -0.163168 -0.117853 3 35 0 0.889738 -2.007435 0.616492 4 6 0 1.864652 0.186328 -0.987417 5 6 0 3.107703 0.617507 -0.320377 6 6 0 4.174127 1.026019 -1.143499 7 6 0 5.367328 1.460424 -0.578398 8 6 0 5.511759 1.490220 0.812568 9 6 0 4.461530 1.079099 1.638504 10 6 0 3.264470 0.643538 1.077939 11 1 0 2.474386 0.296175 1.736129 12 1 0 4.578917 1.092921 2.717683 13 1 0 6.444541 1.829668 1.253271 14 1 0 6.185574 1.775820 -1.218429 15 1 0 4.042259 0.998074 -2.219721 16 8 0 1.733074 0.114953 -2.198578 17 1 0 0.505860 0.491369 0.741405 18 6 0 -1.891983 -0.064233 -0.619761 19 6 0 -2.917139 -0.338600 -1.598531 20 6 0 -4.228552 -0.050923 -1.353004 21 6 0 -4.600386 0.521730 -0.102615 22 6 0 -3.613002 0.796767 0.891455 23 6 0 -2.300010 0.509582 0.634259 24 1 0 -1.559329 0.705850 1.402192 25 1 0 -3.899367 1.225622 1.843752 26 8 0 -5.884465 0.760702 0.046186 27 6 0 -6.413053 1.346077 1.258809 28 1 0 -5.986181 2.339984 1.416516 29 1 0 -7.485363 1.420135 1.088199 30 1 0 -6.212503 0.691962 2.111612 31 1 0 -5.009197 -0.244535 -2.080148 32 1 0 -2.625689 -0.773329 -2.550226 33 1 0 -0.374525 -0.780536 -1.921013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6197963 0.1236621 0.1195434 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1662.8788885358 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.55D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 -0.020937 -0.000288 0.000104 Ang= -2.40 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3340.02028315 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0070 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 -0.000334113 0.000909758 -0.000206653 2 6 0.000003252 -0.000190492 -0.000353316 3 35 0.000519915 -0.000563793 -0.000066852 4 6 -0.000353427 0.000496497 0.000263069 5 6 0.000087502 0.000205309 0.000544728 6 6 -0.000288476 -0.000025546 0.000245068 7 6 0.000030082 -0.000107491 0.000000969 8 6 -0.000029084 -0.000139493 -0.000318813 9 6 -0.000068299 0.000122974 -0.000053064 10 6 0.000186396 0.000147037 -0.000249589 11 1 -0.000003166 -0.000057633 -0.000050296 12 1 0.000027785 0.000057251 0.000015719 13 1 0.000008734 -0.000004878 0.000039579 14 1 -0.000010755 -0.000021238 0.000048135 15 1 0.000012513 0.000046488 -0.000029183 16 8 0.000190395 -0.000253116 -0.000231834 17 1 -0.000203102 0.000106381 0.000329891 18 6 -0.000276515 -0.001487835 -0.001300050 19 6 -0.000191644 0.000338392 0.000548157 20 6 0.000260402 0.000189247 0.000496893 21 6 -0.000039918 -0.000168432 0.000379699 22 6 -0.000068300 -0.000105862 -0.000354462 23 6 0.000261420 0.000075640 0.000098884 24 1 -0.000172045 0.000134896 0.000006473 25 1 -0.000023109 -0.000089732 -0.000024041 26 8 -0.000199750 0.000270754 -0.000067298 27 6 0.000404019 -0.000245668 -0.000003120 28 1 -0.000038602 0.000095821 -0.000011242 29 1 -0.000095996 0.000023018 0.000027058 30 1 -0.000079665 -0.000013470 0.000041553 31 1 0.000010280 -0.000024788 -0.000082402 32 1 0.000176576 -0.000014290 0.000114540 33 1 0.000296696 0.000294296 0.000201802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001487835 RMS 0.000304065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001041948 RMS 0.000216622 Search for a local minimum. Step number 20 out of a maximum of 174 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 16 17 18 19 20 DE= -6.65D-05 DEPred=-7.71D-05 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 6.19D-02 DXNew= 5.0454D+00 1.8580D-01 Trust test= 8.63D-01 RLast= 6.19D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00351 0.00910 0.01449 0.01495 0.01870 Eigenvalues --- 0.02032 0.02188 0.02400 0.02492 0.02746 Eigenvalues --- 0.02778 0.02789 0.02813 0.02824 0.02832 Eigenvalues --- 0.02834 0.02840 0.02850 0.02852 0.02855 Eigenvalues --- 0.02858 0.02862 0.02869 0.02908 0.02960 Eigenvalues --- 0.03088 0.04533 0.07587 0.10302 0.10868 Eigenvalues --- 0.11330 0.13770 0.15298 0.15484 0.15906 Eigenvalues --- 0.15988 0.15999 0.16000 0.16002 0.16011 Eigenvalues --- 0.16046 0.16076 0.16099 0.16182 0.16290 Eigenvalues --- 0.18310 0.18760 0.21094 0.21976 0.22018 Eigenvalues --- 0.22458 0.22552 0.23175 0.23772 0.23992 Eigenvalues --- 0.24871 0.24961 0.26357 0.27245 0.30540 Eigenvalues --- 0.31958 0.31981 0.32078 0.32264 0.32437 Eigenvalues --- 0.33025 0.33237 0.33242 0.33265 0.33278 Eigenvalues --- 0.33298 0.33322 0.33400 0.33464 0.35403 Eigenvalues --- 0.43140 0.44884 0.46769 0.49932 0.50362 Eigenvalues --- 0.50518 0.50652 0.51563 0.52832 0.54487 Eigenvalues --- 0.56282 0.56377 0.56531 0.56742 0.56801 Eigenvalues --- 0.57158 0.63748 0.98935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 RFO step: Lambda=-5.27996499D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44688 -0.37413 -0.12548 0.05273 Iteration 1 RMS(Cart)= 0.01531755 RMS(Int)= 0.00007712 Iteration 2 RMS(Cart)= 0.00013635 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78943 0.00021 0.00061 0.00014 0.00076 2.79019 R2 5.10318 -0.00010 0.00342 -0.00457 -0.00116 5.10201 R3 2.60757 0.00096 -0.00091 0.00134 0.00043 2.60800 R4 2.05548 0.00009 0.00032 0.00007 0.00039 2.05587 R5 3.78388 0.00067 -0.00355 0.00605 0.00251 3.78639 R6 2.93301 0.00051 0.00092 0.00122 0.00213 2.93514 R7 2.05410 0.00027 -0.00040 0.00080 0.00040 2.05450 R8 2.78761 0.00026 0.00182 -0.00117 0.00064 2.78825 R9 2.30618 0.00000 -0.00045 0.00014 -0.00031 2.30587 R10 2.66020 0.00002 0.00021 -0.00025 -0.00003 2.66017 R11 2.65944 -0.00031 0.00023 -0.00084 -0.00061 2.65883 R12 2.62650 -0.00017 0.00024 -0.00042 -0.00019 2.62631 R13 2.04966 0.00004 -0.00001 0.00014 0.00013 2.04979 R14 2.64328 -0.00021 0.00008 -0.00046 -0.00038 2.64289 R15 2.05159 -0.00001 -0.00012 0.00010 -0.00002 2.05157 R16 2.64168 -0.00021 0.00016 -0.00047 -0.00031 2.64137 R17 2.05235 0.00003 -0.00010 0.00020 0.00010 2.05246 R18 2.62998 -0.00011 0.00019 -0.00033 -0.00014 2.62984 R19 2.05155 -0.00001 -0.00010 0.00009 -0.00001 2.05154 R20 2.05112 0.00006 -0.00027 0.00025 -0.00003 2.05109 R21 2.72816 -0.00104 0.00099 -0.00293 -0.00194 2.72622 R22 2.71774 0.00001 0.00052 -0.00076 -0.00024 2.71750 R23 2.57921 -0.00018 -0.00015 -0.00004 -0.00019 2.57902 R24 2.05247 -0.00006 -0.00008 -0.00002 -0.00010 2.05237 R25 2.69222 0.00007 0.00038 -0.00047 -0.00008 2.69214 R26 2.04896 0.00008 -0.00008 0.00030 0.00022 2.04918 R27 2.69824 -0.00046 0.00037 -0.00098 -0.00061 2.69762 R28 2.48419 -0.00010 -0.00027 0.00031 0.00004 2.48423 R29 2.58594 0.00006 -0.00002 0.00018 0.00015 2.58609 R30 2.04649 0.00005 -0.00012 0.00021 0.00009 2.04658 R31 2.05003 -0.00002 -0.00020 0.00018 -0.00002 2.05000 R32 2.73360 0.00010 0.00038 -0.00009 0.00030 2.73389 R33 2.06572 0.00004 -0.00017 0.00023 0.00006 2.06578 R34 2.05663 0.00001 -0.00012 0.00012 -0.00000 2.05663 R35 2.06609 -0.00004 -0.00020 0.00006 -0.00014 2.06595 A1 2.23975 -0.00010 0.00050 -0.00050 -0.00002 2.23973 A2 1.97893 -0.00041 0.00024 -0.00197 -0.00175 1.97718 A3 2.11299 -0.00064 -0.00157 -0.00192 -0.00348 2.10951 A4 1.75341 0.00003 -0.00009 -0.00081 -0.00090 1.75250 A5 2.06426 0.00051 -0.00057 0.00242 0.00183 2.06609 A6 1.95263 -0.00026 -0.00249 0.00139 -0.00112 1.95151 A7 2.01444 0.00027 0.00026 0.00147 0.00172 2.01616 A8 1.88437 0.00102 -0.00280 0.00606 0.00326 1.88763 A9 1.85393 -0.00030 0.00274 -0.00203 0.00072 1.85465 A10 1.97845 -0.00026 -0.00017 -0.00208 -0.00225 1.97620 A11 2.07623 0.00016 0.00061 0.00014 0.00073 2.07697 A12 2.04532 -0.00048 0.00023 -0.00161 -0.00140 2.04392 A13 2.16123 0.00032 -0.00085 0.00114 0.00027 2.16150 A14 2.04743 0.00021 -0.00137 0.00113 -0.00025 2.04718 A15 2.15145 -0.00032 0.00162 -0.00201 -0.00039 2.15106 A16 2.08429 0.00011 -0.00025 0.00088 0.00063 2.08493 A17 2.09823 -0.00008 0.00021 -0.00048 -0.00027 2.09796 A18 2.07214 0.00006 -0.00027 0.00019 -0.00007 2.07207 A19 2.11280 0.00002 0.00006 0.00028 0.00035 2.11315 A20 2.09395 -0.00005 -0.00004 -0.00028 -0.00033 2.09363 A21 2.09225 0.00007 -0.00006 0.00057 0.00051 2.09276 A22 2.09698 -0.00002 0.00010 -0.00028 -0.00018 2.09680 A23 2.09867 0.00011 -0.00008 0.00055 0.00047 2.09915 A24 2.09308 -0.00003 0.00013 -0.00022 -0.00009 2.09299 A25 2.09142 -0.00008 -0.00005 -0.00034 -0.00039 2.09103 A26 2.09470 -0.00001 0.00011 -0.00015 -0.00005 2.09465 A27 2.09710 -0.00005 -0.00001 -0.00036 -0.00036 2.09674 A28 2.09137 0.00006 -0.00010 0.00050 0.00041 2.09178 A29 2.09649 -0.00007 0.00006 -0.00052 -0.00046 2.09603 A30 2.11241 -0.00001 0.00044 -0.00049 -0.00005 2.11236 A31 2.07374 0.00009 -0.00052 0.00100 0.00048 2.07423 A32 2.06667 0.00011 -0.00028 0.00135 0.00107 2.06774 A33 2.16149 -0.00037 0.00057 -0.00300 -0.00243 2.15906 A34 2.05502 0.00026 -0.00029 0.00164 0.00135 2.05637 A35 2.11797 -0.00021 -0.00023 -0.00128 -0.00152 2.11645 A36 2.07097 -0.00004 -0.00014 0.00001 -0.00012 2.07085 A37 2.09419 0.00025 0.00038 0.00129 0.00166 2.09585 A38 2.08677 0.00024 0.00037 0.00083 0.00120 2.08797 A39 2.13353 -0.00012 -0.00032 -0.00050 -0.00082 2.13272 A40 2.06288 -0.00012 -0.00005 -0.00033 -0.00038 2.06249 A41 2.10363 -0.00009 -0.00004 -0.00026 -0.00031 2.10333 A42 2.01237 0.00006 -0.00028 0.00027 -0.00001 2.01235 A43 2.16718 0.00002 0.00033 -0.00001 0.00032 2.16750 A44 2.08545 -0.00017 -0.00022 -0.00027 -0.00049 2.08496 A45 2.10091 0.00001 -0.00012 -0.00012 -0.00023 2.10067 A46 2.09682 0.00017 0.00034 0.00039 0.00073 2.09755 A47 2.11746 -0.00002 0.00042 -0.00066 -0.00024 2.11723 A48 2.08946 -0.00005 -0.00043 -0.00006 -0.00049 2.08897 A49 2.07612 0.00008 0.00001 0.00075 0.00076 2.07688 A50 2.12396 -0.00020 0.00129 -0.00130 -0.00000 2.12396 A51 1.92429 -0.00021 0.00082 -0.00085 -0.00004 1.92426 A52 1.82984 0.00004 -0.00013 0.00013 -0.00000 1.82984 A53 1.92275 0.00016 -0.00079 0.00076 -0.00003 1.92272 A54 1.92357 -0.00004 -0.00045 -0.00036 -0.00081 1.92276 A55 1.93886 -0.00000 0.00004 -0.00011 -0.00008 1.93878 A56 1.92167 0.00004 0.00051 0.00046 0.00097 1.92264 D1 -2.55382 0.00015 -0.00690 0.00481 -0.00209 -2.55591 D2 -0.25708 -0.00023 -0.00939 0.00455 -0.00484 -0.26192 D3 0.56314 0.00024 -0.00098 0.00212 0.00115 0.56429 D4 2.85988 -0.00014 -0.00347 0.00187 -0.00161 2.85827 D5 3.13038 -0.00002 0.00822 -0.00503 0.00319 3.13357 D6 -0.00878 0.00003 0.00798 -0.00270 0.00528 -0.00350 D7 -2.15644 -0.00002 0.00448 -0.00151 0.00297 -2.15347 D8 0.98759 0.00004 0.00424 0.00082 0.00506 0.99265 D9 0.01446 -0.00010 0.00203 -0.00218 -0.00015 0.01431 D10 -3.12470 -0.00005 0.00179 0.00016 0.00195 -3.12275 D11 2.98168 -0.00003 -0.00210 -0.00332 -0.00542 2.97626 D12 -0.13053 0.00007 -0.00183 0.00832 0.00648 -0.12406 D13 -1.38182 -0.00007 -0.00139 -0.00504 -0.00641 -1.38824 D14 1.78915 0.00002 -0.00112 0.00660 0.00549 1.79463 D15 0.66689 0.00007 0.00010 -0.00481 -0.00472 0.66217 D16 -2.44532 0.00017 0.00037 0.00682 0.00718 -2.43814 D17 -3.05699 0.00043 0.00804 0.01666 0.02471 -3.03228 D18 0.07821 0.00042 0.00854 0.01584 0.02439 0.10259 D19 0.05315 0.00032 0.00778 0.00415 0.01193 0.06507 D20 -3.09484 0.00030 0.00828 0.00333 0.01160 -3.08324 D21 3.12716 -0.00002 0.00031 -0.00036 -0.00006 3.12710 D22 -0.00990 -0.00002 0.00047 -0.00066 -0.00020 -0.01010 D23 -0.00829 0.00000 -0.00018 0.00044 0.00026 -0.00803 D24 3.13783 0.00000 -0.00002 0.00014 0.00012 3.13795 D25 -3.12707 -0.00000 -0.00098 0.00009 -0.00089 -3.12797 D26 0.05058 0.00001 -0.00045 0.00037 -0.00008 0.05050 D27 0.00799 -0.00002 -0.00048 -0.00075 -0.00123 0.00677 D28 -3.09754 -0.00001 0.00005 -0.00047 -0.00041 -3.09795 D29 0.00202 0.00001 0.00054 0.00008 0.00062 0.00264 D30 -3.13978 0.00001 0.00041 0.00012 0.00053 -3.13925 D31 3.13897 0.00002 0.00037 0.00039 0.00076 3.13974 D32 -0.00282 0.00001 0.00024 0.00043 0.00068 -0.00215 D33 0.00463 -0.00001 -0.00024 -0.00030 -0.00054 0.00409 D34 3.14143 -0.00001 -0.00008 -0.00021 -0.00030 3.14113 D35 -3.13676 -0.00001 -0.00011 -0.00035 -0.00045 -3.13721 D36 0.00004 -0.00001 0.00005 -0.00026 -0.00021 -0.00017 D37 -0.00492 -0.00000 -0.00042 -0.00001 -0.00043 -0.00535 D38 3.13032 -0.00001 -0.00023 -0.00022 -0.00045 3.12987 D39 3.14146 -0.00001 -0.00058 -0.00010 -0.00067 3.14079 D40 -0.00648 -0.00001 -0.00039 -0.00031 -0.00070 -0.00718 D41 -0.00144 0.00002 0.00077 0.00054 0.00131 -0.00013 D42 3.10489 0.00000 0.00027 0.00023 0.00051 3.10540 D43 -3.13670 0.00003 0.00059 0.00075 0.00134 -3.13536 D44 -0.03038 0.00001 0.00008 0.00045 0.00054 -0.02984 D45 -3.12648 0.00002 -0.00106 0.00208 0.00101 -3.12547 D46 0.00383 0.00010 -0.00033 0.00381 0.00348 0.00731 D47 0.01283 -0.00003 -0.00084 -0.00012 -0.00096 0.01187 D48 -3.14005 0.00005 -0.00011 0.00161 0.00151 -3.13854 D49 3.13073 -0.00002 0.00153 -0.00188 -0.00035 3.13039 D50 -0.02891 0.00006 0.00154 -0.00009 0.00145 -0.02746 D51 -0.00844 0.00004 0.00130 0.00044 0.00173 -0.00671 D52 3.11510 0.00012 0.00130 0.00223 0.00353 3.11863 D53 -0.00917 0.00002 0.00002 0.00046 0.00049 -0.00868 D54 3.13407 0.00004 0.00028 0.00068 0.00096 3.13503 D55 -3.13933 -0.00006 -0.00072 -0.00128 -0.00200 -3.14133 D56 0.00391 -0.00004 -0.00046 -0.00106 -0.00153 0.00238 D57 0.00098 -0.00002 0.00039 -0.00111 -0.00072 0.00026 D58 -3.13804 -0.00002 -0.00024 -0.00116 -0.00140 -3.13945 D59 3.14099 -0.00003 0.00014 -0.00132 -0.00118 3.13981 D60 0.00197 -0.00003 -0.00049 -0.00137 -0.00186 0.00011 D61 0.00331 0.00003 0.00006 0.00142 0.00149 0.00479 D62 -3.13402 -0.00002 -0.00076 0.00028 -0.00049 -3.13451 D63 -3.14110 0.00003 0.00075 0.00149 0.00223 -3.13886 D64 0.00476 -0.00002 -0.00008 0.00034 0.00026 0.00502 D65 -3.13648 -0.00013 0.00301 -0.00867 -0.00566 3.14105 D66 0.00779 -0.00013 0.00236 -0.00872 -0.00636 0.00143 D67 0.00067 -0.00004 -0.00092 -0.00109 -0.00201 -0.00134 D68 -3.12301 -0.00012 -0.00092 -0.00287 -0.00378 -3.12679 D69 3.13801 0.00001 -0.00010 0.00005 -0.00004 3.13797 D70 0.01433 -0.00007 -0.00009 -0.00172 -0.00182 0.01252 D71 1.07222 -0.00001 -0.00083 -0.00120 -0.00203 1.07019 D72 -3.14091 -0.00013 -0.00103 -0.00198 -0.00301 3.13926 D73 -1.07387 0.00002 -0.00090 -0.00099 -0.00189 -1.07576 Item Value Threshold Converged? Maximum Force 0.001042 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.084050 0.001800 NO RMS Displacement 0.015332 0.001200 NO Predicted change in Energy=-2.639509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412595 -0.220732 -0.293532 2 6 0 0.858701 0.239612 1.036557 3 35 0 2.823975 -0.132188 0.917541 4 6 0 0.665630 1.770749 1.212065 5 6 0 0.859182 2.367759 2.547414 6 6 0 0.544623 3.731746 2.696459 7 6 0 0.687820 4.351320 3.932227 8 6 0 1.148763 3.619345 5.031187 9 6 0 1.471380 2.266522 4.891525 10 6 0 1.328476 1.640661 3.656793 11 1 0 1.616660 0.598575 3.561477 12 1 0 1.839330 1.703195 5.743502 13 1 0 1.260859 4.104239 5.996567 14 1 0 0.441742 5.402969 4.042221 15 1 0 0.187070 4.281640 1.832542 16 8 0 0.315583 2.403312 0.229084 17 1 0 0.489991 -0.338549 1.880223 18 6 0 -0.165825 -1.427168 -0.632063 19 6 0 -0.531556 -1.652119 -2.009338 20 6 0 -1.123920 -2.816647 -2.403738 21 6 0 -1.379037 -3.837585 -1.443456 22 6 0 -1.020266 -3.650897 -0.074424 23 6 0 -0.432101 -2.477624 0.313239 24 1 0 -0.149893 -2.349211 1.352803 25 1 0 -1.209382 -4.431269 0.652317 26 8 0 -1.949759 -4.923437 -1.916079 27 6 0 -2.270355 -6.046654 -1.062510 28 1 0 -2.980899 -5.743461 -0.289068 29 1 0 -2.727167 -6.779051 -1.725351 30 1 0 -1.358343 -6.456096 -0.620023 31 1 0 -1.410450 -2.999250 -3.433514 32 1 0 -0.333889 -0.868815 -2.735221 33 1 0 0.558428 0.520525 -1.076372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476504 0.000000 3 Br 2.699869 2.003673 0.000000 4 C 2.509351 1.553210 2.892467 0.000000 5 C 3.869199 2.609923 3.573042 1.475480 0.000000 6 C 4.957778 3.879294 4.825969 2.462433 1.407701 7 C 6.231890 5.031923 5.809762 3.749550 2.425198 8 C 6.606116 5.240592 5.813985 4.270413 2.796329 9 C 5.847416 4.398240 4.834860 3.799138 2.424848 10 C 4.461915 3.008199 3.589291 2.536333 1.406993 11 H 4.120938 2.660559 2.997002 2.792523 2.175341 12 H 6.494832 5.025837 5.256239 4.681459 3.408418 13 H 7.680512 6.300696 6.796113 5.356392 3.882443 14 H 7.101099 5.989000 6.787976 4.610090 3.408988 15 H 4.984216 4.174047 5.222295 2.630320 2.150747 16 O 2.677340 2.372465 3.632460 1.220213 2.381474 17 H 2.178320 1.087193 2.533145 2.219555 2.811681 18 C 1.380094 2.571400 3.607929 3.784018 5.055807 19 C 2.425754 3.845639 4.704934 4.850435 6.233584 20 C 3.681389 5.010702 5.815763 6.109069 7.438055 21 C 4.196891 5.270813 6.080262 6.533442 7.709926 22 C 3.723859 4.461037 5.305045 5.821644 6.828659 23 C 2.485003 3.093982 4.058113 4.479014 5.489689 24 H 2.749042 2.796297 3.734774 4.202256 4.969420 25 H 4.610213 5.122669 5.900883 6.503385 7.355075 26 O 5.507160 6.577429 7.333077 7.838218 8.998581 27 C 6.459947 7.328998 8.053181 8.654796 9.676152 28 H 6.482002 7.231664 8.163262 8.486101 9.411893 29 H 7.410786 8.351539 9.054328 9.656012 10.713662 30 H 6.490191 7.245139 7.736130 8.667986 9.633820 31 H 4.571996 5.968317 6.714320 6.974554 8.350301 32 H 2.634217 4.108186 4.884404 4.852567 6.309126 33 H 1.087919 2.152567 3.087787 2.609884 4.078547 6 7 8 9 10 6 C 0.000000 7 C 1.389784 0.000000 8 C 2.414244 1.398559 0.000000 9 C 2.797154 2.424995 1.397754 0.000000 10 C 2.430906 2.798925 2.415874 1.391649 0.000000 11 H 3.422612 3.883721 3.391759 2.138266 1.085392 12 H 3.882751 3.408703 2.157755 1.085629 2.149241 13 H 3.397419 2.156599 1.086115 2.154679 3.398284 14 H 2.148173 1.085641 2.158528 3.408631 3.884561 15 H 1.084702 2.159695 3.405116 3.881691 3.406680 16 O 2.811607 4.200782 5.023258 4.805510 3.654693 17 H 4.151690 5.122962 5.101714 4.100910 2.788643 18 C 6.180468 7.412987 7.698561 6.843523 5.480765 19 C 7.231092 8.534071 8.954374 8.184706 6.812280 20 C 8.466256 9.736869 10.092829 9.262562 7.912766 21 C 8.839352 10.011395 10.193949 9.247539 7.959544 22 C 8.039284 9.110778 9.144855 8.116945 6.887608 23 C 6.722350 7.809339 7.869638 6.862278 5.589208 24 H 6.266243 7.228576 7.130265 6.037886 4.838700 25 H 8.595921 9.565096 9.462967 8.367662 7.234357 26 O 10.119765 11.277439 11.438727 10.475837 9.213637 27 C 10.847629 11.908655 11.927073 10.888527 9.711757 28 H 10.541452 11.540512 11.533488 10.527162 9.416251 29 H 11.863130 12.944323 12.992316 11.968009 10.784584 30 H 10.881748 11.904201 11.821009 10.698997 9.542935 31 H 9.311562 10.615449 11.045657 10.263507 8.905220 32 H 7.172175 8.529278 9.091697 8.441362 7.065322 33 H 4.954430 6.306964 6.874115 6.284725 4.924482 11 12 13 14 15 11 H 0.000000 12 H 2.455809 0.000000 13 H 4.283215 2.482676 0.000000 14 H 4.969280 4.305338 2.485381 0.000000 15 H 4.312529 4.967287 4.303905 2.490967 0.000000 16 O 4.006834 5.763746 6.086917 4.853233 2.472996 17 H 2.230292 4.573222 6.105481 6.135275 4.630354 18 C 4.986648 7.380219 8.750464 8.298725 6.228105 19 C 6.380787 8.774153 10.022122 9.345745 7.105348 20 C 7.399886 9.776878 11.142305 10.562375 8.369614 21 C 7.328238 9.628629 11.198016 10.899345 8.894193 22 C 6.183136 8.407844 10.109530 10.052697 8.247382 23 C 4.920515 7.219861 8.859303 8.762000 6.955523 24 H 4.085143 6.297399 8.074762 8.226742 6.656716 25 H 6.461351 8.535013 10.369088 10.532326 8.902684 26 O 8.556610 10.813816 12.426462 12.159575 10.166201 27 C 8.980491 11.102769 12.858487 12.826052 11.004269 28 H 8.728440 10.727497 12.428954 12.438546 10.725665 29 H 10.062244 12.189551 13.927612 13.845883 11.978742 30 H 8.723759 10.830216 12.734212 12.869119 11.122155 31 H 8.428383 10.811646 12.104622 11.398005 9.126597 32 H 6.753243 9.122876 10.174410 9.266639 6.903843 33 H 4.757687 7.039182 7.960080 7.074734 4.769242 16 17 18 19 20 16 O 0.000000 17 H 3.205383 0.000000 18 C 3.955490 2.815450 0.000000 19 C 4.709002 4.230568 1.442654 0.000000 20 C 6.020955 5.205573 2.446923 1.364761 0.000000 21 C 6.679665 5.175264 2.817864 2.411371 1.424619 22 C 6.207258 4.131969 2.446631 2.824508 2.476372 23 C 4.938587 2.807370 1.438039 2.466924 2.824095 24 H 4.905700 2.174944 2.188632 3.454794 3.908814 25 H 7.015422 4.598475 3.429762 3.907369 3.457424 26 O 7.963338 6.433155 4.129772 3.566723 2.314818 27 C 8.930690 6.990111 5.094506 4.819942 3.680509 28 H 8.803702 6.779820 5.164559 5.069288 4.060349 29 H 9.868836 8.051728 6.033109 5.584513 4.327961 30 H 9.056054 6.862356 5.168400 5.068724 4.059825 31 H 6.751407 6.239135 3.445093 2.148370 1.084381 32 H 4.462705 4.718292 2.182494 1.086068 2.127929 33 H 2.303926 3.079633 2.124961 2.603627 3.965970 21 22 23 24 25 21 C 0.000000 22 C 1.427521 0.000000 23 C 2.414987 1.368500 0.000000 24 H 3.397811 2.118705 1.084815 0.000000 25 H 2.184836 1.083004 2.129758 2.438886 0.000000 26 O 1.314599 2.423842 3.640762 4.533403 2.717912 27 C 2.412375 2.877272 4.243801 4.899101 2.583751 28 H 2.744255 2.875583 4.186268 4.715004 2.397149 29 H 3.247944 3.927394 5.284454 5.978366 3.670022 30 H 2.745008 2.877693 4.190124 4.713692 2.396030 31 H 2.159658 3.443889 3.907355 4.992032 4.334181 32 H 3.402144 3.910362 3.448336 4.351709 4.993294 33 H 4.783476 4.571317 3.449791 3.825963 5.534779 26 27 28 29 30 26 O 0.000000 27 C 1.446713 0.000000 28 H 2.093526 1.093166 0.000000 29 H 2.020902 1.088320 1.788781 0.000000 30 H 2.092505 1.093254 1.802794 1.788779 0.000000 31 H 2.509175 3.955726 4.459208 4.351834 4.457379 32 H 4.440944 5.775628 6.062383 6.455889 6.061458 33 H 6.052506 7.150528 7.237693 8.031197 7.249517 31 32 33 31 H 0.000000 32 H 2.487036 0.000000 33 H 4.671340 2.340573 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.581271 -0.339218 -0.949487 2 6 0 0.628913 -0.164634 -0.121817 3 35 0 0.880306 -2.029952 0.565275 4 6 0 1.868075 0.205286 -0.982107 5 6 0 3.110562 0.622601 -0.304526 6 6 0 4.166475 1.078782 -1.116047 7 6 0 5.358004 1.503013 -0.540037 8 6 0 5.510926 1.474161 0.849838 9 6 0 4.471298 1.015381 1.663725 10 6 0 3.275464 0.590803 1.092409 11 1 0 2.493446 0.206343 1.739491 12 1 0 4.596389 0.983706 2.741658 13 1 0 6.442512 1.805430 1.299340 14 1 0 6.168401 1.855950 -1.170362 15 1 0 4.027652 1.095049 -2.191707 16 8 0 1.733093 0.172717 -2.194394 17 1 0 0.510154 0.468910 0.753686 18 6 0 -1.890376 -0.048242 -0.623548 19 6 0 -2.915619 -0.296320 -1.607715 20 6 0 -4.225868 -0.012129 -1.352659 21 6 0 -4.595781 0.530291 -0.088347 22 6 0 -3.607207 0.778265 0.911177 23 6 0 -2.294968 0.495840 0.644615 24 1 0 -1.551785 0.674177 1.414485 25 1 0 -3.892015 1.184551 1.873837 26 8 0 -5.879164 0.769156 0.066703 27 6 0 -6.406782 1.319326 1.296301 28 1 0 -5.974978 2.305613 1.485495 29 1 0 -7.478271 1.405238 1.126090 30 1 0 -6.210933 0.638028 2.128574 31 1 0 -5.007816 -0.186880 -2.083345 32 1 0 -2.625401 -0.709796 -2.569149 33 1 0 -0.370574 -0.732200 -1.941828 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6167413 0.1238371 0.1195639 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1662.6530273753 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.55D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999902 -0.013976 -0.000111 0.000354 Ang= -1.60 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3340.02031898 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0070 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 0.000008959 0.000988595 -0.000140309 2 6 0.000307954 0.000233045 -0.000326668 3 35 0.000169231 -0.000397738 0.000010368 4 6 -0.001138326 -0.000192098 0.000637262 5 6 0.000204508 0.000132034 -0.000000490 6 6 -0.000175634 0.000018536 0.000096951 7 6 -0.000014042 -0.000033995 -0.000056088 8 6 0.000019636 -0.000070762 -0.000040946 9 6 -0.000074470 0.000057064 0.000041137 10 6 0.000234512 0.000016273 -0.000114768 11 1 0.000027190 -0.000065743 -0.000098973 12 1 0.000012149 0.000015198 -0.000002103 13 1 0.000013319 0.000001149 0.000005679 14 1 -0.000022649 -0.000014541 0.000010156 15 1 0.000022779 0.000041897 0.000020312 16 8 0.000483722 0.000049958 -0.000430821 17 1 -0.000062028 0.000076874 0.000213722 18 6 -0.000161725 -0.000916866 -0.000445125 19 6 -0.000116912 0.000120161 0.000404308 20 6 0.000090037 0.000144028 -0.000057887 21 6 -0.000033794 -0.000091449 0.000290880 22 6 -0.000080135 -0.000113043 -0.000160302 23 6 0.000165218 -0.000087527 0.000024616 24 1 -0.000119763 0.000017424 -0.000025844 25 1 0.000008305 -0.000030428 0.000005896 26 8 -0.000077454 0.000122416 -0.000079005 27 6 0.000175334 -0.000046287 0.000007820 28 1 -0.000020249 0.000087127 -0.000005153 29 1 -0.000006106 -0.000009229 0.000007986 30 1 -0.000037435 -0.000032652 0.000024021 31 1 -0.000009651 -0.000042978 -0.000011070 32 1 0.000055076 -0.000049175 0.000023572 33 1 0.000152445 0.000072735 0.000170865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138326 RMS 0.000235324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000882040 RMS 0.000144203 Search for a local minimum. Step number 21 out of a maximum of 174 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 16 17 18 19 20 21 DE= -3.58D-05 DEPred=-2.64D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-02 DXNew= 5.0454D+00 1.3641D-01 Trust test= 1.36D+00 RLast= 4.55D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00260 0.00926 0.01238 0.01515 0.01812 Eigenvalues --- 0.01998 0.02093 0.02425 0.02590 0.02745 Eigenvalues --- 0.02774 0.02794 0.02813 0.02826 0.02832 Eigenvalues --- 0.02839 0.02842 0.02850 0.02852 0.02854 Eigenvalues --- 0.02858 0.02862 0.02894 0.02908 0.03044 Eigenvalues --- 0.03097 0.04544 0.07593 0.10304 0.10862 Eigenvalues --- 0.11161 0.13474 0.15399 0.15515 0.15920 Eigenvalues --- 0.15982 0.15998 0.16000 0.16002 0.16043 Eigenvalues --- 0.16056 0.16074 0.16124 0.16229 0.16438 Eigenvalues --- 0.18059 0.19521 0.20957 0.21246 0.22017 Eigenvalues --- 0.22057 0.22596 0.23248 0.23854 0.23935 Eigenvalues --- 0.24847 0.24973 0.26527 0.27219 0.30356 Eigenvalues --- 0.31954 0.31981 0.32078 0.32253 0.32461 Eigenvalues --- 0.33097 0.33237 0.33243 0.33265 0.33280 Eigenvalues --- 0.33300 0.33324 0.33386 0.33560 0.35362 Eigenvalues --- 0.43135 0.44983 0.46337 0.50255 0.50452 Eigenvalues --- 0.50638 0.50716 0.51428 0.53437 0.55418 Eigenvalues --- 0.56242 0.56422 0.56652 0.56738 0.56886 Eigenvalues --- 0.57193 0.63536 0.99536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 RFO step: Lambda=-7.06454002D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71094 0.08656 -0.54327 -0.27155 0.01733 Iteration 1 RMS(Cart)= 0.02073752 RMS(Int)= 0.00013678 Iteration 2 RMS(Cart)= 0.00032764 RMS(Int)= 0.00001089 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79019 0.00002 0.00049 -0.00030 0.00019 2.79038 R2 5.10201 -0.00013 0.00667 -0.00211 0.00456 5.10657 R3 2.60800 0.00088 -0.00180 0.00229 0.00049 2.60849 R4 2.05587 -0.00005 0.00105 -0.00059 0.00046 2.05633 R5 3.78639 0.00034 -0.00154 0.00306 0.00152 3.78792 R6 2.93514 0.00002 0.00391 -0.00057 0.00335 2.93849 R7 2.05450 0.00015 -0.00101 0.00111 0.00010 2.05460 R8 2.78825 -0.00005 0.00344 -0.00173 0.00171 2.78996 R9 2.30587 0.00023 -0.00145 0.00072 -0.00073 2.30514 R10 2.66017 0.00004 0.00015 -0.00010 0.00005 2.66022 R11 2.65883 -0.00008 -0.00022 -0.00037 -0.00060 2.65824 R12 2.62631 -0.00007 0.00024 -0.00032 -0.00008 2.62624 R13 2.04979 -0.00000 0.00012 0.00000 0.00012 2.04991 R14 2.64289 0.00002 -0.00032 -0.00000 -0.00032 2.64257 R15 2.05157 -0.00001 -0.00020 0.00011 -0.00010 2.05147 R16 2.64137 -0.00006 -0.00005 -0.00021 -0.00026 2.64111 R17 2.05246 0.00001 -0.00009 0.00014 0.00005 2.05251 R18 2.62984 0.00000 0.00009 -0.00011 -0.00002 2.62981 R19 2.05154 -0.00001 -0.00014 0.00008 -0.00006 2.05148 R20 2.05109 0.00008 -0.00045 0.00043 -0.00002 2.05108 R21 2.72622 -0.00040 -0.00008 -0.00154 -0.00162 2.72460 R22 2.71750 0.00012 0.00067 -0.00036 0.00031 2.71780 R23 2.57902 -0.00005 -0.00051 0.00011 -0.00040 2.57863 R24 2.05237 -0.00004 -0.00006 -0.00014 -0.00020 2.05217 R25 2.69214 0.00008 0.00035 -0.00020 0.00015 2.69229 R26 2.04918 0.00002 0.00001 0.00017 0.00018 2.04936 R27 2.69762 -0.00022 0.00027 -0.00059 -0.00032 2.69730 R28 2.48423 -0.00010 -0.00070 0.00015 -0.00055 2.48369 R29 2.58609 0.00005 -0.00013 0.00011 -0.00003 2.58606 R30 2.04658 0.00002 -0.00013 0.00015 0.00003 2.04661 R31 2.05000 -0.00005 -0.00056 0.00029 -0.00027 2.04974 R32 2.73389 -0.00000 0.00063 -0.00018 0.00045 2.73434 R33 2.06578 0.00003 -0.00025 0.00023 -0.00002 2.06576 R34 2.05663 0.00000 -0.00021 0.00013 -0.00009 2.05654 R35 2.06595 -0.00001 -0.00029 0.00006 -0.00023 2.06572 A1 2.23973 -0.00002 0.00189 -0.00154 0.00029 2.24002 A2 1.97718 -0.00025 -0.00192 -0.00107 -0.00304 1.97413 A3 2.10951 -0.00044 -0.00366 -0.00178 -0.00543 2.10409 A4 1.75250 0.00010 0.00119 -0.00082 0.00036 1.75286 A5 2.06609 0.00027 0.00029 0.00260 0.00284 2.06893 A6 1.95151 -0.00012 -0.00251 0.00054 -0.00201 1.94950 A7 2.01616 0.00015 0.00227 0.00005 0.00226 2.01842 A8 1.88763 0.00071 -0.00770 0.00804 0.00035 1.88797 A9 1.85465 -0.00028 0.00469 -0.00324 0.00144 1.85609 A10 1.97620 -0.00019 -0.00030 -0.00252 -0.00287 1.97334 A11 2.07697 -0.00017 -0.00094 -0.00014 -0.00110 2.07586 A12 2.04392 -0.00015 0.00182 -0.00105 0.00075 2.04467 A13 2.16150 0.00033 -0.00112 0.00158 0.00044 2.16195 A14 2.04718 0.00032 -0.00233 0.00212 -0.00022 2.04696 A15 2.15106 -0.00040 0.00237 -0.00280 -0.00043 2.15063 A16 2.08493 0.00008 -0.00002 0.00067 0.00065 2.08557 A17 2.09796 -0.00008 0.00020 -0.00053 -0.00033 2.09763 A18 2.07207 0.00008 -0.00058 0.00069 0.00012 2.07218 A19 2.11315 -0.00001 0.00038 -0.00017 0.00021 2.11336 A20 2.09363 0.00001 -0.00033 0.00007 -0.00027 2.09336 A21 2.09276 -0.00000 0.00034 0.00004 0.00038 2.09314 A22 2.09680 -0.00001 -0.00001 -0.00011 -0.00012 2.09668 A23 2.09915 0.00004 0.00020 0.00023 0.00043 2.09957 A24 2.09299 -0.00001 0.00016 -0.00016 -0.00000 2.09299 A25 2.09103 -0.00002 -0.00035 -0.00007 -0.00042 2.09061 A26 2.09465 -0.00003 0.00013 -0.00016 -0.00003 2.09462 A27 2.09674 0.00000 -0.00031 -0.00001 -0.00032 2.09642 A28 2.09178 0.00002 0.00018 0.00016 0.00035 2.09212 A29 2.09603 -0.00003 -0.00017 -0.00028 -0.00045 2.09557 A30 2.11236 -0.00008 0.00070 -0.00089 -0.00020 2.11216 A31 2.07423 0.00010 -0.00060 0.00119 0.00059 2.07481 A32 2.06774 -0.00007 0.00001 0.00020 0.00020 2.06794 A33 2.15906 0.00007 -0.00068 -0.00060 -0.00128 2.15779 A34 2.05637 -0.00000 0.00068 0.00039 0.00106 2.05744 A35 2.11645 0.00004 -0.00159 0.00025 -0.00134 2.11511 A36 2.07085 -0.00003 -0.00047 0.00015 -0.00033 2.07052 A37 2.09585 -0.00001 0.00208 -0.00039 0.00169 2.09754 A38 2.08797 0.00000 0.00155 -0.00041 0.00113 2.08911 A39 2.13272 0.00004 -0.00136 0.00069 -0.00067 2.13205 A40 2.06249 -0.00004 -0.00019 -0.00028 -0.00047 2.06203 A41 2.10333 0.00001 -0.00028 0.00012 -0.00016 2.10317 A42 2.01235 0.00001 -0.00060 0.00001 -0.00059 2.01176 A43 2.16750 -0.00002 0.00089 -0.00013 0.00076 2.16826 A44 2.08496 -0.00007 -0.00077 0.00008 -0.00069 2.08427 A45 2.10067 0.00003 -0.00039 0.00027 -0.00012 2.10055 A46 2.09755 0.00004 0.00116 -0.00035 0.00081 2.09836 A47 2.11723 0.00002 0.00042 -0.00042 -0.00000 2.11722 A48 2.08897 0.00001 -0.00100 0.00036 -0.00063 2.08834 A49 2.07688 -0.00003 0.00057 0.00009 0.00066 2.07753 A50 2.12396 -0.00025 0.00210 -0.00177 0.00033 2.12430 A51 1.92426 -0.00016 0.00137 -0.00116 0.00021 1.92447 A52 1.82984 0.00003 -0.00045 0.00029 -0.00016 1.82968 A53 1.92272 0.00011 -0.00147 0.00104 -0.00043 1.92229 A54 1.92276 0.00002 -0.00122 0.00020 -0.00102 1.92174 A55 1.93878 0.00001 0.00013 -0.00005 0.00009 1.93887 A56 1.92264 -0.00001 0.00160 -0.00030 0.00130 1.92394 D1 -2.55591 0.00010 -0.01658 0.00797 -0.00862 -2.56453 D2 -0.26192 -0.00016 -0.01750 0.00486 -0.01264 -0.27456 D3 0.56429 0.00017 -0.01012 0.00743 -0.00270 0.56159 D4 2.85827 -0.00009 -0.01104 0.00432 -0.00672 2.85155 D5 3.13357 -0.00002 0.01113 -0.00829 0.00285 3.13642 D6 -0.00350 0.00001 0.01098 -0.00635 0.00464 0.00114 D7 -2.15347 -0.00005 0.00615 -0.00733 -0.00119 -2.15466 D8 0.99265 -0.00003 0.00600 -0.00539 0.00060 0.99325 D9 0.01431 -0.00008 0.00439 -0.00768 -0.00328 0.01103 D10 -3.12275 -0.00005 0.00424 -0.00574 -0.00149 -3.12424 D11 2.97626 0.00008 -0.02102 0.00420 -0.01680 2.95946 D12 -0.12406 -0.00016 -0.01332 -0.00594 -0.01924 -0.14329 D13 -1.38824 0.00016 -0.02201 0.00624 -0.01578 -1.40402 D14 1.79463 -0.00008 -0.01431 -0.00391 -0.01821 1.77642 D15 0.66217 0.00016 -0.02143 0.00598 -0.01547 0.64671 D16 -2.43814 -0.00008 -0.01372 -0.00416 -0.01790 -2.45604 D17 -3.03228 0.00015 0.03617 0.00034 0.03651 -2.99577 D18 0.10259 0.00015 0.03841 -0.00107 0.03733 0.13993 D19 0.06507 0.00040 0.02798 0.01114 0.03912 0.10419 D20 -3.08324 0.00040 0.03022 0.00973 0.03995 -3.04329 D21 3.12710 -0.00003 0.00116 -0.00144 -0.00028 3.12682 D22 -0.01010 -0.00002 0.00154 -0.00144 0.00010 -0.00999 D23 -0.00803 -0.00002 -0.00100 -0.00007 -0.00107 -0.00910 D24 3.13795 -0.00001 -0.00062 -0.00007 -0.00069 3.13726 D25 -3.12797 0.00002 -0.00339 0.00183 -0.00156 -3.12952 D26 0.05050 0.00002 -0.00067 0.00121 0.00054 0.05104 D27 0.00677 0.00002 -0.00112 0.00040 -0.00072 0.00605 D28 -3.09795 0.00002 0.00160 -0.00022 0.00138 -3.09658 D29 0.00264 0.00002 0.00185 -0.00003 0.00182 0.00446 D30 -3.13925 0.00002 0.00139 0.00022 0.00162 -3.13763 D31 3.13974 0.00001 0.00146 -0.00003 0.00143 3.14116 D32 -0.00215 0.00001 0.00100 0.00023 0.00122 -0.00092 D33 0.00409 -0.00001 -0.00060 -0.00020 -0.00080 0.00329 D34 3.14113 -0.00001 -0.00046 -0.00022 -0.00068 3.14045 D35 -3.13721 -0.00001 -0.00014 -0.00046 -0.00060 -3.13781 D36 -0.00017 -0.00001 -0.00000 -0.00047 -0.00048 -0.00065 D37 -0.00535 0.00000 -0.00152 0.00053 -0.00099 -0.00633 D38 3.12987 -0.00001 -0.00139 -0.00000 -0.00139 3.12848 D39 3.14079 0.00001 -0.00166 0.00055 -0.00111 3.13968 D40 -0.00718 -0.00001 -0.00153 0.00001 -0.00151 -0.00869 D41 -0.00013 -0.00001 0.00237 -0.00063 0.00174 0.00161 D42 3.10540 -0.00001 -0.00027 -0.00006 -0.00033 3.10507 D43 -3.13536 0.00001 0.00224 -0.00010 0.00214 -3.13322 D44 -0.02984 0.00000 -0.00039 0.00047 0.00008 -0.02976 D45 -3.12547 0.00001 -0.00128 0.00234 0.00106 -3.12440 D46 0.00731 0.00005 0.00075 0.00307 0.00382 0.01112 D47 0.01187 -0.00002 -0.00114 0.00052 -0.00063 0.01124 D48 -3.13854 0.00002 0.00089 0.00124 0.00213 -3.13642 D49 3.13039 -0.00002 0.00232 -0.00211 0.00021 3.13060 D50 -0.02746 0.00003 0.00203 -0.00015 0.00188 -0.02558 D51 -0.00671 0.00001 0.00217 -0.00018 0.00199 -0.00471 D52 3.11863 0.00006 0.00188 0.00177 0.00365 3.12229 D53 -0.00868 0.00002 0.00037 -0.00033 0.00004 -0.00864 D54 3.13503 0.00002 0.00103 -0.00007 0.00096 3.13599 D55 -3.14133 -0.00002 -0.00168 -0.00107 -0.00274 3.13911 D56 0.00238 -0.00002 -0.00101 -0.00081 -0.00182 0.00056 D57 0.00026 -0.00001 -0.00054 -0.00019 -0.00073 -0.00047 D58 -3.13945 -0.00001 -0.00099 -0.00034 -0.00133 -3.14077 D59 3.13981 -0.00001 -0.00118 -0.00043 -0.00162 3.13820 D60 0.00011 -0.00001 -0.00163 -0.00058 -0.00221 -0.00210 D61 0.00479 0.00001 0.00156 0.00051 0.00207 0.00687 D62 -3.13451 -0.00000 -0.00014 0.00010 -0.00004 -3.13455 D63 -3.13886 -0.00000 0.00205 0.00067 0.00272 -3.13614 D64 0.00502 -0.00001 0.00035 0.00026 0.00061 0.00563 D65 3.14105 -0.00002 0.00373 -0.00150 0.00223 -3.13991 D66 0.00143 -0.00001 0.00326 -0.00165 0.00161 0.00303 D67 -0.00134 -0.00000 -0.00239 -0.00032 -0.00271 -0.00405 D68 -3.12679 -0.00005 -0.00209 -0.00226 -0.00435 -3.13114 D69 3.13797 0.00000 -0.00070 0.00009 -0.00060 3.13736 D70 0.01252 -0.00005 -0.00039 -0.00185 -0.00224 0.01027 D71 1.07019 0.00000 -0.00343 0.00061 -0.00283 1.06736 D72 3.13926 -0.00003 -0.00443 0.00042 -0.00401 3.13525 D73 -1.07576 0.00002 -0.00354 0.00075 -0.00279 -1.07855 Item Value Threshold Converged? Maximum Force 0.000882 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.116419 0.001800 NO RMS Displacement 0.020769 0.001200 NO Predicted change in Energy=-3.207502D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419902 -0.221971 -0.295079 2 6 0 0.871534 0.236311 1.033970 3 35 0 2.834350 -0.152917 0.916528 4 6 0 0.690872 1.771284 1.204805 5 6 0 0.869703 2.366996 2.543781 6 6 0 0.523860 3.722810 2.698252 7 6 0 0.651541 4.339764 3.936983 8 6 0 1.129875 3.613799 5.032274 9 6 0 1.484565 2.269795 4.886741 10 6 0 1.355376 1.645812 3.649565 11 1 0 1.668401 0.611427 3.548955 12 1 0 1.867072 1.712337 5.736122 13 1 0 1.230529 4.096606 5.999987 14 1 0 0.380136 5.384542 4.052247 15 1 0 0.154479 4.268137 1.836340 16 8 0 0.365427 2.406948 0.215867 17 1 0 0.496710 -0.333526 1.880667 18 6 0 -0.161263 -1.427460 -0.633330 19 6 0 -0.528868 -1.651498 -2.009355 20 6 0 -1.124804 -2.814846 -2.401118 21 6 0 -1.381754 -3.834733 -1.440094 22 6 0 -1.020091 -3.648686 -0.071914 23 6 0 -0.429684 -2.475922 0.313822 24 1 0 -0.148500 -2.345072 1.353211 25 1 0 -1.210624 -4.428204 0.655394 26 8 0 -1.957367 -4.917973 -1.911974 27 6 0 -2.283405 -6.039606 -1.057982 28 1 0 -2.990415 -5.732384 -0.282910 29 1 0 -2.747294 -6.768214 -1.720004 30 1 0 -1.372960 -6.454596 -0.617742 31 1 0 -1.412430 -2.997855 -3.430617 32 1 0 -0.327256 -0.869807 -2.735732 33 1 0 0.570346 0.520116 -1.076599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476606 0.000000 3 Br 2.702281 2.004479 0.000000 4 C 2.509211 1.554981 2.894849 0.000000 5 C 3.868358 2.611389 3.585771 1.476384 0.000000 6 C 4.952993 3.878967 4.851203 2.463074 1.407729 7 C 6.226832 5.031323 5.837122 3.750125 2.424958 8 C 6.602870 5.240286 5.833760 4.270493 2.795498 9 C 5.847535 4.399399 4.842938 3.799358 2.424245 10 C 4.463624 3.010338 3.590583 2.536565 1.406678 11 H 4.126730 2.664743 2.978814 2.792108 2.174928 12 H 6.497017 5.027920 5.257688 4.681854 3.407985 13 H 7.676918 6.300165 6.817055 5.356503 3.881637 14 H 7.094633 5.987967 6.820510 4.610870 3.408919 15 H 4.977395 4.172959 5.251046 2.630746 2.150896 16 O 2.678666 2.374259 3.624834 1.219829 2.382242 17 H 2.179958 1.087246 2.535103 2.219169 2.805648 18 C 1.380351 2.571905 3.605581 3.786401 5.055177 19 C 2.425377 3.845358 4.702953 4.851188 6.231801 20 C 3.680288 5.009467 5.810985 6.109988 7.435158 21 C 4.196316 5.269886 6.073299 6.535954 7.707253 22 C 3.723675 4.460317 5.296615 5.825245 6.826537 23 C 2.484523 3.093217 4.051361 4.481992 5.487711 24 H 2.747271 2.793908 3.727416 4.203684 4.965660 25 H 4.610251 5.122149 5.891357 6.507780 7.353129 26 O 5.506196 6.576314 7.325758 7.840513 8.995379 27 C 6.460245 7.329190 8.046316 8.658899 9.673972 28 H 6.480360 7.230087 8.154569 8.489418 9.406947 29 H 7.410455 8.351267 9.048105 9.659116 10.710490 30 H 6.493387 7.248044 7.730886 8.674456 9.635624 31 H 4.571058 5.967316 6.710177 6.975364 8.347646 32 H 2.633386 4.107463 4.883512 4.851781 6.307365 33 H 1.088163 2.150759 3.090508 2.604756 4.075259 6 7 8 9 10 6 C 0.000000 7 C 1.389744 0.000000 8 C 2.413876 1.398388 0.000000 9 C 2.797086 2.425024 1.397617 0.000000 10 C 2.431118 2.799173 2.415721 1.391636 0.000000 11 H 3.422626 3.883950 3.391826 2.138610 1.085384 12 H 3.882637 3.408487 2.157410 1.085596 2.149413 13 H 3.397139 2.156464 1.086140 2.154318 3.398008 14 H 2.148328 1.085591 2.158261 3.408488 3.884759 15 H 1.084766 2.159839 3.404931 3.881681 3.406835 16 O 2.814041 4.202897 5.023808 4.805034 3.653712 17 H 4.138000 5.108037 5.090668 4.097514 2.789997 18 C 6.172043 7.403329 7.692880 6.844679 5.485288 19 C 7.221702 8.523352 8.947588 8.184534 6.815130 20 C 8.453557 9.721902 10.082975 9.261495 7.915777 21 C 8.824609 9.993480 10.182360 9.247156 7.964476 22 C 8.024747 9.092906 9.133389 8.117265 6.893762 23 C 6.709622 7.794224 7.860071 6.862782 5.594847 24 H 6.251432 7.211309 7.118841 6.037362 4.843763 25 H 8.580253 9.545353 9.450336 8.368485 7.241760 26 O 10.103158 11.257104 11.425620 10.475373 9.218907 27 C 10.830272 11.886753 11.913435 10.889604 9.719432 28 H 10.518467 11.511712 11.514301 10.525475 9.422740 29 H 11.844113 12.920556 12.977361 11.968431 10.791664 30 H 10.870756 11.889589 11.813528 10.704195 9.553551 31 H 9.299441 10.601046 11.036205 10.262513 8.908051 32 H 7.165522 8.521901 9.086687 8.440491 7.066230 33 H 4.950648 6.303357 6.870392 6.281608 4.921391 11 12 13 14 15 11 H 0.000000 12 H 2.456659 0.000000 13 H 4.283195 2.481844 0.000000 14 H 4.969462 4.304823 2.485084 0.000000 15 H 4.312370 4.967231 4.303866 2.491491 0.000000 16 O 4.003887 5.762867 6.087642 4.856345 2.476783 17 H 2.246994 4.574711 6.093714 6.117651 4.614584 18 C 4.999624 7.385282 8.743757 8.285597 6.216010 19 C 6.390902 8.777718 10.014276 9.331407 7.092137 20 C 7.412470 9.780664 11.130783 10.542331 8.352321 21 C 7.345910 9.634466 11.184138 10.874975 8.874205 22 C 6.203809 8.414842 10.095683 10.028387 8.227827 23 C 4.939613 7.226198 8.847989 8.741769 6.938417 24 H 4.106496 6.303571 8.061604 8.204340 6.637751 25 H 6.485320 8.543551 10.353564 10.505195 8.881694 26 O 8.575675 10.820384 12.410658 12.131680 10.143685 27 C 9.004270 11.112107 12.841551 12.795313 10.980434 28 H 8.753954 10.735354 12.405653 12.399204 10.695419 29 H 10.085604 12.198604 13.909193 13.812646 11.952778 30 H 8.748710 10.842887 12.724007 12.847075 11.105520 31 H 8.439957 10.815274 12.093507 11.378538 9.109922 32 H 6.758253 9.124410 10.168812 9.257102 6.894517 33 H 4.754978 7.036765 7.956456 7.071343 4.765062 16 17 18 19 20 16 O 0.000000 17 H 3.209205 0.000000 18 C 3.962477 2.819540 0.000000 19 C 4.714060 4.233336 1.441794 0.000000 20 C 6.027980 5.207682 2.445062 1.364551 0.000000 21 C 6.689800 5.178275 2.816990 2.412051 1.424696 22 C 6.218777 4.135644 2.446757 2.825551 2.476175 23 C 4.948153 2.811240 1.438200 2.467117 2.822935 24 H 4.913184 2.177344 2.188269 3.454356 3.907537 25 H 7.028260 4.602464 3.430224 3.908424 3.457247 26 O 7.973553 6.436131 4.128511 3.566504 2.314209 27 C 8.943337 6.994573 5.094674 4.820685 3.680414 28 H 8.818117 6.781503 5.163262 5.068872 4.059475 29 H 9.880295 8.055657 6.032585 5.584436 4.327298 30 H 9.068840 6.870605 5.171127 5.071374 4.060762 31 H 6.757923 6.241251 3.443309 2.147870 1.084477 32 H 4.464176 4.719922 2.181427 1.085961 2.128668 33 H 2.296214 3.078888 2.127155 2.606570 3.968609 21 22 23 24 25 21 C 0.000000 22 C 1.427350 0.000000 23 C 2.414337 1.368484 0.000000 24 H 3.397434 2.118977 1.084673 0.000000 25 H 2.184619 1.083019 2.130246 2.440184 0.000000 26 O 1.314310 2.423921 3.640274 4.533569 2.718249 27 C 2.412560 2.878331 4.244758 4.901147 2.585175 28 H 2.743710 2.875499 4.185449 4.714579 2.397698 29 H 3.247824 3.928217 5.285029 5.980181 3.671446 30 H 2.745910 2.880204 4.193737 4.719337 2.398643 31 H 2.159512 3.443603 3.906281 4.990857 4.333834 32 H 3.403150 3.911281 3.448170 4.350611 4.994224 33 H 4.786181 4.573597 3.451025 3.824921 5.536924 26 27 28 29 30 26 O 0.000000 27 C 1.446950 0.000000 28 H 2.093873 1.093154 0.000000 29 H 2.020948 1.088273 1.788097 0.000000 30 H 2.092314 1.093131 1.802737 1.789450 0.000000 31 H 2.508005 3.954775 4.458223 4.350134 4.456780 32 H 4.441113 5.776520 6.062459 6.455966 6.063765 33 H 6.054749 7.153613 7.238972 8.033708 7.254901 31 32 33 31 H 0.000000 32 H 2.487782 0.000000 33 H 4.674283 2.343138 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.578682 -0.325075 -0.956755 2 6 0 0.631275 -0.170528 -0.124597 3 35 0 0.869850 -2.046428 0.540249 4 6 0 1.874382 0.202204 -0.981173 5 6 0 3.113338 0.622547 -0.297061 6 6 0 4.155606 1.123431 -1.099864 7 6 0 5.341926 1.552824 -0.517064 8 6 0 5.503502 1.482477 0.870176 9 6 0 4.478038 0.978119 1.674773 10 6 0 3.286550 0.550078 1.097030 11 1 0 2.515802 0.129815 1.735297 12 1 0 4.611258 0.913498 2.750224 13 1 0 6.431208 1.817171 1.325196 14 1 0 6.141559 1.941789 -1.139801 15 1 0 4.010212 1.169993 -2.173833 16 8 0 1.745854 0.166628 -2.193690 17 1 0 0.518907 0.454835 0.757671 18 6 0 -1.887716 -0.037655 -0.626317 19 6 0 -2.912425 -0.266199 -1.614503 20 6 0 -4.221441 0.017409 -1.353657 21 6 0 -4.590416 0.539177 -0.080324 22 6 0 -3.601629 0.766583 0.923626 23 6 0 -2.290133 0.486505 0.651078 24 1 0 -1.545225 0.652426 1.421856 25 1 0 -3.885686 1.157171 1.892998 26 8 0 -5.872880 0.779841 0.077081 27 6 0 -6.400444 1.313148 1.314386 28 1 0 -5.963743 2.293828 1.520650 29 1 0 -7.470791 1.408879 1.142549 30 1 0 -6.210142 0.617236 2.135622 31 1 0 -5.004105 -0.143473 -2.086898 32 1 0 -2.622733 -0.666345 -2.581598 33 1 0 -0.365431 -0.703873 -1.954319 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6119011 0.1240655 0.1196092 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1662.4005001989 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.54D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999975 -0.007092 0.000033 0.000302 Ang= -0.81 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3340.02034412 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0070 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 0.000704850 0.000659640 -0.000010247 2 6 -0.000060247 0.000889831 -0.000121858 3 35 -0.000197327 -0.000310738 -0.000003936 4 6 -0.000032701 -0.000378201 0.000901868 5 6 -0.000205328 -0.000006154 -0.000614564 6 6 -0.000054169 -0.000009832 -0.000027787 7 6 -0.000016274 0.000002336 -0.000120408 8 6 0.000044324 -0.000027323 0.000190071 9 6 -0.000035207 0.000040136 0.000052796 10 6 0.000135891 -0.000138860 0.000072451 11 1 0.000009270 -0.000080128 -0.000130312 12 1 0.000010024 -0.000034973 -0.000003058 13 1 0.000007961 0.000022043 -0.000012984 14 1 -0.000026930 0.000023142 -0.000016759 15 1 0.000026386 0.000036960 0.000052634 16 8 -0.000018812 0.000143226 -0.000403382 17 1 0.000093203 -0.000151701 0.000115070 18 6 -0.000177511 -0.000289642 0.000279816 19 6 0.000012190 -0.000091657 0.000313888 20 6 0.000022399 0.000013801 -0.000544704 21 6 0.000049761 0.000203161 0.000179363 22 6 -0.000191934 -0.000087618 -0.000101804 23 6 0.000139543 -0.000033274 -0.000087576 24 1 0.000003571 -0.000062900 0.000039177 25 1 0.000016187 0.000007879 0.000052154 26 8 -0.000249096 -0.000180683 -0.000056150 27 6 0.000112356 0.000127329 -0.000035699 28 1 0.000017053 0.000162761 0.000026008 29 1 0.000103383 -0.000087672 -0.000025283 30 1 -0.000014533 -0.000133527 0.000026426 31 1 -0.000040381 -0.000060174 0.000051134 32 1 -0.000090200 -0.000043926 -0.000091335 33 1 -0.000097701 -0.000123265 0.000054992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901868 RMS 0.000216367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600879 RMS 0.000138115 Search for a local minimum. Step number 22 out of a maximum of 174 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 16 17 18 19 20 21 22 DE= -2.51D-05 DEPred=-3.21D-05 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 9.10D-02 DXNew= 5.0454D+00 2.7304D-01 Trust test= 7.84D-01 RLast= 9.10D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00254 0.00941 0.01241 0.01505 0.01887 Eigenvalues --- 0.02033 0.02086 0.02490 0.02606 0.02746 Eigenvalues --- 0.02774 0.02802 0.02811 0.02826 0.02832 Eigenvalues --- 0.02839 0.02842 0.02850 0.02851 0.02854 Eigenvalues --- 0.02859 0.02862 0.02884 0.02918 0.03053 Eigenvalues --- 0.03097 0.04543 0.07620 0.10306 0.10865 Eigenvalues --- 0.11212 0.13262 0.15404 0.15598 0.15920 Eigenvalues --- 0.15976 0.15998 0.16000 0.16002 0.16044 Eigenvalues --- 0.16061 0.16076 0.16128 0.16232 0.16596 Eigenvalues --- 0.17836 0.19694 0.20269 0.21353 0.22018 Eigenvalues --- 0.22047 0.22603 0.23409 0.23858 0.24001 Eigenvalues --- 0.24815 0.24974 0.26510 0.27173 0.30807 Eigenvalues --- 0.31958 0.31982 0.32085 0.32230 0.32466 Eigenvalues --- 0.33097 0.33237 0.33246 0.33269 0.33282 Eigenvalues --- 0.33312 0.33325 0.33386 0.33600 0.35283 Eigenvalues --- 0.43155 0.44948 0.45926 0.50197 0.50477 Eigenvalues --- 0.50634 0.50750 0.51468 0.53269 0.55881 Eigenvalues --- 0.56259 0.56417 0.56628 0.56704 0.56863 Eigenvalues --- 0.57718 0.63566 0.99578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 RFO step: Lambda=-1.16961027D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18190 -0.01251 -0.38933 0.19688 0.04727 RFO-DIIS coefs: -0.02421 Iteration 1 RMS(Cart)= 0.00598575 RMS(Int)= 0.00000904 Iteration 2 RMS(Cart)= 0.00002368 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79038 0.00003 -0.00025 -0.00004 -0.00029 2.79009 R2 5.10657 -0.00029 -0.00111 -0.00145 -0.00255 5.10402 R3 2.60849 0.00060 0.00059 0.00057 0.00117 2.60965 R4 2.05633 -0.00014 0.00002 -0.00030 -0.00028 2.05605 R5 3.78792 0.00013 0.00276 -0.00190 0.00086 3.78878 R6 2.93849 -0.00039 0.00057 -0.00145 -0.00088 2.93761 R7 2.05460 0.00014 0.00024 -0.00003 0.00021 2.05481 R8 2.78996 -0.00059 -0.00049 -0.00051 -0.00100 2.78896 R9 2.30514 0.00041 0.00001 0.00037 0.00038 2.30552 R10 2.66022 -0.00001 -0.00011 0.00010 -0.00001 2.66021 R11 2.65824 0.00011 -0.00034 0.00057 0.00023 2.65847 R12 2.62624 0.00001 -0.00017 0.00011 -0.00006 2.62618 R13 2.04991 -0.00003 0.00005 -0.00007 -0.00002 2.04989 R14 2.64257 0.00019 -0.00018 0.00038 0.00020 2.64277 R15 2.05147 0.00003 0.00004 0.00001 0.00004 2.05151 R16 2.64111 0.00006 -0.00019 0.00019 0.00000 2.64111 R17 2.05251 -0.00000 0.00007 -0.00008 -0.00001 2.05250 R18 2.62981 0.00008 -0.00013 0.00020 0.00007 2.62988 R19 2.05148 0.00002 0.00004 -0.00000 0.00003 2.05151 R20 2.05108 0.00009 0.00013 -0.00001 0.00012 2.05120 R21 2.72460 0.00021 -0.00117 0.00100 -0.00017 2.72442 R22 2.71780 0.00002 -0.00026 0.00013 -0.00013 2.71768 R23 2.57863 0.00015 -0.00004 0.00027 0.00023 2.57886 R24 2.05217 0.00001 -0.00000 0.00003 0.00003 2.05220 R25 2.69229 0.00006 -0.00020 0.00017 -0.00003 2.69225 R26 2.04936 -0.00003 0.00011 -0.00017 -0.00006 2.04930 R27 2.69730 -0.00003 -0.00036 0.00011 -0.00024 2.69706 R28 2.48369 0.00013 0.00004 0.00040 0.00044 2.48413 R29 2.58606 0.00007 0.00002 0.00011 0.00013 2.58619 R30 2.04661 0.00003 0.00008 -0.00003 0.00005 2.04666 R31 2.04974 0.00003 0.00003 -0.00007 -0.00004 2.04969 R32 2.73434 -0.00011 -0.00008 -0.00013 -0.00021 2.73413 R33 2.06576 0.00005 0.00009 0.00004 0.00013 2.06589 R34 2.05654 0.00003 0.00005 0.00002 0.00007 2.05661 R35 2.06572 0.00005 0.00004 0.00007 0.00011 2.06583 A1 2.24002 -0.00000 -0.00012 -0.00043 -0.00052 2.23950 A2 1.97413 -0.00001 -0.00107 0.00080 -0.00026 1.97388 A3 2.10409 -0.00034 -0.00071 -0.00087 -0.00159 2.10250 A4 1.75286 0.00026 0.00010 0.00125 0.00136 1.75422 A5 2.06893 0.00001 0.00112 -0.00037 0.00076 2.06969 A6 1.94950 0.00013 0.00087 -0.00038 0.00050 1.95000 A7 2.01842 -0.00009 0.00062 -0.00088 -0.00024 2.01818 A8 1.88797 0.00050 0.00168 0.00115 0.00282 1.89080 A9 1.85609 -0.00028 -0.00100 -0.00095 -0.00195 1.85414 A10 1.97334 -0.00005 -0.00069 0.00100 0.00031 1.97364 A11 2.07586 -0.00029 -0.00053 0.00003 -0.00050 2.07537 A12 2.04467 0.00003 -0.00010 -0.00009 -0.00019 2.04448 A13 2.16195 0.00026 0.00058 0.00007 0.00064 2.16259 A14 2.04696 0.00035 0.00062 0.00046 0.00107 2.04803 A15 2.15063 -0.00041 -0.00096 -0.00018 -0.00114 2.14950 A16 2.08557 0.00006 0.00034 -0.00027 0.00006 2.08564 A17 2.09763 -0.00006 -0.00020 0.00001 -0.00020 2.09743 A18 2.07218 0.00009 0.00014 0.00042 0.00056 2.07274 A19 2.11336 -0.00003 0.00006 -0.00043 -0.00036 2.11300 A20 2.09336 0.00006 -0.00008 0.00032 0.00024 2.09360 A21 2.09314 -0.00005 0.00020 -0.00043 -0.00024 2.09290 A22 2.09668 -0.00001 -0.00011 0.00011 -0.00000 2.09668 A23 2.09957 -0.00004 0.00020 -0.00029 -0.00009 2.09949 A24 2.09299 -0.00000 -0.00008 0.00003 -0.00005 2.09294 A25 2.09061 0.00004 -0.00012 0.00026 0.00014 2.09075 A26 2.09462 -0.00002 -0.00007 -0.00000 -0.00007 2.09455 A27 2.09642 0.00004 -0.00012 0.00028 0.00016 2.09658 A28 2.09212 -0.00002 0.00019 -0.00028 -0.00009 2.09204 A29 2.09557 -0.00000 -0.00018 0.00023 0.00005 2.09562 A30 2.11216 -0.00012 -0.00026 -0.00030 -0.00057 2.11159 A31 2.07481 0.00013 0.00044 0.00007 0.00050 2.07532 A32 2.06794 -0.00000 0.00034 -0.00092 -0.00058 2.06736 A33 2.15779 0.00018 -0.00094 0.00194 0.00100 2.15879 A34 2.05744 -0.00018 0.00060 -0.00101 -0.00042 2.05702 A35 2.11511 0.00024 -0.00041 0.00122 0.00081 2.11592 A36 2.07052 0.00001 -0.00002 0.00021 0.00018 2.07070 A37 2.09754 -0.00025 0.00044 -0.00143 -0.00099 2.09655 A38 2.08911 -0.00023 0.00024 -0.00095 -0.00071 2.08839 A39 2.13205 0.00020 -0.00013 0.00086 0.00073 2.13278 A40 2.06203 0.00003 -0.00011 0.00010 -0.00001 2.06202 A41 2.10317 0.00008 -0.00007 0.00022 0.00015 2.10332 A42 2.01176 0.00014 0.00005 0.00036 0.00041 2.01217 A43 2.16826 -0.00022 0.00002 -0.00058 -0.00056 2.16770 A44 2.08427 0.00009 -0.00010 0.00035 0.00025 2.08452 A45 2.10055 0.00001 -0.00001 0.00016 0.00015 2.10070 A46 2.09836 -0.00009 0.00012 -0.00052 -0.00040 2.09797 A47 2.11722 0.00001 -0.00026 0.00018 -0.00008 2.11714 A48 2.08834 0.00006 0.00002 0.00042 0.00044 2.08878 A49 2.07753 -0.00007 0.00025 -0.00060 -0.00036 2.07718 A50 2.12430 -0.00039 -0.00061 -0.00066 -0.00127 2.12303 A51 1.92447 -0.00023 -0.00039 -0.00042 -0.00081 1.92366 A52 1.82968 0.00005 0.00003 0.00029 0.00032 1.83000 A53 1.92229 0.00018 0.00031 0.00036 0.00067 1.92296 A54 1.92174 0.00013 -0.00009 0.00063 0.00054 1.92228 A55 1.93887 0.00001 -0.00001 -0.00002 -0.00004 1.93883 A56 1.92394 -0.00013 0.00015 -0.00082 -0.00067 1.92327 D1 -2.56453 0.00009 0.00128 0.00008 0.00136 -2.56316 D2 -0.27456 0.00007 0.00174 0.00032 0.00207 -0.27249 D3 0.56159 0.00004 -0.00054 0.00031 -0.00022 0.56136 D4 2.85155 0.00002 -0.00008 0.00055 0.00048 2.85203 D5 3.13642 -0.00006 -0.00333 0.00014 -0.00319 3.13323 D6 0.00114 -0.00007 -0.00261 -0.00071 -0.00332 -0.00218 D7 -2.15466 -0.00007 -0.00203 -0.00075 -0.00278 -2.15744 D8 0.99325 -0.00008 -0.00131 -0.00160 -0.00291 0.99034 D9 0.01103 -0.00001 -0.00141 -0.00011 -0.00152 0.00952 D10 -3.12424 -0.00002 -0.00069 -0.00096 -0.00165 -3.12589 D11 2.95946 -0.00004 -0.00373 -0.00027 -0.00400 2.95546 D12 -0.14329 -0.00006 -0.00250 -0.00031 -0.00281 -0.14611 D13 -1.40402 0.00005 -0.00428 0.00027 -0.00401 -1.40803 D14 1.77642 0.00003 -0.00304 0.00022 -0.00283 1.77359 D15 0.64671 -0.00000 -0.00483 0.00042 -0.00440 0.64230 D16 -2.45604 -0.00002 -0.00360 0.00038 -0.00322 -2.45926 D17 -2.99577 0.00005 0.00714 0.00050 0.00764 -2.98813 D18 0.13993 0.00005 0.00710 0.00079 0.00789 0.14781 D19 0.10419 0.00006 0.00580 0.00055 0.00635 0.11054 D20 -3.04329 0.00007 0.00576 0.00083 0.00659 -3.03670 D21 3.12682 -0.00001 -0.00017 0.00003 -0.00014 3.12669 D22 -0.00999 -0.00001 -0.00018 -0.00007 -0.00026 -0.01025 D23 -0.00910 -0.00001 -0.00013 -0.00024 -0.00037 -0.00948 D24 3.13726 -0.00001 -0.00014 -0.00035 -0.00049 3.13677 D25 -3.12952 0.00001 -0.00002 -0.00000 -0.00002 -3.12954 D26 0.05104 0.00000 0.00032 0.00002 0.00034 0.05138 D27 0.00605 0.00001 -0.00005 0.00029 0.00024 0.00629 D28 -3.09658 0.00001 0.00029 0.00031 0.00060 -3.09598 D29 0.00446 0.00000 0.00021 0.00007 0.00028 0.00473 D30 -3.13763 0.00001 0.00021 0.00013 0.00034 -3.13729 D31 3.14116 0.00001 0.00022 0.00018 0.00040 3.14156 D32 -0.00092 0.00001 0.00022 0.00024 0.00046 -0.00046 D33 0.00329 0.00000 -0.00010 0.00007 -0.00004 0.00325 D34 3.14045 -0.00001 -0.00014 -0.00012 -0.00026 3.14019 D35 -3.13781 -0.00000 -0.00010 -0.00000 -0.00011 -3.13792 D36 -0.00065 -0.00001 -0.00014 -0.00018 -0.00032 -0.00097 D37 -0.00633 0.00000 -0.00008 -0.00002 -0.00010 -0.00643 D38 3.12848 -0.00001 -0.00027 -0.00010 -0.00037 3.12811 D39 3.13968 0.00001 -0.00004 0.00016 0.00012 3.13980 D40 -0.00869 0.00000 -0.00023 0.00008 -0.00015 -0.00884 D41 0.00161 -0.00001 0.00016 -0.00016 -0.00000 0.00161 D42 3.10507 -0.00001 -0.00019 -0.00019 -0.00038 3.10469 D43 -3.13322 -0.00000 0.00035 -0.00008 0.00027 -3.13295 D44 -0.02976 -0.00000 -0.00000 -0.00011 -0.00011 -0.02987 D45 -3.12440 -0.00002 0.00088 -0.00058 0.00030 -3.12410 D46 0.01112 -0.00003 0.00139 -0.00125 0.00014 0.01127 D47 0.01124 -0.00000 0.00020 0.00023 0.00043 0.01167 D48 -3.13642 -0.00001 0.00070 -0.00043 0.00027 -3.13615 D49 3.13060 -0.00002 -0.00080 0.00009 -0.00072 3.12988 D50 -0.02558 -0.00000 -0.00029 -0.00007 -0.00036 -0.02595 D51 -0.00471 -0.00003 -0.00008 -0.00076 -0.00084 -0.00556 D52 3.12229 -0.00002 0.00043 -0.00092 -0.00049 3.12180 D53 -0.00864 0.00003 0.00010 0.00004 0.00013 -0.00851 D54 3.13599 0.00000 0.00020 -0.00043 -0.00023 3.13577 D55 3.13911 0.00004 -0.00041 0.00071 0.00029 3.13940 D56 0.00056 0.00001 -0.00031 0.00024 -0.00007 0.00049 D57 -0.00047 -0.00002 -0.00051 0.00019 -0.00033 -0.00080 D58 -3.14077 0.00002 -0.00034 0.00072 0.00037 -3.14040 D59 3.13820 0.00001 -0.00062 0.00064 0.00002 3.13822 D60 -0.00210 0.00004 -0.00044 0.00117 0.00072 -0.00138 D61 0.00687 -0.00002 0.00063 -0.00071 -0.00008 0.00678 D62 -3.13455 0.00002 0.00040 0.00030 0.00070 -3.13385 D63 -3.13614 -0.00005 0.00044 -0.00129 -0.00085 -3.13699 D64 0.00563 -0.00002 0.00021 -0.00027 -0.00007 0.00557 D65 -3.13991 -0.00007 -0.00218 -0.00133 -0.00352 3.13976 D66 0.00303 -0.00003 -0.00201 -0.00078 -0.00279 0.00024 D67 -0.00405 0.00004 -0.00033 0.00100 0.00067 -0.00337 D68 -3.13114 0.00003 -0.00083 0.00115 0.00032 -3.13082 D69 3.13736 0.00001 -0.00009 -0.00001 -0.00011 3.13726 D70 0.01027 -0.00001 -0.00060 0.00014 -0.00046 0.00981 D71 1.06736 -0.00003 -0.00054 0.00065 0.00011 1.06748 D72 3.13525 0.00004 -0.00082 0.00135 0.00053 3.13578 D73 -1.07855 0.00000 -0.00047 0.00072 0.00025 -1.07830 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.027910 0.001800 NO RMS Displacement 0.005985 0.001200 NO Predicted change in Energy=-5.720131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425662 -0.221859 -0.296756 2 6 0 0.876632 0.237373 1.032017 3 35 0 2.838305 -0.160259 0.915835 4 6 0 0.698010 1.772255 1.201580 5 6 0 0.871644 2.367088 2.541047 6 6 0 0.519153 3.720900 2.697983 7 6 0 0.642207 4.335482 3.938326 8 6 0 1.122738 3.609471 5.032762 9 6 0 1.484262 2.267568 4.884673 10 6 0 1.359610 1.645773 3.645891 11 1 0 1.678068 0.613239 3.542666 12 1 0 1.868772 1.710047 5.733131 13 1 0 1.219895 4.090773 6.001578 14 1 0 0.365366 5.378642 4.055517 15 1 0 0.148485 4.266885 1.837054 16 8 0 0.377131 2.408002 0.210957 17 1 0 0.500755 -0.331668 1.878926 18 6 0 -0.158212 -1.427217 -0.633328 19 6 0 -0.528175 -1.650872 -2.008687 20 6 0 -1.127029 -2.812889 -2.400381 21 6 0 -1.384806 -3.832025 -1.438809 22 6 0 -1.020799 -3.646765 -0.071279 23 6 0 -0.427067 -2.475414 0.313892 24 1 0 -0.144066 -2.345885 1.352931 25 1 0 -1.211398 -4.426013 0.656340 26 8 0 -1.962882 -4.914805 -1.909388 27 6 0 -2.285204 -6.036070 -1.053690 28 1 0 -2.988753 -5.727701 -0.275829 29 1 0 -2.751802 -6.765231 -1.713257 30 1 0 -1.373213 -6.451475 -0.616916 31 1 0 -1.416613 -2.995433 -3.429380 32 1 0 -0.326279 -0.869800 -2.735676 33 1 0 0.577567 0.519297 -1.078670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476451 0.000000 3 Br 2.700929 2.004936 0.000000 4 C 2.509118 1.554516 2.897779 0.000000 5 C 3.867127 2.610149 3.591177 1.475855 0.000000 6 C 4.952025 3.877911 4.859826 2.463418 1.407724 7 C 6.225124 5.029521 5.845510 3.750071 2.424790 8 C 6.600664 5.238088 5.839788 4.270095 2.795569 9 C 5.845091 4.397029 4.845560 3.798513 2.424415 10 C 4.461477 3.008188 3.591866 2.535423 1.406800 11 H 4.123962 2.662128 2.974002 2.790075 2.174752 12 H 6.494179 5.025294 5.257792 4.680759 3.408133 13 H 7.674543 6.297861 6.823145 5.356106 3.881706 14 H 7.093062 5.986284 6.830260 4.611034 3.408724 15 H 4.977830 4.173158 5.261500 2.632296 2.151231 16 O 2.678861 2.373873 3.626319 1.220029 2.382339 17 H 2.179746 1.087357 2.533982 2.219054 2.803434 18 C 1.380969 2.571991 3.603360 3.786373 5.053118 19 C 2.425405 3.845106 4.701909 4.850479 6.229251 20 C 3.680968 5.010002 5.810130 6.109700 7.432669 21 C 4.197068 5.270587 6.071317 6.535881 7.704533 22 C 3.724657 4.461394 5.293657 5.825826 6.824369 23 C 2.485668 3.094277 4.047830 4.482910 5.486045 24 H 2.749098 2.796074 3.723245 4.206077 4.965420 25 H 4.611211 5.123297 5.887622 6.508584 7.351014 26 O 5.507219 6.577206 7.323864 7.840615 8.992601 27 C 6.459627 7.328265 8.040804 8.657699 9.669585 28 H 6.478654 7.227293 8.146845 8.486713 9.400162 29 H 7.410699 8.350959 9.043621 9.658475 10.706432 30 H 6.492039 7.247170 7.724352 8.673329 9.632194 31 H 4.571654 5.967753 6.709951 6.974831 8.344983 32 H 2.633168 4.107109 4.883808 4.850939 6.305257 33 H 1.088015 2.150331 3.090434 2.604602 4.074698 6 7 8 9 10 6 C 0.000000 7 C 1.389715 0.000000 8 C 2.414110 1.398496 0.000000 9 C 2.797360 2.425056 1.397617 0.000000 10 C 2.431265 2.799057 2.415704 1.391671 0.000000 11 H 3.422591 3.883896 3.392077 2.139007 1.085449 12 H 3.882927 3.408620 2.157521 1.085614 2.149406 13 H 3.397291 2.156528 1.086138 2.154400 3.398059 14 H 2.148176 1.085614 2.158376 3.408549 3.884665 15 H 1.084755 2.159586 3.404983 3.881952 3.407189 16 O 2.815878 4.204608 5.024864 4.805110 3.653085 17 H 4.134549 5.103276 5.085874 4.093632 2.787484 18 C 6.169243 7.399283 7.688539 6.840869 5.482587 19 C 7.218419 8.518991 8.943083 8.180617 6.812184 20 C 8.449475 9.716410 10.077687 9.257532 7.913308 21 C 8.819568 9.986518 10.175700 9.242458 7.961926 22 C 8.020146 9.086187 9.126825 8.112714 6.891637 23 C 6.706230 7.788978 7.854646 6.858651 5.592729 24 H 6.249392 7.207160 7.114226 6.033955 4.842731 25 H 8.575273 9.537876 9.443001 8.363577 7.239757 26 O 10.097710 11.249447 11.418309 10.470365 9.216358 27 C 10.823027 11.876828 11.903588 10.882253 9.715011 28 H 10.508331 11.498288 11.500794 10.514893 9.415746 29 H 11.837107 12.910674 12.967469 11.961119 10.787454 30 H 10.864935 11.881523 11.805561 10.698334 9.550145 31 H 9.295208 10.595478 11.030907 10.258545 8.905485 32 H 7.163374 8.519110 9.083620 8.437468 7.063620 33 H 4.951442 6.303785 6.869933 6.280128 4.919554 11 12 13 14 15 11 H 0.000000 12 H 2.457131 0.000000 13 H 4.283622 2.482128 0.000000 14 H 4.969434 4.305021 2.485152 0.000000 15 H 4.312524 4.967517 4.303742 2.490907 0.000000 16 O 4.001737 5.762512 6.088782 4.858548 2.480306 17 H 2.246540 4.571100 6.088628 6.112570 4.612216 18 C 4.997430 7.381252 8.738957 8.281251 6.214470 19 C 6.388366 8.773647 10.009325 9.326685 7.089953 20 C 7.411257 9.776799 11.124815 10.535988 8.349011 21 C 7.345520 9.630009 11.176518 10.866790 8.869871 22 C 6.204201 8.410483 10.088101 10.020473 8.224039 23 C 4.939266 7.221988 8.841779 8.735783 6.936128 24 H 4.107496 6.299862 8.056108 8.199501 6.636918 25 H 6.486443 8.538881 10.344969 10.496278 8.877491 26 O 8.575585 10.815652 12.402172 12.122536 10.138892 27 C 9.002628 11.104899 12.830255 12.783785 10.974065 28 H 8.750293 10.724889 12.390358 12.383922 10.686360 29 H 10.084159 12.191338 13.897692 13.801056 11.946713 30 H 8.747720 10.837158 12.714860 12.837678 11.100485 31 H 8.438541 10.811425 12.087533 11.372083 9.106378 32 H 6.755323 9.121105 10.165508 9.254281 6.893533 33 H 4.751491 7.034609 7.956000 7.072351 4.767596 16 17 18 19 20 16 O 0.000000 17 H 3.209859 0.000000 18 C 3.963371 2.818845 0.000000 19 C 4.713900 4.232321 1.441703 0.000000 20 C 6.028207 5.207554 2.445643 1.364674 0.000000 21 C 6.690597 5.178341 2.817169 2.411640 1.424678 22 C 6.220456 4.136218 2.446702 2.824858 2.476157 23 C 4.950261 2.811732 1.438133 2.466671 2.823316 24 H 4.916827 2.179344 2.188464 3.454136 3.907897 25 H 7.030331 4.603244 3.430048 3.907758 3.457287 26 O 7.974649 6.436302 4.128975 3.566722 2.314687 27 C 8.943696 6.992997 5.093361 4.819661 3.680196 28 H 8.817925 6.777670 5.160808 5.067324 4.059047 29 H 9.881347 8.054418 6.032193 5.584663 4.328167 30 H 9.068595 6.869718 5.169108 5.069212 4.059639 31 H 6.757712 6.240999 3.443949 2.148380 1.084445 32 H 4.463342 4.718912 2.181473 1.085978 2.128196 33 H 2.295761 3.078542 2.128054 2.607150 3.969387 21 22 23 24 25 21 C 0.000000 22 C 1.427222 0.000000 23 C 2.414461 1.368553 0.000000 24 H 3.397332 2.118802 1.084651 0.000000 25 H 2.184615 1.083044 2.130090 2.439543 0.000000 26 O 1.314545 2.423652 3.640375 4.533229 2.717831 27 C 2.411814 2.876218 4.242785 4.898342 2.582546 28 H 2.742035 2.871407 4.181791 4.709753 2.392137 29 H 3.247721 3.926486 5.283583 5.977659 3.668756 30 H 2.745389 2.878943 4.191737 4.716669 2.397887 31 H 2.159461 3.443508 3.906623 4.991171 4.333796 32 H 3.402517 3.910614 3.447901 4.350716 4.993582 33 H 4.786921 4.574460 3.452074 3.826579 5.537757 26 27 28 29 30 26 O 0.000000 27 C 1.446840 0.000000 28 H 2.093257 1.093224 0.000000 29 H 2.021123 1.088310 1.788522 0.000000 30 H 2.092737 1.093189 1.802820 1.789110 0.000000 31 H 2.508541 3.955228 4.458901 4.351917 4.456015 32 H 4.441091 5.775535 6.061255 6.456361 6.061379 33 H 6.055860 7.153245 7.237968 8.034410 7.253305 31 32 33 31 H 0.000000 32 H 2.487643 0.000000 33 H 4.675032 2.343544 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.576796 -0.325245 -0.958849 2 6 0 0.633591 -0.173849 -0.127014 3 35 0 0.866160 -2.052059 0.534808 4 6 0 1.876474 0.200673 -0.982290 5 6 0 3.113382 0.622838 -0.296737 6 6 0 4.153215 1.134468 -1.095905 7 6 0 5.337079 1.565927 -0.509720 8 6 0 5.498944 1.486762 0.877119 9 6 0 4.476003 0.971456 1.677983 10 6 0 3.286802 0.541391 1.096955 11 1 0 2.517892 0.112225 1.731615 12 1 0 4.609381 0.899620 2.752976 13 1 0 6.424958 1.822936 1.334482 14 1 0 6.134693 1.963482 -1.129656 15 1 0 4.008388 1.187660 -2.169632 16 8 0 1.748450 0.165921 -2.195085 17 1 0 0.521615 0.448487 0.757579 18 6 0 -1.885685 -0.036394 -0.626506 19 6 0 -2.910503 -0.257990 -1.616026 20 6 0 -4.219358 0.027047 -1.355283 21 6 0 -4.587689 0.543847 -0.079761 22 6 0 -3.599105 0.764208 0.925776 23 6 0 -2.287975 0.482180 0.653131 24 1 0 -1.543701 0.642667 1.425639 25 1 0 -3.882789 1.150428 1.897035 26 8 0 -5.869880 0.786413 0.078912 27 6 0 -6.395079 1.311161 1.320745 28 1 0 -5.955028 2.288955 1.533849 29 1 0 -7.465413 1.410945 1.150905 30 1 0 -6.206331 0.608627 2.136760 31 1 0 -5.002023 -0.128473 -2.089632 32 1 0 -2.621549 -0.654129 -2.585008 33 1 0 -0.364052 -0.700924 -1.957539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6097923 0.1242001 0.1196777 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1662.3807251716 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.54D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001751 0.000046 0.000107 Ang= -0.20 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3340.02035269 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0070 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 0.000355055 0.000194531 0.000080121 2 6 0.000038966 0.000383938 -0.000028970 3 35 -0.000207385 -0.000131274 -0.000007117 4 6 -0.000013140 -0.000225892 0.000484702 5 6 -0.000124048 -0.000014080 -0.000369889 6 6 -0.000013398 -0.000006402 -0.000030536 7 6 -0.000012818 0.000026113 -0.000046810 8 6 0.000020329 -0.000001267 0.000103232 9 6 -0.000002960 -0.000000685 0.000020224 10 6 0.000080793 -0.000091917 0.000069127 11 1 0.000002372 -0.000020451 -0.000061002 12 1 0.000002943 -0.000017255 -0.000003732 13 1 0.000000158 0.000013473 -0.000010115 14 1 -0.000011660 0.000010919 -0.000002643 15 1 0.000012512 -0.000002632 0.000014069 16 8 0.000012390 0.000080188 -0.000166890 17 1 0.000017118 -0.000052950 0.000041587 18 6 0.000022005 0.000053286 0.000199745 19 6 0.000000623 -0.000070758 0.000021273 20 6 -0.000033792 -0.000008566 -0.000250118 21 6 0.000045703 0.000037967 0.000026387 22 6 -0.000069358 -0.000022150 -0.000003273 23 6 0.000051190 0.000036409 -0.000032612 24 1 0.000037193 -0.000020302 0.000054169 25 1 0.000017137 0.000035064 0.000021842 26 8 -0.000049968 -0.000081042 -0.000000573 27 6 -0.000045920 0.000078442 -0.000011819 28 1 0.000008659 0.000024269 -0.000003006 29 1 0.000052896 -0.000033299 -0.000014036 30 1 0.000002712 -0.000042734 0.000004280 31 1 -0.000014852 -0.000012996 0.000024088 32 1 -0.000053259 -0.000010102 -0.000045959 33 1 -0.000128196 -0.000107845 -0.000075747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484702 RMS 0.000105248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336686 RMS 0.000062782 Search for a local minimum. Step number 23 out of a maximum of 174 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 16 17 18 19 20 21 22 23 DE= -8.56D-06 DEPred=-5.72D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D+00 6.0038D-02 Trust test= 1.50D+00 RLast= 2.00D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00253 0.00956 0.01190 0.01475 0.01932 Eigenvalues --- 0.02081 0.02112 0.02429 0.02652 0.02750 Eigenvalues --- 0.02772 0.02783 0.02812 0.02825 0.02832 Eigenvalues --- 0.02839 0.02841 0.02850 0.02853 0.02854 Eigenvalues --- 0.02859 0.02863 0.02871 0.02905 0.03071 Eigenvalues --- 0.03081 0.04528 0.07528 0.10311 0.10846 Eigenvalues --- 0.11220 0.11844 0.14838 0.15566 0.15854 Eigenvalues --- 0.15967 0.15994 0.16000 0.16002 0.16017 Eigenvalues --- 0.16047 0.16064 0.16089 0.16144 0.16357 Eigenvalues --- 0.18192 0.18839 0.19801 0.21561 0.22017 Eigenvalues --- 0.22037 0.22592 0.22949 0.23668 0.23952 Eigenvalues --- 0.24794 0.25024 0.26853 0.27282 0.30289 Eigenvalues --- 0.31957 0.31990 0.32086 0.32287 0.32446 Eigenvalues --- 0.33006 0.33236 0.33241 0.33264 0.33284 Eigenvalues --- 0.33293 0.33334 0.33418 0.33597 0.35175 Eigenvalues --- 0.43136 0.44834 0.46302 0.49979 0.50338 Eigenvalues --- 0.50522 0.50699 0.52253 0.52411 0.54201 Eigenvalues --- 0.56258 0.56362 0.56511 0.56699 0.56799 Eigenvalues --- 0.57197 0.63728 0.98728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 RFO step: Lambda=-5.16269582D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66495 -0.56065 -0.17445 0.04505 0.00694 RFO-DIIS coefs: 0.04406 -0.02591 Iteration 1 RMS(Cart)= 0.00567827 RMS(Int)= 0.00000688 Iteration 2 RMS(Cart)= 0.00002039 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79009 0.00004 -0.00013 -0.00010 -0.00023 2.78985 R2 5.10402 -0.00018 -0.00083 -0.00111 -0.00194 5.10208 R3 2.60965 0.00005 0.00078 -0.00050 0.00028 2.60994 R4 2.05605 -0.00004 -0.00021 0.00013 -0.00008 2.05597 R5 3.78878 -0.00001 0.00040 -0.00031 0.00008 3.78887 R6 2.93761 -0.00024 -0.00043 -0.00052 -0.00095 2.93666 R7 2.05481 0.00005 0.00016 0.00003 0.00019 2.05500 R8 2.78896 -0.00034 -0.00064 -0.00034 -0.00098 2.78798 R9 2.30552 0.00017 0.00022 0.00001 0.00023 2.30575 R10 2.66021 -0.00001 -0.00002 -0.00006 -0.00008 2.66013 R11 2.65847 0.00009 0.00012 0.00008 0.00020 2.65867 R12 2.62618 0.00003 -0.00004 0.00004 0.00001 2.62619 R13 2.04989 -0.00002 -0.00001 -0.00003 -0.00004 2.04984 R14 2.64277 0.00010 0.00014 0.00002 0.00017 2.64294 R15 2.05151 0.00001 0.00003 0.00004 0.00007 2.05158 R16 2.64111 0.00006 0.00000 0.00003 0.00004 2.64115 R17 2.05250 -0.00000 -0.00000 0.00001 0.00001 2.05251 R18 2.62988 0.00004 0.00005 0.00000 0.00006 2.62993 R19 2.05151 0.00001 0.00002 0.00002 0.00005 2.05156 R20 2.05120 0.00003 0.00010 -0.00002 0.00009 2.05129 R21 2.72442 0.00021 -0.00011 0.00027 0.00016 2.72458 R22 2.71768 -0.00003 -0.00004 -0.00014 -0.00018 2.71750 R23 2.57886 0.00008 0.00013 0.00006 0.00019 2.57905 R24 2.05220 0.00001 0.00000 0.00009 0.00009 2.05229 R25 2.69225 0.00004 -0.00000 0.00003 0.00003 2.69229 R26 2.04930 -0.00002 -0.00003 -0.00001 -0.00005 2.04926 R27 2.69706 0.00007 -0.00012 0.00013 0.00001 2.69707 R28 2.48413 0.00007 0.00020 0.00013 0.00033 2.48446 R29 2.58619 0.00004 0.00006 0.00003 0.00008 2.58627 R30 2.04666 -0.00001 0.00003 -0.00006 -0.00004 2.04662 R31 2.04969 0.00006 -0.00002 0.00021 0.00019 2.04989 R32 2.73413 -0.00004 -0.00013 -0.00001 -0.00013 2.73400 R33 2.06589 -0.00000 0.00008 -0.00006 0.00002 2.06591 R34 2.05661 0.00001 0.00004 0.00002 0.00006 2.05667 R35 2.06583 0.00002 0.00006 0.00004 0.00011 2.06593 A1 2.23950 -0.00006 -0.00038 -0.00045 -0.00083 2.23867 A2 1.97388 0.00013 -0.00031 0.00106 0.00075 1.97463 A3 2.10250 -0.00018 -0.00122 -0.00040 -0.00162 2.10088 A4 1.75422 0.00020 0.00098 0.00145 0.00243 1.75665 A5 2.06969 -0.00008 0.00068 -0.00062 0.00005 2.06974 A6 1.95000 0.00011 0.00028 0.00033 0.00061 1.95061 A7 2.01818 -0.00006 -0.00009 -0.00044 -0.00054 2.01764 A8 1.89080 0.00019 0.00174 0.00018 0.00193 1.89272 A9 1.85414 -0.00010 -0.00140 0.00035 -0.00105 1.85308 A10 1.97364 -0.00004 0.00001 -0.00003 -0.00003 1.97362 A11 2.07537 -0.00009 -0.00062 0.00019 -0.00043 2.07493 A12 2.04448 0.00002 0.00019 -0.00029 -0.00010 2.04438 A13 2.16259 0.00007 0.00043 0.00010 0.00053 2.16312 A14 2.04803 0.00012 0.00078 -0.00001 0.00077 2.04880 A15 2.14950 -0.00015 -0.00088 0.00003 -0.00085 2.14865 A16 2.08564 0.00003 0.00010 -0.00001 0.00009 2.08573 A17 2.09743 -0.00002 -0.00017 0.00004 -0.00013 2.09730 A18 2.07274 0.00001 0.00040 -0.00017 0.00023 2.07297 A19 2.11300 0.00000 -0.00023 0.00013 -0.00010 2.11290 A20 2.09360 0.00002 0.00016 -0.00003 0.00013 2.09373 A21 2.09290 -0.00002 -0.00017 0.00009 -0.00008 2.09283 A22 2.09668 -0.00000 0.00001 -0.00006 -0.00006 2.09663 A23 2.09949 -0.00001 -0.00005 -0.00000 -0.00005 2.09944 A24 2.09294 -0.00001 -0.00003 -0.00008 -0.00011 2.09283 A25 2.09075 0.00002 0.00008 0.00008 0.00016 2.09091 A26 2.09455 -0.00001 -0.00005 0.00001 -0.00004 2.09451 A27 2.09658 0.00002 0.00011 0.00001 0.00012 2.09670 A28 2.09204 -0.00001 -0.00006 -0.00002 -0.00008 2.09196 A29 2.09562 -0.00001 0.00000 -0.00001 -0.00001 2.09561 A30 2.11159 -0.00006 -0.00043 -0.00012 -0.00055 2.11104 A31 2.07532 0.00006 0.00041 0.00013 0.00054 2.07586 A32 2.06736 0.00009 -0.00044 0.00081 0.00037 2.06773 A33 2.15879 -0.00003 0.00073 -0.00087 -0.00014 2.15864 A34 2.05702 -0.00006 -0.00029 0.00007 -0.00023 2.05680 A35 2.11592 0.00009 0.00057 -0.00005 0.00052 2.11644 A36 2.07070 0.00002 0.00011 0.00014 0.00025 2.07095 A37 2.09655 -0.00010 -0.00068 -0.00010 -0.00077 2.09578 A38 2.08839 -0.00010 -0.00050 0.00001 -0.00049 2.08790 A39 2.13278 0.00007 0.00054 -0.00009 0.00044 2.13322 A40 2.06202 0.00003 -0.00003 0.00008 0.00005 2.06206 A41 2.10332 0.00002 0.00012 -0.00009 0.00004 2.10336 A42 2.01217 -0.00001 0.00015 -0.00017 -0.00002 2.01215 A43 2.16770 -0.00001 -0.00027 0.00025 -0.00002 2.16768 A44 2.08452 0.00006 0.00015 0.00014 0.00029 2.08481 A45 2.10070 0.00002 0.00014 0.00012 0.00025 2.10095 A46 2.09797 -0.00007 -0.00029 -0.00026 -0.00054 2.09742 A47 2.11714 -0.00001 -0.00005 -0.00009 -0.00013 2.11701 A48 2.08878 0.00002 0.00028 -0.00004 0.00024 2.08902 A49 2.07718 -0.00001 -0.00023 0.00013 -0.00011 2.07707 A50 2.12303 -0.00000 -0.00081 0.00073 -0.00008 2.12295 A51 1.92366 -0.00003 -0.00051 0.00033 -0.00018 1.92348 A52 1.83000 0.00000 0.00018 -0.00009 0.00009 1.83008 A53 1.92296 0.00004 0.00041 -0.00011 0.00030 1.92327 A54 1.92228 0.00004 0.00034 0.00005 0.00039 1.92267 A55 1.93883 0.00000 0.00001 0.00003 0.00004 1.93887 A56 1.92327 -0.00005 -0.00041 -0.00022 -0.00063 1.92264 D1 -2.56316 0.00003 0.00055 0.00005 0.00060 -2.56256 D2 -0.27249 0.00002 0.00075 -0.00009 0.00066 -0.27183 D3 0.56136 0.00001 -0.00014 -0.00107 -0.00121 0.56015 D4 2.85203 0.00000 0.00006 -0.00121 -0.00115 2.85088 D5 3.13323 -0.00001 -0.00268 -0.00013 -0.00281 3.13042 D6 -0.00218 -0.00002 -0.00274 -0.00045 -0.00319 -0.00536 D7 -2.15744 -0.00005 -0.00293 -0.00015 -0.00308 -2.16052 D8 0.99034 -0.00006 -0.00299 -0.00047 -0.00346 0.98688 D9 0.00952 0.00000 -0.00195 0.00103 -0.00092 0.00860 D10 -3.12589 -0.00001 -0.00201 0.00072 -0.00129 -3.12719 D11 2.95546 -0.00001 -0.00431 0.00035 -0.00395 2.95151 D12 -0.14611 -0.00003 -0.00422 0.00028 -0.00394 -0.15005 D13 -1.40803 0.00003 -0.00384 0.00016 -0.00368 -1.41170 D14 1.77359 0.00001 -0.00375 0.00009 -0.00367 1.76993 D15 0.64230 0.00001 -0.00444 0.00070 -0.00374 0.63856 D16 -2.45926 -0.00001 -0.00436 0.00063 -0.00373 -2.46299 D17 -2.98813 0.00001 0.00677 0.00003 0.00680 -2.98133 D18 0.14781 0.00002 0.00699 0.00053 0.00753 0.15534 D19 0.11054 0.00003 0.00667 0.00010 0.00678 0.11732 D20 -3.03670 0.00004 0.00689 0.00060 0.00750 -3.02920 D21 3.12669 0.00000 -0.00012 0.00024 0.00011 3.12680 D22 -0.01025 0.00000 -0.00018 0.00032 0.00014 -0.01011 D23 -0.00948 -0.00001 -0.00033 -0.00024 -0.00058 -0.01005 D24 3.13677 -0.00001 -0.00039 -0.00016 -0.00055 3.13622 D25 -3.12954 -0.00000 -0.00006 -0.00037 -0.00043 -3.12997 D26 0.05138 -0.00000 0.00030 -0.00017 0.00013 0.05151 D27 0.00629 0.00001 0.00017 0.00014 0.00031 0.00659 D28 -3.09598 0.00001 0.00053 0.00034 0.00087 -3.09511 D29 0.00473 0.00000 0.00028 0.00016 0.00044 0.00518 D30 -3.13729 0.00000 0.00032 0.00014 0.00046 -3.13682 D31 3.14156 0.00000 0.00034 0.00008 0.00041 -3.14121 D32 -0.00046 0.00000 0.00038 0.00006 0.00043 -0.00002 D33 0.00325 0.00000 -0.00006 0.00003 -0.00003 0.00322 D34 3.14019 -0.00000 -0.00021 -0.00007 -0.00028 3.13991 D35 -3.13792 -0.00000 -0.00010 0.00005 -0.00005 -3.13797 D36 -0.00097 -0.00000 -0.00025 -0.00006 -0.00030 -0.00127 D37 -0.00643 -0.00000 -0.00011 -0.00014 -0.00024 -0.00668 D38 3.12811 -0.00000 -0.00033 -0.00011 -0.00044 3.12767 D39 3.13980 0.00000 0.00004 -0.00003 0.00001 3.13981 D40 -0.00884 0.00000 -0.00018 -0.00000 -0.00019 -0.00903 D41 0.00161 -0.00000 0.00005 0.00005 0.00010 0.00171 D42 3.10469 -0.00001 -0.00032 -0.00015 -0.00047 3.10422 D43 -3.13295 -0.00000 0.00027 0.00002 0.00030 -3.13266 D44 -0.02987 -0.00000 -0.00010 -0.00018 -0.00028 -0.03015 D45 -3.12410 -0.00001 0.00030 -0.00051 -0.00021 -3.12431 D46 0.01127 -0.00002 0.00021 -0.00085 -0.00064 0.01063 D47 0.01167 -0.00000 0.00036 -0.00022 0.00014 0.01181 D48 -3.13615 -0.00002 0.00027 -0.00055 -0.00028 -3.13643 D49 3.12988 -0.00000 -0.00046 0.00022 -0.00025 3.12964 D50 -0.02595 -0.00001 -0.00022 -0.00023 -0.00045 -0.02640 D51 -0.00556 -0.00001 -0.00052 -0.00010 -0.00062 -0.00618 D52 3.12180 -0.00002 -0.00028 -0.00055 -0.00082 3.12097 D53 -0.00851 0.00001 -0.00001 0.00010 0.00009 -0.00842 D54 3.13577 -0.00000 -0.00018 -0.00010 -0.00028 3.13549 D55 3.13940 0.00002 0.00008 0.00044 0.00052 3.13992 D56 0.00049 0.00001 -0.00009 0.00023 0.00015 0.00064 D57 -0.00080 0.00000 -0.00020 0.00033 0.00013 -0.00067 D58 -3.14040 0.00000 0.00026 -0.00009 0.00017 -3.14022 D59 3.13822 0.00001 -0.00004 0.00052 0.00049 3.13870 D60 -0.00138 0.00002 0.00042 0.00011 0.00053 -0.00085 D61 0.00678 -0.00002 0.00003 -0.00064 -0.00060 0.00618 D62 -3.13385 0.00000 0.00052 -0.00019 0.00034 -3.13351 D63 -3.13699 -0.00002 -0.00047 -0.00019 -0.00065 -3.13764 D64 0.00557 0.00000 0.00003 0.00026 0.00029 0.00585 D65 3.13976 0.00002 -0.00085 0.00112 0.00026 3.14002 D66 0.00024 0.00002 -0.00038 0.00069 0.00031 0.00055 D67 -0.00337 0.00002 0.00033 0.00052 0.00085 -0.00252 D68 -3.13082 0.00003 0.00008 0.00096 0.00105 -3.12977 D69 3.13726 0.00000 -0.00016 0.00007 -0.00009 3.13717 D70 0.00981 0.00001 -0.00041 0.00051 0.00011 0.00992 D71 1.06748 0.00001 0.00015 0.00138 0.00153 1.06900 D72 3.13578 0.00005 0.00039 0.00156 0.00194 3.13772 D73 -1.07830 0.00000 0.00021 0.00119 0.00140 -1.07690 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.024256 0.001800 NO RMS Displacement 0.005677 0.001200 NO Predicted change in Energy=-2.575024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430455 -0.220839 -0.299477 2 6 0 0.880765 0.238646 1.029295 3 35 0 2.841138 -0.166116 0.915053 4 6 0 0.704625 1.773356 1.198418 5 6 0 0.873163 2.366634 2.538651 6 6 0 0.515252 3.718703 2.697962 7 6 0 0.633953 4.330869 3.939929 8 6 0 1.115959 3.604399 5.033524 9 6 0 1.483310 2.264340 4.882919 10 6 0 1.362750 1.644796 3.642572 11 1 0 1.685934 0.613946 3.536739 12 1 0 1.869328 1.706504 5.730517 13 1 0 1.209865 4.084120 6.003448 14 1 0 0.352531 5.372615 4.059101 15 1 0 0.143892 4.265348 1.837781 16 8 0 0.389788 2.410035 0.206306 17 1 0 0.502953 -0.329679 1.875956 18 6 0 -0.155436 -1.425795 -0.634589 19 6 0 -0.528087 -1.650141 -2.009196 20 6 0 -1.128756 -2.811751 -2.399662 21 6 0 -1.385848 -3.829942 -1.436880 22 6 0 -1.019505 -3.643985 -0.070062 23 6 0 -0.423482 -2.473236 0.313552 24 1 0 -0.137959 -2.343957 1.352037 25 1 0 -1.209211 -4.422490 0.658558 26 8 0 -1.965620 -4.912751 -1.905789 27 6 0 -2.287744 -6.032859 -1.048622 28 1 0 -2.991147 -5.723308 -0.271085 29 1 0 -2.754099 -6.763130 -1.707181 30 1 0 -1.375781 -6.448019 -0.611414 31 1 0 -1.420541 -2.994603 -3.427958 32 1 0 -0.327254 -0.869745 -2.737274 33 1 0 0.582773 0.519451 -1.082071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476327 0.000000 3 Br 2.699902 2.004981 0.000000 4 C 2.509117 1.554015 2.899404 0.000000 5 C 3.866003 2.608936 3.594972 1.475333 0.000000 6 C 4.950941 3.876705 4.866244 2.463507 1.407682 7 C 6.223505 5.027822 5.851874 3.749900 2.424669 8 C 6.598732 5.236168 5.844214 4.269655 2.795604 9 C 5.843102 4.395101 4.847141 3.797758 2.424528 10 C 4.459766 3.006456 3.592269 2.534471 1.406907 11 H 4.121850 2.660155 2.969215 2.788360 2.174556 12 H 6.491982 5.023281 5.257359 4.679842 3.408244 13 H 7.672484 6.295885 6.827688 5.355671 3.881745 14 H 7.091544 5.984680 6.837818 4.611089 3.408628 15 H 4.977535 4.172644 5.269198 2.633102 2.151318 16 O 2.679359 2.373457 3.626017 1.220151 2.382303 17 H 2.179360 1.087460 2.533219 2.218667 2.801129 18 C 1.381118 2.571495 3.601060 3.786051 5.050741 19 C 2.425871 3.845102 4.701621 4.850639 6.227431 20 C 3.681676 5.010074 5.809198 6.109883 7.430362 21 C 4.197413 5.270007 6.068165 6.535429 7.701009 22 C 3.724641 4.460319 5.288723 5.824882 6.820200 23 C 2.485620 3.093163 4.042568 4.482093 5.482399 24 H 2.749223 2.794960 3.716042 4.205451 4.961864 25 H 4.610879 5.121683 5.881142 6.507128 7.345967 26 O 5.507764 6.576741 7.320698 7.840302 8.988948 27 C 6.459830 7.327275 8.036175 8.656815 9.664954 28 H 6.479610 7.226866 8.142780 8.486351 9.395461 29 H 7.411113 8.350175 9.038993 9.657996 10.702183 30 H 6.491346 7.245372 7.718472 8.671481 9.626981 31 H 4.572455 5.967999 6.709991 6.975178 8.342922 32 H 2.634019 4.107905 4.886030 4.851847 6.304802 33 H 1.087972 2.150701 3.091718 2.605332 4.075051 6 7 8 9 10 6 C 0.000000 7 C 1.389720 0.000000 8 C 2.414283 1.398584 0.000000 9 C 2.797560 2.425115 1.397637 0.000000 10 C 2.431385 2.799028 2.415720 1.391701 0.000000 11 H 3.422507 3.883908 3.392351 2.139405 1.085495 12 H 3.883150 3.408760 2.157631 1.085639 2.149405 13 H 3.397389 2.156541 1.086141 2.154520 3.398149 14 H 2.148163 1.085650 2.158450 3.408623 3.884672 15 H 1.084731 2.159509 3.405076 3.882131 3.407372 16 O 2.817215 4.205848 5.025521 4.804969 3.652419 17 H 4.131009 5.098809 5.081632 4.090459 2.785450 18 C 6.166164 7.395169 7.684192 6.837066 5.479737 19 C 7.215981 8.515569 8.939406 8.177416 6.809872 20 C 8.446026 9.711569 10.072635 9.253408 7.910562 21 C 8.814371 9.979405 10.168314 9.236461 7.957913 22 C 8.014151 9.078120 9.118436 8.105826 6.886944 23 C 6.701249 7.782328 7.847654 6.852707 5.588487 24 H 6.244521 7.200440 7.106941 6.027607 4.838267 25 H 8.568077 9.528165 9.432798 8.355153 7.234036 26 O 10.092138 11.241651 11.410173 10.463857 9.212154 27 C 10.816035 11.867131 11.893462 10.874168 9.709777 28 H 10.500554 11.487405 11.489705 10.506524 9.410743 29 H 11.830586 12.901379 12.957628 11.953254 10.782464 30 H 10.857726 11.871739 11.795135 10.689588 9.544087 31 H 9.292075 10.590998 11.026211 10.254730 8.902983 32 H 7.162782 8.517942 9.082187 8.436111 7.062680 33 H 4.952618 6.304761 6.870349 6.279865 4.919046 11 12 13 14 15 11 H 0.000000 12 H 2.457636 0.000000 13 H 4.284087 2.482426 0.000000 14 H 4.969483 4.305191 2.485101 0.000000 15 H 4.312434 4.967716 4.303711 2.490750 0.000000 16 O 3.999715 5.762022 6.089494 4.860278 2.482813 17 H 2.246792 4.568442 6.084203 6.107774 4.609192 18 C 4.995114 7.377366 8.734228 8.276904 6.212191 19 C 6.386344 8.770281 10.005233 9.323027 7.088286 20 C 7.409369 9.772560 11.119102 10.530607 8.346309 21 C 7.343084 9.623928 11.168195 10.858860 8.865508 22 C 6.201484 8.403559 10.078751 10.011571 8.218936 23 C 4.936524 7.216004 8.834119 8.728615 6.932078 24 H 4.104718 6.293371 8.048132 8.192330 6.633122 25 H 6.483169 8.530341 10.333546 10.485552 8.871301 26 O 8.573176 10.809003 12.392878 12.113732 10.134193 27 C 8.999759 11.096653 12.818666 12.772812 10.968009 28 H 8.748452 10.716602 12.377557 12.371346 10.679374 29 H 10.081362 12.183191 13.886311 13.790485 11.941208 30 H 8.743719 10.828068 12.703067 12.826853 11.094332 31 H 8.436754 10.807465 12.082167 11.367065 9.103973 32 H 6.754073 9.119512 10.163844 9.253101 6.893640 33 H 4.749664 7.033894 7.956424 7.073745 4.769685 16 17 18 19 20 16 O 0.000000 17 H 3.210384 0.000000 18 C 3.964589 2.817407 0.000000 19 C 4.715504 4.230966 1.441786 0.000000 20 C 6.030265 5.206156 2.446162 1.364772 0.000000 21 C 6.692553 5.176321 2.817359 2.411397 1.424696 22 C 6.222029 4.133944 2.446564 2.824385 2.476204 23 C 4.951692 2.809667 1.438038 2.466493 2.823744 24 H 4.918502 2.177746 2.188609 3.454196 3.908421 25 H 7.031694 4.600507 3.429701 3.907270 3.457407 26 O 7.976973 6.434284 4.129356 3.566766 2.314834 27 C 8.945752 6.990523 5.093446 4.819472 3.680231 28 H 8.820992 6.775674 5.161591 5.067385 4.059127 29 H 9.883948 8.052115 6.032467 5.584711 4.328356 30 H 9.069235 6.866640 5.168415 5.068729 4.059717 31 H 6.759828 6.239643 3.444497 2.148705 1.084419 32 H 4.464949 4.718347 2.181742 1.086024 2.127857 33 H 2.295968 3.078525 2.128186 2.607815 3.970174 21 22 23 24 25 21 C 0.000000 22 C 1.427228 0.000000 23 C 2.414707 1.368597 0.000000 24 H 3.397563 2.118858 1.084752 0.000000 25 H 2.184760 1.083026 2.129786 2.439014 0.000000 26 O 1.314719 2.423798 3.640728 4.533484 2.718159 27 C 2.411846 2.876234 4.242865 4.898237 2.582825 28 H 2.742426 2.872519 4.183022 4.711180 2.394089 29 H 3.247886 3.926581 5.283780 5.977633 3.669060 30 H 2.745145 2.877951 4.190624 4.714941 2.396528 31 H 2.159488 3.443544 3.907024 4.991663 4.333952 32 H 3.402119 3.910197 3.447895 4.351045 4.993147 33 H 4.787335 4.574457 3.452027 3.826675 5.537488 26 27 28 29 30 26 O 0.000000 27 C 1.446769 0.000000 28 H 2.093077 1.093235 0.000000 29 H 2.021150 1.088340 1.788797 0.000000 30 H 2.092933 1.093246 1.802898 1.788788 0.000000 31 H 2.508665 3.955285 4.458530 4.352155 4.456569 32 H 4.440891 5.775189 6.060981 6.456211 6.061009 33 H 6.056537 7.153583 7.238967 8.035015 7.252799 31 32 33 31 H 0.000000 32 H 2.487436 0.000000 33 H 4.676005 2.344720 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.575269 -0.329347 -0.960862 2 6 0 0.635131 -0.177253 -0.129394 3 35 0 0.862858 -2.054175 0.537881 4 6 0 1.878361 0.194887 -0.984295 5 6 0 3.112875 0.621939 -0.298576 6 6 0 4.150866 1.139361 -1.096334 7 6 0 5.332343 1.575283 -0.508622 8 6 0 5.493907 1.494398 0.878242 9 6 0 4.472936 0.972883 1.677634 10 6 0 3.285944 0.538602 1.095156 11 1 0 2.518480 0.104199 1.728079 12 1 0 4.606116 0.899305 2.752558 13 1 0 6.418258 1.833886 1.336530 14 1 0 6.128438 1.977724 -1.127419 15 1 0 4.006704 1.193538 -2.170077 16 8 0 1.752107 0.154107 -2.197210 17 1 0 0.522979 0.446813 0.754084 18 6 0 -1.883693 -0.038120 -0.628143 19 6 0 -2.909507 -0.257084 -1.617338 20 6 0 -4.217956 0.030055 -1.356346 21 6 0 -4.584673 0.546764 -0.080302 22 6 0 -3.595176 0.764830 0.924846 23 6 0 -2.284633 0.480118 0.651946 24 1 0 -1.540053 0.638097 1.424818 25 1 0 -3.877453 1.150673 1.896643 26 8 0 -5.866530 0.791456 0.079246 27 6 0 -6.389961 1.316671 1.321546 28 1 0 -5.949159 2.294343 1.533713 29 1 0 -7.460568 1.416460 1.153239 30 1 0 -6.200726 0.614364 2.137721 31 1 0 -5.001185 -0.123250 -2.090522 32 1 0 -2.622005 -0.652719 -2.587010 33 1 0 -0.363455 -0.705736 -1.959435 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6079973 0.1243387 0.1197712 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1662.4881302706 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.54D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000477 0.000044 0.000094 Ang= 0.06 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3340.02035547 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0070 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 0.000090643 0.000091094 0.000030588 2 6 0.000052275 -0.000003992 0.000037502 3 35 -0.000144485 -0.000026962 -0.000007457 4 6 0.000097341 -0.000093237 0.000076654 5 6 -0.000046086 -0.000001826 -0.000110811 6 6 0.000001838 0.000011526 -0.000008846 7 6 -0.000009166 0.000036483 0.000001468 8 6 0.000001941 0.000020026 0.000027830 9 6 0.000019784 -0.000035588 0.000002810 10 6 0.000023250 -0.000039803 0.000059801 11 1 -0.000009526 0.000019948 0.000010236 12 1 -0.000004563 0.000001173 -0.000008616 13 1 -0.000003830 -0.000002556 -0.000007968 14 1 0.000003845 -0.000010137 -0.000002823 15 1 -0.000003346 -0.000007681 -0.000011789 16 8 -0.000039451 0.000067969 -0.000010972 17 1 -0.000000858 0.000023892 -0.000015747 18 6 0.000079211 0.000061042 0.000103700 19 6 0.000013371 -0.000017476 -0.000115972 20 6 -0.000011773 0.000007699 -0.000015281 21 6 -0.000025256 -0.000063021 -0.000030213 22 6 0.000002326 -0.000033654 0.000034937 23 6 -0.000020929 0.000003882 0.000003014 24 1 0.000013368 -0.000020627 -0.000020402 25 1 -0.000013889 -0.000003551 -0.000002672 26 8 0.000028711 0.000037826 0.000042440 27 6 -0.000005391 0.000009851 -0.000001964 28 1 0.000005579 -0.000004724 -0.000009358 29 1 0.000009624 0.000007888 -0.000001322 30 1 -0.000008671 0.000008408 0.000004537 31 1 0.000002823 0.000011707 0.000006766 32 1 -0.000014810 0.000005361 0.000011875 33 1 -0.000083897 -0.000060939 -0.000071943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144485 RMS 0.000040945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099887 RMS 0.000025844 Search for a local minimum. Step number 24 out of a maximum of 174 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 16 17 18 19 20 21 22 23 24 DE= -2.78D-06 DEPred=-2.58D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D+00 5.8536D-02 Trust test= 1.08D+00 RLast= 1.95D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00249 0.00942 0.01131 0.01453 0.01923 Eigenvalues --- 0.02074 0.02148 0.02526 0.02699 0.02739 Eigenvalues --- 0.02761 0.02776 0.02810 0.02825 0.02834 Eigenvalues --- 0.02839 0.02844 0.02850 0.02853 0.02856 Eigenvalues --- 0.02859 0.02862 0.02900 0.02944 0.03073 Eigenvalues --- 0.03192 0.04570 0.07513 0.09974 0.10318 Eigenvalues --- 0.10893 0.11690 0.14263 0.15589 0.15869 Eigenvalues --- 0.15980 0.15994 0.16000 0.16001 0.16029 Eigenvalues --- 0.16050 0.16066 0.16130 0.16230 0.16393 Eigenvalues --- 0.18134 0.18953 0.20031 0.21649 0.22016 Eigenvalues --- 0.22032 0.22754 0.22937 0.23731 0.23948 Eigenvalues --- 0.24841 0.25016 0.26934 0.27454 0.29606 Eigenvalues --- 0.31957 0.31990 0.32087 0.32291 0.32476 Eigenvalues --- 0.33036 0.33237 0.33243 0.33269 0.33287 Eigenvalues --- 0.33303 0.33336 0.33405 0.33677 0.35072 Eigenvalues --- 0.43112 0.45021 0.46973 0.50216 0.50324 Eigenvalues --- 0.50518 0.51395 0.52051 0.52542 0.53733 Eigenvalues --- 0.56303 0.56376 0.56622 0.56689 0.56890 Eigenvalues --- 0.57075 0.63623 0.98569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.34485559D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25084 -0.09131 -0.25476 0.09162 0.09434 RFO-DIIS coefs: -0.07958 -0.01669 0.00554 Iteration 1 RMS(Cart)= 0.00107458 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78985 0.00005 0.00003 -0.00003 0.00000 2.78986 R2 5.10208 -0.00008 -0.00052 -0.00030 -0.00082 5.10126 R3 2.60994 -0.00003 0.00001 -0.00001 -0.00000 2.60993 R4 2.05597 -0.00000 -0.00005 0.00000 -0.00005 2.05592 R5 3.78887 -0.00006 -0.00081 0.00025 -0.00056 3.78831 R6 2.93666 -0.00003 -0.00052 0.00017 -0.00035 2.93631 R7 2.05500 -0.00002 -0.00000 -0.00002 -0.00002 2.05498 R8 2.78798 -0.00005 -0.00020 -0.00005 -0.00026 2.78772 R9 2.30575 0.00005 0.00010 0.00004 0.00014 2.30589 R10 2.66013 0.00001 0.00002 0.00001 0.00003 2.66016 R11 2.65867 0.00007 0.00019 -0.00003 0.00017 2.65884 R12 2.62619 0.00002 0.00005 -0.00002 0.00003 2.62622 R13 2.04984 0.00001 -0.00003 0.00004 0.00001 2.04985 R14 2.64294 0.00003 0.00013 -0.00007 0.00006 2.64300 R15 2.05158 -0.00001 0.00001 -0.00003 -0.00002 2.05156 R16 2.64115 0.00004 0.00007 -0.00001 0.00006 2.64121 R17 2.05251 -0.00001 -0.00002 0.00000 -0.00002 2.05249 R18 2.62993 -0.00000 0.00007 -0.00008 -0.00001 2.62992 R19 2.05156 -0.00001 0.00000 -0.00002 -0.00002 2.05154 R20 2.05129 -0.00002 -0.00001 -0.00001 -0.00002 2.05127 R21 2.72458 0.00009 0.00040 -0.00013 0.00026 2.72484 R22 2.71750 0.00003 0.00002 0.00002 0.00004 2.71753 R23 2.57905 -0.00000 0.00009 -0.00008 0.00001 2.57906 R24 2.05229 -0.00001 0.00003 -0.00003 -0.00000 2.05228 R25 2.69229 0.00003 0.00007 -0.00002 0.00005 2.69234 R26 2.04926 -0.00001 -0.00006 0.00003 -0.00003 2.04923 R27 2.69707 0.00001 0.00008 -0.00008 0.00001 2.69708 R28 2.48446 -0.00007 0.00014 -0.00026 -0.00012 2.48434 R29 2.58627 0.00002 0.00004 -0.00001 0.00003 2.58630 R30 2.04662 0.00000 -0.00003 0.00005 0.00002 2.04664 R31 2.04989 -0.00002 0.00003 -0.00004 -0.00001 2.04987 R32 2.73400 -0.00002 -0.00003 -0.00005 -0.00008 2.73392 R33 2.06591 -0.00001 -0.00001 -0.00002 -0.00003 2.06589 R34 2.05667 -0.00001 0.00001 -0.00002 -0.00001 2.05665 R35 2.06593 -0.00001 0.00003 -0.00003 -0.00000 2.06593 A1 2.23867 -0.00000 -0.00023 0.00020 -0.00004 2.23863 A2 1.97463 0.00009 0.00051 0.00002 0.00053 1.97516 A3 2.10088 -0.00006 -0.00044 -0.00061 -0.00104 2.09983 A4 1.75665 0.00010 0.00076 0.00066 0.00142 1.75807 A5 2.06974 -0.00009 -0.00026 -0.00022 -0.00049 2.06925 A6 1.95061 0.00004 -0.00010 0.00028 0.00018 1.95079 A7 2.01764 -0.00001 -0.00035 0.00011 -0.00024 2.01740 A8 1.89272 0.00003 0.00031 0.00004 0.00035 1.89308 A9 1.85308 -0.00002 -0.00017 0.00014 -0.00003 1.85305 A10 1.97362 -0.00001 0.00027 -0.00032 -0.00006 1.97356 A11 2.07493 0.00006 0.00002 0.00013 0.00015 2.07508 A12 2.04438 0.00003 -0.00004 0.00012 0.00008 2.04446 A13 2.16312 -0.00009 0.00000 -0.00025 -0.00025 2.16287 A14 2.04880 -0.00005 0.00010 -0.00005 0.00005 2.04885 A15 2.14865 0.00005 -0.00003 0.00003 0.00000 2.14865 A16 2.08573 -0.00001 -0.00008 0.00003 -0.00005 2.08568 A17 2.09730 0.00001 0.00001 0.00002 0.00003 2.09733 A18 2.07297 -0.00002 0.00008 -0.00011 -0.00003 2.07295 A19 2.11290 0.00001 -0.00009 0.00009 -0.00000 2.11289 A20 2.09373 -0.00000 0.00009 -0.00008 0.00001 2.09374 A21 2.09283 0.00000 -0.00011 0.00009 -0.00002 2.09281 A22 2.09663 0.00000 0.00002 -0.00001 0.00001 2.09664 A23 2.09944 0.00000 -0.00009 0.00007 -0.00001 2.09942 A24 2.09283 -0.00000 -0.00001 -0.00003 -0.00003 2.09279 A25 2.09091 0.00000 0.00010 -0.00005 0.00005 2.09096 A26 2.09451 0.00000 0.00000 0.00001 0.00001 2.09452 A27 2.09670 0.00000 0.00009 -0.00004 0.00005 2.09674 A28 2.09196 -0.00000 -0.00009 0.00003 -0.00006 2.09190 A29 2.09561 -0.00000 0.00006 -0.00005 0.00001 2.09563 A30 2.11104 0.00001 -0.00012 0.00006 -0.00006 2.11098 A31 2.07586 -0.00001 0.00006 -0.00001 0.00005 2.07591 A32 2.06773 -0.00003 -0.00008 -0.00006 -0.00015 2.06759 A33 2.15864 0.00005 0.00038 -0.00010 0.00029 2.15893 A34 2.05680 -0.00002 -0.00030 0.00016 -0.00014 2.05666 A35 2.11644 -0.00001 0.00036 -0.00027 0.00009 2.11653 A36 2.07095 -0.00000 0.00010 -0.00010 -0.00001 2.07094 A37 2.09578 0.00001 -0.00046 0.00037 -0.00009 2.09569 A38 2.08790 0.00000 -0.00028 0.00020 -0.00008 2.08782 A39 2.13322 -0.00001 0.00024 -0.00023 0.00001 2.13322 A40 2.06206 0.00001 0.00004 0.00003 0.00007 2.06214 A41 2.10336 0.00002 0.00005 0.00001 0.00006 2.10342 A42 2.01215 0.00001 0.00004 0.00004 0.00008 2.01223 A43 2.16768 -0.00002 -0.00009 -0.00005 -0.00014 2.16754 A44 2.08481 -0.00001 0.00014 -0.00014 -0.00001 2.08480 A45 2.10095 -0.00000 0.00008 -0.00008 0.00000 2.10096 A46 2.09742 0.00002 -0.00022 0.00023 0.00001 2.09743 A47 2.11701 0.00002 0.00004 0.00003 0.00007 2.11708 A48 2.08902 0.00000 0.00010 -0.00003 0.00007 2.08909 A49 2.07707 -0.00002 -0.00015 -0.00000 -0.00015 2.07692 A50 2.12295 -0.00001 0.00003 -0.00013 -0.00010 2.12285 A51 1.92348 0.00000 -0.00002 -0.00004 -0.00006 1.92342 A52 1.83008 -0.00001 0.00006 -0.00008 -0.00003 1.83006 A53 1.92327 0.00000 0.00005 0.00004 0.00010 1.92336 A54 1.92267 0.00000 0.00019 -0.00007 0.00012 1.92278 A55 1.93887 -0.00000 0.00001 -0.00004 -0.00003 1.93884 A56 1.92264 0.00000 -0.00029 0.00019 -0.00010 1.92254 D1 -2.56256 -0.00004 -0.00019 -0.00094 -0.00114 -2.56370 D2 -0.27183 -0.00003 -0.00024 -0.00104 -0.00128 -0.27311 D3 0.56015 -0.00002 -0.00019 -0.00102 -0.00121 0.55894 D4 2.85088 -0.00001 -0.00023 -0.00112 -0.00135 2.84953 D5 3.13042 0.00001 0.00015 -0.00022 -0.00007 3.13035 D6 -0.00536 0.00001 -0.00020 -0.00021 -0.00041 -0.00577 D7 -2.16052 -0.00001 -0.00031 -0.00029 -0.00060 -2.16112 D8 0.98688 -0.00002 -0.00065 -0.00028 -0.00094 0.98595 D9 0.00860 -0.00001 0.00013 -0.00014 -0.00000 0.00860 D10 -3.12719 -0.00001 -0.00021 -0.00013 -0.00034 -3.12753 D11 2.95151 -0.00000 -0.00049 0.00029 -0.00020 2.95131 D12 -0.15005 0.00001 0.00004 0.00027 0.00031 -0.14974 D13 -1.41170 -0.00000 -0.00029 0.00017 -0.00012 -1.41183 D14 1.76993 0.00001 0.00024 0.00015 0.00039 1.77031 D15 0.63856 -0.00001 -0.00014 0.00017 0.00004 0.63860 D16 -2.46299 0.00000 0.00040 0.00015 0.00055 -2.46244 D17 -2.98133 -0.00000 0.00100 -0.00014 0.00086 -2.98047 D18 0.15534 0.00000 0.00123 -0.00014 0.00109 0.15643 D19 0.11732 -0.00001 0.00042 -0.00011 0.00032 0.11763 D20 -3.02920 -0.00001 0.00066 -0.00011 0.00055 -3.02865 D21 3.12680 0.00000 0.00010 0.00006 0.00015 3.12695 D22 -0.01011 0.00000 0.00008 0.00010 0.00018 -0.00993 D23 -0.01005 0.00000 -0.00013 0.00006 -0.00007 -0.01013 D24 3.13622 0.00000 -0.00015 0.00010 -0.00005 3.13618 D25 -3.12997 -0.00001 -0.00016 -0.00007 -0.00023 -3.13020 D26 0.05151 -0.00000 -0.00006 -0.00010 -0.00016 0.05135 D27 0.00659 -0.00000 0.00008 -0.00007 0.00002 0.00661 D28 -3.09511 -0.00000 0.00018 -0.00010 0.00008 -3.09503 D29 0.00518 0.00000 0.00008 -0.00001 0.00007 0.00525 D30 -3.13682 -0.00000 0.00009 -0.00002 0.00007 -3.13675 D31 -3.14121 -0.00000 0.00010 -0.00006 0.00005 -3.14117 D32 -0.00002 -0.00000 0.00011 -0.00007 0.00005 0.00002 D33 0.00322 -0.00000 0.00002 -0.00003 -0.00001 0.00321 D34 3.13991 0.00000 -0.00006 0.00004 -0.00002 3.13990 D35 -3.13797 -0.00000 0.00000 -0.00002 -0.00001 -3.13798 D36 -0.00127 0.00000 -0.00007 0.00005 -0.00002 -0.00129 D37 -0.00668 -0.00000 -0.00006 0.00002 -0.00005 -0.00672 D38 3.12767 0.00000 -0.00008 0.00006 -0.00002 3.12765 D39 3.13981 -0.00000 0.00001 -0.00006 -0.00004 3.13977 D40 -0.00903 0.00000 -0.00000 -0.00002 -0.00002 -0.00904 D41 0.00171 0.00000 0.00001 0.00003 0.00005 0.00176 D42 3.10422 0.00000 -0.00009 0.00006 -0.00002 3.10419 D43 -3.13266 -0.00000 0.00003 -0.00001 0.00002 -3.13264 D44 -0.03015 -0.00000 -0.00008 0.00002 -0.00005 -0.03020 D45 -3.12431 -0.00000 -0.00033 0.00006 -0.00026 -3.12458 D46 0.01063 -0.00001 -0.00059 -0.00011 -0.00070 0.00992 D47 0.01181 0.00000 -0.00000 0.00005 0.00005 0.01187 D48 -3.13643 -0.00001 -0.00027 -0.00012 -0.00038 -3.13682 D49 3.12964 0.00000 0.00013 0.00009 0.00022 3.12986 D50 -0.02640 -0.00001 -0.00003 -0.00017 -0.00020 -0.02660 D51 -0.00618 -0.00000 -0.00021 0.00010 -0.00011 -0.00629 D52 3.12097 -0.00001 -0.00038 -0.00016 -0.00054 3.12043 D53 -0.00842 -0.00000 0.00003 -0.00015 -0.00012 -0.00854 D54 3.13549 -0.00000 -0.00015 -0.00003 -0.00018 3.13531 D55 3.13992 0.00001 0.00030 0.00002 0.00032 3.14024 D56 0.00064 0.00001 0.00011 0.00015 0.00026 0.00090 D57 -0.00067 0.00000 0.00015 0.00010 0.00025 -0.00042 D58 -3.14022 0.00001 0.00019 0.00007 0.00027 -3.13996 D59 3.13870 0.00000 0.00032 -0.00002 0.00030 3.13901 D60 -0.00085 0.00001 0.00037 -0.00005 0.00032 -0.00053 D61 0.00618 -0.00000 -0.00036 0.00005 -0.00031 0.00587 D62 -3.13351 -0.00000 0.00004 -0.00016 -0.00012 -3.13363 D63 -3.13764 -0.00000 -0.00041 0.00009 -0.00032 -3.13797 D64 0.00585 -0.00000 -0.00001 -0.00013 -0.00014 0.00571 D65 3.14002 0.00001 0.00016 0.00011 0.00027 3.14029 D66 0.00055 0.00001 0.00021 0.00008 0.00028 0.00084 D67 -0.00252 0.00000 0.00039 -0.00015 0.00024 -0.00228 D68 -3.12977 0.00001 0.00055 0.00011 0.00066 -3.12911 D69 3.13717 -0.00000 -0.00001 0.00006 0.00006 3.13723 D70 0.00992 0.00001 0.00015 0.00033 0.00048 0.01040 D71 1.06900 0.00001 0.00055 0.00049 0.00104 1.07004 D72 3.13772 0.00001 0.00080 0.00033 0.00113 3.13885 D73 -1.07690 0.00001 0.00052 0.00053 0.00105 -1.07584 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005040 0.001800 NO RMS Displacement 0.001075 0.001200 YES Predicted change in Energy=-3.523606D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429583 -0.220750 -0.298977 2 6 0 0.879796 0.238693 1.029844 3 35 0 2.839358 -0.168783 0.916513 4 6 0 0.705218 1.773426 1.198663 5 6 0 0.873547 2.366830 2.538718 6 6 0 0.515961 3.719028 2.697778 7 6 0 0.634680 4.331407 3.939657 8 6 0 1.116479 3.605041 5.033452 9 6 0 1.483590 2.264850 4.883113 10 6 0 1.362948 1.645079 3.642892 11 1 0 1.685946 0.614165 3.537224 12 1 0 1.869460 1.707060 5.730797 13 1 0 1.210395 4.084960 6.003265 14 1 0 0.353436 5.373217 4.058597 15 1 0 0.144805 4.265600 1.837458 16 8 0 0.391086 2.410366 0.206405 17 1 0 0.500836 -0.329072 1.876353 18 6 0 -0.156234 -1.425731 -0.634122 19 6 0 -0.528860 -1.649882 -2.008915 20 6 0 -1.129199 -2.811538 -2.399774 21 6 0 -1.385865 -3.830125 -1.437254 22 6 0 -1.019747 -3.644416 -0.070338 23 6 0 -0.423992 -2.473627 0.313625 24 1 0 -0.138132 -2.344924 1.352082 25 1 0 -1.209253 -4.423200 0.658051 26 8 0 -1.965021 -4.913099 -1.906370 27 6 0 -2.286840 -6.033296 -1.049275 28 1 0 -2.991369 -5.724237 -0.272583 29 1 0 -2.751644 -6.764246 -1.708167 30 1 0 -1.374952 -6.447443 -0.610953 31 1 0 -1.421044 -2.994079 -3.428091 32 1 0 -0.328630 -0.869087 -2.736728 33 1 0 0.581622 0.519227 -1.081884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476328 0.000000 3 Br 2.699468 2.004685 0.000000 4 C 2.509111 1.553828 2.899369 0.000000 5 C 3.865900 2.608774 3.595177 1.475198 0.000000 6 C 4.950742 3.876481 4.866842 2.463438 1.407696 7 C 6.223360 5.027662 5.852496 3.749838 2.424716 8 C 6.598735 5.236143 5.844591 4.269608 2.795690 9 C 5.843217 4.395174 4.847122 3.797700 2.424611 10 C 4.459912 3.006555 3.592078 2.534430 1.406996 11 H 4.122131 2.660415 2.968415 2.788293 2.174590 12 H 6.492139 5.023394 5.257073 4.679754 3.408300 13 H 7.672487 6.295870 6.828096 5.355613 3.881820 14 H 7.091313 5.984458 6.838587 4.611016 3.408653 15 H 4.977227 4.172341 5.269963 2.633068 2.151315 16 O 2.679490 2.373405 3.626334 1.220225 2.382089 17 H 2.179191 1.087449 2.532917 2.218453 2.800986 18 C 1.381117 2.571469 3.599716 3.786266 5.050830 19 C 2.425886 3.845138 4.700710 4.850830 6.227494 20 C 3.681756 5.010214 5.807870 6.110297 7.430692 21 C 4.197513 5.270207 6.066148 6.536090 7.701659 22 C 3.724825 4.460628 5.286453 5.825708 6.821056 23 C 2.485825 3.093463 4.040450 4.482842 5.483126 24 H 2.749620 2.795549 3.713590 4.206612 4.963086 25 H 4.611104 5.122071 5.878615 6.508121 7.347072 26 O 5.507812 6.576877 7.318419 7.840984 8.989641 27 C 6.459690 7.327221 8.033351 8.657398 9.665601 28 H 6.480121 7.227639 8.140908 8.487889 9.397145 29 H 7.411030 8.350163 9.035949 9.658748 10.703018 30 H 6.490407 7.244344 7.714605 8.670900 9.626400 31 H 4.572476 5.968071 6.708868 6.975454 8.343099 32 H 2.633981 4.107863 4.885974 4.851703 6.304499 33 H 1.087946 2.151047 3.092623 2.605606 4.075243 6 7 8 9 10 6 C 0.000000 7 C 1.389735 0.000000 8 C 2.414330 1.398616 0.000000 9 C 2.797611 2.425162 1.397671 0.000000 10 C 2.431438 2.799071 2.415751 1.391696 0.000000 11 H 3.422529 3.883941 3.392393 2.139422 1.085485 12 H 3.883191 3.408821 2.157684 1.085630 2.149359 13 H 3.397409 2.156540 1.086131 2.154571 3.398184 14 H 2.148159 1.085640 2.158477 3.408668 3.884705 15 H 1.084734 2.159525 3.405124 3.882185 3.407432 16 O 2.816936 4.205580 5.025319 4.804824 3.652345 17 H 4.130627 5.098548 5.081686 4.090823 2.785887 18 C 6.166194 7.395244 7.684391 6.837345 5.480022 19 C 7.215941 8.515583 8.939592 8.177722 6.810186 20 C 8.446293 9.711915 10.073152 9.254016 7.911134 21 C 8.815052 9.980199 10.169241 9.237399 7.958751 22 C 8.015059 9.079148 9.119581 8.106959 6.887965 23 C 6.701990 7.783147 7.848568 6.853631 5.589357 24 H 6.245819 7.201817 7.108349 6.028945 4.839543 25 H 8.569290 9.529542 9.434290 8.356588 7.235296 26 O 10.092922 11.242569 11.411200 10.464844 9.213002 27 C 10.816835 11.868099 11.894523 10.875136 9.710552 28 H 10.502364 11.489436 11.491903 10.508661 9.412642 29 H 11.831679 12.902659 12.958932 11.954361 10.783342 30 H 10.857273 11.871405 11.794870 10.689250 9.543595 31 H 9.292151 10.591150 11.026564 10.255211 8.903438 32 H 7.162261 8.517465 9.081952 8.436094 7.062720 33 H 4.952663 6.304870 6.870637 6.280281 4.919504 11 12 13 14 15 11 H 0.000000 12 H 2.457612 0.000000 13 H 4.284148 2.482542 0.000000 14 H 4.969506 4.305262 2.485099 0.000000 15 H 4.312458 4.967761 4.303727 2.490744 0.000000 16 O 3.999670 5.761869 6.089263 4.859968 2.482514 17 H 2.247815 4.568993 6.084287 6.107374 4.608609 18 C 4.995491 7.377670 8.734432 8.276900 6.212131 19 C 6.386778 8.770641 10.005422 9.322933 7.088112 20 C 7.410022 9.773221 11.119642 10.530858 8.346442 21 C 7.343921 9.624891 11.169175 10.859607 8.866084 22 C 6.202482 8.404699 10.079952 10.012564 8.219745 23 C 4.937397 7.216912 8.835060 8.729386 6.932732 24 H 4.105888 6.294613 8.049562 8.193691 6.634355 25 H 6.484356 8.531783 10.335125 10.486921 8.872413 26 O 8.573968 10.809999 12.393977 12.114635 10.134897 27 C 9.000430 11.097627 12.819831 12.773800 10.968746 28 H 8.750271 10.718787 12.379880 12.373371 10.681043 29 H 10.082028 12.184245 13.887736 13.791850 11.942294 30 H 8.743156 10.827738 12.702890 12.826536 11.093857 31 H 8.437324 10.808023 12.082539 11.367099 9.103891 32 H 6.754334 9.119600 10.163595 9.252460 6.892918 33 H 4.750231 7.034350 7.956704 7.073742 4.769556 16 17 18 19 20 16 O 0.000000 17 H 3.210186 0.000000 18 C 3.965058 2.817249 0.000000 19 C 4.715884 4.230854 1.441926 0.000000 20 C 6.030897 5.206238 2.446354 1.364779 0.000000 21 C 6.693497 5.176583 2.817468 2.411372 1.424725 22 C 6.223136 4.134403 2.446644 2.824397 2.476275 23 C 4.952700 2.810079 1.438056 2.466525 2.823833 24 H 4.919902 2.178716 2.188664 3.454280 3.908498 25 H 7.032973 4.601147 3.429779 3.907293 3.457478 26 O 7.977983 6.434498 4.129415 3.566744 2.314867 27 C 8.946701 6.990609 5.093279 4.819307 3.680178 28 H 8.822822 6.776520 5.161962 5.067461 4.059117 29 H 9.885133 8.052260 6.032369 5.584616 4.328343 30 H 9.069054 6.865839 5.167533 5.068211 4.059567 31 H 6.760282 6.239633 3.444666 2.148701 1.084404 32 H 4.464845 4.718066 2.181862 1.086022 2.127807 33 H 2.296170 3.078523 2.127859 2.607220 3.969602 21 22 23 24 25 21 C 0.000000 22 C 1.427232 0.000000 23 C 2.414718 1.368611 0.000000 24 H 3.397507 2.118773 1.084745 0.000000 25 H 2.184773 1.083036 2.129812 2.438896 0.000000 26 O 1.314658 2.423658 3.640628 4.533272 2.717985 27 C 2.411689 2.875864 4.242516 4.897708 2.582356 28 H 2.742582 2.872952 4.183482 4.711714 2.394725 29 H 3.247740 3.926232 5.283467 5.977121 3.668577 30 H 2.744676 2.876699 4.189317 4.713161 2.394866 31 H 2.159547 3.443615 3.907099 4.991725 4.334028 32 H 3.402077 3.910208 3.447941 4.351178 4.993169 33 H 4.786874 4.574225 3.451939 3.826957 5.537346 26 27 28 29 30 26 O 0.000000 27 C 1.446727 0.000000 28 H 2.092987 1.093220 0.000000 29 H 2.021090 1.088334 1.788852 0.000000 30 H 2.092964 1.093244 1.802865 1.788722 0.000000 31 H 2.508822 3.955403 4.458353 4.352332 4.456918 32 H 4.440868 5.775045 6.060913 6.456147 6.060673 33 H 6.056017 7.152951 7.238928 8.034419 7.251514 31 32 33 31 H 0.000000 32 H 2.487357 0.000000 33 H 4.675327 2.344032 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.574908 -0.325425 -0.962323 2 6 0 0.635472 -0.176124 -0.130317 3 35 0 0.861123 -2.054450 0.532808 4 6 0 1.879074 0.197209 -0.983815 5 6 0 3.113569 0.621983 -0.296940 6 6 0 4.151677 1.141589 -1.093150 7 6 0 5.333321 1.575399 -0.504178 8 6 0 5.495006 1.490141 0.882442 9 6 0 4.473952 0.966361 1.680306 10 6 0 3.286781 0.534247 1.096594 11 1 0 2.519256 0.098030 1.728179 12 1 0 4.607164 0.889349 2.754977 13 1 0 6.419490 1.827973 1.341658 14 1 0 6.129435 1.979586 -1.121795 15 1 0 4.007448 1.199122 -2.166713 16 8 0 1.753160 0.159820 -2.196950 17 1 0 0.523385 0.446041 0.754495 18 6 0 -1.883318 -0.035271 -0.628621 19 6 0 -2.909093 -0.250906 -1.618791 20 6 0 -4.217658 0.035022 -1.357019 21 6 0 -4.584642 0.546966 -0.079100 22 6 0 -3.595334 0.761795 0.926936 23 6 0 -2.284685 0.478260 0.653252 24 1 0 -1.540452 0.633207 1.427062 25 1 0 -3.877855 1.144113 1.900067 26 8 0 -5.866525 0.790584 0.081372 27 6 0 -6.389918 1.311374 1.325502 28 1 0 -5.950209 2.288943 1.540314 29 1 0 -7.460747 1.410211 1.158090 30 1 0 -6.199379 0.606924 2.139520 31 1 0 -5.000690 -0.115674 -2.091923 32 1 0 -2.621362 -0.642629 -2.589980 33 1 0 -0.363631 -0.698388 -1.962266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6084214 0.1243238 0.1197783 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1662.5440841914 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.54D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001442 0.000024 0.000073 Ang= -0.17 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3340.02035586 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0070 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 0.000020352 0.000045351 0.000001593 2 6 0.000018318 -0.000051231 0.000014895 3 35 -0.000049990 -0.000025742 -0.000007134 4 6 0.000006365 0.000009819 -0.000027026 5 6 0.000014732 -0.000002480 0.000014601 6 6 0.000003376 0.000008293 -0.000001527 7 6 0.000000103 0.000004812 0.000009051 8 6 -0.000003681 0.000010751 -0.000007578 9 6 0.000006781 -0.000018117 -0.000004195 10 6 -0.000002172 0.000000616 0.000011558 11 1 -0.000009166 0.000011736 0.000011756 12 1 -0.000002674 0.000004007 0.000000372 13 1 -0.000000847 -0.000003681 -0.000000204 14 1 0.000003676 -0.000004256 -0.000000334 15 1 -0.000001973 -0.000007923 -0.000007930 16 8 -0.000004825 -0.000001407 0.000021184 17 1 -0.000010309 0.000021401 0.000003172 18 6 0.000055717 -0.000006594 0.000009331 19 6 -0.000003712 0.000005318 -0.000046930 20 6 0.000000912 0.000005956 0.000035942 21 6 -0.000012248 -0.000018905 -0.000017649 22 6 0.000020952 -0.000000533 0.000025100 23 6 -0.000005286 0.000002928 0.000009465 24 1 0.000006198 0.000004283 -0.000009168 25 1 -0.000006645 0.000006218 -0.000008724 26 8 0.000008593 0.000013226 0.000010979 27 6 0.000000626 -0.000021651 -0.000010661 28 1 -0.000004565 -0.000006074 -0.000004037 29 1 -0.000004719 0.000005669 0.000003127 30 1 -0.000004750 0.000009936 0.000001722 31 1 0.000004076 0.000004611 -0.000002118 32 1 0.000002927 0.000004809 0.000012239 33 1 -0.000046144 -0.000011143 -0.000040870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055717 RMS 0.000016566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055494 RMS 0.000014212 Search for a local minimum. Step number 25 out of a maximum of 174 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 16 17 18 19 20 21 22 23 24 25 DE= -3.88D-07 DEPred=-3.52D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.76D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00255 0.00903 0.01049 0.01334 0.01674 Eigenvalues --- 0.01993 0.02084 0.02471 0.02725 0.02751 Eigenvalues --- 0.02774 0.02779 0.02810 0.02825 0.02830 Eigenvalues --- 0.02838 0.02841 0.02851 0.02852 0.02854 Eigenvalues --- 0.02860 0.02872 0.02877 0.02918 0.03075 Eigenvalues --- 0.03284 0.04535 0.07529 0.08667 0.10314 Eigenvalues --- 0.10891 0.11624 0.13947 0.15633 0.15884 Eigenvalues --- 0.15969 0.15999 0.16001 0.16004 0.16039 Eigenvalues --- 0.16052 0.16084 0.16169 0.16206 0.16376 Eigenvalues --- 0.17719 0.18858 0.20195 0.21976 0.22022 Eigenvalues --- 0.22278 0.23072 0.23308 0.23884 0.23902 Eigenvalues --- 0.24827 0.25028 0.26982 0.27882 0.30266 Eigenvalues --- 0.31961 0.31989 0.32093 0.32262 0.32515 Eigenvalues --- 0.33049 0.33237 0.33243 0.33269 0.33298 Eigenvalues --- 0.33307 0.33373 0.33437 0.33777 0.35145 Eigenvalues --- 0.43173 0.44760 0.45538 0.50274 0.50454 Eigenvalues --- 0.50605 0.50701 0.52195 0.53595 0.55539 Eigenvalues --- 0.56335 0.56386 0.56659 0.56718 0.56989 Eigenvalues --- 0.57124 0.63138 0.99503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.53952205D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.32477 -1.43908 0.16979 -0.04908 -0.04162 RFO-DIIS coefs: 0.03272 0.00249 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00210024 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78986 0.00003 -0.00002 0.00007 0.00005 2.78991 R2 5.10126 -0.00004 -0.00096 0.00003 -0.00093 5.10032 R3 2.60993 -0.00003 0.00002 -0.00008 -0.00006 2.60987 R4 2.05592 0.00002 -0.00008 0.00010 0.00002 2.05594 R5 3.78831 -0.00001 -0.00075 0.00033 -0.00043 3.78788 R6 2.93631 0.00001 -0.00047 0.00018 -0.00029 2.93602 R7 2.05498 -0.00001 -0.00005 0.00007 0.00002 2.05500 R8 2.78772 0.00003 -0.00030 0.00011 -0.00019 2.78753 R9 2.30589 -0.00002 0.00019 -0.00010 0.00009 2.30598 R10 2.66016 0.00000 0.00004 -0.00004 -0.00000 2.66016 R11 2.65884 0.00001 0.00023 -0.00013 0.00009 2.65893 R12 2.62622 0.00000 0.00004 -0.00003 0.00001 2.62623 R13 2.04985 0.00000 0.00001 -0.00001 0.00000 2.04985 R14 2.64300 -0.00001 0.00008 -0.00007 0.00001 2.64301 R15 2.05156 -0.00000 -0.00003 0.00002 -0.00001 2.05155 R16 2.64121 0.00001 0.00009 -0.00005 0.00003 2.64125 R17 2.05249 -0.00000 -0.00003 0.00002 -0.00001 2.05248 R18 2.62992 -0.00001 -0.00001 -0.00002 -0.00003 2.62989 R19 2.05154 -0.00000 -0.00003 0.00002 -0.00000 2.05154 R20 2.05127 -0.00002 -0.00002 0.00000 -0.00002 2.05125 R21 2.72484 -0.00000 0.00037 -0.00021 0.00016 2.72500 R22 2.71753 -0.00000 0.00007 -0.00008 -0.00002 2.71751 R23 2.57906 -0.00001 0.00001 -0.00003 -0.00001 2.57904 R24 2.05228 -0.00000 -0.00001 0.00001 -0.00000 2.05228 R25 2.69234 0.00001 0.00007 -0.00004 0.00003 2.69237 R26 2.04923 0.00000 -0.00004 0.00004 -0.00001 2.04922 R27 2.69708 0.00002 0.00001 0.00003 0.00005 2.69712 R28 2.48434 0.00000 -0.00017 0.00016 -0.00001 2.48434 R29 2.58630 0.00000 0.00003 -0.00002 0.00001 2.58631 R30 2.04664 -0.00001 0.00003 -0.00006 -0.00002 2.04662 R31 2.04987 -0.00001 -0.00004 0.00005 0.00001 2.04988 R32 2.73392 0.00001 -0.00011 0.00008 -0.00003 2.73389 R33 2.06589 -0.00000 -0.00003 0.00003 -0.00000 2.06588 R34 2.05665 -0.00000 -0.00002 0.00001 -0.00000 2.05665 R35 2.06593 -0.00001 -0.00001 -0.00000 -0.00001 2.06592 A1 2.23863 -0.00003 0.00001 -0.00011 -0.00010 2.23853 A2 1.97516 0.00005 0.00064 -0.00018 0.00046 1.97562 A3 2.09983 -0.00006 -0.00119 -0.00036 -0.00155 2.09828 A4 1.75807 0.00006 0.00172 0.00013 0.00185 1.75991 A5 2.06925 -0.00002 -0.00066 0.00030 -0.00036 2.06889 A6 1.95079 0.00002 0.00023 -0.00006 0.00018 1.95096 A7 2.01740 0.00000 -0.00032 0.00022 -0.00010 2.01730 A8 1.89308 0.00002 0.00030 -0.00009 0.00021 1.89329 A9 1.85305 -0.00001 -0.00006 0.00017 0.00011 1.85316 A10 1.97356 -0.00001 0.00001 -0.00010 -0.00009 1.97347 A11 2.07508 0.00003 0.00018 -0.00006 0.00013 2.07521 A12 2.04446 -0.00000 0.00015 -0.00016 -0.00001 2.04445 A13 2.16287 -0.00003 -0.00035 0.00023 -0.00012 2.16275 A14 2.04885 -0.00004 0.00005 -0.00006 -0.00001 2.04884 A15 2.14865 0.00004 0.00004 0.00000 0.00004 2.14869 A16 2.08568 -0.00000 -0.00009 0.00006 -0.00003 2.08565 A17 2.09733 0.00000 0.00005 -0.00003 0.00002 2.09736 A18 2.07295 -0.00001 -0.00003 -0.00005 -0.00008 2.07287 A19 2.11289 0.00001 -0.00002 0.00008 0.00006 2.11295 A20 2.09374 -0.00000 0.00002 -0.00002 -0.00000 2.09374 A21 2.09281 0.00000 -0.00004 0.00005 0.00001 2.09282 A22 2.09664 0.00000 0.00002 -0.00003 -0.00000 2.09663 A23 2.09942 0.00000 -0.00003 0.00004 0.00000 2.09943 A24 2.09279 0.00000 -0.00003 0.00002 -0.00001 2.09278 A25 2.09096 -0.00000 0.00006 -0.00006 0.00001 2.09097 A26 2.09452 -0.00000 0.00001 -0.00002 -0.00000 2.09452 A27 2.09674 -0.00000 0.00007 -0.00007 0.00000 2.09675 A28 2.09190 0.00000 -0.00008 0.00009 0.00000 2.09190 A29 2.09563 0.00000 0.00004 -0.00002 0.00001 2.09564 A30 2.11098 0.00001 -0.00005 0.00001 -0.00004 2.11094 A31 2.07591 -0.00001 0.00002 0.00001 0.00003 2.07593 A32 2.06759 0.00000 -0.00030 0.00031 0.00001 2.06760 A33 2.15893 -0.00001 0.00052 -0.00049 0.00003 2.15896 A34 2.05666 0.00001 -0.00022 0.00018 -0.00004 2.05661 A35 2.11653 -0.00002 0.00015 -0.00017 -0.00001 2.11652 A36 2.07094 -0.00000 -0.00002 -0.00001 -0.00003 2.07091 A37 2.09569 0.00002 -0.00013 0.00017 0.00004 2.09573 A38 2.08782 0.00002 -0.00012 0.00017 0.00004 2.08786 A39 2.13322 -0.00002 0.00002 -0.00009 -0.00006 2.13316 A40 2.06214 -0.00000 0.00010 -0.00008 0.00002 2.06216 A41 2.10342 -0.00001 0.00009 -0.00013 -0.00003 2.10338 A42 2.01223 -0.00002 0.00013 -0.00017 -0.00004 2.01219 A43 2.16754 0.00003 -0.00022 0.00029 0.00007 2.16761 A44 2.08480 -0.00001 -0.00002 0.00002 0.00001 2.08481 A45 2.10096 -0.00000 -0.00001 0.00001 -0.00001 2.10095 A46 2.09743 0.00001 0.00003 -0.00003 -0.00000 2.09742 A47 2.11708 0.00000 0.00012 -0.00007 0.00004 2.11712 A48 2.08909 -0.00001 0.00011 -0.00014 -0.00003 2.08906 A49 2.07692 0.00001 -0.00023 0.00022 -0.00001 2.07691 A50 2.12285 0.00005 -0.00020 0.00040 0.00021 2.12305 A51 1.92342 0.00001 -0.00011 0.00006 -0.00004 1.92338 A52 1.83006 -0.00000 -0.00003 0.00004 0.00002 1.83007 A53 1.92336 -0.00000 0.00013 -0.00008 0.00006 1.92342 A54 1.92278 -0.00001 0.00016 -0.00014 0.00002 1.92281 A55 1.93884 -0.00000 -0.00004 0.00002 -0.00002 1.93882 A56 1.92254 0.00001 -0.00012 0.00009 -0.00003 1.92251 D1 -2.56370 -0.00003 -0.00145 -0.00058 -0.00203 -2.56573 D2 -0.27311 -0.00003 -0.00151 -0.00058 -0.00209 -0.27520 D3 0.55894 -0.00002 -0.00155 -0.00064 -0.00219 0.55676 D4 2.84953 -0.00002 -0.00161 -0.00063 -0.00224 2.84729 D5 3.13035 0.00001 -0.00009 -0.00034 -0.00043 3.12992 D6 -0.00577 0.00001 -0.00057 -0.00007 -0.00063 -0.00640 D7 -2.16112 -0.00001 -0.00073 -0.00042 -0.00115 -2.16226 D8 0.98595 -0.00001 -0.00120 -0.00014 -0.00135 0.98460 D9 0.00860 -0.00001 -0.00000 -0.00028 -0.00028 0.00832 D10 -3.12753 -0.00001 -0.00047 -0.00001 -0.00048 -3.12801 D11 2.95131 0.00001 0.00005 0.00036 0.00041 2.95172 D12 -0.14974 0.00001 0.00035 0.00015 0.00050 -0.14924 D13 -1.41183 -0.00000 0.00015 0.00011 0.00026 -1.41157 D14 1.77031 -0.00000 0.00045 -0.00010 0.00034 1.77066 D15 0.63860 -0.00000 0.00028 0.00020 0.00047 0.63907 D16 -2.46244 -0.00000 0.00058 -0.00002 0.00056 -2.46189 D17 -2.98047 -0.00001 0.00011 -0.00017 -0.00006 -2.98053 D18 0.15643 -0.00001 0.00037 -0.00033 0.00004 0.15647 D19 0.11763 -0.00001 -0.00020 0.00005 -0.00015 0.11749 D20 -3.02865 -0.00001 0.00006 -0.00011 -0.00005 -3.02870 D21 3.12695 0.00000 0.00018 -0.00006 0.00012 3.12707 D22 -0.00993 0.00000 0.00021 -0.00008 0.00013 -0.00980 D23 -0.01013 0.00000 -0.00007 0.00009 0.00002 -0.01011 D24 3.13618 0.00000 -0.00004 0.00007 0.00003 3.13621 D25 -3.13020 -0.00000 -0.00022 0.00010 -0.00012 -3.13032 D26 0.05135 -0.00000 -0.00020 -0.00001 -0.00020 0.05114 D27 0.00661 -0.00000 0.00004 -0.00006 -0.00002 0.00659 D28 -3.09503 -0.00000 0.00007 -0.00017 -0.00010 -3.09513 D29 0.00525 -0.00000 0.00005 -0.00005 -0.00000 0.00524 D30 -3.13675 -0.00000 0.00006 -0.00005 0.00000 -3.13675 D31 -3.14117 -0.00000 0.00002 -0.00003 -0.00002 -3.14118 D32 0.00002 -0.00000 0.00002 -0.00003 -0.00001 0.00001 D33 0.00321 -0.00000 0.00000 -0.00001 -0.00001 0.00320 D34 3.13990 0.00000 0.00000 0.00002 0.00003 3.13992 D35 -3.13798 -0.00000 -0.00000 -0.00001 -0.00002 -3.13800 D36 -0.00129 0.00000 -0.00000 0.00002 0.00002 -0.00127 D37 -0.00672 0.00000 -0.00003 0.00004 0.00001 -0.00671 D38 3.12765 0.00000 0.00001 0.00004 0.00005 3.12771 D39 3.13977 -0.00000 -0.00003 0.00001 -0.00003 3.13974 D40 -0.00904 0.00000 0.00001 0.00001 0.00002 -0.00902 D41 0.00176 0.00000 0.00001 -0.00000 0.00000 0.00176 D42 3.10419 0.00000 -0.00002 0.00010 0.00008 3.10428 D43 -3.13264 -0.00000 -0.00003 -0.00001 -0.00004 -3.13268 D44 -0.03020 0.00000 -0.00006 0.00010 0.00004 -0.03016 D45 -3.12458 0.00000 -0.00033 0.00018 -0.00016 -3.12473 D46 0.00992 -0.00000 -0.00095 0.00046 -0.00048 0.00944 D47 0.01187 0.00000 0.00011 -0.00008 0.00003 0.01190 D48 -3.13682 -0.00000 -0.00050 0.00020 -0.00029 -3.13711 D49 3.12986 0.00000 0.00029 -0.00012 0.00017 3.13003 D50 -0.02660 -0.00000 -0.00029 0.00005 -0.00024 -0.02684 D51 -0.00629 0.00000 -0.00018 0.00015 -0.00003 -0.00633 D52 3.12043 -0.00000 -0.00076 0.00032 -0.00044 3.11999 D53 -0.00854 -0.00000 -0.00018 0.00007 -0.00012 -0.00866 D54 3.13531 0.00000 -0.00025 0.00017 -0.00008 3.13522 D55 3.14024 -0.00000 0.00044 -0.00022 0.00022 3.14046 D56 0.00090 0.00000 0.00037 -0.00012 0.00025 0.00116 D57 -0.00042 0.00000 0.00031 -0.00012 0.00020 -0.00023 D58 -3.13996 0.00000 0.00039 -0.00011 0.00029 -3.13967 D59 3.13901 -0.00000 0.00038 -0.00021 0.00016 3.13917 D60 -0.00053 0.00000 0.00046 -0.00020 0.00025 -0.00028 D61 0.00587 0.00000 -0.00038 0.00019 -0.00019 0.00568 D62 -3.13363 -0.00000 -0.00014 -0.00002 -0.00016 -3.13379 D63 -3.13797 -0.00000 -0.00047 0.00017 -0.00029 -3.13826 D64 0.00571 -0.00000 -0.00023 -0.00003 -0.00026 0.00545 D65 3.14029 0.00000 0.00031 -0.00022 0.00008 3.14037 D66 0.00084 0.00000 0.00039 -0.00021 0.00018 0.00102 D67 -0.00228 -0.00000 0.00032 -0.00020 0.00011 -0.00217 D68 -3.12911 0.00000 0.00089 -0.00037 0.00051 -3.12860 D69 3.13723 0.00000 0.00008 0.00000 0.00008 3.13730 D70 0.01040 0.00000 0.00065 -0.00017 0.00048 0.01088 D71 1.07004 0.00001 0.00126 -0.00007 0.00120 1.07124 D72 3.13885 0.00000 0.00139 -0.00018 0.00121 3.14006 D73 -1.07584 0.00001 0.00130 -0.00009 0.00121 -1.07463 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.008159 0.001800 NO RMS Displacement 0.002100 0.001200 NO Predicted change in Energy=-2.763367D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427711 -0.220447 -0.298278 2 6 0 0.877535 0.238809 1.030770 3 35 0 2.836244 -0.172000 0.918721 4 6 0 0.705176 1.773687 1.199158 5 6 0 0.873840 2.367276 2.538976 6 6 0 0.518229 3.720070 2.697390 7 6 0 0.637480 4.332793 3.939056 8 6 0 1.117857 3.606158 5.033305 9 6 0 1.483004 2.265336 4.883641 10 6 0 1.361819 1.645239 3.643655 11 1 0 1.683213 0.613783 3.538506 12 1 0 1.867731 1.707310 5.731687 13 1 0 1.212165 4.086341 6.002946 14 1 0 0.357754 5.375066 4.057481 15 1 0 0.148145 4.266780 1.836694 16 8 0 0.392252 2.410869 0.206614 17 1 0 0.496969 -0.328147 1.877115 18 6 0 -0.157581 -1.425568 -0.633711 19 6 0 -0.530464 -1.649431 -2.008570 20 6 0 -1.130158 -2.811320 -2.399699 21 6 0 -1.385790 -3.830541 -1.437552 22 6 0 -1.019489 -3.645081 -0.070625 23 6 0 -0.424383 -2.474056 0.313638 24 1 0 -0.137951 -2.345752 1.351990 25 1 0 -1.208325 -4.424248 0.657510 26 8 0 -1.964080 -4.913801 -1.907069 27 6 0 -2.285013 -6.034750 -1.050652 28 1 0 -2.990728 -5.726964 -0.274536 29 1 0 -2.748092 -6.766195 -1.710207 30 1 0 -1.372954 -6.447708 -0.611574 31 1 0 -1.422217 -2.993567 -3.428004 32 1 0 -0.331208 -0.868079 -2.736049 33 1 0 0.579272 0.519551 -1.081272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476356 0.000000 3 Br 2.698975 2.004461 0.000000 4 C 2.509158 1.553677 2.899275 0.000000 5 C 3.865922 2.608653 3.595022 1.475096 0.000000 6 C 4.950747 3.876326 4.866731 2.463343 1.407695 7 C 6.223423 5.027569 5.852363 3.749753 2.424736 8 C 6.598863 5.236132 5.844411 4.269536 2.795720 9 C 5.843377 4.395227 4.846902 3.797651 2.424650 10 C 4.460066 3.006617 3.591874 2.534413 1.407046 11 H 4.122274 2.660538 2.968200 2.788277 2.174600 12 H 6.492333 5.023505 5.256850 4.679718 3.408340 13 H 7.672628 6.295872 6.827917 5.355538 3.881847 14 H 7.091354 5.984337 6.838470 4.610927 3.408666 15 H 4.977094 4.172058 5.269850 2.632916 2.151266 16 O 2.679551 2.373305 3.626486 1.220272 2.381961 17 H 2.179159 1.087460 2.532806 2.218261 2.800964 18 C 1.381086 2.571403 3.597842 3.786686 5.051281 19 C 2.425941 3.845192 4.699633 4.851192 6.227855 20 C 3.681785 5.010213 5.806053 6.110851 7.431310 21 C 4.197560 5.270186 6.063210 6.536953 7.702703 22 C 3.724827 4.460535 5.282781 5.826652 6.822254 23 C 2.485811 3.093365 4.036989 4.483678 5.484160 24 H 2.749596 2.795416 3.709280 4.207612 4.964403 25 H 4.611084 5.121937 5.874384 6.509168 7.348478 26 O 5.507853 6.576858 7.315249 7.841943 8.990839 27 C 6.459959 7.327454 8.029791 8.658786 9.667359 28 H 6.481359 7.228951 8.138494 8.490657 9.400397 29 H 7.411213 8.350341 9.032135 9.660178 10.704870 30 H 6.489940 7.243722 7.709971 8.671142 9.626941 31 H 4.572484 5.968064 6.707440 6.975897 8.343583 32 H 2.634030 4.107942 4.886166 4.851688 6.304408 33 H 1.087955 2.151395 3.093887 2.605584 4.075175 6 7 8 9 10 6 C 0.000000 7 C 1.389742 0.000000 8 C 2.414338 1.398622 0.000000 9 C 2.797630 2.425187 1.397689 0.000000 10 C 2.431457 2.799085 2.415749 1.391679 0.000000 11 H 3.422526 3.883946 3.392397 2.139416 1.085474 12 H 3.883209 3.408842 2.157700 1.085629 2.149343 13 H 3.397411 2.156536 1.086128 2.154589 3.398180 14 H 2.148164 1.085635 2.158477 3.408687 3.884714 15 H 1.084736 2.159567 3.405156 3.882205 3.407431 16 O 2.816708 4.205360 5.025153 4.804737 3.652328 17 H 4.130541 5.098598 5.081908 4.091163 2.786195 18 C 6.166891 7.396015 7.685056 6.837797 5.480356 19 C 7.216464 8.516181 8.940144 8.178143 6.810524 20 C 8.447280 9.713017 10.074082 9.254625 7.911573 21 C 8.816732 9.982061 10.170778 9.238354 7.959409 22 C 8.016978 9.081275 9.121339 8.108036 6.888686 23 C 6.703580 7.784883 7.850017 6.854552 5.590002 24 H 6.247789 7.203969 7.110160 6.030107 4.840357 25 H 8.571582 9.532120 9.436426 8.357869 7.236116 26 O 10.094881 11.244767 11.413011 10.465951 9.213748 27 C 10.819543 11.871146 11.897108 10.876820 9.711753 28 H 10.506739 11.494214 11.496122 10.511799 9.415215 29 H 11.834590 12.905959 12.961721 11.956151 10.784592 30 H 10.858615 11.873048 11.796144 10.689762 9.543676 31 H 9.292939 10.592048 11.027334 10.255721 8.903805 32 H 7.162047 8.517303 9.081930 8.436192 7.062842 33 H 4.952306 6.304593 6.870609 6.280500 4.919806 11 12 13 14 15 11 H 0.000000 12 H 2.457619 0.000000 13 H 4.284158 2.482566 0.000000 14 H 4.969506 4.305279 2.485089 0.000000 15 H 4.312422 4.967780 4.303761 2.490809 0.000000 16 O 3.999700 5.761811 6.089083 4.859715 2.482167 17 H 2.248250 4.569442 6.084545 6.107374 4.608326 18 C 4.995485 7.378015 8.735134 8.277770 6.212825 19 C 6.386905 8.771011 10.006009 9.323597 7.088590 20 C 7.410038 9.773678 11.120640 10.532139 8.347489 21 C 7.343838 9.625549 11.170828 10.861792 8.867934 22 C 6.202286 8.405412 10.081837 10.015044 8.221848 23 C 4.937255 7.217539 8.836590 8.731369 6.934432 24 H 4.105647 6.295381 8.051461 8.196123 6.636442 25 H 6.484049 8.532608 10.337436 10.489946 8.874934 26 O 8.573868 10.810758 12.395944 12.117242 10.137076 27 C 9.000566 11.098870 12.822636 12.777369 10.971716 28 H 8.751576 10.721370 12.384346 12.378763 10.685726 29 H 10.082139 12.185561 13.890784 13.795750 11.945511 30 H 8.742310 10.827896 12.704365 12.828617 11.095405 31 H 8.437354 10.808420 12.083372 11.368149 9.104709 32 H 6.754543 9.119787 10.163578 9.252220 6.892498 33 H 4.750781 7.034722 7.956675 7.073321 4.768869 16 17 18 19 20 16 O 0.000000 17 H 3.209945 0.000000 18 C 3.965692 2.817271 0.000000 19 C 4.716405 4.230834 1.442010 0.000000 20 C 6.031737 5.206229 2.446411 1.364771 0.000000 21 C 6.694767 5.176733 2.817543 2.411407 1.424740 22 C 6.224500 4.134657 2.446669 2.824428 2.476286 23 C 4.953870 2.810387 1.438047 2.466557 2.823837 24 H 4.921223 2.179360 2.188637 3.454314 3.908502 25 H 7.034485 4.601468 3.429781 3.907312 3.457481 26 O 7.979395 6.434674 4.129485 3.566744 2.314851 27 C 8.948573 6.991178 5.093561 4.819447 3.680234 28 H 8.826119 6.777969 5.163113 5.068140 4.059436 29 H 9.887085 8.052811 6.032568 5.584636 4.328296 30 H 9.069717 6.865800 5.167156 5.068022 4.059514 31 H 6.760967 6.239554 3.444706 2.148655 1.084401 32 H 4.464768 4.717912 2.181918 1.086021 2.127825 33 H 2.295802 3.078542 2.127617 2.606891 3.969270 21 22 23 24 25 21 C 0.000000 22 C 1.427257 0.000000 23 C 2.414751 1.368616 0.000000 24 H 3.397535 2.118773 1.084749 0.000000 25 H 2.184781 1.083024 2.129804 2.438883 0.000000 26 O 1.314655 2.423722 3.640681 4.533330 2.718068 27 C 2.411811 2.876199 4.242850 4.898089 2.582788 28 H 2.743147 2.874299 4.184912 4.713440 2.396401 29 H 3.247810 3.926531 5.283751 5.977474 3.669016 30 H 2.744443 2.876157 4.188761 4.712415 2.394173 31 H 2.159572 3.443640 3.907102 4.991727 4.334054 32 H 3.402120 3.910238 3.447961 4.351199 4.993188 33 H 4.786617 4.574015 3.451779 3.826896 5.537149 26 27 28 29 30 26 O 0.000000 27 C 1.446712 0.000000 28 H 2.092942 1.093217 0.000000 29 H 2.021087 1.088331 1.788861 0.000000 30 H 2.092990 1.093240 1.802848 1.788696 0.000000 31 H 2.508815 3.955378 4.458256 4.352182 4.457106 32 H 4.440872 5.775155 6.061424 6.456118 6.060602 33 H 6.055732 7.152897 7.239798 8.034239 7.250828 31 32 33 31 H 0.000000 32 H 2.487329 0.000000 33 H 4.674945 2.343668 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.574496 -0.320285 -0.964302 2 6 0 0.635728 -0.173953 -0.131492 3 35 0 0.858884 -2.053916 0.527145 4 6 0 1.879986 0.200316 -0.983347 5 6 0 3.114639 0.621872 -0.294993 6 6 0 4.153585 1.142407 -1.089499 7 6 0 5.335591 1.573229 -0.499044 8 6 0 5.496803 1.484031 0.887390 9 6 0 4.474900 0.959313 1.683581 10 6 0 3.287390 0.530188 1.098395 11 1 0 2.519133 0.093257 1.728574 12 1 0 4.607714 0.879287 2.758079 13 1 0 6.421554 1.819551 1.347752 14 1 0 6.132344 1.978143 -1.115350 15 1 0 4.009645 1.203000 -2.162933 16 8 0 1.754523 0.166448 -2.196679 17 1 0 0.523748 0.446287 0.754698 18 6 0 -1.882979 -0.031845 -0.629525 19 6 0 -2.908635 -0.243260 -1.620850 20 6 0 -4.217297 0.041120 -1.357921 21 6 0 -4.584634 0.547010 -0.077678 22 6 0 -3.595467 0.757615 0.929426 23 6 0 -2.284702 0.475688 0.654612 24 1 0 -1.540670 0.626928 1.429352 25 1 0 -3.878199 1.135452 1.904229 26 8 0 -5.866659 0.789212 0.083779 27 6 0 -6.390705 1.304108 1.330067 28 1 0 -5.952541 2.281515 1.548723 29 1 0 -7.461723 1.401858 1.163237 30 1 0 -6.198905 0.596736 2.141247 31 1 0 -5.000151 -0.106388 -2.093655 32 1 0 -2.620608 -0.630185 -2.593872 33 1 0 -0.363412 -0.688997 -1.965871 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6092450 0.1242899 0.1197877 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1662.6299624938 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.54D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001644 0.000045 0.000099 Ang= -0.19 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3340.02035606 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0070 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 -0.000041185 0.000046502 -0.000022003 2 6 -0.000006660 -0.000086039 -0.000013737 3 35 0.000028645 -0.000023899 0.000004165 4 6 -0.000032621 0.000067832 -0.000110241 5 6 0.000040803 0.000002930 0.000094222 6 6 0.000003665 0.000008241 -0.000000014 7 6 0.000002134 -0.000005401 0.000008629 8 6 -0.000004949 0.000004561 -0.000016740 9 6 0.000000355 -0.000005078 0.000001450 10 6 -0.000019081 0.000015530 -0.000024178 11 1 -0.000003842 0.000003387 0.000012212 12 1 -0.000001604 0.000004405 0.000001397 13 1 0.000000969 -0.000003553 0.000001765 14 1 0.000002515 -0.000001390 -0.000000054 15 1 -0.000000559 -0.000001521 -0.000002069 16 8 0.000008660 -0.000028449 0.000047036 17 1 -0.000009061 0.000013882 0.000001820 18 6 0.000026171 -0.000065210 -0.000044940 19 6 -0.000001754 0.000026856 0.000024003 20 6 0.000000995 0.000000292 0.000035117 21 6 -0.000002850 -0.000009712 -0.000006176 22 6 0.000010480 -0.000000168 0.000001917 23 6 0.000002199 -0.000003405 0.000011673 24 1 -0.000003645 0.000010334 -0.000007145 25 1 -0.000004845 -0.000006812 -0.000003672 26 8 0.000001195 0.000019373 -0.000007806 27 6 0.000014554 -0.000015080 0.000006362 28 1 -0.000004443 -0.000001881 0.000000628 29 1 -0.000009216 0.000008204 0.000000951 30 1 -0.000002176 0.000008560 0.000000814 31 1 0.000002546 -0.000001288 -0.000003510 32 1 0.000013288 -0.000001684 0.000006755 33 1 -0.000010683 0.000019680 0.000001368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110241 RMS 0.000024448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080174 RMS 0.000014122 Search for a local minimum. Step number 26 out of a maximum of 174 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 16 17 18 19 20 21 22 23 24 25 26 DE= -2.04D-07 DEPred=-2.76D-07 R= 7.39D-01 Trust test= 7.39D-01 RLast= 6.11D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00256 0.00655 0.01011 0.01232 0.01544 Eigenvalues --- 0.01962 0.02075 0.02417 0.02734 0.02762 Eigenvalues --- 0.02775 0.02781 0.02820 0.02825 0.02830 Eigenvalues --- 0.02838 0.02841 0.02851 0.02852 0.02855 Eigenvalues --- 0.02860 0.02871 0.02889 0.02971 0.03074 Eigenvalues --- 0.03387 0.04444 0.07554 0.08424 0.10313 Eigenvalues --- 0.10883 0.11741 0.14109 0.15602 0.15825 Eigenvalues --- 0.15921 0.16000 0.16004 0.16006 0.16028 Eigenvalues --- 0.16042 0.16054 0.16095 0.16195 0.16352 Eigenvalues --- 0.18044 0.18683 0.20284 0.21955 0.22021 Eigenvalues --- 0.22175 0.23053 0.23464 0.23908 0.24474 Eigenvalues --- 0.24714 0.25207 0.26882 0.28301 0.31878 Eigenvalues --- 0.31976 0.32063 0.32098 0.32404 0.32584 Eigenvalues --- 0.33030 0.33236 0.33242 0.33269 0.33299 Eigenvalues --- 0.33328 0.33366 0.33489 0.33974 0.35231 Eigenvalues --- 0.43203 0.44640 0.45711 0.49931 0.50445 Eigenvalues --- 0.50536 0.50853 0.52626 0.53673 0.56049 Eigenvalues --- 0.56364 0.56408 0.56670 0.56793 0.57030 Eigenvalues --- 0.58260 0.63746 1.00333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.62031198D-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. 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: 2.07646 -1.21808 0.14161 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00262138 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000276 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 2.78991 -0.00000 0.00006 -0.00009 -0.00003 2.78988 R2 5.10032 -0.00000 -0.00089 0.00037 -0.00052 5.09981 R3 2.60987 0.00001 -0.00006 0.00004 -0.00002 2.60986 R4 2.05594 0.00001 0.00003 0.00001 0.00003 2.05597 R5 3.78788 0.00003 -0.00038 0.00015 -0.00022 3.78766 R6 2.93602 0.00006 -0.00026 0.00027 0.00002 2.93604 R7 2.05500 -0.00000 0.00002 -0.00003 -0.00001 2.05500 R8 2.78753 0.00008 -0.00017 0.00019 0.00002 2.78755 R9 2.30598 -0.00006 0.00008 -0.00007 0.00001 2.30599 R10 2.66016 0.00001 -0.00000 0.00002 0.00002 2.66018 R11 2.65893 -0.00002 0.00008 -0.00005 0.00003 2.65896 R12 2.62623 -0.00000 0.00001 -0.00000 0.00001 2.62624 R13 2.04985 0.00000 0.00000 0.00000 0.00000 2.04986 R14 2.64301 -0.00002 0.00000 -0.00002 -0.00001 2.64300 R15 2.05155 -0.00000 -0.00001 -0.00000 -0.00001 2.05154 R16 2.64125 -0.00001 0.00003 -0.00000 0.00002 2.64127 R17 2.05248 0.00000 -0.00000 -0.00000 -0.00001 2.05248 R18 2.62989 -0.00000 -0.00003 0.00001 -0.00002 2.62987 R19 2.05154 -0.00000 -0.00000 -0.00001 -0.00001 2.05153 R20 2.05125 -0.00001 -0.00002 0.00000 -0.00002 2.05123 R21 2.72500 -0.00006 0.00013 -0.00010 0.00003 2.72504 R22 2.71751 0.00000 -0.00002 0.00002 -0.00000 2.71751 R23 2.57904 -0.00001 -0.00002 0.00000 -0.00001 2.57903 R24 2.05228 -0.00000 -0.00000 -0.00001 -0.00001 2.05227 R25 2.69237 -0.00001 0.00002 -0.00002 0.00001 2.69237 R26 2.04922 0.00000 -0.00000 0.00000 0.00000 2.04922 R27 2.69712 -0.00001 0.00005 -0.00003 0.00002 2.69714 R28 2.48434 -0.00002 0.00001 -0.00010 -0.00009 2.48425 R29 2.58631 -0.00001 0.00001 -0.00001 -0.00000 2.58631 R30 2.04662 0.00000 -0.00003 0.00004 0.00001 2.04663 R31 2.04988 -0.00001 0.00001 -0.00002 -0.00001 2.04987 R32 2.73389 0.00001 -0.00002 -0.00000 -0.00002 2.73387 R33 2.06588 0.00000 -0.00000 0.00000 0.00000 2.06588 R34 2.05665 -0.00000 -0.00000 -0.00001 -0.00001 2.05664 R35 2.06592 -0.00000 -0.00001 -0.00001 -0.00001 2.06591 A1 2.23853 -0.00003 -0.00010 0.00003 -0.00007 2.23845 A2 1.97562 0.00000 0.00042 -0.00024 0.00018 1.97579 A3 2.09828 -0.00005 -0.00152 -0.00023 -0.00175 2.09653 A4 1.75991 0.00002 0.00179 -0.00007 0.00172 1.76163 A5 2.06889 0.00003 -0.00032 0.00022 -0.00010 2.06879 A6 1.95096 0.00001 0.00017 0.00003 0.00020 1.95116 A7 2.01730 -0.00000 -0.00007 0.00003 -0.00004 2.01726 A8 1.89329 0.00001 0.00018 -0.00031 -0.00013 1.89316 A9 1.85316 -0.00001 0.00012 0.00005 0.00017 1.85333 A10 1.97347 -0.00000 -0.00009 0.00003 -0.00006 1.97340 A11 2.07521 0.00001 0.00011 -0.00007 0.00005 2.07526 A12 2.04445 -0.00000 -0.00002 0.00010 0.00008 2.04453 A13 2.16275 -0.00001 -0.00010 -0.00003 -0.00013 2.16262 A14 2.04884 -0.00002 -0.00002 -0.00006 -0.00008 2.04876 A15 2.14869 0.00003 0.00005 0.00005 0.00010 2.14879 A16 2.08565 -0.00000 -0.00003 0.00001 -0.00002 2.08562 A17 2.09736 0.00000 0.00002 0.00000 0.00002 2.09738 A18 2.07287 -0.00000 -0.00008 0.00002 -0.00006 2.07280 A19 2.11295 0.00000 0.00006 -0.00002 0.00004 2.11299 A20 2.09374 -0.00000 -0.00001 -0.00001 -0.00002 2.09372 A21 2.09282 0.00000 0.00001 0.00000 0.00001 2.09283 A22 2.09663 0.00000 -0.00000 0.00001 0.00001 2.09664 A23 2.09943 0.00000 0.00001 0.00000 0.00001 2.09944 A24 2.09278 0.00000 -0.00001 0.00002 0.00001 2.09279 A25 2.09097 -0.00001 0.00000 -0.00002 -0.00002 2.09095 A26 2.09452 0.00000 -0.00001 0.00001 0.00000 2.09452 A27 2.09675 -0.00000 -0.00000 -0.00001 -0.00002 2.09673 A28 2.09190 0.00000 0.00001 0.00001 0.00002 2.09192 A29 2.09564 0.00000 0.00001 -0.00001 0.00001 2.09565 A30 2.11094 0.00001 -0.00004 0.00007 0.00004 2.11097 A31 2.07593 -0.00001 0.00003 -0.00006 -0.00004 2.07590 A32 2.06760 0.00000 0.00003 -0.00003 -0.00000 2.06760 A33 2.15896 -0.00002 -0.00001 -0.00003 -0.00004 2.15892 A34 2.05661 0.00002 -0.00003 0.00006 0.00004 2.05665 A35 2.11652 -0.00002 -0.00003 -0.00005 -0.00008 2.11644 A36 2.07091 -0.00000 -0.00003 0.00000 -0.00003 2.07089 A37 2.09573 0.00002 0.00006 0.00004 0.00010 2.09583 A38 2.08786 0.00001 0.00005 -0.00001 0.00004 2.08791 A39 2.13316 -0.00001 -0.00007 0.00002 -0.00005 2.13311 A40 2.06216 -0.00001 0.00001 -0.00001 0.00000 2.06216 A41 2.10338 -0.00000 -0.00004 0.00006 0.00002 2.10340 A42 2.01219 0.00000 -0.00005 0.00008 0.00003 2.01222 A43 2.16761 -0.00000 0.00009 -0.00014 -0.00005 2.16756 A44 2.08481 -0.00001 0.00001 -0.00006 -0.00005 2.08476 A45 2.10095 -0.00000 -0.00001 -0.00003 -0.00004 2.10091 A46 2.09742 0.00002 -0.00000 0.00010 0.00009 2.09752 A47 2.11712 -0.00000 0.00003 -0.00001 0.00002 2.11715 A48 2.08906 -0.00001 -0.00005 -0.00003 -0.00008 2.08898 A49 2.07691 0.00001 0.00001 0.00004 0.00005 2.07696 A50 2.12305 -0.00002 0.00024 -0.00029 -0.00006 2.12300 A51 1.92338 0.00000 -0.00004 0.00002 -0.00001 1.92337 A52 1.83007 -0.00000 0.00002 -0.00006 -0.00004 1.83004 A53 1.92342 -0.00000 0.00005 -0.00004 0.00001 1.92343 A54 1.92281 -0.00001 0.00001 -0.00002 -0.00001 1.92279 A55 1.93882 -0.00000 -0.00002 -0.00000 -0.00002 1.93880 A56 1.92251 0.00001 -0.00002 0.00009 0.00007 1.92258 D1 -2.56573 -0.00003 -0.00203 -0.00068 -0.00271 -2.56844 D2 -0.27520 -0.00002 -0.00206 -0.00058 -0.00265 -0.27784 D3 0.55676 -0.00002 -0.00218 -0.00037 -0.00255 0.55421 D4 2.84729 -0.00001 -0.00222 -0.00027 -0.00249 2.84480 D5 3.12992 0.00001 -0.00046 0.00024 -0.00021 3.12971 D6 -0.00640 0.00001 -0.00063 0.00031 -0.00032 -0.00672 D7 -2.16226 -0.00001 -0.00115 0.00004 -0.00111 -2.16338 D8 0.98460 -0.00001 -0.00132 0.00010 -0.00121 0.98338 D9 0.00832 -0.00000 -0.00030 -0.00008 -0.00038 0.00794 D10 -3.12801 -0.00000 -0.00047 -0.00001 -0.00048 -3.12849 D11 2.95172 0.00000 0.00047 -0.00022 0.00025 2.95197 D12 -0.14924 -0.00000 0.00049 -0.00031 0.00018 -0.14907 D13 -1.41157 0.00000 0.00030 -0.00020 0.00010 -1.41147 D14 1.77066 -0.00000 0.00031 -0.00029 0.00002 1.77068 D15 0.63907 -0.00000 0.00051 -0.00032 0.00019 0.63926 D16 -2.46189 -0.00001 0.00052 -0.00041 0.00012 -2.46177 D17 -2.98053 -0.00001 -0.00019 -0.00043 -0.00062 -2.98115 D18 0.15647 -0.00002 -0.00012 -0.00051 -0.00062 0.15584 D19 0.11749 -0.00001 -0.00020 -0.00033 -0.00054 0.11695 D20 -3.02870 -0.00001 -0.00013 -0.00041 -0.00054 -3.02924 D21 3.12707 -0.00000 0.00010 -0.00006 0.00005 3.12712 D22 -0.00980 -0.00000 0.00011 -0.00006 0.00006 -0.00974 D23 -0.01011 0.00000 0.00003 0.00002 0.00006 -0.01005 D24 3.13621 0.00000 0.00004 0.00002 0.00006 3.13627 D25 -3.13032 0.00000 -0.00010 0.00007 -0.00003 -3.13035 D26 0.05114 -0.00000 -0.00020 0.00005 -0.00015 0.05100 D27 0.00659 -0.00000 -0.00002 -0.00001 -0.00004 0.00655 D28 -3.09513 -0.00000 -0.00012 -0.00003 -0.00015 -3.09528 D29 0.00524 -0.00000 -0.00002 -0.00001 -0.00003 0.00521 D30 -3.13675 -0.00000 -0.00001 -0.00003 -0.00004 -3.13678 D31 -3.14118 -0.00000 -0.00003 -0.00001 -0.00004 -3.14122 D32 0.00001 -0.00000 -0.00002 -0.00003 -0.00005 -0.00004 D33 0.00320 -0.00000 -0.00001 -0.00000 -0.00001 0.00318 D34 3.13992 0.00000 0.00003 -0.00000 0.00003 3.13995 D35 -3.13800 -0.00000 -0.00002 0.00001 -0.00001 -3.13800 D36 -0.00127 0.00000 0.00002 0.00001 0.00004 -0.00124 D37 -0.00671 0.00000 0.00002 0.00001 0.00003 -0.00668 D38 3.12771 0.00000 0.00006 0.00000 0.00007 3.12777 D39 3.13974 0.00000 -0.00002 0.00001 -0.00001 3.13973 D40 -0.00902 0.00000 0.00002 0.00000 0.00002 -0.00900 D41 0.00176 -0.00000 -0.00000 -0.00000 -0.00000 0.00176 D42 3.10428 0.00000 0.00009 0.00002 0.00011 3.10439 D43 -3.13268 -0.00000 -0.00004 0.00000 -0.00004 -3.13272 D44 -0.03016 0.00000 0.00005 0.00002 0.00008 -0.03009 D45 -3.12473 0.00000 -0.00013 0.00011 -0.00002 -3.12475 D46 0.00944 0.00001 -0.00042 0.00027 -0.00015 0.00929 D47 0.01190 0.00000 0.00003 0.00005 0.00008 0.01198 D48 -3.13711 0.00000 -0.00026 0.00021 -0.00005 -3.13716 D49 3.13003 -0.00000 0.00015 -0.00003 0.00012 3.13015 D50 -0.02684 0.00000 -0.00023 0.00006 -0.00017 -0.02701 D51 -0.00633 0.00000 -0.00002 0.00004 0.00002 -0.00631 D52 3.11999 0.00000 -0.00039 0.00012 -0.00027 3.11972 D53 -0.00866 -0.00000 -0.00011 -0.00006 -0.00016 -0.00882 D54 3.13522 0.00000 -0.00006 0.00001 -0.00005 3.13517 D55 3.14046 -0.00001 0.00019 -0.00022 -0.00003 3.14043 D56 0.00116 -0.00000 0.00023 -0.00015 0.00008 0.00124 D57 -0.00023 -0.00000 0.00017 -0.00002 0.00015 -0.00007 D58 -3.13967 -0.00000 0.00027 -0.00015 0.00012 -3.13955 D59 3.13917 -0.00000 0.00013 -0.00009 0.00004 3.13921 D60 -0.00028 -0.00000 0.00023 -0.00021 0.00002 -0.00026 D61 0.00568 0.00000 -0.00017 0.00011 -0.00005 0.00563 D62 -3.13379 -0.00000 -0.00015 0.00001 -0.00015 -3.13394 D63 -3.13826 0.00000 -0.00027 0.00025 -0.00002 -3.13828 D64 0.00545 0.00000 -0.00026 0.00014 -0.00012 0.00534 D65 3.14037 -0.00000 0.00005 0.00002 0.00008 3.14045 D66 0.00102 -0.00000 0.00015 -0.00010 0.00005 0.00107 D67 -0.00217 -0.00000 0.00009 -0.00012 -0.00003 -0.00220 D68 -3.12860 -0.00000 0.00046 -0.00020 0.00026 -3.12834 D69 3.13730 0.00000 0.00008 -0.00001 0.00006 3.13737 D70 0.01088 -0.00000 0.00045 -0.00009 0.00036 0.01123 D71 1.07124 0.00000 0.00114 -0.00036 0.00078 1.07202 D72 3.14006 -0.00001 0.00114 -0.00041 0.00073 3.14079 D73 -1.07463 0.00000 0.00115 -0.00035 0.00080 -1.07383 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.011606 0.001800 NO RMS Displacement 0.002621 0.001200 NO Predicted change in Energy=-1.797123D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425123 -0.220003 -0.297678 2 6 0 0.874805 0.238958 1.031502 3 35 0 2.832795 -0.174994 0.920548 4 6 0 0.705025 1.774173 1.199516 5 6 0 0.874152 2.367805 2.539270 6 6 0 0.521488 3.721469 2.696919 7 6 0 0.641317 4.334448 3.938406 8 6 0 1.119321 3.607169 5.033259 9 6 0 1.481501 2.265440 4.884394 10 6 0 1.359737 1.645113 3.644593 11 1 0 1.678751 0.612855 3.540157 12 1 0 1.864339 1.706895 5.732945 13 1 0 1.214069 4.087512 6.002774 14 1 0 0.363896 5.377401 4.056215 15 1 0 0.153184 4.268610 1.835731 16 8 0 0.393682 2.411795 0.206754 17 1 0 0.492731 -0.327122 1.877749 18 6 0 -0.159303 -1.425430 -0.633488 19 6 0 -0.532519 -1.648918 -2.008337 20 6 0 -1.131383 -2.811138 -2.399724 21 6 0 -1.385606 -3.831112 -1.437997 22 6 0 -1.018924 -3.646024 -0.071112 23 6 0 -0.424762 -2.474621 0.313455 24 1 0 -0.137771 -2.346589 1.351680 25 1 0 -1.206836 -4.425741 0.656682 26 8 0 -1.963031 -4.914663 -1.907779 27 6 0 -2.282540 -6.036263 -1.051701 28 1 0 -2.988844 -5.729649 -0.275655 29 1 0 -2.744486 -6.768157 -1.711541 30 1 0 -1.369998 -6.448023 -0.612519 31 1 0 -1.423730 -2.993122 -3.427995 32 1 0 -0.334291 -0.866972 -2.735451 33 1 0 0.576073 0.520312 -1.080514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476340 0.000000 3 Br 2.698701 2.004342 0.000000 4 C 2.509317 1.553686 2.899048 0.000000 5 C 3.866090 2.608708 3.594769 1.475109 0.000000 6 C 4.950970 3.876382 4.866216 2.463304 1.407705 7 C 6.223679 5.027688 5.851932 3.749745 2.424764 8 C 6.599094 5.236286 5.844240 4.269555 2.795730 9 C 5.843563 4.395394 4.847039 3.797708 2.424655 10 C 4.460231 3.006772 3.592090 2.534504 1.407059 11 H 4.122404 2.660729 2.968985 2.788441 2.174627 12 H 6.492511 5.023703 5.257240 4.679799 3.408347 13 H 7.672863 6.296032 6.827756 5.355554 3.881854 14 H 7.091619 5.984439 6.837905 4.610894 3.408687 15 H 4.977251 4.172004 5.269106 2.632776 2.151237 16 O 2.679888 2.373375 3.626327 1.220275 2.381894 17 H 2.179112 1.087457 2.532839 2.218223 2.801022 18 C 1.381077 2.571334 3.596007 3.787403 5.052035 19 C 2.425949 3.845160 4.698527 4.851740 6.228444 20 C 3.681751 5.010109 5.804151 6.111628 7.432180 21 C 4.197520 5.270043 6.060102 6.538075 7.704008 22 C 3.724811 4.460387 5.278937 5.827952 6.823780 23 C 2.485777 3.093215 4.033425 4.484838 5.485483 24 H 2.749472 2.795152 3.704856 4.208817 4.965870 25 H 4.611109 5.121830 5.870017 6.510670 7.350301 26 O 5.507770 6.576663 7.311897 7.843107 8.992230 27 C 6.459789 7.327139 8.025640 8.660048 9.668927 28 H 6.481655 7.229158 8.134899 8.492829 9.402942 29 H 7.411055 8.350043 9.027943 9.661510 10.706528 30 H 6.489207 7.242766 7.704846 8.671430 9.627503 31 H 4.572453 5.967975 6.705944 6.976572 8.344343 32 H 2.634011 4.107910 4.886266 4.851782 6.304506 33 H 1.087973 2.151514 3.095237 2.605251 4.074914 6 7 8 9 10 6 C 0.000000 7 C 1.389745 0.000000 8 C 2.414322 1.398615 0.000000 9 C 2.797622 2.425200 1.397702 0.000000 10 C 2.431461 2.799103 2.415752 1.391667 0.000000 11 H 3.422542 3.883958 3.392379 2.139374 1.085465 12 H 3.883196 3.408840 2.157696 1.085623 2.149338 13 H 3.397401 2.156534 1.086125 2.154586 3.398169 14 H 2.148168 1.085629 2.158472 3.408697 3.884727 15 H 1.084737 2.159595 3.405159 3.882197 3.407416 16 O 2.816471 4.205134 5.025000 4.804694 3.652370 17 H 4.130734 5.098885 5.082175 4.091327 2.786242 18 C 6.168116 7.397256 7.685958 6.838258 5.480665 19 C 7.217439 8.517178 8.940866 8.178521 6.810792 20 C 8.448830 9.714616 10.075196 9.255117 7.911866 21 C 8.819072 9.984513 10.172504 9.239095 7.959816 22 C 8.019652 9.084083 9.123349 8.108919 6.889167 23 C 6.705805 7.787183 7.851682 6.855326 5.590449 24 H 6.250250 7.206551 7.112069 6.030996 4.840833 25 H 8.574772 9.535528 9.438913 8.358984 7.236724 26 O 10.097468 11.247514 11.414925 10.466723 9.214135 27 C 10.822573 11.874417 11.899378 10.877661 9.712101 28 H 10.511055 11.498802 11.499468 10.513398 9.416242 29 H 11.837794 12.909431 12.964132 11.957056 10.784986 30 H 10.860418 11.875099 11.797389 10.689786 9.543233 31 H 9.294310 10.593469 11.028317 10.256152 8.904067 32 H 7.162178 8.517450 9.082058 8.436299 7.062950 33 H 4.951706 6.304082 6.870373 6.280557 4.919954 11 12 13 14 15 11 H 0.000000 12 H 2.457578 0.000000 13 H 4.284117 2.482538 0.000000 14 H 4.969513 4.305272 2.485096 0.000000 15 H 4.312420 4.967767 4.303780 2.490856 0.000000 16 O 3.999896 5.761815 6.088918 4.859429 2.481767 17 H 2.248065 4.569581 6.084830 6.107691 4.608450 18 C 4.995233 7.378215 8.736055 8.279224 6.214240 19 C 6.386792 8.771195 10.006752 9.324779 7.089723 20 C 7.409640 9.773806 11.121803 10.534096 8.349373 21 C 7.343102 9.625699 11.172645 10.864797 8.870775 22 C 6.201352 8.405596 10.083944 10.018443 8.225042 23 C 4.936484 7.217752 8.838309 8.734098 6.937039 24 H 4.104569 6.295607 8.053434 8.199158 6.639263 25 H 6.482938 8.532866 10.340066 10.494075 8.878713 26 O 8.572983 10.810849 12.397982 12.120659 10.140253 27 C 8.999320 11.098853 12.825082 12.781477 10.975446 28 H 8.750670 10.721887 12.387889 12.384366 10.690906 29 H 10.080907 12.185572 13.893393 13.800131 11.949470 30 H 8.740456 10.827213 12.705786 12.831372 11.097757 31 H 8.437037 10.808533 12.084402 11.369901 9.106383 32 H 6.754663 9.119896 10.163705 9.252371 6.892571 33 H 4.751322 7.034973 7.956440 7.072645 4.767919 16 17 18 19 20 16 O 0.000000 17 H 3.209939 0.000000 18 C 3.966874 2.817400 0.000000 19 C 4.717400 4.230833 1.442028 0.000000 20 C 6.033124 5.206233 2.446368 1.364763 0.000000 21 C 6.696638 5.176898 2.817510 2.411434 1.424743 22 C 6.226542 4.135006 2.446682 2.824510 2.476310 23 C 4.955633 2.810794 1.438044 2.466599 2.823809 24 H 4.922958 2.180029 2.188582 3.454314 3.908466 25 H 7.036760 4.601979 3.429830 3.907400 3.457493 26 O 7.981374 6.434790 4.129407 3.566730 2.314835 27 C 8.950730 6.991288 5.093410 4.819390 3.680185 28 H 8.829344 6.778334 5.163396 5.068342 4.059500 29 H 9.889361 8.052919 6.032421 5.584576 4.328243 30 H 9.070730 6.865611 5.166494 5.067651 4.059306 31 H 6.762212 6.239496 3.444663 2.148621 1.084401 32 H 4.465067 4.717734 2.181912 1.086015 2.127874 33 H 2.295220 3.078379 2.127562 2.606797 3.969167 21 22 23 24 25 21 C 0.000000 22 C 1.427266 0.000000 23 C 2.414720 1.368614 0.000000 24 H 3.397529 2.118797 1.084743 0.000000 25 H 2.184771 1.083031 2.129863 2.439016 0.000000 26 O 1.314609 2.423660 3.640598 4.533283 2.717966 27 C 2.411723 2.876026 4.242675 4.897956 2.582536 28 H 2.743330 2.874703 4.185305 4.714015 2.396869 29 H 3.247709 3.926358 5.283576 5.977336 3.668754 30 H 2.744063 2.875339 4.187938 4.711499 2.393139 31 H 2.159577 3.443662 3.907074 4.991692 4.334055 32 H 3.402171 3.910313 3.447977 4.351152 4.993269 33 H 4.786530 4.573977 3.451731 3.826782 5.537153 26 27 28 29 30 26 O 0.000000 27 C 1.446701 0.000000 28 H 2.092923 1.093218 0.000000 29 H 2.021045 1.088325 1.788848 0.000000 30 H 2.092983 1.093233 1.802831 1.788729 0.000000 31 H 2.508828 3.955381 4.458185 4.352183 4.457144 32 H 4.440904 5.775141 6.061590 6.456114 6.060334 33 H 6.055606 7.152704 7.240059 8.034058 7.250097 31 32 33 31 H 0.000000 32 H 2.487370 0.000000 33 H 4.674837 2.343531 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.574183 -0.315935 -0.966021 2 6 0 0.635805 -0.171667 -0.132537 3 35 0 0.856501 -2.052487 0.524119 4 6 0 1.881043 0.201985 -0.983246 5 6 0 3.115863 0.621226 -0.293750 6 6 0 4.156134 1.140603 -1.087297 7 6 0 5.338456 1.569227 -0.495869 8 6 0 5.498643 1.478992 0.890610 9 6 0 4.475397 0.955452 1.685874 10 6 0 3.287594 0.528519 1.099709 11 1 0 2.518239 0.092566 1.729210 12 1 0 4.607405 0.874678 2.760410 13 1 0 6.423614 1.812810 1.351761 14 1 0 6.136233 1.973219 -1.111444 15 1 0 4.012901 1.202040 -2.160780 16 8 0 1.756374 0.169586 -2.196703 17 1 0 0.524038 0.447877 0.754163 18 6 0 -1.882814 -0.029064 -0.630515 19 6 0 -2.908242 -0.237564 -1.622720 20 6 0 -4.217017 0.045498 -1.358975 21 6 0 -4.584737 0.546816 -0.077040 22 6 0 -3.595799 0.754416 0.930924 23 6 0 -2.284894 0.473963 0.655279 24 1 0 -1.540997 0.622617 1.430641 25 1 0 -3.878863 1.128904 1.906931 26 8 0 -5.866836 0.787909 0.085112 27 6 0 -6.391133 1.298369 1.333106 28 1 0 -5.953966 2.275569 1.554671 29 1 0 -7.462278 1.395503 1.166784 30 1 0 -6.198353 0.588720 2.142052 31 1 0 -4.999710 -0.099797 -2.095321 32 1 0 -2.619870 -0.621034 -2.597000 33 1 0 -0.362948 -0.681603 -1.968694 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6101362 0.1242507 0.1197990 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1662.7118843040 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.54D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000954 0.000057 0.000109 Ang= -0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3340.02035625 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0070 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 -0.000062681 0.000039785 -0.000045377 2 6 -0.000019443 -0.000054497 -0.000014776 3 35 0.000072189 -0.000025521 0.000017199 4 6 -0.000052953 0.000082829 -0.000111932 5 6 0.000041418 0.000004120 0.000104477 6 6 0.000004253 0.000001174 -0.000001291 7 6 0.000003270 -0.000012284 0.000002306 8 6 -0.000002219 -0.000005931 -0.000013935 9 6 -0.000005826 0.000010546 0.000005694 10 6 -0.000022944 0.000018270 -0.000040506 11 1 0.000001469 -0.000004083 0.000004565 12 1 0.000000065 0.000001605 0.000003186 13 1 0.000001873 -0.000001291 0.000003099 14 1 0.000000550 0.000001899 0.000000371 15 1 0.000001410 0.000002677 0.000002560 16 8 0.000015984 -0.000050699 0.000042677 17 1 -0.000004113 0.000001496 0.000006261 18 6 0.000006304 -0.000075297 -0.000058314 19 6 -0.000001124 0.000027596 0.000066978 20 6 0.000005633 -0.000005959 0.000015836 21 6 0.000007158 0.000030870 0.000012274 22 6 0.000003557 0.000010199 -0.000006335 23 6 0.000010399 -0.000005404 0.000011639 24 1 -0.000007729 0.000011033 -0.000000037 25 1 0.000005187 0.000001257 -0.000002983 26 8 -0.000015868 -0.000008716 -0.000022936 27 6 0.000008695 -0.000018725 0.000002469 28 1 -0.000003423 0.000001801 0.000001333 29 1 -0.000008409 -0.000000288 0.000002885 30 1 -0.000001661 -0.000000872 -0.000002525 31 1 0.000000634 -0.000005229 -0.000002904 32 1 0.000013252 -0.000004615 -0.000001552 33 1 0.000005089 0.000032257 0.000019595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111932 RMS 0.000028353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072756 RMS 0.000015060 Search for a local minimum. Step number 27 out of a maximum of 174 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 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.86D-07 DEPred=-1.80D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.38D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00260 0.00428 0.01014 0.01175 0.01499 Eigenvalues --- 0.01958 0.02077 0.02367 0.02739 0.02767 Eigenvalues --- 0.02775 0.02783 0.02796 0.02826 0.02835 Eigenvalues --- 0.02840 0.02844 0.02851 0.02852 0.02856 Eigenvalues --- 0.02859 0.02868 0.02894 0.02941 0.03079 Eigenvalues --- 0.03466 0.04408 0.07586 0.08334 0.10315 Eigenvalues --- 0.10845 0.11746 0.14175 0.15572 0.15805 Eigenvalues --- 0.15892 0.15992 0.16000 0.16005 0.16032 Eigenvalues --- 0.16050 0.16055 0.16094 0.16228 0.16347 Eigenvalues --- 0.18148 0.19222 0.20434 0.21531 0.22020 Eigenvalues --- 0.22044 0.22856 0.23462 0.23948 0.24419 Eigenvalues --- 0.24859 0.25174 0.27120 0.28853 0.31709 Eigenvalues --- 0.31954 0.31994 0.32087 0.32395 0.32646 Eigenvalues --- 0.33072 0.33237 0.33244 0.33272 0.33297 Eigenvalues --- 0.33340 0.33387 0.33499 0.34013 0.35284 Eigenvalues --- 0.43238 0.44979 0.47400 0.49503 0.50409 Eigenvalues --- 0.50559 0.51182 0.52777 0.54117 0.55390 Eigenvalues --- 0.56384 0.56455 0.56689 0.56769 0.57323 Eigenvalues --- 0.59660 0.64737 0.99925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.84781074D-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. 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: 2.24660 -1.48183 0.23523 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00290878 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000345 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 2.78988 -0.00001 -0.00005 0.00008 0.00003 2.78990 R2 5.09981 0.00003 -0.00043 0.00033 -0.00010 5.09971 R3 2.60986 0.00002 -0.00001 0.00001 0.00000 2.60986 R4 2.05597 0.00001 0.00004 0.00002 0.00006 2.05603 R5 3.78766 0.00005 -0.00018 0.00017 -0.00001 3.78765 R6 2.93604 0.00005 0.00009 0.00006 0.00015 2.93619 R7 2.05500 0.00001 -0.00001 0.00001 -0.00000 2.05499 R8 2.78755 0.00007 0.00007 0.00005 0.00012 2.78767 R9 2.30599 -0.00007 -0.00001 -0.00005 -0.00006 2.30593 R10 2.66018 -0.00000 0.00002 -0.00002 0.00000 2.66018 R11 2.65896 -0.00004 0.00001 -0.00005 -0.00004 2.65892 R12 2.62624 -0.00001 0.00000 -0.00001 -0.00000 2.62624 R13 2.04986 -0.00000 0.00000 0.00000 0.00000 2.04986 R14 2.64300 -0.00001 -0.00002 -0.00000 -0.00002 2.64298 R15 2.05154 0.00000 -0.00001 0.00001 -0.00001 2.05154 R16 2.64127 -0.00001 0.00002 -0.00002 0.00000 2.64127 R17 2.05248 0.00000 -0.00001 0.00000 -0.00000 2.05248 R18 2.62987 0.00001 -0.00002 0.00002 -0.00000 2.62987 R19 2.05153 0.00000 -0.00001 0.00001 -0.00001 2.05153 R20 2.05123 0.00000 -0.00002 0.00000 -0.00001 2.05122 R21 2.72504 -0.00007 0.00001 -0.00008 -0.00008 2.72496 R22 2.71751 -0.00000 -0.00000 -0.00000 -0.00001 2.71750 R23 2.57903 0.00000 -0.00001 0.00001 -0.00000 2.57903 R24 2.05227 0.00000 -0.00001 0.00001 -0.00001 2.05226 R25 2.69237 -0.00001 0.00000 -0.00001 -0.00001 2.69237 R26 2.04922 0.00000 0.00000 0.00000 0.00000 2.04923 R27 2.69714 -0.00000 0.00001 0.00002 0.00003 2.69717 R28 2.48425 0.00004 -0.00011 0.00013 0.00003 2.48428 R29 2.58631 -0.00001 -0.00001 -0.00000 -0.00001 2.58630 R30 2.04663 -0.00000 0.00002 -0.00004 -0.00002 2.04662 R31 2.04987 -0.00000 -0.00002 -0.00000 -0.00002 2.04985 R32 2.73387 0.00002 -0.00002 0.00006 0.00004 2.73390 R33 2.06588 0.00000 0.00000 -0.00000 -0.00000 2.06588 R34 2.05664 0.00000 -0.00001 0.00001 -0.00001 2.05663 R35 2.06591 -0.00000 -0.00002 -0.00000 -0.00002 2.06589 A1 2.23845 -0.00003 -0.00007 -0.00004 -0.00011 2.23835 A2 1.97579 -0.00002 0.00011 -0.00015 -0.00004 1.97576 A3 2.09653 -0.00004 -0.00182 -0.00006 -0.00188 2.09465 A4 1.76163 -0.00000 0.00170 -0.00003 0.00167 1.76330 A5 2.06879 0.00005 -0.00004 0.00018 0.00015 2.06894 A6 1.95116 -0.00001 0.00020 -0.00011 0.00009 1.95125 A7 2.01726 0.00000 -0.00003 0.00009 0.00005 2.01731 A8 1.89316 0.00002 -0.00021 0.00005 -0.00016 1.89299 A9 1.85333 -0.00001 0.00019 -0.00007 0.00012 1.85345 A10 1.97340 0.00001 -0.00006 -0.00000 -0.00006 1.97334 A11 2.07526 -0.00001 0.00003 -0.00004 -0.00001 2.07524 A12 2.04453 -0.00001 0.00011 -0.00006 0.00004 2.04458 A13 2.16262 0.00003 -0.00013 0.00011 -0.00002 2.16260 A14 2.04876 -0.00000 -0.00009 0.00001 -0.00008 2.04868 A15 2.14879 -0.00000 0.00011 -0.00005 0.00007 2.14886 A16 2.08562 0.00000 -0.00002 0.00003 0.00001 2.08564 A17 2.09738 -0.00000 0.00002 -0.00003 -0.00000 2.09738 A18 2.07280 0.00001 -0.00006 0.00003 -0.00003 2.07277 A19 2.11299 -0.00000 0.00004 -0.00000 0.00003 2.11303 A20 2.09372 -0.00000 -0.00002 0.00001 -0.00002 2.09370 A21 2.09283 0.00000 0.00001 -0.00000 0.00001 2.09283 A22 2.09664 0.00000 0.00001 -0.00001 0.00001 2.09665 A23 2.09944 -0.00000 0.00001 0.00000 0.00001 2.09945 A24 2.09279 0.00000 0.00002 0.00000 0.00002 2.09281 A25 2.09095 -0.00000 -0.00003 -0.00000 -0.00003 2.09092 A26 2.09452 -0.00000 0.00000 -0.00001 -0.00000 2.09451 A27 2.09673 -0.00000 -0.00002 -0.00000 -0.00002 2.09670 A28 2.09192 0.00000 0.00002 0.00001 0.00003 2.09195 A29 2.09565 0.00000 0.00000 -0.00001 -0.00001 2.09564 A30 2.11097 0.00000 0.00006 -0.00000 0.00006 2.11103 A31 2.07590 -0.00000 -0.00006 0.00001 -0.00005 2.07585 A32 2.06760 0.00001 -0.00000 0.00004 0.00003 2.06763 A33 2.15892 -0.00002 -0.00005 -0.00005 -0.00010 2.15882 A34 2.05665 0.00002 0.00006 0.00001 0.00007 2.05672 A35 2.11644 -0.00000 -0.00009 0.00001 -0.00008 2.11637 A36 2.07089 0.00000 -0.00003 0.00001 -0.00001 2.07087 A37 2.09583 0.00000 0.00012 -0.00003 0.00009 2.09592 A38 2.08791 0.00001 0.00005 0.00001 0.00006 2.08797 A39 2.13311 0.00000 -0.00004 0.00002 -0.00003 2.13309 A40 2.06216 -0.00001 -0.00000 -0.00003 -0.00003 2.06213 A41 2.10340 -0.00001 0.00003 -0.00005 -0.00002 2.10338 A42 2.01222 -0.00001 0.00004 -0.00009 -0.00005 2.01217 A43 2.16756 0.00002 -0.00007 0.00014 0.00007 2.16763 A44 2.08476 -0.00000 -0.00007 0.00004 -0.00003 2.08473 A45 2.10091 0.00000 -0.00005 0.00004 -0.00001 2.10090 A46 2.09752 0.00000 0.00011 -0.00007 0.00004 2.09756 A47 2.11715 -0.00001 0.00002 -0.00002 -0.00000 2.11715 A48 2.08898 -0.00000 -0.00009 0.00001 -0.00008 2.08890 A49 2.07696 0.00001 0.00006 0.00002 0.00008 2.07704 A50 2.12300 0.00001 -0.00012 0.00023 0.00011 2.12311 A51 1.92337 -0.00000 -0.00001 -0.00001 -0.00002 1.92335 A52 1.83004 0.00001 -0.00005 0.00006 0.00001 1.83005 A53 1.92343 0.00000 0.00000 0.00001 0.00001 1.92345 A54 1.92279 -0.00001 -0.00002 -0.00003 -0.00006 1.92274 A55 1.93880 0.00000 -0.00002 0.00002 -0.00000 1.93880 A56 1.92258 0.00000 0.00010 -0.00005 0.00005 1.92263 D1 -2.56844 -0.00002 -0.00290 -0.00004 -0.00294 -2.57137 D2 -0.27784 -0.00002 -0.00281 -0.00007 -0.00288 -0.28073 D3 0.55421 -0.00001 -0.00266 -0.00004 -0.00270 0.55151 D4 2.84480 -0.00001 -0.00258 -0.00007 -0.00265 2.84216 D5 3.12971 0.00001 -0.00016 -0.00012 -0.00028 3.12943 D6 -0.00672 0.00001 -0.00024 -0.00004 -0.00028 -0.00700 D7 -2.16338 -0.00001 -0.00112 -0.00020 -0.00132 -2.16470 D8 0.98338 -0.00001 -0.00120 -0.00012 -0.00132 0.98207 D9 0.00794 0.00000 -0.00041 -0.00012 -0.00053 0.00741 D10 -3.12849 0.00000 -0.00049 -0.00004 -0.00053 -3.12902 D11 2.95197 0.00000 0.00021 0.00017 0.00039 2.95235 D12 -0.14907 -0.00000 0.00010 0.00012 0.00023 -0.14884 D13 -1.41147 0.00000 0.00006 0.00022 0.00028 -1.41119 D14 1.77068 -0.00000 -0.00005 0.00017 0.00012 1.77080 D15 0.63926 0.00000 0.00012 0.00016 0.00028 0.63954 D16 -2.46177 -0.00000 0.00001 0.00011 0.00012 -2.46165 D17 -2.98115 -0.00001 -0.00076 -0.00019 -0.00094 -2.98210 D18 0.15584 -0.00001 -0.00079 -0.00024 -0.00103 0.15482 D19 0.11695 -0.00000 -0.00063 -0.00014 -0.00077 0.11618 D20 -3.02924 -0.00001 -0.00066 -0.00019 -0.00086 -3.03009 D21 3.12712 -0.00000 0.00003 -0.00006 -0.00003 3.12709 D22 -0.00974 -0.00000 0.00004 -0.00007 -0.00003 -0.00977 D23 -0.01005 0.00000 0.00006 -0.00001 0.00006 -0.01000 D24 3.13627 0.00000 0.00007 -0.00002 0.00006 3.13633 D25 -3.13035 0.00000 -0.00001 0.00008 0.00007 -3.13029 D26 0.05100 0.00000 -0.00014 0.00008 -0.00005 0.05095 D27 0.00655 0.00000 -0.00004 0.00002 -0.00002 0.00653 D28 -3.09528 -0.00000 -0.00017 0.00003 -0.00014 -3.09542 D29 0.00521 -0.00000 -0.00004 -0.00001 -0.00005 0.00517 D30 -3.13678 -0.00000 -0.00005 -0.00000 -0.00005 -3.13683 D31 -3.14122 -0.00000 -0.00004 -0.00000 -0.00005 -3.14127 D32 -0.00004 -0.00000 -0.00005 0.00001 -0.00005 -0.00008 D33 0.00318 -0.00000 -0.00001 0.00001 -0.00000 0.00318 D34 3.13995 -0.00000 0.00003 -0.00001 0.00002 3.13997 D35 -3.13800 -0.00000 -0.00000 0.00000 0.00000 -3.13800 D36 -0.00124 -0.00000 0.00004 -0.00001 0.00003 -0.00121 D37 -0.00668 0.00000 0.00003 0.00000 0.00004 -0.00665 D38 3.12777 0.00000 0.00007 -0.00002 0.00005 3.12783 D39 3.13973 0.00000 -0.00001 0.00002 0.00001 3.13974 D40 -0.00900 0.00000 0.00003 0.00000 0.00003 -0.00897 D41 0.00176 -0.00000 -0.00001 -0.00002 -0.00003 0.00173 D42 3.10439 0.00000 0.00012 -0.00003 0.00009 3.10448 D43 -3.13272 -0.00000 -0.00004 -0.00000 -0.00004 -3.13276 D44 -0.03009 0.00000 0.00008 -0.00001 0.00008 -0.03001 D45 -3.12475 0.00000 0.00002 0.00011 0.00012 -3.12463 D46 0.00929 0.00001 -0.00007 0.00022 0.00015 0.00944 D47 0.01198 0.00000 0.00009 0.00003 0.00012 0.01210 D48 -3.13716 0.00001 0.00000 0.00014 0.00015 -3.13702 D49 3.13015 -0.00000 0.00011 -0.00009 0.00002 3.13017 D50 -0.02701 0.00000 -0.00016 0.00001 -0.00015 -0.02715 D51 -0.00631 0.00000 0.00003 -0.00001 0.00002 -0.00629 D52 3.11972 0.00000 -0.00024 0.00009 -0.00014 3.11958 D53 -0.00882 0.00000 -0.00018 0.00006 -0.00012 -0.00894 D54 3.13517 0.00000 -0.00005 0.00004 -0.00001 3.13516 D55 3.14043 -0.00000 -0.00008 -0.00006 -0.00014 3.14029 D56 0.00124 -0.00000 0.00005 -0.00008 -0.00004 0.00121 D57 -0.00007 -0.00000 0.00014 -0.00016 -0.00002 -0.00009 D58 -3.13955 -0.00000 0.00009 -0.00002 0.00007 -3.13948 D59 3.13921 -0.00000 0.00002 -0.00014 -0.00013 3.13909 D60 -0.00026 -0.00000 -0.00004 0.00000 -0.00004 -0.00030 D61 0.00563 0.00000 -0.00002 0.00018 0.00016 0.00578 D62 -3.13394 0.00000 -0.00015 0.00019 0.00004 -3.13390 D63 -3.13828 0.00000 0.00004 0.00002 0.00006 -3.13822 D64 0.00534 0.00000 -0.00009 0.00003 -0.00005 0.00528 D65 3.14045 -0.00001 0.00008 -0.00031 -0.00023 3.14022 D66 0.00107 -0.00001 0.00002 -0.00016 -0.00014 0.00093 D67 -0.00220 -0.00000 -0.00007 -0.00009 -0.00016 -0.00236 D68 -3.12834 -0.00001 0.00020 -0.00019 0.00001 -3.12833 D69 3.13737 -0.00000 0.00006 -0.00010 -0.00004 3.13733 D70 0.01123 -0.00001 0.00033 -0.00020 0.00013 0.01136 D71 1.07202 -0.00000 0.00069 -0.00039 0.00030 1.07232 D72 3.14079 -0.00001 0.00063 -0.00040 0.00023 3.14103 D73 -1.07383 -0.00000 0.00072 -0.00041 0.00031 -1.07352 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.013172 0.001800 NO RMS Displacement 0.002909 0.001200 NO Predicted change in Energy=-1.396609D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422331 -0.219494 -0.297017 2 6 0 0.871873 0.239122 1.032345 3 35 0 2.829260 -0.177994 0.922690 4 6 0 0.704695 1.774754 1.199876 5 6 0 0.874440 2.368479 2.539582 6 6 0 0.525150 3.723121 2.696365 7 6 0 0.645638 4.336344 3.937665 8 6 0 1.120900 3.608298 5.033189 9 6 0 1.479675 2.265557 4.885201 10 6 0 1.357268 1.645010 3.645577 11 1 0 1.673584 0.611850 3.541914 12 1 0 1.860353 1.706401 5.734319 13 1 0 1.216159 4.088792 6.002579 14 1 0 0.370866 5.380070 4.054801 15 1 0 0.158901 4.270795 1.834636 16 8 0 0.394951 2.412682 0.206851 17 1 0 0.488280 -0.326009 1.878539 18 6 0 -0.161070 -1.425299 -0.633255 19 6 0 -0.534742 -1.648381 -2.008002 20 6 0 -1.132773 -2.810951 -2.399618 21 6 0 -1.385501 -3.831697 -1.438323 22 6 0 -1.018149 -3.647033 -0.071544 23 6 0 -0.424980 -2.475225 0.313302 24 1 0 -0.137421 -2.347399 1.351385 25 1 0 -1.204882 -4.427338 0.655911 26 8 0 -1.962149 -4.915524 -1.908461 27 6 0 -2.279958 -6.038148 -1.053059 28 1 0 -2.986291 -5.732925 -0.276490 29 1 0 -2.741386 -6.770080 -1.713214 30 1 0 -1.366755 -6.449149 -0.614567 31 1 0 -1.425481 -2.992690 -3.427832 32 1 0 -0.337520 -0.865882 -2.734788 33 1 0 0.572695 0.521356 -1.079501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476353 0.000000 3 Br 2.698650 2.004339 0.000000 4 C 2.509471 1.553763 2.898936 0.000000 5 C 3.866303 2.608818 3.594466 1.475173 0.000000 6 C 4.951275 3.876522 4.865547 2.463301 1.407707 7 C 6.223991 5.027852 5.851284 3.749763 2.424764 8 C 6.599325 5.236422 5.843860 4.269590 2.795706 9 C 5.843701 4.395494 4.847042 3.797776 2.424630 10 C 4.460328 3.006844 3.592244 2.534588 1.407037 11 H 4.122397 2.660752 2.969811 2.788589 2.174637 12 H 6.492610 5.023799 5.257518 4.679892 3.408330 13 H 7.673096 6.296167 6.827359 5.355588 3.881829 14 H 7.091973 5.984613 6.837097 4.610894 3.408688 15 H 4.977553 4.172096 5.268224 2.632686 2.151221 16 O 2.680109 2.373448 3.626277 1.220243 2.381911 17 H 2.179160 1.087456 2.532932 2.218248 2.801136 18 C 1.381078 2.571282 3.594274 3.788173 5.052912 19 C 2.425938 3.845119 4.697605 4.852271 6.229083 20 C 3.681702 5.009982 5.802404 6.112391 7.433108 21 C 4.197481 5.269868 6.057073 6.539213 7.705404 22 C 3.724761 4.460152 5.274968 5.829277 6.825413 23 C 2.485708 3.092981 4.029727 4.486033 5.486919 24 H 2.749279 2.794737 3.700175 4.210019 4.967412 25 H 4.611057 5.121569 5.865356 6.512168 7.352206 26 O 5.507739 6.576503 7.308707 7.844338 8.993777 27 C 6.459930 7.327146 8.021789 8.661715 9.671022 28 H 6.482056 7.229373 8.131170 8.495192 9.405756 29 H 7.411133 8.350009 9.024172 9.663113 10.708582 30 H 6.489243 7.242703 7.700460 8.672698 9.629236 31 H 4.572420 5.967882 6.704653 6.977238 8.345166 32 H 2.633993 4.107914 4.886597 4.851881 6.304674 33 H 1.088002 2.151524 3.096763 2.604609 4.074393 6 7 8 9 10 6 C 0.000000 7 C 1.389744 0.000000 8 C 2.414302 1.398606 0.000000 9 C 2.797609 2.425201 1.397702 0.000000 10 C 2.431454 2.799109 2.415748 1.391665 0.000000 11 H 3.422552 3.883960 3.392353 2.139338 1.085459 12 H 3.883181 3.408826 2.157680 1.085620 2.149350 13 H 3.397391 2.156535 1.086124 2.154567 3.398153 14 H 2.148169 1.085626 2.158465 3.408696 3.884729 15 H 1.084740 2.159616 3.405156 3.882186 3.407394 16 O 2.816360 4.205033 5.024942 4.804710 3.652425 17 H 4.131060 5.099245 5.082401 4.091345 2.786123 18 C 6.169561 7.398690 7.686945 6.838700 5.480926 19 C 7.218550 8.518285 8.941599 8.178816 6.810953 20 C 8.450552 9.716364 10.076330 9.255507 7.912033 21 C 8.821650 9.987176 10.174284 9.239735 7.960097 22 C 8.022609 9.087148 9.125441 8.109696 6.889508 23 C 6.708295 7.789718 7.853428 6.856018 5.590778 24 H 6.252934 7.209331 7.114027 6.031768 4.841151 25 H 8.578255 9.539207 9.441466 8.359940 7.237136 26 O 10.100359 11.250547 11.416972 10.467470 9.214471 27 C 10.826319 11.878406 11.902192 10.878846 9.712750 28 H 10.515935 11.503921 11.503050 10.514924 9.417168 29 H 11.841533 12.913443 12.966956 11.958226 10.785608 30 H 10.863547 11.878527 11.799908 10.690918 9.543822 31 H 9.295852 10.595037 11.029323 10.256491 8.904216 32 H 7.162441 8.517710 9.082222 8.436370 7.062998 33 H 4.950830 6.303286 6.869841 6.280328 4.919808 11 12 13 14 15 11 H 0.000000 12 H 2.457553 0.000000 13 H 4.284068 2.482486 0.000000 14 H 4.969511 4.305252 2.485107 0.000000 15 H 4.312417 4.967754 4.303797 2.490894 0.000000 16 O 4.000068 5.761869 6.088858 4.859289 2.481530 17 H 2.247519 4.569499 6.085063 6.108129 4.608799 18 C 4.994794 7.378325 8.737062 8.280934 6.215975 19 C 6.386463 8.771235 10.007508 9.326136 7.091096 20 C 7.408981 9.773750 11.122987 10.536283 8.351553 21 C 7.342062 9.625637 11.174516 10.868113 8.873997 22 C 6.200048 8.405538 10.086134 10.022209 8.228667 23 C 4.935376 7.217767 8.840109 8.737153 6.940040 24 H 4.103086 6.295594 8.055454 8.202475 6.642427 25 H 6.481358 8.532798 10.342765 10.498604 8.882951 26 O 8.571873 10.810804 12.400158 12.124467 10.143869 27 C 8.998152 11.099041 12.828086 12.786430 10.980032 28 H 8.749332 10.722096 12.391668 12.390692 10.696892 29 H 10.079743 12.185749 13.896429 13.805153 11.954071 30 H 8.739434 10.827538 12.708512 12.835605 11.101505 31 H 8.436484 10.808476 12.085458 11.371885 9.108350 32 H 6.754644 9.119926 10.163872 9.252689 6.892860 33 H 4.751591 7.034951 7.955910 7.071696 4.766730 16 17 18 19 20 16 O 0.000000 17 H 3.209935 0.000000 18 C 3.968001 2.817658 0.000000 19 C 4.718276 4.230891 1.441987 0.000000 20 C 6.034398 5.206282 2.446278 1.364761 0.000000 21 C 6.698424 5.177111 2.817467 2.411472 1.424740 22 C 6.228523 4.135378 2.446672 2.824564 2.476307 23 C 4.957343 2.811252 1.438041 2.466611 2.823759 24 H 4.924607 2.180690 2.188521 3.454269 3.908405 25 H 7.038963 4.602447 3.429830 3.907445 3.457479 26 O 7.983299 6.435030 4.129371 3.566739 2.314806 27 C 8.953158 6.991848 5.093555 4.819518 3.680225 28 H 8.832742 6.778756 5.163797 5.068701 4.059697 29 H 9.891732 8.053414 6.032497 5.584620 4.328220 30 H 9.072507 6.866555 5.166536 5.067671 4.059266 31 H 6.763352 6.239490 3.444577 2.148604 1.084403 32 H 4.465281 4.717647 2.181863 1.086011 2.127924 33 H 2.294212 3.078173 2.127677 2.606969 3.969332 21 22 23 24 25 21 C 0.000000 22 C 1.427281 0.000000 23 C 2.414707 1.368609 0.000000 24 H 3.397546 2.118834 1.084733 0.000000 25 H 2.184771 1.083022 2.129877 2.439119 0.000000 26 O 1.314623 2.423730 3.640629 4.533375 2.718047 27 C 2.411826 2.876276 4.242912 4.898310 2.582842 28 H 2.743547 2.875158 4.185783 4.714639 2.397362 29 H 3.247780 3.926582 5.283775 5.977667 3.669065 30 H 2.744081 2.875457 4.188073 4.711749 2.393332 31 H 2.159555 3.443653 3.907026 4.991634 4.334032 32 H 3.402227 3.910361 3.447969 4.351063 4.993308 33 H 4.786686 4.574082 3.451775 3.826647 5.537238 26 27 28 29 30 26 O 0.000000 27 C 1.446720 0.000000 28 H 2.092926 1.093218 0.000000 29 H 2.021066 1.088322 1.788811 0.000000 30 H 2.093003 1.093224 1.802822 1.788752 0.000000 31 H 2.508743 3.955311 4.458248 4.352033 4.457019 32 H 4.440927 5.775259 6.061958 6.456139 6.060325 33 H 6.055763 7.153000 7.240666 8.034286 7.250212 31 32 33 31 H 0.000000 32 H 2.487425 0.000000 33 H 4.675028 2.343693 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.573867 -0.310951 -0.967970 2 6 0 0.635859 -0.169142 -0.133660 3 35 0 0.854226 -2.051179 0.520274 4 6 0 1.882098 0.204265 -0.983150 5 6 0 3.117166 0.620722 -0.292277 6 6 0 4.158932 1.138920 -1.084637 7 6 0 5.341570 1.564978 -0.491992 8 6 0 5.500539 1.473367 0.894527 9 6 0 4.475768 0.951027 1.688615 10 6 0 3.287668 0.526628 1.101219 11 1 0 2.517062 0.091642 1.729849 12 1 0 4.606830 0.869234 2.763187 13 1 0 6.425735 1.805190 1.356664 14 1 0 6.140528 1.968031 -1.106646 15 1 0 4.016560 1.201476 -2.158172 16 8 0 1.758115 0.173891 -2.196698 17 1 0 0.524366 0.449298 0.753844 18 6 0 -1.882689 -0.025999 -0.631571 19 6 0 -2.907837 -0.230942 -1.624746 20 6 0 -4.216729 0.050665 -1.360032 21 6 0 -4.584850 0.546678 -0.076155 22 6 0 -3.596144 0.750479 0.932833 23 6 0 -2.285100 0.471689 0.656192 24 1 0 -1.541304 0.617363 1.432203 25 1 0 -3.879506 1.120887 1.910299 26 8 0 -5.867091 0.786619 0.086690 27 6 0 -6.392049 1.291590 1.336659 28 1 0 -5.955573 2.268155 1.562347 29 1 0 -7.463205 1.388776 1.170451 30 1 0 -6.199012 0.578757 2.142726 31 1 0 -4.999275 -0.091978 -2.097057 32 1 0 -2.619149 -0.610505 -2.600456 33 1 0 -0.362181 -0.672994 -1.971894 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6110765 0.1242057 0.1198074 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1662.7782000169 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.54D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001182 0.000062 0.000105 Ang= -0.14 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3340.02035637 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0070 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 -0.000053531 0.000033831 -0.000037368 2 6 -0.000020089 -0.000009644 -0.000022814 3 35 0.000080366 -0.000020420 0.000026349 4 6 -0.000041802 0.000048725 -0.000058870 5 6 0.000023479 0.000003513 0.000060329 6 6 0.000003541 -0.000002473 -0.000000402 7 6 0.000002102 -0.000010668 -0.000004232 8 6 0.000001110 -0.000011167 -0.000005032 9 6 -0.000007523 0.000017419 0.000007103 10 6 -0.000016335 0.000012058 -0.000032229 11 1 0.000005346 -0.000008390 -0.000001893 12 1 0.000000761 -0.000001509 0.000002903 13 1 0.000001485 0.000001138 0.000002616 14 1 -0.000000718 0.000003751 0.000000721 15 1 0.000002887 0.000004567 0.000006429 16 8 0.000011735 -0.000034743 0.000016757 17 1 -0.000001083 -0.000013283 0.000003453 18 6 -0.000007729 -0.000054469 -0.000038031 19 6 0.000002007 0.000016749 0.000068969 20 6 0.000001397 -0.000008659 -0.000006387 21 6 0.000012476 0.000023691 0.000011829 22 6 -0.000011814 0.000007279 -0.000019133 23 6 0.000008471 -0.000003312 0.000003622 24 1 -0.000004600 0.000006246 0.000006905 25 1 0.000005791 -0.000005478 0.000003116 26 8 -0.000012384 -0.000010687 -0.000018469 27 6 0.000003249 0.000004210 0.000008233 28 1 -0.000001022 0.000004736 0.000004765 29 1 -0.000003769 -0.000001621 -0.000001460 30 1 0.000003251 -0.000003700 -0.000002745 31 1 -0.000001029 -0.000005375 -0.000001685 32 1 0.000007721 -0.000005928 -0.000007535 33 1 0.000006256 0.000023612 0.000024184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080366 RMS 0.000020954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046920 RMS 0.000012042 Search for a local minimum. Step number 28 out of a maximum of 174 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 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -1.18D-07 DEPred=-1.40D-07 R= 8.42D-01 Trust test= 8.42D-01 RLast= 6.80D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00261 0.00361 0.01033 0.01139 0.01461 Eigenvalues --- 0.01918 0.02089 0.02313 0.02736 0.02757 Eigenvalues --- 0.02771 0.02778 0.02791 0.02826 0.02836 Eigenvalues --- 0.02840 0.02849 0.02851 0.02851 0.02856 Eigenvalues --- 0.02858 0.02864 0.02890 0.02903 0.03083 Eigenvalues --- 0.03522 0.04438 0.07518 0.08308 0.10316 Eigenvalues --- 0.10858 0.11694 0.14115 0.15599 0.15820 Eigenvalues --- 0.15895 0.15994 0.16000 0.16006 0.16047 Eigenvalues --- 0.16051 0.16069 0.16096 0.16270 0.16393 Eigenvalues --- 0.18059 0.19364 0.20273 0.20823 0.22018 Eigenvalues --- 0.22037 0.22719 0.23455 0.23982 0.24266 Eigenvalues --- 0.25006 0.25179 0.27702 0.29199 0.29950 Eigenvalues --- 0.31962 0.31996 0.32094 0.32332 0.32554 Eigenvalues --- 0.33084 0.33238 0.33246 0.33274 0.33296 Eigenvalues --- 0.33340 0.33368 0.33596 0.33953 0.35303 Eigenvalues --- 0.43226 0.45253 0.47675 0.49687 0.50418 Eigenvalues --- 0.50598 0.51798 0.52909 0.53778 0.54488 Eigenvalues --- 0.56390 0.56491 0.56694 0.56739 0.57368 Eigenvalues --- 0.58631 0.63799 0.98246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.37364208D-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. 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: 1.52792 -0.52792 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00149253 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78990 -0.00002 0.00001 -0.00002 -0.00001 2.78990 R2 5.09971 0.00004 -0.00005 0.00041 0.00036 5.10007 R3 2.60986 0.00003 0.00000 0.00001 0.00001 2.60987 R4 2.05603 -0.00000 0.00003 0.00000 0.00003 2.05606 R5 3.78765 0.00005 -0.00000 0.00015 0.00015 3.78780 R6 2.93619 0.00002 0.00008 0.00010 0.00018 2.93636 R7 2.05499 0.00001 -0.00000 0.00001 0.00001 2.05500 R8 2.78767 0.00004 0.00006 0.00007 0.00013 2.78781 R9 2.30593 -0.00003 -0.00003 -0.00003 -0.00007 2.30586 R10 2.66018 -0.00000 0.00000 -0.00000 0.00000 2.66018 R11 2.65892 -0.00003 -0.00002 -0.00003 -0.00005 2.65886 R12 2.62624 -0.00001 -0.00000 -0.00001 -0.00001 2.62623 R13 2.04986 -0.00000 0.00000 -0.00001 -0.00000 2.04986 R14 2.64298 -0.00000 -0.00001 -0.00000 -0.00001 2.64297 R15 2.05154 0.00000 -0.00000 0.00000 0.00000 2.05154 R16 2.64127 -0.00001 0.00000 -0.00002 -0.00002 2.64126 R17 2.05248 0.00000 -0.00000 0.00000 0.00000 2.05248 R18 2.62987 0.00001 -0.00000 0.00002 0.00001 2.62988 R19 2.05153 0.00000 -0.00000 0.00000 0.00000 2.05153 R20 2.05122 0.00001 -0.00001 0.00001 0.00000 2.05122 R21 2.72496 -0.00005 -0.00004 -0.00006 -0.00010 2.72486 R22 2.71750 -0.00000 -0.00000 0.00000 0.00000 2.71751 R23 2.57903 0.00001 -0.00000 0.00001 0.00001 2.57903 R24 2.05226 0.00000 -0.00000 0.00000 -0.00000 2.05226 R25 2.69237 -0.00001 -0.00000 -0.00001 -0.00001 2.69235 R26 2.04923 0.00000 0.00000 0.00000 0.00001 2.04923 R27 2.69717 -0.00001 0.00002 -0.00002 -0.00000 2.69717 R28 2.48428 0.00001 0.00001 -0.00002 -0.00001 2.48427 R29 2.58630 -0.00000 -0.00001 -0.00000 -0.00001 2.58629 R30 2.04662 0.00001 -0.00001 0.00002 0.00001 2.04662 R31 2.04985 0.00001 -0.00001 0.00001 -0.00000 2.04985 R32 2.73390 0.00000 0.00002 -0.00000 0.00002 2.73392 R33 2.06588 0.00001 -0.00000 0.00001 0.00001 2.06589 R34 2.05663 0.00000 -0.00000 0.00000 0.00000 2.05663 R35 2.06589 0.00000 -0.00001 0.00001 -0.00000 2.06589 A1 2.23835 -0.00003 -0.00006 -0.00006 -0.00011 2.23823 A2 1.97576 -0.00002 -0.00002 -0.00010 -0.00012 1.97563 A3 2.09465 -0.00003 -0.00099 -0.00003 -0.00102 2.09364 A4 1.76330 -0.00000 0.00088 -0.00005 0.00083 1.76413 A5 2.06894 0.00005 0.00008 0.00016 0.00024 2.06918 A6 1.95125 -0.00001 0.00005 -0.00004 0.00001 1.95126 A7 2.01731 -0.00001 0.00003 -0.00002 0.00000 2.01731 A8 1.89299 0.00001 -0.00009 -0.00004 -0.00013 1.89287 A9 1.85345 -0.00002 0.00006 -0.00006 0.00000 1.85345 A10 1.97334 0.00001 -0.00003 0.00003 -0.00001 1.97334 A11 2.07524 -0.00002 -0.00001 -0.00004 -0.00004 2.07520 A12 2.04458 -0.00001 0.00002 -0.00001 0.00001 2.04459 A13 2.16260 0.00004 -0.00001 0.00005 0.00004 2.16264 A14 2.04868 0.00002 -0.00004 0.00001 -0.00004 2.04865 A15 2.14886 -0.00002 0.00004 -0.00001 0.00002 2.14888 A16 2.08564 0.00000 0.00001 0.00001 0.00001 2.08565 A17 2.09738 -0.00000 -0.00000 -0.00001 -0.00001 2.09737 A18 2.07277 0.00001 -0.00002 0.00003 0.00001 2.07278 A19 2.11303 -0.00001 0.00002 -0.00002 -0.00000 2.11302 A20 2.09370 0.00000 -0.00001 0.00000 -0.00001 2.09370 A21 2.09283 -0.00000 0.00000 0.00000 0.00001 2.09284 A22 2.09665 -0.00000 0.00000 -0.00000 -0.00000 2.09665 A23 2.09945 -0.00000 0.00001 -0.00000 0.00000 2.09946 A24 2.09281 0.00000 0.00001 0.00000 0.00001 2.09282 A25 2.09092 0.00000 -0.00002 0.00000 -0.00002 2.09090 A26 2.09451 -0.00000 -0.00000 -0.00000 -0.00000 2.09451 A27 2.09670 -0.00000 -0.00001 -0.00000 -0.00001 2.09669 A28 2.09195 0.00000 0.00001 0.00000 0.00001 2.09196 A29 2.09564 0.00000 -0.00000 -0.00000 -0.00000 2.09564 A30 2.11103 -0.00000 0.00003 0.00001 0.00004 2.11107 A31 2.07585 0.00000 -0.00002 -0.00001 -0.00004 2.07581 A32 2.06763 0.00001 0.00002 0.00003 0.00005 2.06768 A33 2.15882 -0.00002 -0.00005 -0.00006 -0.00011 2.15871 A34 2.05672 0.00001 0.00004 0.00003 0.00006 2.05678 A35 2.11637 0.00001 -0.00004 0.00000 -0.00004 2.11633 A36 2.07087 0.00000 -0.00001 0.00002 0.00001 2.07088 A37 2.09592 -0.00001 0.00005 -0.00002 0.00003 2.09595 A38 2.08797 -0.00001 0.00003 -0.00003 0.00001 2.08797 A39 2.13309 0.00001 -0.00002 0.00003 0.00001 2.13310 A40 2.06213 -0.00000 -0.00002 -0.00000 -0.00002 2.06211 A41 2.10338 0.00000 -0.00001 0.00003 0.00002 2.10340 A42 2.01217 0.00001 -0.00003 0.00004 0.00001 2.01218 A43 2.16763 -0.00001 0.00004 -0.00006 -0.00003 2.16761 A44 2.08473 0.00000 -0.00002 -0.00001 -0.00002 2.08470 A45 2.10090 0.00000 -0.00001 -0.00000 -0.00001 2.10089 A46 2.09756 -0.00000 0.00002 0.00001 0.00003 2.09759 A47 2.11715 -0.00001 -0.00000 -0.00002 -0.00003 2.11712 A48 2.08890 0.00000 -0.00004 0.00000 -0.00004 2.08886 A49 2.07704 0.00001 0.00004 0.00002 0.00007 2.07711 A50 2.12311 -0.00003 0.00006 -0.00014 -0.00008 2.12302 A51 1.92335 -0.00000 -0.00001 0.00002 0.00001 1.92336 A52 1.83005 0.00000 0.00000 -0.00002 -0.00002 1.83003 A53 1.92345 -0.00000 0.00001 -0.00005 -0.00004 1.92341 A54 1.92274 0.00000 -0.00003 0.00001 -0.00002 1.92272 A55 1.93880 0.00000 -0.00000 0.00001 0.00001 1.93881 A56 1.92263 -0.00000 0.00003 0.00002 0.00005 1.92268 D1 -2.57137 -0.00000 -0.00155 -0.00003 -0.00158 -2.57295 D2 -0.28073 -0.00000 -0.00152 -0.00005 -0.00157 -0.28230 D3 0.55151 -0.00000 -0.00142 0.00003 -0.00139 0.55012 D4 2.84216 -0.00000 -0.00140 0.00001 -0.00139 2.84077 D5 3.12943 0.00001 -0.00015 0.00002 -0.00013 3.12930 D6 -0.00700 0.00001 -0.00015 0.00008 -0.00007 -0.00707 D7 -2.16470 -0.00001 -0.00070 -0.00009 -0.00079 -2.16549 D8 0.98207 -0.00001 -0.00070 -0.00004 -0.00074 0.98133 D9 0.00741 0.00001 -0.00028 -0.00004 -0.00031 0.00709 D10 -3.12902 0.00001 -0.00028 0.00002 -0.00026 -3.12928 D11 2.95235 -0.00000 0.00020 -0.00013 0.00008 2.95243 D12 -0.14884 -0.00001 0.00012 -0.00021 -0.00009 -0.14893 D13 -1.41119 0.00001 0.00015 0.00000 0.00015 -1.41104 D14 1.77080 0.00000 0.00006 -0.00008 -0.00001 1.77079 D15 0.63954 0.00001 0.00015 -0.00008 0.00007 0.63961 D16 -2.46165 -0.00000 0.00006 -0.00016 -0.00010 -2.46175 D17 -2.98210 -0.00001 -0.00050 -0.00008 -0.00058 -2.98267 D18 0.15482 -0.00001 -0.00054 -0.00012 -0.00066 0.15416 D19 0.11618 -0.00000 -0.00041 0.00000 -0.00040 0.11578 D20 -3.03009 -0.00000 -0.00045 -0.00003 -0.00048 -3.03058 D21 3.12709 -0.00000 -0.00001 -0.00005 -0.00006 3.12703 D22 -0.00977 -0.00000 -0.00001 -0.00005 -0.00007 -0.00984 D23 -0.01000 -0.00000 0.00003 -0.00001 0.00002 -0.00998 D24 3.13633 -0.00000 0.00003 -0.00002 0.00001 3.13634 D25 -3.13029 0.00000 0.00004 0.00006 0.00009 -3.13019 D26 0.05095 0.00000 -0.00003 0.00008 0.00005 0.05100 D27 0.00653 0.00000 -0.00001 0.00002 0.00001 0.00654 D28 -3.09542 0.00000 -0.00007 0.00004 -0.00003 -3.09546 D29 0.00517 -0.00000 -0.00002 -0.00000 -0.00003 0.00514 D30 -3.13683 -0.00000 -0.00002 -0.00000 -0.00003 -3.13686 D31 -3.14127 0.00000 -0.00002 0.00000 -0.00002 -3.14129 D32 -0.00008 0.00000 -0.00003 0.00001 -0.00002 -0.00010 D33 0.00318 0.00000 -0.00000 0.00001 0.00001 0.00319 D34 3.13997 -0.00000 0.00001 -0.00000 0.00001 3.13998 D35 -3.13800 0.00000 0.00000 0.00001 0.00001 -3.13799 D36 -0.00121 -0.00000 0.00001 -0.00000 0.00001 -0.00120 D37 -0.00665 0.00000 0.00002 -0.00000 0.00002 -0.00663 D38 3.12783 -0.00000 0.00003 -0.00002 0.00001 3.12784 D39 3.13974 0.00000 0.00001 0.00001 0.00002 3.13976 D40 -0.00897 0.00000 0.00002 -0.00000 0.00001 -0.00896 D41 0.00173 -0.00000 -0.00001 -0.00001 -0.00003 0.00171 D42 3.10448 -0.00000 0.00005 -0.00003 0.00002 3.10450 D43 -3.13276 -0.00000 -0.00002 -0.00000 -0.00002 -3.13278 D44 -0.03001 -0.00000 0.00004 -0.00002 0.00002 -0.02999 D45 -3.12463 0.00000 0.00006 0.00008 0.00014 -3.12448 D46 0.00944 0.00001 0.00008 0.00018 0.00026 0.00970 D47 0.01210 0.00000 0.00006 0.00003 0.00009 0.01219 D48 -3.13702 0.00000 0.00008 0.00013 0.00021 -3.13681 D49 3.13017 -0.00000 0.00001 -0.00007 -0.00006 3.13010 D50 -0.02715 0.00000 -0.00008 0.00000 -0.00007 -0.02723 D51 -0.00629 -0.00000 0.00001 -0.00002 -0.00001 -0.00630 D52 3.11958 0.00000 -0.00008 0.00006 -0.00002 3.11956 D53 -0.00894 0.00000 -0.00006 0.00002 -0.00004 -0.00898 D54 3.13516 0.00000 -0.00000 0.00000 0.00000 3.13516 D55 3.14029 -0.00000 -0.00008 -0.00009 -0.00016 3.14012 D56 0.00121 -0.00000 -0.00002 -0.00010 -0.00012 0.00109 D57 -0.00009 -0.00000 -0.00001 -0.00007 -0.00008 -0.00017 D58 -3.13948 -0.00000 0.00004 -0.00014 -0.00011 -3.13959 D59 3.13909 -0.00000 -0.00007 -0.00006 -0.00012 3.13897 D60 -0.00030 -0.00000 -0.00002 -0.00013 -0.00015 -0.00045 D61 0.00578 0.00000 0.00008 0.00007 0.00016 0.00594 D62 -3.13390 0.00000 0.00002 0.00010 0.00012 -3.13378 D63 -3.13822 0.00000 0.00003 0.00016 0.00019 -3.13803 D64 0.00528 0.00000 -0.00003 0.00018 0.00015 0.00543 D65 3.14022 -0.00001 -0.00012 0.00008 -0.00004 3.14018 D66 0.00093 -0.00001 -0.00007 0.00001 -0.00007 0.00086 D67 -0.00236 -0.00000 -0.00008 -0.00003 -0.00011 -0.00247 D68 -3.12833 -0.00000 0.00001 -0.00011 -0.00010 -3.12843 D69 3.13733 -0.00000 -0.00002 -0.00005 -0.00007 3.13725 D70 0.01136 -0.00000 0.00007 -0.00013 -0.00006 0.01130 D71 1.07232 -0.00001 0.00016 -0.00041 -0.00025 1.07208 D72 3.14103 -0.00001 0.00012 -0.00039 -0.00027 3.14076 D73 -1.07352 -0.00001 0.00016 -0.00040 -0.00024 -1.07377 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006794 0.001800 NO RMS Displacement 0.001493 0.001200 NO Predicted change in Energy=-6.868520D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420925 -0.219141 -0.296910 2 6 0 0.870464 0.239214 1.032538 3 35 0 2.827651 -0.179418 0.923670 4 6 0 0.704581 1.775099 1.199890 5 6 0 0.874562 2.368777 2.539666 6 6 0 0.527095 3.723931 2.696078 7 6 0 0.647802 4.337149 3.937355 8 6 0 1.121439 3.608571 5.033222 9 6 0 1.478379 2.265310 4.885604 10 6 0 1.355770 1.644779 3.645984 11 1 0 1.670667 0.611150 3.542667 12 1 0 1.857793 1.705733 5.735010 13 1 0 1.216867 4.089045 6.002607 14 1 0 0.374462 5.381283 4.054209 15 1 0 0.162070 4.272008 1.834088 16 8 0 0.395799 2.413219 0.206731 17 1 0 0.486125 -0.325499 1.878678 18 6 0 -0.161880 -1.425185 -0.633351 19 6 0 -0.535897 -1.648090 -2.007975 20 6 0 -1.133518 -2.810863 -2.399632 21 6 0 -1.385377 -3.831958 -1.438490 22 6 0 -1.017504 -3.647503 -0.071826 23 6 0 -0.424842 -2.475464 0.313080 24 1 0 -0.136931 -2.347666 1.351068 25 1 0 -1.203488 -4.428136 0.655478 26 8 0 -1.961795 -4.915901 -1.908627 27 6 0 -2.278652 -6.038838 -1.053269 28 1 0 -2.984515 -5.734032 -0.276105 29 1 0 -2.740362 -6.770723 -1.713280 30 1 0 -1.364988 -6.449646 -0.615559 31 1 0 -1.426508 -2.992532 -3.427781 32 1 0 -0.339190 -0.865371 -2.734662 33 1 0 0.570962 0.522115 -1.079097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476349 0.000000 3 Br 2.698838 2.004417 0.000000 4 C 2.509555 1.553855 2.898942 0.000000 5 C 3.866428 2.608925 3.594342 1.475244 0.000000 6 C 4.951471 3.876663 4.865195 2.463336 1.407708 7 C 6.224167 5.027983 5.850934 3.749806 2.424757 8 C 6.599425 5.236509 5.843667 4.269640 2.795687 9 C 5.843728 4.395537 4.847077 3.797836 2.424608 10 C 4.460330 3.006864 3.592370 2.534641 1.407009 11 H 4.122328 2.660716 2.970312 2.788674 2.174637 12 H 6.492595 5.023817 5.257700 4.679960 3.408313 13 H 7.673194 6.296251 6.827152 5.355639 3.881811 14 H 7.092189 5.984763 6.836652 4.610930 3.408686 15 H 4.977808 4.172257 5.267768 2.632694 2.151226 16 O 2.680225 2.373513 3.626248 1.220209 2.381969 17 H 2.179162 1.087461 2.533007 2.218330 2.801234 18 C 1.381085 2.571215 3.593543 3.788581 5.053355 19 C 2.425932 3.845060 4.697339 4.852567 6.229418 20 C 3.681678 5.009861 5.801698 6.112791 7.433553 21 C 4.197425 5.269653 6.055613 6.539729 7.705982 22 C 3.724703 4.459890 5.272935 5.829876 6.826084 23 C 2.485639 3.092720 4.027823 4.486570 5.487513 24 H 2.749119 2.794325 3.697663 4.210485 4.967969 25 H 4.611009 5.121290 5.862902 6.512852 7.352992 26 O 5.507680 6.576272 7.307187 7.844866 8.994374 27 C 6.459774 7.326764 8.019691 8.662218 9.671605 28 H 6.481626 7.228629 8.128620 8.495589 9.406197 29 H 7.411010 8.349659 9.022283 9.663605 10.709140 30 H 6.489239 7.242536 7.698260 8.673258 9.629933 31 H 4.572424 5.967806 6.704223 6.977620 8.345596 32 H 2.634012 4.107939 4.887004 4.852034 6.304874 33 H 1.088020 2.151450 3.097721 2.604152 4.074037 6 7 8 9 10 6 C 0.000000 7 C 1.389740 0.000000 8 C 2.414290 1.398600 0.000000 9 C 2.797596 2.425191 1.397694 0.000000 10 C 2.431439 2.799103 2.415745 1.391672 0.000000 11 H 3.422554 3.883955 3.392336 2.139322 1.085460 12 H 3.883168 3.408811 2.157665 1.085621 2.149366 13 H 3.397386 2.156538 1.086125 2.154552 3.398147 14 H 2.148170 1.085627 2.158460 3.408686 3.884724 15 H 1.084738 2.159610 3.405143 3.882171 3.407377 16 O 2.816390 4.205065 5.024982 4.804759 3.652466 17 H 4.131308 5.099469 5.082488 4.091267 2.785974 18 C 6.170347 7.399422 7.687370 6.838791 5.480935 19 C 7.219188 8.518872 8.941907 8.178841 6.810921 20 C 8.451475 9.717232 10.076770 9.255496 7.911939 21 C 8.822905 9.988385 10.174903 9.239693 7.959925 22 C 8.024034 9.088534 9.126183 8.109679 6.889324 23 C 6.709498 7.790869 7.854057 6.856031 5.590638 24 H 6.254140 7.210509 7.114669 6.031726 4.840910 25 H 8.579928 9.540872 9.442383 8.359940 7.236935 26 O 10.101712 11.251865 11.417628 10.467386 9.214253 27 C 10.827811 11.879882 11.902878 10.878620 9.712362 28 H 10.517525 11.505462 11.503566 10.514282 9.416353 29 H 11.842992 12.914882 12.967596 11.957965 10.785207 30 H 10.865017 11.880038 11.800796 10.691024 9.543741 31 H 9.296724 10.595859 11.029740 10.256493 8.904149 32 H 7.162756 8.517992 9.082379 8.436419 7.063029 33 H 4.950303 6.302792 6.869475 6.280111 4.919623 11 12 13 14 15 11 H 0.000000 12 H 2.457539 0.000000 13 H 4.284039 2.482453 0.000000 14 H 4.969507 4.305234 2.485112 0.000000 15 H 4.312422 4.967740 4.303792 2.490891 0.000000 16 O 4.000151 5.761930 6.088902 4.859316 2.481535 17 H 2.247067 4.569319 6.085144 6.108418 4.609129 18 C 4.994398 7.378194 8.737483 8.281841 6.217009 19 C 6.386134 8.771071 10.007813 9.326892 7.091979 20 C 7.408410 9.773432 11.123429 10.537425 8.352843 21 C 7.341153 9.625137 11.175146 10.869709 8.875732 22 C 6.198947 8.404987 10.086889 10.024007 8.230586 23 C 4.934427 7.217351 8.840741 8.738616 6.941635 24 H 4.101841 6.295070 8.056105 8.203971 6.644004 25 H 6.480049 8.532142 10.343708 10.500763 8.885177 26 O 8.570862 10.810202 12.400830 12.126233 10.145757 27 C 8.996782 11.098166 12.828798 12.788453 10.982145 28 H 8.747289 10.720613 12.392202 12.392924 10.699286 29 H 10.078403 12.184841 13.897091 13.807147 11.956163 30 H 8.738471 10.827107 12.709449 12.837574 11.103447 31 H 8.436004 10.808194 12.085875 11.372970 9.109576 32 H 6.754590 9.119904 10.164026 9.253040 6.893286 33 H 4.751630 7.034838 7.955547 7.071136 4.766082 16 17 18 19 20 16 O 0.000000 17 H 3.210007 0.000000 18 C 3.968639 2.817713 0.000000 19 C 4.718815 4.230821 1.441931 0.000000 20 C 6.035145 5.206171 2.446208 1.364766 0.000000 21 C 6.699371 5.177004 2.817401 2.411474 1.424732 22 C 6.229557 4.135345 2.446651 2.824583 2.476310 23 C 4.958224 2.811282 1.438042 2.466612 2.823742 24 H 4.925377 2.180763 2.188495 3.454236 3.908387 25 H 7.040116 4.602461 3.429831 3.907469 3.457480 26 O 7.984297 6.434888 4.129300 3.566741 2.314804 27 C 8.954193 6.991606 5.093413 4.819474 3.680197 28 H 8.833875 6.777954 5.163434 5.068532 4.059615 29 H 9.892762 8.053154 6.032378 5.584611 4.328224 30 H 9.073418 6.866805 5.166526 5.067658 4.059217 31 H 6.764069 6.239370 3.444517 2.148619 1.084406 32 H 4.465552 4.717574 2.181820 1.086010 2.127943 33 H 2.293537 3.078000 2.127845 2.607248 3.969610 21 22 23 24 25 21 C 0.000000 22 C 1.427279 0.000000 23 C 2.414684 1.368604 0.000000 24 H 3.397554 2.118871 1.084733 0.000000 25 H 2.184768 1.083027 2.129896 2.439211 0.000000 26 O 1.314618 2.423708 3.640596 4.533385 2.718010 27 C 2.411775 2.876145 4.242778 4.898221 2.582664 28 H 2.743405 2.874798 4.185371 4.714223 2.396928 29 H 3.247743 3.926463 5.283656 5.977585 3.668883 30 H 2.744071 2.875482 4.188122 4.711899 2.393349 31 H 2.159538 3.443648 3.907011 4.991619 4.334017 32 H 3.402235 3.910379 3.447965 4.351011 4.993331 33 H 4.786896 4.574225 3.451849 3.826546 5.537365 26 27 28 29 30 26 O 0.000000 27 C 1.446729 0.000000 28 H 2.092946 1.093222 0.000000 29 H 2.021062 1.088322 1.788802 0.000000 30 H 2.092983 1.093223 1.802831 1.788781 0.000000 31 H 2.508727 3.955305 4.458281 4.352063 4.456907 32 H 4.440943 5.775237 6.061856 6.456162 6.060280 33 H 6.055988 7.153117 7.240551 8.034459 7.250395 31 32 33 31 H 0.000000 32 H 2.487466 0.000000 33 H 4.675355 2.344011 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.573750 -0.308989 -0.968972 2 6 0 0.635794 -0.168042 -0.134260 3 35 0 0.853153 -2.050371 0.519405 4 6 0 1.882600 0.204824 -0.983326 5 6 0 3.117746 0.620346 -0.291878 6 6 0 4.160352 1.137433 -1.083860 7 6 0 5.343053 1.562639 -0.490735 8 6 0 5.501222 1.471299 0.895887 9 6 0 4.475599 0.950077 1.689596 10 6 0 3.287441 0.526505 1.101704 11 1 0 2.516154 0.092385 1.730098 12 1 0 4.606045 0.868505 2.764259 13 1 0 6.426460 1.802460 1.358418 14 1 0 6.142679 1.964816 -1.105094 15 1 0 4.018583 1.199812 -2.157484 16 8 0 1.759038 0.174669 -2.196887 17 1 0 0.524385 0.450292 0.753334 18 6 0 -1.882676 -0.024896 -0.632220 19 6 0 -2.907703 -0.228454 -1.625724 20 6 0 -4.216638 0.052597 -1.360608 21 6 0 -4.584857 0.546555 -0.075975 22 6 0 -3.596239 0.748800 0.933409 23 6 0 -2.285149 0.470673 0.656341 24 1 0 -1.541335 0.615208 1.432547 25 1 0 -3.879718 1.117544 1.911476 26 8 0 -5.867106 0.786224 0.087170 27 6 0 -6.392049 1.289154 1.337978 28 1 0 -5.955368 2.265228 1.565406 29 1 0 -7.463163 1.386897 1.171829 30 1 0 -6.199222 0.574856 2.142797 31 1 0 -4.999164 -0.089010 -2.097859 32 1 0 -2.618939 -0.606602 -2.601960 33 1 0 -0.361677 -0.669663 -1.973326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6114685 0.1241884 0.1198162 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1662.8094467714 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.54D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000328 0.000031 0.000051 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3340.02035644 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0070 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 -0.000028294 0.000025765 -0.000027526 2 6 -0.000014139 0.000025119 -0.000010396 3 35 0.000058109 -0.000013530 0.000026042 4 6 -0.000015018 0.000008128 -0.000002790 5 6 0.000003797 0.000000698 0.000008943 6 6 0.000002959 -0.000004030 0.000000212 7 6 0.000000593 -0.000005626 -0.000006724 8 6 0.000002709 -0.000010070 0.000002706 9 6 -0.000005601 0.000013950 0.000004378 10 6 -0.000007034 0.000003359 -0.000014406 11 1 0.000005202 -0.000008078 -0.000005385 12 1 0.000000632 -0.000002880 0.000001458 13 1 0.000000689 0.000002068 0.000001340 14 1 -0.000000877 0.000003295 0.000000344 15 1 0.000002313 0.000004220 0.000005203 16 8 0.000002568 -0.000012695 -0.000004444 17 1 0.000002721 -0.000014528 0.000000041 18 6 -0.000008850 -0.000023025 -0.000007336 19 6 0.000003711 0.000002160 0.000041390 20 6 0.000002163 -0.000007888 -0.000015971 21 6 0.000009332 0.000028128 0.000011133 22 6 -0.000011215 0.000007577 -0.000011808 23 6 0.000003229 -0.000003414 -0.000000185 24 1 -0.000001513 0.000000003 0.000005529 25 1 0.000006602 0.000000370 0.000002449 26 8 -0.000012290 -0.000018395 -0.000012231 27 6 -0.000002622 0.000005373 0.000001110 28 1 0.000001064 0.000004293 0.000002556 29 1 -0.000000319 -0.000004634 -0.000000087 30 1 0.000001025 -0.000007315 -0.000002722 31 1 -0.000001159 -0.000003255 -0.000000241 32 1 0.000000952 -0.000003602 -0.000007534 33 1 -0.000001441 0.000008460 0.000014954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058109 RMS 0.000012078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037543 RMS 0.000007864 Search for a local minimum. Step number 29 out of a maximum of 174 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -6.85D-08 DEPred=-6.87D-08 R= 9.97D-01 Trust test= 9.97D-01 RLast= 3.75D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00263 0.00340 0.01050 0.01114 0.01366 Eigenvalues --- 0.01871 0.02089 0.02286 0.02684 0.02754 Eigenvalues --- 0.02774 0.02783 0.02790 0.02826 0.02834 Eigenvalues --- 0.02839 0.02847 0.02851 0.02852 0.02855 Eigenvalues --- 0.02860 0.02866 0.02887 0.02901 0.03079 Eigenvalues --- 0.03548 0.04484 0.07173 0.08588 0.10317 Eigenvalues --- 0.10905 0.11576 0.14179 0.15660 0.15718 Eigenvalues --- 0.15938 0.15998 0.16000 0.16007 0.16053 Eigenvalues --- 0.16072 0.16079 0.16175 0.16259 0.16454 Eigenvalues --- 0.16949 0.18351 0.20212 0.21575 0.22020 Eigenvalues --- 0.22063 0.22643 0.23452 0.24038 0.24073 Eigenvalues --- 0.24926 0.25089 0.27263 0.28874 0.29750 Eigenvalues --- 0.31964 0.32001 0.32094 0.32276 0.32545 Eigenvalues --- 0.33070 0.33238 0.33245 0.33274 0.33294 Eigenvalues --- 0.33322 0.33371 0.33610 0.33955 0.35390 Eigenvalues --- 0.43243 0.45341 0.45644 0.50262 0.50429 Eigenvalues --- 0.50624 0.51363 0.52911 0.53798 0.54723 Eigenvalues --- 0.56384 0.56516 0.56636 0.56718 0.57025 Eigenvalues --- 0.58406 0.63050 0.98566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.34666217D-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: 1.40829 -0.40829 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054309 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78990 -0.00001 -0.00000 0.00002 0.00002 2.78991 R2 5.10007 0.00004 0.00015 0.00036 0.00050 5.10057 R3 2.60987 0.00002 0.00001 0.00003 0.00004 2.60991 R4 2.05606 -0.00001 0.00001 -0.00001 0.00000 2.05606 R5 3.78780 0.00003 0.00006 0.00011 0.00017 3.78797 R6 2.93636 -0.00001 0.00007 0.00001 0.00008 2.93644 R7 2.05500 0.00001 0.00000 0.00000 0.00001 2.05501 R8 2.78781 -0.00000 0.00005 0.00000 0.00006 2.78787 R9 2.30586 -0.00000 -0.00003 -0.00001 -0.00003 2.30583 R10 2.66018 -0.00000 0.00000 -0.00000 -0.00000 2.66018 R11 2.65886 -0.00001 -0.00002 -0.00001 -0.00004 2.65883 R12 2.62623 -0.00000 -0.00000 -0.00000 -0.00001 2.62622 R13 2.04986 -0.00000 -0.00000 -0.00000 -0.00000 2.04986 R14 2.64297 0.00000 -0.00000 0.00001 0.00000 2.64297 R15 2.05154 0.00000 0.00000 0.00000 0.00000 2.05154 R16 2.64126 -0.00001 -0.00001 -0.00001 -0.00002 2.64124 R17 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 R18 2.62988 0.00001 0.00001 0.00001 0.00002 2.62990 R19 2.05153 0.00000 0.00000 0.00000 0.00000 2.05153 R20 2.05122 0.00001 0.00000 0.00001 0.00001 2.05123 R21 2.72486 -0.00001 -0.00004 -0.00002 -0.00007 2.72479 R22 2.71751 -0.00000 0.00000 0.00001 0.00001 2.71751 R23 2.57903 0.00001 0.00000 0.00001 0.00002 2.57905 R24 2.05226 0.00000 -0.00000 0.00000 0.00000 2.05226 R25 2.69235 -0.00001 -0.00001 -0.00000 -0.00001 2.69234 R26 2.04923 0.00000 0.00000 -0.00000 0.00000 2.04923 R27 2.69717 -0.00000 -0.00000 0.00000 -0.00000 2.69717 R28 2.48427 0.00003 -0.00000 0.00004 0.00004 2.48431 R29 2.58629 -0.00000 -0.00000 -0.00000 -0.00000 2.58628 R30 2.04662 0.00000 0.00000 -0.00001 -0.00000 2.04662 R31 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R32 2.73392 0.00000 0.00001 0.00002 0.00002 2.73394 R33 2.06589 0.00000 0.00000 -0.00000 0.00000 2.06589 R34 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 R35 2.06589 0.00000 -0.00000 0.00000 0.00000 2.06589 A1 2.23823 -0.00001 -0.00005 -0.00003 -0.00008 2.23816 A2 1.97563 -0.00001 -0.00005 -0.00005 -0.00010 1.97553 A3 2.09364 -0.00001 -0.00042 0.00004 -0.00037 2.09327 A4 1.76413 0.00000 0.00034 -0.00004 0.00030 1.76443 A5 2.06918 0.00002 0.00010 0.00009 0.00018 2.06936 A6 1.95126 -0.00001 0.00000 -0.00004 -0.00003 1.95123 A7 2.01731 -0.00001 0.00000 -0.00003 -0.00003 2.01728 A8 1.89287 0.00001 -0.00005 0.00005 -0.00001 1.89286 A9 1.85345 -0.00001 0.00000 -0.00010 -0.00010 1.85335 A10 1.97334 0.00001 -0.00000 0.00002 0.00001 1.97335 A11 2.07520 -0.00002 -0.00002 -0.00003 -0.00005 2.07515 A12 2.04459 -0.00000 0.00001 -0.00001 -0.00000 2.04459 A13 2.16264 0.00003 0.00002 0.00004 0.00005 2.16269 A14 2.04865 0.00002 -0.00001 0.00003 0.00002 2.04866 A15 2.14888 -0.00002 0.00001 -0.00004 -0.00003 2.14885 A16 2.08565 0.00000 0.00001 0.00001 0.00002 2.08567 A17 2.09737 -0.00000 -0.00000 -0.00001 -0.00001 2.09736 A18 2.07278 0.00001 0.00000 0.00003 0.00003 2.07281 A19 2.11302 -0.00001 -0.00000 -0.00002 -0.00002 2.11300 A20 2.09370 0.00000 -0.00000 0.00001 0.00000 2.09370 A21 2.09284 -0.00000 0.00000 -0.00001 -0.00000 2.09284 A22 2.09665 -0.00000 -0.00000 -0.00000 -0.00000 2.09665 A23 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A24 2.09282 -0.00000 0.00000 -0.00000 0.00000 2.09282 A25 2.09090 0.00000 -0.00001 0.00001 0.00000 2.09090 A26 2.09451 -0.00000 -0.00000 -0.00000 -0.00000 2.09451 A27 2.09669 0.00000 -0.00001 0.00001 0.00000 2.09670 A28 2.09196 -0.00000 0.00001 -0.00001 -0.00000 2.09196 A29 2.09564 0.00000 -0.00000 -0.00000 -0.00000 2.09563 A30 2.11107 -0.00000 0.00002 -0.00001 0.00001 2.11108 A31 2.07581 0.00000 -0.00001 0.00001 -0.00000 2.07581 A32 2.06768 0.00001 0.00002 0.00000 0.00002 2.06770 A33 2.15871 -0.00000 -0.00005 0.00002 -0.00003 2.15868 A34 2.05678 -0.00000 0.00003 -0.00002 0.00001 2.05679 A35 2.11633 0.00001 -0.00002 0.00003 0.00002 2.11635 A36 2.07088 0.00000 0.00001 0.00001 0.00002 2.07090 A37 2.09595 -0.00001 0.00001 -0.00005 -0.00004 2.09591 A38 2.08797 -0.00001 0.00000 -0.00002 -0.00002 2.08795 A39 2.13310 0.00001 0.00001 0.00003 0.00003 2.13313 A40 2.06211 0.00000 -0.00001 -0.00000 -0.00001 2.06210 A41 2.10340 -0.00000 0.00001 -0.00001 -0.00000 2.10340 A42 2.01218 0.00000 0.00000 -0.00001 -0.00001 2.01217 A43 2.16761 -0.00000 -0.00001 0.00002 0.00001 2.16761 A44 2.08470 0.00001 -0.00001 0.00002 0.00001 2.08471 A45 2.10089 0.00000 -0.00000 0.00002 0.00001 2.10090 A46 2.09759 -0.00001 0.00001 -0.00004 -0.00002 2.09757 A47 2.11712 -0.00000 -0.00001 -0.00001 -0.00002 2.11710 A48 2.08886 0.00000 -0.00002 0.00002 0.00000 2.08886 A49 2.07711 -0.00000 0.00003 -0.00001 0.00002 2.07713 A50 2.12302 -0.00001 -0.00003 0.00003 -0.00001 2.12302 A51 1.92336 -0.00000 0.00001 -0.00000 0.00000 1.92336 A52 1.83003 0.00000 -0.00001 0.00002 0.00001 1.83005 A53 1.92341 0.00000 -0.00002 0.00001 -0.00000 1.92341 A54 1.92272 0.00000 -0.00001 0.00000 -0.00000 1.92271 A55 1.93881 0.00000 0.00000 0.00000 0.00001 1.93882 A56 1.92268 -0.00001 0.00002 -0.00004 -0.00002 1.92266 D1 -2.57295 0.00000 -0.00064 0.00015 -0.00049 -2.57344 D2 -0.28230 0.00000 -0.00064 0.00011 -0.00053 -0.28283 D3 0.55012 0.00000 -0.00057 0.00014 -0.00042 0.54969 D4 2.84077 0.00000 -0.00057 0.00010 -0.00046 2.84031 D5 3.12930 0.00000 -0.00005 -0.00002 -0.00008 3.12923 D6 -0.00707 0.00000 -0.00003 0.00000 -0.00003 -0.00710 D7 -2.16549 -0.00001 -0.00032 -0.00009 -0.00042 -2.16590 D8 0.98133 -0.00001 -0.00030 -0.00007 -0.00037 0.98096 D9 0.00709 0.00001 -0.00013 -0.00001 -0.00014 0.00695 D10 -3.12928 0.00001 -0.00011 0.00001 -0.00010 -3.12937 D11 2.95243 -0.00001 0.00003 -0.00007 -0.00004 2.95239 D12 -0.14893 -0.00001 -0.00004 -0.00008 -0.00012 -0.14905 D13 -1.41104 0.00001 0.00006 0.00008 0.00014 -1.41090 D14 1.77079 0.00001 -0.00001 0.00007 0.00007 1.77085 D15 0.63961 0.00000 0.00003 -0.00001 0.00002 0.63963 D16 -2.46175 0.00000 -0.00004 -0.00002 -0.00006 -2.46181 D17 -2.98267 -0.00000 -0.00024 -0.00002 -0.00025 -2.98293 D18 0.15416 -0.00000 -0.00027 -0.00005 -0.00032 0.15384 D19 0.11578 0.00000 -0.00016 -0.00001 -0.00017 0.11561 D20 -3.03058 0.00000 -0.00020 -0.00004 -0.00023 -3.03081 D21 3.12703 -0.00000 -0.00002 -0.00004 -0.00006 3.12697 D22 -0.00984 -0.00000 -0.00003 -0.00004 -0.00007 -0.00991 D23 -0.00998 -0.00000 0.00001 -0.00001 -0.00000 -0.00998 D24 3.13634 -0.00000 0.00000 -0.00002 -0.00001 3.13633 D25 -3.13019 0.00000 0.00004 0.00005 0.00009 -3.13011 D26 0.05100 0.00000 0.00002 0.00007 0.00009 0.05109 D27 0.00654 0.00000 0.00000 0.00002 0.00002 0.00656 D28 -3.09546 0.00000 -0.00001 0.00004 0.00003 -3.09543 D29 0.00514 0.00000 -0.00001 -0.00000 -0.00001 0.00513 D30 -3.13686 0.00000 -0.00001 0.00000 -0.00001 -3.13687 D31 -3.14129 0.00000 -0.00001 0.00000 -0.00001 -3.14130 D32 -0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00010 D33 0.00319 0.00000 0.00000 0.00001 0.00001 0.00321 D34 3.13998 -0.00000 0.00000 -0.00000 0.00000 3.13998 D35 -3.13799 0.00000 0.00000 0.00000 0.00001 -3.13799 D36 -0.00120 -0.00000 0.00000 -0.00001 -0.00001 -0.00121 D37 -0.00663 -0.00000 0.00001 -0.00000 0.00001 -0.00662 D38 3.12784 -0.00000 0.00001 -0.00001 -0.00001 3.12783 D39 3.13976 0.00000 0.00001 0.00001 0.00002 3.13978 D40 -0.00896 0.00000 0.00001 0.00000 0.00001 -0.00895 D41 0.00171 -0.00000 -0.00001 -0.00001 -0.00002 0.00168 D42 3.10450 -0.00000 0.00001 -0.00004 -0.00003 3.10447 D43 -3.13278 -0.00000 -0.00001 -0.00000 -0.00001 -3.13279 D44 -0.02999 -0.00000 0.00001 -0.00002 -0.00002 -0.03000 D45 -3.12448 0.00000 0.00006 0.00005 0.00011 -3.12437 D46 0.00970 0.00000 0.00011 0.00010 0.00020 0.00990 D47 0.01219 0.00000 0.00004 0.00003 0.00007 0.01226 D48 -3.13681 0.00000 0.00008 0.00007 0.00016 -3.13665 D49 3.13010 -0.00000 -0.00003 -0.00007 -0.00010 3.13000 D50 -0.02723 -0.00000 -0.00003 -0.00002 -0.00005 -0.02728 D51 -0.00630 -0.00000 -0.00000 -0.00005 -0.00005 -0.00635 D52 3.11956 0.00000 -0.00001 0.00000 -0.00000 3.11955 D53 -0.00898 0.00000 -0.00002 0.00004 0.00002 -0.00896 D54 3.13516 -0.00000 0.00000 0.00000 0.00000 3.13516 D55 3.14012 0.00000 -0.00007 -0.00000 -0.00007 3.14005 D56 0.00109 -0.00000 -0.00005 -0.00004 -0.00009 0.00099 D57 -0.00017 -0.00000 -0.00003 -0.00010 -0.00013 -0.00031 D58 -3.13959 -0.00000 -0.00004 -0.00007 -0.00011 -3.13970 D59 3.13897 -0.00000 -0.00005 -0.00006 -0.00011 3.13886 D60 -0.00045 -0.00000 -0.00006 -0.00003 -0.00009 -0.00053 D61 0.00594 0.00000 0.00006 0.00008 0.00014 0.00608 D62 -3.13378 0.00000 0.00005 0.00013 0.00018 -3.13360 D63 -3.13803 0.00000 0.00008 0.00004 0.00012 -3.13791 D64 0.00543 0.00000 0.00006 0.00009 0.00016 0.00559 D65 3.14018 -0.00000 -0.00002 -0.00011 -0.00012 3.14006 D66 0.00086 -0.00000 -0.00003 -0.00008 -0.00010 0.00075 D67 -0.00247 0.00000 -0.00005 -0.00000 -0.00005 -0.00252 D68 -3.12843 -0.00000 -0.00004 -0.00006 -0.00010 -3.12853 D69 3.13725 -0.00000 -0.00003 -0.00005 -0.00008 3.13717 D70 0.01130 -0.00000 -0.00003 -0.00011 -0.00013 0.01116 D71 1.07208 -0.00001 -0.00010 -0.00039 -0.00049 1.07159 D72 3.14076 -0.00000 -0.00011 -0.00038 -0.00049 3.14027 D73 -1.07377 -0.00001 -0.00010 -0.00040 -0.00050 -1.07427 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002136 0.001800 NO RMS Displacement 0.000543 0.001200 YES Predicted change in Energy=-3.173325D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420566 -0.218961 -0.296974 2 6 0 0.870145 0.239298 1.032503 3 35 0 2.827345 -0.179824 0.924109 4 6 0 0.704593 1.775270 1.199793 5 6 0 0.874596 2.368904 2.539619 6 6 0 0.527740 3.724222 2.695960 7 6 0 0.648435 4.337351 3.937280 8 6 0 1.121431 3.608518 5.033256 9 6 0 1.477756 2.265095 4.885699 10 6 0 1.355178 1.644654 3.646020 11 1 0 1.669628 0.610879 3.542756 12 1 0 1.856684 1.705310 5.735186 13 1 0 1.216849 4.088927 6.002676 14 1 0 0.375576 5.381619 4.054085 15 1 0 0.163200 4.272516 1.833905 16 8 0 0.396143 2.413426 0.206576 17 1 0 0.485577 -0.325315 1.878611 18 6 0 -0.162028 -1.425125 -0.633431 19 6 0 -0.536261 -1.647996 -2.007965 20 6 0 -1.133805 -2.810824 -2.399605 21 6 0 -1.385375 -3.831991 -1.438471 22 6 0 -1.017155 -3.647616 -0.071890 23 6 0 -0.424592 -2.475520 0.312987 24 1 0 -0.136496 -2.347734 1.350926 25 1 0 -1.202765 -4.428362 0.655385 26 8 0 -1.961862 -4.915948 -1.908553 27 6 0 -2.278317 -6.039029 -1.053215 28 1 0 -2.983556 -5.734266 -0.275466 29 1 0 -2.740648 -6.770685 -1.713047 30 1 0 -1.364410 -6.450118 -0.616272 31 1 0 -1.426966 -2.992486 -3.427706 32 1 0 -0.339722 -0.865255 -2.734674 33 1 0 0.570479 0.522483 -1.079008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476358 0.000000 3 Br 2.699104 2.004507 0.000000 4 C 2.509570 1.553899 2.899046 0.000000 5 C 3.866452 2.608954 3.594317 1.475275 0.000000 6 C 4.951549 3.876729 4.865101 2.463373 1.407706 7 C 6.224212 5.028014 5.850787 3.749833 2.424744 8 C 6.599406 5.236489 5.843523 4.269659 2.795674 9 C 5.843653 4.395471 4.846979 3.797843 2.424596 10 C 4.460243 3.006785 3.592324 2.534630 1.406990 11 H 4.122175 2.660568 2.970325 2.788651 2.174629 12 H 6.492474 5.023712 5.257602 4.679957 3.408299 13 H 7.673171 6.296226 6.826988 5.355660 3.881801 14 H 7.092266 5.984816 6.836487 4.610963 3.408676 15 H 4.977977 4.172393 5.267706 2.632763 2.151245 16 O 2.680228 2.373535 3.626368 1.220191 2.382014 17 H 2.179154 1.087465 2.533007 2.218382 2.801265 18 C 1.381104 2.571190 3.593475 3.788703 5.053464 19 C 2.425933 3.845036 4.697493 4.852647 6.229489 20 C 3.681695 5.009832 5.801720 6.112907 7.433653 21 C 4.197430 5.269580 6.055339 6.539861 7.706087 22 C 3.724698 4.459785 5.272360 5.830033 6.826215 23 C 2.485639 3.092617 4.027255 4.486724 5.487643 24 H 2.749103 2.794182 3.696805 4.210633 4.968096 25 H 4.610992 5.121154 5.862088 6.513021 7.353135 26 O 5.507707 6.576217 7.306939 7.845011 8.994488 27 C 6.459803 7.326692 8.019220 8.662394 9.671745 28 H 6.481288 7.228088 8.127569 8.495408 9.405924 29 H 7.411047 8.349595 9.022006 9.663729 10.709213 30 H 6.489638 7.242926 7.698063 8.673861 9.630573 31 H 4.572450 5.967798 6.704367 6.977735 8.345698 32 H 2.634030 4.107972 4.887415 4.852113 6.304960 33 H 1.088022 2.151388 3.098251 2.603919 4.073846 6 7 8 9 10 6 C 0.000000 7 C 1.389737 0.000000 8 C 2.414293 1.398602 0.000000 9 C 2.797594 2.425184 1.397686 0.000000 10 C 2.431433 2.799095 2.415745 1.391681 0.000000 11 H 3.422554 3.883951 3.392337 2.139331 1.085464 12 H 3.883168 3.408808 2.157662 1.085622 2.149373 13 H 3.397388 2.156541 1.086127 2.154547 3.398151 14 H 2.148167 1.085629 2.158463 3.408681 3.884719 15 H 1.084737 2.159593 3.405135 3.882169 3.407379 16 O 2.816476 4.205150 5.025050 4.804797 3.652470 17 H 4.131414 5.099519 5.082434 4.091115 2.785807 18 C 6.170607 7.399620 7.687403 6.838670 5.480799 19 C 7.219400 8.519027 8.941906 8.178701 6.810773 20 C 8.451766 9.717453 10.076778 9.255315 7.911757 21 C 8.823258 9.988655 10.174895 9.239432 7.959668 22 C 8.024443 9.088857 9.126201 8.109403 6.889045 23 C 6.709865 7.791154 7.854084 6.855804 5.590396 24 H 6.254516 7.210805 7.114694 6.031469 4.840631 25 H 8.580397 9.541252 9.442409 8.359612 7.236608 26 O 10.102089 11.252153 11.417615 10.467102 9.213986 27 C 10.828265 11.880243 11.902881 10.878293 9.712059 28 H 10.517678 11.505479 11.503089 10.513358 9.415473 29 H 11.843343 12.915128 12.967502 11.957579 10.784866 30 H 10.865923 11.880903 11.801386 10.691329 9.544036 31 H 9.297007 10.596076 11.029754 10.256329 8.903988 32 H 7.162931 8.518129 9.082420 8.436374 7.062973 33 H 4.950085 6.302573 6.869274 6.279934 4.919442 11 12 13 14 15 11 H 0.000000 12 H 2.457543 0.000000 13 H 4.284043 2.482452 0.000000 14 H 4.969505 4.305233 2.485116 0.000000 15 H 4.312433 4.967739 4.303781 2.490865 0.000000 16 O 4.000130 5.761956 6.088976 4.859415 2.481668 17 H 2.246735 4.569086 6.085080 6.108509 4.609336 18 C 4.994078 7.377948 8.737504 8.282124 6.217446 19 C 6.385842 8.770818 10.007799 9.327131 7.092367 20 C 7.408033 9.773092 11.123419 10.537763 8.353355 21 C 7.340624 9.624656 11.175114 10.870130 8.876348 22 C 6.198326 8.404457 10.086883 10.024492 8.231268 23 C 4.933865 7.216911 8.840749 8.739033 6.942238 24 H 4.101170 6.294575 8.056111 8.204400 6.644606 25 H 6.479314 8.531503 10.343706 10.501335 8.885947 26 O 8.570316 10.809677 12.400787 12.126688 10.146416 27 C 8.996138 11.097541 12.828767 12.789013 10.982915 28 H 8.745960 10.719289 12.391674 12.393210 10.699869 29 H 10.077772 12.184176 13.896954 13.807576 11.956818 30 H 8.738454 10.827163 12.710028 12.838604 11.104586 31 H 8.435668 10.807879 12.085871 11.373301 9.110073 32 H 6.754450 9.119789 10.164060 9.253233 6.893586 33 H 4.751489 7.034675 7.955348 7.070914 4.765887 16 17 18 19 20 16 O 0.000000 17 H 3.210048 0.000000 18 C 3.968834 2.817682 0.000000 19 C 4.718975 4.230734 1.441896 0.000000 20 C 6.035372 5.206082 2.446198 1.364774 0.000000 21 C 6.699644 5.176898 2.817388 2.411462 1.424727 22 C 6.229862 4.135255 2.446638 2.824557 2.476305 23 C 4.958500 2.811221 1.438046 2.466593 2.823751 24 H 4.925636 2.180735 2.188500 3.454214 3.908396 25 H 7.040455 4.602366 3.429813 3.907441 3.457477 26 O 7.984591 6.434787 4.129308 3.566753 2.314812 27 C 8.954541 6.991512 5.093428 4.819489 3.680215 28 H 8.834003 6.777291 5.163124 5.068372 4.059563 29 H 9.893044 8.053032 6.032401 5.584643 4.328256 30 H 9.074086 6.867321 5.166872 5.067840 4.059299 31 H 6.764290 6.239281 3.444512 2.148645 1.084407 32 H 4.465669 4.717527 2.181800 1.086011 2.127929 33 H 2.293204 3.077902 2.127976 2.607455 3.969824 21 22 23 24 25 21 C 0.000000 22 C 1.427278 0.000000 23 C 2.414689 1.368602 0.000000 24 H 3.397565 2.118881 1.084733 0.000000 25 H 2.184774 1.083026 2.129879 2.439205 0.000000 26 O 1.314640 2.423731 3.640623 4.533419 2.718041 27 C 2.411801 2.876176 4.242806 4.898260 2.582707 28 H 2.743248 2.874419 4.184973 4.713756 2.396473 29 H 3.247781 3.926498 5.283690 5.977628 3.668928 30 H 2.744273 2.875927 4.188581 4.712451 2.393896 31 H 2.159527 3.443639 3.907019 4.991628 4.334010 32 H 3.402214 3.910354 3.447955 4.350997 4.993303 33 H 4.787069 4.574341 3.451933 3.826557 5.537453 26 27 28 29 30 26 O 0.000000 27 C 1.446741 0.000000 28 H 2.092959 1.093222 0.000000 29 H 2.021084 1.088324 1.788801 0.000000 30 H 2.092992 1.093224 1.802838 1.788773 0.000000 31 H 2.508714 3.955304 4.458357 4.352081 4.456825 32 H 4.440938 5.775240 6.061751 6.456181 6.060388 33 H 6.056190 7.153304 7.240425 8.034667 7.250868 31 32 33 31 H 0.000000 32 H 2.487470 0.000000 33 H 4.675595 2.344251 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.573714 -0.308385 -0.969420 2 6 0 0.635772 -0.167796 -0.134549 3 35 0 0.852967 -2.050251 0.519085 4 6 0 1.882733 0.205045 -0.983477 5 6 0 3.117875 0.620291 -0.291790 6 6 0 4.160780 1.137082 -1.083568 7 6 0 5.343426 1.562071 -0.490187 8 6 0 5.501233 1.470823 0.896485 9 6 0 4.475307 0.949895 1.689980 10 6 0 3.287200 0.526515 1.101823 11 1 0 2.515674 0.092590 1.730066 12 1 0 4.605466 0.868382 2.764684 13 1 0 6.426433 1.801817 1.359215 14 1 0 6.143295 1.964016 -1.104385 15 1 0 4.019314 1.199410 -2.157234 16 8 0 1.759290 0.175015 -2.197036 17 1 0 0.524350 0.450421 0.753130 18 6 0 -1.882678 -0.024610 -0.632472 19 6 0 -2.907686 -0.227551 -1.626071 20 6 0 -4.216631 0.053351 -1.360805 21 6 0 -4.584833 0.546566 -0.075887 22 6 0 -3.596227 0.748067 0.933656 23 6 0 -2.285138 0.470110 0.656425 24 1 0 -1.541313 0.614158 1.432710 25 1 0 -3.879704 1.116089 1.911994 26 8 0 -5.867085 0.786275 0.087360 27 6 0 -6.392038 1.288360 1.338516 28 1 0 -5.954876 2.263990 1.566930 29 1 0 -7.463065 1.386842 1.172231 30 1 0 -6.199789 0.573220 2.142726 31 1 0 -4.999169 -0.087798 -2.098130 32 1 0 -2.618958 -0.605196 -2.602513 33 1 0 -0.361439 -0.668500 -1.973934 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6115292 0.1241848 0.1198197 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1662.8078396552 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.54D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000129 0.000010 0.000009 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3340.02035647 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0070 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 -0.000009354 0.000007240 -0.000010396 2 6 -0.000008686 0.000029022 -0.000003347 3 35 0.000029779 -0.000005201 0.000018335 4 6 0.000006617 -0.000015202 0.000025920 5 6 -0.000007360 -0.000002094 -0.000020764 6 6 0.000002566 -0.000002902 0.000001884 7 6 0.000000200 -0.000002000 -0.000004423 8 6 0.000001960 -0.000005615 0.000003338 9 6 -0.000002533 0.000006889 0.000000312 10 6 -0.000000560 -0.000000374 0.000001584 11 1 0.000003188 -0.000004039 -0.000003832 12 1 0.000000256 -0.000002345 0.000000905 13 1 0.000000033 0.000001553 0.000000472 14 1 -0.000000190 0.000001760 0.000000438 15 1 0.000001436 0.000001638 0.000002767 16 8 -0.000003327 0.000002603 -0.000013799 17 1 0.000001883 -0.000010266 -0.000003048 18 6 -0.000002661 0.000004833 0.000010836 19 6 0.000003281 -0.000005482 0.000009436 20 6 0.000000015 -0.000004653 -0.000009624 21 6 0.000003550 0.000009511 0.000002011 22 6 -0.000007781 0.000004338 -0.000006780 23 6 -0.000002469 0.000000229 -0.000002911 24 1 0.000001933 -0.000002628 0.000003567 25 1 0.000002714 -0.000001171 0.000002388 26 8 -0.000001078 -0.000009719 -0.000001541 27 6 -0.000006282 0.000010342 0.000000396 28 1 0.000000960 0.000001610 0.000001783 29 1 0.000000493 -0.000002130 -0.000001484 30 1 0.000002320 -0.000003115 -0.000001572 31 1 -0.000000289 -0.000000285 -0.000000240 32 1 -0.000001994 -0.000000489 -0.000004469 33 1 -0.000008617 -0.000001858 0.000001859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029779 RMS 0.000007426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024160 RMS 0.000004673 Search for a local minimum. Step number 30 out of a maximum of 174 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -3.33D-08 DEPred=-3.17D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.80D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00262 0.00333 0.01010 0.01089 0.01254 Eigenvalues --- 0.01914 0.02085 0.02327 0.02626 0.02762 Eigenvalues --- 0.02776 0.02787 0.02803 0.02824 0.02826 Eigenvalues --- 0.02839 0.02842 0.02851 0.02852 0.02855 Eigenvalues --- 0.02860 0.02866 0.02896 0.02914 0.03073 Eigenvalues --- 0.03582 0.04433 0.06423 0.08534 0.10317 Eigenvalues --- 0.10899 0.11283 0.13468 0.15524 0.15726 Eigenvalues --- 0.15942 0.15968 0.16000 0.16007 0.16017 Eigenvalues --- 0.16057 0.16078 0.16108 0.16268 0.16296 Eigenvalues --- 0.17370 0.18236 0.20297 0.21694 0.22022 Eigenvalues --- 0.22065 0.22753 0.23462 0.23860 0.24111 Eigenvalues --- 0.24726 0.25140 0.26747 0.29869 0.30351 Eigenvalues --- 0.31973 0.32005 0.32093 0.32295 0.32555 Eigenvalues --- 0.33054 0.33238 0.33244 0.33270 0.33292 Eigenvalues --- 0.33310 0.33375 0.33636 0.34045 0.35545 Eigenvalues --- 0.43283 0.43905 0.45747 0.50214 0.50498 Eigenvalues --- 0.50669 0.50805 0.52948 0.54656 0.54790 Eigenvalues --- 0.56276 0.56409 0.56571 0.56727 0.56816 Eigenvalues --- 0.57912 0.62884 0.99646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.63067907D-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: 1.44157 -0.44157 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025690 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78991 -0.00001 0.00001 0.00000 0.00001 2.78992 R2 5.10057 0.00002 0.00022 0.00021 0.00043 5.10100 R3 2.60991 0.00000 0.00002 -0.00001 0.00000 2.60991 R4 2.05606 -0.00000 0.00000 -0.00001 -0.00000 2.05606 R5 3.78797 0.00001 0.00008 0.00003 0.00011 3.78807 R6 2.93644 -0.00002 0.00004 -0.00005 -0.00001 2.93644 R7 2.05501 0.00000 0.00000 0.00000 0.00001 2.05502 R8 2.78787 -0.00002 0.00003 -0.00003 -0.00000 2.78786 R9 2.30583 0.00001 -0.00001 0.00001 -0.00000 2.30582 R10 2.66018 -0.00000 -0.00000 -0.00000 -0.00000 2.66018 R11 2.65883 0.00000 -0.00002 0.00001 -0.00001 2.65882 R12 2.62622 -0.00000 -0.00000 -0.00000 -0.00000 2.62622 R13 2.04986 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R14 2.64297 0.00000 0.00000 0.00001 0.00001 2.64298 R15 2.05154 0.00000 0.00000 0.00000 0.00000 2.05155 R16 2.64124 -0.00000 -0.00001 -0.00000 -0.00001 2.64123 R17 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 R18 2.62990 0.00000 0.00001 0.00000 0.00001 2.62991 R19 2.05153 0.00000 0.00000 0.00000 0.00000 2.05153 R20 2.05123 0.00000 0.00000 0.00000 0.00001 2.05124 R21 2.72479 0.00001 -0.00003 0.00002 -0.00001 2.72478 R22 2.71751 -0.00000 0.00000 0.00000 0.00001 2.71752 R23 2.57905 0.00000 0.00001 0.00000 0.00001 2.57906 R24 2.05226 0.00000 0.00000 0.00000 0.00000 2.05227 R25 2.69234 -0.00000 -0.00000 -0.00000 -0.00000 2.69234 R26 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R27 2.69717 -0.00000 -0.00000 -0.00000 -0.00000 2.69716 R28 2.48431 0.00000 0.00002 -0.00001 0.00001 2.48432 R29 2.58628 -0.00000 -0.00000 -0.00000 -0.00000 2.58628 R30 2.04662 0.00000 -0.00000 0.00001 0.00000 2.04663 R31 2.04985 0.00000 0.00000 0.00001 0.00001 2.04986 R32 2.73394 -0.00000 0.00001 -0.00001 -0.00000 2.73394 R33 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R34 2.05663 0.00000 0.00000 0.00000 0.00000 2.05664 R35 2.06589 0.00000 0.00000 0.00001 0.00001 2.06590 A1 2.23816 -0.00000 -0.00003 -0.00003 -0.00006 2.23810 A2 1.97553 0.00000 -0.00005 0.00003 -0.00001 1.97552 A3 2.09327 -0.00000 -0.00016 0.00010 -0.00006 2.09321 A4 1.76443 0.00001 0.00013 -0.00000 0.00013 1.76456 A5 2.06936 0.00000 0.00008 -0.00001 0.00007 2.06943 A6 1.95123 -0.00000 -0.00001 -0.00002 -0.00003 1.95120 A7 2.01728 -0.00001 -0.00001 -0.00005 -0.00006 2.01722 A8 1.89286 0.00000 -0.00000 0.00003 0.00002 1.89288 A9 1.85335 -0.00001 -0.00005 -0.00006 -0.00011 1.85324 A10 1.97335 0.00001 0.00001 0.00003 0.00003 1.97338 A11 2.07515 -0.00001 -0.00002 0.00000 -0.00002 2.07514 A12 2.04459 -0.00000 -0.00000 -0.00002 -0.00002 2.04457 A13 2.16269 0.00001 0.00002 0.00001 0.00004 2.16272 A14 2.04866 0.00001 0.00001 0.00002 0.00003 2.04869 A15 2.14885 -0.00001 -0.00001 -0.00002 -0.00003 2.14882 A16 2.08567 -0.00000 0.00001 -0.00001 -0.00000 2.08567 A17 2.09736 -0.00000 -0.00001 0.00000 -0.00000 2.09736 A18 2.07281 0.00000 0.00001 0.00001 0.00002 2.07284 A19 2.11300 -0.00000 -0.00001 -0.00001 -0.00002 2.11298 A20 2.09370 0.00000 0.00000 0.00001 0.00001 2.09371 A21 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09283 A22 2.09665 -0.00000 -0.00000 -0.00000 -0.00000 2.09665 A23 2.09945 -0.00000 -0.00000 -0.00001 -0.00001 2.09944 A24 2.09282 -0.00000 0.00000 -0.00000 -0.00000 2.09282 A25 2.09090 0.00000 0.00000 0.00001 0.00001 2.09092 A26 2.09451 -0.00000 -0.00000 0.00000 -0.00000 2.09451 A27 2.09670 0.00000 0.00000 0.00001 0.00001 2.09671 A28 2.09196 -0.00000 -0.00000 -0.00001 -0.00001 2.09195 A29 2.09563 0.00000 -0.00000 0.00001 0.00000 2.09563 A30 2.11108 -0.00000 0.00000 -0.00001 -0.00001 2.11107 A31 2.07581 0.00000 -0.00000 0.00001 0.00000 2.07581 A32 2.06770 0.00000 0.00001 0.00000 0.00001 2.06771 A33 2.15868 0.00000 -0.00001 0.00001 -0.00000 2.15868 A34 2.05679 -0.00001 0.00000 -0.00001 -0.00001 2.05678 A35 2.11635 0.00001 0.00001 0.00002 0.00003 2.11638 A36 2.07090 0.00000 0.00001 0.00001 0.00002 2.07092 A37 2.09591 -0.00001 -0.00002 -0.00003 -0.00005 2.09586 A38 2.08795 -0.00001 -0.00001 -0.00002 -0.00003 2.08792 A39 2.13313 0.00000 0.00001 0.00001 0.00003 2.13316 A40 2.06210 0.00000 -0.00000 0.00001 0.00001 2.06211 A41 2.10340 0.00000 -0.00000 0.00001 0.00001 2.10341 A42 2.01217 0.00000 -0.00000 0.00002 0.00001 2.01218 A43 2.16761 -0.00001 0.00000 -0.00002 -0.00002 2.16759 A44 2.08471 0.00000 0.00000 0.00001 0.00002 2.08473 A45 2.10090 -0.00000 0.00001 0.00000 0.00001 2.10091 A46 2.09757 -0.00000 -0.00001 -0.00002 -0.00003 2.09754 A47 2.11710 -0.00000 -0.00001 -0.00000 -0.00001 2.11708 A48 2.08886 0.00000 0.00000 0.00002 0.00002 2.08887 A49 2.07713 -0.00000 0.00001 -0.00001 -0.00000 2.07712 A50 2.12302 -0.00001 -0.00000 -0.00004 -0.00004 2.12298 A51 1.92336 0.00000 0.00000 0.00001 0.00001 1.92337 A52 1.83005 0.00000 0.00001 -0.00000 0.00000 1.83005 A53 1.92341 -0.00000 -0.00000 -0.00002 -0.00002 1.92339 A54 1.92271 0.00000 -0.00000 0.00002 0.00002 1.92273 A55 1.93882 0.00000 0.00000 0.00000 0.00001 1.93883 A56 1.92266 -0.00000 -0.00001 -0.00002 -0.00002 1.92264 D1 -2.57344 0.00000 -0.00022 0.00022 -0.00000 -2.57344 D2 -0.28283 0.00000 -0.00023 0.00019 -0.00005 -0.28288 D3 0.54969 0.00000 -0.00019 0.00014 -0.00005 0.54964 D4 2.84031 0.00000 -0.00021 0.00011 -0.00010 2.84021 D5 3.12923 0.00000 -0.00003 -0.00002 -0.00006 3.12917 D6 -0.00710 0.00000 -0.00001 -0.00004 -0.00005 -0.00715 D7 -2.16590 -0.00000 -0.00018 -0.00004 -0.00022 -2.16612 D8 0.98096 -0.00000 -0.00016 -0.00006 -0.00022 0.98074 D9 0.00695 0.00001 -0.00006 0.00006 -0.00001 0.00695 D10 -3.12937 0.00001 -0.00004 0.00004 -0.00000 -3.12937 D11 2.95239 -0.00000 -0.00002 -0.00009 -0.00011 2.95228 D12 -0.14905 -0.00001 -0.00005 -0.00008 -0.00013 -0.14918 D13 -1.41090 0.00001 0.00006 0.00002 0.00009 -1.41081 D14 1.77085 0.00001 0.00003 0.00004 0.00006 1.77092 D15 0.63963 0.00000 0.00001 -0.00002 -0.00001 0.63961 D16 -2.46181 0.00000 -0.00003 -0.00001 -0.00004 -2.46185 D17 -2.98293 0.00000 -0.00011 0.00007 -0.00004 -2.98297 D18 0.15384 0.00000 -0.00014 0.00008 -0.00006 0.15378 D19 0.11561 0.00000 -0.00008 0.00006 -0.00002 0.11558 D20 -3.03081 0.00000 -0.00010 0.00007 -0.00003 -3.03084 D21 3.12697 -0.00000 -0.00003 -0.00000 -0.00003 3.12694 D22 -0.00991 -0.00000 -0.00003 -0.00000 -0.00003 -0.00994 D23 -0.00998 -0.00000 -0.00000 -0.00002 -0.00002 -0.01000 D24 3.13633 -0.00000 -0.00001 -0.00002 -0.00002 3.13630 D25 -3.13011 0.00000 0.00004 0.00000 0.00004 -3.13007 D26 0.05109 0.00000 0.00004 0.00003 0.00007 0.05116 D27 0.00656 0.00000 0.00001 0.00002 0.00003 0.00659 D28 -3.09543 0.00000 0.00001 0.00004 0.00006 -3.09537 D29 0.00513 0.00000 -0.00001 0.00001 -0.00000 0.00512 D30 -3.13687 0.00000 -0.00000 0.00001 0.00000 -3.13686 D31 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14129 D32 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00010 D33 0.00321 0.00000 0.00001 0.00001 0.00001 0.00322 D34 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D35 -3.13799 0.00000 0.00000 0.00001 0.00001 -3.13798 D36 -0.00121 -0.00000 -0.00000 -0.00001 -0.00001 -0.00121 D37 -0.00662 -0.00000 0.00000 -0.00001 -0.00000 -0.00663 D38 3.12783 -0.00000 -0.00000 -0.00001 -0.00002 3.12781 D39 3.13978 0.00000 0.00001 0.00000 0.00001 3.13979 D40 -0.00895 -0.00000 0.00000 -0.00000 0.00000 -0.00895 D41 0.00168 -0.00000 -0.00001 -0.00000 -0.00002 0.00167 D42 3.10447 -0.00000 -0.00001 -0.00003 -0.00005 3.10442 D43 -3.13279 -0.00000 -0.00000 0.00000 -0.00000 -3.13280 D44 -0.03000 -0.00000 -0.00001 -0.00003 -0.00003 -0.03004 D45 -3.12437 -0.00000 0.00005 -0.00001 0.00004 -3.12433 D46 0.00990 -0.00000 0.00009 -0.00002 0.00007 0.00997 D47 0.01226 0.00000 0.00003 0.00001 0.00004 0.01230 D48 -3.13665 -0.00000 0.00007 -0.00001 0.00006 -3.13659 D49 3.13000 -0.00000 -0.00004 -0.00003 -0.00007 3.12993 D50 -0.02728 -0.00000 -0.00002 -0.00003 -0.00005 -0.02733 D51 -0.00635 -0.00000 -0.00002 -0.00004 -0.00007 -0.00642 D52 3.11955 -0.00000 -0.00000 -0.00005 -0.00005 3.11950 D53 -0.00896 0.00000 0.00001 0.00003 0.00004 -0.00892 D54 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D55 3.14005 0.00000 -0.00003 0.00004 0.00001 3.14007 D56 0.00099 0.00000 -0.00004 0.00001 -0.00004 0.00096 D57 -0.00031 -0.00000 -0.00006 -0.00003 -0.00009 -0.00039 D58 -3.13970 -0.00000 -0.00005 -0.00004 -0.00009 -3.13979 D59 3.13886 0.00000 -0.00005 0.00000 -0.00004 3.13881 D60 -0.00053 -0.00000 -0.00004 -0.00001 -0.00005 -0.00058 D61 0.00608 -0.00000 0.00006 -0.00000 0.00006 0.00615 D62 -3.13360 0.00000 0.00008 0.00006 0.00014 -3.13346 D63 -3.13791 0.00000 0.00005 0.00001 0.00006 -3.13785 D64 0.00559 0.00000 0.00007 0.00007 0.00014 0.00573 D65 3.14006 -0.00000 -0.00006 0.00010 0.00004 3.14010 D66 0.00075 -0.00000 -0.00005 0.00008 0.00004 0.00079 D67 -0.00252 0.00000 -0.00002 0.00004 0.00002 -0.00250 D68 -3.12853 0.00000 -0.00004 0.00005 0.00000 -3.12852 D69 3.13717 -0.00000 -0.00004 -0.00002 -0.00006 3.13711 D70 0.01116 -0.00000 -0.00006 -0.00001 -0.00007 0.01109 D71 1.07159 -0.00000 -0.00022 -0.00018 -0.00040 1.07119 D72 3.14027 -0.00000 -0.00021 -0.00015 -0.00037 3.13990 D73 -1.07427 -0.00000 -0.00022 -0.00018 -0.00040 -1.07467 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001118 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-1.315341D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4764 -DE/DX = 0.0 ! ! R2 R(1,3) 2.6991 -DE/DX = 0.0 ! ! R3 R(1,18) 1.3811 -DE/DX = 0.0 ! ! R4 R(1,33) 1.088 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0045 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5539 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0875 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4753 -DE/DX = 0.0 ! ! R9 R(4,16) 1.2202 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4077 -DE/DX = 0.0 ! ! R11 R(5,10) 1.407 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3897 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0847 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3986 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0856 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3977 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0861 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3917 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0856 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0855 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4419 -DE/DX = 0.0 ! ! R22 R(18,23) 1.438 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3648 -DE/DX = 0.0 ! ! R24 R(19,32) 1.086 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4247 -DE/DX = 0.0 ! ! R26 R(20,31) 1.0844 -DE/DX = 0.0 ! ! R27 R(21,22) 1.4273 -DE/DX = 0.0 ! ! R28 R(21,26) 1.3146 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3686 -DE/DX = 0.0 ! ! R30 R(22,25) 1.083 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0847 -DE/DX = 0.0 ! ! R32 R(26,27) 1.4467 -DE/DX = 0.0 ! ! R33 R(27,28) 1.0932 -DE/DX = 0.0 ! ! R34 R(27,29) 1.0883 -DE/DX = 0.0 ! ! R35 R(27,30) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,18) 128.2369 -DE/DX = 0.0 ! ! A2 A(2,1,33) 113.1896 -DE/DX = 0.0 ! ! A3 A(3,1,18) 119.9353 -DE/DX = 0.0 ! ! A4 A(3,1,33) 101.0945 -DE/DX = 0.0 ! ! A5 A(18,1,33) 118.5655 -DE/DX = 0.0 ! ! A6 A(1,2,4) 111.7972 -DE/DX = 0.0 ! ! A7 A(1,2,17) 115.5818 -DE/DX = 0.0 ! ! A8 A(3,2,4) 108.4529 -DE/DX = 0.0 ! ! A9 A(3,2,17) 106.1889 -DE/DX = 0.0 ! ! A10 A(4,2,17) 113.0647 -DE/DX = 0.0 ! ! A11 A(2,4,5) 118.8975 -DE/DX = 0.0 ! ! A12 A(2,4,16) 117.1462 -DE/DX = 0.0 ! ! A13 A(5,4,16) 123.9129 -DE/DX = 0.0 ! ! A14 A(4,5,6) 117.3796 -DE/DX = 0.0 ! ! A15 A(4,5,10) 123.1199 -DE/DX = 0.0 ! ! A16 A(6,5,10) 119.4999 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.1699 -DE/DX = 0.0 ! ! A18 A(5,6,15) 118.7635 -DE/DX = 0.0 ! ! A19 A(7,6,15) 121.066 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.9602 -DE/DX = 0.0 ! ! A21 A(6,7,14) 119.9106 -DE/DX = 0.0 ! ! A22 A(8,7,14) 120.1291 -DE/DX = 0.0 ! ! A23 A(7,8,9) 120.2897 -DE/DX = 0.0 ! ! A24 A(7,8,13) 119.9097 -DE/DX = 0.0 ! ! A25 A(9,8,13) 119.8 -DE/DX = 0.0 ! ! A26 A(8,9,10) 120.0066 -DE/DX = 0.0 ! ! A27 A(8,9,12) 120.1318 -DE/DX = 0.0 ! ! A28 A(10,9,12) 119.8603 -DE/DX = 0.0 ! ! A29 A(5,10,9) 120.0708 -DE/DX = 0.0 ! ! A30 A(5,10,11) 120.956 -DE/DX = 0.0 ! ! A31 A(9,10,11) 118.9351 -DE/DX = 0.0 ! ! A32 A(1,18,19) 118.4705 -DE/DX = 0.0 ! ! A33 A(1,18,23) 123.6832 -DE/DX = 0.0 ! ! A34 A(19,18,23) 117.8457 -DE/DX = 0.0 ! ! A35 A(18,19,20) 121.2578 -DE/DX = 0.0 ! ! A36 A(18,19,32) 118.6539 -DE/DX = 0.0 ! ! A37 A(20,19,32) 120.0869 -DE/DX = 0.0 ! ! A38 A(19,20,21) 119.6309 -DE/DX = 0.0 ! ! A39 A(19,20,31) 122.2193 -DE/DX = 0.0 ! ! A40 A(21,20,31) 118.1496 -DE/DX = 0.0 ! ! A41 A(20,21,22) 120.5159 -DE/DX = 0.0 ! ! A42 A(20,21,26) 115.2889 -DE/DX = 0.0 ! ! A43 A(22,21,26) 124.1951 -DE/DX = 0.0 ! ! A44 A(21,22,23) 119.4453 -DE/DX = 0.0 ! ! A45 A(21,22,25) 120.3728 -DE/DX = 0.0 ! ! A46 A(23,22,25) 120.1818 -DE/DX = 0.0 ! ! A47 A(18,23,22) 121.3008 -DE/DX = 0.0 ! ! A48 A(18,23,24) 119.6827 -DE/DX = 0.0 ! ! A49 A(22,23,24) 119.0105 -DE/DX = 0.0 ! ! A50 A(21,26,27) 121.6401 -DE/DX = 0.0 ! ! A51 A(26,27,28) 110.2006 -DE/DX = 0.0 ! ! A52 A(26,27,29) 104.8539 -DE/DX = 0.0 ! ! A53 A(26,27,30) 110.2031 -DE/DX = 0.0 ! ! A54 A(28,27,29) 110.1632 -DE/DX = 0.0 ! ! A55 A(28,27,30) 111.0861 -DE/DX = 0.0 ! ! A56 A(29,27,30) 110.1605 -DE/DX = 0.0 ! ! D1 D(18,1,2,4) -147.4473 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) -16.2049 -DE/DX = 0.0 ! ! D3 D(33,1,2,4) 31.4951 -DE/DX = 0.0 ! ! D4 D(33,1,2,17) 162.7375 -DE/DX = 0.0 ! ! D5 D(2,1,18,19) 179.2914 -DE/DX = 0.0 ! ! D6 D(2,1,18,23) -0.4066 -DE/DX = 0.0 ! ! D7 D(3,1,18,19) -124.0971 -DE/DX = 0.0 ! ! D8 D(3,1,18,23) 56.2049 -DE/DX = 0.0 ! ! D9 D(33,1,18,19) 0.3983 -DE/DX = 0.0 ! ! D10 D(33,1,18,23) -179.2997 -DE/DX = 0.0 ! ! D11 D(1,2,4,5) 169.1596 -DE/DX = 0.0 ! ! D12 D(1,2,4,16) -8.5397 -DE/DX = 0.0 ! ! D13 D(3,2,4,5) -80.8384 -DE/DX = 0.0 ! ! D14 D(3,2,4,16) 101.4623 -DE/DX = 0.0 ! ! D15 D(17,2,4,5) 36.648 -DE/DX = 0.0 ! ! D16 D(17,2,4,16) -141.0513 -DE/DX = 0.0 ! ! D17 D(2,4,5,6) -170.9093 -DE/DX = 0.0 ! ! D18 D(2,4,5,10) 8.8143 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 6.6237 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) -173.6527 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 179.162 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -0.5677 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -0.5721 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 179.6983 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) -179.3419 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) 2.9271 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) 0.3761 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -177.3549 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.2937 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -179.7292 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -179.983 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) -0.0059 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.1837 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 179.9079 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) -179.7933 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) -0.0691 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.3796 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) 179.2115 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) 179.896 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) -0.513 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) 0.0964 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 177.873 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) -179.4958 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) -1.7191 -DE/DX = 0.0 ! ! D45 D(1,18,19,20) -179.0134 -DE/DX = 0.0 ! ! D46 D(1,18,19,32) 0.5673 -DE/DX = 0.0 ! ! D47 D(23,18,19,20) 0.7024 -DE/DX = 0.0 ! ! D48 D(23,18,19,32) -179.7169 -DE/DX = 0.0 ! ! D49 D(1,18,23,22) 179.3359 -DE/DX = 0.0 ! ! D50 D(1,18,23,24) -1.563 -DE/DX = 0.0 ! ! D51 D(19,18,23,22) -0.3639 -DE/DX = 0.0 ! ! D52 D(19,18,23,24) 178.7373 -DE/DX = 0.0 ! ! D53 D(18,19,20,21) -0.5134 -DE/DX = 0.0 ! ! D54 D(18,19,20,31) 179.6316 -DE/DX = 0.0 ! ! D55 D(32,19,20,21) 179.9119 -DE/DX = 0.0 ! ! D56 D(32,19,20,31) 0.0569 -DE/DX = 0.0 ! ! D57 D(19,20,21,22) -0.0175 -DE/DX = 0.0 ! ! D58 D(19,20,21,26) -179.8915 -DE/DX = 0.0 ! ! D59 D(31,20,21,22) 179.8434 -DE/DX = 0.0 ! ! D60 D(31,20,21,26) -0.0306 -DE/DX = 0.0 ! ! D61 D(20,21,22,23) 0.3486 -DE/DX = 0.0 ! ! D62 D(20,21,22,25) -179.5421 -DE/DX = 0.0 ! ! D63 D(26,21,22,23) -179.7891 -DE/DX = 0.0 ! ! D64 D(26,21,22,25) 0.3202 -DE/DX = 0.0 ! ! D65 D(20,21,26,27) 179.912 -DE/DX = 0.0 ! ! D66 D(22,21,26,27) 0.0432 -DE/DX = 0.0 ! ! D67 D(21,22,23,18) -0.1443 -DE/DX = 0.0 ! ! D68 D(21,22,23,24) -179.2514 -DE/DX = 0.0 ! ! D69 D(25,22,23,18) 179.7466 -DE/DX = 0.0 ! ! D70 D(25,22,23,24) 0.6396 -DE/DX = 0.0 ! ! D71 D(21,26,27,28) 61.3974 -DE/DX = 0.0 ! ! D72 D(21,26,27,29) 179.9242 -DE/DX = 0.0 ! ! D73 D(21,26,27,30) -61.5509 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420566 -0.218961 -0.296974 2 6 0 0.870145 0.239298 1.032503 3 35 0 2.827345 -0.179824 0.924109 4 6 0 0.704593 1.775270 1.199793 5 6 0 0.874596 2.368904 2.539619 6 6 0 0.527740 3.724222 2.695960 7 6 0 0.648435 4.337351 3.937280 8 6 0 1.121431 3.608518 5.033256 9 6 0 1.477756 2.265095 4.885699 10 6 0 1.355178 1.644654 3.646020 11 1 0 1.669628 0.610879 3.542756 12 1 0 1.856684 1.705310 5.735186 13 1 0 1.216849 4.088927 6.002676 14 1 0 0.375576 5.381619 4.054085 15 1 0 0.163200 4.272516 1.833905 16 8 0 0.396143 2.413426 0.206576 17 1 0 0.485577 -0.325315 1.878611 18 6 0 -0.162028 -1.425125 -0.633431 19 6 0 -0.536261 -1.647996 -2.007965 20 6 0 -1.133805 -2.810824 -2.399605 21 6 0 -1.385375 -3.831991 -1.438471 22 6 0 -1.017155 -3.647616 -0.071890 23 6 0 -0.424592 -2.475520 0.312987 24 1 0 -0.136496 -2.347734 1.350926 25 1 0 -1.202765 -4.428362 0.655385 26 8 0 -1.961862 -4.915948 -1.908553 27 6 0 -2.278317 -6.039029 -1.053215 28 1 0 -2.983556 -5.734266 -0.275466 29 1 0 -2.740648 -6.770685 -1.713047 30 1 0 -1.364410 -6.450118 -0.616272 31 1 0 -1.426966 -2.992486 -3.427706 32 1 0 -0.339722 -0.865255 -2.734674 33 1 0 0.570479 0.522483 -1.079008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476358 0.000000 3 Br 2.699104 2.004507 0.000000 4 C 2.509570 1.553899 2.899046 0.000000 5 C 3.866452 2.608954 3.594317 1.475275 0.000000 6 C 4.951549 3.876729 4.865101 2.463373 1.407706 7 C 6.224212 5.028014 5.850787 3.749833 2.424744 8 C 6.599406 5.236489 5.843523 4.269659 2.795674 9 C 5.843653 4.395471 4.846979 3.797843 2.424596 10 C 4.460243 3.006785 3.592324 2.534630 1.406990 11 H 4.122175 2.660568 2.970325 2.788651 2.174629 12 H 6.492474 5.023712 5.257602 4.679957 3.408299 13 H 7.673171 6.296226 6.826988 5.355660 3.881801 14 H 7.092266 5.984816 6.836487 4.610963 3.408676 15 H 4.977977 4.172393 5.267706 2.632763 2.151245 16 O 2.680228 2.373535 3.626368 1.220191 2.382014 17 H 2.179154 1.087465 2.533007 2.218382 2.801265 18 C 1.381104 2.571190 3.593475 3.788703 5.053464 19 C 2.425933 3.845036 4.697493 4.852647 6.229489 20 C 3.681695 5.009832 5.801720 6.112907 7.433653 21 C 4.197430 5.269580 6.055339 6.539861 7.706087 22 C 3.724698 4.459785 5.272360 5.830033 6.826215 23 C 2.485639 3.092617 4.027255 4.486724 5.487643 24 H 2.749103 2.794182 3.696805 4.210633 4.968096 25 H 4.610992 5.121154 5.862088 6.513021 7.353135 26 O 5.507707 6.576217 7.306939 7.845011 8.994488 27 C 6.459803 7.326692 8.019220 8.662394 9.671745 28 H 6.481288 7.228088 8.127569 8.495408 9.405924 29 H 7.411047 8.349595 9.022006 9.663729 10.709213 30 H 6.489638 7.242926 7.698063 8.673861 9.630573 31 H 4.572450 5.967798 6.704367 6.977735 8.345698 32 H 2.634030 4.107972 4.887415 4.852113 6.304960 33 H 1.088022 2.151388 3.098251 2.603919 4.073846 6 7 8 9 10 6 C 0.000000 7 C 1.389737 0.000000 8 C 2.414293 1.398602 0.000000 9 C 2.797594 2.425184 1.397686 0.000000 10 C 2.431433 2.799095 2.415745 1.391681 0.000000 11 H 3.422554 3.883951 3.392337 2.139331 1.085464 12 H 3.883168 3.408808 2.157662 1.085622 2.149373 13 H 3.397388 2.156541 1.086127 2.154547 3.398151 14 H 2.148167 1.085629 2.158463 3.408681 3.884719 15 H 1.084737 2.159593 3.405135 3.882169 3.407379 16 O 2.816476 4.205150 5.025050 4.804797 3.652470 17 H 4.131414 5.099519 5.082434 4.091115 2.785807 18 C 6.170607 7.399620 7.687403 6.838670 5.480799 19 C 7.219400 8.519027 8.941906 8.178701 6.810773 20 C 8.451766 9.717453 10.076778 9.255315 7.911757 21 C 8.823258 9.988655 10.174895 9.239432 7.959668 22 C 8.024443 9.088857 9.126201 8.109403 6.889045 23 C 6.709865 7.791154 7.854084 6.855804 5.590396 24 H 6.254516 7.210805 7.114694 6.031469 4.840631 25 H 8.580397 9.541252 9.442409 8.359612 7.236608 26 O 10.102089 11.252153 11.417615 10.467102 9.213986 27 C 10.828265 11.880243 11.902881 10.878293 9.712059 28 H 10.517678 11.505479 11.503089 10.513358 9.415473 29 H 11.843343 12.915128 12.967502 11.957579 10.784866 30 H 10.865923 11.880903 11.801386 10.691329 9.544036 31 H 9.297007 10.596076 11.029754 10.256329 8.903988 32 H 7.162931 8.518129 9.082420 8.436374 7.062973 33 H 4.950085 6.302573 6.869274 6.279934 4.919442 11 12 13 14 15 11 H 0.000000 12 H 2.457543 0.000000 13 H 4.284043 2.482452 0.000000 14 H 4.969505 4.305233 2.485116 0.000000 15 H 4.312433 4.967739 4.303781 2.490865 0.000000 16 O 4.000130 5.761956 6.088976 4.859415 2.481668 17 H 2.246735 4.569086 6.085080 6.108509 4.609336 18 C 4.994078 7.377948 8.737504 8.282124 6.217446 19 C 6.385842 8.770818 10.007799 9.327131 7.092367 20 C 7.408033 9.773092 11.123419 10.537763 8.353355 21 C 7.340624 9.624656 11.175114 10.870130 8.876348 22 C 6.198326 8.404457 10.086883 10.024492 8.231268 23 C 4.933865 7.216911 8.840749 8.739033 6.942238 24 H 4.101170 6.294575 8.056111 8.204400 6.644606 25 H 6.479314 8.531503 10.343706 10.501335 8.885947 26 O 8.570316 10.809677 12.400787 12.126688 10.146416 27 C 8.996138 11.097541 12.828767 12.789013 10.982915 28 H 8.745960 10.719289 12.391674 12.393210 10.699869 29 H 10.077772 12.184176 13.896954 13.807576 11.956818 30 H 8.738454 10.827163 12.710028 12.838604 11.104586 31 H 8.435668 10.807879 12.085871 11.373301 9.110073 32 H 6.754450 9.119789 10.164060 9.253233 6.893586 33 H 4.751489 7.034675 7.955348 7.070914 4.765887 16 17 18 19 20 16 O 0.000000 17 H 3.210048 0.000000 18 C 3.968834 2.817682 0.000000 19 C 4.718975 4.230734 1.441896 0.000000 20 C 6.035372 5.206082 2.446198 1.364774 0.000000 21 C 6.699644 5.176898 2.817388 2.411462 1.424727 22 C 6.229862 4.135255 2.446638 2.824557 2.476305 23 C 4.958500 2.811221 1.438046 2.466593 2.823751 24 H 4.925636 2.180735 2.188500 3.454214 3.908396 25 H 7.040455 4.602366 3.429813 3.907441 3.457477 26 O 7.984591 6.434787 4.129308 3.566753 2.314812 27 C 8.954541 6.991512 5.093428 4.819489 3.680215 28 H 8.834003 6.777291 5.163124 5.068372 4.059563 29 H 9.893044 8.053032 6.032401 5.584643 4.328256 30 H 9.074086 6.867321 5.166872 5.067840 4.059299 31 H 6.764290 6.239281 3.444512 2.148645 1.084407 32 H 4.465669 4.717527 2.181800 1.086011 2.127929 33 H 2.293204 3.077902 2.127976 2.607455 3.969824 21 22 23 24 25 21 C 0.000000 22 C 1.427278 0.000000 23 C 2.414689 1.368602 0.000000 24 H 3.397565 2.118881 1.084733 0.000000 25 H 2.184774 1.083026 2.129879 2.439205 0.000000 26 O 1.314640 2.423731 3.640623 4.533419 2.718041 27 C 2.411801 2.876176 4.242806 4.898260 2.582707 28 H 2.743248 2.874419 4.184973 4.713756 2.396473 29 H 3.247781 3.926498 5.283690 5.977628 3.668928 30 H 2.744273 2.875927 4.188581 4.712451 2.393896 31 H 2.159527 3.443639 3.907019 4.991628 4.334010 32 H 3.402214 3.910354 3.447955 4.350997 4.993303 33 H 4.787069 4.574341 3.451933 3.826557 5.537453 26 27 28 29 30 26 O 0.000000 27 C 1.446741 0.000000 28 H 2.092959 1.093222 0.000000 29 H 2.021084 1.088324 1.788801 0.000000 30 H 2.092992 1.093224 1.802838 1.788773 0.000000 31 H 2.508714 3.955304 4.458357 4.352081 4.456825 32 H 4.440938 5.775240 6.061751 6.456181 6.060388 33 H 6.056190 7.153304 7.240425 8.034667 7.250868 31 32 33 31 H 0.000000 32 H 2.487470 0.000000 33 H 4.675595 2.344251 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.573714 -0.308385 -0.969420 2 6 0 0.635772 -0.167796 -0.134549 3 35 0 0.852967 -2.050251 0.519085 4 6 0 1.882733 0.205045 -0.983477 5 6 0 3.117875 0.620291 -0.291790 6 6 0 4.160780 1.137082 -1.083568 7 6 0 5.343426 1.562071 -0.490187 8 6 0 5.501233 1.470823 0.896485 9 6 0 4.475307 0.949895 1.689980 10 6 0 3.287200 0.526515 1.101823 11 1 0 2.515674 0.092590 1.730066 12 1 0 4.605466 0.868382 2.764684 13 1 0 6.426433 1.801817 1.359215 14 1 0 6.143295 1.964016 -1.104385 15 1 0 4.019314 1.199410 -2.157234 16 8 0 1.759290 0.175015 -2.197036 17 1 0 0.524350 0.450421 0.753130 18 6 0 -1.882678 -0.024610 -0.632472 19 6 0 -2.907686 -0.227551 -1.626071 20 6 0 -4.216631 0.053351 -1.360805 21 6 0 -4.584833 0.546566 -0.075887 22 6 0 -3.596227 0.748067 0.933656 23 6 0 -2.285138 0.470110 0.656425 24 1 0 -1.541313 0.614158 1.432710 25 1 0 -3.879704 1.116089 1.911994 26 8 0 -5.867085 0.786275 0.087360 27 6 0 -6.392038 1.288360 1.338516 28 1 0 -5.954876 2.263990 1.566930 29 1 0 -7.463065 1.386842 1.172231 30 1 0 -6.199789 0.573220 2.142726 31 1 0 -4.999169 -0.087798 -2.098130 32 1 0 -2.618958 -0.605196 -2.602513 33 1 0 -0.361439 -0.668500 -1.973934 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6115292 0.1241848 0.1198197 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.04935 -62.01061 -56.53157 -56.52721 -56.52681 Alpha occ. eigenvalues -- -19.36387 -19.26539 -10.44768 -10.40840 -10.40375 Alpha occ. eigenvalues -- -10.39956 -10.38505 -10.38098 -10.37601 -10.37264 Alpha occ. eigenvalues -- -10.36479 -10.35485 -10.30968 -10.30664 -10.29796 Alpha occ. eigenvalues -- -10.29752 -10.29444 -10.29112 -8.72081 -6.67550 Alpha occ. eigenvalues -- -6.66162 -6.66053 -2.79084 -2.78728 -2.78640 Alpha occ. eigenvalues -- -2.77534 -2.77533 -1.25110 -1.16820 -1.03567 Alpha occ. eigenvalues -- -0.98685 -0.96233 -0.93411 -0.92924 -0.88355 Alpha occ. eigenvalues -- -0.87065 -0.85162 -0.84400 -0.80526 -0.77797 Alpha occ. eigenvalues -- -0.75199 -0.72645 -0.70874 -0.69933 -0.67905 Alpha occ. eigenvalues -- -0.66185 -0.64775 -0.62927 -0.62415 -0.61153 Alpha occ. eigenvalues -- -0.59863 -0.59436 -0.57985 -0.57214 -0.56576 Alpha occ. eigenvalues -- -0.55433 -0.55190 -0.54685 -0.53220 -0.53175 Alpha occ. eigenvalues -- -0.52584 -0.51708 -0.50999 -0.49244 -0.48700 Alpha occ. eigenvalues -- -0.46227 -0.46014 -0.44771 -0.43303 -0.42867 Alpha occ. eigenvalues -- -0.41910 -0.40159 -0.37866 -0.35949 -0.35523 Alpha virt. eigenvalues -- -0.27224 -0.18918 -0.16628 -0.14718 -0.11098 Alpha virt. eigenvalues -- -0.10404 -0.06668 -0.05057 -0.03902 -0.02844 Alpha virt. eigenvalues -- -0.01923 -0.00251 0.00252 0.01029 0.01942 Alpha virt. eigenvalues -- 0.02760 0.03527 0.03971 0.04912 0.05017 Alpha virt. eigenvalues -- 0.06452 0.06818 0.07006 0.07916 0.10000 Alpha virt. eigenvalues -- 0.10661 0.11977 0.12473 0.14314 0.16521 Alpha virt. eigenvalues -- 0.16934 0.17443 0.20326 0.20746 0.21820 Alpha virt. eigenvalues -- 0.21992 0.24296 0.25433 0.27507 0.29603 Alpha virt. eigenvalues -- 0.31119 0.31237 0.32050 0.33043 0.33352 Alpha virt. eigenvalues -- 0.34446 0.35201 0.36043 0.37353 0.37459 Alpha virt. eigenvalues -- 0.38884 0.39050 0.39751 0.40512 0.41573 Alpha virt. eigenvalues -- 0.42101 0.42743 0.43270 0.43666 0.44025 Alpha virt. eigenvalues -- 0.44670 0.45278 0.45594 0.46365 0.47872 Alpha virt. eigenvalues -- 0.48617 0.49104 0.49406 0.50252 0.51036 Alpha virt. eigenvalues -- 0.51565 0.51789 0.52245 0.53867 0.55696 Alpha virt. eigenvalues -- 0.56775 0.58344 0.58946 0.60195 0.61854 Alpha virt. eigenvalues -- 0.62740 0.64565 0.66032 0.66601 0.68276 Alpha virt. eigenvalues -- 0.69477 0.69703 0.70932 0.71347 0.72458 Alpha virt. eigenvalues -- 0.72744 0.73914 0.74018 0.74992 0.75431 Alpha virt. eigenvalues -- 0.76127 0.76807 0.77882 0.79436 0.79748 Alpha virt. eigenvalues -- 0.80908 0.81700 0.82498 0.84300 0.85342 Alpha virt. eigenvalues -- 0.85679 0.88273 0.88860 0.89656 0.90406 Alpha virt. eigenvalues -- 0.91867 0.93646 0.94659 0.96105 0.97763 Alpha virt. eigenvalues -- 0.99649 1.00463 1.02973 1.04522 1.06678 Alpha virt. eigenvalues -- 1.06958 1.08102 1.11318 1.12527 1.13818 Alpha virt. eigenvalues -- 1.15470 1.17377 1.19797 1.20338 1.22244 Alpha virt. eigenvalues -- 1.24799 1.26030 1.27418 1.27995 1.28536 Alpha virt. eigenvalues -- 1.29344 1.32134 1.32727 1.33790 1.35096 Alpha virt. eigenvalues -- 1.35736 1.37101 1.37799 1.38891 1.39859 Alpha virt. eigenvalues -- 1.41036 1.44197 1.44848 1.52321 1.56707 Alpha virt. eigenvalues -- 1.59360 1.61494 1.62319 1.63894 1.65909 Alpha virt. eigenvalues -- 1.68205 1.69674 1.70458 1.71042 1.71810 Alpha virt. eigenvalues -- 1.72705 1.74083 1.76097 1.78152 1.78964 Alpha virt. eigenvalues -- 1.79690 1.79940 1.82028 1.83006 1.85151 Alpha virt. eigenvalues -- 1.86494 1.87412 1.88217 1.89935 1.92596 Alpha virt. eigenvalues -- 1.93596 1.93808 1.94720 1.95238 1.95950 Alpha virt. eigenvalues -- 1.98291 2.00316 2.03080 2.04268 2.05078 Alpha virt. eigenvalues -- 2.06046 2.07922 2.09273 2.12798 2.14220 Alpha virt. eigenvalues -- 2.15194 2.16136 2.17743 2.18353 2.20271 Alpha virt. eigenvalues -- 2.20460 2.27178 2.29325 2.30679 2.33638 Alpha virt. eigenvalues -- 2.36042 2.38803 2.42413 2.44613 2.47662 Alpha virt. eigenvalues -- 2.48667 2.49737 2.50385 2.53024 2.54224 Alpha virt. eigenvalues -- 2.55965 2.56551 2.58942 2.61141 2.64328 Alpha virt. eigenvalues -- 2.65328 2.67886 2.69763 2.76699 2.77556 Alpha virt. eigenvalues -- 2.81287 2.86500 2.89468 2.92621 3.03713 Alpha virt. eigenvalues -- 3.07950 3.23569 3.31752 3.85830 3.90177 Alpha virt. eigenvalues -- 3.91666 3.95373 3.98174 4.01017 4.02493 Alpha virt. eigenvalues -- 4.03244 4.08838 4.14264 4.18886 4.21448 Alpha virt. eigenvalues -- 4.23605 4.24665 4.35043 4.42622 4.59022 Alpha virt. eigenvalues -- 4.61668 8.52173 73.56910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190583 0.267831 -0.027993 -0.012314 0.006973 -0.000267 2 C 0.267831 5.647015 0.225752 0.148214 -0.110663 0.011424 3 Br -0.027993 0.225752 34.857806 -0.033232 -0.000739 -0.000436 4 C -0.012314 0.148214 -0.033232 4.687688 0.328574 -0.034361 5 C 0.006973 -0.110663 -0.000739 0.328574 4.935006 0.487987 6 C -0.000267 0.011424 -0.000436 -0.034361 0.487987 4.984357 7 C 0.000001 -0.000132 -0.000002 0.006666 -0.018939 0.504965 8 C 0.000000 -0.000015 0.000006 0.000297 -0.034513 -0.032414 9 C -0.000003 -0.000266 0.000087 0.005313 -0.011816 -0.040683 10 C 0.000600 -0.008798 -0.005034 -0.046317 0.496718 -0.071997 11 H 0.000366 0.005615 0.006603 -0.013319 -0.044955 0.005133 12 H -0.000000 0.000015 -0.000011 -0.000146 0.003352 0.000780 13 H -0.000000 -0.000000 0.000000 0.000007 0.000598 0.004294 14 H -0.000000 0.000002 -0.000000 -0.000163 0.003234 -0.036307 15 H -0.000014 0.000762 -0.000027 -0.010282 -0.045224 0.361938 16 O 0.006625 -0.121411 0.000320 0.568259 -0.078842 -0.001343 17 H -0.041447 0.349792 -0.035744 -0.024785 -0.000015 -0.000275 18 C 0.454926 -0.030160 -0.007225 0.003792 0.000014 -0.000002 19 C -0.036443 0.005568 -0.000846 -0.000148 -0.000000 0.000000 20 C 0.007613 -0.000250 0.000023 0.000001 -0.000000 0.000000 21 C 0.000012 0.000010 0.000007 0.000000 0.000000 -0.000000 22 C 0.007875 0.000189 -0.000043 -0.000003 -0.000000 -0.000000 23 C -0.058922 -0.009243 -0.000212 0.000272 -0.000003 0.000000 24 H -0.011327 0.005097 0.000573 0.000154 0.000006 -0.000000 25 H -0.000177 0.000000 -0.000001 -0.000000 -0.000000 0.000000 26 O -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 29 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 31 H -0.000143 0.000002 -0.000000 -0.000000 0.000000 -0.000000 32 H -0.006435 0.000174 -0.000023 0.000000 0.000000 -0.000000 33 H 0.344981 -0.054472 0.002897 -0.004123 0.000980 -0.000028 7 8 9 10 11 12 1 C 0.000001 0.000000 -0.000003 0.000600 0.000366 -0.000000 2 C -0.000132 -0.000015 -0.000266 -0.008798 0.005615 0.000015 3 Br -0.000002 0.000006 0.000087 -0.005034 0.006603 -0.000011 4 C 0.006666 0.000297 0.005313 -0.046317 -0.013319 -0.000146 5 C -0.018939 -0.034513 -0.011816 0.496718 -0.044955 0.003352 6 C 0.504965 -0.032414 -0.040683 -0.071997 0.005133 0.000780 7 C 4.882153 0.532831 -0.025847 -0.040740 0.000257 0.004169 8 C 0.532831 4.838446 0.543986 -0.035997 0.004629 -0.037922 9 C -0.025847 0.543986 4.846643 0.528316 -0.038388 0.362327 10 C -0.040740 -0.035997 0.528316 5.024317 0.349936 -0.037662 11 H 0.000257 0.004629 -0.038388 0.349936 0.588364 -0.005159 12 H 0.004169 -0.037922 0.362327 -0.037662 -0.005159 0.552575 13 H -0.039467 0.363445 -0.039783 0.004838 -0.000167 -0.004908 14 H 0.363741 -0.039264 0.004238 0.000760 0.000016 -0.000154 15 H -0.038782 0.004303 0.000195 0.005294 -0.000133 0.000015 16 O 0.000752 -0.000008 -0.000052 0.003787 0.000010 0.000000 17 H -0.000004 -0.000005 0.000122 0.004424 -0.000174 -0.000002 18 C -0.000000 0.000000 0.000000 -0.000008 -0.000006 -0.000000 19 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 21 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C 0.000000 -0.000000 -0.000000 0.000004 -0.000003 0.000000 24 H 0.000000 0.000000 0.000000 -0.000016 0.000004 -0.000000 25 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 26 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 28 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 30 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000024 -0.000007 -0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 -0.000014 0.006625 -0.041447 0.454926 2 C -0.000000 0.000002 0.000762 -0.121411 0.349792 -0.030160 3 Br 0.000000 -0.000000 -0.000027 0.000320 -0.035744 -0.007225 4 C 0.000007 -0.000163 -0.010282 0.568259 -0.024785 0.003792 5 C 0.000598 0.003234 -0.045224 -0.078842 -0.000015 0.000014 6 C 0.004294 -0.036307 0.361938 -0.001343 -0.000275 -0.000002 7 C -0.039467 0.363741 -0.038782 0.000752 -0.000004 -0.000000 8 C 0.363445 -0.039264 0.004303 -0.000008 -0.000005 0.000000 9 C -0.039783 0.004238 0.000195 -0.000052 0.000122 0.000000 10 C 0.004838 0.000760 0.005294 0.003787 0.004424 -0.000008 11 H -0.000167 0.000016 -0.000133 0.000010 -0.000174 -0.000006 12 H -0.004908 -0.000154 0.000015 0.000000 -0.000002 -0.000000 13 H 0.545947 -0.004840 -0.000141 0.000000 -0.000000 -0.000000 14 H -0.004840 0.543720 -0.004414 -0.000000 0.000000 0.000000 15 H -0.000141 -0.004414 0.531358 0.012640 -0.000024 -0.000000 16 O 0.000000 -0.000000 0.012640 8.023592 0.001790 0.002085 17 H -0.000000 0.000000 -0.000024 0.001790 0.518796 -0.002613 18 C -0.000000 0.000000 -0.000000 0.002085 -0.002613 4.656401 19 C 0.000000 -0.000000 0.000000 -0.000076 0.000054 0.445472 20 C -0.000000 0.000000 0.000000 -0.000000 0.000003 -0.024595 21 C -0.000000 0.000000 -0.000000 0.000000 -0.000004 -0.026049 22 C 0.000000 -0.000000 0.000000 0.000000 0.000081 -0.021007 23 C 0.000000 -0.000000 0.000000 0.000017 0.002584 0.465204 24 H 0.000000 -0.000000 -0.000000 0.000005 0.003445 -0.035501 25 H 0.000000 0.000000 0.000000 -0.000000 0.000004 0.002730 26 O -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000071 27 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000002 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 29 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 30 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000001 31 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.003067 32 H 0.000000 -0.000000 -0.000000 -0.000011 0.000003 -0.041893 33 H 0.000000 -0.000000 -0.000009 0.023655 0.003924 -0.026465 19 20 21 22 23 24 1 C -0.036443 0.007613 0.000012 0.007875 -0.058922 -0.011327 2 C 0.005568 -0.000250 0.000010 0.000189 -0.009243 0.005097 3 Br -0.000846 0.000023 0.000007 -0.000043 -0.000212 0.000573 4 C -0.000148 0.000001 0.000000 -0.000003 0.000272 0.000154 5 C -0.000000 -0.000000 0.000000 -0.000000 -0.000003 0.000006 6 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 9 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 0.000000 -0.000000 -0.000000 0.000004 -0.000016 11 H 0.000000 0.000000 0.000000 -0.000000 -0.000003 0.000004 12 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 13 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 16 O -0.000076 -0.000000 0.000000 0.000000 0.000017 0.000005 17 H 0.000054 0.000003 -0.000004 0.000081 0.002584 0.003445 18 C 0.445472 -0.024595 -0.026049 -0.021007 0.465204 -0.035501 19 C 4.962359 0.526247 -0.016162 -0.033099 -0.050341 0.004748 20 C 0.526247 4.978757 0.493851 -0.066574 -0.030091 0.000131 21 C -0.016162 0.493851 4.479904 0.426756 -0.003977 0.002899 22 C -0.033099 -0.066574 0.426756 5.069897 0.514178 -0.031685 23 C -0.050341 -0.030091 -0.003977 0.514178 4.964656 0.354919 24 H 0.004748 0.000131 0.002899 -0.031685 0.354919 0.519691 25 H 0.000446 0.003344 -0.038165 0.359894 -0.028423 -0.004435 26 O 0.003246 -0.055594 0.327654 -0.055451 0.004117 -0.000050 27 C -0.000141 0.004243 -0.038033 -0.003726 0.000306 -0.000007 28 H 0.000010 -0.000076 -0.004684 0.002739 -0.000070 0.000003 29 H 0.000003 -0.000104 0.002526 0.000156 0.000002 -0.000000 30 H 0.000009 -0.000077 -0.004721 0.002705 -0.000061 0.000001 31 H -0.028999 0.354607 -0.032465 0.005570 0.000019 0.000012 32 H 0.362985 -0.032128 0.003660 -0.000025 0.004715 -0.000108 33 H -0.006505 0.000245 0.000009 -0.000131 0.004684 -0.000009 25 26 27 28 29 30 1 C -0.000177 -0.000001 -0.000000 -0.000000 -0.000000 0.000000 2 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 Br -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 4 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 6 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 7 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 8 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 14 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 16 O -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 H 0.000004 -0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.002730 0.000071 0.000002 -0.000000 -0.000000 0.000001 19 C 0.000446 0.003246 -0.000141 0.000010 0.000003 0.000009 20 C 0.003344 -0.055594 0.004243 -0.000076 -0.000104 -0.000077 21 C -0.038165 0.327654 -0.038033 -0.004684 0.002526 -0.004721 22 C 0.359894 -0.055451 -0.003726 0.002739 0.000156 0.002705 23 C -0.028423 0.004117 0.000306 -0.000070 0.000002 -0.000061 24 H -0.004435 -0.000050 -0.000007 0.000003 -0.000000 0.000001 25 H 0.506423 -0.006679 0.006774 0.001159 -0.000075 0.001215 26 O -0.006679 8.100511 0.205639 -0.028000 -0.027717 -0.027932 27 C 0.006774 0.205639 4.956214 0.368975 0.387019 0.369011 28 H 0.001159 -0.028000 0.368975 0.520546 -0.024701 -0.034970 29 H -0.000075 -0.027717 0.387019 -0.024701 0.458789 -0.024697 30 H 0.001215 -0.027932 0.369011 -0.034970 -0.024697 0.520024 31 H -0.000099 -0.000100 -0.000171 0.000020 -0.000026 0.000019 32 H 0.000012 -0.000053 0.000002 -0.000000 -0.000000 -0.000000 33 H 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 31 32 33 1 C -0.000143 -0.006435 0.344981 2 C 0.000002 0.000174 -0.054472 3 Br -0.000000 -0.000023 0.002897 4 C -0.000000 0.000000 -0.004123 5 C 0.000000 0.000000 0.000980 6 C -0.000000 -0.000000 -0.000028 7 C 0.000000 0.000000 -0.000000 8 C 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 -0.000024 11 H 0.000000 0.000000 -0.000007 12 H -0.000000 -0.000000 -0.000000 13 H -0.000000 0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 15 H -0.000000 -0.000000 -0.000009 16 O 0.000000 -0.000011 0.023655 17 H 0.000000 0.000003 0.003924 18 C 0.003067 -0.041893 -0.026465 19 C -0.028999 0.362985 -0.006505 20 C 0.354607 -0.032128 0.000245 21 C -0.032465 0.003660 0.000009 22 C 0.005570 -0.000025 -0.000131 23 C 0.000019 0.004715 0.004684 24 H 0.000012 -0.000108 -0.000009 25 H -0.000099 0.000012 0.000002 26 O -0.000100 -0.000053 -0.000000 27 C -0.000171 0.000002 0.000000 28 H 0.000020 -0.000000 -0.000000 29 H -0.000026 -0.000000 0.000000 30 H 0.000019 -0.000000 -0.000000 31 H 0.493152 -0.004727 -0.000011 32 H -0.004727 0.502111 0.005294 33 H -0.000011 0.005294 0.459358 Mulliken charges: 1 1 C -0.092902 2 C -0.332051 3 Br 0.017493 4 C 0.429957 5 C 0.082265 6 C -0.142767 7 C -0.131622 8 C -0.107805 9 C -0.134389 10 C -0.172401 11 H 0.141377 12 H 0.162731 13 H 0.170177 14 H 0.169432 15 H 0.182544 16 O -0.441795 17 H 0.220067 18 C 0.181758 19 C -0.138386 20 C -0.159577 21 C 0.426971 22 C -0.178298 23 C -0.134331 24 H 0.191451 25 H 0.196051 26 O -0.439662 27 C -0.256106 28 H 0.199049 29 H 0.228824 30 H 0.199470 31 H 0.210272 32 H 0.206446 33 H 0.245756 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.152854 2 C -0.111984 3 Br 0.017493 4 C 0.429957 5 C 0.082265 6 C 0.039777 7 C 0.037810 8 C 0.062372 9 C 0.028342 10 C -0.031023 16 O -0.441795 18 C 0.181758 19 C 0.068060 20 C 0.050695 21 C 0.426971 22 C 0.017754 23 C 0.057121 26 O -0.439662 27 C 0.371237 Electronic spatial extent (au): = 8891.2492 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.0990 Y= 3.1346 Z= 2.8901 Tot= 10.0483 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1617 YY= -113.8917 ZZ= -105.1183 XY= -3.5272 XZ= -3.2459 YZ= 5.8421 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 60.8955 YY= -34.8345 ZZ= -26.0611 XY= -3.5272 XZ= -3.2459 YZ= 5.8421 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -236.2683 YYY= -69.0101 ZZZ= 23.3816 XYY= -5.9356 XXY= 119.5708 XXZ= 92.7570 XZZ= -34.0508 YZZ= -14.5582 YYZ= 10.3874 XYZ= -28.4355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5803.0516 YYYY= -939.8071 ZZZZ= -921.0650 XXXY= -196.6137 XXXZ= -435.5861 YYYX= -134.6564 YYYZ= -42.7263 ZZZX= 45.6309 ZZZY= -3.8143 XXYY= -1563.9349 XXZZ= -1398.4189 YYZZ= -309.9136 XXYZ= 139.5667 YYXZ= -43.2254 ZZXY= -20.4411 N-N= 1.662807839655D+03 E-N=-1.122204053621D+04 KE= 3.316960932634D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C16H14Br1O2(1+)\BESSELMAN\30 -Dec-2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C16H14O2Br( +1)\\1,1\C,0.4205658745,-0.2189614593,-0.2969740917\C,0.8701447212,0.2 392977449,1.0325028476\Br,2.8273454336,-0.1798236507,0.9241092406\C,0. 7045929843,1.7752696035,1.1997932859\C,0.8745956896,2.3689041688,2.539 6192829\C,0.5277403078,3.7242215102,2.6959602233\C,0.6484345729,4.3373 507966,3.9372797148\C,1.1214306532,3.6085177692,5.0332562965\C,1.47775 63332,2.2650949351,4.8856985972\C,1.3551781021,1.6446541999,3.64602003 93\H,1.6696283185,0.6108791554,3.5427564295\H,1.8566843069,1.705309899 ,5.7351864153\H,1.216848597,4.0889267112,6.0026758754\H,0.3755756207,5 .3816186147,4.0540845713\H,0.1631999813,4.2725157801,1.8339051674\O,0. 3961431869,2.4134262625,0.2065760362\H,0.4855767436,-0.325315335,1.878 6114665\C,-0.1620279685,-1.4251248267,-0.6334311835\C,-0.5362614771,-1 .6479964986,-2.0079646846\C,-1.1338048564,-2.8108244867,-2.399604679\C ,-1.3853749607,-3.8319913105,-1.4384705479\C,-1.0171550092,-3.64761577 92,-0.0718896284\C,-0.4245917711,-2.4755198131,0.3129872611\H,-0.13649 60844,-2.3477340586,1.3509258982\H,-1.2027648775,-4.4283621065,0.65538 50329\O,-1.96186162,-4.9159484554,-1.9085534061\C,-2.2783171013,-6.039 0290827,-1.0532146717\H,-2.9835557814,-5.734265772,-0.2754661921\H,-2. 7406477721,-6.7706853791,-1.7130467436\H,-1.364409865,-6.450117566,-0. 6162720512\H,-1.4269662914,-2.9924860906,-3.4277064011\H,-0.3397221243 ,-0.8652547481,-2.7346741791\H,0.5704793159,0.5224834995,-1.0790078881 \\Version=ES64L-G16RevC.01\State=1-A\HF=-3340.0203565\RMSD=8.927e-09\R MSF=7.426e-06\Dipole=-1.9604314,-3.3830933,-0.5832039\Quadrupole=-19.5 426184,21.9471872,-2.4045688,20.6760799,10.4472011,24.661625\PG=C01 [X (C16H14Br1O2)]\\@ The archive entry for this job was punched. THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 5 hours 42 minutes 46.6 seconds. Elapsed time: 0 days 0 hours 28 minutes 42.4 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 30 08:43:07 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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-13362/556539/Gau-20852.chk" -------------- C16H14O2Br(+1) -------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.4205658745,-0.2189614593,-0.2969740917 C,0,0.8701447212,0.2392977449,1.0325028476 Br,0,2.8273454336,-0.1798236507,0.9241092406 C,0,0.7045929843,1.7752696035,1.1997932859 C,0,0.8745956896,2.3689041688,2.5396192829 C,0,0.5277403078,3.7242215102,2.6959602233 C,0,0.6484345729,4.3373507966,3.9372797148 C,0,1.1214306532,3.6085177692,5.0332562965 C,0,1.4777563332,2.2650949351,4.8856985972 C,0,1.3551781021,1.6446541999,3.6460200393 H,0,1.6696283185,0.6108791554,3.5427564295 H,0,1.8566843069,1.705309899,5.7351864153 H,0,1.216848597,4.0889267112,6.0026758754 H,0,0.3755756207,5.3816186147,4.0540845713 H,0,0.1631999813,4.2725157801,1.8339051674 O,0,0.3961431869,2.4134262625,0.2065760362 H,0,0.4855767436,-0.325315335,1.8786114665 C,0,-0.1620279685,-1.4251248267,-0.6334311835 C,0,-0.5362614771,-1.6479964986,-2.0079646846 C,0,-1.1338048564,-2.8108244867,-2.399604679 C,0,-1.3853749607,-3.8319913105,-1.4384705479 C,0,-1.0171550092,-3.6476157792,-0.0718896284 C,0,-0.4245917711,-2.4755198131,0.3129872611 H,0,-0.1364960844,-2.3477340586,1.3509258982 H,0,-1.2027648775,-4.4283621065,0.6553850329 O,0,-1.96186162,-4.9159484554,-1.9085534061 C,0,-2.2783171013,-6.0390290827,-1.0532146717 H,0,-2.9835557814,-5.734265772,-0.2754661921 H,0,-2.7406477721,-6.7706853791,-1.7130467436 H,0,-1.364409865,-6.450117566,-0.6162720512 H,0,-1.4269662914,-2.9924860906,-3.4277064011 H,0,-0.3397221243,-0.8652547481,-2.7346741791 H,0,0.5704793159,0.5224834995,-1.0790078881 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4764 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.6991 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.3811 calculate D2E/DX2 analytically ! ! R4 R(1,33) 1.088 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.0045 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.5539 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0875 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4753 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.2202 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4077 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.407 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3897 calculate D2E/DX2 analytically ! ! R13 R(6,15) 1.0847 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3986 calculate D2E/DX2 analytically ! ! R15 R(7,14) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3977 calculate D2E/DX2 analytically ! ! R17 R(8,13) 1.0861 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3917 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0856 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.0855 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.4419 calculate D2E/DX2 analytically ! ! R22 R(18,23) 1.438 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.3648 calculate D2E/DX2 analytically ! ! R24 R(19,32) 1.086 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4247 calculate D2E/DX2 analytically ! ! R26 R(20,31) 1.0844 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.4273 calculate D2E/DX2 analytically ! ! R28 R(21,26) 1.3146 calculate D2E/DX2 analytically ! ! R29 R(22,23) 1.3686 calculate D2E/DX2 analytically ! ! R30 R(22,25) 1.083 calculate D2E/DX2 analytically ! ! R31 R(23,24) 1.0847 calculate D2E/DX2 analytically ! ! R32 R(26,27) 1.4467 calculate D2E/DX2 analytically ! ! R33 R(27,28) 1.0932 calculate D2E/DX2 analytically ! ! R34 R(27,29) 1.0883 calculate D2E/DX2 analytically ! ! R35 R(27,30) 1.0932 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 128.2369 calculate D2E/DX2 analytically ! ! A2 A(2,1,33) 113.1896 calculate D2E/DX2 analytically ! ! A3 A(3,1,18) 119.9353 calculate D2E/DX2 analytically ! ! A4 A(3,1,33) 101.0945 calculate D2E/DX2 analytically ! ! A5 A(18,1,33) 118.5655 calculate D2E/DX2 analytically ! ! A6 A(1,2,4) 111.7972 calculate D2E/DX2 analytically ! ! A7 A(1,2,17) 115.5818 calculate D2E/DX2 analytically ! ! A8 A(3,2,4) 108.4529 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 106.1889 calculate D2E/DX2 analytically ! ! A10 A(4,2,17) 113.0647 calculate D2E/DX2 analytically ! ! A11 A(2,4,5) 118.8975 calculate D2E/DX2 analytically ! ! A12 A(2,4,16) 117.1462 calculate D2E/DX2 analytically ! ! A13 A(5,4,16) 123.9129 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 117.3796 calculate D2E/DX2 analytically ! ! A15 A(4,5,10) 123.1199 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 119.4999 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.1699 calculate D2E/DX2 analytically ! ! A18 A(5,6,15) 118.7635 calculate D2E/DX2 analytically ! ! A19 A(7,6,15) 121.066 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 119.9602 calculate D2E/DX2 analytically ! ! A21 A(6,7,14) 119.9106 calculate D2E/DX2 analytically ! ! A22 A(8,7,14) 120.1291 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 120.2897 calculate D2E/DX2 analytically ! ! A24 A(7,8,13) 119.9097 calculate D2E/DX2 analytically ! ! A25 A(9,8,13) 119.8 calculate D2E/DX2 analytically ! ! A26 A(8,9,10) 120.0066 calculate D2E/DX2 analytically ! ! A27 A(8,9,12) 120.1318 calculate D2E/DX2 analytically ! ! A28 A(10,9,12) 119.8603 calculate D2E/DX2 analytically ! ! A29 A(5,10,9) 120.0708 calculate D2E/DX2 analytically ! ! A30 A(5,10,11) 120.956 calculate D2E/DX2 analytically ! ! A31 A(9,10,11) 118.9351 calculate D2E/DX2 analytically ! ! A32 A(1,18,19) 118.4705 calculate D2E/DX2 analytically ! ! A33 A(1,18,23) 123.6832 calculate D2E/DX2 analytically ! ! A34 A(19,18,23) 117.8457 calculate D2E/DX2 analytically ! ! A35 A(18,19,20) 121.2578 calculate D2E/DX2 analytically ! ! A36 A(18,19,32) 118.6539 calculate D2E/DX2 analytically ! ! A37 A(20,19,32) 120.0869 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 119.6309 calculate D2E/DX2 analytically ! ! A39 A(19,20,31) 122.2193 calculate D2E/DX2 analytically ! ! A40 A(21,20,31) 118.1496 calculate D2E/DX2 analytically ! ! A41 A(20,21,22) 120.5159 calculate D2E/DX2 analytically ! ! A42 A(20,21,26) 115.2889 calculate D2E/DX2 analytically ! ! A43 A(22,21,26) 124.1951 calculate D2E/DX2 analytically ! ! A44 A(21,22,23) 119.4453 calculate D2E/DX2 analytically ! ! A45 A(21,22,25) 120.3728 calculate D2E/DX2 analytically ! ! A46 A(23,22,25) 120.1818 calculate D2E/DX2 analytically ! ! A47 A(18,23,22) 121.3008 calculate D2E/DX2 analytically ! ! A48 A(18,23,24) 119.6827 calculate D2E/DX2 analytically ! ! A49 A(22,23,24) 119.0105 calculate D2E/DX2 analytically ! ! A50 A(21,26,27) 121.6401 calculate D2E/DX2 analytically ! ! A51 A(26,27,28) 110.2006 calculate D2E/DX2 analytically ! ! A52 A(26,27,29) 104.8539 calculate D2E/DX2 analytically ! ! A53 A(26,27,30) 110.2031 calculate D2E/DX2 analytically ! ! A54 A(28,27,29) 110.1632 calculate D2E/DX2 analytically ! ! A55 A(28,27,30) 111.0861 calculate D2E/DX2 analytically ! ! A56 A(29,27,30) 110.1605 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,4) -147.4473 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,17) -16.2049 calculate D2E/DX2 analytically ! ! D3 D(33,1,2,4) 31.4951 calculate D2E/DX2 analytically ! ! D4 D(33,1,2,17) 162.7375 calculate D2E/DX2 analytically ! ! D5 D(2,1,18,19) 179.2914 calculate D2E/DX2 analytically ! ! D6 D(2,1,18,23) -0.4066 calculate D2E/DX2 analytically ! ! D7 D(3,1,18,19) -124.0971 calculate D2E/DX2 analytically ! ! D8 D(3,1,18,23) 56.2049 calculate D2E/DX2 analytically ! ! D9 D(33,1,18,19) 0.3983 calculate D2E/DX2 analytically ! ! D10 D(33,1,18,23) -179.2997 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,5) 169.1596 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,16) -8.5397 calculate D2E/DX2 analytically ! ! D13 D(3,2,4,5) -80.8384 calculate D2E/DX2 analytically ! ! D14 D(3,2,4,16) 101.4623 calculate D2E/DX2 analytically ! ! D15 D(17,2,4,5) 36.648 calculate D2E/DX2 analytically ! ! D16 D(17,2,4,16) -141.0513 calculate D2E/DX2 analytically ! ! D17 D(2,4,5,6) -170.9093 calculate D2E/DX2 analytically ! ! D18 D(2,4,5,10) 8.8143 calculate D2E/DX2 analytically ! ! D19 D(16,4,5,6) 6.6237 calculate D2E/DX2 analytically ! ! D20 D(16,4,5,10) -173.6527 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,7) 179.162 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,15) -0.5677 calculate D2E/DX2 analytically ! ! D23 D(10,5,6,7) -0.5721 calculate D2E/DX2 analytically ! ! D24 D(10,5,6,15) 179.6983 calculate D2E/DX2 analytically ! ! D25 D(4,5,10,9) -179.3419 calculate D2E/DX2 analytically ! ! D26 D(4,5,10,11) 2.9271 calculate D2E/DX2 analytically ! ! D27 D(6,5,10,9) 0.3761 calculate D2E/DX2 analytically ! ! D28 D(6,5,10,11) -177.3549 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) 0.2937 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,14) -179.7292 calculate D2E/DX2 analytically ! ! D31 D(15,6,7,8) -179.983 calculate D2E/DX2 analytically ! ! D32 D(15,6,7,14) -0.0059 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) 0.1837 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,13) 179.9079 calculate D2E/DX2 analytically ! ! D35 D(14,7,8,9) -179.7933 calculate D2E/DX2 analytically ! ! D36 D(14,7,8,13) -0.0691 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,10) -0.3796 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,12) 179.2115 calculate D2E/DX2 analytically ! ! D39 D(13,8,9,10) 179.896 calculate D2E/DX2 analytically ! ! D40 D(13,8,9,12) -0.513 calculate D2E/DX2 analytically ! ! D41 D(8,9,10,5) 0.0964 calculate D2E/DX2 analytically ! ! D42 D(8,9,10,11) 177.873 calculate D2E/DX2 analytically ! ! D43 D(12,9,10,5) -179.4958 calculate D2E/DX2 analytically ! ! D44 D(12,9,10,11) -1.7191 calculate D2E/DX2 analytically ! ! D45 D(1,18,19,20) -179.0134 calculate D2E/DX2 analytically ! ! D46 D(1,18,19,32) 0.5673 calculate D2E/DX2 analytically ! ! D47 D(23,18,19,20) 0.7024 calculate D2E/DX2 analytically ! ! D48 D(23,18,19,32) -179.7169 calculate D2E/DX2 analytically ! ! D49 D(1,18,23,22) 179.3359 calculate D2E/DX2 analytically ! ! D50 D(1,18,23,24) -1.563 calculate D2E/DX2 analytically ! ! D51 D(19,18,23,22) -0.3639 calculate D2E/DX2 analytically ! ! D52 D(19,18,23,24) 178.7373 calculate D2E/DX2 analytically ! ! D53 D(18,19,20,21) -0.5134 calculate D2E/DX2 analytically ! ! D54 D(18,19,20,31) 179.6316 calculate D2E/DX2 analytically ! ! D55 D(32,19,20,21) 179.9119 calculate D2E/DX2 analytically ! ! D56 D(32,19,20,31) 0.0569 calculate D2E/DX2 analytically ! ! D57 D(19,20,21,22) -0.0175 calculate D2E/DX2 analytically ! ! D58 D(19,20,21,26) -179.8915 calculate D2E/DX2 analytically ! ! D59 D(31,20,21,22) 179.8434 calculate D2E/DX2 analytically ! ! D60 D(31,20,21,26) -0.0306 calculate D2E/DX2 analytically ! ! D61 D(20,21,22,23) 0.3486 calculate D2E/DX2 analytically ! ! D62 D(20,21,22,25) -179.5421 calculate D2E/DX2 analytically ! ! D63 D(26,21,22,23) -179.7891 calculate D2E/DX2 analytically ! ! D64 D(26,21,22,25) 0.3202 calculate D2E/DX2 analytically ! ! D65 D(20,21,26,27) 179.912 calculate D2E/DX2 analytically ! ! D66 D(22,21,26,27) 0.0432 calculate D2E/DX2 analytically ! ! D67 D(21,22,23,18) -0.1443 calculate D2E/DX2 analytically ! ! D68 D(21,22,23,24) -179.2514 calculate D2E/DX2 analytically ! ! D69 D(25,22,23,18) 179.7466 calculate D2E/DX2 analytically ! ! D70 D(25,22,23,24) 0.6396 calculate D2E/DX2 analytically ! ! D71 D(21,26,27,28) 61.3974 calculate D2E/DX2 analytically ! ! D72 D(21,26,27,29) 179.9242 calculate D2E/DX2 analytically ! ! D73 D(21,26,27,30) -61.5509 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 0.420566 -0.218961 -0.296974 2 6 0 0.870145 0.239298 1.032503 3 35 0 2.827345 -0.179824 0.924109 4 6 0 0.704593 1.775270 1.199793 5 6 0 0.874596 2.368904 2.539619 6 6 0 0.527740 3.724222 2.695960 7 6 0 0.648435 4.337351 3.937280 8 6 0 1.121431 3.608518 5.033256 9 6 0 1.477756 2.265095 4.885699 10 6 0 1.355178 1.644654 3.646020 11 1 0 1.669628 0.610879 3.542756 12 1 0 1.856684 1.705310 5.735186 13 1 0 1.216849 4.088927 6.002676 14 1 0 0.375576 5.381619 4.054085 15 1 0 0.163200 4.272516 1.833905 16 8 0 0.396143 2.413426 0.206576 17 1 0 0.485577 -0.325315 1.878611 18 6 0 -0.162028 -1.425125 -0.633431 19 6 0 -0.536261 -1.647996 -2.007965 20 6 0 -1.133805 -2.810824 -2.399605 21 6 0 -1.385375 -3.831991 -1.438471 22 6 0 -1.017155 -3.647616 -0.071890 23 6 0 -0.424592 -2.475520 0.312987 24 1 0 -0.136496 -2.347734 1.350926 25 1 0 -1.202765 -4.428362 0.655385 26 8 0 -1.961862 -4.915948 -1.908553 27 6 0 -2.278317 -6.039029 -1.053215 28 1 0 -2.983556 -5.734266 -0.275466 29 1 0 -2.740648 -6.770685 -1.713047 30 1 0 -1.364410 -6.450118 -0.616272 31 1 0 -1.426966 -2.992486 -3.427706 32 1 0 -0.339722 -0.865255 -2.734674 33 1 0 0.570479 0.522483 -1.079008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476358 0.000000 3 Br 2.699104 2.004507 0.000000 4 C 2.509570 1.553899 2.899046 0.000000 5 C 3.866452 2.608954 3.594317 1.475275 0.000000 6 C 4.951549 3.876729 4.865101 2.463373 1.407706 7 C 6.224212 5.028014 5.850787 3.749833 2.424744 8 C 6.599406 5.236489 5.843523 4.269659 2.795674 9 C 5.843653 4.395471 4.846979 3.797843 2.424596 10 C 4.460243 3.006785 3.592324 2.534630 1.406990 11 H 4.122175 2.660568 2.970325 2.788651 2.174629 12 H 6.492474 5.023712 5.257602 4.679957 3.408299 13 H 7.673171 6.296226 6.826988 5.355660 3.881801 14 H 7.092266 5.984816 6.836487 4.610963 3.408676 15 H 4.977977 4.172393 5.267706 2.632763 2.151245 16 O 2.680228 2.373535 3.626368 1.220191 2.382014 17 H 2.179154 1.087465 2.533007 2.218382 2.801265 18 C 1.381104 2.571190 3.593475 3.788703 5.053464 19 C 2.425933 3.845036 4.697493 4.852647 6.229489 20 C 3.681695 5.009832 5.801720 6.112907 7.433653 21 C 4.197430 5.269580 6.055339 6.539861 7.706087 22 C 3.724698 4.459785 5.272360 5.830033 6.826215 23 C 2.485639 3.092617 4.027255 4.486724 5.487643 24 H 2.749103 2.794182 3.696805 4.210633 4.968096 25 H 4.610992 5.121154 5.862088 6.513021 7.353135 26 O 5.507707 6.576217 7.306939 7.845011 8.994488 27 C 6.459803 7.326692 8.019220 8.662394 9.671745 28 H 6.481288 7.228088 8.127569 8.495408 9.405924 29 H 7.411047 8.349595 9.022006 9.663729 10.709213 30 H 6.489638 7.242926 7.698063 8.673861 9.630573 31 H 4.572450 5.967798 6.704367 6.977735 8.345698 32 H 2.634030 4.107972 4.887415 4.852113 6.304960 33 H 1.088022 2.151388 3.098251 2.603919 4.073846 6 7 8 9 10 6 C 0.000000 7 C 1.389737 0.000000 8 C 2.414293 1.398602 0.000000 9 C 2.797594 2.425184 1.397686 0.000000 10 C 2.431433 2.799095 2.415745 1.391681 0.000000 11 H 3.422554 3.883951 3.392337 2.139331 1.085464 12 H 3.883168 3.408808 2.157662 1.085622 2.149373 13 H 3.397388 2.156541 1.086127 2.154547 3.398151 14 H 2.148167 1.085629 2.158463 3.408681 3.884719 15 H 1.084737 2.159593 3.405135 3.882169 3.407379 16 O 2.816476 4.205150 5.025050 4.804797 3.652470 17 H 4.131414 5.099519 5.082434 4.091115 2.785807 18 C 6.170607 7.399620 7.687403 6.838670 5.480799 19 C 7.219400 8.519027 8.941906 8.178701 6.810773 20 C 8.451766 9.717453 10.076778 9.255315 7.911757 21 C 8.823258 9.988655 10.174895 9.239432 7.959668 22 C 8.024443 9.088857 9.126201 8.109403 6.889045 23 C 6.709865 7.791154 7.854084 6.855804 5.590396 24 H 6.254516 7.210805 7.114694 6.031469 4.840631 25 H 8.580397 9.541252 9.442409 8.359612 7.236608 26 O 10.102089 11.252153 11.417615 10.467102 9.213986 27 C 10.828265 11.880243 11.902881 10.878293 9.712059 28 H 10.517678 11.505479 11.503089 10.513358 9.415473 29 H 11.843343 12.915128 12.967502 11.957579 10.784866 30 H 10.865923 11.880903 11.801386 10.691329 9.544036 31 H 9.297007 10.596076 11.029754 10.256329 8.903988 32 H 7.162931 8.518129 9.082420 8.436374 7.062973 33 H 4.950085 6.302573 6.869274 6.279934 4.919442 11 12 13 14 15 11 H 0.000000 12 H 2.457543 0.000000 13 H 4.284043 2.482452 0.000000 14 H 4.969505 4.305233 2.485116 0.000000 15 H 4.312433 4.967739 4.303781 2.490865 0.000000 16 O 4.000130 5.761956 6.088976 4.859415 2.481668 17 H 2.246735 4.569086 6.085080 6.108509 4.609336 18 C 4.994078 7.377948 8.737504 8.282124 6.217446 19 C 6.385842 8.770818 10.007799 9.327131 7.092367 20 C 7.408033 9.773092 11.123419 10.537763 8.353355 21 C 7.340624 9.624656 11.175114 10.870130 8.876348 22 C 6.198326 8.404457 10.086883 10.024492 8.231268 23 C 4.933865 7.216911 8.840749 8.739033 6.942238 24 H 4.101170 6.294575 8.056111 8.204400 6.644606 25 H 6.479314 8.531503 10.343706 10.501335 8.885947 26 O 8.570316 10.809677 12.400787 12.126688 10.146416 27 C 8.996138 11.097541 12.828767 12.789013 10.982915 28 H 8.745960 10.719289 12.391674 12.393210 10.699869 29 H 10.077772 12.184176 13.896954 13.807576 11.956818 30 H 8.738454 10.827163 12.710028 12.838604 11.104586 31 H 8.435668 10.807879 12.085871 11.373301 9.110073 32 H 6.754450 9.119789 10.164060 9.253233 6.893586 33 H 4.751489 7.034675 7.955348 7.070914 4.765887 16 17 18 19 20 16 O 0.000000 17 H 3.210048 0.000000 18 C 3.968834 2.817682 0.000000 19 C 4.718975 4.230734 1.441896 0.000000 20 C 6.035372 5.206082 2.446198 1.364774 0.000000 21 C 6.699644 5.176898 2.817388 2.411462 1.424727 22 C 6.229862 4.135255 2.446638 2.824557 2.476305 23 C 4.958500 2.811221 1.438046 2.466593 2.823751 24 H 4.925636 2.180735 2.188500 3.454214 3.908396 25 H 7.040455 4.602366 3.429813 3.907441 3.457477 26 O 7.984591 6.434787 4.129308 3.566753 2.314812 27 C 8.954541 6.991512 5.093428 4.819489 3.680215 28 H 8.834003 6.777291 5.163124 5.068372 4.059563 29 H 9.893044 8.053032 6.032401 5.584643 4.328256 30 H 9.074086 6.867321 5.166872 5.067840 4.059299 31 H 6.764290 6.239281 3.444512 2.148645 1.084407 32 H 4.465669 4.717527 2.181800 1.086011 2.127929 33 H 2.293204 3.077902 2.127976 2.607455 3.969824 21 22 23 24 25 21 C 0.000000 22 C 1.427278 0.000000 23 C 2.414689 1.368602 0.000000 24 H 3.397565 2.118881 1.084733 0.000000 25 H 2.184774 1.083026 2.129879 2.439205 0.000000 26 O 1.314640 2.423731 3.640623 4.533419 2.718041 27 C 2.411801 2.876176 4.242806 4.898260 2.582707 28 H 2.743248 2.874419 4.184973 4.713756 2.396473 29 H 3.247781 3.926498 5.283690 5.977628 3.668928 30 H 2.744273 2.875927 4.188581 4.712451 2.393896 31 H 2.159527 3.443639 3.907019 4.991628 4.334010 32 H 3.402214 3.910354 3.447955 4.350997 4.993303 33 H 4.787069 4.574341 3.451933 3.826557 5.537453 26 27 28 29 30 26 O 0.000000 27 C 1.446741 0.000000 28 H 2.092959 1.093222 0.000000 29 H 2.021084 1.088324 1.788801 0.000000 30 H 2.092992 1.093224 1.802838 1.788773 0.000000 31 H 2.508714 3.955304 4.458357 4.352081 4.456825 32 H 4.440938 5.775240 6.061751 6.456181 6.060388 33 H 6.056190 7.153304 7.240425 8.034667 7.250868 31 32 33 31 H 0.000000 32 H 2.487470 0.000000 33 H 4.675595 2.344251 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.573714 -0.308385 -0.969420 2 6 0 0.635772 -0.167796 -0.134549 3 35 0 0.852967 -2.050251 0.519085 4 6 0 1.882733 0.205045 -0.983477 5 6 0 3.117875 0.620291 -0.291790 6 6 0 4.160780 1.137082 -1.083568 7 6 0 5.343426 1.562071 -0.490187 8 6 0 5.501233 1.470823 0.896485 9 6 0 4.475307 0.949895 1.689980 10 6 0 3.287200 0.526515 1.101823 11 1 0 2.515674 0.092590 1.730066 12 1 0 4.605466 0.868382 2.764684 13 1 0 6.426433 1.801817 1.359215 14 1 0 6.143295 1.964016 -1.104385 15 1 0 4.019314 1.199410 -2.157234 16 8 0 1.759290 0.175015 -2.197036 17 1 0 0.524350 0.450421 0.753130 18 6 0 -1.882678 -0.024610 -0.632472 19 6 0 -2.907686 -0.227551 -1.626071 20 6 0 -4.216631 0.053351 -1.360805 21 6 0 -4.584833 0.546566 -0.075887 22 6 0 -3.596227 0.748067 0.933656 23 6 0 -2.285138 0.470110 0.656425 24 1 0 -1.541313 0.614158 1.432710 25 1 0 -3.879704 1.116089 1.911994 26 8 0 -5.867085 0.786275 0.087360 27 6 0 -6.392038 1.288360 1.338516 28 1 0 -5.954876 2.263990 1.566930 29 1 0 -7.463065 1.386842 1.172231 30 1 0 -6.199789 0.573220 2.142726 31 1 0 -4.999169 -0.087798 -2.098130 32 1 0 -2.618958 -0.605196 -2.602513 33 1 0 -0.361439 -0.668500 -1.973934 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6115292 0.1241848 0.1198197 Standard basis: 6-31G(d) (6D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1662.8078396552 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.54D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Initial guess from the checkpoint file: "/scratch/webmo-13362/556539/Gau-20852.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3340.02035647 A.U. after 1 cycles NFock= 1 Conv=0.67D-08 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 328 NBasis= 328 NAE= 80 NBE= 80 NFC= 0 NFV= 0 NROrb= 328 NOA= 80 NOB= 80 NVA= 248 NVB= 248 **** Warning!!: The largest alpha MO coefficient is 0.19753549D+02 **** Warning!!: The smallest alpha delta epsilon is 0.82986218D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 34 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 6.80D+02 2.01D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 1.47D+02 1.85D+00. 99 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 1.78D+00 1.52D-01. 99 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 8.04D-03 1.10D-02. 99 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 1.22D-05 3.18D-04. 87 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 1.16D-08 7.40D-06. 18 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 9.35D-12 2.06D-07. 3 vectors produced by pass 7 Test12= 1.98D-14 1.00D-09 XBig12= 7.93D-15 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 603 with 102 vectors. Isotropic polarizability for W= 0.000000 218.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.04935 -62.01061 -56.53157 -56.52721 -56.52681 Alpha occ. eigenvalues -- -19.36387 -19.26539 -10.44768 -10.40840 -10.40375 Alpha occ. eigenvalues -- -10.39956 -10.38505 -10.38098 -10.37601 -10.37264 Alpha occ. eigenvalues -- -10.36478 -10.35485 -10.30968 -10.30664 -10.29796 Alpha occ. eigenvalues -- -10.29752 -10.29444 -10.29112 -8.72080 -6.67550 Alpha occ. eigenvalues -- -6.66162 -6.66053 -2.79084 -2.78728 -2.78640 Alpha occ. eigenvalues -- -2.77534 -2.77533 -1.25110 -1.16820 -1.03567 Alpha occ. eigenvalues -- -0.98685 -0.96233 -0.93411 -0.92924 -0.88355 Alpha occ. eigenvalues -- -0.87065 -0.85162 -0.84400 -0.80526 -0.77797 Alpha occ. eigenvalues -- -0.75199 -0.72645 -0.70874 -0.69933 -0.67905 Alpha occ. eigenvalues -- -0.66185 -0.64775 -0.62927 -0.62415 -0.61153 Alpha occ. eigenvalues -- -0.59863 -0.59436 -0.57985 -0.57214 -0.56576 Alpha occ. eigenvalues -- -0.55433 -0.55190 -0.54685 -0.53220 -0.53175 Alpha occ. eigenvalues -- -0.52584 -0.51708 -0.50999 -0.49244 -0.48700 Alpha occ. eigenvalues -- -0.46227 -0.46014 -0.44771 -0.43303 -0.42867 Alpha occ. eigenvalues -- -0.41910 -0.40159 -0.37866 -0.35949 -0.35523 Alpha virt. eigenvalues -- -0.27224 -0.18918 -0.16628 -0.14718 -0.11098 Alpha virt. eigenvalues -- -0.10404 -0.06668 -0.05057 -0.03902 -0.02844 Alpha virt. eigenvalues -- -0.01923 -0.00251 0.00252 0.01029 0.01942 Alpha virt. eigenvalues -- 0.02760 0.03527 0.03971 0.04912 0.05017 Alpha virt. eigenvalues -- 0.06452 0.06818 0.07006 0.07916 0.10000 Alpha virt. eigenvalues -- 0.10661 0.11977 0.12473 0.14314 0.16521 Alpha virt. eigenvalues -- 0.16934 0.17443 0.20326 0.20746 0.21820 Alpha virt. eigenvalues -- 0.21992 0.24296 0.25433 0.27507 0.29603 Alpha virt. eigenvalues -- 0.31119 0.31237 0.32050 0.33043 0.33352 Alpha virt. eigenvalues -- 0.34446 0.35201 0.36043 0.37353 0.37459 Alpha virt. eigenvalues -- 0.38884 0.39050 0.39751 0.40512 0.41573 Alpha virt. eigenvalues -- 0.42101 0.42743 0.43270 0.43666 0.44025 Alpha virt. eigenvalues -- 0.44670 0.45278 0.45594 0.46365 0.47872 Alpha virt. eigenvalues -- 0.48617 0.49104 0.49406 0.50252 0.51036 Alpha virt. eigenvalues -- 0.51565 0.51789 0.52245 0.53867 0.55696 Alpha virt. eigenvalues -- 0.56775 0.58344 0.58946 0.60194 0.61854 Alpha virt. eigenvalues -- 0.62740 0.64565 0.66032 0.66601 0.68276 Alpha virt. eigenvalues -- 0.69477 0.69703 0.70932 0.71347 0.72458 Alpha virt. eigenvalues -- 0.72744 0.73914 0.74018 0.74992 0.75431 Alpha virt. eigenvalues -- 0.76127 0.76807 0.77882 0.79436 0.79748 Alpha virt. eigenvalues -- 0.80908 0.81700 0.82498 0.84300 0.85342 Alpha virt. eigenvalues -- 0.85679 0.88273 0.88860 0.89656 0.90406 Alpha virt. eigenvalues -- 0.91867 0.93646 0.94659 0.96105 0.97763 Alpha virt. eigenvalues -- 0.99649 1.00463 1.02973 1.04522 1.06678 Alpha virt. eigenvalues -- 1.06958 1.08102 1.11318 1.12527 1.13818 Alpha virt. eigenvalues -- 1.15470 1.17377 1.19797 1.20338 1.22244 Alpha virt. eigenvalues -- 1.24799 1.26030 1.27418 1.27995 1.28536 Alpha virt. eigenvalues -- 1.29344 1.32134 1.32727 1.33790 1.35096 Alpha virt. eigenvalues -- 1.35736 1.37101 1.37799 1.38891 1.39859 Alpha virt. eigenvalues -- 1.41036 1.44197 1.44848 1.52321 1.56707 Alpha virt. eigenvalues -- 1.59360 1.61494 1.62319 1.63894 1.65909 Alpha virt. eigenvalues -- 1.68205 1.69674 1.70458 1.71042 1.71810 Alpha virt. eigenvalues -- 1.72705 1.74083 1.76097 1.78152 1.78964 Alpha virt. eigenvalues -- 1.79690 1.79940 1.82028 1.83006 1.85151 Alpha virt. eigenvalues -- 1.86494 1.87412 1.88217 1.89935 1.92596 Alpha virt. eigenvalues -- 1.93596 1.93808 1.94720 1.95238 1.95950 Alpha virt. eigenvalues -- 1.98291 2.00316 2.03080 2.04268 2.05078 Alpha virt. eigenvalues -- 2.06046 2.07922 2.09273 2.12798 2.14220 Alpha virt. eigenvalues -- 2.15194 2.16136 2.17743 2.18353 2.20271 Alpha virt. eigenvalues -- 2.20460 2.27178 2.29325 2.30679 2.33638 Alpha virt. eigenvalues -- 2.36042 2.38803 2.42413 2.44613 2.47662 Alpha virt. eigenvalues -- 2.48667 2.49737 2.50385 2.53024 2.54224 Alpha virt. eigenvalues -- 2.55965 2.56551 2.58942 2.61141 2.64328 Alpha virt. eigenvalues -- 2.65328 2.67886 2.69763 2.76699 2.77556 Alpha virt. eigenvalues -- 2.81287 2.86500 2.89468 2.92621 3.03713 Alpha virt. eigenvalues -- 3.07950 3.23569 3.31751 3.85830 3.90177 Alpha virt. eigenvalues -- 3.91666 3.95373 3.98174 4.01017 4.02493 Alpha virt. eigenvalues -- 4.03244 4.08838 4.14264 4.18886 4.21448 Alpha virt. eigenvalues -- 4.23605 4.24665 4.35043 4.42622 4.59022 Alpha virt. eigenvalues -- 4.61668 8.52173 73.56910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190586 0.267831 -0.027993 -0.012314 0.006973 -0.000267 2 C 0.267831 5.647015 0.225752 0.148214 -0.110663 0.011424 3 Br -0.027993 0.225752 34.857806 -0.033232 -0.000739 -0.000436 4 C -0.012314 0.148214 -0.033232 4.687688 0.328574 -0.034361 5 C 0.006973 -0.110663 -0.000739 0.328574 4.935005 0.487987 6 C -0.000267 0.011424 -0.000436 -0.034361 0.487987 4.984357 7 C 0.000001 -0.000132 -0.000002 0.006666 -0.018939 0.504965 8 C 0.000000 -0.000015 0.000006 0.000297 -0.034513 -0.032414 9 C -0.000003 -0.000266 0.000087 0.005313 -0.011816 -0.040683 10 C 0.000600 -0.008798 -0.005034 -0.046317 0.496718 -0.071997 11 H 0.000366 0.005615 0.006603 -0.013319 -0.044955 0.005133 12 H -0.000000 0.000015 -0.000011 -0.000146 0.003352 0.000780 13 H -0.000000 -0.000000 0.000000 0.000007 0.000598 0.004294 14 H -0.000000 0.000002 -0.000000 -0.000163 0.003234 -0.036307 15 H -0.000014 0.000762 -0.000027 -0.010282 -0.045224 0.361938 16 O 0.006625 -0.121411 0.000320 0.568258 -0.078842 -0.001343 17 H -0.041447 0.349792 -0.035744 -0.024785 -0.000015 -0.000275 18 C 0.454926 -0.030160 -0.007225 0.003792 0.000014 -0.000002 19 C -0.036443 0.005568 -0.000846 -0.000148 -0.000000 0.000000 20 C 0.007613 -0.000250 0.000023 0.000001 -0.000000 0.000000 21 C 0.000012 0.000010 0.000007 0.000000 0.000000 -0.000000 22 C 0.007875 0.000189 -0.000043 -0.000003 -0.000000 -0.000000 23 C -0.058923 -0.009243 -0.000212 0.000272 -0.000003 0.000000 24 H -0.011327 0.005097 0.000573 0.000154 0.000006 -0.000000 25 H -0.000177 0.000000 -0.000001 -0.000000 -0.000000 0.000000 26 O -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 29 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 31 H -0.000143 0.000002 -0.000000 -0.000000 0.000000 -0.000000 32 H -0.006435 0.000174 -0.000023 0.000000 0.000000 -0.000000 33 H 0.344981 -0.054472 0.002897 -0.004123 0.000980 -0.000028 7 8 9 10 11 12 1 C 0.000001 0.000000 -0.000003 0.000600 0.000366 -0.000000 2 C -0.000132 -0.000015 -0.000266 -0.008798 0.005615 0.000015 3 Br -0.000002 0.000006 0.000087 -0.005034 0.006603 -0.000011 4 C 0.006666 0.000297 0.005313 -0.046317 -0.013319 -0.000146 5 C -0.018939 -0.034513 -0.011816 0.496718 -0.044955 0.003352 6 C 0.504965 -0.032414 -0.040683 -0.071997 0.005133 0.000780 7 C 4.882154 0.532831 -0.025847 -0.040740 0.000257 0.004169 8 C 0.532831 4.838446 0.543986 -0.035997 0.004629 -0.037922 9 C -0.025847 0.543986 4.846643 0.528316 -0.038388 0.362327 10 C -0.040740 -0.035997 0.528316 5.024315 0.349936 -0.037662 11 H 0.000257 0.004629 -0.038388 0.349936 0.588364 -0.005159 12 H 0.004169 -0.037922 0.362327 -0.037662 -0.005159 0.552575 13 H -0.039467 0.363445 -0.039783 0.004838 -0.000167 -0.004908 14 H 0.363741 -0.039264 0.004238 0.000760 0.000016 -0.000154 15 H -0.038782 0.004303 0.000195 0.005294 -0.000133 0.000015 16 O 0.000752 -0.000008 -0.000052 0.003787 0.000010 0.000000 17 H -0.000004 -0.000005 0.000122 0.004424 -0.000174 -0.000002 18 C -0.000000 0.000000 0.000000 -0.000008 -0.000006 -0.000000 19 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 21 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C 0.000000 -0.000000 -0.000000 0.000004 -0.000003 0.000000 24 H 0.000000 0.000000 0.000000 -0.000016 0.000004 -0.000000 25 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 26 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 28 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 30 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000024 -0.000007 -0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 -0.000014 0.006625 -0.041447 0.454926 2 C -0.000000 0.000002 0.000762 -0.121411 0.349792 -0.030160 3 Br 0.000000 -0.000000 -0.000027 0.000320 -0.035744 -0.007225 4 C 0.000007 -0.000163 -0.010282 0.568258 -0.024785 0.003792 5 C 0.000598 0.003234 -0.045224 -0.078842 -0.000015 0.000014 6 C 0.004294 -0.036307 0.361938 -0.001343 -0.000275 -0.000002 7 C -0.039467 0.363741 -0.038782 0.000752 -0.000004 -0.000000 8 C 0.363445 -0.039264 0.004303 -0.000008 -0.000005 0.000000 9 C -0.039783 0.004238 0.000195 -0.000052 0.000122 0.000000 10 C 0.004838 0.000760 0.005294 0.003787 0.004424 -0.000008 11 H -0.000167 0.000016 -0.000133 0.000010 -0.000174 -0.000006 12 H -0.004908 -0.000154 0.000015 0.000000 -0.000002 -0.000000 13 H 0.545947 -0.004840 -0.000141 0.000000 -0.000000 -0.000000 14 H -0.004840 0.543720 -0.004414 -0.000000 0.000000 0.000000 15 H -0.000141 -0.004414 0.531358 0.012640 -0.000024 -0.000000 16 O 0.000000 -0.000000 0.012640 8.023593 0.001790 0.002085 17 H -0.000000 0.000000 -0.000024 0.001790 0.518796 -0.002613 18 C -0.000000 0.000000 -0.000000 0.002085 -0.002613 4.656401 19 C 0.000000 -0.000000 0.000000 -0.000076 0.000054 0.445471 20 C -0.000000 0.000000 0.000000 -0.000000 0.000003 -0.024595 21 C -0.000000 0.000000 -0.000000 0.000000 -0.000004 -0.026049 22 C 0.000000 -0.000000 0.000000 0.000000 0.000081 -0.021007 23 C 0.000000 -0.000000 0.000000 0.000017 0.002584 0.465204 24 H 0.000000 -0.000000 -0.000000 0.000005 0.003445 -0.035501 25 H 0.000000 0.000000 0.000000 -0.000000 0.000004 0.002730 26 O -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000071 27 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000002 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 29 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 30 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000001 31 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.003067 32 H 0.000000 -0.000000 -0.000000 -0.000011 0.000003 -0.041893 33 H 0.000000 -0.000000 -0.000009 0.023655 0.003924 -0.026465 19 20 21 22 23 24 1 C -0.036443 0.007613 0.000012 0.007875 -0.058923 -0.011327 2 C 0.005568 -0.000250 0.000010 0.000189 -0.009243 0.005097 3 Br -0.000846 0.000023 0.000007 -0.000043 -0.000212 0.000573 4 C -0.000148 0.000001 0.000000 -0.000003 0.000272 0.000154 5 C -0.000000 -0.000000 0.000000 -0.000000 -0.000003 0.000006 6 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 9 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 0.000000 -0.000000 -0.000000 0.000004 -0.000016 11 H 0.000000 0.000000 0.000000 -0.000000 -0.000003 0.000004 12 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 13 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 16 O -0.000076 -0.000000 0.000000 0.000000 0.000017 0.000005 17 H 0.000054 0.000003 -0.000004 0.000081 0.002584 0.003445 18 C 0.445471 -0.024595 -0.026049 -0.021007 0.465204 -0.035501 19 C 4.962360 0.526247 -0.016162 -0.033099 -0.050341 0.004748 20 C 0.526247 4.978756 0.493851 -0.066574 -0.030091 0.000131 21 C -0.016162 0.493851 4.479903 0.426756 -0.003977 0.002899 22 C -0.033099 -0.066574 0.426756 5.069896 0.514178 -0.031685 23 C -0.050341 -0.030091 -0.003977 0.514178 4.964656 0.354919 24 H 0.004748 0.000131 0.002899 -0.031685 0.354919 0.519691 25 H 0.000446 0.003344 -0.038165 0.359894 -0.028423 -0.004435 26 O 0.003246 -0.055594 0.327654 -0.055451 0.004117 -0.000050 27 C -0.000141 0.004243 -0.038033 -0.003726 0.000306 -0.000007 28 H 0.000010 -0.000076 -0.004684 0.002739 -0.000070 0.000003 29 H 0.000003 -0.000104 0.002526 0.000156 0.000002 -0.000000 30 H 0.000009 -0.000077 -0.004721 0.002705 -0.000061 0.000001 31 H -0.028999 0.354607 -0.032465 0.005570 0.000019 0.000012 32 H 0.362985 -0.032128 0.003660 -0.000025 0.004715 -0.000108 33 H -0.006505 0.000245 0.000009 -0.000131 0.004684 -0.000009 25 26 27 28 29 30 1 C -0.000177 -0.000001 -0.000000 -0.000000 -0.000000 0.000000 2 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 Br -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 4 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 5 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 6 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 7 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 8 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 14 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 16 O -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 H 0.000004 -0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.002730 0.000071 0.000002 -0.000000 -0.000000 0.000001 19 C 0.000446 0.003246 -0.000141 0.000010 0.000003 0.000009 20 C 0.003344 -0.055594 0.004243 -0.000076 -0.000104 -0.000077 21 C -0.038165 0.327654 -0.038033 -0.004684 0.002526 -0.004721 22 C 0.359894 -0.055451 -0.003726 0.002739 0.000156 0.002705 23 C -0.028423 0.004117 0.000306 -0.000070 0.000002 -0.000061 24 H -0.004435 -0.000050 -0.000007 0.000003 -0.000000 0.000001 25 H 0.506423 -0.006679 0.006774 0.001159 -0.000075 0.001215 26 O -0.006679 8.100510 0.205639 -0.028000 -0.027717 -0.027932 27 C 0.006774 0.205639 4.956214 0.368975 0.387019 0.369011 28 H 0.001159 -0.028000 0.368975 0.520546 -0.024701 -0.034970 29 H -0.000075 -0.027717 0.387019 -0.024701 0.458789 -0.024697 30 H 0.001215 -0.027932 0.369011 -0.034970 -0.024697 0.520024 31 H -0.000099 -0.000100 -0.000171 0.000020 -0.000026 0.000019 32 H 0.000012 -0.000053 0.000002 -0.000000 -0.000000 -0.000000 33 H 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 31 32 33 1 C -0.000143 -0.006435 0.344981 2 C 0.000002 0.000174 -0.054472 3 Br -0.000000 -0.000023 0.002897 4 C -0.000000 0.000000 -0.004123 5 C 0.000000 0.000000 0.000980 6 C -0.000000 -0.000000 -0.000028 7 C 0.000000 0.000000 -0.000000 8 C 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 -0.000024 11 H 0.000000 0.000000 -0.000007 12 H -0.000000 -0.000000 -0.000000 13 H -0.000000 0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 15 H -0.000000 -0.000000 -0.000009 16 O 0.000000 -0.000011 0.023655 17 H 0.000000 0.000003 0.003924 18 C 0.003067 -0.041893 -0.026465 19 C -0.028999 0.362985 -0.006505 20 C 0.354607 -0.032128 0.000245 21 C -0.032465 0.003660 0.000009 22 C 0.005570 -0.000025 -0.000131 23 C 0.000019 0.004715 0.004684 24 H 0.000012 -0.000108 -0.000009 25 H -0.000099 0.000012 0.000002 26 O -0.000100 -0.000053 -0.000000 27 C -0.000171 0.000002 0.000000 28 H 0.000020 -0.000000 -0.000000 29 H -0.000026 -0.000000 0.000000 30 H 0.000019 -0.000000 -0.000000 31 H 0.493152 -0.004727 -0.000011 32 H -0.004727 0.502111 0.005294 33 H -0.000011 0.005294 0.459357 Mulliken charges: 1 1 C -0.092905 2 C -0.332052 3 Br 0.017494 4 C 0.429957 5 C 0.082265 6 C -0.142767 7 C -0.131623 8 C -0.107805 9 C -0.134389 10 C -0.172399 11 H 0.141377 12 H 0.162731 13 H 0.170177 14 H 0.169432 15 H 0.182544 16 O -0.441796 17 H 0.220067 18 C 0.181758 19 C -0.138387 20 C -0.159576 21 C 0.426972 22 C -0.178297 23 C -0.134331 24 H 0.191451 25 H 0.196051 26 O -0.439661 27 C -0.256106 28 H 0.199049 29 H 0.228824 30 H 0.199470 31 H 0.210272 32 H 0.206446 33 H 0.245756 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.152852 2 C -0.111985 3 Br 0.017494 4 C 0.429957 5 C 0.082265 6 C 0.039776 7 C 0.037809 8 C 0.062372 9 C 0.028342 10 C -0.031022 16 O -0.441796 18 C 0.181758 19 C 0.068059 20 C 0.050695 21 C 0.426972 22 C 0.017754 23 C 0.057121 26 O -0.439661 27 C 0.371237 APT charges: 1 1 C 0.754570 2 C 0.026433 3 Br -0.311355 4 C 1.154007 5 C -0.444502 6 C 0.072563 7 C -0.076870 8 C 0.086044 9 C -0.120271 10 C 0.064403 11 H 0.032167 12 H 0.039378 13 H 0.044011 14 H 0.039278 15 H 0.082148 16 O -0.763518 17 H 0.000649 18 C -0.675703 19 C 0.411580 20 C -0.411453 21 C 1.212711 22 C -0.475468 23 C 0.354550 24 H 0.066546 25 H 0.072808 26 O -1.168074 27 C 0.585022 28 H -0.001665 29 H 0.046339 30 H -0.001137 31 H 0.092371 32 H 0.077270 33 H 0.135169 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.889739 2 C 0.027081 3 Br -0.311355 4 C 1.154007 5 C -0.444502 6 C 0.154711 7 C -0.037592 8 C 0.130055 9 C -0.080893 10 C 0.096570 16 O -0.763518 18 C -0.675703 19 C 0.488851 20 C -0.319082 21 C 1.212711 22 C -0.402660 23 C 0.421096 26 O -1.168074 27 C 0.628560 Electronic spatial extent (au): = 8891.2491 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.0990 Y= 3.1346 Z= 2.8901 Tot= 10.0484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1616 YY= -113.8917 ZZ= -105.1184 XY= -3.5273 XZ= -3.2459 YZ= 5.8421 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 60.8956 YY= -34.8345 ZZ= -26.0611 XY= -3.5273 XZ= -3.2459 YZ= 5.8421 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -236.2697 YYY= -69.0101 ZZZ= 23.3817 XYY= -5.9356 XXY= 119.5707 XXZ= 92.7571 XZZ= -34.0508 YZZ= -14.5582 YYZ= 10.3874 XYZ= -28.4354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5803.0492 YYYY= -939.8070 ZZZZ= -921.0652 XXXY= -196.6149 XXXZ= -435.5853 YYYX= -134.6565 YYYZ= -42.7263 ZZZX= 45.6310 ZZZY= -3.8143 XXYY= -1563.9351 XXZZ= -1398.4190 YYZZ= -309.9136 XXYZ= 139.5667 YYXZ= -43.2254 ZZXY= -20.4410 N-N= 1.662807839655D+03 E-N=-1.122204052832D+04 KE= 3.316960928776D+03 Exact polarizability: 360.079 -10.429 121.284 2.200 6.987 175.240 Approx polarizability: 537.017 -39.348 204.942 1.346 8.640 324.425 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.9864 -2.6971 -1.1249 -0.0115 -0.0093 0.0075 Low frequencies --- 18.1914 29.3171 47.4841 Diagonal vibrational polarizability: 116.0183410 102.5040014 10.9624232 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 -- 18.1897 29.3165 47.4832 Red. masses -- 6.3895 5.8614 4.3350 Frc consts -- 0.0012 0.0030 0.0058 IR Inten -- 0.5953 0.8330 0.0725 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.04 -0.03 -0.03 0.07 0.01 0.02 0.04 2 6 0.00 0.11 -0.03 -0.02 0.03 0.06 0.01 -0.01 0.05 3 35 -0.06 0.13 0.04 0.07 0.02 -0.00 -0.03 -0.01 0.07 4 6 0.03 0.04 -0.02 -0.06 0.13 0.04 0.00 -0.02 0.03 5 6 0.05 -0.02 -0.02 -0.02 0.03 0.02 0.02 -0.01 -0.01 6 6 0.11 -0.15 -0.02 -0.03 0.03 0.00 -0.07 0.15 -0.04 7 6 0.13 -0.22 -0.02 0.03 -0.08 -0.03 -0.06 0.17 -0.08 8 6 0.10 -0.17 -0.02 0.09 -0.18 -0.04 0.05 0.02 -0.10 9 6 0.05 -0.05 -0.01 0.10 -0.18 -0.03 0.15 -0.15 -0.08 10 6 0.02 0.02 -0.01 0.05 -0.07 0.00 0.13 -0.15 -0.04 11 1 -0.03 0.12 -0.00 0.05 -0.06 0.01 0.20 -0.28 -0.03 12 1 0.02 -0.01 -0.00 0.14 -0.25 -0.04 0.24 -0.27 -0.10 13 1 0.13 -0.23 -0.02 0.13 -0.27 -0.06 0.07 0.02 -0.13 14 1 0.18 -0.32 -0.03 0.02 -0.08 -0.04 -0.13 0.30 -0.09 15 1 0.13 -0.18 -0.03 -0.08 0.11 0.01 -0.16 0.26 -0.02 16 8 0.04 0.04 -0.02 -0.14 0.28 0.05 -0.03 -0.01 0.03 17 1 0.01 0.15 -0.05 -0.04 -0.00 0.08 0.03 0.00 0.05 18 6 0.00 0.07 -0.04 -0.03 -0.03 0.05 0.01 0.01 0.02 19 6 0.01 0.08 -0.05 -0.02 -0.16 0.06 0.05 0.10 -0.03 20 6 -0.00 0.01 -0.03 -0.03 -0.17 0.03 0.04 0.12 -0.07 21 6 -0.02 -0.08 -0.00 -0.05 -0.03 -0.02 -0.00 0.02 -0.05 22 6 -0.03 -0.08 0.01 -0.06 0.10 -0.04 -0.04 -0.08 0.01 23 6 -0.02 -0.01 -0.01 -0.05 0.10 -0.01 -0.03 -0.08 0.04 24 1 -0.02 -0.02 -0.00 -0.06 0.21 -0.02 -0.06 -0.16 0.09 25 1 -0.04 -0.15 0.03 -0.07 0.20 -0.09 -0.07 -0.16 0.03 26 8 -0.03 -0.16 0.02 -0.05 -0.04 -0.06 -0.00 0.03 -0.08 27 6 -0.06 -0.26 0.05 -0.07 0.10 -0.12 -0.05 -0.08 -0.06 28 1 -0.11 -0.25 0.11 -0.09 0.13 -0.23 -0.05 -0.11 0.05 29 1 -0.06 -0.32 0.06 -0.07 0.06 -0.14 -0.04 -0.05 -0.10 30 1 -0.01 -0.30 0.01 -0.06 0.19 -0.03 -0.10 -0.16 -0.12 31 1 0.00 0.01 -0.03 -0.03 -0.26 0.04 0.07 0.19 -0.11 32 1 0.03 0.14 -0.07 -0.01 -0.25 0.10 0.08 0.17 -0.05 33 1 0.02 0.15 -0.05 -0.03 -0.08 0.09 0.03 0.06 0.03 4 5 6 A A A Frequencies -- 49.6941 70.1516 86.7787 Red. masses -- 4.6357 5.2570 5.9526 Frc consts -- 0.0067 0.0152 0.0264 IR Inten -- 0.6509 0.4215 3.5697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.04 -0.00 -0.05 -0.12 -0.03 -0.10 -0.07 2 6 -0.03 -0.02 0.04 -0.01 0.03 -0.11 -0.04 -0.07 -0.06 3 35 0.09 -0.01 0.01 -0.02 0.09 0.04 0.11 -0.00 0.08 4 6 -0.05 0.04 0.02 0.00 0.03 -0.08 -0.07 -0.01 -0.06 5 6 -0.04 0.02 0.00 -0.01 0.00 -0.04 -0.08 -0.03 -0.03 6 6 0.00 -0.11 -0.03 -0.00 0.07 0.02 -0.07 0.00 0.00 7 6 0.03 -0.14 -0.05 -0.02 0.05 0.08 -0.08 -0.02 0.04 8 6 0.01 -0.03 -0.04 -0.05 -0.06 0.07 -0.10 -0.07 0.04 9 6 -0.04 0.11 -0.01 -0.06 -0.13 0.02 -0.12 -0.09 0.00 10 6 -0.06 0.13 0.01 -0.04 -0.09 -0.04 -0.10 -0.07 -0.03 11 1 -0.09 0.23 0.05 -0.05 -0.14 -0.08 -0.11 -0.09 -0.06 12 1 -0.05 0.19 -0.00 -0.08 -0.21 0.01 -0.14 -0.12 0.00 13 1 0.03 -0.05 -0.06 -0.06 -0.09 0.12 -0.11 -0.08 0.07 14 1 0.06 -0.25 -0.08 -0.01 0.10 0.13 -0.07 0.01 0.07 15 1 0.02 -0.19 -0.03 0.02 0.15 0.02 -0.05 0.04 0.00 16 8 -0.07 0.07 0.02 0.02 0.07 -0.08 -0.08 0.06 -0.06 17 1 -0.05 -0.03 0.04 -0.05 0.09 -0.16 -0.07 -0.03 -0.09 18 6 -0.04 -0.07 0.04 -0.01 -0.14 -0.07 -0.01 0.03 -0.10 19 6 -0.01 0.08 -0.02 -0.04 -0.11 -0.04 -0.04 0.08 -0.09 20 6 0.00 0.15 -0.06 -0.03 -0.07 0.01 -0.02 0.14 -0.07 21 6 -0.03 0.03 -0.02 0.03 -0.06 0.02 0.02 0.11 -0.04 22 6 -0.07 -0.17 0.06 0.06 -0.18 0.02 0.06 0.14 -0.09 23 6 -0.07 -0.22 0.09 0.04 -0.21 -0.03 0.04 0.11 -0.12 24 1 -0.10 -0.37 0.14 0.06 -0.30 -0.03 0.06 0.12 -0.15 25 1 -0.09 -0.29 0.10 0.10 -0.23 0.05 0.10 0.18 -0.09 26 8 -0.01 0.13 -0.07 0.06 0.07 0.05 0.02 0.03 0.04 27 6 -0.04 0.04 -0.05 0.15 0.18 0.04 0.04 -0.20 0.14 28 1 0.05 -0.03 0.10 0.31 0.11 0.02 -0.10 -0.16 0.22 29 1 -0.02 0.18 -0.11 0.16 0.36 0.04 0.01 -0.35 0.24 30 1 -0.18 -0.07 -0.12 0.03 0.16 0.05 0.22 -0.27 0.04 31 1 0.03 0.29 -0.11 -0.05 -0.02 0.03 -0.04 0.16 -0.05 32 1 0.02 0.17 -0.05 -0.08 -0.08 -0.06 -0.07 0.05 -0.09 33 1 -0.02 0.04 0.01 0.01 -0.02 -0.13 -0.05 -0.19 -0.04 7 8 9 A A A Frequencies -- 107.9453 147.7919 154.8078 Red. masses -- 10.0802 5.0888 4.2667 Frc consts -- 0.0692 0.0655 0.0602 IR Inten -- 8.0435 1.2974 10.3834 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.10 -0.05 -0.01 -0.06 -0.02 0.01 -0.06 0.06 2 6 0.01 -0.08 0.03 -0.05 0.01 0.03 0.04 0.03 -0.02 3 35 -0.15 -0.10 0.05 -0.02 0.00 -0.02 -0.03 0.03 -0.03 4 6 -0.03 0.11 0.07 -0.03 0.05 0.08 0.03 0.00 -0.05 5 6 0.01 0.03 0.03 -0.09 0.23 0.09 0.05 -0.04 -0.05 6 6 0.02 -0.05 -0.03 -0.10 0.18 0.04 0.07 -0.02 -0.01 7 6 0.04 -0.04 -0.08 0.01 -0.02 -0.03 0.03 0.02 0.03 8 6 0.04 0.09 -0.07 0.13 -0.18 -0.06 -0.03 0.04 0.04 9 6 0.04 0.18 -0.02 0.10 -0.03 0.00 -0.03 -0.00 0.00 10 6 0.03 0.13 0.03 -0.02 0.19 0.08 0.01 -0.04 -0.05 11 1 0.02 0.20 0.07 -0.04 0.27 0.11 -0.00 -0.07 -0.07 12 1 0.05 0.28 -0.01 0.17 -0.10 -0.01 -0.08 0.00 0.01 13 1 0.05 0.12 -0.11 0.24 -0.40 -0.12 -0.06 0.09 0.08 14 1 0.04 -0.12 -0.13 0.02 -0.10 -0.08 0.04 0.04 0.07 15 1 -0.01 -0.12 -0.03 -0.16 0.23 0.05 0.11 -0.02 -0.02 16 8 -0.14 0.44 0.07 0.08 -0.18 0.08 0.00 0.02 -0.05 17 1 -0.06 -0.10 0.03 -0.11 -0.01 0.03 0.06 0.05 -0.02 18 6 0.07 -0.06 -0.08 -0.03 -0.09 -0.04 0.00 -0.13 0.11 19 6 0.06 -0.04 -0.07 -0.04 -0.09 -0.03 0.01 -0.19 0.12 20 6 0.07 0.01 -0.05 -0.03 -0.01 -0.03 0.03 -0.02 0.04 21 6 0.11 0.01 -0.04 0.01 0.04 -0.04 0.03 0.11 -0.01 22 6 0.13 0.00 -0.06 0.02 0.03 -0.05 0.01 0.07 0.02 23 6 0.11 -0.03 -0.08 0.00 -0.04 -0.06 -0.00 -0.03 0.07 24 1 0.13 -0.03 -0.10 0.01 -0.04 -0.07 -0.01 -0.01 0.08 25 1 0.15 0.02 -0.06 0.05 0.07 -0.06 -0.00 0.17 -0.02 26 8 0.12 0.01 0.01 0.02 0.10 -0.01 0.04 0.23 -0.10 27 6 0.18 -0.07 0.06 0.07 -0.07 0.09 -0.08 -0.19 0.01 28 1 0.17 -0.07 0.09 0.05 -0.08 0.18 -0.17 -0.23 0.36 29 1 0.17 -0.09 0.14 0.06 -0.09 0.16 -0.08 -0.20 -0.04 30 1 0.26 -0.10 0.02 0.15 -0.17 -0.02 -0.09 -0.43 -0.20 31 1 0.06 0.03 -0.04 -0.04 -0.00 -0.02 0.04 -0.03 0.03 32 1 0.04 -0.06 -0.07 -0.07 -0.15 -0.01 0.01 -0.33 0.17 33 1 0.09 -0.12 -0.03 0.03 -0.09 0.00 -0.03 -0.08 0.06 10 11 12 A A A Frequencies -- 172.9542 189.7529 205.4703 Red. masses -- 5.4197 1.1023 7.3120 Frc consts -- 0.0955 0.0234 0.1819 IR Inten -- 6.2919 0.2766 8.8468 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.07 0.00 0.02 -0.00 0.04 0.04 0.10 2 6 0.07 -0.02 -0.00 0.00 -0.00 0.00 -0.04 0.09 0.15 3 35 -0.03 -0.04 0.03 0.00 -0.01 0.00 -0.00 0.10 -0.07 4 6 -0.01 0.05 -0.11 -0.00 -0.00 0.00 -0.11 -0.03 0.11 5 6 -0.07 0.18 -0.13 -0.01 0.01 -0.00 -0.11 -0.10 0.07 6 6 -0.00 0.16 -0.05 -0.01 0.00 -0.00 -0.17 -0.12 -0.01 7 6 0.02 -0.02 0.04 -0.00 -0.00 -0.00 -0.18 -0.05 -0.07 8 6 -0.04 -0.17 0.04 -0.00 -0.01 -0.00 -0.14 -0.00 -0.07 9 6 -0.15 -0.06 -0.03 -0.01 -0.00 -0.00 -0.07 -0.04 -0.00 10 6 -0.16 0.12 -0.12 -0.01 0.00 -0.00 -0.08 -0.09 0.06 11 1 -0.23 0.16 -0.18 -0.01 0.01 -0.00 -0.04 -0.11 0.09 12 1 -0.22 -0.13 -0.03 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 13 1 -0.01 -0.35 0.10 -0.00 -0.01 -0.00 -0.14 0.07 -0.11 14 1 0.10 -0.07 0.11 -0.00 -0.01 -0.00 -0.21 -0.03 -0.10 15 1 0.06 0.22 -0.06 -0.01 0.01 -0.00 -0.24 -0.16 0.00 16 8 -0.06 -0.03 -0.10 -0.01 -0.00 0.00 -0.17 -0.10 0.12 17 1 0.11 -0.01 -0.00 0.00 -0.01 0.00 -0.04 0.08 0.15 18 6 0.08 0.05 0.11 0.01 0.05 -0.01 0.06 0.02 0.07 19 6 0.13 0.06 0.07 0.00 0.00 -0.00 0.15 -0.02 0.01 20 6 0.12 0.03 0.04 -0.00 -0.03 0.01 0.14 -0.03 -0.04 21 6 0.09 -0.02 0.04 0.00 -0.02 0.00 0.13 -0.04 -0.05 22 6 0.05 0.00 0.08 0.00 0.00 -0.00 0.07 -0.01 0.00 23 6 0.06 0.03 0.11 0.01 0.05 -0.02 0.07 0.01 0.06 24 1 0.05 0.03 0.12 0.01 0.08 -0.03 0.06 0.01 0.07 25 1 0.00 -0.02 0.07 -0.00 -0.03 0.01 0.02 -0.02 -0.01 26 8 0.07 -0.09 -0.03 0.00 -0.00 -0.00 0.14 -0.04 -0.06 27 6 -0.05 0.01 -0.12 0.00 -0.01 0.00 0.22 -0.04 -0.03 28 1 -0.12 0.06 -0.20 0.41 -0.27 0.32 0.24 -0.04 -0.07 29 1 -0.04 -0.08 -0.21 0.08 0.52 -0.18 0.21 -0.04 0.05 30 1 -0.06 0.11 -0.03 -0.47 -0.29 -0.13 0.28 -0.04 -0.04 31 1 0.14 0.04 0.02 -0.01 -0.06 0.02 0.16 -0.03 -0.06 32 1 0.18 0.10 0.07 0.00 -0.01 0.00 0.22 -0.02 0.03 33 1 -0.00 -0.00 0.06 0.00 -0.00 0.00 0.11 0.04 0.12 13 14 15 A A A Frequencies -- 249.5182 262.6152 322.9346 Red. masses -- 3.7033 4.6810 5.9809 Frc consts -- 0.1358 0.1902 0.3675 IR Inten -- 12.9640 12.7188 7.0278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.11 0.02 0.21 -0.09 -0.03 0.06 -0.03 2 6 0.03 0.03 0.07 -0.00 -0.01 -0.01 0.05 -0.04 -0.17 3 35 0.00 -0.02 0.01 0.02 -0.04 0.03 0.00 -0.01 0.02 4 6 0.01 0.02 -0.03 -0.00 -0.01 0.01 0.07 -0.02 -0.09 5 6 0.05 0.03 -0.09 -0.03 -0.00 0.02 -0.07 -0.05 0.11 6 6 0.10 0.03 -0.03 -0.05 -0.00 -0.00 -0.16 -0.03 0.04 7 6 0.07 0.02 0.04 -0.04 -0.01 -0.02 -0.13 -0.03 -0.08 8 6 0.01 0.01 0.05 -0.03 -0.02 -0.03 -0.05 -0.05 -0.10 9 6 -0.03 -0.01 -0.01 -0.02 -0.00 -0.01 -0.01 0.02 0.00 10 6 0.00 0.01 -0.08 -0.03 0.00 0.01 -0.06 0.00 0.11 11 1 -0.02 -0.01 -0.13 -0.03 0.01 0.02 -0.04 0.03 0.17 12 1 -0.09 -0.03 -0.01 -0.00 0.00 -0.01 0.08 0.07 -0.00 13 1 -0.02 0.01 0.10 -0.01 -0.04 -0.04 -0.00 -0.09 -0.16 14 1 0.11 0.02 0.09 -0.04 -0.02 -0.03 -0.17 -0.04 -0.14 15 1 0.16 0.05 -0.04 -0.07 -0.01 -0.00 -0.28 -0.05 0.05 16 8 -0.06 -0.03 -0.02 0.02 0.02 0.00 0.32 0.15 -0.12 17 1 0.08 0.00 0.10 0.03 -0.04 0.01 0.12 -0.01 -0.17 18 6 -0.03 0.04 0.06 0.03 0.21 -0.08 -0.00 -0.01 0.15 19 6 0.01 -0.00 0.01 -0.00 0.02 -0.02 0.05 0.01 0.10 20 6 -0.03 -0.05 -0.09 -0.03 -0.24 0.08 0.03 0.00 -0.02 21 6 -0.09 -0.03 -0.12 0.01 -0.08 0.04 -0.03 0.02 -0.06 22 6 -0.14 -0.02 -0.07 -0.00 -0.16 0.06 -0.08 0.09 -0.02 23 6 -0.12 0.03 0.03 0.02 0.05 -0.02 -0.06 -0.01 0.15 24 1 -0.17 0.07 0.07 0.05 0.13 -0.06 -0.13 -0.03 0.21 25 1 -0.19 -0.02 -0.09 -0.01 -0.22 0.08 -0.14 0.14 -0.06 26 8 -0.07 0.03 -0.04 0.05 0.24 -0.08 -0.05 -0.05 -0.05 27 6 0.25 -0.00 0.12 -0.02 -0.04 -0.00 0.12 -0.02 0.01 28 1 0.35 -0.03 0.04 -0.31 0.08 0.05 0.23 -0.06 -0.03 29 1 0.21 0.06 0.40 -0.07 -0.36 0.07 0.11 0.08 0.14 30 1 0.42 -0.04 0.04 0.25 -0.04 -0.08 0.16 -0.04 -0.03 31 1 0.03 -0.09 -0.15 -0.07 -0.39 0.15 0.09 -0.03 -0.08 32 1 0.09 -0.01 0.03 -0.00 0.02 -0.02 0.13 0.00 0.13 33 1 -0.00 0.09 0.10 0.04 0.31 -0.12 -0.17 0.19 -0.11 16 17 18 A A A Frequencies -- 353.8973 408.0910 409.6679 Red. masses -- 3.1098 4.8099 3.1631 Frc consts -- 0.2295 0.4720 0.3128 IR Inten -- 11.5111 7.8899 1.8970 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.23 -0.06 0.13 0.05 0.08 0.06 0.02 0.03 2 6 -0.01 0.05 0.04 0.09 0.11 0.12 0.05 0.02 0.05 3 35 0.01 -0.03 0.01 -0.00 -0.02 0.00 -0.00 0.00 -0.00 4 6 -0.01 0.02 0.03 0.07 0.10 0.07 0.04 -0.01 0.02 5 6 0.01 0.01 -0.02 0.01 0.08 -0.01 0.01 -0.01 -0.00 6 6 0.01 -0.00 -0.03 0.03 -0.12 -0.10 -0.09 0.19 -0.01 7 6 0.00 -0.00 -0.01 -0.08 0.05 -0.06 0.05 -0.18 -0.04 8 6 -0.03 0.00 -0.00 -0.15 0.01 -0.05 -0.04 -0.03 -0.02 9 6 -0.03 -0.02 -0.01 -0.06 -0.16 -0.04 -0.11 0.17 0.02 10 6 -0.01 -0.01 -0.03 -0.11 0.04 -0.02 0.04 -0.18 -0.03 11 1 -0.02 -0.02 -0.05 -0.18 0.10 -0.07 0.14 -0.42 -0.08 12 1 -0.03 -0.03 -0.01 0.03 -0.29 -0.06 -0.18 0.36 0.04 13 1 -0.04 0.01 0.01 -0.19 0.07 -0.03 -0.03 -0.05 -0.02 14 1 0.02 -0.00 0.01 -0.06 0.11 0.00 0.14 -0.36 -0.05 15 1 0.02 -0.01 -0.03 0.04 -0.31 -0.11 -0.21 0.42 0.02 16 8 -0.03 -0.02 0.03 0.16 0.04 0.07 0.04 0.01 0.03 17 1 0.02 -0.01 0.08 0.10 0.06 0.15 0.08 0.02 0.05 18 6 -0.02 -0.09 -0.01 0.06 -0.05 -0.05 0.03 -0.02 -0.02 19 6 -0.02 0.00 -0.04 0.02 -0.12 -0.00 0.01 -0.04 -0.00 20 6 -0.02 -0.06 0.02 0.03 0.10 -0.06 0.01 0.03 -0.02 21 6 0.03 0.08 -0.02 -0.05 0.00 -0.02 -0.03 0.00 -0.01 22 6 0.05 0.20 -0.07 -0.01 -0.11 -0.05 -0.01 -0.03 -0.03 23 6 -0.01 -0.19 0.03 0.01 0.04 -0.11 0.00 0.01 -0.04 24 1 -0.02 -0.39 0.07 0.01 0.19 -0.13 -0.00 0.05 -0.05 25 1 0.09 0.34 -0.11 0.02 -0.15 -0.03 0.01 -0.04 -0.02 26 8 0.01 -0.05 0.03 -0.06 0.02 0.08 -0.03 0.01 0.04 27 6 -0.03 -0.01 0.00 -0.11 0.05 0.09 -0.05 0.02 0.04 28 1 0.01 -0.03 0.03 -0.12 0.06 0.07 -0.06 0.03 0.04 29 1 -0.01 0.05 -0.06 -0.10 0.03 0.03 -0.05 0.02 0.02 30 1 -0.11 -0.02 0.01 -0.13 0.08 0.12 -0.06 0.03 0.05 31 1 -0.05 -0.13 0.07 0.07 0.16 -0.13 0.03 0.04 -0.05 32 1 -0.02 0.05 -0.06 -0.03 -0.24 0.03 -0.01 -0.07 0.00 33 1 0.14 0.63 -0.18 0.25 0.03 0.11 0.11 0.02 0.04 19 20 21 A A A Frequencies -- 425.6895 434.0106 479.0610 Red. masses -- 4.2420 3.6277 5.0128 Frc consts -- 0.4529 0.4026 0.6778 IR Inten -- 23.4014 3.7841 0.6127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.14 -0.07 -0.02 -0.16 0.05 -0.08 -0.05 0.12 2 6 -0.11 0.09 -0.05 -0.03 -0.00 0.02 -0.05 0.05 0.12 3 35 0.01 -0.04 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.06 0.11 -0.00 -0.02 0.13 0.02 0.07 -0.01 0.09 5 6 -0.06 0.13 0.01 -0.06 0.19 0.01 0.13 -0.12 -0.06 6 6 0.02 -0.01 0.01 0.02 -0.03 -0.03 0.04 0.04 -0.10 7 6 0.06 -0.09 -0.00 0.05 -0.12 -0.03 -0.01 0.08 -0.03 8 6 -0.02 0.12 0.02 -0.09 0.15 0.00 -0.04 -0.13 -0.04 9 6 0.03 -0.03 -0.01 0.01 -0.09 -0.02 -0.11 0.04 -0.02 10 6 0.05 -0.08 -0.02 0.02 -0.09 -0.03 -0.05 0.00 -0.07 11 1 0.11 -0.22 -0.04 0.07 -0.25 -0.07 -0.14 0.09 -0.13 12 1 0.05 -0.10 -0.02 0.06 -0.20 -0.04 -0.17 0.16 -0.01 13 1 -0.08 0.25 0.04 -0.17 0.33 0.04 -0.02 -0.24 -0.00 14 1 0.11 -0.23 -0.02 0.13 -0.28 -0.03 -0.02 0.23 0.06 15 1 0.05 -0.05 0.00 0.06 -0.14 -0.04 -0.01 0.15 -0.08 16 8 0.03 -0.04 -0.01 0.11 -0.01 0.01 0.17 0.07 0.10 17 1 -0.12 0.02 -0.00 -0.10 -0.01 0.01 -0.04 0.03 0.13 18 6 -0.10 -0.01 0.02 0.00 0.03 -0.00 -0.13 -0.01 -0.06 19 6 -0.09 -0.16 0.04 0.02 0.16 -0.05 -0.13 0.04 -0.09 20 6 -0.01 0.16 -0.03 -0.02 -0.14 0.06 -0.08 0.01 0.09 21 6 0.08 0.02 0.03 -0.00 -0.03 0.02 0.06 -0.01 0.11 22 6 0.01 -0.06 0.12 0.01 0.08 -0.02 0.01 0.05 0.13 23 6 0.01 0.10 0.01 -0.01 -0.05 0.03 -0.04 0.00 -0.03 24 1 0.09 0.25 -0.09 -0.03 -0.21 0.08 0.06 -0.05 -0.13 25 1 -0.01 -0.12 0.13 0.01 0.12 -0.03 0.08 0.08 0.14 26 8 0.07 -0.06 -0.05 0.00 0.03 -0.02 0.06 -0.02 -0.09 27 6 0.09 -0.04 -0.10 0.01 -0.01 -0.01 0.12 -0.06 -0.13 28 1 0.11 -0.04 -0.14 0.00 -0.01 0.03 0.14 -0.07 -0.12 29 1 0.09 -0.03 -0.08 0.01 -0.01 0.01 0.11 -0.04 -0.05 30 1 0.09 -0.01 -0.07 0.03 -0.04 -0.04 0.15 -0.07 -0.15 31 1 -0.07 0.29 0.01 -0.03 -0.21 0.08 -0.22 0.09 0.22 32 1 -0.11 -0.37 0.12 0.05 0.37 -0.12 -0.19 0.13 -0.14 33 1 -0.11 0.22 -0.10 -0.04 -0.30 0.10 -0.00 -0.15 0.17 22 23 24 A A A Frequencies -- 519.4853 522.6640 539.0150 Red. masses -- 2.8057 3.8044 4.5619 Frc consts -- 0.4461 0.6123 0.7809 IR Inten -- 11.3921 2.9492 124.6672 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.08 -0.04 -0.01 0.20 0.15 0.02 0.07 2 6 -0.00 -0.09 -0.02 0.01 0.18 0.05 0.17 0.07 0.04 3 35 0.00 0.01 -0.00 -0.00 -0.03 0.00 -0.00 -0.01 0.00 4 6 0.02 -0.02 0.07 -0.02 0.05 -0.13 0.03 0.00 -0.11 5 6 0.03 0.03 -0.01 -0.04 -0.05 0.02 -0.06 0.03 0.04 6 6 0.02 0.01 -0.04 -0.04 -0.02 0.07 -0.06 -0.02 0.07 7 6 0.01 -0.00 -0.01 -0.02 0.00 0.02 -0.03 -0.04 0.01 8 6 -0.03 -0.00 -0.00 0.05 -0.00 0.00 0.01 0.04 -0.00 9 6 -0.02 -0.02 -0.00 0.03 0.03 0.01 0.05 -0.01 0.03 10 6 -0.01 -0.00 -0.02 0.01 -0.00 0.04 0.00 0.01 0.08 11 1 -0.03 -0.01 -0.06 0.05 0.02 0.11 0.06 -0.03 0.13 12 1 -0.02 -0.03 -0.00 0.03 0.06 0.01 0.10 -0.05 0.02 13 1 -0.04 0.00 0.01 0.07 -0.01 -0.02 0.02 0.06 -0.04 14 1 0.04 -0.01 0.02 -0.07 0.02 -0.03 -0.04 -0.10 -0.05 15 1 0.02 -0.00 -0.04 -0.05 0.01 0.07 -0.06 -0.08 0.06 16 8 -0.00 0.01 0.08 0.02 -0.00 -0.14 -0.09 -0.02 -0.12 17 1 -0.10 -0.06 -0.05 0.18 0.18 0.07 0.31 0.09 0.04 18 6 0.07 0.19 -0.06 -0.06 0.15 -0.06 0.06 -0.05 -0.10 19 6 -0.01 -0.06 0.08 -0.02 -0.05 -0.09 -0.03 0.00 -0.02 20 6 0.00 0.03 0.05 -0.02 -0.05 -0.08 0.01 0.06 0.20 21 6 -0.01 0.20 -0.05 0.09 0.11 -0.07 -0.08 0.05 0.14 22 6 -0.00 0.00 0.01 0.01 0.01 -0.01 -0.00 0.03 0.08 23 6 0.00 -0.06 0.03 -0.03 -0.05 -0.00 -0.03 -0.05 -0.14 24 1 -0.08 -0.46 0.18 -0.03 -0.44 0.06 0.02 -0.06 -0.18 25 1 -0.02 -0.39 0.15 -0.09 -0.28 0.07 0.23 0.04 0.15 26 8 -0.07 -0.07 -0.03 0.10 -0.03 0.09 -0.16 -0.02 -0.14 27 6 0.03 -0.01 -0.02 -0.04 0.01 0.02 0.08 -0.04 -0.07 28 1 0.09 -0.03 -0.08 -0.11 0.04 0.04 0.22 -0.08 -0.13 29 1 0.01 0.03 0.08 -0.02 -0.05 -0.14 0.05 0.07 0.21 30 1 0.07 0.00 -0.01 -0.12 0.05 0.08 0.22 -0.07 -0.14 31 1 -0.02 -0.30 0.14 -0.10 -0.25 0.05 -0.04 0.11 0.24 32 1 -0.10 -0.41 0.19 0.00 -0.25 -0.01 -0.24 0.04 -0.09 33 1 -0.03 -0.18 -0.04 -0.01 -0.28 0.31 0.26 0.00 0.10 25 26 27 A A A Frequencies -- 568.3835 628.0234 629.4981 Red. masses -- 5.3527 6.5789 6.5719 Frc consts -- 1.0188 1.5288 1.5344 IR Inten -- 12.2627 4.7094 7.8813 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.15 -0.02 -0.00 -0.05 -0.02 -0.01 -0.04 2 6 -0.15 0.40 -0.11 -0.09 -0.05 -0.01 -0.06 -0.01 -0.04 3 35 0.01 -0.06 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.05 0.20 0.03 -0.05 0.00 0.02 -0.03 -0.00 0.01 5 6 0.06 -0.12 -0.01 -0.06 -0.05 0.06 0.03 0.02 -0.11 6 6 0.02 -0.02 -0.01 0.08 0.01 0.19 -0.09 -0.02 -0.23 7 6 -0.02 0.06 -0.00 0.20 0.09 -0.05 -0.23 -0.10 0.09 8 6 0.02 -0.08 -0.02 0.07 0.03 -0.07 -0.03 -0.03 0.11 9 6 -0.03 0.06 0.01 -0.08 -0.00 -0.24 0.10 0.02 0.24 10 6 0.01 -0.05 0.00 -0.17 -0.08 0.01 0.22 0.09 -0.09 11 1 -0.05 0.06 0.00 -0.10 -0.03 0.12 0.13 0.09 -0.21 12 1 -0.08 0.23 0.03 -0.04 0.05 -0.24 -0.04 -0.02 0.26 13 1 0.03 -0.09 -0.01 -0.03 -0.04 0.19 0.09 0.06 -0.17 14 1 -0.08 0.22 0.02 0.11 0.10 -0.15 -0.17 -0.07 0.20 15 1 -0.06 0.12 0.01 0.02 0.00 0.20 0.04 0.05 -0.24 16 8 -0.01 -0.06 0.02 0.03 0.00 0.02 0.03 0.01 0.00 17 1 -0.40 0.33 -0.10 -0.18 -0.07 -0.01 -0.10 -0.01 -0.05 18 6 0.09 -0.01 0.02 -0.01 -0.02 -0.07 -0.02 -0.01 -0.06 19 6 0.08 0.06 0.10 0.21 -0.09 -0.16 0.17 -0.07 -0.14 20 6 0.05 -0.01 0.07 0.27 -0.01 0.07 0.22 -0.01 0.05 21 6 -0.06 -0.01 0.00 0.02 0.03 0.07 0.02 0.02 0.06 22 6 0.03 -0.00 -0.05 -0.16 0.07 0.15 -0.14 0.06 0.13 23 6 0.06 -0.00 0.01 -0.22 0.00 -0.08 -0.19 0.01 -0.06 24 1 -0.03 -0.06 0.11 -0.17 -0.00 -0.12 -0.15 -0.01 -0.10 25 1 0.07 -0.02 -0.02 -0.07 0.06 0.17 -0.08 0.05 0.15 26 8 -0.10 0.01 -0.04 -0.00 0.01 0.02 0.01 0.01 0.02 27 6 -0.01 0.01 0.02 -0.02 0.03 0.07 -0.02 0.02 0.06 28 1 0.05 -0.01 -0.01 -0.03 0.03 0.06 -0.03 0.03 0.06 29 1 -0.02 0.04 0.13 -0.02 0.02 0.05 -0.02 0.01 0.03 30 1 0.06 -0.02 -0.02 -0.03 0.02 0.07 -0.03 0.02 0.06 31 1 0.15 -0.03 -0.03 0.25 -0.01 0.10 0.20 -0.01 0.08 32 1 0.07 0.16 0.06 0.16 -0.11 -0.16 0.13 -0.08 -0.15 33 1 0.00 -0.31 -0.07 -0.02 0.06 -0.07 -0.04 -0.00 -0.05 28 29 30 A A A Frequencies -- 664.0001 695.1893 727.0372 Red. masses -- 6.2530 2.3837 2.1531 Frc consts -- 1.6243 0.6787 0.6705 IR Inten -- 18.3845 14.4958 29.8123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.01 2 6 0.16 0.10 -0.19 -0.02 0.05 -0.00 0.01 -0.14 0.04 3 35 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 4 6 0.20 -0.01 0.01 0.01 -0.06 0.01 -0.05 0.20 -0.05 5 6 0.18 0.08 0.12 0.04 -0.14 -0.02 0.03 0.01 0.02 6 6 0.07 0.08 -0.08 -0.05 0.11 0.02 0.04 -0.03 -0.03 7 6 0.09 0.03 -0.15 0.06 -0.15 -0.00 0.02 0.00 -0.04 8 6 -0.21 -0.03 -0.11 -0.03 0.10 0.02 -0.02 -0.08 -0.03 9 6 -0.03 -0.06 0.16 0.06 -0.15 -0.04 0.01 -0.02 0.06 10 6 -0.06 -0.01 0.22 -0.04 0.12 -0.01 0.03 -0.08 0.06 11 1 -0.13 -0.08 0.08 -0.20 0.48 0.05 -0.16 0.31 0.10 12 1 0.26 -0.03 0.13 -0.05 0.04 -0.01 -0.11 0.47 0.11 13 1 -0.20 -0.05 -0.11 -0.21 0.53 0.07 -0.18 0.32 -0.00 14 1 0.24 -0.03 0.01 -0.03 0.03 0.00 -0.12 0.42 0.05 15 1 -0.13 -0.07 -0.07 -0.17 0.47 0.05 -0.12 0.24 0.01 16 8 -0.19 -0.04 0.04 0.01 0.02 0.01 0.00 -0.05 -0.05 17 1 0.11 0.13 -0.22 -0.02 0.07 -0.02 -0.05 -0.24 0.10 18 6 -0.05 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 19 6 -0.02 -0.01 -0.07 0.00 -0.00 0.00 0.00 0.01 -0.00 20 6 -0.02 -0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 0.05 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 22 6 -0.10 0.05 0.07 0.00 0.00 -0.00 0.00 -0.02 0.00 23 6 -0.12 0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.01 24 1 -0.11 -0.05 0.04 -0.00 -0.02 0.01 0.01 0.08 -0.03 25 1 -0.19 0.03 0.05 0.00 -0.00 -0.00 0.01 0.00 -0.00 26 8 0.10 0.01 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.06 0.02 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.01 29 1 0.03 -0.05 -0.13 -0.00 0.00 0.00 -0.00 0.00 0.00 30 1 -0.05 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 1 -0.07 0.05 0.00 0.01 0.01 -0.01 -0.01 -0.07 0.03 32 1 0.00 0.07 -0.09 0.01 0.02 -0.00 -0.01 -0.06 0.02 33 1 -0.19 -0.27 -0.01 0.00 -0.04 0.01 0.02 0.18 -0.05 31 32 33 A A A Frequencies -- 742.2753 760.5980 795.4669 Red. masses -- 4.2140 4.4078 2.5796 Frc consts -- 1.3680 1.5024 0.9617 IR Inten -- 1.4584 2.3314 20.9554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 0.14 -0.04 -0.09 -0.05 0.05 0.03 2 6 -0.01 0.03 -0.01 0.19 0.04 -0.09 0.07 0.03 -0.09 3 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.01 -0.03 0.00 0.02 0.06 0.08 0.03 -0.09 0.04 5 6 0.01 -0.01 -0.00 -0.08 0.04 -0.02 -0.05 0.12 0.01 6 6 -0.00 0.01 -0.00 -0.05 -0.08 0.07 0.01 -0.05 0.01 7 6 0.00 -0.00 -0.00 -0.09 -0.04 0.08 -0.01 -0.01 0.02 8 6 -0.01 0.01 0.00 0.11 -0.02 0.04 0.04 -0.06 0.00 9 6 0.00 -0.00 0.00 -0.01 0.01 -0.13 -0.00 -0.01 -0.04 10 6 -0.01 0.02 0.00 0.02 -0.04 -0.12 0.02 -0.05 -0.04 11 1 0.02 -0.05 -0.01 -0.01 0.16 -0.02 -0.05 0.13 -0.00 12 1 0.04 -0.09 -0.01 -0.28 0.25 -0.08 -0.20 0.35 0.01 13 1 0.02 -0.06 -0.01 0.01 0.23 0.07 -0.11 0.28 0.05 14 1 0.04 -0.08 -0.01 -0.28 0.19 -0.02 -0.16 0.29 0.03 15 1 0.01 -0.03 -0.01 -0.03 0.07 0.08 -0.01 0.01 0.01 16 8 -0.00 0.01 0.00 -0.01 -0.02 0.09 -0.02 0.02 0.06 17 1 0.00 0.02 -0.00 0.12 0.04 -0.10 0.20 0.09 -0.11 18 6 -0.04 -0.27 0.09 0.08 -0.03 -0.00 -0.06 -0.02 0.02 19 6 0.02 0.15 -0.05 -0.08 0.04 0.05 0.01 -0.07 -0.10 20 6 -0.01 -0.12 0.04 -0.10 0.00 0.01 0.01 -0.06 -0.06 21 6 0.04 0.31 -0.10 0.03 0.01 -0.01 -0.00 0.00 0.00 22 6 -0.02 -0.14 0.04 -0.15 0.02 -0.00 0.08 0.04 0.06 23 6 0.03 0.16 -0.06 -0.15 0.03 -0.01 0.10 0.06 0.05 24 1 0.03 0.20 -0.07 -0.26 0.02 0.10 0.17 -0.26 0.05 25 1 -0.06 -0.49 0.16 -0.25 -0.04 -0.01 0.05 -0.24 0.17 26 8 -0.01 -0.05 0.02 0.15 0.01 0.09 -0.09 -0.01 -0.06 27 6 -0.00 -0.00 0.00 0.06 -0.04 -0.08 -0.04 0.03 0.06 28 1 0.01 -0.00 -0.04 -0.06 0.00 -0.01 0.03 0.00 0.02 29 1 -0.00 -0.00 0.00 0.08 -0.10 -0.24 -0.06 0.05 0.17 30 1 -0.01 0.02 0.03 -0.06 0.00 -0.01 0.04 -0.00 0.01 31 1 -0.07 -0.49 0.17 -0.13 0.05 0.04 0.01 0.20 -0.11 32 1 0.02 0.12 -0.04 -0.16 0.11 0.00 0.13 0.19 -0.17 33 1 0.04 0.27 -0.09 0.10 -0.14 -0.06 -0.16 -0.16 0.09 34 35 36 A A A Frequencies -- 813.9709 824.8978 860.7708 Red. masses -- 1.4370 4.0852 1.2572 Frc consts -- 0.5610 1.6378 0.5488 IR Inten -- 2.3976 0.9627 1.4651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.03 -0.01 -0.03 0.01 -0.00 -0.00 2 6 0.02 0.04 -0.04 0.15 -0.07 -0.06 0.00 0.00 0.00 3 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 0.02 -0.03 0.02 -0.01 0.27 0.03 -0.00 0.00 -0.00 5 6 -0.01 0.03 0.00 0.08 -0.18 -0.02 0.00 -0.01 -0.00 6 6 -0.00 -0.01 0.00 -0.05 0.01 0.04 -0.03 0.07 0.01 7 6 -0.01 -0.01 0.01 -0.06 -0.02 0.04 -0.03 0.06 0.01 8 6 0.01 -0.01 0.00 0.00 0.09 0.02 -0.01 0.02 0.00 9 6 -0.00 -0.00 -0.02 -0.02 0.03 -0.05 0.02 -0.05 -0.01 10 6 0.00 -0.01 -0.01 -0.03 0.06 -0.03 0.04 -0.08 -0.01 11 1 -0.00 0.01 -0.01 0.06 -0.09 -0.03 -0.22 0.52 0.09 12 1 -0.05 0.08 -0.00 0.12 -0.47 -0.11 -0.14 0.33 0.04 13 1 -0.02 0.07 0.02 0.19 -0.35 -0.04 0.05 -0.12 -0.01 14 1 -0.05 0.07 0.00 0.02 -0.34 -0.06 0.21 -0.50 -0.06 15 1 -0.00 -0.00 0.01 -0.07 0.08 0.05 0.17 -0.43 -0.05 16 8 -0.01 0.01 0.02 -0.01 -0.07 0.04 0.00 -0.00 -0.00 17 1 0.05 0.07 -0.05 0.07 -0.24 0.05 -0.02 0.02 -0.01 18 6 -0.01 0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 19 6 0.01 0.06 -0.06 -0.02 -0.05 -0.14 -0.00 0.00 -0.01 20 6 0.00 0.04 -0.04 -0.05 -0.04 -0.12 -0.00 0.00 -0.01 21 6 0.01 0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.00 22 6 0.01 -0.06 0.05 0.03 0.05 0.14 -0.00 0.00 0.01 23 6 0.01 -0.08 0.05 0.06 0.04 0.13 0.00 0.00 0.01 24 1 0.11 0.43 -0.14 0.14 -0.00 0.08 0.00 -0.01 0.01 25 1 0.08 0.54 -0.15 -0.05 0.03 0.14 -0.01 -0.01 0.01 26 8 -0.02 -0.01 -0.01 -0.06 -0.01 -0.05 -0.00 0.00 -0.00 27 6 -0.01 0.01 0.02 -0.03 0.02 0.05 -0.00 0.00 0.00 28 1 0.02 -0.00 -0.00 0.03 0.00 0.01 0.00 0.00 0.00 29 1 -0.01 0.04 0.03 -0.04 0.05 0.13 -0.00 0.00 0.00 30 1 0.00 0.01 0.01 0.03 -0.00 0.01 0.00 0.00 0.00 31 1 -0.08 -0.45 0.14 -0.13 0.02 -0.06 -0.01 -0.02 0.01 32 1 -0.03 -0.39 0.10 0.05 -0.03 -0.13 -0.00 -0.02 0.00 33 1 -0.02 -0.02 0.01 -0.02 -0.04 -0.03 0.01 0.01 -0.00 37 38 39 A A A Frequencies -- 865.9428 875.4373 955.4938 Red. masses -- 1.7445 4.0358 1.3958 Frc consts -- 0.7707 1.8224 0.7508 IR Inten -- 47.6020 9.5848 2.5799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 0.16 -0.09 -0.14 0.01 0.01 0.01 2 6 0.01 -0.02 -0.02 -0.11 0.04 0.19 0.01 0.01 -0.01 3 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 0.02 0.01 -0.01 -0.11 -0.06 -0.04 -0.04 0.01 5 6 0.01 -0.01 -0.00 -0.04 0.04 -0.00 -0.04 0.03 -0.00 6 6 -0.00 0.00 0.00 0.02 0.00 -0.01 0.03 -0.05 -0.02 7 6 -0.00 0.00 0.00 0.03 0.01 -0.02 0.04 -0.02 -0.01 8 6 -0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.04 0.07 0.01 9 6 -0.00 -0.00 -0.00 0.01 -0.01 0.05 -0.02 0.06 0.02 10 6 0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.05 -0.10 -0.01 11 1 -0.01 0.03 0.00 0.02 -0.06 0.02 -0.23 0.58 0.12 12 1 -0.01 0.00 -0.00 0.03 0.10 0.06 0.17 -0.38 -0.03 13 1 0.01 -0.03 -0.00 -0.06 0.11 -0.01 0.15 -0.42 -0.04 14 1 0.01 -0.04 -0.00 0.01 0.11 0.02 -0.03 0.18 0.03 15 1 0.00 -0.02 -0.00 0.04 -0.03 -0.02 -0.12 0.36 0.03 16 8 0.00 -0.00 0.01 0.02 0.03 -0.09 0.01 0.01 0.00 17 1 0.03 -0.04 0.00 -0.27 0.18 0.08 0.04 0.08 -0.06 18 6 -0.01 0.07 -0.02 0.12 0.00 -0.05 0.01 -0.00 0.00 19 6 -0.00 -0.07 0.04 -0.05 -0.06 -0.07 -0.00 -0.00 -0.00 20 6 0.00 -0.09 0.05 -0.11 -0.07 -0.11 -0.01 0.00 -0.00 21 6 0.02 0.15 -0.05 0.02 0.04 -0.03 -0.00 0.00 0.00 22 6 -0.00 -0.09 -0.00 -0.06 0.04 0.18 -0.00 -0.00 0.01 23 6 -0.01 -0.07 -0.01 0.01 0.05 0.18 -0.00 0.00 0.00 24 1 0.05 0.31 -0.13 -0.04 0.17 0.22 -0.00 -0.01 0.01 25 1 0.09 0.42 -0.17 -0.20 0.17 0.10 -0.00 0.02 -0.00 26 8 -0.00 -0.03 0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.00 27 6 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 -0.00 -0.00 28 1 0.00 -0.01 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 29 1 0.00 0.02 -0.01 -0.01 0.02 0.03 0.00 -0.00 -0.00 30 1 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 31 1 0.10 0.51 -0.17 -0.13 0.26 -0.15 -0.01 -0.01 0.00 32 1 0.06 0.46 -0.14 -0.02 0.14 -0.15 -0.00 0.00 -0.01 33 1 -0.10 -0.21 0.09 0.48 0.08 -0.14 0.02 -0.02 0.02 40 41 42 A A A Frequencies -- 972.2378 982.3422 983.7754 Red. masses -- 1.4820 2.2215 1.8967 Frc consts -- 0.8254 1.2631 1.0815 IR Inten -- 47.6470 62.8980 27.7052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.15 0.07 -0.04 -0.02 -0.03 -0.03 0.01 -0.03 2 6 0.01 0.04 -0.06 -0.05 -0.01 0.07 -0.04 -0.00 0.06 3 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.01 -0.00 0.01 0.20 0.02 -0.05 0.15 0.01 -0.04 5 6 0.01 0.01 0.01 0.08 0.05 0.03 0.06 0.05 0.02 6 6 -0.00 -0.00 -0.00 -0.03 -0.00 0.04 -0.02 -0.00 0.03 7 6 -0.01 -0.01 0.00 -0.08 -0.07 0.05 -0.06 -0.05 0.04 8 6 0.00 0.00 0.00 0.02 0.01 -0.00 0.01 0.01 -0.00 9 6 -0.00 0.00 -0.01 -0.02 0.03 -0.07 -0.02 0.02 -0.06 10 6 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 0.00 -0.03 -0.01 11 1 -0.01 0.02 -0.00 -0.09 0.13 -0.02 -0.08 0.13 -0.01 12 1 -0.01 -0.01 -0.01 0.02 -0.12 -0.09 0.03 -0.11 -0.07 13 1 0.01 -0.01 0.00 0.05 0.00 -0.05 0.04 -0.01 -0.04 14 1 -0.01 0.00 0.00 -0.20 0.07 -0.00 -0.16 0.07 0.00 15 1 -0.01 0.01 -0.00 -0.02 -0.08 0.04 -0.01 -0.06 0.03 16 8 -0.01 -0.00 0.02 -0.04 -0.00 -0.02 -0.03 -0.00 -0.02 17 1 0.02 0.06 -0.07 -0.27 -0.05 0.08 -0.20 -0.05 0.08 18 6 -0.01 0.07 -0.01 -0.03 -0.00 0.00 -0.02 0.01 -0.00 19 6 0.01 0.02 -0.01 0.00 -0.01 0.02 0.00 0.02 -0.00 20 6 -0.01 -0.06 0.02 0.02 0.01 0.00 0.01 -0.02 0.02 21 6 0.00 0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.00 22 6 0.01 0.00 -0.00 -0.01 -0.09 0.03 0.02 0.08 -0.05 23 6 -0.00 -0.01 -0.01 0.01 0.10 -0.04 -0.01 -0.10 0.04 24 1 0.03 0.03 -0.05 -0.07 -0.59 0.16 0.07 0.63 -0.18 25 1 0.02 -0.06 0.03 0.08 0.51 -0.18 -0.09 -0.55 0.16 26 8 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.01 27 6 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.00 0.01 28 1 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 0.00 -0.00 29 1 -0.00 -0.00 0.01 -0.00 0.02 0.00 -0.01 -0.01 0.01 30 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.02 31 1 0.06 0.40 -0.14 0.03 -0.05 0.01 0.02 0.09 -0.01 32 1 -0.01 -0.25 0.10 0.04 0.02 0.02 -0.00 -0.05 0.02 33 1 0.12 0.78 -0.23 -0.03 0.10 -0.07 -0.06 -0.12 0.01 43 44 45 A A A Frequencies -- 993.1436 999.9174 1010.4355 Red. masses -- 1.4034 2.7877 1.3667 Frc consts -- 0.8155 1.6422 0.8221 IR Inten -- 4.2315 4.0601 10.3310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.07 0.03 2 6 -0.01 0.00 0.02 -0.01 -0.00 0.01 -0.00 0.01 -0.02 3 35 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.04 -0.01 -0.01 0.01 0.00 -0.00 0.01 -0.00 0.00 5 6 0.00 0.04 0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.10 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 7 6 -0.04 0.04 0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.01 8 6 -0.02 0.07 0.01 0.00 0.00 0.00 0.01 0.01 0.00 9 6 0.04 -0.08 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.01 10 6 -0.02 0.03 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 11 1 0.06 -0.18 -0.03 0.00 -0.00 0.00 -0.01 0.00 0.01 12 1 -0.19 0.48 0.04 -0.00 0.01 -0.00 -0.00 0.00 -0.01 13 1 0.17 -0.38 -0.06 0.00 -0.00 -0.00 0.01 -0.01 0.00 14 1 0.09 -0.30 -0.03 -0.00 -0.00 0.00 -0.01 0.01 0.01 15 1 -0.22 0.57 0.06 -0.00 0.01 -0.00 0.00 -0.00 -0.01 16 8 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 17 1 -0.04 -0.00 0.01 -0.00 -0.01 0.01 -0.01 0.02 -0.03 18 6 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.04 -0.01 19 6 0.00 0.00 0.00 0.02 0.06 0.19 -0.02 -0.12 0.04 20 6 0.00 -0.00 0.00 -0.07 -0.05 -0.18 0.01 0.08 -0.03 21 6 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 22 6 0.00 -0.00 -0.00 0.04 0.07 0.19 0.00 0.01 -0.00 23 6 0.00 0.00 0.00 -0.07 -0.06 -0.17 -0.00 -0.01 0.00 24 1 -0.00 0.00 0.00 0.16 -0.08 -0.40 0.02 0.13 -0.05 25 1 -0.01 -0.00 -0.00 0.35 0.00 0.32 -0.00 -0.08 0.03 26 8 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 -0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 -0.00 -0.00 29 1 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 30 1 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 31 1 0.01 0.00 0.00 0.19 -0.18 -0.44 -0.07 -0.50 0.17 32 1 0.00 -0.00 0.00 0.29 0.06 0.27 0.10 0.67 -0.23 33 1 -0.00 -0.00 -0.01 -0.03 -0.07 0.01 0.06 0.34 -0.10 46 47 48 A A A Frequencies -- 1016.6252 1017.6134 1024.0997 Red. masses -- 7.1049 6.2128 1.3179 Frc consts -- 4.3264 3.7906 0.8144 IR Inten -- 75.1085 17.5441 1.6793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 2 6 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.01 3 35 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.03 0.00 -0.00 0.03 0.00 -0.01 -0.01 0.01 0.00 5 6 0.02 0.01 0.01 0.01 0.01 0.00 -0.00 -0.01 -0.00 6 6 -0.02 0.03 -0.22 0.02 -0.04 0.35 -0.02 0.06 0.01 7 6 -0.03 -0.03 0.03 0.02 0.01 -0.03 0.05 -0.09 -0.02 8 6 0.16 0.07 0.09 -0.26 -0.09 -0.14 -0.04 0.09 0.01 9 6 0.00 0.01 -0.06 -0.00 -0.01 0.05 0.02 -0.05 0.00 10 6 -0.15 -0.08 0.13 0.24 0.13 -0.21 -0.00 0.02 -0.00 11 1 -0.12 -0.06 0.20 0.17 0.08 -0.34 0.05 -0.13 -0.03 12 1 0.02 0.03 -0.05 -0.05 0.01 0.04 -0.14 0.32 0.05 13 1 0.19 0.03 0.09 -0.25 -0.12 -0.17 0.21 -0.51 -0.05 14 1 -0.03 0.03 0.07 -0.03 -0.01 -0.09 -0.22 0.55 0.05 15 1 0.05 0.00 -0.24 -0.06 -0.02 0.38 0.13 -0.37 -0.04 16 8 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 17 1 -0.07 -0.04 -0.00 -0.05 -0.03 0.02 0.02 -0.02 0.01 18 6 -0.00 -0.00 0.02 -0.01 0.01 0.00 0.00 -0.00 0.00 19 6 0.09 -0.04 -0.12 0.05 -0.04 -0.06 -0.00 0.00 0.00 20 6 0.00 -0.03 -0.05 0.01 -0.00 -0.03 -0.00 -0.00 0.00 21 6 -0.18 0.05 0.06 -0.10 0.03 0.03 0.00 -0.00 -0.00 22 6 0.02 0.00 0.01 0.01 0.00 0.01 -0.00 -0.00 0.00 23 6 0.08 0.01 0.05 0.04 0.00 0.03 -0.00 0.00 -0.00 24 1 0.09 0.00 0.05 0.06 0.02 0.01 -0.00 -0.01 0.00 25 1 0.15 -0.00 0.06 0.09 -0.01 0.04 -0.00 0.00 -0.00 26 8 -0.13 0.13 0.32 -0.07 0.07 0.18 0.00 -0.00 -0.00 27 6 0.13 -0.13 -0.34 0.07 -0.07 -0.19 -0.00 0.00 0.00 28 1 0.08 -0.13 -0.20 0.04 -0.07 -0.11 -0.00 0.00 0.00 29 1 0.09 -0.05 -0.11 0.05 -0.03 -0.06 -0.00 0.00 0.00 30 1 0.09 -0.04 -0.23 0.05 -0.02 -0.13 -0.00 0.00 0.00 31 1 0.14 -0.05 -0.21 0.09 -0.10 -0.11 -0.00 0.01 0.00 32 1 0.20 -0.12 -0.07 0.13 0.03 -0.06 -0.01 -0.01 0.00 33 1 -0.04 -0.07 0.05 -0.03 0.06 -0.02 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1057.6177 1123.2202 1125.1027 Red. masses -- 2.1193 1.8875 1.7771 Frc consts -- 1.3967 1.4030 1.3254 IR Inten -- 1.4273 2.3817 9.5001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 0.07 0.04 0.10 -0.06 -0.02 -0.08 2 6 0.00 -0.00 0.01 -0.07 -0.01 -0.10 0.08 -0.01 0.10 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 0.05 0.01 -0.01 0.01 -0.02 0.00 -0.03 0.02 0.01 5 6 0.00 0.01 -0.00 -0.00 0.01 -0.04 -0.01 -0.01 -0.06 6 6 -0.07 -0.04 0.03 0.05 0.02 0.06 0.05 0.02 0.06 7 6 0.07 0.05 -0.15 -0.05 -0.02 0.02 -0.04 -0.02 0.01 8 6 0.14 0.05 0.07 0.02 0.02 -0.06 0.03 0.02 -0.06 9 6 -0.05 -0.04 0.16 0.02 0.00 0.06 0.02 -0.00 0.08 10 6 -0.03 -0.01 -0.07 -0.08 -0.03 -0.01 -0.08 -0.04 0.00 11 1 -0.23 -0.02 -0.33 -0.25 -0.06 -0.23 -0.21 -0.06 -0.16 12 1 -0.40 -0.21 0.20 0.18 0.06 0.05 0.17 0.06 0.07 13 1 0.15 0.05 0.07 0.15 0.11 -0.38 0.16 0.11 -0.39 14 1 -0.14 -0.03 -0.48 -0.15 -0.05 -0.13 -0.15 -0.04 -0.15 15 1 -0.42 -0.13 0.07 0.39 0.15 0.03 0.40 0.14 0.02 16 8 -0.01 -0.00 0.00 -0.00 0.00 0.02 0.01 -0.00 0.01 17 1 -0.09 -0.02 0.01 -0.32 -0.23 0.01 0.23 0.44 -0.18 18 6 -0.01 0.00 0.00 0.08 0.00 0.05 -0.07 0.00 -0.04 19 6 0.00 -0.00 -0.00 0.00 -0.01 -0.04 -0.00 0.01 0.03 20 6 0.00 0.00 0.00 -0.05 -0.00 -0.03 0.04 0.00 0.02 21 6 -0.00 0.00 0.00 0.01 0.01 0.03 -0.01 -0.01 -0.02 22 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 23 6 0.00 -0.00 -0.00 -0.03 -0.01 -0.04 0.02 0.00 0.02 24 1 0.00 0.00 -0.00 -0.19 0.05 0.11 0.16 -0.04 -0.10 25 1 0.01 -0.00 0.00 0.21 -0.01 0.05 -0.15 0.00 -0.04 26 8 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.01 27 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 28 1 0.00 -0.00 -0.00 0.03 -0.02 -0.01 -0.02 0.01 0.01 29 1 -0.00 0.00 0.00 -0.02 0.02 0.05 0.02 -0.02 -0.04 30 1 0.00 0.00 -0.00 0.04 -0.01 -0.02 -0.03 0.00 0.01 31 1 0.00 -0.00 0.00 -0.25 0.09 0.15 0.19 -0.07 -0.11 32 1 0.01 0.00 0.00 0.09 -0.03 -0.02 -0.06 0.02 0.01 33 1 -0.03 0.02 -0.01 -0.04 -0.02 0.10 -0.02 0.02 -0.09 52 53 54 A A A Frequencies -- 1147.7197 1171.2086 1176.3486 Red. masses -- 1.2282 1.2618 1.6933 Frc consts -- 0.9532 1.0198 1.3806 IR Inten -- 19.8466 0.8786 55.7342 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.00 -0.00 0.00 -0.06 -0.05 -0.12 2 6 -0.00 -0.07 0.04 -0.00 -0.00 -0.00 0.09 0.06 0.09 3 35 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.01 0.03 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 5 6 0.03 -0.00 0.02 0.00 0.00 0.00 -0.06 -0.02 -0.04 6 6 -0.01 -0.00 -0.01 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 0.02 0.01 -0.01 8 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 6 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 10 6 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 11 1 0.02 -0.03 -0.03 -0.00 -0.00 -0.00 0.08 0.03 0.14 12 1 -0.02 0.01 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 0.02 13 1 -0.03 -0.02 0.08 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.02 0.01 0.04 -0.00 -0.00 -0.00 0.01 0.01 -0.02 15 1 -0.13 -0.06 0.00 -0.00 -0.00 0.00 0.11 0.04 -0.02 16 8 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 17 1 -0.14 0.71 -0.50 0.00 0.00 -0.00 0.11 -0.21 0.28 18 6 0.03 0.01 0.05 -0.00 -0.00 0.00 -0.05 0.03 0.05 19 6 0.01 -0.01 -0.03 0.00 0.00 -0.00 0.05 -0.01 -0.01 20 6 -0.03 -0.00 -0.02 0.00 0.00 -0.00 -0.03 -0.00 -0.02 21 6 0.01 0.01 0.03 -0.00 -0.00 0.00 0.03 0.01 0.03 22 6 0.01 -0.01 -0.02 -0.00 -0.00 0.00 0.02 -0.02 -0.04 23 6 -0.02 -0.00 -0.03 -0.00 -0.00 0.00 -0.04 -0.00 -0.03 24 1 -0.13 0.05 0.06 0.00 0.01 -0.00 -0.17 0.04 0.08 25 1 0.19 -0.02 0.03 -0.00 -0.01 0.00 0.23 -0.02 0.01 26 8 0.00 -0.00 -0.00 -0.01 -0.06 0.02 -0.00 0.00 0.01 27 6 -0.01 0.00 -0.00 0.02 0.13 -0.04 -0.03 -0.00 -0.02 28 1 0.04 -0.02 -0.02 -0.21 0.08 0.63 0.10 -0.06 -0.04 29 1 -0.02 0.02 0.06 -0.04 -0.27 0.09 -0.06 0.07 0.18 30 1 0.04 -0.00 -0.02 0.17 -0.37 -0.53 0.10 -0.01 -0.06 31 1 -0.19 0.08 0.14 -0.00 -0.01 0.00 -0.36 0.15 0.30 32 1 0.15 -0.02 0.01 -0.00 -0.01 0.00 0.55 -0.02 0.14 33 1 -0.14 0.02 -0.02 0.00 0.00 -0.00 -0.11 0.01 -0.15 55 56 57 A A A Frequencies -- 1201.4063 1211.5622 1215.3811 Red. masses -- 1.1052 1.3068 1.2226 Frc consts -- 0.9399 1.1302 1.0640 IR Inten -- 2.4903 35.5262 164.8110 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 0.01 -0.03 -0.01 -0.02 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 0.02 0.04 3 35 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 5 6 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.03 -0.01 -0.02 6 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.03 -0.01 -0.05 -0.00 -0.00 0.00 0.01 0.00 -0.00 8 6 -0.02 -0.02 0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 0.03 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 10 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 11 1 -0.03 -0.01 -0.05 -0.03 -0.00 -0.03 0.05 0.01 0.08 12 1 0.37 0.15 -0.03 0.03 0.01 -0.00 -0.02 -0.01 0.01 13 1 -0.24 -0.17 0.60 -0.00 -0.00 0.01 -0.00 0.00 -0.00 14 1 -0.31 -0.07 -0.46 0.00 -0.00 0.01 0.02 0.01 0.01 15 1 0.25 0.10 -0.03 -0.03 -0.01 0.00 0.05 0.02 -0.01 16 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 17 1 -0.04 0.00 -0.01 0.02 -0.00 0.00 -0.10 -0.03 0.06 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 0.01 0.02 19 6 -0.00 0.00 -0.00 -0.03 0.01 0.01 -0.04 -0.01 -0.03 20 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.01 21 6 -0.00 -0.00 -0.00 0.04 -0.00 0.01 -0.04 0.01 0.02 22 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.05 -0.01 -0.00 23 6 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.03 0.01 0.01 24 1 0.01 -0.00 -0.01 -0.08 0.03 0.07 -0.35 0.14 0.30 25 1 -0.01 0.00 -0.00 -0.06 -0.00 -0.03 0.53 -0.02 0.14 26 8 -0.00 0.00 -0.00 0.05 0.00 0.03 0.02 -0.01 -0.02 27 6 0.00 -0.00 0.00 -0.12 0.00 -0.05 0.02 0.01 0.02 28 1 -0.01 0.00 0.00 0.35 -0.19 -0.15 -0.05 0.03 0.01 29 1 0.00 -0.00 -0.01 -0.21 0.24 0.60 0.04 -0.06 -0.17 30 1 -0.01 0.00 0.00 0.37 -0.03 -0.20 -0.05 -0.01 0.03 31 1 0.01 -0.00 -0.01 0.19 -0.08 -0.16 0.27 -0.13 -0.25 32 1 -0.01 0.00 -0.00 -0.25 0.02 -0.06 -0.37 0.00 -0.14 33 1 -0.01 0.00 -0.00 -0.01 0.01 0.00 -0.27 0.05 -0.08 58 59 60 A A A Frequencies -- 1221.4973 1240.8751 1287.5394 Red. masses -- 1.1683 1.6745 1.6957 Frc consts -- 1.0271 1.5191 1.6562 IR Inten -- 57.7782 170.7591 190.7701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.03 -0.01 -0.03 0.01 0.02 0.02 2 6 0.02 0.01 0.01 -0.06 -0.01 -0.02 -0.03 -0.04 -0.06 3 35 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.03 -0.01 0.00 -0.10 -0.02 0.01 0.11 0.04 -0.01 5 6 0.03 0.01 0.00 0.16 0.05 0.07 -0.10 -0.04 -0.05 6 6 -0.03 -0.02 0.01 0.04 0.01 0.01 -0.03 -0.01 -0.00 7 6 0.01 0.00 0.04 -0.05 -0.02 0.01 0.03 0.01 -0.01 8 6 0.01 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 9 6 0.05 0.02 0.00 -0.03 -0.01 -0.04 0.02 0.00 0.03 10 6 -0.05 -0.02 -0.05 0.01 0.00 0.02 -0.01 -0.00 -0.01 11 1 -0.33 -0.06 -0.42 -0.06 0.01 -0.08 0.06 0.00 0.08 12 1 0.54 0.22 -0.04 -0.21 -0.09 -0.03 0.11 0.04 0.02 13 1 -0.01 -0.01 0.07 0.02 0.01 -0.03 -0.01 -0.01 0.02 14 1 0.16 0.04 0.26 -0.22 -0.07 -0.23 0.11 0.03 0.10 15 1 -0.43 -0.17 0.05 0.00 0.00 0.02 0.04 0.01 -0.01 16 8 0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.01 -0.00 0.03 17 1 0.10 -0.08 0.08 0.64 0.00 0.06 -0.04 0.10 -0.15 18 6 -0.01 0.00 -0.00 0.00 -0.01 -0.03 -0.11 -0.02 -0.08 19 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.02 20 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 21 6 -0.01 0.00 0.00 -0.02 0.01 0.01 -0.00 0.01 0.02 22 6 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.03 -0.01 -0.02 23 6 -0.01 0.00 0.00 -0.02 0.01 0.02 -0.01 0.02 0.04 24 1 -0.05 0.02 0.04 -0.24 0.09 0.22 -0.24 0.11 0.25 25 1 0.08 -0.00 0.02 0.29 -0.01 0.07 0.16 -0.01 0.02 26 8 0.00 -0.00 -0.00 0.02 -0.00 -0.01 0.01 -0.00 -0.01 27 6 0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 28 1 -0.01 0.01 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.00 29 1 0.01 -0.01 -0.04 0.00 -0.01 -0.04 -0.00 -0.00 -0.01 30 1 -0.02 -0.00 0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.00 31 1 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.16 -0.07 -0.12 32 1 0.04 -0.00 0.01 0.12 -0.01 0.04 0.34 -0.00 0.14 33 1 0.01 -0.00 -0.02 0.37 -0.06 0.06 0.69 -0.08 0.19 61 62 63 A A A Frequencies -- 1337.4099 1357.0837 1366.4764 Red. masses -- 1.7276 1.8190 2.0074 Frc consts -- 1.8207 1.9737 2.2084 IR Inten -- 30.7362 9.0712 22.6321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.00 -0.00 -0.01 -0.03 -0.01 -0.00 2 6 -0.12 -0.02 -0.01 0.02 -0.00 0.01 -0.08 -0.00 0.02 3 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.11 0.05 -0.02 0.02 0.01 -0.00 0.08 0.04 -0.02 5 6 -0.05 -0.01 -0.09 -0.06 -0.05 0.18 -0.07 -0.04 0.08 6 6 -0.02 -0.01 0.01 0.02 0.01 -0.02 0.02 0.01 -0.01 7 6 0.02 0.01 0.01 -0.04 -0.01 -0.08 -0.02 -0.00 -0.07 8 6 0.00 0.00 -0.00 -0.01 -0.01 0.03 -0.01 -0.01 0.04 9 6 -0.01 -0.01 0.03 0.08 0.04 -0.02 0.07 0.03 0.00 10 6 -0.02 -0.01 -0.01 0.00 0.00 -0.04 -0.03 -0.01 -0.05 11 1 0.13 0.04 0.21 -0.26 -0.05 -0.40 -0.07 0.00 -0.10 12 1 0.17 0.07 0.02 -0.29 -0.12 0.00 -0.09 -0.04 0.02 13 1 0.01 0.00 -0.01 -0.04 -0.03 0.10 -0.00 -0.00 0.02 14 1 0.01 0.01 -0.01 0.21 0.06 0.29 0.15 0.04 0.18 15 1 -0.08 -0.03 0.01 0.38 0.16 -0.06 0.18 0.07 -0.03 16 8 -0.01 -0.00 0.05 -0.01 -0.00 -0.02 -0.01 -0.01 0.02 17 1 0.60 0.07 0.02 -0.07 -0.00 -0.00 0.54 0.05 0.06 18 6 0.07 0.01 0.06 -0.03 0.01 0.02 0.10 -0.01 -0.00 19 6 0.03 -0.00 0.00 0.02 0.00 0.02 -0.02 -0.01 -0.02 20 6 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.03 -0.01 -0.04 21 6 -0.03 -0.02 -0.08 -0.02 -0.03 -0.09 0.03 0.04 0.14 22 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 23 6 -0.02 0.01 0.01 -0.03 0.01 0.03 0.04 -0.02 -0.06 24 1 0.18 -0.08 -0.18 0.15 -0.06 -0.13 -0.22 0.08 0.17 25 1 0.28 -0.00 0.10 0.31 -0.01 0.10 -0.43 0.02 -0.14 26 8 0.01 0.00 0.02 0.01 0.01 0.02 -0.01 -0.01 -0.02 27 6 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.02 -0.00 0.01 28 1 0.03 -0.02 -0.01 0.03 -0.02 0.00 -0.05 0.03 -0.00 29 1 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 -0.01 30 1 0.04 0.00 -0.02 0.04 0.01 -0.01 -0.06 -0.02 0.01 31 1 -0.24 0.11 0.23 -0.14 0.08 0.17 0.13 -0.09 -0.20 32 1 -0.40 0.01 -0.13 -0.20 0.01 -0.05 0.16 -0.01 0.03 33 1 0.07 -0.01 0.00 0.17 -0.02 0.02 -0.31 0.04 -0.07 64 65 66 A A A Frequencies -- 1378.2775 1378.8864 1411.2760 Red. masses -- 2.5845 2.4219 2.8292 Frc consts -- 2.8927 2.7131 3.3200 IR Inten -- 96.2532 108.3834 432.7228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.03 -0.01 -0.02 0.03 -0.02 -0.07 2 6 0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 3 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.01 5 6 -0.01 -0.01 0.04 -0.01 -0.01 0.04 0.00 0.00 0.00 6 6 0.13 0.05 0.00 0.14 0.06 0.00 0.01 0.00 -0.00 7 6 -0.05 -0.01 -0.05 -0.05 -0.02 -0.06 -0.00 -0.00 0.00 8 6 -0.05 -0.03 0.11 -0.05 -0.04 0.12 -0.00 -0.00 0.00 9 6 0.07 0.03 -0.00 0.08 0.03 -0.01 -0.00 0.00 -0.00 10 6 -0.08 -0.02 -0.09 -0.08 -0.02 -0.10 0.00 0.00 0.00 11 1 0.21 0.03 0.31 0.22 0.03 0.33 -0.01 -0.00 -0.01 12 1 0.08 0.03 -0.01 0.08 0.03 -0.01 0.00 0.00 -0.00 13 1 0.10 0.07 -0.26 0.10 0.08 -0.28 0.00 0.00 -0.01 14 1 -0.10 -0.03 -0.12 -0.10 -0.03 -0.13 -0.01 -0.00 -0.01 15 1 -0.33 -0.14 0.05 -0.35 -0.15 0.06 -0.02 -0.01 0.00 16 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 17 1 -0.06 0.01 -0.02 -0.13 -0.02 -0.01 -0.04 -0.00 -0.01 18 6 -0.02 -0.03 -0.09 -0.01 0.03 0.07 -0.06 0.09 0.24 19 6 0.04 0.02 0.07 -0.03 -0.02 -0.06 -0.07 -0.01 -0.05 20 6 0.02 -0.01 -0.01 -0.01 0.01 0.02 0.04 -0.03 -0.06 21 6 0.13 -0.05 -0.10 -0.12 0.04 0.06 0.18 0.02 0.12 22 6 0.08 0.01 0.06 -0.07 -0.01 -0.05 -0.01 -0.02 -0.07 23 6 -0.03 0.00 -0.01 0.02 0.01 0.03 -0.04 -0.02 -0.06 24 1 -0.34 0.13 0.26 0.34 -0.13 -0.26 0.09 -0.08 -0.20 25 1 -0.10 0.02 0.00 0.18 -0.02 0.03 0.03 -0.03 -0.07 26 8 -0.10 0.03 0.04 0.09 -0.02 -0.03 -0.09 0.01 -0.01 27 6 0.03 -0.02 -0.05 -0.03 0.02 0.04 0.05 -0.02 -0.04 28 1 -0.16 0.03 0.13 0.15 -0.04 -0.11 -0.23 0.06 0.19 29 1 -0.00 0.06 0.17 -0.00 -0.05 -0.15 0.01 0.07 0.21 30 1 -0.15 0.09 0.11 0.15 -0.08 -0.10 -0.22 0.12 0.17 31 1 -0.17 0.08 0.17 0.13 -0.06 -0.12 0.17 -0.08 -0.18 32 1 -0.23 0.03 -0.00 0.20 -0.03 0.01 -0.32 0.00 -0.12 33 1 -0.08 0.02 0.01 0.13 -0.02 0.00 0.59 -0.10 0.05 67 68 69 A A A Frequencies -- 1484.7288 1495.9511 1511.2580 Red. masses -- 1.4157 2.2543 1.4431 Frc consts -- 1.8387 2.9723 1.9419 IR Inten -- 103.8144 30.7096 15.9215 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.01 0.00 0.00 0.00 -0.04 0.01 0.01 2 6 -0.04 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.00 3 35 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 0.07 0.04 -0.15 0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 0.05 0.01 0.10 0.00 0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.13 -0.04 -0.07 -0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 0.04 0.03 -0.10 -0.00 0.00 -0.00 9 6 0.00 -0.00 0.00 0.13 0.05 0.06 0.00 0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.10 -0.04 0.02 -0.00 -0.00 0.00 11 1 0.00 0.00 0.01 0.02 -0.02 0.21 -0.00 -0.00 -0.00 12 1 0.00 0.00 0.00 -0.41 -0.19 0.12 -0.01 -0.01 0.00 13 1 -0.00 -0.00 0.01 -0.23 -0.16 0.56 -0.00 -0.00 0.01 14 1 0.01 0.00 0.01 0.18 0.03 0.40 -0.00 -0.00 0.00 15 1 0.01 0.00 0.00 -0.13 -0.07 0.13 -0.01 -0.00 0.00 16 8 -0.00 -0.00 0.01 0.01 0.00 0.02 0.00 0.00 -0.00 17 1 0.12 -0.00 0.02 -0.03 -0.01 -0.00 -0.07 -0.00 -0.01 18 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.04 19 6 -0.03 -0.01 -0.04 -0.00 -0.00 -0.00 -0.00 0.02 0.04 20 6 -0.06 0.04 0.09 -0.00 0.00 0.00 0.06 -0.03 -0.08 21 6 0.02 -0.02 -0.06 0.00 -0.00 -0.00 -0.02 0.03 0.07 22 6 -0.01 -0.00 -0.02 0.01 -0.00 0.00 -0.09 0.01 -0.01 23 6 -0.04 0.02 0.05 -0.00 -0.00 -0.00 0.08 -0.01 -0.01 24 1 0.16 -0.06 -0.12 -0.00 -0.00 -0.00 -0.02 0.03 0.09 25 1 0.25 -0.02 0.06 -0.01 0.00 -0.00 0.04 0.01 0.03 26 8 0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.02 27 6 0.01 -0.02 -0.07 0.00 0.00 0.00 -0.03 -0.01 -0.04 28 1 -0.16 -0.05 0.44 -0.00 0.01 -0.02 0.22 -0.24 0.56 29 1 -0.04 0.12 0.33 0.00 0.00 0.00 0.01 -0.08 -0.22 30 1 -0.10 0.34 0.31 -0.01 -0.01 -0.01 0.31 0.46 0.32 31 1 0.22 -0.09 -0.17 0.00 -0.00 -0.00 -0.15 0.06 0.12 32 1 0.31 -0.02 0.06 0.00 -0.00 -0.00 -0.13 0.02 0.01 33 1 -0.28 0.02 -0.07 0.02 -0.00 0.01 0.05 0.00 0.03 70 71 72 A A A Frequencies -- 1520.2759 1524.0872 1540.1765 Red. masses -- 1.7268 1.0463 2.5612 Frc consts -- 2.3514 1.4320 3.5796 IR Inten -- 59.9759 15.2238 329.2518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.00 -0.00 -0.00 0.15 -0.01 0.02 2 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.00 -0.00 3 35 -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 -0.01 -0.00 -0.02 5 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.03 0.01 0.01 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 7 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.03 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.01 0.01 9 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.01 10 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.03 11 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.07 0.02 0.08 12 1 -0.01 -0.00 0.00 0.00 0.00 0.00 0.09 0.04 0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 14 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.06 0.02 0.08 15 1 -0.01 -0.00 0.00 0.00 0.00 0.00 0.09 0.04 0.00 16 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 17 1 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.13 -0.01 0.02 18 6 0.00 -0.03 -0.08 -0.00 -0.00 0.00 -0.07 -0.02 -0.08 19 6 -0.00 0.02 0.05 -0.00 0.00 -0.00 -0.10 0.03 0.04 20 6 0.06 -0.04 -0.08 -0.00 0.00 0.00 0.08 -0.03 -0.04 21 6 -0.03 0.03 0.08 0.00 -0.00 0.00 0.19 -0.01 0.04 22 6 -0.13 0.00 -0.05 0.00 0.00 -0.00 -0.10 -0.01 -0.07 23 6 0.07 0.00 0.04 -0.00 0.00 -0.00 -0.01 0.03 0.08 24 1 0.11 -0.01 0.02 -0.00 0.00 -0.00 0.17 -0.05 -0.07 25 1 0.27 -0.01 0.08 -0.00 -0.02 0.01 0.38 -0.03 0.06 26 8 0.05 -0.01 -0.02 -0.00 -0.01 0.00 -0.10 0.03 0.04 27 6 0.06 -0.01 -0.02 -0.01 -0.05 0.02 -0.02 0.02 0.04 28 1 -0.41 0.22 -0.15 -0.45 0.16 0.06 0.22 -0.02 -0.25 29 1 -0.03 0.20 0.53 0.10 0.68 -0.24 0.04 -0.15 -0.41 30 1 -0.45 -0.16 -0.03 0.48 -0.02 -0.10 0.19 -0.19 -0.19 31 1 -0.16 0.06 0.12 0.00 -0.00 -0.00 0.05 -0.00 0.01 32 1 -0.08 0.02 0.04 0.00 -0.00 0.00 0.12 0.02 0.12 33 1 -0.05 0.02 0.02 0.00 0.00 -0.00 -0.41 0.03 -0.11 73 74 75 A A A Frequencies -- 1541.3237 1565.6001 1620.8662 Red. masses -- 2.1278 5.0267 4.7176 Frc consts -- 2.9783 7.2593 7.3024 IR Inten -- 28.0629 0.5026 8.8431 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.00 0.01 -0.00 0.00 0.34 -0.04 -0.02 2 6 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.09 -0.01 -0.01 3 35 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 6 0.04 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.03 5 6 -0.12 -0.04 -0.05 0.00 0.00 0.00 0.00 -0.00 0.01 6 6 0.10 0.05 -0.06 -0.00 -0.00 0.00 -0.00 0.00 -0.01 7 6 0.05 0.00 0.14 -0.00 -0.00 -0.00 0.00 0.00 0.01 8 6 -0.07 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.12 0.05 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.01 10 6 0.03 -0.00 0.11 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 11 1 -0.32 -0.07 -0.36 0.01 0.00 0.01 0.01 0.00 0.01 12 1 -0.42 -0.18 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 13 1 -0.11 -0.05 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 14 1 -0.30 -0.08 -0.34 0.00 0.00 0.00 -0.01 -0.00 -0.01 15 1 -0.41 -0.16 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.01 16 8 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.02 17 1 0.08 0.00 0.01 -0.04 -0.01 0.00 0.26 0.00 0.02 18 6 -0.01 -0.00 -0.01 -0.05 -0.04 -0.14 -0.32 0.07 0.07 19 6 -0.01 0.00 0.01 0.31 -0.02 0.07 0.00 0.01 0.03 20 6 0.01 -0.00 -0.00 -0.19 0.00 -0.08 0.11 -0.04 -0.07 21 6 0.04 -0.00 0.01 0.02 0.08 0.23 -0.20 0.03 0.02 22 6 -0.01 -0.00 -0.01 0.15 -0.06 -0.13 0.13 -0.01 0.04 23 6 -0.01 0.01 0.02 -0.22 0.09 0.17 0.02 -0.02 -0.05 24 1 0.03 -0.01 -0.01 0.30 -0.14 -0.31 -0.25 0.08 0.17 25 1 0.07 -0.01 0.01 -0.07 -0.07 -0.22 -0.31 0.01 -0.09 26 8 -0.02 0.00 0.01 -0.00 -0.02 -0.05 0.08 -0.02 -0.02 27 6 -0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 28 1 0.04 -0.00 -0.05 0.04 -0.04 0.10 -0.08 0.01 0.09 29 1 0.01 -0.03 -0.08 0.02 -0.04 -0.09 -0.01 0.06 0.15 30 1 0.04 -0.04 -0.04 0.06 0.08 0.06 -0.07 0.07 0.07 31 1 0.01 -0.00 -0.01 -0.14 -0.04 -0.18 -0.18 0.10 0.21 32 1 0.03 0.00 0.02 -0.49 0.00 -0.19 -0.19 0.02 -0.02 33 1 -0.09 0.01 -0.03 -0.08 0.01 -0.02 -0.41 -0.01 -0.21 76 77 78 A A A Frequencies -- 1632.4376 1655.1563 1676.5060 Red. masses -- 5.0944 5.2662 5.5459 Frc consts -- 7.9987 8.5001 9.1840 IR Inten -- 27.8224 78.0556 780.0795 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.02 -0.00 0.00 0.07 -0.01 -0.02 2 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.01 0.00 3 35 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.03 -0.01 -0.05 0.02 0.01 0.05 -0.01 -0.00 -0.01 5 6 0.11 0.07 -0.22 -0.13 -0.04 -0.13 0.01 0.00 -0.00 6 6 -0.19 -0.09 0.09 0.24 0.09 0.08 -0.01 -0.00 0.00 7 6 0.07 0.05 -0.15 -0.21 -0.06 -0.21 0.00 0.00 0.00 8 6 -0.15 -0.10 0.30 0.09 0.03 0.11 -0.00 -0.00 0.00 9 6 0.16 0.09 -0.15 -0.23 -0.08 -0.08 0.01 0.00 -0.00 10 6 0.00 -0.02 0.18 0.21 0.06 0.22 -0.00 -0.00 -0.00 11 1 -0.26 -0.07 -0.17 -0.23 -0.03 -0.40 -0.00 -0.00 -0.00 12 1 -0.24 -0.09 -0.14 0.25 0.12 -0.14 -0.01 -0.00 -0.00 13 1 0.16 0.13 -0.51 0.16 0.07 -0.01 0.00 0.00 -0.01 14 1 0.17 0.07 -0.06 0.16 0.03 0.34 0.00 0.00 -0.00 15 1 0.30 0.12 0.04 -0.29 -0.14 0.14 0.01 0.00 0.00 16 8 0.01 0.00 0.05 -0.00 -0.00 -0.02 0.00 0.00 0.01 17 1 -0.00 -0.02 0.01 0.07 0.01 -0.00 0.06 0.01 -0.00 18 6 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.18 0.04 0.04 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.31 -0.05 -0.01 20 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.28 0.08 0.11 21 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.13 -0.03 -0.05 22 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.27 0.05 0.03 23 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.26 -0.08 -0.12 24 1 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.21 0.13 0.32 25 1 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.26 0.03 0.21 26 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 28 1 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.04 0.02 -0.10 29 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.04 30 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.09 -0.07 31 1 -0.01 0.01 0.01 -0.00 0.00 0.00 0.11 -0.12 -0.30 32 1 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.33 -0.03 -0.23 33 1 -0.00 -0.00 -0.01 -0.04 0.00 -0.01 -0.06 -0.01 -0.05 79 80 81 A A A Frequencies -- 1758.8693 3077.4373 3162.5645 Red. masses -- 11.5469 1.0314 1.1100 Frc consts -- 21.0466 5.7554 6.5413 IR Inten -- 198.9688 17.7345 7.9884 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 -0.08 -0.02 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 35 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.14 0.04 0.75 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.01 0.01 -0.11 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.07 -0.03 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 0.04 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.07 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 6 -0.05 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.01 -0.01 0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 -0.07 -0.03 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.01 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.04 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 0.11 0.03 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 8 -0.05 -0.01 -0.50 0.00 0.00 0.00 -0.00 0.00 -0.00 17 1 0.25 0.08 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.02 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 19 6 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 25 1 0.01 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 -0.00 26 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 0.00 0.00 -0.00 -0.01 -0.04 -0.01 -0.09 0.03 28 1 -0.00 0.00 -0.00 0.27 0.59 0.12 0.30 0.62 0.14 29 1 -0.00 0.00 0.00 -0.36 0.03 -0.06 -0.00 -0.02 0.01 30 1 -0.00 -0.00 -0.00 0.12 -0.44 0.47 -0.14 0.46 -0.51 31 1 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 33 1 -0.17 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 82 83 84 A A A Frequencies -- 3178.6250 3200.4645 3207.0387 Red. masses -- 1.0877 1.0863 1.0889 Frc consts -- 6.4749 6.5558 6.5982 IR Inten -- 0.8934 3.1975 16.8089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.02 -0.03 -0.07 2 6 0.01 -0.05 -0.07 -0.00 0.00 0.01 0.00 -0.00 -0.01 3 35 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 7 6 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 8 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 -0.01 -0.01 9 6 -0.00 0.00 -0.00 -0.01 0.00 -0.05 0.00 0.00 -0.00 10 6 -0.01 -0.00 0.01 -0.03 -0.02 0.03 -0.02 -0.01 0.01 11 1 0.08 0.04 -0.06 0.39 0.22 -0.32 0.20 0.11 -0.16 12 1 0.00 -0.00 0.03 0.07 -0.04 0.58 0.00 -0.00 0.03 13 1 -0.00 -0.00 -0.00 -0.43 -0.15 -0.22 0.23 0.08 0.11 14 1 0.00 0.00 -0.00 0.21 0.11 -0.16 -0.18 -0.09 0.14 15 1 -0.00 -0.00 0.00 0.01 -0.01 0.08 -0.01 0.00 -0.07 16 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.10 0.54 0.81 0.01 -0.04 -0.06 -0.01 0.05 0.08 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 20 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 23 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 -0.07 -0.01 -0.07 0.01 0.00 0.01 -0.02 -0.00 -0.02 25 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 30 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 31 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.00 0.02 32 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.05 -0.12 33 1 0.03 -0.05 -0.13 -0.01 0.02 0.04 -0.16 0.29 0.80 85 86 87 A A A Frequencies -- 3207.7259 3211.9185 3216.1326 Red. masses -- 1.0885 1.1050 1.0922 Frc consts -- 6.5992 6.7166 6.6561 IR Inten -- 2.4326 2.3370 11.2099 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 35 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 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.02 7 6 -0.03 -0.01 0.02 -0.00 -0.00 0.00 -0.04 -0.02 0.03 8 6 0.03 0.01 0.02 0.00 0.00 -0.00 -0.02 -0.01 -0.02 9 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 0.04 10 6 0.03 0.02 -0.03 0.00 0.00 -0.00 -0.03 -0.02 0.02 11 1 -0.40 -0.22 0.32 -0.00 -0.00 0.00 0.30 0.17 -0.24 12 1 -0.01 0.01 -0.14 -0.00 0.00 -0.00 -0.06 0.03 -0.47 13 1 -0.40 -0.14 -0.20 -0.00 -0.00 -0.00 0.27 0.10 0.14 14 1 0.34 0.17 -0.26 0.00 0.00 -0.00 0.47 0.24 -0.36 15 1 0.02 -0.01 0.13 0.00 -0.00 0.00 0.03 -0.02 0.27 16 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 -0.01 0.07 0.10 -0.00 0.00 0.00 0.00 -0.02 -0.03 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 19 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.02 -0.00 -0.02 0.01 0.00 0.01 0.01 0.00 0.01 25 1 -0.00 0.00 0.00 0.01 -0.02 -0.04 0.00 -0.00 -0.00 26 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27 6 0.00 -0.00 -0.00 -0.09 0.00 -0.03 0.00 -0.00 0.00 28 1 0.00 0.00 0.00 0.09 0.22 0.04 -0.00 -0.00 -0.00 29 1 -0.00 0.00 -0.00 0.92 -0.08 0.15 -0.00 0.00 -0.00 30 1 0.00 -0.00 0.00 0.03 -0.17 0.17 -0.00 0.00 -0.00 31 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 0.02 -0.03 -0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.08 0.15 0.40 0.00 -0.00 -0.00 0.00 -0.00 -0.01 88 89 90 A A A Frequencies -- 3218.1772 3223.9125 3227.0237 Red. masses -- 1.0907 1.0962 1.0895 Frc consts -- 6.6557 6.7129 6.6844 IR Inten -- 1.5426 5.5747 0.7910 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 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 -0.01 3 35 -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 -0.03 -0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.00 -0.00 0.00 8 6 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.00 -0.00 -0.00 9 6 -0.00 -0.00 0.00 -0.01 0.00 -0.06 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.02 0.01 -0.02 0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.24 -0.13 0.19 -0.02 -0.01 0.02 12 1 -0.00 0.00 -0.00 0.07 -0.05 0.62 0.00 -0.00 0.02 13 1 -0.00 -0.00 -0.00 0.48 0.17 0.24 0.01 0.00 0.00 14 1 -0.00 -0.00 0.00 0.20 0.10 -0.16 0.00 0.00 -0.00 15 1 -0.00 0.00 -0.00 0.04 -0.02 0.30 0.00 -0.00 0.01 16 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 1 -0.00 0.01 0.01 -0.00 0.01 0.02 -0.01 0.06 0.09 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 0.02 -0.03 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.06 24 1 -0.02 -0.00 -0.02 -0.02 -0.00 -0.02 0.65 0.12 0.67 25 1 -0.01 0.01 0.02 -0.00 0.00 0.01 0.08 -0.10 -0.27 26 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 29 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.00 -0.01 30 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 31 1 -0.19 -0.04 -0.19 -0.00 -0.00 -0.00 0.02 0.00 0.02 32 1 -0.25 0.33 0.85 0.00 -0.00 -0.00 -0.01 0.01 0.04 33 1 -0.03 0.05 0.14 -0.00 0.00 0.00 -0.00 0.01 0.02 91 92 93 A A A Frequencies -- 3233.4133 3241.1905 3249.2445 Red. masses -- 1.0947 1.0956 1.0941 Frc consts -- 6.7430 6.7816 6.8058 IR Inten -- 4.6670 2.0229 0.8075 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 35 -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 -0.01 0.00 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 0.03 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 0.02 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.01 0.01 -0.09 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.13 -0.05 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.29 -0.15 0.22 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 0.11 -0.05 0.89 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 18 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.06 -0.01 -0.06 -0.00 0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.08 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.02 24 1 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 0.21 0.04 0.21 25 1 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.25 0.32 0.86 26 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 29 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.03 -0.00 0.01 30 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.02 31 1 -0.00 -0.00 -0.00 0.69 0.13 0.66 0.00 0.00 0.00 32 1 -0.00 0.00 0.00 -0.07 0.09 0.24 0.00 -0.01 -0.01 33 1 -0.00 0.00 0.01 -0.00 0.00 0.01 -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 35 and mass 78.91834 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 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Molecular mass: 317.01772 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2951.193984 14532.702118 15062.142402 X 0.999975 0.005814 -0.003943 Y -0.005142 0.988215 0.152989 Z 0.004786 -0.152965 0.988220 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02935 0.00596 0.00575 Rotational constants (GHZ): 0.61153 0.12418 0.11982 Zero-point vibrational energy 684294.8 (Joules/Mol) 163.55038 (Kcal/Mol) Warning -- explicit consideration of 25 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.17 42.18 68.32 71.50 100.93 (Kelvin) 124.86 155.31 212.64 222.73 248.84 273.01 295.63 359.00 377.84 464.63 509.18 587.15 589.42 612.47 624.44 689.26 747.42 752.00 775.52 817.78 903.59 905.71 955.35 1000.22 1046.04 1067.97 1094.33 1144.50 1171.12 1186.84 1238.46 1245.90 1259.56 1374.74 1398.83 1413.37 1415.43 1428.91 1438.66 1453.79 1462.70 1464.12 1473.45 1521.68 1616.06 1618.77 1651.31 1685.11 1692.50 1728.56 1743.17 1748.66 1757.46 1785.34 1852.48 1924.23 1952.54 1966.05 1983.03 1983.91 2030.51 2136.19 2152.34 2174.36 2187.34 2192.82 2215.97 2217.62 2252.55 2332.06 2348.71 2381.40 2412.12 2530.62 4427.75 4550.22 4573.33 4604.75 4614.21 4615.20 4621.23 4627.30 4630.24 4638.49 4642.97 4652.16 4663.35 4674.94 Zero-point correction= 0.260634 (Hartree/Particle) Thermal correction to Energy= 0.278044 Thermal correction to Enthalpy= 0.278988 Thermal correction to Gibbs Free Energy= 0.211943 Sum of electronic and zero-point Energies= -3339.759722 Sum of electronic and thermal Energies= -3339.742312 Sum of electronic and thermal Enthalpies= -3339.741368 Sum of electronic and thermal Free Energies= -3339.808414 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 174.475 64.904 141.110 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.157 Rotational 0.889 2.981 34.823 Vibrational 172.698 58.942 63.129 Vibration 1 0.593 1.986 6.823 Vibration 2 0.593 1.984 5.875 Vibration 3 0.595 1.979 4.920 Vibration 4 0.595 1.978 4.830 Vibration 5 0.598 1.968 4.149 Vibration 6 0.601 1.958 3.731 Vibration 7 0.606 1.943 3.306 Vibration 8 0.617 1.905 2.700 Vibration 9 0.620 1.897 2.612 Vibration 10 0.626 1.876 2.403 Vibration 11 0.633 1.854 2.230 Vibration 12 0.640 1.832 2.084 Vibration 13 0.662 1.764 1.734 Vibration 14 0.670 1.741 1.644 Vibration 15 0.708 1.630 1.295 Vibration 16 0.730 1.567 1.149 Vibration 17 0.773 1.453 0.933 Vibration 18 0.774 1.449 0.928 Vibration 19 0.788 1.414 0.873 Vibration 20 0.795 1.396 0.846 Vibration 21 0.835 1.296 0.713 Vibration 22 0.874 1.207 0.611 Vibration 23 0.878 1.200 0.604 Vibration 24 0.894 1.164 0.567 Vibration 25 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.326019D-97 -97.486757 -224.471554 Total V=0 0.249179D+23 22.396511 51.569872 Vib (Bot) 0.161511-112 -112.791797 -259.712711 Vib (Bot) 1 0.113888D+02 1.056477 2.432627 Vib (Bot) 2 0.706264D+01 0.848967 1.954818 Vib (Bot) 3 0.435463D+01 0.638952 1.471241 Vib (Bot) 4 0.416003D+01 0.619096 1.425522 Vib (Bot) 5 0.293990D+01 0.468332 1.078374 Vib (Bot) 6 0.237061D+01 0.374859 0.863146 Vib (Bot) 7 0.189818D+01 0.278338 0.640898 Vib (Bot) 8 0.137286D+01 0.137625 0.316894 Vib (Bot) 9 0.130796D+01 0.116596 0.268472 Vib (Bot) 10 0.116407D+01 0.065977 0.151918 Vib (Bot) 11 0.105484D+01 0.023185 0.053385 Vib (Bot) 12 0.968379D+00 -0.013955 -0.032132 Vib (Bot) 13 0.782372D+00 -0.106587 -0.245425 Vib (Bot) 14 0.738650D+00 -0.131561 -0.302931 Vib (Bot) 15 0.581082D+00 -0.235763 -0.542864 Vib (Bot) 16 0.520012D+00 -0.283987 -0.653903 Vib (Bot) 17 0.434154D+00 -0.362356 -0.834357 Vib (Bot) 18 0.431974D+00 -0.364542 -0.839390 Vib (Bot) 19 0.410682D+00 -0.386495 -0.889937 Vib (Bot) 20 0.400202D+00 -0.397721 -0.915785 Vib (Bot) 21 0.349394D+00 -0.456685 -1.051556 Vib (Bot) 22 0.310865D+00 -0.507428 -1.168397 Vib (Bot) 23 0.308073D+00 -0.511346 -1.177417 Vib (Bot) 24 0.294207D+00 -0.531346 -1.223470 Vib (Bot) 25 0.271209D+00 -0.566696 -1.304865 Vib (V=0) 0.123444D+08 7.091471 16.328715 Vib (V=0) 1 0.118997D+02 1.075537 2.476516 Vib (V=0) 2 0.758031D+01 0.879687 2.025554 Vib (V=0) 3 0.488324D+01 0.688709 1.585810 Vib (V=0) 4 0.468997D+01 0.671170 1.545426 Vib (V=0) 5 0.348211D+01 0.541843 1.247639 Vib (V=0) 6 0.292276D+01 0.465793 1.072529 Vib (V=0) 7 0.246293D+01 0.391452 0.901353 Vib (V=0) 8 0.196107D+01 0.292494 0.673492 Vib (V=0) 9 0.190028D+01 0.278817 0.641999 Vib (V=0) 10 0.176690D+01 0.247213 0.569229 Vib (V=0) 11 0.166734D+01 0.222024 0.511228 Vib (V=0) 12 0.158984D+01 0.201354 0.463635 Vib (V=0) 13 0.142850D+01 0.154879 0.356622 Vib (V=0) 14 0.139197D+01 0.143629 0.330717 Vib (V=0) 15 0.126659D+01 0.102635 0.236326 Vib (V=0) 16 0.122140D+01 0.086857 0.199995 Vib (V=0) 17 0.116219D+01 0.065275 0.150302 Vib (V=0) 18 0.116076D+01 0.064742 0.149074 Vib (V=0) 19 0.114704D+01 0.059578 0.137184 Vib (V=0) 20 0.114044D+01 0.057072 0.131413 Vib (V=0) 21 0.110998D+01 0.045315 0.104342 Vib (V=0) 22 0.108876D+01 0.036932 0.085038 Vib (V=0) 23 0.108729D+01 0.036345 0.083688 Vib (V=0) 24 0.108014D+01 0.033479 0.077087 Vib (V=0) 25 0.106882D+01 0.028904 0.066554 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.221860D+09 8.346079 19.217558 Rotational 0.909832D+07 6.958961 16.023600 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009329 0.000007253 -0.000010354 2 6 -0.000008488 0.000029157 -0.000003233 3 35 0.000029749 -0.000005193 0.000018321 4 6 0.000006689 -0.000015347 0.000026281 5 6 -0.000007273 -0.000002283 -0.000020618 6 6 0.000002558 -0.000002976 0.000001746 7 6 0.000000162 -0.000001867 -0.000004418 8 6 0.000002036 -0.000005760 0.000003481 9 6 -0.000002531 0.000006732 0.000000138 10 6 -0.000000596 -0.000000215 0.000001592 11 1 0.000003169 -0.000004010 -0.000003838 12 1 0.000000241 -0.000002307 0.000000904 13 1 0.000000027 0.000001595 0.000000495 14 1 -0.000000206 0.000001832 0.000000445 15 1 0.000001411 0.000001697 0.000002728 16 8 -0.000003399 0.000002783 -0.000014096 17 1 0.000001823 -0.000010314 -0.000003018 18 6 -0.000002765 0.000004638 0.000010812 19 6 0.000003175 -0.000005676 0.000009296 20 6 0.000000002 -0.000004727 -0.000009516 21 6 0.000003428 0.000009298 0.000001884 22 6 -0.000007752 0.000004445 -0.000006866 23 6 -0.000002598 -0.000000054 -0.000002957 24 1 0.000001960 -0.000002589 0.000003615 25 1 0.000002736 -0.000001109 0.000002362 26 8 -0.000000888 -0.000009387 -0.000001344 27 6 -0.000006263 0.000010398 0.000000367 28 1 0.000000995 0.000001570 0.000001746 29 1 0.000000516 -0.000002106 -0.000001434 30 1 0.000002252 -0.000003110 -0.000001586 31 1 -0.000000258 -0.000000234 -0.000000184 32 1 -0.000001971 -0.000000404 -0.000004507 33 1 -0.000008613 -0.000001732 0.000001755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029749 RMS 0.000007435 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024174 RMS 0.000004676 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 --- 0.00275 0.00326 0.00400 0.00867 0.00979 Eigenvalues --- 0.01105 0.01245 0.01444 0.01681 0.01736 Eigenvalues --- 0.01805 0.02000 0.02008 0.02040 0.02156 Eigenvalues --- 0.02250 0.02376 0.02407 0.02528 0.02554 Eigenvalues --- 0.02730 0.02764 0.02805 0.02831 0.02863 Eigenvalues --- 0.03547 0.03751 0.03948 0.07224 0.08676 Eigenvalues --- 0.08890 0.09557 0.11179 0.11257 0.11322 Eigenvalues --- 0.11686 0.11844 0.12133 0.12299 0.12624 Eigenvalues --- 0.12872 0.13043 0.13104 0.13812 0.15360 Eigenvalues --- 0.17169 0.17500 0.18360 0.18729 0.19120 Eigenvalues --- 0.19309 0.19616 0.19683 0.19967 0.20447 Eigenvalues --- 0.21438 0.21751 0.22510 0.27097 0.28179 Eigenvalues --- 0.29018 0.32396 0.32904 0.33767 0.34261 Eigenvalues --- 0.34498 0.34573 0.35222 0.35833 0.36093 Eigenvalues --- 0.36338 0.36369 0.36436 0.36543 0.36562 Eigenvalues --- 0.36812 0.36905 0.37022 0.37372 0.37932 Eigenvalues --- 0.38510 0.39370 0.41303 0.42386 0.44184 Eigenvalues --- 0.46367 0.46630 0.46989 0.51489 0.52402 Eigenvalues --- 0.55444 0.58888 0.83381 Angle between quadratic step and forces= 60.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036861 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78991 -0.00001 0.00000 0.00003 0.00003 2.78994 R2 5.10057 0.00002 0.00000 0.00087 0.00087 5.10144 R3 2.60991 0.00000 0.00000 -0.00001 -0.00001 2.60989 R4 2.05606 -0.00000 0.00000 -0.00001 -0.00001 2.05605 R5 3.78797 0.00001 0.00000 0.00016 0.00016 3.78813 R6 2.93644 -0.00002 0.00000 -0.00009 -0.00009 2.93635 R7 2.05501 0.00000 0.00000 0.00001 0.00001 2.05502 R8 2.78787 -0.00002 0.00000 -0.00006 -0.00006 2.78780 R9 2.30583 0.00001 0.00000 0.00003 0.00003 2.30586 R10 2.66018 -0.00000 0.00000 -0.00000 -0.00000 2.66018 R11 2.65883 0.00000 0.00000 0.00001 0.00001 2.65884 R12 2.62622 -0.00000 0.00000 -0.00000 -0.00000 2.62622 R13 2.04986 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R14 2.64297 0.00000 0.00000 0.00001 0.00001 2.64298 R15 2.05154 0.00000 0.00000 0.00001 0.00001 2.05155 R16 2.64124 -0.00000 0.00000 -0.00001 -0.00001 2.64123 R17 2.05248 0.00000 0.00000 0.00000 0.00000 2.05249 R18 2.62990 0.00000 0.00000 0.00000 0.00000 2.62990 R19 2.05153 0.00000 0.00000 0.00001 0.00001 2.05153 R20 2.05123 0.00000 0.00000 0.00001 0.00001 2.05124 R21 2.72479 0.00001 0.00000 0.00003 0.00003 2.72482 R22 2.71751 -0.00000 0.00000 0.00001 0.00001 2.71753 R23 2.57905 0.00000 0.00000 0.00000 0.00000 2.57905 R24 2.05226 0.00000 0.00000 0.00001 0.00001 2.05227 R25 2.69234 -0.00000 0.00000 -0.00000 -0.00000 2.69234 R26 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R27 2.69717 -0.00000 0.00000 0.00000 0.00000 2.69717 R28 2.48431 0.00000 0.00000 0.00000 0.00000 2.48431 R29 2.58628 -0.00000 0.00000 -0.00001 -0.00001 2.58627 R30 2.04662 0.00000 0.00000 0.00000 0.00000 2.04663 R31 2.04985 0.00000 0.00000 0.00001 0.00001 2.04986 R32 2.73394 -0.00000 0.00000 -0.00001 -0.00001 2.73394 R33 2.06589 0.00000 0.00000 -0.00000 -0.00000 2.06589 R34 2.05663 0.00000 0.00000 0.00001 0.00001 2.05664 R35 2.06589 0.00000 0.00000 0.00001 0.00001 2.06591 A1 2.23816 -0.00000 0.00000 -0.00008 -0.00008 2.23808 A2 1.97553 0.00000 0.00000 0.00007 0.00007 1.97560 A3 2.09327 -0.00000 0.00000 -0.00007 -0.00007 2.09320 A4 1.76443 0.00001 0.00000 0.00035 0.00035 1.76478 A5 2.06936 0.00000 0.00000 0.00001 0.00001 2.06937 A6 1.95123 -0.00000 0.00000 -0.00004 -0.00004 1.95119 A7 2.01728 -0.00001 0.00000 -0.00016 -0.00016 2.01713 A8 1.89286 0.00000 0.00000 0.00002 0.00002 1.89288 A9 1.85335 -0.00001 0.00000 -0.00018 -0.00018 1.85316 A10 1.97335 0.00001 0.00000 0.00004 0.00004 1.97339 A11 2.07515 -0.00001 0.00000 0.00001 0.00001 2.07517 A12 2.04459 -0.00000 0.00000 -0.00002 -0.00002 2.04457 A13 2.16269 0.00001 0.00000 0.00001 0.00001 2.16270 A14 2.04866 0.00001 0.00000 0.00005 0.00005 2.04871 A15 2.14885 -0.00001 0.00000 -0.00004 -0.00004 2.14881 A16 2.08567 -0.00000 0.00000 -0.00002 -0.00002 2.08565 A17 2.09736 -0.00000 0.00000 0.00001 0.00001 2.09737 A18 2.07281 0.00000 0.00000 0.00002 0.00002 2.07284 A19 2.11300 -0.00000 0.00000 -0.00003 -0.00003 2.11297 A20 2.09370 0.00000 0.00000 0.00001 0.00001 2.09371 A21 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A22 2.09665 -0.00000 0.00000 -0.00001 -0.00001 2.09664 A23 2.09945 -0.00000 0.00000 -0.00001 -0.00001 2.09944 A24 2.09282 -0.00000 0.00000 -0.00001 -0.00001 2.09281 A25 2.09090 0.00000 0.00000 0.00002 0.00002 2.09092 A26 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A27 2.09670 0.00000 0.00000 0.00001 0.00001 2.09671 A28 2.09196 -0.00000 0.00000 -0.00001 -0.00001 2.09194 A29 2.09563 0.00000 0.00000 0.00001 0.00001 2.09564 A30 2.11108 -0.00000 0.00000 -0.00002 -0.00002 2.11106 A31 2.07581 0.00000 0.00000 0.00001 0.00001 2.07582 A32 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 A33 2.15868 0.00000 0.00000 0.00003 0.00003 2.15871 A34 2.05679 -0.00001 0.00000 -0.00003 -0.00003 2.05676 A35 2.11635 0.00001 0.00000 0.00004 0.00004 2.11639 A36 2.07090 0.00000 0.00000 0.00001 0.00001 2.07091 A37 2.09591 -0.00001 0.00000 -0.00005 -0.00005 2.09586 A38 2.08795 -0.00001 0.00000 -0.00003 -0.00003 2.08792 A39 2.13313 0.00000 0.00000 0.00002 0.00002 2.13315 A40 2.06210 0.00000 0.00000 0.00002 0.00002 2.06212 A41 2.10340 0.00000 0.00000 0.00000 0.00000 2.10340 A42 2.01217 0.00000 0.00000 0.00002 0.00002 2.01219 A43 2.16761 -0.00001 0.00000 -0.00002 -0.00002 2.16759 A44 2.08471 0.00000 0.00000 0.00002 0.00002 2.08474 A45 2.10090 -0.00000 0.00000 0.00001 0.00001 2.10091 A46 2.09757 -0.00000 0.00000 -0.00003 -0.00003 2.09753 A47 2.11710 -0.00000 0.00000 -0.00001 -0.00001 2.11709 A48 2.08886 0.00000 0.00000 0.00002 0.00002 2.08888 A49 2.07713 -0.00000 0.00000 -0.00002 -0.00002 2.07711 A50 2.12302 -0.00001 0.00000 -0.00002 -0.00002 2.12300 A51 1.92336 0.00000 0.00000 0.00003 0.00003 1.92339 A52 1.83005 0.00000 0.00000 0.00001 0.00001 1.83005 A53 1.92341 -0.00000 0.00000 -0.00003 -0.00003 1.92338 A54 1.92271 0.00000 0.00000 0.00002 0.00002 1.92273 A55 1.93882 0.00000 0.00000 0.00001 0.00001 1.93882 A56 1.92266 -0.00000 0.00000 -0.00003 -0.00003 1.92263 D1 -2.57344 0.00000 0.00000 0.00002 0.00002 -2.57342 D2 -0.28283 0.00000 0.00000 -0.00011 -0.00011 -0.28294 D3 0.54969 0.00000 0.00000 -0.00014 -0.00014 0.54956 D4 2.84031 0.00000 0.00000 -0.00026 -0.00026 2.84004 D5 3.12923 0.00000 0.00000 -0.00006 -0.00006 3.12916 D6 -0.00710 0.00000 0.00000 -0.00012 -0.00012 -0.00721 D7 -2.16590 -0.00000 0.00000 -0.00038 -0.00038 -2.16628 D8 0.98096 -0.00000 0.00000 -0.00044 -0.00044 0.98053 D9 0.00695 0.00001 0.00000 0.00010 0.00010 0.00705 D10 -3.12937 0.00001 0.00000 0.00005 0.00005 -3.12932 D11 2.95239 -0.00001 0.00000 -0.00024 -0.00024 2.95216 D12 -0.14905 -0.00001 0.00000 -0.00019 -0.00019 -0.14924 D13 -1.41090 0.00001 0.00000 0.00018 0.00018 -1.41072 D14 1.77085 0.00001 0.00000 0.00022 0.00022 1.77107 D15 0.63963 0.00000 0.00000 -0.00001 -0.00001 0.63962 D16 -2.46181 0.00000 0.00000 0.00003 0.00003 -2.46178 D17 -2.98293 0.00000 0.00000 0.00004 0.00004 -2.98289 D18 0.15384 0.00000 0.00000 0.00004 0.00004 0.15388 D19 0.11561 0.00000 0.00000 -0.00001 -0.00001 0.11560 D20 -3.03081 0.00000 0.00000 -0.00001 -0.00001 -3.03082 D21 3.12697 -0.00000 0.00000 -0.00003 -0.00003 3.12694 D22 -0.00991 -0.00000 0.00000 -0.00002 -0.00002 -0.00993 D23 -0.00998 -0.00000 0.00000 -0.00002 -0.00002 -0.01001 D24 3.13633 -0.00000 0.00000 -0.00002 -0.00002 3.13630 D25 -3.13011 0.00000 0.00000 0.00003 0.00003 -3.13007 D26 0.05109 0.00000 0.00000 0.00009 0.00009 0.05117 D27 0.00656 0.00000 0.00000 0.00003 0.00003 0.00660 D28 -3.09543 0.00000 0.00000 0.00009 0.00009 -3.09534 D29 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D30 -3.13687 0.00000 0.00000 0.00000 0.00000 -3.13686 D31 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D32 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D33 0.00321 0.00000 0.00000 0.00002 0.00002 0.00322 D34 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D35 -3.13799 0.00000 0.00000 0.00001 0.00001 -3.13797 D36 -0.00121 -0.00000 0.00000 -0.00001 -0.00001 -0.00121 D37 -0.00662 -0.00000 0.00000 -0.00001 -0.00001 -0.00663 D38 3.12783 -0.00000 0.00000 -0.00002 -0.00002 3.12781 D39 3.13978 0.00000 0.00000 0.00001 0.00001 3.13979 D40 -0.00895 -0.00000 0.00000 -0.00000 -0.00000 -0.00895 D41 0.00168 -0.00000 0.00000 -0.00002 -0.00002 0.00167 D42 3.10447 -0.00000 0.00000 -0.00007 -0.00007 3.10440 D43 -3.13279 -0.00000 0.00000 -0.00001 -0.00001 -3.13280 D44 -0.03000 -0.00000 0.00000 -0.00006 -0.00006 -0.03006 D45 -3.12437 -0.00000 0.00000 -0.00000 -0.00000 -3.12437 D46 0.00990 -0.00000 0.00000 -0.00003 -0.00003 0.00987 D47 0.01226 0.00000 0.00000 0.00005 0.00005 0.01231 D48 -3.13665 -0.00000 0.00000 0.00002 0.00002 -3.13663 D49 3.13000 -0.00000 0.00000 -0.00006 -0.00006 3.12994 D50 -0.02728 -0.00000 0.00000 -0.00012 -0.00012 -0.02740 D51 -0.00635 -0.00000 0.00000 -0.00012 -0.00012 -0.00647 D52 3.11955 -0.00000 0.00000 -0.00017 -0.00017 3.11938 D53 -0.00896 0.00000 0.00000 0.00007 0.00007 -0.00889 D54 3.13516 -0.00000 0.00000 -0.00001 -0.00001 3.13515 D55 3.14005 0.00000 0.00000 0.00010 0.00010 3.14015 D56 0.00099 0.00000 0.00000 0.00001 0.00001 0.00100 D57 -0.00031 -0.00000 0.00000 -0.00013 -0.00013 -0.00044 D58 -3.13970 -0.00000 0.00000 -0.00012 -0.00012 -3.13982 D59 3.13886 0.00000 0.00000 -0.00005 -0.00005 3.13881 D60 -0.00053 -0.00000 0.00000 -0.00004 -0.00004 -0.00057 D61 0.00608 -0.00000 0.00000 0.00006 0.00006 0.00615 D62 -3.13360 0.00000 0.00000 0.00020 0.00020 -3.13340 D63 -3.13791 0.00000 0.00000 0.00005 0.00005 -3.13786 D64 0.00559 0.00000 0.00000 0.00019 0.00019 0.00578 D65 3.14006 -0.00000 0.00000 0.00014 0.00014 3.14020 D66 0.00075 -0.00000 0.00000 0.00015 0.00015 0.00091 D67 -0.00252 0.00000 0.00000 0.00006 0.00006 -0.00246 D68 -3.12853 0.00000 0.00000 0.00011 0.00011 -3.12841 D69 3.13717 -0.00000 0.00000 -0.00008 -0.00008 3.13709 D70 0.01116 -0.00000 0.00000 -0.00002 -0.00002 0.01114 D71 1.07159 -0.00000 0.00000 -0.00064 -0.00064 1.07094 D72 3.14027 -0.00000 0.00000 -0.00060 -0.00060 3.13967 D73 -1.07427 -0.00000 0.00000 -0.00065 -0.00065 -1.07492 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001682 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-2.597523D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4764 -DE/DX = 0.0 ! ! R2 R(1,3) 2.6991 -DE/DX = 0.0 ! ! R3 R(1,18) 1.3811 -DE/DX = 0.0 ! ! R4 R(1,33) 1.088 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0045 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5539 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0875 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4753 -DE/DX = 0.0 ! ! R9 R(4,16) 1.2202 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4077 -DE/DX = 0.0 ! ! R11 R(5,10) 1.407 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3897 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0847 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3986 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0856 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3977 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0861 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3917 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0856 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0855 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4419 -DE/DX = 0.0 ! ! R22 R(18,23) 1.438 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3648 -DE/DX = 0.0 ! ! R24 R(19,32) 1.086 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4247 -DE/DX = 0.0 ! ! R26 R(20,31) 1.0844 -DE/DX = 0.0 ! ! R27 R(21,22) 1.4273 -DE/DX = 0.0 ! ! R28 R(21,26) 1.3146 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3686 -DE/DX = 0.0 ! ! R30 R(22,25) 1.083 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0847 -DE/DX = 0.0 ! ! R32 R(26,27) 1.4467 -DE/DX = 0.0 ! ! R33 R(27,28) 1.0932 -DE/DX = 0.0 ! ! R34 R(27,29) 1.0883 -DE/DX = 0.0 ! ! R35 R(27,30) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,18) 128.2369 -DE/DX = 0.0 ! ! A2 A(2,1,33) 113.1896 -DE/DX = 0.0 ! ! A3 A(3,1,18) 119.9353 -DE/DX = 0.0 ! ! A4 A(3,1,33) 101.0945 -DE/DX = 0.0 ! ! A5 A(18,1,33) 118.5655 -DE/DX = 0.0 ! ! A6 A(1,2,4) 111.7972 -DE/DX = 0.0 ! ! A7 A(1,2,17) 115.5818 -DE/DX = 0.0 ! ! A8 A(3,2,4) 108.4529 -DE/DX = 0.0 ! ! A9 A(3,2,17) 106.1889 -DE/DX = 0.0 ! ! A10 A(4,2,17) 113.0647 -DE/DX = 0.0 ! ! A11 A(2,4,5) 118.8975 -DE/DX = 0.0 ! ! A12 A(2,4,16) 117.1462 -DE/DX = 0.0 ! ! A13 A(5,4,16) 123.9129 -DE/DX = 0.0 ! ! A14 A(4,5,6) 117.3796 -DE/DX = 0.0 ! ! A15 A(4,5,10) 123.1199 -DE/DX = 0.0 ! ! A16 A(6,5,10) 119.4999 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.1699 -DE/DX = 0.0 ! ! A18 A(5,6,15) 118.7635 -DE/DX = 0.0 ! ! A19 A(7,6,15) 121.066 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.9602 -DE/DX = 0.0 ! ! A21 A(6,7,14) 119.9106 -DE/DX = 0.0 ! ! A22 A(8,7,14) 120.1291 -DE/DX = 0.0 ! ! A23 A(7,8,9) 120.2897 -DE/DX = 0.0 ! ! A24 A(7,8,13) 119.9097 -DE/DX = 0.0 ! ! A25 A(9,8,13) 119.8 -DE/DX = 0.0 ! ! A26 A(8,9,10) 120.0066 -DE/DX = 0.0 ! ! A27 A(8,9,12) 120.1318 -DE/DX = 0.0 ! ! A28 A(10,9,12) 119.8603 -DE/DX = 0.0 ! ! A29 A(5,10,9) 120.0708 -DE/DX = 0.0 ! ! A30 A(5,10,11) 120.956 -DE/DX = 0.0 ! ! A31 A(9,10,11) 118.9351 -DE/DX = 0.0 ! ! A32 A(1,18,19) 118.4705 -DE/DX = 0.0 ! ! A33 A(1,18,23) 123.6832 -DE/DX = 0.0 ! ! A34 A(19,18,23) 117.8457 -DE/DX = 0.0 ! ! A35 A(18,19,20) 121.2578 -DE/DX = 0.0 ! ! A36 A(18,19,32) 118.6539 -DE/DX = 0.0 ! ! A37 A(20,19,32) 120.0869 -DE/DX = 0.0 ! ! A38 A(19,20,21) 119.6309 -DE/DX = 0.0 ! ! A39 A(19,20,31) 122.2193 -DE/DX = 0.0 ! ! A40 A(21,20,31) 118.1496 -DE/DX = 0.0 ! ! A41 A(20,21,22) 120.5159 -DE/DX = 0.0 ! ! A42 A(20,21,26) 115.2889 -DE/DX = 0.0 ! ! A43 A(22,21,26) 124.1951 -DE/DX = 0.0 ! ! A44 A(21,22,23) 119.4453 -DE/DX = 0.0 ! ! A45 A(21,22,25) 120.3728 -DE/DX = 0.0 ! ! A46 A(23,22,25) 120.1818 -DE/DX = 0.0 ! ! A47 A(18,23,22) 121.3008 -DE/DX = 0.0 ! ! A48 A(18,23,24) 119.6827 -DE/DX = 0.0 ! ! A49 A(22,23,24) 119.0105 -DE/DX = 0.0 ! ! A50 A(21,26,27) 121.6401 -DE/DX = 0.0 ! ! A51 A(26,27,28) 110.2006 -DE/DX = 0.0 ! ! A52 A(26,27,29) 104.8539 -DE/DX = 0.0 ! ! A53 A(26,27,30) 110.2031 -DE/DX = 0.0 ! ! A54 A(28,27,29) 110.1632 -DE/DX = 0.0 ! ! A55 A(28,27,30) 111.0861 -DE/DX = 0.0 ! ! A56 A(29,27,30) 110.1605 -DE/DX = 0.0 ! ! D1 D(18,1,2,4) -147.4473 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) -16.2049 -DE/DX = 0.0 ! ! D3 D(33,1,2,4) 31.4951 -DE/DX = 0.0 ! ! D4 D(33,1,2,17) 162.7375 -DE/DX = 0.0 ! ! D5 D(2,1,18,19) 179.2914 -DE/DX = 0.0 ! ! D6 D(2,1,18,23) -0.4066 -DE/DX = 0.0 ! ! D7 D(3,1,18,19) -124.0971 -DE/DX = 0.0 ! ! D8 D(3,1,18,23) 56.2049 -DE/DX = 0.0 ! ! D9 D(33,1,18,19) 0.3983 -DE/DX = 0.0 ! ! D10 D(33,1,18,23) -179.2997 -DE/DX = 0.0 ! ! D11 D(1,2,4,5) 169.1596 -DE/DX = 0.0 ! ! D12 D(1,2,4,16) -8.5397 -DE/DX = 0.0 ! ! D13 D(3,2,4,5) -80.8384 -DE/DX = 0.0 ! ! D14 D(3,2,4,16) 101.4623 -DE/DX = 0.0 ! ! D15 D(17,2,4,5) 36.648 -DE/DX = 0.0 ! ! D16 D(17,2,4,16) -141.0513 -DE/DX = 0.0 ! ! D17 D(2,4,5,6) -170.9093 -DE/DX = 0.0 ! ! D18 D(2,4,5,10) 8.8143 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 6.6237 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) -173.6527 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 179.162 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -0.5677 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -0.5721 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 179.6983 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) -179.3419 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) 2.9271 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) 0.3761 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -177.3549 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.2937 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -179.7292 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -179.983 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) -0.0059 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.1837 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 179.9079 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) -179.7933 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) -0.0691 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.3796 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) 179.2115 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) 179.896 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) -0.513 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) 0.0964 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 177.873 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) -179.4958 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) -1.7191 -DE/DX = 0.0 ! ! D45 D(1,18,19,20) -179.0134 -DE/DX = 0.0 ! ! D46 D(1,18,19,32) 0.5673 -DE/DX = 0.0 ! ! D47 D(23,18,19,20) 0.7024 -DE/DX = 0.0 ! ! D48 D(23,18,19,32) -179.7169 -DE/DX = 0.0 ! ! D49 D(1,18,23,22) 179.3359 -DE/DX = 0.0 ! ! D50 D(1,18,23,24) -1.563 -DE/DX = 0.0 ! ! D51 D(19,18,23,22) -0.3639 -DE/DX = 0.0 ! ! D52 D(19,18,23,24) 178.7373 -DE/DX = 0.0 ! ! D53 D(18,19,20,21) -0.5134 -DE/DX = 0.0 ! ! D54 D(18,19,20,31) 179.6316 -DE/DX = 0.0 ! ! D55 D(32,19,20,21) 179.9119 -DE/DX = 0.0 ! ! D56 D(32,19,20,31) 0.0569 -DE/DX = 0.0 ! ! D57 D(19,20,21,22) -0.0175 -DE/DX = 0.0 ! ! D58 D(19,20,21,26) -179.8915 -DE/DX = 0.0 ! ! D59 D(31,20,21,22) 179.8434 -DE/DX = 0.0 ! ! D60 D(31,20,21,26) -0.0306 -DE/DX = 0.0 ! ! D61 D(20,21,22,23) 0.3486 -DE/DX = 0.0 ! ! D62 D(20,21,22,25) -179.5421 -DE/DX = 0.0 ! ! D63 D(26,21,22,23) -179.7891 -DE/DX = 0.0 ! ! D64 D(26,21,22,25) 0.3202 -DE/DX = 0.0 ! ! D65 D(20,21,26,27) 179.912 -DE/DX = 0.0 ! ! D66 D(22,21,26,27) 0.0432 -DE/DX = 0.0 ! ! D67 D(21,22,23,18) -0.1443 -DE/DX = 0.0 ! ! D68 D(21,22,23,24) -179.2514 -DE/DX = 0.0 ! ! D69 D(25,22,23,18) 179.7466 -DE/DX = 0.0 ! ! D70 D(25,22,23,24) 0.6396 -DE/DX = 0.0 ! ! D71 D(21,26,27,28) 61.3974 -DE/DX = 0.0 ! ! D72 D(21,26,27,29) 179.9242 -DE/DX = 0.0 ! ! D73 D(21,26,27,30) -61.5509 -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 0.395334D+01 0.100484D+02 0.335178D+02 x -0.196043D+01 -0.498292D+01 -0.166212D+02 y -0.338311D+01 -0.859901D+01 -0.286832D+02 z -0.583206D+00 -0.148236D+01 -0.494463D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.218868D+03 0.324329D+02 0.360864D+02 aniso 0.218030D+03 0.323087D+02 0.359483D+02 xx 0.150452D+03 0.222947D+02 0.248062D+02 yx 0.613304D+02 0.908822D+01 0.101120D+02 yy 0.284506D+03 0.421595D+02 0.469088D+02 zx 0.499025D+02 0.739478D+01 0.822781D+01 zy 0.713837D+02 0.105780D+02 0.117696D+02 zz 0.221645D+03 0.328444D+02 0.365443D+02 ---------------------------------------------------------------------- Dipole orientation: 6 1.05575558 -0.03663189 0.04277091 6 0.15716853 2.11419181 -1.49023409 35 3.45762596 3.59324383 -2.61632936 6 -1.31880482 1.21882851 -3.86563535 6 -2.73680059 3.09844765 -5.35845689 6 -4.34545765 2.18219542 -7.26875943 6 -5.75797790 3.85472631 -8.71943852 6 -5.57339374 6.45596977 -8.28958207 6 -3.96721868 7.38491134 -6.40983799 6 -2.55392386 5.71871663 -4.94602714 1 -1.26782659 6.47830611 -3.54013788 1 -3.80945602 9.40622117 -6.09649133 1 -6.67589502 7.76187848 -9.42614590 1 -7.00234424 3.13892647 -10.18504647 1 -4.46205105 0.15847379 -7.57350298 8 -1.29200412 -1.03924667 -4.33169776 1 -0.81213992 3.59977597 -0.45266405 6 1.34895163 -0.16317463 2.63306957 6 2.23713296 -2.49515092 3.72737111 6 2.52955995 -2.75101034 6.27698275 6 1.96898977 -0.67430438 7.89617153 6 1.10623477 1.66693014 6.87197650 6 0.80627432 1.90203538 4.31392940 1 0.17207226 3.69450317 3.54795138 1 0.69473456 3.24716018 8.10575148 8 2.31107183 -1.09622977 10.32037265 6 1.82452475 0.83372659 12.19466933 1 -0.16439947 1.39023780 12.14588211 1 2.26771378 -0.05615741 13.99506760 1 3.05928746 2.46008295 11.88122876 1 3.18467301 -4.49427347 7.13209115 1 2.66293678 -4.06819337 2.47996962 1 1.49303529 -1.70349014 -1.07873090 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.395334D+01 0.100484D+02 0.335178D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.395334D+01 0.100484D+02 0.335178D+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 0.218868D+03 0.324329D+02 0.360864D+02 aniso 0.218030D+03 0.323087D+02 0.359483D+02 xx 0.137947D+03 0.204416D+02 0.227444D+02 yx -0.234786D+02 -0.347916D+01 -0.387109D+01 yy 0.191105D+03 0.283189D+02 0.315090D+02 zx 0.583170D+02 0.864168D+01 0.961517D+01 zy -0.482508D+02 -0.715003D+01 -0.795548D+01 zz 0.327551D+03 0.485380D+02 0.540058D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C16H14Br1O2(1+)\BESSELMAN\30 -Dec-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq\\C16H14O2Br(+1)\\1,1\C,0.4205658745,-0.2189614593,-0.29697 40917\C,0.8701447212,0.2392977449,1.0325028476\Br,2.8273454336,-0.1798 236507,0.9241092406\C,0.7045929843,1.7752696035,1.1997932859\C,0.87459 56896,2.3689041688,2.5396192829\C,0.5277403078,3.7242215102,2.69596022 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0.00000451,0.00000861,0.00000173,-0.00000175\\\@ The archive entry for this job was punched. The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 1 hours 57 minutes 11.2 seconds. Elapsed time: 0 days 0 hours 9 minutes 47.0 seconds. File lengths (MBytes): RWF= 449 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 30 08:52:54 2020.